35
1   SCF Done:  E(RM06) =  -1055.42134356 
 C                 -6.22949600    0.09651200    1.33939500
 C                 -6.58251100    1.54613500    0.96252500
 H                 -5.63526700   -0.06145400    2.23590900
 H                 -6.97912100   -0.67008000    1.16118100
 H                 -7.56395400    1.73419000    0.53458200
 H                 -6.21973300    2.33876500    1.61200200
 C                 -5.61016500    0.76729300    0.18767000
 C                 -4.77723000    0.69892900   -0.83771200
 H                 -4.64899300    1.56312300   -1.48944100
 C                 -3.98548200   -0.52406500   -1.21261500
 H                 -4.12776600   -1.31871100   -0.47049300
 H                 -4.32579400   -0.91047100   -2.17872000
 O                 -2.59534300   -0.24042100   -1.41091400
 C                 -1.84273000   -0.05707200   -0.20543200
 H                 -2.47219300    0.40916600    0.56401400
 H                 -1.05155500    0.65321400   -0.44950500
 C                 -1.28926100   -1.36419900    0.28857700
 H                 -2.01387000   -2.17484600    0.34264200
 C                 -0.03324700   -1.62715800    0.66269700
 H                  0.20591200   -2.63875100    0.98509200
 C                  1.11487500   -0.66854000    0.68626800
 H                  0.81421300    0.36688000    0.53775300
 H                  1.65481300   -0.74187500    1.63224300
 S                  2.32448400   -1.13158500   -0.65883200
 C                  3.74442500   -0.12022600   -0.20647300
 C                  3.91900000    1.14238300   -0.78399600
 C                  4.69643500   -0.60400500    0.69834400
 C                  5.03238300    1.91442100   -0.45387600
 H                  3.18722400    1.51747700   -1.49122600
 C                  5.80588100    0.17293100    1.02791400
 H                  4.57034900   -1.58724200    1.13863300
 C                  5.97584900    1.43216900    0.45247900
 H                  5.16161000    2.89198700   -0.90727700
 H                  6.54019800   -0.20932100    1.72975900
 H                  6.84257700    2.03361400    0.70688500

44
[Rh(COD)Cl]2   SCF Done:  E(RM06) =  -1765.54216313
 C                 -3.42909600   -1.39045500   -0.39188800
 C                 -2.91016800   -1.43100100    0.91429500
 C                 -3.51213800   -0.76978600    2.13645200
 H                 -4.34992200   -1.36879000    2.52031700
 H                 -2.75030200   -0.77789200    2.92122800
 C                 -3.95421300    0.68395500    1.87628700
 H                 -4.99781800    0.71748000    1.55481800
 H                 -3.90755900    1.24769600    2.81155300
 C                 -3.07171600    1.36817800    0.83981500
 C                 -3.35201000    1.41406800   -0.53705900
 C                 -4.51966900    0.74597400   -1.23251400
 H                 -4.31184700    0.75942500   -2.30618100
 H                 -5.43575200    1.33700500   -1.09292000
 C                 -4.73727700   -0.71179600   -0.77808300
 H                 -5.43760500   -0.75424400    0.05951700
 H                 -5.20382800   -1.27515400   -1.59027300
 C                  3.35232500   -1.41315000   -0.53874700
 C                  3.07176300   -1.36902100    0.83813700
 C                  3.95407600   -0.68593500    1.87554200
 H                  4.99770200   -0.71874800    1.55405600
 H                  3.90755300   -1.25089100    2.81008000
 C                  3.51159600    0.76735700    2.13753700
 H                  2.74954600    0.77425700    2.92211900
 H                  4.34913500    1.36606400    2.52238400
 C                  2.90978100    1.42997700    0.91607200
 C                  3.42896000    1.39117500   -0.39005600
 C                  4.73730500    0.71324800   -0.77694300
 H                  5.20377000    1.27767100   -1.58844000
 H                  5.43756900    0.75487600    0.06076200
 C                  4.52007700   -0.74405600   -1.23309400
 H                  4.31260600   -0.75634800   -2.30683900
 H                  5.43619800   -1.33511000   -1.09384600
 H                  3.08070200    2.15986500   -1.07551200
 H                 -3.08089600   -2.15835800   -1.07826000
 H                 -2.21303900   -2.23584400    1.13687600
 H                 -2.89695000    2.22485000   -1.10184400
 H                  2.89767100   -2.22340000   -1.10464100
 H                  2.40719500   -2.13793600    1.22408900
 H                  2.21235900    2.23434600    1.13945500
 H                 -2.40690300    2.13637100    1.22677400
 Rh                -1.79295300   -0.00532500   -0.21261800
 Rh                 1.79302700    0.00543200   -0.21278300
 Cl                -0.00682300    1.69759400   -0.73226000
 Cl                 0.00679500   -1.69726400   -0.73343000 

20
COD   SCF Done:  E(RM06) =  -311.860441081
 C                  1.72283200   -0.69685300   -0.11879400
 C                  0.63092700   -1.59277300    0.41927200
 C                 -0.63072100    1.59299600   -0.41904900
 C                 -0.68570300   -1.57218700   -0.41832700
 C                 -1.72278500    0.69688800    0.11835100
 C                 -1.74657300   -0.63851900    0.11777700
 H                  2.56573900   -1.20962600   -0.58019600
 H                  0.39186800   -1.32691900    1.45556200
 H                 -0.43846500   -1.31790300   -1.45563900
 H                 -0.39140800    1.32760100   -1.45539000
 H                 -2.56620800    1.20961700    0.57886800
 H                  1.01080000   -2.61760000    0.44749900
 H                 -1.01062700    2.61782100   -0.44698400
 H                 -1.09964800   -2.58380900   -0.44308800
 H                 -2.60759300   -1.12135500    0.57803100
 C                  1.74646800    0.63859500   -0.11807800
 H                  2.60694800    1.12178500   -0.57901300
 C                  0.68565500    1.57189400    0.41883400
 H                  0.43833300    1.31667600    1.45589700
 H                  1.09965300    2.58346500    0.44454300
 

46
L   SCF Done:  E(RM06) =  -1379.50544604
 P                 -0.04653000   -0.17648000   -1.45150300
 O                  0.07733400    0.68152800   -0.01874700
 O                  1.52708500   -0.50487200   -1.78672300
 O                 -0.42742300   -1.64529200   -0.75740100
 C                 -0.26693400    2.02727800    0.05494100
 C                  0.68046700    2.93008300    0.52692500
 C                 -1.54909300    2.46442200   -0.27713300
 C                  0.34037800    4.27541800    0.66333600
 H                  1.67118200    2.57564400    0.78901000
 C                 -1.86889600    3.81302900   -0.14438700
 H                 -2.29142200    1.75484800   -0.62648400
 C                 -0.93453200    4.74353100    0.32808300
 H                  1.08610900    4.97184000    1.03529800
 H                 -2.86931600    4.14438700   -0.40807900
 C                 -1.72036700   -1.88697900   -0.29920200
 C                 -2.74337000   -2.17746300   -1.19720600
 C                 -1.96422600   -1.88628800    1.07242500
 C                 -4.01799100   -2.46965100   -0.71207400
 H                 -2.54042500   -2.18214200   -2.26296300
 C                 -3.24035400   -2.18705000    1.54032800
 H                 -1.15602300   -1.65385800    1.75659000
 C                 -4.28978600   -2.48312000    0.65989900
 H                 -4.81207100   -2.69447000   -1.41790500
 H                 -3.42350900   -2.18786500    2.61101200
 C                  2.55611400   -0.84907100   -0.90445600
 C                  2.61402800   -2.11209900   -0.31865100
 C                  3.57025400    0.07687300   -0.68768500
 C                  3.69342800   -2.43155500    0.50114400
 H                  1.82518200   -2.82966500   -0.50365600
 C                  4.64511700   -0.26169400    0.13375300
 H                  3.51790300    1.04969500   -1.16404800
 C                  4.72584400   -1.51659500    0.74569300
 H                  3.73351100   -3.41755600    0.95541900
 H                  5.43377600    0.46673400    0.29708900
 C                 -1.30542500    6.19789800    0.48432100
 H                 -2.03647600    6.33847100    1.28789600
 H                 -0.43283700    6.80984300    0.72271100
 H                 -1.75572300    6.59721400   -0.42949000
 C                 -5.66246200   -2.82845700    1.18218100
 H                 -6.41791200   -2.76228400    0.39608000
 H                 -5.69051000   -3.84959400    1.57861000
 H                 -5.96191300   -2.16164900    1.99559400
 C                  5.88028800   -1.87871100    1.64716700
 H                  5.55546600   -1.97750800    2.68859800
 H                  6.32750500   -2.83529000    1.36066000
 H                  6.66460000   -1.11930200    1.61716700

129
I-1   SCF Done:  E(RM06) =  -4385.39730038
 Rh                -0.23529400    1.31927900   -0.96487800
 Cl                -1.55670200    0.29935100   -2.83864200
 P                 -2.10726700    0.56166400    0.38935600
 O                 -1.74225800    0.62759100    1.99288300
 O                 -2.61914200   -0.97487900    0.22138000
 O                 -3.58147500    1.29713300    0.30804000
 C                 -1.80298400   -1.17332900    3.57526100
 H                 -0.93417000   -1.60152300    3.08901800
 C                 -2.36959700   -1.77708500    4.69563100
 H                 -1.92695400   -2.69058200    5.08165900
 C                 -3.49242300   -1.23034700    5.32914500
 C                 -4.03293900   -0.05219400    4.80114200
 H                 -4.90398400    0.39571400    5.27037100
 C                 -3.47717900    0.56633300    3.68262500
 H                 -3.90292600    1.48176700    3.29115000
 C                 -2.36405600   -0.00298300    3.07396700
 C                 -4.52538900   -1.34624100   -1.22759000
 H                 -4.01885800   -0.81261900   -2.02266900
 C                 -5.77683400   -1.92022800   -1.42895700
 H                 -6.25418000   -1.81294800   -2.39894900
 C                 -6.42774100   -2.63493200   -0.41391800
 C                 -5.77757500   -2.75933600    0.81703400
 H                 -6.25331500   -3.31114800    1.62229600
 C                 -4.52485700   -2.18532600    1.03942500
 H                 -4.02892100   -2.28815000    1.99708900
 C                 -3.91064000   -1.47871700    0.01391000
 C                 -4.28340200    3.52176800    0.86123200
 H                 -4.33030500    3.23513200    1.90532200
 C                 -4.65650100    4.80389300    0.45848100
 H                 -4.98824300    5.51552200    1.20859100
 C                 -4.61760000    5.18533400   -0.88667800
 C                 -4.18753700    4.23667700   -1.82383000
 H                 -4.14807000    4.50255500   -2.87630100
 C                 -3.81207400    2.95162200   -1.43996800
 H                 -3.47955900    2.22435100   -2.17098600
 C                 -3.86180000    2.60227200   -0.09318800
 C                 -0.05048500    3.01929900   -2.38376400
 C                  1.04294800    2.14807700   -2.48678500
 C                 -0.04171400    2.87461600    0.69001600
 C                  1.02716700    1.97670300    0.76537700
 C                  2.49622400    2.32641600   -2.71827700
 H                  3.21053500    1.80854900   -2.09002200
 H                  2.83899200    3.29417800   -3.07823600
 C                  1.65309600    1.44584800   -3.64343600
 H                  1.83078500    0.37753500   -3.59658100
 H                  1.41054800    1.81021400   -4.63871600
 C                 -7.78259900   -3.25377300   -0.65518400
 H                 -8.51423200   -2.50294600   -0.97011100
 H                 -7.74072900   -4.00881800   -1.44716700
 H                 -8.16806700   -3.73778100    0.24474500
 C                 -5.04818700    6.56368100   -1.32365700
 H                 -4.34356700    6.99633200   -2.03954100
 H                 -6.02676500    6.53546500   -1.81553900
 H                 -5.12774700    7.24614000   -0.47464700
 C                 -4.08007100   -1.87179900    6.56172600
 H                 -5.15516000   -1.69037000    6.63486300
 H                 -3.91708400   -2.95222200    6.56847700
 H                 -3.62153600   -1.46980000    7.47243000
 C                  2.45435400    2.37421700    0.53033500
 H                  3.05472200    1.53900000    0.18194700
 H                  2.53636900    3.20820000   -0.15714800
 S                  3.16826100    2.90401700    2.17951700
 C                  4.86854900    3.25098700    1.70473300
 C                  5.89865100    2.41839100    2.15494400
 C                  5.17722700    4.37050300    0.92233800
 C                  7.22408200    2.70487200    1.82683500
 H                  5.66353700    1.54955600    2.75994900
 C                  6.50109800    4.64260900    0.58405900
 H                  4.38453600    5.02845000    0.58278400
 C                  7.52735500    3.81297300    1.03781500
 H                  8.01737400    2.05596500    2.18397300
 H                  6.73136400    5.51027200   -0.02595400
 H                  8.55827400    4.03137000    0.77888600
 C                  0.06091300    4.34592800    0.37477200
 H                 -0.94776700    4.77279600    0.31417100
 H                  0.56560100    4.82819800    1.22011900
 C                  0.06216700    4.45922400   -1.96379900
 H                  0.59127400    5.00298800   -2.75663100
 H                 -0.93709000    4.90494200   -1.87453500
 O                  0.80098500    4.70778500   -0.77640600
 H                 -0.88123400    2.68140300    1.34634500
 H                 -0.89296200    2.83923800   -3.04545100
 H                  0.89891700    1.13882300    1.44410300
 P                  1.09438300   -0.92795400   -0.74916500
 O                  0.98163400   -1.62664300    0.74339200
 O                  2.68235300   -0.56651400   -0.92641400
 O                  1.08057600   -2.21435500   -1.79005300
 C                  1.80013500   -2.55158600    1.40206800
 C                  1.98403900   -3.84632900    0.92453700
 C                  2.36734500   -2.15753900    2.61023400
 C                  2.76128800   -4.73788500    1.66128800
 H                  1.52494700   -4.16298100   -0.00295000
 C                  3.13762200   -3.06411300    3.33531100
 H                  2.20332200   -1.15003700    2.97606100
 C                  3.35451200   -4.36744800    2.87356300
 H                  2.90192500   -5.74580800    1.28203900
 H                  3.57443000   -2.74885400    4.27827000
 C                  0.03774100   -3.03853400   -2.19786200
 C                 -0.95205900   -3.49344100   -1.33410200
 C                  0.06845200   -3.46878300   -3.52411500
 C                 -1.92216600   -4.37495600   -1.81560700
 H                 -0.98501600   -3.16120800   -0.30478100
 C                 -0.90221500   -4.35093200   -3.98270600
 H                  0.84846400   -3.10595500   -4.18403400
 C                 -1.91851700   -4.82112500   -3.13870400
 H                 -2.69629300   -4.71849300   -1.13655800
 H                 -0.87058200   -4.67727100   -5.01843800
 C                  3.82299600   -1.35421700   -1.13840800
 C                  4.04443400   -1.97902400   -2.36266800
 C                  4.78368100   -1.40446000   -0.13509600
 C                  5.23050900   -2.68114300   -2.56215500
 H                  3.29937300   -1.92025100   -3.14485100
 C                  5.96756500   -2.10685000   -0.35488600
 H                  4.60445600   -0.90244400    0.80820300
 C                  6.21193300   -2.76151200   -1.56646500
 H                  5.39470600   -3.17275100   -3.51681100
 H                  6.71131800   -2.14409700    0.43543800
 C                  4.21524800   -5.33677500    3.64496700
 H                  4.25591700   -5.08089300    4.70631800
 H                  3.84352400   -6.36094200    3.55740400
 H                  5.24508000   -5.33517800    3.27015800
 C                 -2.97407800   -5.76728200   -3.65550600
 H                 -3.64511900   -6.09169700   -2.85734300
 H                 -3.58608800   -5.29420000   -4.43070900
 H                 -2.52808100   -6.66139700   -4.10266800
 C                  7.50109100   -3.50666400   -1.80908600
 H                  7.32654900   -4.44792200   -2.33749900
 H                  8.19059700   -2.91701600   -2.42374000
 H                  8.01382600   -3.73588800   -0.87215500
 
129
I-TS1   SCF Done:  E(RM06) =  -4385.35110100 
 C                  0.14814500   -1.49971200   -0.46381800
 C                 -0.25753600   -0.82835000   -1.99426500
 H                  0.81441700   -0.97245600    0.20842100
 H                 -0.53451700   -2.20165400   -0.00070000
 H                 -1.18650300   -1.12414300   -2.46454300
 H                  0.14794800    0.12462600   -2.31156200
 C                  0.70894700   -1.89112300   -1.75229700
 C                  1.57776300   -2.70024700   -2.33725100
 H                  1.71219100   -2.65134800   -3.41696500
 C                  2.41332100   -3.71857100   -1.61262800
 H                  2.20262600   -3.70039500   -0.53673400
 H                  2.18240500   -4.72395800   -1.97754500
 O                  3.81392200   -3.55365700   -1.86689300
 C                  4.42524100   -2.47882000   -1.14422300
 H                  3.71254600   -1.65294400   -1.02124100
 H                  5.23547900   -2.11234900   -1.77629900
 C                  4.92750600   -2.94848600    0.19323900
 H                  4.24268200   -3.59984500    0.73331600
 C                  6.09336500   -2.65311300    0.77509800
 H                  6.31197900   -3.08984700    1.74721300
 C                  7.15985000   -1.75426000    0.22827700
 H                  6.82967100   -1.19016400   -0.64147000
 H                  7.49024900   -1.05163700    0.99609700
 S                  8.62887300   -2.78932900   -0.22990000
 C                  9.96192800   -1.60098000   -0.36900800
 C                  9.76173800   -0.23305700   -0.58767500
 C                 11.27058800   -2.09858400   -0.28819400
 C                 10.85813800    0.62083200   -0.71314600
 H                  8.76153800    0.17532000   -0.66704800
 C                 12.35721000   -1.24071500   -0.43030400
 H                 11.43928800   -3.15563300   -0.10734000
 C                 12.15786300    0.12476100   -0.63910700
 H                 10.68776500    1.68021600   -0.87787600
 H                 13.36386300   -1.64153400   -0.36550100
 H                 13.00633700    0.79312800   -0.74119500
 Rh                -1.45741800    0.27892400   -0.18617100
 P                  0.17315400    1.90908700   -0.08382500
 O                  0.31783800    2.91349100    1.20910500
 O                  0.22198900    3.06055300   -1.24589000
 O                  1.68436800    1.32090800   -0.30749600
 C                  0.23423200    2.55623300    2.55134000
 C                 -0.38212800    3.46706900    3.40693600
 C                  0.79823700    1.38867500    3.05400900
 C                 -0.43749000    3.19838700    4.76886600
 H                 -0.81828300    4.37033500    2.99591600
 C                  0.72701400    1.13238800    4.42574300
 H                  1.29811300    0.68590000    2.39831900
 C                  0.11323000    2.02545700    5.30637100
 H                 -0.92260300    3.91331900    5.42726200
 H                  1.16871500    0.21775000    4.80949500
 C                  2.85625500    2.06066800   -0.53215800
 C                  3.34536300    2.16020700   -1.83148800
 C                  3.55133100    2.61746100    0.53363700
 C                  4.54372300    2.82983900   -2.05854900
 H                  2.79251300    1.71628300   -2.65140900
 C                  4.74972800    3.28878800    0.28680300
 H                  3.17071900    2.52467200    1.54372800
 C                  5.26671200    3.40879400   -1.00633900
 H                  4.92111100    2.90590600   -3.07424400
 H                  5.28867400    3.72488600    1.12245500
 C                 -0.80674600    3.93924000   -1.59551500
 C                 -0.91727700    5.16434100   -0.94574100
 C                 -1.64377900    3.61771300   -2.65718600
 C                 -1.88966200    6.06900800   -1.36438300
 H                 -0.24551100    5.40404600   -0.13003700
 C                 -2.61018900    4.53628300   -3.06414500
 H                 -1.53596100    2.66356400   -3.16030700
 C                 -2.75391600    5.77312600   -2.42598300
 H                 -1.97330600    7.02513900   -0.85615200
 H                 -3.25992000    4.28370400   -3.89674300
 C                  0.04574900    1.75274700    6.78865300
 H                  0.59439800    2.50962300    7.35899900
 H                 -0.98717700    1.76858300    7.15011300
 H                  0.47129200    0.77786900    7.03638800
 C                  6.56567900    4.12922400   -1.27017800
 H                  6.43792500    4.92368400   -2.01194800
 H                  6.96320200    4.58275000   -0.35988500
 H                  7.32712300    3.44681600   -1.66239900
 C                 -3.82078300    6.75145100   -2.85063500
 H                 -3.46614900    7.78382300   -2.79107900
 H                 -4.15085400    6.56546400   -3.87527500
 H                 -4.70287600    6.67657100   -2.20477500
 Cl                -2.94761700    1.81239000    0.95318800
 P                 -3.27593700   -1.15052500   -0.41206800
 O                 -4.58251900   -0.65220300   -1.25456100
 O                 -2.88075700   -2.44977100   -1.32289100
 O                 -4.07470200   -1.78357900    0.87977200
 C                 -3.47257600   -2.26608300    2.04801600
 C                 -2.86345800   -1.40372800    2.95291800
 C                 -3.58028000   -3.62610800    2.32342100
 C                 -2.34637700   -1.92309100    4.13974800
 H                 -2.79898400   -0.34494600    2.73385100
 C                 -3.06168800   -4.12516800    3.51567600
 H                 -4.06971900   -4.28063700    1.61163000
 C                 -2.43535500   -3.28541000    4.44511100
 H                 -1.87250400   -1.24558300    4.84340000
 H                 -3.14955800   -5.18729800    3.72514600
 C                 -5.63443200    0.19824800   -0.90693400
 C                 -6.60511600   -0.20207700    0.00508700
 C                 -5.74963500    1.40797700   -1.58298800
 C                 -7.68911400    0.63819700    0.25345600
 H                 -6.51433500   -1.15540900    0.50957100
 C                 -6.84265800    2.23120000   -1.32647200
 H                 -4.98694600    1.69901200   -2.29593700
 C                 -7.82860700    1.86695400   -0.40120100
 H                 -8.44424400    0.32242600    0.96736000
 H                 -6.92654400    3.17562900   -1.85603700
 C                 -3.66131600   -3.55267100   -1.69567200
 C                 -3.27770600   -4.80496000   -1.22309800
 C                 -4.72757300   -3.42376500   -2.57805900
 C                 -3.98253300   -5.93426100   -1.62850300
 H                 -2.43250800   -4.88728900   -0.54932900
 C                 -5.42573300   -4.56714500   -2.96897200
 H                 -5.00837500   -2.44915700   -2.95469200
 C                 -5.07124100   -5.83740700   -2.50554400
 H                 -3.67800700   -6.90813200   -1.25604500
 H                 -6.26102100   -4.46132100   -3.65466400
 C                 -8.98980600    2.78228400   -0.10192600
 H                 -9.86681800    2.22250900    0.23221700
 H                 -8.73658200    3.49275600    0.69322400
 H                 -9.27586700    3.36883900   -0.97872300
 C                 -1.90666400   -3.82965800    5.74906400
 H                 -1.13270900   -3.18310800    6.16893200
 H                 -2.70462800   -3.90883600    6.49608200
 H                 -1.48287000   -4.82966800    5.62506000
 C                 -5.82008800   -7.07163500   -2.94326300
 H                 -6.14427500   -7.66828700   -2.08517500
 H                 -6.70645600   -6.81557400   -3.52735900
 H                 -5.19056000   -7.71948900   -3.56259300

129
I-2   SCF Done:  E(RM06) =  -4385.37680853
 C                  0.05887100    1.40502300    0.41891900
 C                  0.51510200    0.67398400   -1.74389300
 H                 -0.76879000    1.01932700    1.01485500
 H                  0.55638500    2.22060200    0.94374800
 H                  1.27518400    1.06638700   -2.42109300
 H                 -0.05777200   -0.10109600   -2.25517600
 C                 -0.29730200    1.70375000   -1.01522100
 C                 -1.08378300    2.65000800   -1.53228200
 H                 -1.19612200    2.71638800   -2.61478800
 C                 -1.82834600    3.68807600   -0.74288100
 H                 -1.73724700    3.50460400    0.33450600
 H                 -1.41792600    4.68382000   -0.94029700
 O                 -3.20716400    3.78920600   -1.12890100
 C                 -4.03423700    2.72686900   -0.64751300
 H                 -3.45433800    1.79679900   -0.58695600
 H                 -4.80544800    2.57539500   -1.40498900
 C                 -4.62988400    3.06877100    0.69186700
 H                 -3.96167300    3.60720600    1.36149000
 C                 -5.85703100    2.77967600    1.13423400
 H                 -6.14023200    3.10902300    2.13160800
 C                 -6.91238400    2.02025900    0.39002200
 H                 -6.53092600    1.55047100   -0.51418600
 H                 -7.34542000    1.24758700    1.02882200
 S                 -8.28413100    3.18882200   -0.05168100
 C                 -9.65335100    2.10481400   -0.44973800
 C                 -9.49267700    0.78179700   -0.87807800
 C                -10.94442000    2.64420000   -0.35852400
 C                -10.61120900    0.01138400   -1.19713300
 H                 -8.50542100    0.34548500   -0.97300300
 C                -12.05268100    1.87254600   -0.69589700
 H                -11.08268200    3.66515500   -0.01640100
 C                -11.89332000    0.55006100   -1.11192200
 H                -10.47206600   -1.01467700   -1.52320800
 H                -13.04547600    2.30478500   -0.62017800
 H                -12.75914100   -0.05246300   -1.36573900
 Rh                 1.40648500   -0.12928700   -0.02632600
 P                 -0.29389500   -1.75433500    0.02573700
 O                 -0.24756800   -2.97150800    1.11688900
 O                 -0.54567100   -2.63066300   -1.31867700
 O                 -1.78443400   -1.11628100    0.16995400
 C                  0.13649900   -2.88326800    2.45500400
 C                  0.92056200   -3.91914900    2.95593000
 C                 -0.30305600   -1.85957900    3.28717100
 C                  1.25568100   -3.92857100    4.30517500
 H                  1.25844500   -4.70313100    2.28817400
 C                  0.05212100   -1.88180200    4.63762400
 H                 -0.92587000   -1.06006600    2.90336400
 C                  0.82565000   -2.91445300    5.17314800
 H                  1.86473900   -4.74119300    4.69032200
 H                 -0.29432500   -1.07999100    5.28242700
 C                 -3.00333500   -1.79929500    0.02335200
 C                 -3.64090900   -1.78692700   -1.21355000
 C                 -3.58887300   -2.41314500    1.12227600
 C                 -4.88086100   -2.40485500   -1.34348100
 H                 -3.16986100   -1.29814600   -2.05831300
 C                 -4.83282600   -3.02825100    0.97313800
 H                 -3.08774000   -2.40564600    2.08313500
 C                 -5.49857800   -3.03856000   -0.25588500
 H                 -5.37546400   -2.39563900   -2.31043200
 H                 -5.28849000   -3.50725100    1.83435000
 C                  0.11375600   -3.75161900   -1.83152500
 C                 -0.07916000   -5.00469600   -1.26155100
 C                  0.87174300   -3.60128400   -2.98680100
 C                  0.51848900   -6.11624300   -1.85362100
 H                 -0.69058200   -5.10874800   -0.37423200
 C                  1.45676800   -4.72374200   -3.56649700
 H                  1.00093500   -2.61726300   -3.42246200
 C                  1.29743400   -5.99874500   -3.00984200
 H                  0.36614300   -7.09426700   -1.40677400
 H                  2.04924700   -4.60253700   -4.46850100
 C                  1.17732200   -2.95564800    6.63935400
 H                  0.64300900   -3.76278900    7.15217500
 H                  2.24579600   -3.13539400    6.79024500
 H                  0.91899600   -2.01989500    7.13943700
 C                 -6.84100200   -3.70774600   -0.41726400
 H                 -6.79960100   -4.50603800   -1.16516400
 H                 -7.18433900   -4.14785200    0.52119000
 H                 -7.60366500   -2.99716000   -0.75167300
 C                  1.96501300   -7.20282100   -3.62646900
 H                  1.43679300   -8.12632500   -3.37755300
 H                  2.01232200   -7.12233900   -4.71553700
 H                  2.99443700   -7.30989200   -3.26610700
 Cl                 3.06037000   -2.12535600   -0.16925600
 P                  3.15222900    1.41069700   -0.30274200
 O                  4.07678600    1.32833900   -1.63551900
 O                  2.60181100    2.92524900   -0.48537000
 O                  4.33706100    1.50688700    0.82623000
 C                  4.13561900    1.35430000    2.20641200
 C                  4.04761900    0.08493200    2.76258000
 C                  4.12490100    2.49053100    3.00993100
 C                  3.93507100   -0.04005400    4.14786000
 H                  4.07372200   -0.78881000    2.12152800
 C                  4.01351100    2.34569200    4.38959500
 H                  4.22024100    3.47075600    2.55825700
 C                  3.91485900    1.08040000    4.98410800
 H                  3.87225000   -1.03366300    4.57963200
 H                  4.01066000    3.23416000    5.01445600
 C                  5.04176600    0.39468500   -2.02807400
 C                  6.25729600    0.29879100   -1.36301700
 C                  4.79016400   -0.35719000   -3.17084800
 C                  7.22219100   -0.58600600   -1.84459700
 H                  6.44758000    0.90447000   -0.48614700
 C                  5.76711300   -1.22930600   -3.63938400
 H                  3.83754300   -0.25970000   -3.67887900
 C                  6.99845900   -1.36441400   -2.98405100
 H                  8.17022500   -0.66306800   -1.32086800
 H                  5.56580100   -1.81730500   -4.53010700
 C                  3.29821400    4.09783300   -0.81615500
 C                  3.41630100    5.08592400    0.15507100
 C                  3.76412400    4.31121700   -2.10883700
 C                  4.02777700    6.29417700   -0.17121300
 H                  3.02084400    4.91401900    1.14925600
 C                  4.37642200    5.52532100   -2.41558500
 H                  3.64636100    3.54432000   -2.86331800
 C                  4.52452000    6.53470700   -1.45771700
 H                  4.11375000    7.06352400    0.59046200
 H                  4.73868700    5.68839400   -3.42620000
 C                  8.04045900   -2.32955300   -3.49251200
 H                  8.99107200   -2.20364500   -2.96985600
 H                  7.72076800   -3.36760700   -3.35140200
 H                  8.22441600   -2.19463900   -4.56265100
 C                  3.79262300    0.94287500    6.48135500
 H                  3.83963700   -0.10273400    6.79226500
 H                  4.59145600    1.48324900    6.99828500
 H                  2.84392200    1.35434900    6.84206700
 C                  5.21362000    7.83394400   -1.79284400
 H                  6.27212000    7.80288700   -1.51055200
 H                  5.16973600    8.04664800   -2.86347000
 H                  4.76334300    8.67600600   -1.26102200

129
I-3   SCF Done:  E(RM06) =  -4385.38772197
 Rh                -0.16827400   -1.58395800    0.20077700
 Cl                -0.39403100   -1.53121100   -2.45259200
 P                 -2.05599200   -0.26610200    0.31273200
 O                 -2.21025600    0.83011600   -0.86434700
 O                 -2.04148600    0.60899700    1.67911500
 O                 -3.55890100   -0.89637100    0.46167900
 C                 -2.98632200    1.13699100   -3.09256100
 H                 -2.02412400    0.77044600   -3.42896700
 C                 -3.96534700    1.54524600   -3.99206900
 H                 -3.75127800    1.50762800   -5.05632100
 C                 -5.21729600    1.99742200   -3.55304700
 C                 -5.45218600    2.03364400   -2.17596400
 H                 -6.41002500    2.38486400   -1.80407600
 C                 -4.48090700    1.63432600   -1.25669800
 H                 -4.68361500    1.68102300   -0.19461900
 C                 -3.25462600    1.18195700   -1.72743100
 C                 -4.01638800    1.19900300    2.93277300
 H                 -4.15120900    0.15667700    3.19654400
 C                 -4.88132500    2.17871100    3.41511900
 H                 -5.70355600    1.88381300    4.06040000
 C                 -4.70986800    3.52988100    3.08719700
 C                 -3.63845200    3.87313700    2.25495400
 H                 -3.48076600    4.91269200    1.98403400
 C                 -2.76236500    2.90721300    1.76227100
 H                 -1.93545300    3.18104900    1.11834700
 C                 -2.96467400    1.57586900    2.10478200
 C                 -3.91018600   -2.20425200   -1.58751300
 H                 -2.94032400   -1.93542200   -1.99278300
 C                 -4.76197800   -3.04180700   -2.31164800
 H                 -4.43386800   -3.39918800   -3.28309700
 C                 -6.01207000   -3.42407400   -1.82060400
 C                 -6.39493400   -2.93915400   -0.56181600
 H                 -7.36128700   -3.21650600   -0.15042000
 C                 -5.56318600   -2.10570300    0.17668900
 H                 -5.86512800   -1.73120400    1.14836400
 C                 -4.32322400   -1.74223000   -0.34550000
 C                 -1.38156500   -3.26741800    0.86032300
 C                 -0.75656200   -3.21624100    2.22160300
 C                  1.16675700   -3.63319800   -0.47850700
 C                  2.09681300   -2.69560000   -0.13280500
 C                 -0.60406000   -4.20781800    3.10549200
 H                 -0.07401000   -4.04883600    4.04154400
 H                 -0.98898000   -5.20693800    2.92386300
 C                 -0.17049900   -1.84210800    2.28383200
 H                 -0.81290500   -1.09722100    2.74951600
 H                  0.83044300   -1.78434500    2.71270800
 C                 -5.63531000    4.58409500    3.64181400
 H                 -5.64114900    5.48059500    3.01771000
 H                 -6.66188400    4.21681100    3.71833200
 H                 -5.32685100    4.88965800    4.64807000
 C                 -6.92491600   -4.33292500   -2.60574100
 H                 -6.51423800   -4.55596100   -3.59261100
 H                 -7.08072400   -5.28531000   -2.08796600
 H                 -7.91213500   -3.88220500   -2.74795500
 C                 -6.27769000    2.41322600   -4.54208500
 H                 -7.10729700    2.92424700   -4.04874700
 H                 -5.87337100    3.08489500   -5.30501900
 H                 -6.69088300    1.54506000   -5.06715700
 C                  2.98823400   -2.76235500    1.07115700
 H                  3.36460500   -1.77957300    1.34543900
 H                  2.49344400   -3.19118900    1.94192300
 S                  4.45830900   -3.88314000    0.82968400
 C                  5.45296600   -2.98984200   -0.37574400
 C                  5.36688000   -3.31255700   -1.73444800
 C                  6.36426400   -2.01578500    0.04838600
 C                  6.17743200   -2.65680700   -2.66045300
 H                  4.66912600   -4.07357700   -2.06499400
 C                  7.17178600   -1.36335200   -0.88153100
 H                  6.44466900   -1.77494900    1.10289500
 C                  7.07955500   -1.68231600   -2.23627400
 H                  6.10247300   -2.90987200   -3.71303000
 H                  7.87671200   -0.60971300   -0.54585000
 H                  7.71050900   -1.17452000   -2.95834700
 C                  0.92958600   -4.91295200    0.24983300
 H                  1.60823800   -5.65658800   -0.18609800
 H                  1.17871500   -4.83524000    1.31045700
 C                 -1.49259800   -4.57240800    0.10020100
 H                 -2.30328200   -5.16214600    0.54868600
 H                 -1.79638300   -4.35820400   -0.93103400
 O                 -0.37183400   -5.46130500    0.08678900
 H                  0.73782400   -3.57023400   -1.47199000
 H                 -2.38935400   -2.86246100    0.89969000
 H                  2.39308100   -1.99354100   -0.90283800
 P                  1.31571900    0.43349700    0.08461500
 O                  0.49748600    1.84287400   -0.01343900
 O                  2.35160800    0.39663800   -1.15924600
 O                  2.43104600    0.71732800    1.28428000
 C                  0.89391000    3.15009900   -0.33042900
 C                  1.53851200    3.94942500    0.60885300
 C                  0.53838800    3.65886500   -1.57383800
 C                  1.84229600    5.26875500    0.28112500
 H                  1.79187700    3.55494000    1.58519600
 C                  0.84992500    4.98145600   -1.88303700
 H                  0.02257700    3.02626400   -2.28659200
 C                  1.50977500    5.80831000   -0.96745100
 H                  2.34560700    5.88950600    1.01671500
 H                  0.57039500    5.37384700   -2.85608500
 C                  2.24252400    0.84959600    2.65554900
 C                  1.06281800    1.30825600    3.23245700
 C                  3.34248800    0.54108500    3.45709400
 C                  0.98946800    1.44043900    4.62091700
 H                  0.20280300    1.55204200    2.62296500
 C                  3.25181900    0.68627300    4.83646700
 H                  4.25859000    0.19278900    2.99327100
 C                  2.07322300    1.13719300    5.44776800
 H                  0.06156500    1.79378600    5.06024600
 H                  4.11528000    0.44318600    5.44920400
 C                  3.31890900    1.26453900   -1.68428800
 C                  4.33780500    1.80861100   -0.91250600
 C                  3.26622500    1.49008800   -3.05740200
 C                  5.29765300    2.61177400   -1.53151900
 H                  4.38276700    1.61476800    0.15019900
 C                  4.23575700    2.28728300   -3.65551400
 H                  2.47028400    1.04155600   -3.64087300
 C                  5.26732800    2.86775000   -2.90468300
 H                  6.08838500    3.04181500   -0.92407700
 H                  4.18754900    2.46210400   -4.72651100
 C                  1.86947100    7.23134000   -1.31528600
 H                  1.31480700    7.58268700   -2.18808900
 H                  1.66160200    7.91270500   -0.48556600
 H                  2.93666600    7.32333900   -1.54602000
 C                  1.99033300    1.28907600    6.94642600
 H                  1.00836500    1.65194400    7.25720800
 H                  2.17007200    0.33658400    7.45546800
 H                  2.73986600    1.99507800    7.31857700
 C                  6.30783900    3.73558800   -3.56805000
 H                  6.86349800    3.18102200   -4.33128500
 H                  5.84969600    4.59426600   -4.06934300
 H                  7.02946700    4.11934400   -2.84376700

129
I-TS2   SCF Done:  E(RM06) =  -4385.37631521
Rh                -0.04828300    1.31071000    0.40764100
 Cl                -0.00702500    1.61073400   -2.21378100
 P                  2.06243400    0.06707300    0.18623200
 O                  2.26780100   -0.85469500   -1.13972700
 O                  2.22274100   -0.99338700    1.41278100
 O                  3.52660800    0.81784700    0.35459600
 C                  2.92459700   -0.67621800   -3.42162900
 H                  1.91191900   -0.36116600   -3.64403700
 C                  3.87924300   -0.81153800   -4.42372900
 H                  3.59628200   -0.60754400   -5.45250900
 C                  5.19389900   -1.20118300   -4.13150900
 C                  5.51743200   -1.45586400   -2.79632000
 H                  6.52648600   -1.76292800   -2.53797100
 C                  4.57173000   -1.33187100   -1.77708700
 H                  4.84341900   -1.54637100   -0.75163900
 C                  3.27955900   -0.93595900   -2.10000100
 C                  4.30682500   -1.54220000    2.49416000
 H                  4.34685100   -0.54122900    2.90734300
 C                  5.29338200   -2.48008700    2.79106800
 H                  6.11310300   -2.19394900    3.44345500
 C                  5.24704300   -3.77881200    2.26877000
 C                  4.17534300   -4.11238900    1.43259300
 H                  4.11280200   -5.11201400    1.01309400
 C                  3.17932400   -3.18751900    1.12396900
 H                  2.35404500   -3.45540700    0.47517800
 C                  3.25734400   -1.90551300    1.65678900
 C                  3.53478700    2.48086000   -1.44911200
 H                  2.62473700    2.09050100   -1.89173400
 C                  4.17325500    3.57909700   -2.03016700
 H                  3.74381100    4.01152500   -2.92882600
 C                  5.33961500    4.12446900   -1.48959700
 C                  5.85823800    3.53235600   -0.32891100
 H                  6.76494000    3.93020500    0.11802600
 C                  5.23702400    2.44164700    0.26778700
 H                  5.64424200    1.98712100    1.16419000
 C                  4.07415500    1.91951900   -0.29828000
 C                  1.10119800    3.19563100    1.41603100
 C                  0.55158800    2.69162700    2.69565600
 C                 -0.85632800    3.65814300    0.29743400
 C                 -1.81691700    2.60676600    0.34773700
 C                  0.32959400    3.42712900    3.79533200
 H                 -0.13144900    2.99023900    4.67676000
 H                  0.60488400    4.47537100    3.85533700
 C                  0.10204200    1.27679800    2.49425900
 H                  0.85506500    0.53626900    2.76265900
 H                 -0.82633800    1.04206700    3.01343400
 C                  6.30262100   -4.79590600    2.62504800
 H                  6.41714000   -5.54764100    1.84040600
 H                  7.27510800   -4.32472400    2.78798500
 H                  6.04272100   -5.32741000    3.54764200
 C                  6.02388800    5.31108200   -2.12233100
 H                  5.52566600    5.61345700   -3.04587900
 H                  6.02862700    6.17486400   -1.44918000
 H                  7.06835500    5.08909000   -2.36318400
 C                  6.21985500   -1.33457400   -5.22945600
 H                  7.17399800   -1.69959500   -4.84354200
 H                  5.88522100   -2.02877000   -6.00678100
 H                  6.40530900   -0.37306900   -5.71953400
 C                 -2.85378600    2.50212300    1.43469400
 H                 -3.32475400    1.52148600    1.43104500
 H                 -2.44769400    2.67237300    2.43134300
 S                 -4.22902100    3.76513700    1.32179400
 C                 -5.07127000    3.31099700   -0.20142800
 C                 -4.78172700    3.98844400   -1.39132200
 C                 -6.06540900    2.32567000   -0.19270900
 C                 -5.47281600    3.67480700   -2.56129000
 H                 -4.01855600    4.75851200   -1.40062700
 C                 -6.75123900    2.01355900   -1.36519200
 H                 -6.30366000    1.80796600    0.73014900
 C                 -6.45668700    2.68718600   -2.55052800
 H                 -5.23978800    4.20316300   -3.48017600
 H                 -7.51831500    1.24614100   -1.35053700
 H                 -6.99340000    2.44401100   -3.46179200
 C                 -0.92449700    4.86719100    1.17512900
 H                 -1.61511000    5.56820300    0.69318300
 H                 -1.32772400    4.63797500    2.16621600
 C                  1.43416400    4.64395400    1.20144900
 H                  2.15843400    4.95696900    1.96481500
 H                  1.91627300    4.76830300    0.22594800
 O                  0.32074000    5.53395700    1.29746700
 H                 -0.40897800    3.83844200   -0.67375600
 H                  1.94993800    2.61768600    1.06838100
 H                 -2.16899100    2.28293700   -0.62610300
 P                 -1.38692900   -0.55069600    0.21828800
 O                 -0.59551400   -1.87529100   -0.30014400
 O                 -2.62031300   -0.29644100   -0.79180500
 O                 -2.26590500   -1.08578400    1.50710200
 C                 -1.03404400   -3.08786600   -0.85318800
 C                 -1.66472500   -4.05290700   -0.07411400
 C                 -0.73121400   -3.33375300   -2.18674400
 C                 -2.01145300   -5.26977000   -0.65657400
 H                 -1.87732000   -3.86652900    0.97123800
 C                 -1.08301600   -4.55855500   -2.75035300
 H                 -0.22687200   -2.57307400   -2.77086600
 C                 -1.73250000   -5.54537200   -2.00080100
 H                 -2.50556100   -6.02058800   -0.04679800
 H                 -0.84422300   -4.74590800   -3.79285300
 C                 -1.85953900   -1.53647500    2.76020100
 C                 -0.64204800   -2.16524500    2.99477300
 C                 -2.78029100   -1.37272600    3.79513000
 C                 -0.34656300   -2.61439000    4.28380600
 H                  0.07915400   -2.29571800    2.19919800
 C                 -2.47022200   -1.83349500    5.06923100
 H                 -3.72724100   -0.88407500    3.59431200
 C                 -1.24626600   -2.46142800    5.34092000
 H                  0.60956600   -3.09813700    4.45897400
 H                 -3.19445800   -1.70066800    5.86786300
 C                 -3.67897700   -1.09283700   -1.25405100
 C                 -4.64409600   -1.60666700   -0.39729400
 C                 -3.78346000   -1.26170900   -2.63149200
 C                 -5.71370700   -2.32286500   -0.93747400
 H                 -4.56347100   -1.45556600    0.67047200
 C                 -4.85918800   -1.97391200   -3.15022200
 H                 -3.02782400   -0.83424100   -3.28035500
 C                 -5.84245600   -2.52178200   -2.31466800
 H                 -6.46385200   -2.72798700   -0.26493700
 H                 -4.93511100   -2.10449700   -4.22585900
 C                 -2.13726800   -6.86011100   -2.61947900
 H                 -1.63200300   -7.02652500   -3.57333200
 H                 -1.90394200   -7.70227500   -1.96193900
 H                 -3.21581600   -6.89118500   -2.80962600
 C                 -0.92067600   -2.94657400    6.73169000
 H                  0.04233400   -3.46060900    6.76030600
 H                 -0.87505800   -2.11512500    7.44282800
 H                 -1.68172800   -3.64076100    7.10191600
 C                 -6.99869200   -3.29881500   -2.89372400
 H                 -7.55387100   -2.70356200   -3.62556200
 H                 -6.65298100   -4.19910800   -3.41222200
 H                 -7.69967400   -3.61184000   -2.11704100

129
I-4   SCF Done:  E(RM06) =  -4385.42015513  
 Rh                 0.18694700   -1.03764700    0.18552000
 Cl                 0.27167800   -1.36326400   -2.38543500
 P                 -2.28313600   -0.37039600   -0.08575500
 O                 -2.89984000    0.36877900   -1.41216600
 O                 -2.71300900    0.71002600    1.06469100
 O                 -3.41028500   -1.55655900    0.15531000
 C                 -3.19006900   -0.41112000   -3.66180200
 H                 -2.12162800   -0.30976900   -3.81108800
 C                 -4.02679800   -0.83386700   -4.69178500
 H                 -3.59506800   -1.05372000   -5.66395200
 C                 -5.40555100   -0.98452300   -4.49725300
 C                 -5.92263600   -0.69892600   -3.22885800
 H                 -6.98749100   -0.80992400   -3.04646800
 C                 -5.10094600   -0.27223200   -2.18644800
 H                 -5.51610500   -0.04934200   -1.21111600
 C                 -3.73561600   -0.13165700   -2.41265000
 C                 -4.86971800    0.75155300    2.14161900
 H                 -4.62124700   -0.17064600    2.65362900
 C                 -6.08457600    1.39298900    2.37245200
 H                 -6.78962700    0.95115700    3.07053900
 C                 -6.41103900    2.59147900    1.72532200
 C                 -5.47656000    3.13202600    0.83480300
 H                 -5.70265000    4.06048300    0.31895600
 C                 -4.25573200    2.50454500    0.59175200
 H                 -3.53805700    2.93155500   -0.09850300
 C                 -3.96416500    1.31340900    1.24718300
 C                 -2.63803600   -3.60113500   -0.90260000
 H                 -2.35480000   -3.05633700   -1.79588500
 C                 -2.47790400   -4.98690800   -0.83871800
 H                 -2.06047900   -5.50481000   -1.69674800
 C                 -2.84990800   -5.71455300    0.29496300
 C                 -3.38981300   -5.00764100    1.37934600
 H                 -3.69188300   -5.54611900    2.27303700
 C                 -3.54959000   -3.62641200    1.33686300
 H                 -3.97310200   -3.08776500    2.17717500
 C                 -3.16967200   -2.92844100    0.19156400
 C                  1.09413100   -3.22536000    2.59707700
 C                  0.83435000   -1.81623900    3.07900400
 C                  1.32586100   -3.33354000    1.06460900
 C                  1.99498600   -2.13316500    0.39187500
 C                  1.40396700   -1.29981100    4.17719700
 H                  1.16968100   -0.29391900    4.51155500
 H                  2.10829300   -1.85756200    4.78699400
 C                 -0.16364400   -1.06920200    2.27197900
 H                 -1.09475700   -1.64941200    2.22973700
 H                 -0.39201100   -0.09386900    2.69443500
 C                 -7.71757200    3.29173300    2.00581200
 H                 -7.98779300    3.97462400    1.19722700
 H                 -8.53583900    2.57837500    2.13442400
 H                 -7.65915000    3.88330000    2.92647400
 C                 -2.68786700   -7.21312100    0.35777800
 H                 -2.04605900   -7.51050600    1.19320500
 H                 -3.65152600   -7.71201400    0.50287600
 H                 -2.24460700   -7.60596000   -0.55944600
 C                 -6.30513700   -1.41647200   -5.62880100
 H                 -7.23981100   -1.84315800   -5.25770500
 H                 -6.56680200   -0.56869700   -6.27230100
 H                 -5.82075500   -2.16313700   -6.26352800
 C                  3.22993000   -1.49978800    0.99568600
 H                  3.47668400   -0.57408000    0.48660000
 H                  3.11481100   -1.26408000    2.05215300
 S                  4.78683600   -2.52141600    0.98576400
 C                  5.28295100   -2.63441000   -0.73032600
 C                  6.21264300   -3.63743200   -1.04491100
 C                  4.84240500   -1.77294300   -1.74154200
 C                  6.70086000   -3.76354500   -2.34233700
 H                  6.55202000   -4.32197800   -0.27356900
 C                  5.32611500   -1.91716500   -3.04194800
 H                  4.12165700   -0.99284900   -1.53324200
 C                  6.25867100   -2.90565100   -3.35016500
 H                  7.42159900   -4.54384000   -2.56622700
 H                  4.96751700   -1.24463700   -3.81480600
 H                  6.63225600   -3.01081400   -4.36338400
 C                  2.05505400   -4.70051100    0.94355900
 H                  1.36119700   -5.48606600    0.62763500
 H                  2.88447600   -4.66390000    0.23512100
 C                  2.28343300   -3.99225300    3.17522100
 H                  3.16752600   -3.35318200    3.28542900
 H                  2.06989700   -4.44666300    4.14605200
 O                  2.54688400   -5.04865600    2.24833300
 H                  0.34619500   -3.46194100    0.57063600
 H                  0.19289400   -3.81357800    2.81666900
 H                  2.17176100   -2.35676100   -0.66067500
 P                  1.07092100    0.96327500    0.14560200
 O                 -0.02096000    2.01964800   -0.42766900
 O                  2.37120400    1.05510700   -0.80588100
 O                  1.68700800    1.67524300    1.47610200
 C                  0.14520100    3.24872800   -1.08996600
 C                  0.57112900    4.38454800   -0.40990100
 C                 -0.21619400    3.30868000   -2.42993500
 C                  0.65171300    5.59185000   -1.10009100
 H                  0.83020700    4.33767600    0.64057200
 C                 -0.13086100    4.52635500   -3.10192900
 H                 -0.55888000    2.41304400   -2.93444900
 C                  0.30875400    5.68638200   -2.45436400
 H                  0.98526000    6.47790300   -0.56809800
 H                 -0.41502300    4.57038600   -4.14890700
 C                  1.11083200    2.25793800    2.60563500
 C                 -0.23946500    2.56758600    2.71788500
 C                  1.99432600    2.55160300    3.64309800
 C                 -0.69963800    3.17116500    3.89064200
 H                 -0.93462500    2.33679100    1.92211800
 C                  1.51571000    3.15653700    4.79938500
 H                  3.04347700    2.29973500    3.53960600
 C                  0.15902300    3.47792500    4.94819400
 H                 -1.75680200    3.40442900    3.97224400
 H                  2.21196600    3.37953700    5.60266400
 C                  3.34084400    2.06076900   -0.98830900
 C                  4.25535600    2.36588000    0.01317100
 C                  3.43429600    2.64355500   -2.24574000
 C                  5.25790000    3.29727500   -0.25092300
 H                  4.19128300    1.88383200    0.97928100
 C                  4.44602600    3.56919400   -2.49076200
 H                  2.72627100    2.37171400   -3.01914400
 C                  5.37055300    3.91878200   -1.49972400
 H                  5.97128800    3.53427000    0.53278900
 H                  4.51702100    4.02161100   -3.47521100
 C                  0.42871000    6.99706400   -3.19108500
 H                 -0.15180500    6.99237000   -4.11621000
 H                  0.08349600    7.83451800   -2.57875800
 H                  1.47076500    7.20397300   -3.45917600
 C                 -0.34442100    4.13933100    6.20680000
 H                 -1.43326300    4.22179700    6.20637000
 H                 -0.05089900    3.57728700    7.09868900
 H                  0.06484800    5.14920900    6.31710100
 C                  6.44411600    4.94528200   -1.76181800
 H                  6.68518200    5.01094900   -2.82533200
 H                  6.12353200    5.94234900   -1.43889200
 H                  7.36384500    4.71166800   -1.21958600

83
I-5   SCF Done:  E(RM06) =  -3005.90096392
 Rh                -0.07046100   -1.37192800   -0.54357000
 Cl                -0.21360900   -0.82595200   -3.01701900
 P                  1.47422600    0.32042500   -0.11670200
 O                  1.25569300    1.79459000   -0.76261700
 O                  2.93160400   -0.03692700   -0.76903000
 O                  2.02212200    0.62245900    1.41049400
 C                  2.76912000    2.89768800   -2.26937100
 H                  2.46606600    2.20365100   -3.04486700
 C                  3.68751300    3.90996800   -2.52821900
 H                  4.10518100    4.00008600   -3.52681000
 C                  4.08191500    4.81080400   -1.52898800
 C                  3.52040300    4.66646200   -0.25726000
 H                  3.80390900    5.35221500    0.53537700
 C                  2.59641000    3.65791500    0.02113800
 H                  2.16537800    3.56302700    1.01054900
 C                  2.23332500    2.78037800   -0.99100100
 C                  3.32749900   -2.27719900   -1.56216600
 H                  2.65314700   -2.08879500   -2.39013000
 C                  3.98625500   -3.49894600   -1.43300000
 H                  3.81048600   -4.27271500   -2.17440200
 C                  4.86938000   -3.74293000   -0.37411500
 C                  5.07641800   -2.71827800    0.55756200
 H                  5.75928900   -2.87779700    1.38678200
 C                  4.42667600   -1.49036700    0.44502700
 H                  4.59785400   -0.69976000    1.16606100
 C                  3.54985300   -1.28344000   -0.61447400
 C                  0.27772200    1.82363200    2.61066400
 H                  0.06340500    2.43706900    1.74368300
 C                 -0.41409900    2.03125000    3.80564300
 H                 -1.17364300    2.80611600    3.84229600
 C                 -0.14255900    1.27474200    4.94855000
 C                  0.85312000    0.29108200    4.86100400
 H                  1.09139100   -0.30932100    5.73430100
 C                  1.54687100    0.06566700    3.67675900
 H                  2.31593300   -0.69626100    3.61517700
 C                  1.25113700    0.83239500    2.55151200
 C                 -2.46221400   -2.59805000    1.04502900
 C                 -1.06949900   -2.98762900    0.57135500
 C                 -2.89753300   -1.28063500    0.35414500
 C                 -1.73654200   -0.30040400    0.17259600
 C                 -0.84405900   -3.46822100   -0.72374600
 H                  0.11567800   -3.91369300   -0.97558800
 H                 -1.66825600   -3.70409400   -1.38358600
 C                  0.07159200   -2.49867100    1.27560500
 H                  1.02093000   -3.01913400    1.17154700
 H                 -0.07289000   -2.00964500    2.23263100
 C                  5.60212100   -5.05651200   -0.25991700
 H                  5.83940000   -5.29452700    0.77974900
 H                  5.01470900   -5.88079700   -0.67155100
 H                  6.54936500   -5.02828300   -0.81028300
 C                 -0.88747500    1.50385000    6.24000100
 H                 -0.20211900    1.74795700    7.05780000
 H                 -1.60325700    2.32330900    6.14847800
 H                 -1.44126700    0.60978700    6.54463600
 C                  5.07612400    5.90470100   -1.82999000
 H                  6.00452700    5.49693200   -2.24178700
 H                  4.68133700    6.60861300   -2.57010100
 H                  5.32935300    6.47351100   -0.93283400
 C                 -2.03012900    0.90196900   -0.70564900
 H                 -1.13738900    1.49410800   -0.88686900
 H                 -2.44190100    0.63361400   -1.67475100
 S                 -3.21196100    2.11028700    0.10051200
 C                 -4.81483200    1.69825200   -0.59646900
 C                 -5.03038100    1.69856700   -1.98062200
 C                 -5.88887400    1.45485300    0.26723100
 C                 -6.29843200    1.43001500   -2.48990300
 H                 -4.21109700    1.91155300   -2.65870000
 C                 -7.16159400    1.20970300   -0.24901400
 H                 -5.72907000    1.45222500    1.34011200
 C                 -7.36869000    1.18845300   -1.62695900
 H                 -6.45311500    1.42480300   -3.56416100
 H                 -7.98779300    1.02420700    0.42997100
 H                 -8.35717600    0.98892600   -2.02751300
 C                 -3.61518300   -1.77513100   -0.92296300
 H                 -4.55337700   -1.23915300   -1.08671300
 H                 -2.99769000   -1.67334800   -1.81870600
 C                 -3.56949600   -3.55255800    0.59981000
 H                 -3.27303800   -4.60369000    0.59143200
 H                 -4.44439600   -3.44246800    1.25445800
 O                 -3.89655100   -3.17590100   -0.74064800
 H                 -3.64014900   -0.79109400    0.99536600
 H                 -2.44897000   -2.48724800    2.13058600
 H                 -1.40477100    0.03310100    1.15621900

83
I-6   SCF Done:  E(RM06) =  -3005.90410363
Rh                 1.87412900   -0.29535400   -0.47790300
 Cl                 1.12660000    0.04428600   -3.00229200
 P                 -0.28976400    0.37049600    0.10489100
 O                 -0.48203600    0.52391200    1.73020800
 O                 -1.50351000   -0.63160300   -0.29647400
 O                 -0.93181200    1.75116500   -0.50018900
 C                 -1.95770700   -0.45671500    3.33248800
 H                 -1.29373300   -1.31276600    3.37536000
 C                 -3.09502600   -0.39402000    4.13476300
 H                 -3.31199100   -1.21889400    4.80689800
 C                 -3.95868700    0.70651700    4.08799200
 C                 -3.64539400    1.74602700    3.20450300
 H                 -4.29767300    2.61214000    3.14295100
 C                 -2.51068500    1.70152400    2.39657100
 H                 -2.28773000    2.51976500    1.72394200
 C                 -1.67162200    0.59314900    2.46635500
 C                 -2.63975200   -0.16098200   -2.38301600
 H                 -1.68000300   -0.05287100   -2.87609300
 C                 -3.83330200   -0.04564100   -3.08935000
 H                 -3.79529100    0.16378500   -4.15471900
 C                 -5.07596900   -0.20076300   -2.45932300
 C                 -5.08446000   -0.47818300   -1.08927500
 H                 -6.03136700   -0.60957700   -0.57408300
 C                 -3.89837000   -0.59223500   -0.36280900
 H                 -3.91429000   -0.81387500    0.69775600
 C                 -2.68581000   -0.42729400   -1.01788500
 C                  0.18640600    3.64715700    0.54409900
 H                  0.23940900    3.13251600    1.49583200
 C                  0.67112100    4.95070100    0.42204500
 H                  1.10161100    5.43296100    1.29452000
 C                  0.60788200    5.64438900   -0.78919600
 C                  0.03837800    4.98838000   -1.88977400
 H                 -0.02735200    5.50176600   -2.84469000
 C                 -0.44457300    3.68841700   -1.78886700
 H                 -0.88313100    3.18660300   -2.64333900
 C                 -0.36341000    3.02066000   -0.56926600
 C                  4.47064500    0.43833800    1.12065800
 C                  3.86112600    0.63593800   -0.26341800
 C                  3.81270100   -0.76784500    1.83252900
 C                  2.31862100   -0.88155300    1.48886600
 C                  3.99606500   -0.32844900   -1.27231600
 H                  3.75971000   -0.08033700   -2.29947500
 H                  4.63269000   -1.19079900   -1.12338900
 C                  2.86973600    1.63959300   -0.45585500
 H                  2.66921300    2.01886900   -1.45168500
 H                  2.67379500    2.33281600    0.35341300
 C                 -6.35863600   -0.06967500   -3.24292800
 H                 -7.23019300   -0.29180500   -2.62341100
 H                 -6.48216200    0.94380400   -3.63902200
 H                 -6.37528500   -0.75028700   -4.09999600
 C                  1.12423000    7.05592700   -0.91798700
 H                  1.57449500    7.40481400    0.01374300
 H                  1.88105700    7.13312000   -1.70493800
 H                  0.32029500    7.75152800   -1.18023600
 C                 -5.17157600    0.78510500    4.98139400
 H                 -4.95449500    1.35476300    5.89213900
 H                 -6.00656200    1.28329600    4.48227600
 H                 -5.50555600   -0.20772300    5.29163300
 C                  1.71657800   -2.28184800    1.53541900
 H                  2.26316600   -3.01371500    2.13323400
 H                  0.67786000   -2.26248700    1.86019700
 S                  1.70264800   -2.81252900   -0.26264800
 C                  0.12872900   -3.64784600   -0.50380400
 C                 -0.43876600   -4.44280700    0.49565500
 C                 -0.45738300   -3.58108300   -1.77076900
 C                 -1.60760100   -5.15431400    0.22670900
 H                  0.02121000   -4.51920100    1.47437200
 C                 -1.61723400   -4.30707000   -2.03090200
 H                 -0.02109700   -2.95548200   -2.54130400
 C                 -2.19766700   -5.09179400   -1.03456000
 H                 -2.04942400   -5.76611400    1.00663200
 H                 -2.07244800   -4.24811300   -3.01398100
 H                 -3.10458500   -5.65063800   -1.24015100
 C                  5.94264400    0.02359300    1.09342100
 H                  6.51834800    0.47482100    0.28271100
 H                  6.42352000    0.27825200    2.04754600
 C                  4.74630100   -1.94851700    1.46167800
 H                  5.00281800   -2.54042300    2.34660200
 H                  4.32218000   -2.62819800    0.71776300
 O                  5.94354800   -1.39329700    0.89545400
 H                  3.89572100   -0.61355700    2.91493200
 H                  4.33378600    1.35607400    1.69517900
 H                  1.75484600   -0.21587000    2.13940400

83
I-TS3   SCF Done:  E(RM06) =  -3005.87539419
 Rh                 1.79109700   -0.53108400   -0.60951000
 Cl                 1.02538700   -0.17385800   -3.02141600
 P                 -0.35519400    0.27666200    0.00812800
 O                 -0.63188000    0.00643400    1.60642700
 O                 -1.65811700   -0.38163200   -0.69595600
 O                 -0.77969000    1.84799000   -0.21579700
 C                 -2.49656800   -1.13815500    2.59419100
 H                 -2.08157700   -2.07668200    2.24555600
 C                 -3.67886500   -1.11184500    3.33059000
 H                 -4.17991200   -2.04873500    3.55526700
 C                 -4.23142500    0.09365100    3.77992700
 C                 -3.55845400    1.27945500    3.46457200
 H                 -3.96350500    2.23059600    3.79701600
 C                 -2.37398200    1.27208500    2.72967100
 H                 -1.86750900    2.20118300    2.49960300
 C                 -1.85134500    0.05781300    2.29727100
 C                 -2.61382100    0.66631100   -2.65393100
 H                 -1.64580500    0.61870100   -3.13909500
 C                 -3.72997200    1.17196300   -3.31446300
 H                 -3.61971800    1.52972400   -4.33427500
 C                 -4.98690400    1.22054400   -2.69676900
 C                 -5.09085700    0.73942700   -1.38805300
 H                 -6.05298900    0.75600300   -0.88477300
 C                 -3.98256700    0.23297600   -0.70836500
 H                 -4.07395300   -0.14148900    0.30396900
 C                 -2.75076900    0.20567800   -1.34843400
 C                  0.55626000    3.27329200    1.23670100
 H                  0.47228600    2.56974900    2.05627700
 C                  1.24779000    4.47377600    1.40908200
 H                  1.69926600    4.68445600    2.37388300
 C                  1.36320600    5.40661800    0.37481700
 C                  0.75966000    5.09995700   -0.85330800
 H                  0.82956000    5.80593800   -1.67579600
 C                  0.07128600    3.90702900   -1.04479100
 H                 -0.39157500    3.67327500   -1.99682700
 C                 -0.02425300    2.99536300    0.00379600
 C                  4.52505300    0.43680500    0.77511300
 C                  3.82076700    0.43022200   -0.57704500
 C                  3.94278100   -0.64340500    1.71672300
 C                  2.44474300   -0.83309600    1.51997600
 C                  3.85414500   -0.70242700   -1.42268300
 H                  3.62542900   -0.59759600   -2.47578600
 H                  4.47167900   -1.55027500   -1.15678400
 C                  2.88043600    1.43980400   -0.86007800
 H                  2.58446000    1.65403400   -1.87841900
 H                  2.74896100    2.24341100   -0.14676700
 C                 -6.18224500    1.78795700   -3.42159800
 H                 -7.11409400    1.55073200   -2.90354600
 H                 -6.11772600    2.87893500   -3.49965800
 H                 -6.25482800    1.39904000   -4.44136000
 C                  2.10817600    6.70430800    0.56451100
 H                  2.48150700    6.80529200    1.58575500
 H                  2.96557000    6.77413800   -0.11283000
 H                  1.46677800    7.56630100    0.35573700
 C                 -5.49594300    0.11182700    4.60220900
 H                 -5.27082300    0.06020200    5.67356900
 H                 -6.06866700    1.02756900    4.43680200
 H                 -6.13982400   -0.73877800    4.36617000
 C                  1.84418800   -2.09214900    1.49370100
 H                  2.42611800   -2.99381200    1.60212200
 H                  0.78794900   -2.18711700    1.70330800
 S                  1.51906600   -3.02575100   -0.88252700
 C                 -0.12045100   -3.68879800   -0.63007100
 C                 -0.33241800   -4.65532200    0.36682600
 C                 -1.17964800   -3.35567200   -1.48700900
 C                 -1.57643000   -5.26874000    0.50534300
 H                  0.48279800   -4.93568200    1.02535800
 C                 -2.41979800   -3.97376300   -1.34651600
 H                 -1.02442500   -2.61154900   -2.25747500
 C                 -2.62460600   -4.92977300   -0.35049100
 H                 -1.72297700   -6.01677800    1.27848800
 H                 -3.22875100   -3.70760800   -2.01957700
 H                 -3.59192700   -5.41067600   -0.24584100
 C                  5.99704100    0.02369000    0.70261500
 H                  6.50583500    0.34360700   -0.20875800
 H                  6.54172600    0.42611800    1.56759100
 C                  4.87023800   -1.86282000    1.48644300
 H                  5.21011500   -2.28039700    2.44008800
 H                  4.40523800   -2.66687400    0.91251300
 O                  5.99963100   -1.40519100    0.72803900
 H                  4.08508200   -0.30205600    2.74780800
 H                  4.42257800    1.43076400    1.21351000
 H                  1.84331300   -0.03552100    1.94316500

83
I-7   SCF Done:  E(RM06) =  -3005.88295425 
 Rh                 1.51572800    0.44878000   -0.60124300
 Cl                 0.58416900    0.95674000   -2.84626400
 P                 -0.77786000    0.08065800    0.01548000
 O                 -0.88043800   -0.28648300    1.61242300
 O                 -1.56239200   -1.16125300   -0.66554400
 O                 -1.92439800    1.23176000   -0.22075200
 C                 -1.78949200   -2.21611100    2.70466900
 H                 -0.88985200   -2.76055500    2.44028300
 C                 -2.80015500   -2.82265800    3.44569900
 H                 -2.67700800   -3.85531500    3.75851200
 C                 -3.96765300   -2.12924000    3.79049900
 C                 -4.09168500   -0.80294300    3.36307800
 H                 -4.98702100   -0.24098000    3.61134700
 C                 -3.08886100   -0.17875100    2.62131200
 H                 -3.20306900    0.84896100    2.29968000
 C                 -1.94190600   -0.89441400    2.29839800
 C                 -2.74374700   -0.82178900   -2.74841400
 H                 -1.84266500   -0.40578200   -3.18365600
 C                 -3.90661600   -0.97002000   -3.49879000
 H                 -3.90410600   -0.65733900   -4.53908800
 C                 -5.07075000   -1.51920000   -2.94436900
 C                 -5.03177800   -1.91929100   -1.60537300
 H                 -5.91564800   -2.35528900   -1.14938600
 C                 -3.87706600   -1.77407200   -0.83584700
 H                 -3.85504800   -2.09202500    0.19960500
 C                 -2.74354800   -1.22175000   -1.41643100
 C                 -1.48348900    3.08880500    1.28938700
 H                 -1.24788500    2.41115400    2.10106400
 C                 -1.46324800    4.46878600    1.49770200
 H                 -1.20277300    4.84656600    2.48190100
 C                 -1.77716000    5.36751100    0.47413300
 C                 -2.11417500    4.83989700   -0.78035600
 H                 -2.36291500    5.51288700   -1.59564700
 C                 -2.13610200    3.46803300   -1.00765900
 H                 -2.39608800    3.06444900   -1.97938100
 C                 -1.81611200    2.59771500    0.03087000
 C                  3.68271100    2.40410000    1.00395400
 C                  2.97108900    2.21625200   -0.33156900
 C                  3.52330600    1.16125700    1.91958500
 C                  2.25206600    0.38150500    1.63517300
 C                  3.43645300    1.28403400   -1.29648900
 H                  3.18114500    1.41329900   -2.34076900
 H                  4.35448700    0.74508300   -1.09946600
 C                  1.69452300    2.77493900   -0.47695200
 H                  1.26109000    2.95210400   -1.45033000
 H                  1.27909600    3.35228600    0.34035400
 C                 -6.32361700   -1.66531200   -3.77215900
 H                 -7.09427300   -2.22384300   -3.23645300
 H                 -6.74400000   -0.68816200   -4.03324200
 H                 -6.12289200   -2.18740800   -4.71260000
 C                 -1.78087800    6.85723000    0.71048800
 H                 -1.28488200    7.11551000    1.64858700
 H                 -1.27453900    7.39224400   -0.09788500
 H                 -2.80345200    7.24725200    0.76065100
 C                 -5.04209100   -2.78744700    4.61962900
 H                 -4.79997400   -2.74157000    5.68745700
 H                 -6.00938100   -2.29838200    4.48432700
 H                 -5.15685300   -3.84346800    4.36191100
 C                  2.20069300   -0.89220000    1.12538900
 H                  3.10084200   -1.41081000    0.83375000
 H                  1.33089000   -1.51482200    1.27535600
 S                  1.86227200   -1.74142400   -1.84842900
 C                  2.66084000   -3.08178000   -0.97745900
 C                  4.05789500   -3.23528600   -1.01335500
 C                  1.90183500   -4.06471200   -0.31933800
 C                  4.67266400   -4.33333100   -0.41433300
 H                  4.65965500   -2.48996700   -1.52271600
 C                  2.51816700   -5.16302800    0.27832500
 H                  0.82158100   -3.96869500   -0.29062900
 C                  3.90570400   -5.30186200    0.23469000
 H                  5.75283600   -4.43466400   -0.45931600
 H                  1.91178600   -5.91459000    0.77490300
 H                  4.38469000   -6.15840400    0.69818600
 C                  5.20548000    2.51644600    0.87259200
 H                  5.53933600    3.00614900   -0.04350900
 H                  5.61753700    3.05971300    1.73460900
 C                  4.89275800    0.43616500    1.79441200
 H                  5.39244000    0.42920000    2.77046300
 H                  4.83865100   -0.59038200    1.43578500
 O                  5.68047100    1.17192000    0.85341600
 H                  3.42035700    1.50975300    2.95113100
 H                  3.27080600    3.29315700    1.48257700
 H                  1.36772700    0.77351900    2.12383000

83
I-8   SCF Done:  E(RM06) =  -3005.88750331
 Rh                -1.15626600   -0.36481500   -0.95216900
 Cl                -1.30993900    1.64567900   -2.58981600
 P                  0.97545600    0.08490300   -0.11518600
 O                  2.03395000    0.24171200   -1.33557600
 O                  1.72381700   -1.11716200    0.69527600
 O                  1.33548100    1.27792600    0.93525800
 C                  4.11199400    1.44573900   -1.01805900
 H                  3.55939100    2.36347400   -0.85677300
 C                  5.50731200    1.44640500   -1.01152500
 H                  6.03047000    2.38042900   -0.83100700
 C                  6.23908000    0.27707100   -1.23738500
 C                  5.52829100   -0.90630100   -1.47963600
 H                  6.07011600   -1.82874300   -1.66728700
 C                  4.13708700   -0.92687600   -1.48752100
 H                  3.59646700   -1.84573100   -1.68247000
 C                  3.44082800    0.25373000   -1.25044800
 C                  1.98097500   -2.98278900    2.11401700
 H                  2.59769700   -3.42147900    1.33766700
 C                  1.75105300   -3.65257100    3.30985500
 H                  2.19602900   -4.63223800    3.45850300
 C                  0.95943900   -3.09028000    4.32117400
 C                  0.41320400   -1.82604400    4.09009800
 H                 -0.20028700   -1.35857100    4.85416400
 C                  0.63724200   -1.13305900    2.89824600
 H                  0.20956500   -0.14847400    2.76106800
 C                  1.41679000   -1.72402900    1.91094200
 C                  0.88851100    3.37238700   -0.26829300
 H                  0.67638200    2.85733800   -1.19723100
 C                  0.81100200    4.76207900   -0.20828900
 H                  0.56111300    5.30766200   -1.11373500
 C                  1.04015000    5.46355400    0.98140000
 C                  1.34995100    4.72098600    2.12560900
 H                  1.53311500    5.23324200    3.06540100
 C                  1.42974100    3.33057500    2.08841200
 H                  1.67184600    2.76027000    2.97823700
 C                  1.19518600    2.66678500    0.88995500
 C                 -2.28667500   -3.30913800   -1.92535000
 C                 -2.52478400   -2.18497700   -0.93581700
 C                 -0.79292900   -3.53080800   -2.28120100
 C                  0.03736100   -2.27135900   -2.27583500
 H                  0.98508500   -2.31396700   -1.74910000
 C                 -1.73927600   -2.05781800    0.25726200
 H                 -2.19125800   -1.60418200    1.13022400
 H                 -1.00554800   -2.82027400    0.47995900
 C                 -3.36341400   -1.13250900   -1.27890100
 H                 -3.81431500   -0.49653300   -0.53326100
 H                 -3.80978100   -1.10119000   -2.26682000
 C                  0.71332500   -3.83337400    5.61066300
 H                  0.18085700   -4.77356200    5.43323100
 H                  1.65319200   -4.08858800    6.11031300
 H                  0.11632400   -3.23992900    6.30620600
 C                  0.94729100    6.96891700    1.01997400
 H                  1.17639900    7.35789900    2.01440700
 H                  1.64269200    7.43128200    0.31207500
 H                 -0.05669500    7.31298400    0.75110200
 C                  7.74720300    0.27829100   -1.21507600
 H                  8.13034800   -0.26255800   -0.34304900
 H                  8.16108300   -0.21115800   -2.10161700
 H                  8.14523000    1.29420600   -1.17435400
 C                 -0.23467100   -1.19781800   -3.06178700
 H                  0.48972400   -0.41006000   -3.20383500
 H                 -1.09379200   -1.18914200   -3.72238700
 S                 -1.95564400    1.06451900    0.86694000
 C                 -3.64198800    1.60204500    0.62525600
 C                 -3.98319600    2.54345300   -0.35886500
 C                 -4.63835300    1.15399900    1.50862200
 C                 -5.28906600    3.01683200   -0.45696400
 H                 -3.21967800    2.88711700   -1.04494300
 C                 -5.94069300    1.64316600    1.41520200
 H                 -4.38715300    0.42577000    2.27210500
 C                 -6.27172900    2.57250800    0.42996000
 H                 -5.53837600    3.74308000   -1.22455500
 H                 -6.69686000    1.29196100    2.11053600
 H                 -7.28671000    2.94931200    0.35385400
 C                 -2.64607700   -4.67179400   -1.30569000
 H                 -3.48773900   -4.63953000   -0.61226100
 H                 -2.87220800   -5.39328200   -2.10304700
 C                 -0.33768400   -4.66241300   -1.32426000
 H                  0.05422200   -5.51362300   -1.89224800
 H                  0.42758500   -4.34455100   -0.61235500
 O                 -1.48881700   -5.06867400   -0.57422300
 H                 -0.75821000   -3.91986900   -3.30324900
 H                 -2.87725500   -3.12233100   -2.82259100

83
I-TS4   SCF Done:  E(RM06) =  -3005.85984415
 Rh                -1.01240100   -0.56513500   -1.20657900
 Cl                -1.18220500    1.67359600   -2.79088100
 P                  1.05979700    0.13267600   -0.24905000
 O                  2.06845100    0.60791600   -1.42842500
 O                  2.04429300   -0.98381700    0.44023400
 O                  1.21507600    1.24554700    0.93809500
 C                  3.83741600    2.17862400   -0.90925600
 H                  3.10090300    2.92969900   -0.65006500
 C                  5.19967500    2.47631900   -0.86642600
 H                  5.50965200    3.46984300   -0.55719200
 C                  6.16575500    1.52916300   -1.21861600
 C                  5.72541200    0.26254600   -1.62592500
 H                  6.45245900   -0.49083800   -1.91494600
 C                  4.37086100   -0.05363100   -1.67131200
 H                  4.03851900   -1.03368600   -1.99361900
 C                  3.43665000    0.91025800   -1.30632700
 C                  2.81460000   -2.75483600    1.78714200
 H                  3.58755500   -2.91255600    1.04312500
 C                  2.73937200   -3.55361900    2.92142200
 H                  3.47037600   -4.34580400    3.05583700
 C                  1.74358000   -3.35756900    3.88926000
 C                  0.82993700   -2.32373900    3.67738200
 H                  0.04862400   -2.13946800    4.40839500
 C                  0.89142400   -1.50533500    2.54668500
 H                  0.17301700   -0.70436300    2.42875700
 C                  1.88459800   -1.73174200    1.60016200
 C                  0.24557300    3.32602200    0.07825400
 H                  0.22519900    2.95531100   -0.93979500
 C                 -0.22053900    4.60767800    0.36463600
 H                 -0.57627800    5.22621100   -0.45437100
 C                 -0.24361400    5.10932400    1.67108500
 C                  0.21498500    4.27596800    2.69732000
 H                  0.20894100    4.63335100    3.72269200
 C                  0.68047100    2.98993000    2.43386000
 H                  1.03498300    2.34885800    3.23332500
 C                  0.68813300    2.52296700    1.12369800
 C                 -2.01299700   -3.47657900   -1.84530400
 C                 -2.53802200   -2.17436000   -1.23503900
 C                 -0.47409100   -3.58726900   -1.86082100
 C                  0.24362800   -2.27368800   -2.05881700
 H                  1.22909600   -2.22977100   -1.60664100
 C                 -2.66144000   -1.97707900    0.18229900
 H                 -3.59437500   -1.57717500    0.55122000
 H                 -2.14019400   -2.63897200    0.86099200
 C                 -2.98353500   -1.13755000   -2.06684900
 H                 -3.64575800   -0.36782700   -1.69138900
 H                 -2.97427800   -1.26143200   -3.14240200
 C                  1.67283400   -4.23601400    5.11365100
 H                  1.52660000   -5.28675400    4.84293000
 H                  2.59759000   -4.18308600    5.69717800
 H                  0.84889000   -3.94393200    5.76820700
 C                 -0.74080100    6.50557700    1.95379900
 H                 -0.80909800    6.69611100    3.02705700
 H                 -0.07336700    7.26117200    1.52550900
 H                 -1.73133900    6.67292700    1.51998400
 C                  7.63836700    1.84953900   -1.15356700
 H                  8.11600400    1.34502500   -0.30645300
 H                  8.16035100    1.52091500   -2.05678200
 H                  7.80966700    2.92168600   -1.03607000
 C                 -0.05354900   -1.35568700   -3.05333000
 H                  0.67686900   -0.61131600   -3.33967700
 H                 -0.84708100   -1.53364400   -3.76832400
 S                 -2.04366500    0.33887200    0.88091000
 C                 -3.64947800    1.08531000    0.67404600
 C                 -3.92443600    1.98502100   -0.36578300
 C                 -4.64042000    0.81292100    1.63077000
 C                 -5.17224700    2.59934000   -0.44163300
 H                 -3.16117800    2.19182600   -1.10691400
 C                 -5.88334900    1.43837500    1.55030300
 H                 -4.43298400    0.12213200    2.44146000
 C                 -6.15390000    2.33127000    0.51386800
 H                 -5.37542800    3.29513900   -1.24967400
 H                 -6.63995000    1.22505600    2.29872300
 H                 -7.12278900    2.81592700    0.45117900
 C                 -2.38526200   -4.71826300   -1.02889200
 H                 -3.36492800   -4.66438800   -0.55100400
 H                 -2.35544300   -5.61106800   -1.66795600
 C                 -0.15044600   -4.32362800   -0.53611400
 H                  0.52344600   -5.16928700   -0.71077400
 H                  0.30256100   -3.67107000    0.21217400
 O                 -1.39625200   -4.79909600   -0.00097100
 H                 -0.18631200   -4.24363000   -2.69105200
 H                 -2.41670700   -3.54106600   -2.85668500

83
I-9   SCF Done:  E(RM06) =  -3005.89962736
 Rh                -0.76715600   -0.61064300   -1.34073500
 Cl                -0.89139800    1.64469100   -2.84065800
 P                  1.19145300    0.11549500   -0.37756000
 O                  2.22324500    0.78447100   -1.43265300
 O                  2.23068800   -0.96474100    0.28013400
 O                  1.14967700    1.13041700    0.90677500
 C                  3.90845700    2.30454000   -0.57701400
 H                  3.13650700    2.97025600   -0.21037700
 C                  5.25646600    2.63618800   -0.43280300
 H                  5.51734100    3.56698100    0.06164200
 C                  6.26928400    1.80134900   -0.91262800
 C                  5.89224400    0.61234600   -1.55239600
 H                  6.65745900   -0.05369200   -1.94067900
 C                  4.55383100    0.26408500   -1.70288300
 H                  4.26958700   -0.65534500   -2.20200400
 C                  3.57048600    1.11488500   -1.20743300
 C                  2.98483800   -2.89841900    1.39439100
 H                  3.71192700   -3.00728200    0.59729100
 C                  2.93758100   -3.80154100    2.44948100
 H                  3.64285300   -4.62752300    2.46712800
 C                  2.00049900   -3.66770100    3.48406900
 C                  1.11596400   -2.58924800    3.42167700
 H                  0.37978000   -2.45367000    4.20834400
 C                  1.15063200   -1.66676400    2.37286000
 H                  0.46114500   -0.83342000    2.36743900
 C                  2.08793500   -1.83048800    1.35901600
 C                  0.25358500    3.27756600    0.14324800
 H                  0.48825600    3.06173800   -0.89119900
 C                 -0.33054500    4.49678200    0.49112100
 H                 -0.52163000    5.22320900   -0.29291800
 C                 -0.67042000    4.80044300    1.81192600
 C                 -0.40658700    3.83448400    2.79257400
 H                 -0.65436600    4.03975300    3.83000800
 C                  0.17196800    2.61266600    2.46710000
 H                  0.38464600    1.87453200    3.23220400
 C                  0.49713400    2.34055200    1.13950700
 C                 -2.36232300   -3.35378700   -1.77610200
 C                 -2.70802900   -1.91173100   -1.40547700
 C                 -0.92606100   -3.73517300   -1.36179100
 C                  0.08044000   -2.61494000   -1.50228500
 H                  0.95210700   -2.73929500   -0.86866800
 C                 -3.24624400   -1.60547200   -0.01530500
 H                 -4.31221600   -1.37223600   -0.03012500
 H                 -3.08735700   -2.43232400    0.67194000
 C                 -2.77355800   -0.95382300   -2.38780400
 H                 -3.24716100    0.00425400   -2.22122400
 H                 -2.57692400   -1.20882400   -3.42218300
 C                  1.96339300   -4.65512000    4.62388600
 H                  1.82477400   -5.67867300    4.26153700
 H                  2.89883000   -4.64251500    5.19287100
 H                  1.14975000   -4.43384600    5.31763600
 C                 -1.32306400    6.11128200    2.17388000
 H                 -0.89867400    6.53273100    3.08956200
 H                 -1.20748800    6.84953100    1.37724500
 H                 -2.39724100    5.98270600    2.34773500
 C                  7.72562000    2.16451100   -0.76074100
 H                  8.28090400    1.37720700   -0.24134900
 H                  8.20507800    2.30318700   -1.73533500
 H                  7.84982700    3.09008700   -0.19492800
 C                  0.25054600   -1.87705600   -2.70208200
 H                  1.22852400   -1.48423100   -2.96119600
 H                 -0.38257400   -2.07655100   -3.56195100
 S                 -2.34009000   -0.14780500    0.69884000
 C                 -3.58238900    1.16571000    0.62869300
 C                 -3.46817400    2.21763000   -0.28000100
 C                 -4.63665600    1.13360300    1.54860800
 C                 -4.42382400    3.23517600   -0.27384800
 H                 -2.64807400    2.23635700   -0.98873700
 C                 -5.59093400    2.14820600    1.53844700
 H                 -4.71136300    0.32502000    2.26817400
 C                 -5.48533300    3.20094200    0.62824600
 H                 -4.33550900    4.05255000   -0.98213400
 H                 -6.41106700    2.12000600    2.24855300
 H                 -6.22725200    3.99288300    0.62615600
 C                 -3.17336800   -4.41291400   -1.01973200
 H                 -4.19999600   -4.11682300   -0.79210500
 H                 -3.20634600   -5.34139600   -1.60339600
 C                 -1.10448700   -4.26170600    0.07418700
 H                 -0.47531400   -5.13472900    0.27115300
 H                 -0.87159900   -3.49420800    0.81849300
 O                 -2.48824300   -4.63071600    0.22082500
 H                 -0.59973900   -4.57328400   -1.99217900
 H                 -2.49834200   -3.46930300   -2.85239900

94
RhL2Cl   SCF Done:  E(RM06) =  -3329.89882727
 Rh                 0.21750300   -0.14982600    0.19424100
 P                  2.51030300   -0.40714600    0.12434100
 O                  3.51126500    0.34507900   -0.94015500
 O                  3.13630200   -1.90985100   -0.03993200
 O                  3.11906700   -0.06331800    1.59990500
 C                  3.40262700    1.66492800   -1.37198000
 C                  3.73881600    1.91936500   -2.69956200
 C                  3.04701200    2.70681200   -0.52182800
 C                  3.71035900    3.22494800   -3.17477500
 H                  4.01304800    1.09309900   -3.34575500
 C                  3.01575100    4.01130900   -1.02017700
 H                  2.80336000    2.51850300    0.51713500
 C                  3.34513500    4.29640900   -2.34688800
 H                  3.97365900    3.41394100   -4.21151000
 H                  2.73450000    4.81900300   -0.35134400
 C                  4.39785000   -0.37865800    2.08723700
 C                  4.53366700   -1.45977800    2.95197300
 C                  5.48763500    0.42253700    1.77113200
 C                  5.78226200   -1.74091400    3.49827100
 H                  3.66903900   -2.06780800    3.19342900
 C                  6.73258900    0.12383800    2.32572000
 H                  5.36823500    1.27330600    1.11082800
 C                  6.90471100   -0.95919400    3.19304900
 H                  5.88412600   -2.58486100    4.17436100
 H                  7.58235000    0.75271600    2.07776500
 C                  2.83199400   -2.79518100   -1.07896100
 C                  1.73760200   -3.64626600   -0.95686700
 C                  3.67546000   -2.87052500   -2.17962200
 C                  1.48579800   -4.57589200   -1.96154700
 H                  1.09522900   -3.57492700   -0.08643800
 C                  3.40918800   -3.81001500   -3.17563000
 H                  4.53028000   -2.20799300   -2.25054700
 C                  2.31382700   -4.67491700   -3.08790100
 H                  0.62911800   -5.23672600   -1.86590400
 H                  4.07037500   -3.86767400   -4.03498400
 C                  3.30126900    5.70529200   -2.88447500
 H                  4.22481100    5.96237900   -3.41195000
 H                  2.48010400    5.83224100   -3.59823600
 H                  3.15773200    6.43467100   -2.08436100
 C                  8.25640800   -1.29174700    3.77431300
 H                  8.68511000   -2.17919400    3.29575500
 H                  8.96415800   -0.47139000    3.63765000
 H                  8.19097500   -1.50645700    4.84476300
 C                  2.01920700   -5.68085900   -4.17301400
 H                  1.09397600   -5.43178400   -4.70348900
 H                  2.82313100   -5.71942600   -4.91112100
 H                  1.89074500   -6.68696500   -3.76244200
 Cl                 0.10803400    0.07469300   -2.16734000
 P                 -2.07268000   -0.22474400    0.39066000
 O                 -3.02356900   -1.11194500   -0.58921300
 O                 -2.35903900   -0.93369600    1.84060200
 O                 -2.98418100    1.14684700    0.41047500
 C                 -2.50001100    2.39532700    0.79626800
 C                 -2.83975900    3.48546000   -0.00082100
 C                 -1.75603200    2.57304400    1.95836100
 C                 -2.42571600    4.75927600    0.37247700
 H                 -3.42135900    3.32582700   -0.90178600
 C                 -1.34253900    3.85903900    2.31277900
 H                 -1.51129700    1.72935100    2.59343600
 C                 -1.66784200    4.97162000    1.53307700
 H                 -2.69504000    5.60527500   -0.25322700
 H                 -0.76201100    3.99083400    3.22080800
 C                 -4.00344100   -0.68741500   -1.49657100
 C                 -3.63100100   -0.17183700   -2.73345000
 C                 -5.34136800   -0.85895200   -1.16772300
 C                 -4.62160700    0.18158100   -3.64552500
 H                 -2.57959200   -0.05105500   -2.96971200
 C                 -6.32003700   -0.50348900   -2.09611500
 H                 -5.61308400   -1.26394900   -0.19984700
 C                 -5.98152100    0.02220600   -3.34691000
 H                 -4.32827100    0.58664400   -4.60984900
 H                 -7.36568200   -0.63788300   -1.83577000
 C                 -3.59972700   -1.31082000    2.37315600
 C                 -3.97666500   -2.64835000    2.30859100
 C                 -4.40274400   -0.37467200    3.01435700
 C                 -5.17518700   -3.04686200    2.89501200
 H                 -3.33618700   -3.36383500    1.80531000
 C                 -5.60064200   -0.79112300    3.59415500
 H                 -4.09684500    0.66358900    3.06505100
 C                 -6.00837700   -2.12869300    3.54739000
 H                 -5.46620800   -4.09183500    2.84188400
 H                 -6.22645200   -0.05687700    4.09256000
 C                 -7.04041300    0.39723500   -4.35412100
 H                 -6.89329100    1.41436800   -4.72966100
 H                 -7.01685300   -0.26973400   -5.22264900
 H                 -8.04178300    0.34084100   -3.92196300
 C                 -1.22185800    6.36064900    1.91734900
 H                 -0.54816300    6.78440200    1.16533900
 H                 -2.07256700    7.04383000    2.00388400
 H                 -0.69417700    6.36123000    2.87341700
 C                 -7.29024000   -2.57706000    4.20418000
 H                 -7.09875000   -2.99769300    5.19784200
 H                 -7.98712100   -1.74563900    4.33164000
 H                 -7.79131600   -3.35246400    3.61885300
 
129
II-TS1   SCF Done:  E(RM06) =  -4385.35892668
 C                  1.66152700   -1.24281700   -3.26957000
 C                  0.41372400    0.03885300   -3.37066900
 C                  1.15012500   -0.52005100   -4.49860600
 H                  1.19156800   -2.19371400   -3.05975700
 C                 -0.83026500    0.50860100   -3.26180700
 H                  1.89236800    0.12876300   -4.95696200
 H                  0.58375900   -1.10404600   -5.22303000
 C                 -1.64473800    0.88999500   -2.06923800
 H                 -1.31939800    0.73520700   -4.21306800
 H                 -1.24659600    0.46178700   -1.14815200
 H                  2.73583000   -1.21104700   -3.08812000
 Rh                 1.67093800    0.22208100   -1.53882300
 P                  1.91630400    1.68261500    0.26627400
 O                  2.40430500    3.23601100    0.03860500
 O                  2.94415200    1.37394600    1.50340400
 O                  0.53914300    1.84107900    1.11931300
 C                  1.94361400    4.21328000   -0.83268900
 C                  4.30530000    1.10544100    1.44672900
 C                  0.36517200    2.54534300    2.32315100
 C                  0.67510700    4.20485200   -1.39967300
 C                  2.81630900    5.27246300   -1.07687000
 C                  4.85794100    0.52426600    2.58830100
 C                  5.10813400    1.41039100    0.35247600
 C                  0.57869800    1.89317100    3.53433000
 C                 -0.09767500    3.85363200    2.29152100
 C                  0.29203600    5.25931800   -2.23135700
 H                 -0.01046000    3.38810000   -1.21240800
 C                  2.41540200    6.31637900   -1.90143900
 H                  3.80124100    5.26400400   -0.62336300
 C                  6.22054100    0.25343200    2.62941100
 H                  4.21575100    0.29400200    3.43113600
 C                  6.47411700    1.12385900    0.41250100
 H                  4.69054200    1.86275800   -0.53895700
 C                  0.32893200    2.57126000    4.72333900
 H                  0.93340700    0.87028600    3.53987700
 C                 -0.34282700    4.51814800    3.49399900
 H                 -0.26988400    4.34767100    1.34263300
 C                  1.14639300    6.33120100   -2.49813300
 H                  3.10482500    7.13512000   -2.08726400
 C                  7.05751100    0.54845700    1.54334500
 H                  6.64129600   -0.19553700    3.52468800
 H                  7.09259900    1.36451500   -0.44696800
 C                 -0.13409000    3.89422800    4.72717900
 H                  0.49730300    2.05946900    5.66661200
 H                 -0.70329600    5.54191100    3.46474900
 H                 -0.69827600    5.23882000   -2.67651800
 C                  0.72948800    7.47035400   -3.39535900
 H                  1.39446500    7.56063100   -4.26045900
 H                 -0.28663100    7.33244100   -3.77128400
 H                  0.76239200    8.42884900   -2.86705700
 C                 -0.40571700    4.61056500    6.02681500
 H                  0.47266300    4.60033800    6.67959400
 H                 -0.68485900    5.65277300    5.85838500
 H                 -1.22057400    4.13339300    6.58139300
 C                  8.53655200    0.25684100    1.60703300
 H                  9.02230100    0.82974500    2.40385200
 H                  8.72838200   -0.80099500    1.81353800
 H                  9.03372100    0.50868100    0.66788400
 H                 -1.64229700    1.98457200   -1.95902700
 O                 -2.99112700    0.46387500   -2.30756200
 C                 -3.96951500    1.11502700   -1.49656500
 H                 -4.91500300    0.99677900   -2.02827100
 H                 -3.74656500    2.19223600   -1.45942000
 C                 -4.04537400    0.54960700   -0.10315800
 H                 -3.09629400    0.22259900    0.31493000
 C                 -5.13594900    0.43856400    0.66068800
 H                 -5.02821400    0.00784200    1.65408100
 C                 -6.52340000    0.86435400    0.29912100
 H                 -6.95885500    1.46105600    1.10317800
 H                 -6.57013000    1.44207100   -0.62265600
 S                 -7.60786900   -0.64379500    0.10925700
 C                 -9.24071400    0.11610300    0.08678700
 C                 -9.91412600    0.37755200    1.28578500
 C                 -9.85560900    0.42275400   -1.13207500
 C                -11.18483000    0.95002500    1.26335100
 H                 -9.44538300    0.13000700    2.23210600
 C                -11.12900800    0.99107100   -1.14951300
 H                 -9.33935200    0.21547700   -2.06307400
 C                -11.79431700    1.25667900    0.04668600
 H                -11.70063400    1.15016200    2.19708200
 H                -11.60006300    1.22483200   -2.09890100
 H                -12.78571000    1.69768800    0.03130500
 P                  0.84374500   -1.43211600   -0.28400700
 O                  1.07520900   -1.20320200    1.31622300
 O                  1.48232300   -2.92064800   -0.55294300
 O                 -0.72667600   -1.85832900   -0.34467400
 C                  0.70394300   -2.08208900    2.34391600
 C                  1.61959100   -3.01660100    2.81075600
 C                 -0.55161900   -1.95613300    2.93210000
 C                  1.26501400   -3.83995400    3.87997500
 H                  2.59785700   -3.09550800    2.35091000
 C                 -0.88786900   -2.78653700    3.99714100
 H                 -1.25062600   -1.21592900    2.56167300
 C                  0.01033900   -3.74327300    4.48952400
 H                  1.98349100   -4.56801400    4.24406500
 H                 -1.86820800   -2.68627200    4.45381700
 C                 -1.39042200   -3.02878900   -0.73512700
 C                 -2.36498500   -2.90528800   -1.72163500
 C                 -1.16059200   -4.24896100   -0.11068700
 C                 -3.10541500   -4.02469700   -2.09028100
 H                 -2.55664200   -1.93528700   -2.16620100
 C                 -1.90994400   -5.36026300   -0.49911600
 H                 -0.41445800   -4.33678800    0.66789600
 C                 -2.89021500   -5.27324600   -1.49211800
 H                 -3.86962300   -3.92065500   -2.85533000
 H                 -1.72616800   -6.31158800   -0.00870400
 C                  2.79432800   -3.27701800   -0.84964200
 C                  2.96015300   -4.39670800   -1.66259500
 C                  3.89804900   -2.60587900   -0.33734300
 C                  4.24308300   -4.83725000   -1.96687100
 H                  2.08611700   -4.90920600   -2.04870800
 C                  5.17895200   -3.05988100   -0.66032800
 H                  3.77504200   -1.74061400    0.30188000
 C                  5.37797800   -4.17705900   -1.47468300
 H                  4.36318300   -5.71022400   -2.60199800
 H                  6.03601400   -2.52685200   -0.26155000
 C                 -0.37237100   -4.63367300    5.64556600
 H                 -1.26140600   -5.22827900    5.41241500
 H                  0.43323500   -5.32468000    5.90218400
 H                 -0.60709100   -4.04715100    6.53963900
 C                 -3.69995300   -6.47664200   -1.90731800
 H                 -3.54309600   -6.71768400   -2.96383900
 H                 -3.43423700   -7.35962100   -1.32215100
 H                 -4.77231400   -6.29963700   -1.77716500
 C                  6.76316000   -4.66798900   -1.81514600
 H                  6.93430300   -5.67837300   -1.42924100
 H                  6.91666100   -4.71024800   -2.89804200
 H                  7.53223400   -4.01683600   -1.39463000
 Cl                 3.09270900    1.72095900   -2.93027800

129
II-2   SCF Done:  E(RM06) =  -4385.38027951
 C                  2.28310300   -2.07895300   -2.70802000
 C                  0.63596900   -0.47552400   -2.92921900
 C                  1.38840000   -1.45311000   -3.78599000
 H                  1.92750800   -3.04477100   -2.35616800
 C                 -0.51696800    0.13894000   -3.16363500
 H                  1.98911200   -0.93024600   -4.53500500
 H                  0.73167900   -2.16553600   -4.30110600
 C                 -1.33126700    1.01743500   -2.27119300
 H                 -0.95913400   -0.02767400   -4.15044000
 H                 -0.95257900    1.00831800   -1.24744700
 H                  3.34751600   -2.11645300   -2.93159600
 Rh                 1.96757600   -0.47961100   -1.40848700
 P                  1.74923200    1.72768200    0.05887100
 O                  2.45093400    3.17621900   -0.32255900
 O                  2.43675600    1.60583800    1.54840500
 O                  0.24826000    2.14339500    0.54667200
 C                  2.44267300    3.87296700   -1.52444900
 C                  3.76098600    1.37418100    1.89037500
 C                 -0.09722400    3.09000400    1.52507100
 C                  1.33972300    3.91634200   -2.36829400
 C                  3.58938300    4.60605100   -1.82662500
 C                  4.00106300    1.13158700    3.24359200
 C                  4.81551200    1.38577500    0.98223900
 C                 -0.33715000    2.66172800    2.82760300
 C                 -0.27629700    4.41981300    1.16882500
 C                  1.40210900    4.67994000   -3.53591400
 H                  0.43699400    3.36808200   -2.12939400
 C                  3.62997600    5.36805900   -2.98763800
 H                  4.43805900    4.56733200   -1.15283000
 C                  5.30002400    0.90494800    3.68241500
 H                  3.16699600    1.12622000    3.93650100
 C                  6.11347900    1.15239200    1.44409200
 H                  4.64780200    1.57222900   -0.07155900
 C                 -0.75416700    3.58636100    3.78017900
 H                 -0.20222400    1.61840000    3.08559900
 C                 -0.69318000    5.33352300    2.13777700
 H                 -0.10199300    4.73878400    0.14799000
 C                  2.53987200    5.41753500   -3.86874200
 H                  4.52936300    5.93317300   -3.21561100
 C                  6.38430900    0.91255400    2.79292000
 H                  5.47372600    0.71956500    4.73864100
 H                  6.92856300    1.16405600    0.72673500
 C                 -0.93719500    4.93785000    3.45593700
 H                 -0.94190000    3.24826200    4.79529100
 H                 -0.83193800    6.37257000    1.85470000
 H                  0.53797100    4.70042200   -4.19332700
 C                  2.60297200    6.24558400   -5.12836300
 H                  3.42130700    5.92035100   -5.77883000
 H                  1.67545700    6.17359500   -5.70028100
 H                  2.77542100    7.30337600   -4.90412700
 C                 -1.38209400    5.92695700    4.50451900
 H                 -0.63372200    6.02928800    5.29741300
 H                 -1.54775600    6.91736600    4.07549500
 H                 -2.31298400    5.60907300    4.98430500
 C                  7.79129100    0.68282800    3.28699500
 H                  8.13636700    1.51630900    3.90835000
 H                  7.85861000   -0.22082400    3.90042800
 H                  8.49373500    0.57776100    2.45740100
 H                 -1.31253100    2.05832500   -2.62859400
 O                 -2.68999800    0.55609200   -2.32286400
 C                 -3.64487600    1.45655800   -1.75770200
 H                 -4.60379600    1.17801600   -2.19647700
 H                 -3.41517300    2.48060200   -2.08988000
 C                 -3.68111400    1.39932600   -0.25561200
 H                 -2.70742400    1.39719300    0.22863900
 C                 -4.76198000    1.38151200    0.53095100
 H                 -4.61018900    1.34467400    1.60794100
 C                 -6.19222500    1.42323200    0.09669300
 H                 -6.73211300    2.19767800    0.64551700
 H                 -6.31521700    1.60598800   -0.96939900
 S                 -7.01494800   -0.19872200    0.52026700
 C                 -8.75240000    0.24507300    0.35468300
 C                 -9.43545800    0.83546400    1.42448800
 C                 -9.43670500   -0.03045200   -0.83411800
 C                -10.78607900    1.15627600    1.30016800
 H                 -8.91151200    1.03842300    2.35226900
 C                -10.78968800    0.28706400   -0.95164700
 H                 -8.91252800   -0.49388900   -1.66272400
 C                -11.46530700    0.88196100    0.11299100
 H                -11.30844100    1.61422800    2.13401400
 H                -11.31416700    0.06834400   -1.87630100
 H                -12.51813500    1.12787800    0.01974400
 P                  0.70308500   -1.79513100   -0.09506000
 O                  0.45599900   -1.10008700    1.35139500
 O                  1.35009300   -3.25886800    0.27333600
 O                 -0.81397700   -2.27210600   -0.40658800
 C                 -0.15959300   -1.70706100    2.46194500
 C                  0.63832600   -2.29160700    3.43769600
 C                 -1.54096100   -1.64631500    2.60695800
 C                  0.03623300   -2.83072200    4.57315300
 H                  1.71490600   -2.31670100    3.31447700
 C                 -2.12485800   -2.19113000    3.74850000
 H                 -2.14772100   -1.18093700    1.84005000
 C                 -1.35178600   -2.79511700    4.74777500
 H                  0.66192000   -3.28499300    5.33555500
 H                 -3.20375700   -2.14213200    3.86107500
 C                 -1.33156600   -3.24379900   -1.27472700
 C                 -2.25055300   -2.82061100   -2.22994300
 C                 -1.03662000   -4.59297100   -1.11441700
 C                 -2.85367900   -3.76561300   -3.05472700
 H                 -2.48820400   -1.76619500   -2.30965900
 C                 -1.64802700   -5.52266000   -1.95677600
 H                 -0.35303000   -4.91481600   -0.34072500
 C                 -2.55918500   -5.13102400   -2.94205700
 H                 -3.57192400   -3.43154000   -3.79804300
 H                 -1.41497300   -6.57570200   -1.83003200
 C                  2.70528400   -3.58099700    0.32981000
 C                  3.07040300   -4.84723700   -0.12021000
 C                  3.65676500   -2.71728500    0.85849100
 C                  4.40185400   -5.24085200   -0.04572700
 H                  2.31491000   -5.50962300   -0.52709500
 C                  4.99098100   -3.12620500    0.91623100
 H                  3.37205800   -1.74040800    1.23220700
 C                  5.38889900   -4.38795000    0.46819100
 H                  4.67844000   -6.23016800   -0.39831100
 H                  5.72893200   -2.44508400    1.32748600
 C                 -1.99960400   -3.41057800    5.96298900
 H                 -2.30310400   -4.44495300    5.76545600
 H                 -1.31666700   -3.43065600    6.81555300
 H                 -2.89762200   -2.86305600    6.25972400
 C                 -3.20370800   -6.13845200   -3.86139100
 H                 -2.77958000   -6.08244200   -4.87007900
 H                 -3.06002100   -7.15956600   -3.50132300
 H                 -4.27895900   -5.96259500   -3.95735400
 C                  6.83306600   -4.82020800    0.51735500
 H                  6.93645400   -5.82695700    0.93230200
 H                  7.27378200   -4.84053900   -0.48535600
 H                  7.43335300   -4.14101100    1.12631200
 Cl                 3.72189300    0.70959800   -2.72863700
 
83
III-TS3   SCF Done:  E(RM06) =  -3005.85789642
 Rh                 1.67284600    0.51926600   -0.52922000
 Cl                 0.87889600    0.51627500   -2.96514300
 P                 -0.61585800    0.22907500    0.07183800
 O                 -0.85271700    0.26423200    1.69757800
 O                 -1.29041600   -1.19091100   -0.35895600
 O                 -1.78994900    1.21290100   -0.52223200
 C                 -1.88888000   -1.30625600    3.18004600
 H                 -0.98665400   -1.90506200    3.13673000
 C                 -2.96534000   -1.69029200    3.97874500
 H                 -2.88977400   -2.60396100    4.56059000
 C                 -4.13408300   -0.92419600    4.04331100
 C                 -4.19196200    0.24700500    3.27741500
 H                 -5.08564400    0.86361200    3.30731500
 C                 -3.12539900    0.64753600    2.47635600
 H                 -3.18832800    1.56210400    1.90038700
 C                 -1.97662000   -0.13832200    2.43171400
 C                 -2.51118900   -1.26913400   -2.44556800
 H                 -1.65726500   -0.83418300   -2.95302300
 C                 -3.65832300   -1.63299700   -3.14499700
 H                 -3.69279400   -1.47126000   -4.21865300
 C                 -4.76066300   -2.20595700   -2.49631300
 C                 -4.67392400   -2.40991700   -1.11575200
 H                 -5.50782700   -2.86136900   -0.58652500
 C                 -3.53443100   -2.04705600   -0.39698200
 H                 -3.47379400   -2.21420500    0.67188700
 C                 -2.46439800   -1.47286700   -1.07002600
 C                 -1.45498300    3.42933400    0.42855300
 H                 -1.19179800    3.00938100    1.39193000
 C                 -1.50363400    4.81393100    0.25488300
 H                 -1.27094600    5.45582800    1.09923600
 C                 -1.84843700    5.38495300   -0.97266300
 C                 -2.14629100    4.52059500   -2.03607100
 H                 -2.41814500    4.93450900   -3.00281100
 C                 -2.09902700    3.13952300   -1.88307100
 H                 -2.32729400    2.47631000   -2.70924100
 C                 -1.75018300    2.59883400   -0.64753400
 C                  3.69942500    2.43476200    1.00570100
 C                  3.10578700    2.24224700   -0.38532700
 C                  3.48930000    1.19813500    1.93769700
 C                  2.41175900    0.20345000    1.46650800
 C                  1.92227300    2.88962800   -0.72780100
 H                  1.58268400    2.93806600   -1.75452900
 H                  1.46806700    3.58417800   -0.03172400
 C                  3.59896200    1.20087200   -1.23196500
 H                  3.45710600    1.27429200   -2.30381900
 H                  4.47981900    0.65328400   -0.91612000
 C                 -6.00402400   -2.57451100   -3.26731900
 H                 -6.57444900   -1.68248900   -3.54917700
 H                 -5.76036100   -3.10313100   -4.19339400
 H                 -6.66551500   -3.21383800   -2.67850600
 C                 -1.90730200    6.88097800   -1.15787000
 H                 -1.24000100    7.20972800   -1.96089000
 H                 -2.91613500    7.20971600   -1.42813100
 H                 -1.61862600    7.40921400   -0.24669100
 C                 -5.29031400   -1.32846000    4.92399100
 H                 -5.17299700   -2.34854000    5.29587200
 H                 -5.37518800   -0.66819700    5.79406300
 H                 -6.24151200   -1.27219600    4.38691300
 C                  2.69390100   -1.02007200    0.79443500
 H                  3.67973300   -1.18807900    0.38193600
 S                  1.93461900   -2.52100700    1.42868300
 C                  2.22247500   -3.69689200    0.09749100
 C                  1.25346500   -3.86474400   -0.89715200
 C                  3.38731400   -4.47009500    0.08384600
 C                  1.45983200   -4.80038400   -1.90972300
 H                  0.34922000   -3.26737500   -0.87882100
 C                  3.58476600   -5.40492200   -0.93136300
 H                  4.13109600   -4.34497800    0.86312700
 C                  2.62291600   -5.56967900   -1.92781000
 H                  0.70834000   -4.92795500   -2.68183800
 H                  4.48860900   -6.00526700   -0.94038800
 H                  2.77810200   -6.29924100   -2.71594300
 C                  5.23293200    2.57777200    0.97628300
 H                  5.62425600    2.99093900    0.04571800
 H                  5.57258800    3.20464400    1.81277700
 C                  4.93001200    0.64647200    2.12873000
 H                  5.30370100    0.93473900    3.12045900
 H                  5.02337600   -0.43473800    2.03050100
 O                  5.73901100    1.25131400    1.12004400
 H                  3.13844300    1.56191300    2.90473900
 H                  3.24282600    3.32089200    1.44843600
 H                  1.55745100    0.17198500    2.13527900
 H                  1.93263400   -1.03885400   -0.78568800

83
III-7   SCF Done:  E(RM06) =  -3005.85939170
 Rh                 1.51371300    0.58290700   -0.62602600
 Cl                 0.59556100    0.65816800   -2.93929100
 P                 -0.74417800    0.03889000    0.07650700
 O                 -0.93916700    0.02567400    1.70877900
 O                 -1.29349100   -1.43518600   -0.35170300
 O                 -2.02708400    0.91378900   -0.46620500
 C                 -1.94208100   -1.63021900    3.12648900
 H                 -1.04736800   -2.23336200    3.02267400
 C                 -3.00018200   -2.05119300    3.93192500
 H                 -2.91778800   -2.99741700    4.45803800
 C                 -4.15876900   -1.28031500    4.07415100
 C                 -4.22667200   -0.06433900    3.38174400
 H                 -5.11298400    0.55657700    3.47483700
 C                 -3.17896800    0.37346600    2.57618000
 H                 -3.24464700    1.32104000    2.05598700
 C                 -2.04047100   -0.41885200    2.45255200
 C                 -2.41069600   -1.70279300   -2.47613700
 H                 -1.54916300   -1.27034400   -2.97234200
 C                 -3.51065800   -2.15168000   -3.20083200
 H                 -3.49799000   -2.06535800   -4.28367700
 C                 -4.62659600   -2.71303000   -2.56471300
 C                 -4.60354800   -2.81237400   -1.17054000
 H                 -5.45122000   -3.24722500   -0.64943100
 C                 -3.51122700   -2.36346400   -0.42689400
 H                 -3.50154200   -2.44640100    0.65346800
 C                 -2.42449300   -1.80888200   -1.08877900
 C                 -1.70385700    3.18662800    0.34682200
 H                 -1.30605100    2.82739000    1.28864400
 C                 -1.84890800    4.55786900    0.12215500
 H                 -1.55050600    5.25070200    0.90317200
 C                 -2.37061600    5.05082400   -1.07578700
 C                 -2.75136700    4.12191100   -2.05562700
 H                 -3.16162500    4.47482900   -2.99740800
 C                 -2.61104100    2.75439000   -1.85151900
 H                 -2.90269000    2.04070600   -2.61322800
 C                 -2.08346700    2.29196800   -0.64789400
 C                  3.57541100    2.72913800    0.79353300
 C                  2.91928600    2.51989600   -0.56697800
 C                  2.91264700    1.87524000    1.91765500
 C                  2.20847900    0.59083400    1.49070100
 C                  1.79293900    3.24500100   -0.85521000
 H                  1.30056600    3.17958500   -1.81739500
 H                  1.43443100    4.00431400   -0.16889100
 C                  3.30699700    1.39926600   -1.40568800
 H                  3.13489500    1.49574600   -2.47239300
 H                  4.23359800    0.88616400   -1.17331800
 C                 -5.81211800   -3.18762500   -3.36827600
 H                 -6.30143100   -2.35525900   -3.88504100
 H                 -5.51220800   -3.90708000   -4.13653900
 H                 -6.55954000   -3.66839700   -2.73354900
 C                 -2.52137900    6.53179100   -1.32064700
 H                 -1.90639800    6.85934800   -2.16534600
 H                 -3.55665600    6.79426300   -1.56030400
 H                 -2.22254400    7.11480400   -0.44687000
 C                 -5.29658600   -1.72604600    4.95879000
 H                 -5.15926800   -2.75378500    5.30134100
 H                 -5.38074800   -1.08999600    5.84659900
 H                 -6.25549300   -1.67053600    4.43508800
 C                  2.83901500   -0.49868100    0.89054700
 H                  3.84313800   -0.41545900    0.49985000
 S                  2.40359300   -2.15011500    1.41782000
 C                  3.10708600   -3.17812000    0.12052000
 C                  2.25766700   -3.79203600   -0.80456300
 C                  4.48598200   -3.40614400    0.06769400
 C                  2.79146500   -4.62794600   -1.78518700
 H                  1.18896900   -3.61781700   -0.75875000
 C                  5.01272000   -4.23361200   -0.92205500
 H                  5.14126500   -2.94551300    0.79889900
 C                  4.16675600   -4.84626000   -1.84721100
 H                  2.12972600   -5.10421900   -2.50108200
 H                  6.08294600   -4.40802600   -0.96258400
 H                  4.57917300   -5.49640700   -2.61184100
 C                  5.08681800    2.40125000    0.92681700
 H                  5.55860400    2.04687900    0.01087500
 H                  5.63173800    3.28866100    1.27195500
 C                  4.12391700    1.56493300    2.81752400
 H                  4.33516100    2.41867400    3.47781900
 H                  4.01701100    0.66561900    3.42538200
 O                  5.19987700    1.36038500    1.90603800
 H                  2.17827400    2.48249000    2.44814200
 H                  3.43174600    3.77826600    1.05580000
 H                  1.34602200    0.36182000    2.10861000
 H                  1.75214400   -0.87853000   -1.06365300

83
III-8   SCF Done:  E(RM06) =  -3005.86468413
 Rh                 0.13289700   -0.21375400    0.66200400
 Cl                 0.90668300   -2.32176200   -0.48523200
 P                 -1.98911800   -0.36365200   -0.13568000
 O                 -2.62589500   -1.85319100   -0.09514800
 O                 -2.28331500    0.01698300   -1.69381900
 O                 -3.15710700    0.58605500    0.53514400
 C                 -3.64549300   -2.98928900   -1.95063800
 H                 -2.65938200   -3.12879100   -2.37839300
 C                 -4.77977400   -3.49478900   -2.57903700
 H                 -4.66751700   -4.03494600   -3.51457600
 C                 -6.05724000   -3.31949700   -2.03037900
 C                 -6.16219300   -2.62005600   -0.82387800
 H                 -7.13894900   -2.47097700   -0.37379000
 C                 -5.03656100   -2.10794400   -0.17816800
 H                 -5.13390100   -1.57715700    0.76125300
 C                 -3.78663400   -2.29520400   -0.75395700
 C                 -2.26387500    2.38108100   -2.21177100
 H                 -3.11504400    2.53221100   -1.55854500
 C                 -1.71328400    3.44282300   -2.92878900
 H                 -2.14306200    4.43349200   -2.81417200
 C                 -0.62645000    3.25717900   -3.79043700
 C                 -0.11181500    1.96178700   -3.92872400
 H                  0.72282000    1.78525200   -4.60039300
 C                 -0.64795600    0.88875700   -3.22102000
 H                 -0.25047200   -0.11295700   -3.34039400
 C                 -1.71512600    1.11156300   -2.35636100
 C                 -3.33885100   -0.25683400    2.82280000
 H                 -3.08484400   -1.26476000    2.51819400
 C                 -3.63107300    0.01371100    4.16161900
 H                 -3.58743300   -0.79970500    4.87942600
 C                 -3.98628400    1.29464300    4.59044600
 C                 -4.04150800    2.31375800    3.62844400
 H                 -4.31934500    3.31999400    3.92882600
 C                 -3.74649400    2.06586800    2.29312000
 H                 -3.78839300    2.85956500    1.55539900
 C                 -3.39015000    0.77862100    1.89431300
 C                  2.14208600    2.43580400    0.92665900
 C                  1.40785500    1.35729200    1.69633600
 C                  3.52961500    2.16398700    0.28163000
 C                  3.59791600    0.96615000   -0.62283800
 H                  2.75728200    0.80773900   -1.29498000
 C                 -0.00338300    1.49419400    1.93813400
 H                 -0.39948800    1.12737800    2.87956900
 H                 -0.50802800    2.38328700    1.57375300
 C                  1.98763700    0.14659200    2.05026600
 H                  1.57893500   -0.44460800    2.86229500
 H                  2.99076600   -0.10626800    1.73475300
 C                 -0.00131100    4.41789400   -4.52236700
 H                 -0.69840300    5.25267700   -4.62401400
 H                  0.87682900    4.78702500   -3.98111900
 H                  0.33362000    4.13034300   -5.52224200
 C                 -4.31131600    1.58084900    6.03540700
 H                 -4.20628900    0.68679900    6.65313400
 H                 -3.65263100    2.35166100    6.44793000
 H                 -5.33753200    1.94561900    6.14837000
 C                 -7.27553100   -3.89252600   -2.71073900
 H                 -7.22586900   -3.76515900   -3.79551200
 H                 -7.36678900   -4.96754900   -2.51797000
 H                 -8.19308700   -3.41784600   -2.35600900
 C                  4.61429400    0.10639300   -0.74051700
 H                  4.57536300   -0.70271100   -1.46283000
 S                  6.15387500    0.22702100    0.13942700
 C                  6.64140800   -1.49419500    0.29288600
 C                  8.01081600   -1.78356400    0.29266000
 C                  5.71200300   -2.52617800    0.46014600
 C                  8.44375400   -3.09648700    0.46371300
 H                  8.73552300   -0.98840500    0.15140200
 C                  6.15576300   -3.83952300    0.60867800
 H                  4.64956500   -2.31212300    0.47657300
 C                  7.51938800   -4.12972200    0.61639000
 H                  9.50751700   -3.31151700    0.46315600
 H                  5.42740100   -4.63493000    0.73022500
 H                  7.85936900   -5.15264200    0.73960200
 C                  1.36769500    3.12236900   -0.21819200
 H                  0.78629200    2.40814600   -0.81137900
 H                  0.68746700    3.89592700    0.14776400
 C                  3.66121000    3.46887000   -0.52675900
 H                  3.97075000    4.29466400    0.12788400
 H                  4.36352000    3.39774300   -1.35879700
 O                  2.35661300    3.72283700   -1.06575800
 H                  4.30761200    2.11022700    1.04681400
 H                  2.32560200    3.20802100    1.68597700
 H                 -0.43618600   -0.94111800    1.85813800

83
III-TS4   SCF Done:  E(RM06) =  -3005.85855974
Rh                -0.02326600   -0.28785800   -1.00843200
 Cl                 0.86318200    2.00430800   -0.87729900
 P                 -2.00503100    0.42542600   -0.19207000
 O                 -2.69476300    1.62429000   -1.04346000
 O                 -2.10132100    1.08713200    1.29402000
 O                 -3.21601700   -0.68399600   -0.00552000
 C                 -3.45147900    3.73371500   -0.17982100
 H                 -2.41601400    4.04181000   -0.09008600
 C                 -4.49117000    4.59515500    0.15911400
 H                 -4.25365300    5.59186900    0.51914900
 C                 -5.83087100    4.20123900    0.04664100
 C                 -6.09783200    2.90956000   -0.41888000
 H                 -7.12680100    2.57636500   -0.51618000
 C                 -5.06931700    2.03338500   -0.76521600
 H                 -5.29253900    1.03857400   -1.13213600
 C                 -3.75183800    2.45611000   -0.63842600
 C                 -2.29663500   -0.44491900    3.15361100
 H                 -3.24677800   -0.79272800    2.76640600
 C                 -1.78183500   -0.94548800    4.34962500
 H                 -2.34438400   -1.70195400    4.88854400
 C                 -0.56406200   -0.49145400    4.86653900
 C                  0.12479200    0.49857800    4.15342000
 H                  1.06970200    0.87413000    4.53451600
 C                 -0.37210800    1.00889000    2.95754900
 H                  0.16326500    1.77348600    2.40661800
 C                 -1.57776500    0.52281700    2.46196500
 C                 -3.71762400   -1.38441600   -2.28812300
 H                 -3.50827500   -0.39559400   -2.67815600
 C                 -4.14030300   -2.40022900   -3.14872100
 H                 -4.24000800   -2.17951900   -4.20712200
 C                 -4.44452400   -3.67953900   -2.67818600
 C                 -4.31113900   -3.91903500   -1.30243500
 H                 -4.54429900   -4.90263800   -0.90488000
 C                 -3.88435400   -2.92343900   -0.43134100
 H                 -3.78229700   -3.11704000    0.63070200
 C                 -3.58489800   -1.65540400   -0.92872600
 C                  2.04178300   -2.53857500    0.34307500
 C                  1.34303000   -2.07070100   -0.91294000
 C                  3.42319500   -1.95914300    0.75075000
 C                  3.50980800   -0.45886500    0.79023600
 H                  2.61693900    0.08626600    1.08365700
 C                 -0.04714000   -2.45342600   -1.14600700
 H                 -0.25537300   -2.91159700   -2.11340000
 H                 -0.58438500   -2.94754700   -0.34431100
 C                  1.91088400   -1.27127700   -1.88845100
 H                  1.50475400   -1.25314600   -2.89569300
 H                  2.88394200   -0.81869200   -1.75126200
 C                  0.01295000   -1.06680100    6.13560300
 H                 -0.73656000   -1.62351800    6.70237300
 H                  0.83510800   -1.75460400    5.90939000
 H                  0.41760100   -0.28515600    6.78449600
 C                 -4.90740300   -4.77273000   -3.60877200
 H                 -4.95244800   -4.42495800   -4.64281400
 H                 -4.23507900   -5.63611000   -3.57576800
 H                 -5.90356200   -5.13434400   -3.33426100
 C                 -6.94910800    5.15384400    0.38982800
 H                 -6.68797100    5.78903700    1.24020300
 H                 -7.17373100    5.81908600   -0.45168100
 H                 -7.86959900    4.61958100    0.63624000
 C                  4.59879000    0.27561700    0.54329900
 H                  4.57470500    1.35674800    0.63444400
 S                  6.20203700   -0.39408600    0.16307800
 C                  6.93469400    0.90813300   -0.83123300
 C                  8.31077900    1.12830300   -0.70188900
 C                  6.19352900    1.65768100   -1.75086600
 C                  8.93867300    2.08902700   -1.49152400
 H                  8.88761500    0.55813900    0.01908000
 C                  6.82738500    2.63224400   -2.52000600
 H                  5.12996900    1.48440700   -1.87029500
 C                  8.19956700    2.84849800   -2.39826800
 H                 10.00615600    2.25308100   -1.38457200
 H                  6.24387900    3.21493700   -3.22561700
 H                  8.68891000    3.60352000   -3.00458400
 C                  1.23525000   -2.44545400    1.65443200
 H                  0.66593800   -1.51315400    1.71329600
 H                  0.54362400   -3.28395500    1.77627500
 C                  3.51504800   -2.56590100    2.16533600
 H                  3.82655400   -3.61803700    2.10848000
 H                  4.20166300   -2.03205300    2.82405700
 O                  2.19752900   -2.46666900    2.71898800
 H                  4.21562000   -2.36609900    0.11682600
 H                  2.22177500   -3.60641100    0.15743000
 H                 -0.90415500   -1.29986900   -1.82340800

83
III-9   SCF Done:  E(RM06) =  -3005.87033454
 Rh                -0.05193100   -0.33756000   -0.91648600
 Cl                 0.85365500    1.85643100   -0.61015500
 P                 -2.03291400    0.44678300   -0.15449600
 O                 -2.64260600    1.72352300   -0.95620100
 O                 -2.18051200    1.02612900    1.36734700
 O                 -3.29591000   -0.62417800   -0.08146900
 C                 -3.37266900    3.78726300    0.03476300
 H                 -2.33526500    4.04826400    0.20986800
 C                 -4.40219700    4.66051200    0.38302300
 H                 -4.15239700    5.61434300    0.83784100
 C                 -5.74340200    4.33173700    0.16005600
 C                 -6.02649700    3.09381800   -0.43121100
 H                 -7.05883200    2.81310800   -0.61954000
 C                 -5.01098200    2.20934400   -0.78700900
 H                 -5.24405800    1.25804100   -1.25090200
 C                 -3.68758400    2.56527100   -0.54494700
 C                 -2.46948300   -0.57469100    3.15064400
 H                 -3.44452500   -0.83411200    2.75510300
 C                 -1.98244700   -1.17414800    4.31301300
 H                 -2.59324500   -1.91640300    4.81820200
 C                 -0.72995300   -0.83850300    4.83680500
 C                  0.02393100    0.13473900    4.16695300
 H                  0.99862800    0.41725400    4.55366500
 C                 -0.44570100    0.74273700    3.00661700
 H                  0.14057200    1.49107500    2.48656300
 C                 -1.68915800    0.37421900    2.50146300
 C                 -3.66370900   -1.24173300   -2.41043400
 H                 -3.44937300   -0.23432600   -2.74735800
 C                 -4.02174500   -2.22747400   -3.33207200
 H                 -4.06961900   -1.96581100   -4.38479700
 C                 -4.32548800   -3.53085500   -2.92979400
 C                 -4.25424400   -3.82594300   -1.56089300
 H                 -4.48404200   -4.83018500   -1.21647800
 C                 -3.89295400   -2.85893000   -0.62871500
 H                 -3.83662300   -3.09476200    0.42825900
 C                 -3.59828900   -1.56566600   -1.05774500
 C                  2.12864600   -2.57024500    0.18033900
 C                  1.39778800   -2.03334200   -1.03077300
 C                  3.49205500   -1.97806300    0.62613000
 C                  3.53549700   -0.48310200    0.77761700
 H                  2.62231500    0.01378000    1.09232300
 C                  0.11687600   -2.71932800   -1.40908800
 H                  0.08929800   -3.02269000   -2.45694600
 H                 -0.14267000   -3.55631100   -0.76362600
 C                  1.87488500   -1.07860500   -1.90083900
 H                  1.48764200   -1.00347100   -2.91285600
 H                  2.78306600   -0.53060400   -1.68973700
 C                 -0.18646800   -1.51553100    6.07009600
 H                 -0.95089100   -2.11505800    6.56914500
 H                  0.64427100   -2.18204700    5.81386400
 H                  0.19751700   -0.78860100    6.79167200
 C                 -4.73524700   -4.58684300   -3.92607500
 H                 -4.58485800   -4.24780600   -4.95317300
 H                 -4.16468700   -5.51023900   -3.78913600
 H                 -5.79361100   -4.84672600   -3.81569800
 C                 -6.85655400    5.27951000    0.53229000
 H                 -6.47682800    6.15018000    1.07089700
 H                 -7.38369000    5.64285200   -0.35629900
 H                 -7.60171200    4.79087000    1.16760600
 C                  4.60316700    0.30020700    0.59556800
 H                  4.54294500    1.37051200    0.76506800
 S                  6.23100600   -0.28860900    0.18620700
 C                  6.90079600    1.07279700   -0.77201600
 C                  8.27617700    1.31650600   -0.68015100
 C                  6.11303400    1.84919400   -1.62821500
 C                  8.85590200    2.32754900   -1.44311700
 H                  8.89030100    0.72464800   -0.00905500
 C                  6.69940300    2.87294700   -2.37088500
 H                  5.04956400    1.65882500   -1.71922800
 C                  8.07019400    3.11361300   -2.28602200
 H                  9.92310500    2.50915400   -1.36554700
 H                  6.07921000    3.47549900   -3.02683000
 H                  8.52270500    3.90705700   -2.87149100
 C                  1.32577600   -2.59506900    1.49854700
 H                  0.73352400   -1.68394800    1.62335700
 H                  0.65607500   -3.45790900    1.56123200
 C                  3.60973800   -2.68524000    1.99218900
 H                  3.95250400   -3.72035800    1.85604000
 H                  4.28408100   -2.18183700    2.68669800
 O                  2.29336200   -2.66778300    2.55697700
 H                  4.29344300   -2.31205400   -0.03879200
 H                  2.34200700   -3.61649600   -0.07996500
 H                 -0.81270400   -2.04025500   -1.33720200

129
IV-TS1   SCF Done:  E(RM06) =  -4385.36869356
 Rh                -0.14163000    0.90515200   -1.17777600
 Cl                -1.63991700   -0.15781400   -2.98789500
 P                 -2.01383700    0.44351500    0.39783300
 O                 -1.53700700    0.77767800    1.93415100
 O                 -2.60460400   -1.07293900    0.54444300
 O                 -3.47221900    1.20907700    0.27305200
 C                 -1.99818000   -0.72249300    3.76664300
 H                 -1.41844300   -1.49359400    3.27441100
 C                 -2.56802100   -0.94720300    5.01682300
 H                 -2.42396900   -1.91201400    5.49465000
 C                 -3.31326100    0.04363300    5.67010600
 C                 -3.46254400    1.27790600    5.03025600
 H                 -4.02392700    2.07007800    5.51628300
 C                 -2.89787500    1.52029900    3.77802500
 H                 -3.00269600    2.48791200    3.30219600
 C                 -2.17491600    0.51381900    3.14981300
 C                 -4.42090500   -1.67372100   -0.93849400
 H                 -3.81350700   -1.38205300   -1.78777900
 C                 -5.70055000   -2.19464000   -1.11130600
 H                 -6.09194400   -2.30186800   -2.11896900
 C                 -6.48730800   -2.58285500   -0.01900700
 C                 -5.94859800   -2.42704400    1.26215400
 H                 -6.53496200   -2.71500600    2.12985100
 C                 -4.67086500   -1.90150800    1.45499100
 H                 -4.26593200   -1.77772200    2.45221900
 C                 -3.91637100   -1.52943400    0.34965300
 C                 -4.11902100    3.50662500    0.49250900
 H                 -4.12379800    3.38491900    1.56894100
 C                 -4.48638600    4.71751700   -0.09043500
 H                 -4.76840700    5.54704700    0.55140900
 C                 -4.50306000    4.88173000   -1.48093700
 C                 -4.13775500    3.78686700   -2.27260800
 H                 -4.14424400    3.88208800   -3.35451400
 C                 -3.77031800    2.56659400   -1.70714700
 H                 -3.48771100    1.72531400   -2.32927600
 C                 -3.75800900    2.43687300   -0.32200600
 C                  0.11248800    2.73283800   -2.66196700
 C                  1.04857400    1.63253100   -2.70940800
 C                 -0.01356400    3.19846900   -0.41137600
 C                  0.80630500    2.19550300    0.23684500
 C                  2.50423900    1.68689000   -3.02091000
 H                  3.18879900    1.10291300   -2.41890500
 H                  2.91733000    2.62683700   -3.37927600
 C                  1.54739900    0.92400400   -3.92645500
 H                  1.59124400   -0.15936100   -3.91787900
 H                  1.30177900    1.34866200   -4.89663800
 C                 -7.86099100   -3.17195700   -0.22524200
 H                 -8.41184300   -2.64168300   -1.00691900
 H                 -7.79981900   -4.22200800   -0.53292100
 H                 -8.45497500   -3.13452300    0.69075500
 C                 -4.93754100    6.18497300   -2.10450600
 H                 -4.47815800    6.33436800   -3.08459000
 H                 -6.02365200    6.21019300   -2.24909900
 H                 -4.67682100    7.03889900   -1.47419000
 C                 -3.93592300   -0.22314400    7.01814800
 H                 -4.32345600    0.69297900    7.46881100
 H                 -4.76940700   -0.92932700    6.93719000
 H                 -3.21347700   -0.66085700    7.71330200
 C                  2.30525100    2.36817800    0.27713300
 H                  2.82581400    1.41576000    0.30863500
 H                  2.67014300    2.94571800   -0.56775900
 S                  2.77202800    3.27795500    1.84694700
 C                  4.54417400    3.47962600    1.61602400
 C                  5.42968200    2.87393500    2.51392100
 C                  5.04991500    4.27398400    0.57906900
 C                  6.80512800    3.06524600    2.37838600
 H                  5.04438200    2.25373400    3.31590300
 C                  6.42495400    4.44490000    0.43684300
 H                  4.37002200    4.76060700   -0.11202000
 C                  7.30608800    3.84526600    1.33800200
 H                  7.48344300    2.59481300    3.08310400
 H                  6.80727100    5.05845400   -0.37275400
 H                  8.37635400    3.98768500    1.22943400
 C                  0.48525600    4.60843500   -0.70487300
 H                 -0.38328100    5.26760300   -0.83110200
 H                  1.07086600    4.96765600    0.14371100
 C                  0.55758500    4.15960400   -2.91276000
 H                  1.19453600    4.18320300   -3.80227700
 H                 -0.32086900    4.79068800   -3.10244600
 O                  1.31569500    4.69469000   -1.84632100
 H                 -1.04743000    3.22497200   -0.08676200
 H                 -0.86155900    2.52435800   -3.09722600
 H                  0.39953100    1.82307100    1.17383600
 P                  1.08293100   -0.97695800   -0.72716100
 O                  0.82522000   -1.53468400    0.79292200
 O                  2.68663900   -0.69881200   -0.80239100
 O                  1.07419800   -2.32195800   -1.66623400
 C                  1.60660500   -2.35973100    1.61066300
 C                  1.90920800   -3.67294300    1.26635300
 C                  2.00880600   -1.83684000    2.83633400
 C                  2.63689400   -4.45737800    2.16046700
 H                  1.58410400   -4.08556400    0.31993700
 C                  2.73041200   -2.63702400    3.71810300
 H                  1.74861200   -0.81592400    3.09245500
 C                  3.06276100   -3.95888500    3.39612600
 H                  2.87096400   -5.48170500    1.88633800
 H                  3.03678800   -2.22352700    4.67451000
 C                  0.06987800   -3.21980000   -2.01552800
 C                 -0.93097800   -3.62206200   -1.13945100
 C                  0.16089300   -3.77776100   -3.28952500
 C                 -1.84786300   -4.58969000   -1.55545100
 H                 -1.01351700   -3.18451100   -0.15322400
 C                 -0.75870600   -4.74212800   -3.68328000
 H                  0.94604100   -3.44938200   -3.96103600
 C                 -1.78145800   -5.16905300   -2.82443400
 H                 -2.63170400   -4.89285700   -0.86832100
 H                 -0.68118300   -5.16796500   -4.67968400
 C                  3.80471400   -1.52960000   -0.96173900
 C                  4.05323300   -2.17194800   -2.16898600
 C                  4.72422600   -1.59628100    0.08049500
 C                  5.22851500   -2.90813600   -2.31694400
 H                  3.34180200   -2.09971400   -2.98092600
 C                  5.89506500   -2.33002900   -0.08819700
 H                  4.52231800   -1.07929600    1.01118600
 C                  6.16857100   -3.00267400   -1.28601000
 H                  5.41477500   -3.41296100   -3.26026000
 H                  6.60773500   -2.37854500    0.72999900
 C                  3.87312300   -4.80865700    4.34303300
 H                  4.94716700   -4.64582100    4.19800100
 H                  3.64998700   -4.57228800    5.38651000
 H                  3.68372000   -5.87352400    4.18881600
 C                 -2.76761700   -6.22296300   -3.26393100
 H                 -3.55419700   -6.36965700   -2.52063500
 H                 -3.24759600   -5.95157600   -4.20930300
 H                 -2.27606400   -7.18908100   -3.42183600
 C                  7.45076500   -3.77750400   -1.46276700
 H                  7.39361800   -4.45698300   -2.31602200
 H                  8.29910400   -3.10560700   -1.63476400
 H                  7.68727900   -4.37006200   -0.57459300

129
IV-1   SCF Done:  E(RM06) =  -4385.40010053 
 Rh                -0.21824000    0.77556200   -1.30406700
 Cl                -1.67661400   -0.46884000   -3.06278000
 P                 -2.03877700    0.28199700    0.46097400
 O                 -1.46059100    0.58398900    1.96256600
 O                 -2.70071600   -1.20453000    0.65927800
 O                 -3.44926100    1.14337700    0.42817300
 C                 -1.99599400   -0.85269100    3.82710000
 H                 -1.49856800   -1.67688900    3.33074800
 C                 -2.55537000   -1.01509100    5.09266300
 H                 -2.48614800   -1.98444800    5.57756500
 C                 -3.19898800    0.04156100    5.74878600
 C                 -3.26491800    1.27616500    5.09337400
 H                 -3.75528900    2.11518500    5.57807900
 C                 -2.71067400    1.45641000    3.82723600
 H                 -2.75386800    2.42105700    3.33545900
 C                 -2.08223600    0.38665000    3.19954000
 C                 -4.41480100   -2.00047700   -0.84227700
 H                 -3.70495300   -1.94972500   -1.66007700
 C                 -5.71569700   -2.45586200   -1.04379200
 H                 -6.01483800   -2.76771900   -2.04042100
 C                 -6.63926100   -2.52025000    0.00724000
 C                 -6.21483000   -2.11421200    1.27682100
 H                 -6.90743400   -2.15518600    2.11243900
 C                 -4.91733300   -1.65326900    1.49695400
 H                 -4.60019900   -1.34051200    2.48474100
 C                 -4.02629600   -1.59962000    0.43194400
 C                 -3.76890700    3.52306500    0.41619800
 H                 -3.58986400    3.54186400    1.48500500
 C                 -4.08802800    4.69214100   -0.27336600
 H                 -4.14638100    5.62764800    0.27497200
 C                 -4.33442500    4.68184700   -1.65096300
 C                 -4.25399000    3.45458100   -2.32140300
 H                 -4.44319300    3.41374300   -3.39015100
 C                 -3.94031700    2.27591000   -1.64808400
 H                 -3.88177200    1.33187500   -2.17728500
 C                 -3.69246500    2.32020000   -0.27864200
 C                  0.17903400    3.03876000   -2.60043100
 C                  0.93251500    1.71634400   -2.73409400
 C                  0.00249300    3.43020200   -1.06938900
 C                  0.59542800    2.34528200   -0.14963100
 C                  2.38796500    1.64354300   -3.08298300
 H                  3.00414900    0.89152700   -2.61072400
 H                  2.91859300    2.56958500   -3.28477900
 C                  1.33316900    1.18253000   -4.07214500
 H                  1.23435200    0.11904600   -4.25878000
 H                  1.13554500    1.80100100   -4.94569700
 C                 -8.05257800   -2.99058900   -0.23286100
 H                 -8.65020200   -2.21357600   -0.72262000
 H                 -8.07867900   -3.87018900   -0.88218400
 H                 -8.55420500   -3.24718800    0.70294000
 C                 -4.70338400    5.94445000   -2.38968400
 H                 -4.19998300    6.00399600   -3.35844100
 H                 -5.78063700    5.98764400   -2.58520300
 H                 -4.43944600    6.83581700   -1.81624500
 C                 -3.77145000   -0.13762000    7.13308800
 H                 -4.57079900    0.57994500    7.33238300
 H                 -4.17595700   -1.14322300    7.27337900
 H                 -3.00302300    0.01034000    7.90042500
 C                  2.09133600    2.43210900    0.12274800
 H                  2.55629600    1.45890200    0.23384900
 H                  2.61686000    2.97447300   -0.65986500
 S                  2.39881800    3.31500500    1.74692100
 C                  4.19396600    3.27597900    1.83240200
 C                  4.81752200    2.61309600    2.89539700
 C                  4.97864300    3.93545600    0.87753800
 C                  6.20847200    2.61447300    3.00403800
 H                  4.21592400    2.09601300    3.63504800
 C                  6.36771500    3.91595500    0.97986400
 H                  4.50404500    4.46756700    0.06015900
 C                  6.98675800    3.25972100    2.04483500
 H                  6.68156800    2.10130400    3.83530900
 H                  6.96685100    4.42545200    0.23181100
 H                  8.06884900    3.25330500    2.12595900
 C                  0.65778300    4.83865900   -1.00964200
 H                 -0.12132300    5.60577100   -1.12017100
 H                  1.22045900    5.03725000   -0.09974000
 C                  0.86758500    4.29456500   -3.19215200
 H                  1.58458800    4.08985800   -3.98650100
 H                  0.10103800    4.97926300   -3.58112400
 O                  1.55869300    4.90440900   -2.11026300
 H                 -1.05895900    3.53282600   -0.83987900
 H                 -0.80171000    2.92589600   -3.07064100
 H                  0.05400800    2.29036400    0.79526300
 P                  1.14874500   -0.85770700   -0.76293400
 O                  0.84287500   -1.34405200    0.76054500
 O                  2.73999100   -0.56109400   -0.79910800
 O                  1.15994900   -2.21525300   -1.65504700
 C                  1.65568000   -2.05436200    1.65797300
 C                  1.95224100   -3.39945200    1.46250400
 C                  2.08457000   -1.38671200    2.79855300
 C                  2.69962600   -4.07268200    2.42581100
 H                  1.60373700   -3.92024700    0.57953600
 C                  2.82886300   -2.07857200    3.75282500
 H                  1.82910200   -0.34235100    2.93663600
 C                  3.15248400   -3.42938200    3.58429900
 H                  2.92908100   -5.12283700    2.27124900
 H                  3.15709200   -1.55461900    4.64532400
 C                  0.22094800   -3.20570200   -1.94335800
 C                 -0.75491700   -3.62044000   -1.04504000
 C                  0.36937400   -3.83999300   -3.17369200
 C                 -1.59310100   -4.67816700   -1.39999800
 H                 -0.87874500   -3.13051800   -0.08830200
 C                 -0.47427000   -4.89370200   -3.50689000
 H                  1.13994200   -3.50508200   -3.85839000
 C                 -1.47408100   -5.33247600   -2.62897800
 H                 -2.35701800   -4.99449300   -0.69649700
 H                 -0.35204200   -5.38164000   -4.46947000
 C                  3.84749200   -1.38641200   -1.06601600
 C                  4.07851900   -1.86632400   -2.35145200
 C                  4.75811400   -1.61526200   -0.04413700
 C                  5.23047800   -2.60709800   -2.59931700
 H                  3.37109000   -1.66563400   -3.14547800
 C                  5.90950200   -2.35510800   -0.31374000
 H                  4.57206300   -1.21872100    0.94659600
 C                  6.16457700   -2.86899600   -1.58849700
 H                  5.40565800   -2.98372100   -3.60292900
 H                  6.61957200   -2.53096600    0.48843600
 C                  3.97375800   -4.17270600    4.60822500
 H                  4.03242200   -3.62327300    5.55014900
 H                  3.55324300   -5.16007400    4.81843500
 H                  4.99866100   -4.33010000    4.25464900
 C                 -2.40680800   -6.45421100   -3.01308100
 H                 -2.87714500   -6.90321700   -2.13525400
 H                 -3.21055700   -6.09319000   -3.66465300
 H                 -1.88297400   -7.24440800   -3.55784500
 C                  7.40057900   -3.68463700   -1.87564800
 H                  7.14458400   -4.72294000   -2.11211700
 H                  7.95029800   -3.28840300   -2.73473200
 H                  8.07892300   -3.69805300   -1.02000000

83
IV-2   SCF Done:  E(RM06) =  -3005.87123377
 Rh                -0.26173400   -1.81110600   -0.89210000
 Cl                 1.34034500   -3.59175700    0.11934300
 P                  0.77181300   -0.08570300   -0.05463200
 O                 -0.12871400    1.25906000    0.01360500
 O                  2.11191300    0.45589400   -0.77473000
 O                  1.35354200   -0.26451900    1.45973300
 C                  0.11272600    3.52359000   -0.69896900
 H                 -0.29536600    3.21686700   -1.65608100
 C                  0.44568700    4.84920500   -0.43293400
 H                  0.30473100    5.59414400   -1.21073800
 C                  0.95013000    5.23979100    0.81475600
 C                  1.10177200    4.25642500    1.79747300
 H                  1.47810600    4.53145700    2.77815400
 C                  0.77195500    2.92305300    1.55327700
 H                  0.88275400    2.17988700    2.33291800
 C                  0.28739600    2.57137000    0.29939200
 C                  4.04575700   -0.88401400   -0.12901100
 H                  3.43916700   -1.78134300   -0.07960200
 C                  5.41468800   -0.93563400    0.12152900
 H                  5.86549900   -1.89320700    0.36591600
 C                  6.21786300    0.21071600    0.05804100
 C                  5.60180300    1.42359300   -0.26532800
 H                  6.19714400    2.32962100   -0.32552600
 C                  4.23133800    1.49883700   -0.51325500
 H                  3.75853300    2.44122600   -0.76506600
 C                  3.46787800    0.34171900   -0.44174800
 C                 -0.64628400   -0.69762800    2.79312600
 H                 -1.26734500   -0.11154600    2.12586900
 C                 -1.20475700   -1.28622900    3.93045700
 H                 -2.26685300   -1.15859900    4.11594000
 C                 -0.42777600   -2.01524900    4.83318400
 C                  0.94330600   -2.13976800    4.56519800
 H                  1.57477400   -2.69717000    5.25086500
 C                  1.51578800   -1.57062900    3.43408800
 H                  2.57372100   -1.67865100    3.22560600
 C                  0.71269500   -0.85821800    2.54820100
 C                 -2.24651900    0.94839900   -3.49073300
 H                 -2.56870200    0.97536100   -4.54256200
 H                 -3.02034800    1.41115400   -2.87773000
 C                 -0.44173700   -0.59730100   -3.62260200
 C                 -1.87991900   -0.47873600   -3.07332700
 C                  0.06706500    0.86578700   -3.65296500
 H                  0.86378900    1.06149500   -2.93426500
 H                  0.44015100    1.12861500   -4.65013500
 C                 -1.90667900   -0.69829700   -1.54673400
 H                 -1.92710600    0.25253300   -1.01855500
 O                 -1.04596700    1.70927500   -3.32046100
 C                  7.69771800    0.13085600    0.34071900
 H                  7.88907000   -0.09724800    1.39477600
 H                  8.17536200   -0.65812500   -0.24792200
 H                  8.20088300    1.07238900    0.11036500
 C                 -1.03363000   -2.65765800    6.05605200
 H                 -1.00309600   -3.75017800    5.98560900
 H                 -0.48946300   -2.38151300    6.96428900
 H                 -2.07716300   -2.36390300    6.18772200
 C                  1.33112700    6.67502700    1.08072000
 H                  2.31642400    6.90656300    0.66072200
 H                  0.61870300    7.36977600    0.62791300
 H                  1.37565200    6.88607200    2.15153000
 C                 -3.01260100   -1.60727000   -1.06121500
 H                 -2.92909700   -1.82278600    0.00626800
 H                 -3.01657300   -2.56319900   -1.59401500
 S                 -4.76176400   -0.97841800   -1.32208800
 C                 -4.93832500    0.20485400    0.01888800
 C                 -4.92544300   -0.21873800    1.35430200
 C                 -5.15596300    1.55587600   -0.27142300
 C                 -5.10772300    0.70292700    2.38268800
 H                 -4.78374700   -1.26840700    1.58877600
 C                 -5.35648400    2.47194400    0.76204300
 H                 -5.16791400    1.89065300   -1.30263300
 C                 -5.32654300    2.05013500    2.08954300
 H                 -5.09557400    0.36497200    3.41403700
 H                 -5.52731800    3.51721800    0.52542400
 H                 -5.47652100    2.76454500    2.89233700
 H                 -0.47400100   -0.96595300   -4.65462400
 C                  0.36476000   -1.58427200   -2.79919500
 C                  0.57734400   -2.97971700   -3.35402300
 C                  1.72961400   -1.98462500   -3.24196400
 H                  0.15015300   -3.20077800   -4.32818700
 H                  0.62357100   -3.82514000   -2.67603500
 H                  2.48002400   -2.21970100   -2.49729500
 H                  2.11992500   -1.52840300   -4.14808900
 H                 -2.53312200   -1.20721900   -3.56208000

83
IV-3   SCF Done:  E(RM06) =  -3005.87212230  
Rh                -1.19818100    0.41626600    0.26176100
 Cl                -0.83937200    2.48133000    1.80592400
 P                  0.96478700    0.00809200    0.03668900
 O                  1.27809600   -1.14932100   -1.05648600
 O                  1.87673200   -0.45380700    1.28719500
 O                  1.83768000    1.30002600   -0.46483400
 C                  2.38818400   -3.16810500   -1.60806200
 H                  1.43111700   -3.66127500   -1.47503200
 C                  3.52549700   -3.86789900   -1.99675700
 H                  3.45269900   -4.93837900   -2.16698400
 C                  4.75730800   -3.22163200   -2.17234100
 C                  4.80886200   -1.84331300   -1.94938800
 H                  5.74705400   -1.31316900   -2.08187000
 C                  3.67865200   -1.11937800   -1.56319200
 H                  3.74483700   -0.05051200   -1.40509400
 C                  2.47708100   -1.79549300   -1.38976300
 C                  2.70116800    1.42595900    2.59975000
 H                  1.75363700    1.94135300    2.48696500
 C                  3.73539600    1.98351600    3.34673800
 H                  3.57968700    2.95163300    3.81428100
 C                  4.96086300    1.32445600    3.51280400
 C                  5.11998200    0.07661400    2.90262300
 H                  6.05611200   -0.46163900    3.01619800
 C                  4.09916800   -0.49694400    2.14435400
 H                  4.22821900   -1.46468600    1.67375100
 C                  2.90086100    0.18805900    1.99805600
 C                  0.96520500    1.79923000   -2.68520600
 H                  0.85941300    0.74514200   -2.91264900
 C                  0.64330400    2.76038300   -3.64588400
 H                  0.27006800    2.43106900   -4.61084200
 C                  0.80416700    4.12542000   -3.39620100
 C                  1.30101700    4.50785100   -2.14179400
 H                  1.43776200    5.56190000   -1.91854400
 C                  1.61948500    3.56664800   -1.16918400
 H                  1.99507400    3.86845400   -0.19869400
 C                  1.44415000    2.21412700   -1.44748600
 C                 -2.09149900   -3.55481000   -1.10686300
 H                 -2.79759100   -4.34864600   -0.82238900
 H                 -2.06126100   -3.49269300   -2.19731800
 C                 -1.80658100   -2.43434300    0.97167800
 C                 -2.44627300   -2.23766700   -0.41383100
 C                 -0.61356400   -3.37774200    0.68798200
 H                  0.35209200   -2.87358000    0.74382200
 H                 -0.59632000   -4.21829600    1.39103900
 C                 -1.85566100   -1.00306400   -1.12535100
 H                 -1.03020100   -1.28411900   -1.77896200
 O                 -0.77304500   -3.87907900   -0.65039400
 C                  6.06641800    1.94754600    4.32882600
 H                  6.36263900    2.91988500    3.92231100
 H                  5.75142500    2.11765000    5.36343500
 H                  6.95397400    1.31159400    4.35138300
 C                  0.46501900    5.16216100   -4.43796700
 H                 -0.28282800    5.86999200   -4.06679800
 H                  1.34659500    5.74767900   -4.71854100
 H                  0.06831800    4.70260000   -5.34564000
 C                  5.98129700   -3.99770500   -2.59088800
 H                  6.23579500   -4.76716900   -1.85478900
 H                  5.82155200   -4.51037000   -3.54482800
 H                  6.84940800   -3.34504300   -2.70410300
 C                 -2.88826700   -0.19858200   -1.88543600
 H                 -2.44335300    0.43299400   -2.65562500
 H                 -3.68805200   -0.78133400   -2.34913600
 S                 -3.63490500    1.04109900   -0.68593400
 C                 -5.09960700    0.25524700    0.00910300
 C                 -6.02600500   -0.41009400   -0.79980700
 C                 -5.36133100    0.43753500    1.36942400
 C                 -7.19326800   -0.92016500   -0.23519000
 H                 -5.85057300   -0.52920600   -1.86289100
 C                 -6.54035700   -0.06223500    1.92106900
 H                 -4.65035600    0.96376500    1.99502800
 C                 -7.45460300   -0.74877500    1.12437700
 H                 -7.90566700   -1.44197300   -0.86591900
 H                 -6.73652700    0.08221600    2.97846700
 H                 -8.36789800   -1.14282000    1.55746700
 H                 -2.50870300   -2.96429200    1.62594700
 C                 -1.48563200   -1.09323700    1.61371300
 C                 -2.29999400   -0.65117600    2.80402200
 C                 -0.84367600   -1.06651700    2.96444000
 H                 -3.08870700   -1.31604700    3.14521600
 H                 -2.50156700    0.40371700    2.94116300
 H                 -0.15179600   -0.26884200    3.20362400
 H                 -0.60970300   -2.01940500    3.43265100
 H                 -3.52851400   -2.12947400   -0.31550100

83
IV-TS2   SCF Done:  E(RM06) =  -3005.85114383
Rh                -1.29467000   -0.34055700   -0.34198100
 Cl                -0.77521600   -2.05726100   -2.12144600
 P                  0.94029800   -0.02976400   -0.06660300
 O                  1.26761400    0.93825200    1.20291800
 O                  1.85789400    0.58545500   -1.24290300
 O                  1.78335200   -1.39877700    0.24084900
 C                  2.43617700    2.84816300    1.98839900
 H                  1.50805700    3.39781700    1.87296900
 C                  3.58741800    3.45452500    2.48418800
 H                  3.55453400    4.50664800    2.75175100
 C                  4.78031900    2.73778200    2.64237400
 C                  4.78221100    1.38481900    2.28705400
 H                  5.69194000    0.80232500    2.39768600
 C                  3.63966900    0.75605000    1.79202700
 H                  3.66567200   -0.29334300    1.52767000
 C                  2.47496600    1.50131700    1.64133600
 C                  2.87998500   -1.03900900   -2.73431200
 H                  1.94659900   -1.58707500   -2.79133900
 C                  3.99583300   -1.44454100   -3.46251500
 H                  3.91963900   -2.32935900   -4.08779700
 C                  5.20281300   -0.73552000   -3.41209000
 C                  5.25740100    0.40692600   -2.60685600
 H                  6.17518900    0.98491000   -2.55501700
 C                  4.15345200    0.82631300   -1.86519700
 H                  4.20105900    1.71571300   -1.24800200
 C                  2.97654100    0.09289800   -1.93314700
 C                  0.91496600   -2.20217100    2.37309600
 H                  0.83525000   -1.19236900    2.75811100
 C                  0.57794200   -3.28873800    3.18326300
 H                  0.22262100   -3.09891900    4.19151900
 C                  0.70159200   -4.60425000    2.73007000
 C                  1.17926300   -4.80573800    1.42703000
 H                  1.28997500   -5.81732600    1.04764700
 C                  1.51273000   -3.73709900    0.60242900
 H                  1.87657500   -3.89877700   -0.40522700
 C                  1.37262000   -2.43759000    1.08102300
 C                 -2.04877000    3.50192900    1.53494700
 H                 -2.72451300    4.34520600    1.33341800
 H                 -2.02848800    3.32168400    2.61188300
 C                 -1.80337300    2.60829500   -0.65826300
 C                 -2.45211200    2.28039300    0.70429400
 C                 -0.57669800    3.47084400   -0.26909400
 H                  0.36950600    2.94018400   -0.38444200
 H                 -0.52797300    4.38464500   -0.87170200
 C                 -1.89614900    0.97798400    1.26625700
 H                 -0.95803000    1.06051400    1.80736600
 O                 -0.71722100    3.81936000    1.11825100
 C                  6.40780900   -1.20394000   -4.18948800
 H                  6.91188200   -2.03131200   -3.67733500
 H                  6.12851600   -1.56542000   -5.18284700
 H                  7.14047000   -0.40348700   -4.31475400
 C                  0.33357500   -5.77692300    3.60449700
 H                 -0.53021600   -6.31604300    3.20155900
 H                  1.15491200   -6.49663900    3.67341500
 H                  0.08160600   -5.45752600    4.61792600
 C                  6.01381300    3.39664600    3.20807100
 H                  6.05775300    4.45686400    2.94686900
 H                  6.02880900    3.33281700    4.30211700
 H                  6.92681400    2.91946700    2.84408600
 C                 -2.78621100   -0.01103200    1.73799500
 H                 -2.40547600   -0.82470900    2.34538300
 H                 -3.83613000    0.21127900    1.87703600
 S                 -3.62191500   -1.29932500   -0.18776000
 C                 -5.13515500   -0.34451100   -0.25019600
 C                 -6.08668100   -0.50222200    0.76956700
 C                 -5.43966400    0.47432700   -1.34510900
 C                 -7.31213800    0.15734500    0.69753200
 H                 -5.87152900   -1.15037200    1.61260400
 C                 -6.66649100    1.13262800   -1.41023400
 H                 -4.72200600    0.58780100   -2.14690500
 C                 -7.60557100    0.97931300   -0.39024600
 H                 -8.03992600    0.02237100    1.49145500
 H                 -6.88989200    1.76225600   -2.26578300
 H                 -8.56087200    1.49079300   -0.44604100
 H                 -2.49260600    3.23775300   -1.23275400
 C                 -1.50756400    1.36175600   -1.48826400
 C                 -2.23856100    1.16128800   -2.78861700
 C                 -0.76341000    1.52371400   -2.78008000
 H                 -2.96738000    1.91551400   -3.07338900
 H                 -2.47660000    0.15440400   -3.10590000
 H                 -0.08132200    0.74594500   -3.09620000
 H                 -0.46022700    2.52855600   -3.06296300
 H                 -3.53759300    2.20520900    0.60949700

83
IV-4   SCF Done:  E(RM06) =  -3005.87660050
 Rh                -1.45385900   -0.72354900    0.44867700
 Cl                -1.24000700    0.63929700    2.46706400
 P                  0.79619700    0.02692500   -0.01580000
 O                  1.31174000   -0.39966100   -1.50872300
 O                  1.97652200   -0.48460700    0.95916100
 O                  1.07053500    1.63813500    0.05550900
 C                  3.22049700   -1.52260300   -2.40378200
 H                  2.72198900   -2.46462800   -2.20226500
 C                  4.47355600   -1.48784300   -3.01324900
 H                  4.95514700   -2.42363300   -3.28012700
 C                  5.11752500   -0.27548900   -3.28568300
 C                  4.46277900    0.90993900   -2.92964400
 H                  4.93754500    1.86567800   -3.13092100
 C                  3.20877400    0.89673800   -2.32274200
 H                  2.71529000    1.82464100   -2.06201300
 C                  2.60125800   -0.32687100   -2.05977400
 C                  2.66601200    0.99557200    2.75109800
 H                  1.62863900    1.14485200    3.02702500
 C                  3.69511500    1.58842900    3.47688500
 H                  3.44414700    2.21195400    4.33010100
 C                  5.04015100    1.39039300    3.13628400
 C                  5.32407100    0.57308000    2.03805000
 H                  6.35657200    0.39559500    1.75307900
 C                  4.30666200   -0.02626000    1.29490200
 H                  4.53621700   -0.66278600    0.44845200
 C                  2.98650900    0.19672000    1.65906300
 C                 -0.41129000    2.58533500   -1.63394300
 H                 -0.25892400    1.73691200   -2.29072800
 C                 -1.21952800    3.65033700   -2.03945900
 H                 -1.70317000    3.59995100   -3.01002900
 C                 -1.40502900    4.77492300   -1.23232600
 C                 -0.75205800    4.80603000    0.00892100
 H                 -0.87478100    5.66870600    0.65713500
 C                  0.04851800    3.75255000    0.43396700
 H                  0.54634100    3.77971000    1.39613200
 C                  0.20884700    2.64222800   -0.39100400
 C                 -0.74649500   -4.58370800   -1.72558200
 H                 -1.12516600   -5.59335400   -1.51681600
 H                 -0.81545900   -4.40009400   -2.79987000
 C                 -0.74760000   -3.71278500    0.48091200
 C                 -1.48493600   -3.55261300   -0.86508200
 C                  0.69295000   -4.06504600    0.03465500
 H                  1.37416400   -3.21475700    0.10763600
 H                  1.10567900   -4.88490600    0.63122000
 C                 -1.23796700   -2.16561700   -1.37713000
 H                 -0.23091200   -1.97085000   -1.72310600
 O                  0.62810700   -4.46667600   -1.34632300
 C                  6.14049000    2.04782200    3.93184400
 H                  6.13311000    3.13471800    3.79696600
 H                  6.02671600    1.85869200    5.00346900
 H                  7.12482300    1.68415600    3.62956700
 C                 -2.27565600    5.92616600   -1.67023600
 H                 -3.12967000    6.05601800   -0.99748900
 H                 -1.72061700    6.86943600   -1.66559700
 H                 -2.66641700    5.77279500   -2.67826400
 C                  6.46116800   -0.24052900   -3.97018000
 H                  6.97933200   -1.19819700   -3.88484100
 H                  6.35408100   -0.02044000   -5.03829700
 H                  7.10676000    0.53341800   -3.54671100
 C                 -2.20756200   -1.23812200   -1.64238300
 H                 -1.96062500   -0.32697700   -2.17958700
 H                 -3.25724100   -1.47851400   -1.55166400
 S                 -3.74081000   -1.26749100    1.11011300
 C                 -4.75034900   -0.09122200    0.22748100
 C                 -4.36619200    1.25231300    0.07618400
 C                 -5.98940000   -0.49359900   -0.30059400
 C                 -5.18855000    2.15662700   -0.59342800
 H                 -3.42759000    1.58928400    0.50276500
 C                 -6.81857200    0.42062400   -0.94757000
 H                 -6.30177700   -1.52830900   -0.20154100
 C                 -6.42115700    1.74912500   -1.10447200
 H                 -4.86873000    3.18868400   -0.70088400
 H                 -7.77504600    0.08864800   -1.34032500
 H                 -7.06490400    2.45761400   -1.61564600
 H                 -1.17202000   -4.58298800    0.99256200
 C                 -0.88440000   -2.51177300    1.41393100
 C                 -1.44571300   -2.75534800    2.78426100
 C                  0.03579300   -2.46040700    2.59869200
 H                 -1.76950700   -3.76666200    3.01474800
 H                 -2.02047500   -1.97592500    3.26568600
 H                  0.37745800   -1.50648300    2.97241100
 H                  0.76010800   -3.26449100    2.69653500
 H                 -2.55186400   -3.75805100   -0.77430900

83
IV-TS3   SCF Done:  E(RM06) =  -3005.83166088
 Rh                -1.38542300   -0.69287800   -0.03931700
 Cl                -1.58850400    0.65039500    2.05313100
 P                  0.78532100    0.02174100   -0.09521700
 O                  1.54698300   -0.40354500   -1.48494400
 O                  1.77973500   -0.53843100    1.06507100
 O                  1.12123400    1.61882500    0.05172700
 C                  3.61523300   -1.50785900   -1.95817800
 H                  3.12394400   -2.45629000   -1.77022100
 C                  4.95214800   -1.45993300   -2.35025400
 H                  5.50186700   -2.38967500   -2.46192800
 C                  5.59403000   -0.24220100   -2.60168700
 C                  4.84949400    0.93450600   -2.45143000
 H                  5.32030700    1.89444800   -2.64224100
 C                  3.51184500    0.90630600   -2.06437200
 H                  2.94971300    1.82634800   -1.96289200
 C                  2.90518400   -0.32116900   -1.81366400
 C                  2.22235000    0.90255100    2.95927000
 H                  1.15656600    1.05030200    3.09078800
 C                  3.14134000    1.48132600    3.82941500
 H                  2.77572700    2.09085300    4.65094700
 C                  4.52103600    1.29065100    3.67065600
 C                  4.95307400    0.49521800    2.60559300
 H                  6.01546100    0.32532900    2.45867400
 C                  4.04687900   -0.08945100    1.71968400
 H                  4.39095900   -0.70531100    0.89704800
 C                  2.68792000    0.12400100    1.90392300
 C                 -0.08700700    2.60511000   -1.82560900
 H                  0.04209600    1.71301900   -2.42643500
 C                 -0.74855100    3.71532600   -2.35533600
 H                 -1.13511600    3.65885800   -3.36836500
 C                 -0.91253700    4.88960600   -1.61729300
 C                 -0.39017500    4.92277900   -0.31602100
 H                 -0.50080400    5.82232000    0.28263300
 C                  0.26320800    3.82506400    0.23177200
 H                  0.65668000    3.85328900    1.24133000
 C                  0.40797000    2.66631800   -0.52734400
 C                 -0.83880700   -4.73076700   -1.85512200
 H                 -1.44862100   -5.64117900   -1.77870900
 H                 -0.66097600   -4.51482000   -2.91020300
 C                 -1.07754800   -3.94471800    0.35627300
 C                 -1.49799600   -3.57516100   -1.09118000
 C                  0.32869300   -4.54999300    0.15905000
 H                  1.12693900   -3.83489000    0.37906900
 H                  0.47678700   -5.43216800    0.79005300
 C                 -0.89357100   -2.25634500   -1.49958700
 H                  0.18607500   -2.28561700   -1.58664200
 O                  0.43320800   -4.92105300   -1.22419900
 C                  5.50053100    1.93220600    4.62201000
 H                  5.46090900    3.02460300    4.55647000
 H                  5.28048900    1.66767300    5.66098100
 H                  6.52646100    1.62481300    4.40863500
 C                 -1.62690400    6.08822200   -2.19063200
 H                 -2.52988900    6.32478700   -1.61827800
 H                 -0.99290600    6.98024900   -2.16791300
 H                 -1.92610200    5.91758700   -3.22690700
 C                  7.03355100   -0.19374800   -3.04978800
 H                  7.55289200   -1.12969200   -2.83221600
 H                  7.10563800   -0.02273600   -4.12971700
 H                  7.57872800    0.61784600   -2.56034300
 C                 -1.55168300   -1.21527700   -2.14798600
 H                 -0.97869600   -0.49534500   -2.72245000
 H                 -2.60509600   -1.28449400   -2.39081700
 S                 -3.77261100   -1.40116900    0.14699900
 C                 -4.81180100    0.04498600    0.14676300
 C                 -4.36665200    1.29289600   -0.31723400
 C                 -6.14521200   -0.06708300    0.57885200
 C                 -5.22795600    2.38770900   -0.35352400
 H                 -3.33739800    1.40358500   -0.64096200
 C                 -7.00106500    1.03101500    0.54223600
 H                 -6.51156000   -1.02167400    0.94398700
 C                 -6.55026500    2.26663600    0.07478700
 H                 -4.85798200    3.34248100   -0.71568700
 H                 -8.02622300    0.91890900    0.88331700
 H                 -7.21767000    3.12209700    0.04971900
 H                 -1.75667200   -4.73070400    0.70308000
 C                 -1.17727400   -2.80313000    1.34627600
 C                 -2.30155000   -2.67510100    2.19422400
 C                 -0.31567400   -2.66498400    2.43789400
 H                 -2.98622100   -3.50950400    2.30660000
 H                 -2.46090800   -1.80057100    2.80372600
 H                 -0.35151500   -1.80614300    3.09188900
 H                  0.44538600   -3.41162800    2.64644000
 H                 -2.58152700   -3.57100300   -1.20601700

83
IV-5   SCF Done:  E(RM06) =  -3005.90530336
 Rh                -1.24318500   -0.37013900   -0.27214800
 Cl                -1.49405000    1.19750300    1.61470600
 P                  0.95847600   -0.01264300   -0.17327500
 O                  1.78038100   -0.71410300   -1.40479900
 O                  1.73441300   -0.59579400    1.13257800
 O                  1.54383300    1.51820400   -0.13415300
 C                  3.70100800   -2.14676200   -1.36010400
 H                  3.05445500   -2.96897500   -1.07446700
 C                  5.06679300   -2.34412600   -1.55359700
 H                  5.48035900   -3.33854600   -1.41442700
 C                  5.91020800   -1.28907500   -1.92149500
 C                  5.33896700   -0.02240900   -2.09178200
 H                  5.96838300    0.81530700   -2.37726200
 C                  3.97470400    0.19281600   -1.90648400
 H                  3.54884400    1.17828500   -2.05145700
 C                  3.16457100   -0.87597400   -1.53624700
 C                  2.00662800    0.89843900    3.01875700
 H                  0.94877600    1.13187600    2.98010500
 C                  2.83198300    1.44681600    3.99589900
 H                  2.40051100    2.12159100    4.72990600
 C                  4.19910100    1.14321200    4.05572600
 C                  4.71610000    0.26464000    3.09923900
 H                  5.77034100    0.00540100    3.12236300
 C                  3.90535900   -0.29148900    2.10879000
 H                  4.31428400   -0.97467400    1.37369100
 C                  2.55647500    0.03514900    2.07599500
 C                  0.65253200    2.50523200   -2.18026100
 H                  0.67997200    1.55417600   -2.69777200
 C                  0.22044400    3.65217900   -2.84985200
 H                 -0.09332500    3.56501000   -3.88572700
 C                  0.19283500    4.89952600   -2.22220800
 C                  0.61268800    4.96813200   -0.88586100
 H                  0.60286500    5.92353400   -0.36914800
 C                  1.03780500    3.83611000   -0.20025200
 H                  1.35305800    3.89385400    0.83521100
 C                  1.05215900    2.60526600   -0.85199500
 C                 -1.62728800   -4.61705500   -1.89446200
 H                 -2.49639300   -5.22039500   -2.19043900
 H                 -1.00538900   -4.44955200   -2.77660600
 C                 -2.35552300   -3.87258200    0.21783500
 C                 -2.09039600   -3.31556900   -1.21613200
 C                 -1.19084400   -4.85740000    0.39445200
 H                 -0.30923700   -4.37872500    0.83178700
 H                 -1.46394600   -5.71370100    1.01837200
 C                 -1.01332200   -2.25485700   -1.35980100
 H                 -0.01273100   -2.61645700   -1.14186300
 O                 -0.84579600   -5.32048900   -0.92144800
 C                  5.07800300    1.75698800    5.11753900
 H                  5.18347400    2.83726000    4.97043300
 H                  4.65868200    1.61137200    6.11771200
 H                  6.08033300    1.32341800    5.10804200
 C                 -0.26612600    6.13896400   -2.94971600
 H                 -1.10700400    6.61529600   -2.43556700
 H                  0.53335400    6.88463800   -3.01072700
 H                 -0.58519700    5.90992200   -3.96870200
 C                  7.38284600   -1.51462900   -2.15876100
 H                  7.75470900   -2.36951200   -1.58902200
 H                  7.58572700   -1.71654100   -3.21669500
 H                  7.97294500   -0.63813400   -1.87956100
 C                 -1.13965500   -1.18229500   -2.25784600
 H                 -0.27074800   -0.79026700   -2.77173200
 H                 -2.08257100   -1.02284000   -2.77508500
 S                 -3.68871200   -0.84203700   -0.24542100
 C                 -4.70499800    0.57026500    0.21018900
 C                 -4.45957400    1.77595900   -0.45395600
 C                 -5.77647000    0.46253200    1.09889400
 C                 -5.28360900    2.87274500   -0.21888300
 H                 -3.61979500    1.86351100   -1.13447700
 C                 -6.58791000    1.57283800    1.33537300
 H                 -5.99140900   -0.46967500    1.60673800
 C                 -6.34758100    2.77732400    0.67865600
 H                 -5.08307500    3.80793000   -0.73132300
 H                 -7.41409900    1.48654100    2.03366500
 H                 -6.98276800    3.63678900    0.86522600
 H                 -3.27661000   -4.46496000    0.12652800
 C                 -2.59189400   -2.88577700    1.33920500
 C                 -3.79471500   -1.97733000    1.22907600
 C                 -1.88020500   -2.86269900    2.46985000
 H                 -4.71545700   -2.55397600    1.11466000
 H                 -3.87208800   -1.34433900    2.11035900
 H                 -2.11030200   -2.16148700    3.26537800
 H                 -1.04661100   -3.53098600    2.65124900
 H                 -3.01709400   -2.97416800   -1.67893800

83
V-TS2   SCF Done:  E(RM06) =  -3005.83240576
 Rh                 1.15509100    0.71750700   -0.79477800
 Cl                 0.04228300    2.52051900   -2.15278800
 P                 -1.05425800   -0.01701400   -0.04376900
 O                 -0.99441900   -0.97046300    1.28073000
 O                 -2.08295300   -0.78992000   -1.03534500
 O                 -2.05102800    1.20794200    0.42291000
 C                 -2.19302900   -3.00366800    1.71016300
 H                 -1.50154900   -3.50733400    1.04483900
 C                 -3.20201300   -3.69108300    2.38214000
 H                 -3.30210000   -4.76178900    2.22914000
 C                 -4.08262500   -3.03238100    3.24912500
 C                 -3.91459800   -1.65501500    3.43255200
 H                 -4.57559800   -1.11961600    4.10776200
 C                 -2.91085400   -0.94938100    2.77076700
 H                 -2.78707900    0.11434100    2.93499800
 C                 -2.05962800   -1.63360200    1.90936700
 C                 -3.51888300    0.62783500   -2.37703000
 H                 -2.66237500    1.22664700   -2.66627500
 C                 -4.78918100    0.91099400   -2.87114400
 H                 -4.91191400    1.74432700   -3.55696200
 C                 -5.90453200    0.14574400   -2.50502700
 C                 -5.70653600   -0.91711200   -1.61807500
 H                 -6.55207700   -1.52680500   -1.31376200
 C                 -4.44235600   -1.21280600   -1.10787800
 H                 -4.29689800   -2.03633600   -0.41846200
 C                 -3.35979800   -0.43418400   -1.49300200
 C                 -0.72903500    2.25795900    2.18900100
 H                 -0.24764800    1.32155700    2.44465300
 C                 -0.43110100    3.41419100    2.91537900
 H                  0.30092900    3.35457900    3.71529000
 C                 -1.06413000    4.62931300    2.64828500
 C                 -2.01556100    4.65718500    1.61765100
 H                 -2.52744200    5.58699400    1.38700800
 C                 -2.31784300    3.52079600    0.87743500
 H                 -3.04683500    3.55100300    0.07579500
 C                 -1.66704400    2.32212100    1.16235600
 C                  1.74539300   -3.20375000    0.35054500
 H                  2.29020600   -4.14583300    0.19144500
 H                  1.63184000   -3.04654000    1.42457000
 C                  1.79147000   -2.06562300   -1.78930000
 C                  2.45683600   -2.05549700   -0.37937600
 C                  0.60414100   -3.05079900   -1.62138800
 H                 -0.34211300   -2.66626000   -2.00012100
 H                  0.82609400   -3.99751800   -2.13295900
 C                  2.31445700   -0.70758100    0.30900900
 H                  1.92200700   -0.71847700    1.32179800
 O                  0.44535300   -3.28982200   -0.22289100
 C                 -7.26977100    0.45116700   -3.06982300
 H                 -7.47142800    1.52597500   -3.07243200
 H                 -7.35606400    0.10684700   -4.10649700
 H                 -8.05928400   -0.03882600   -2.49573000
 C                 -0.74264000    5.87564800    3.43488700
 H                 -0.28283300    6.63992600    2.79955200
 H                 -1.64496000    6.32038300    3.86599500
 H                 -0.05042700    5.66457700    4.25282500
 C                 -5.19145600   -3.77891000    3.94851300
 H                 -6.11226900   -3.76543300    3.35422000
 H                 -4.92896500   -4.82678500    4.11304400
 H                 -5.42719500   -3.33208800    4.91752800
 C                  3.16856900    0.38492800   -0.01021700
 H                  3.28754500    1.16556100    0.73695500
 H                  2.54310900    1.38625300   -1.20783000
 S                  4.65062000    0.23208900   -1.06008400
 C                  5.91766600   -0.16695100    0.14830300
 C                  5.65576700   -0.65503800    1.43228200
 C                  7.24536200    0.00236800   -0.26932400
 C                  6.71491000   -0.96694800    2.28594100
 H                  4.63830900   -0.79741200    1.77529100
 C                  8.29314500   -0.32509600    0.58571000
 H                  7.45995800    0.39238400   -1.25950000
 C                  8.03429500   -0.80868200    1.86911600
 H                  6.49899300   -1.34153000    3.28155900
 H                  9.31604600   -0.19159700    0.24849400
 H                  8.85320400   -1.05633100    2.53609900
 H                  2.48965900   -2.49355800   -2.51510900
 C                  1.42474700   -0.66512800   -2.29563400
 C                  2.08434500   -0.16596500   -3.55232900
 C                  0.61866700   -0.57242300   -3.55845700
 H                  2.81606500   -0.81321400   -4.02865900
 H                  2.28482000    0.89371100   -3.65610200
 H                 -0.10150500    0.22632300   -3.67107000
 H                  0.33514700   -1.50670100   -4.03629400
 H                  3.52214000   -2.28393400   -0.46716600

83
V-3   SCF Done:  E(RM06) =  -3005.83440893
Rh                 1.17938700    0.26706400   -1.51033500
 Cl                 0.09563900    1.91692400   -2.95126400
 P                 -1.04747500    0.13609800   -0.10717700
 O                 -0.84843500   -0.75444300    1.25913600
 O                 -2.33628700   -0.55575400   -0.82504100
 O                 -1.78257200    1.51760600    0.41628700
 C                 -1.85121900   -2.68220700    2.24480100
 H                 -1.20605900   -3.29245100    1.62120500
 C                 -2.72803200   -3.25725000    3.16269600
 H                 -2.76907700   -4.33931000    3.24522600
 C                 -3.54794900   -2.46984100    3.98022200
 C                 -3.45571400   -1.07843200    3.85578300
 H                 -4.07143900   -0.44219900    4.48471100
 C                 -2.58360400   -0.48393800    2.94572000
 H                 -2.51744200    0.59453700    2.87071500
 C                 -1.79151600   -1.29660500    2.14064200
 C                 -3.98588100    0.88522600   -1.85182600
 H                 -3.19973200    1.39683800   -2.39533500
 C                 -5.32133400    1.23508100   -2.02921200
 H                 -5.56773000    2.03610700   -2.72014100
 C                 -6.34806400    0.57510800   -1.34043200
 C                 -5.99169300   -0.45341800   -0.46289400
 H                 -6.76531000   -0.98537100    0.08270000
 C                 -4.65816300   -0.81441800   -0.26833600
 H                 -4.39104600   -1.61449600    0.41200200
 C                 -3.66595600   -0.13629100   -0.96299400
 C                 -0.07758600    2.55346700    1.81755200
 H                  0.23428900    1.59150000    2.20748300
 C                  0.53441900    3.72422600    2.27184900
 H                  1.33436300    3.64710000    3.00201900
 C                  0.13371000    4.98223000    1.81676500
 C                 -0.91052000    5.03828000    0.88194200
 H                 -1.24557700    6.00241700    0.51068500
 C                 -1.52565300    3.88423600    0.41106300
 H                 -2.32841700    3.93392300   -0.31576200
 C                 -1.10164400    2.64273000    0.88002000
 C                  2.02451200   -3.86023400   -0.20194000
 H                  2.47202200   -4.73773600   -0.68808100
 H                  2.38243300   -3.81305500    0.82868100
 C                  1.22742100   -2.71229200   -2.12390800
 C                  2.30292000   -2.59862500   -1.02339700
 C                  0.06715300   -3.43206700   -1.39176800
 H                 -0.75047000   -2.75662900   -1.13550300
 H                 -0.34085700   -4.24654300   -1.99936100
 C                  2.04247500   -1.35814200   -0.21330500
 H                  1.29494500   -1.45460300    0.56726200
 O                  0.59888200   -3.97129000   -0.16725200
 C                 -7.79156100    0.95483000   -1.56024500
 H                 -7.93164200    2.03882200   -1.51764400
 H                 -8.14312300    0.62584800   -2.54435700
 H                 -8.44343100    0.50167200   -0.81024800
 C                  0.79257900    6.24584400    2.31126800
 H                  1.24200700    6.80931500    1.48729000
 H                  0.06891000    6.91020600    2.79434800
 H                  1.58089200    6.02867500    3.03493800
 C                 -4.51543500   -3.09807100    4.95245600
 H                 -5.51429700   -3.19169800    4.51133100
 H                 -4.19572900   -4.10074800    5.24569900
 H                 -4.61997200   -2.49701200    5.85930000
 C                  2.84986900   -0.23442200   -0.15803900
 H                  2.67707800    0.49235000    0.63331000
 H                  2.39306900    0.43837600   -2.43814900
 S                  4.47062900   -0.05283800   -0.92559300
 C                  5.53660400   -0.06932300    0.52374400
 C                  5.26022500   -0.83104000    1.66393800
 C                  6.71536800    0.68404100    0.46136500
 C                  6.15197800   -0.82457200    2.73584900
 H                  4.35852500   -1.42996700    1.71964600
 C                  7.61139800    0.66470700    1.52751400
 H                  6.92925700    1.28777700   -0.41471700
 C                  7.33108100   -0.08371400    2.67090800
 H                  5.92582900   -1.41303100    3.61941300
 H                  8.52378000    1.24936200    1.46811400
 H                  8.02546300   -0.08804600    3.50451800
 H                  1.60572700   -3.37864800   -2.90716600
 C                  0.88443100   -1.37104300   -2.76265800
 C                  1.13611400   -1.21304400   -4.23651500
 C                 -0.28429300   -1.35332000   -3.71398100
 H                  1.59228400   -2.04821200   -4.76197900
 H                  1.40744300   -0.23734200   -4.61924800
 H                 -0.91339900   -0.47684100   -3.77402800
 H                 -0.81028600   -2.29266200   -3.86338500
 H                  3.30914000   -2.58501800   -1.44468300

83
V-4   SCF Done:  E(RM06) =  -3005.84229273
 Rh                -1.19485100   -0.40771700   -0.87454200
 Cl                -0.69462900    0.27302700   -3.34589700
 P                  0.91477800   -0.27647400   -0.17175700
 O                  1.28912600    1.30395900   -0.09768100
 O                  2.02680700   -0.99572100   -1.08812800
 O                  1.34529800   -0.87879700    1.28830800
 C                  2.91872600    2.74800900   -1.07857100
 H                  2.27077200    2.83516700   -1.94334000
 C                  4.12700300    3.43874900   -1.00979700
 H                  4.41795000    4.07432600   -1.84064400
 C                  4.96685400    3.32777000    0.10417300
 C                  4.55102000    2.50830700    1.16064200
 H                  5.17716900    2.41145200    2.04259800
 C                  3.34472700    1.81321900    1.11305600
 H                  3.03684100    1.19115200    1.94425700
 C                  2.54356100    1.93391800   -0.01761900
 C                  3.86341200   -2.12453900    0.05434400
 H                  3.18107300   -2.55166100    0.77679400
 C                  5.22546600   -2.42540300    0.09861100
 H                  5.58762500   -3.09633700    0.87172700
 C                  6.12460200   -1.89395400   -0.83012800
 C                  5.61654800   -1.04257600   -1.82063800
 H                  6.28794800   -0.62059500   -2.56271100
 C                  4.26315300   -0.72645000   -1.87970200
 H                  3.87423500   -0.07358300   -2.65223600
 C                  3.39887300   -1.26497400   -0.93240700
 C                  0.17924400    0.45580400    2.96702800
 H                  0.33705400    1.36661000    2.40263800
 C                 -0.47163800    0.49955500    4.20088500
 H                 -0.81969600    1.45768600    4.57442400
 C                 -0.67616700   -0.65408200    4.96259600
 C                 -0.20264400   -1.86949700    4.44984200
 H                 -0.34122000   -2.78284700    5.02088300
 C                  0.44404400   -1.93444200    3.21988300
 H                  0.80823600   -2.87817300    2.83021300
 C                  0.62939600   -0.76805600    2.48236100
 C                 -4.70605400   -3.10647800   -1.35035100
 H                 -5.77120700   -2.89541800   -1.45997500
 H                 -4.27994800   -3.29647200   -2.34619300
 C                 -2.72544400   -2.78877600   -0.00084000
 C                 -3.92844000   -2.00260100   -0.62237300
 C                 -3.21027000   -4.26809800   -0.05404500
 H                 -2.60698100   -4.88371600   -0.72892100
 H                 -3.20756900   -4.73967500    0.93015100
 C                 -3.47551900   -0.87608600   -1.50396300
 H                 -3.16466600   -1.13056200   -2.51319700
 O                 -4.56877200   -4.24883700   -0.51206700
 C                  7.59681900   -2.21693100   -0.77165300
 H                  8.18404100   -1.33996900   -0.47863100
 H                  7.80372400   -3.00937600   -0.04926300
 H                  7.97384300   -2.54254300   -1.74568100
 C                 -1.39490400   -0.60257700    6.28757700
 H                 -2.40805300   -1.01109800    6.20426100
 H                 -0.87465800   -1.19074400    7.04880400
 H                 -1.48369200    0.42198000    6.65501500
 C                  6.29012400    4.04934100    0.16194400
 H                  6.32912100    4.87431900   -0.55280800
 H                  6.48296000    4.45511400    1.15867800
 H                  7.11816100    3.37181200   -0.07461900
 C                 -3.57711900    0.45348800   -1.23533700
 H                 -3.28371200    1.17685900   -1.98902700
 H                 -2.61754600   -2.48747100    1.04205300
 C                 -1.40898100   -2.46284200   -0.70810700
 C                 -0.26455700   -3.42644100   -0.60065600
 C                 -0.95972600   -3.21073500   -1.93435600
 H                 -0.43912800   -4.35398900   -0.06126400
 H                  0.75387700   -3.07067800   -0.52456000
 H                 -0.40313000   -2.65838100   -2.68175600
 H                 -1.59148000   -3.99324900   -2.34403300
 H                 -4.55456800   -1.62683500    0.19093400
 S                 -4.36329300    1.15783200    0.18525300
 C                 -4.01120700    2.90879500   -0.05146100
 C                 -4.68188200    3.64084800   -1.03584700
 C                 -3.09974200    3.54073200    0.79848100
 C                 -4.41935300    5.00166200   -1.18174800
 H                 -5.40308000    3.15258000   -1.68182200
 C                 -2.85298400    4.90577500    0.65393100
 H                 -2.58475000    2.97109600    1.56389300
 C                 -3.50776900    5.63526600   -0.33716700
 H                 -4.93516700    5.56739300   -1.95055300
 H                 -2.14329900    5.39476100    1.31305500
 H                 -3.31036500    6.69617800   -0.45004100
 H                 -1.52743000   -0.47653500    0.63283500

83
V-TS3   SCF Done:  E(RM06) =  -3005.78926664
Rh                -0.97115900   -0.73739500   -0.94223300
 Cl                -0.47506100   -0.26337400   -3.44346100
 P                  1.18489300   -0.26963800   -0.25586400
 O                  1.53234400    1.32177300   -0.42249300
 O                  2.37699700   -1.06887600   -1.03198700
 O                  1.66393900   -0.61319200    1.29223400
 C                  3.06207700    2.83381600   -1.43627200
 H                  2.42259000    2.82952600   -2.31189300
 C                  4.21187900    3.61842800   -1.38837700
 H                  4.46550100    4.23412800   -2.24628500
 C                  5.04203200    3.62563800   -0.26156800
 C                  4.67899900    2.81843000    0.82286100
 H                  5.30293000    2.80280900    1.71179700
 C                  3.53047500    2.02980000    0.79564100
 H                  3.26923600    1.41351600    1.64619600
 C                  2.73150300    2.03817000   -0.34438500
 C                  4.24830900   -1.93386300    0.25255600
 H                  3.56764400   -2.38358900    0.96364800
 C                  5.62783400   -2.09436100    0.38788300
 H                  6.00833200   -2.68039900    1.21922200
 C                  6.52347800   -1.52558000   -0.52224900
 C                  5.99262600   -0.78612800   -1.58795600
 H                  6.66234000   -0.33825000   -2.31646900
 C                  4.62045800   -0.61293200   -1.73745400
 H                  4.21710900   -0.04374100   -2.56692200
 C                  3.75518500   -1.18073200   -0.80634000
 C                  0.38367200    0.80238300    2.80453600
 H                  0.51846400    1.66278000    2.16011900
 C                 -0.30644200    0.92738800    4.00834800
 H                 -0.70743300    1.89855600    4.28316500
 C                 -0.48635300   -0.16280100    4.86807900
 C                  0.05083200   -1.39552500    4.48087500
 H                 -0.06616400   -2.25877300    5.12930700
 C                  0.73898000   -1.54091500    3.27779900
 H                  1.15758300   -2.49818900    2.98711500
 C                  0.90314800   -0.43946500    2.44291300
 C                 -4.93513900   -2.61091000   -0.98578700
 H                 -5.91977700   -2.14636000   -0.91870100
 H                 -4.72283300   -2.83481500   -2.04173700
 C                 -2.84509500   -2.84731400    0.22634800
 C                 -3.80936800   -1.76260600   -0.36485700
 C                 -3.60275600   -4.18062300   -0.02523900
 H                 -3.21741000   -4.69664300   -0.91482500
 H                 -3.55962800   -4.86659300    0.82154300
 C                 -3.15964900   -0.80396100   -1.33452800
 H                 -3.20872200   -1.07080100   -2.38715200
 O                 -4.96525800   -3.81530600   -0.22216400
 C                  8.01475900   -1.69616600   -0.37013600
 H                  8.50879500   -0.73548300   -0.19071600
 H                  8.25885900   -2.35525400    0.46574100
 H                  8.46324300   -2.12081500   -1.27372700
 C                 -1.25250000   -0.01298300    6.15892900
 H                 -2.33297500    0.00967300    5.97790900
 H                 -1.05293200   -0.84190500    6.84170000
 H                 -0.99508800    0.91724400    6.67286500
 C                  6.27137500    4.49825800   -0.20254500
 H                  6.62285400    4.76256400   -1.20259300
 H                  6.06671100    5.43473000    0.32876100
 H                  7.09110400    4.00284200    0.32433300
 C                 -2.81993900    0.52275700   -1.07354000
 H                 -2.61714000    1.17990300   -1.91228800
 H                 -2.75245600   -2.68563400    1.30101600
 C                 -1.43618900   -2.78425400   -0.34290400
 C                 -0.43954100   -3.63434100    0.17502200
 C                 -1.14552800   -3.07670000   -1.71205300
 H                 -0.68123000   -4.39081200    0.91816400
 H                  0.58934100   -3.57512800   -0.15229100
 H                 -0.13613500   -3.05682300   -2.09733600
 H                 -1.90922600   -3.47369600   -2.37423800
 H                 -4.21541300   -1.19468300    0.47391300
 S                 -3.16182300    1.41455600    0.44780000
 C                 -4.49791900    2.50649100   -0.06376600
 C                 -5.41714500    2.17018500   -1.06322700
 C                 -4.62827300    3.72736900    0.61101700
 C                 -6.44673800    3.05268000   -1.38840100
 H                 -5.33391500    1.22519600   -1.58766500
 C                 -5.67188700    4.59337900    0.29354300
 H                 -3.91081600    4.00374500    1.37740300
 C                 -6.58250100    4.26342700   -0.71085400
 H                 -7.14976800    2.78427800   -2.17076000
 H                 -5.76311200    5.53583800    0.82423800
 H                 -7.38818400    4.94460400   -0.96390400
 H                 -1.25042100   -0.59553400    0.58564700

83
V-5   SCF Done:  E(RM06) =  -3005.85319201
 Rh                -1.15318800   -0.46969600   -0.74553900
 Cl                -0.93322800    0.11499800   -3.26857700
 P                  1.00352200   -0.18241900   -0.21050600
 O                  1.43277600    1.36029300   -0.50248400
 O                  2.05914400   -1.12229200   -0.99018300
 O                  1.49643300   -0.45531500    1.32914400
 C                  3.08308900    2.49648400   -1.79825200
 H                  2.41083500    2.42946500   -2.64615300
 C                  4.32008900    3.12863300   -1.90620600
 H                  4.60923400    3.56075600   -2.85944700
 C                  5.19266500    3.21242200   -0.81502200
 C                  4.78368100    2.64349300    0.39683800
 H                  5.43977800    2.69316100    1.26080900
 C                  3.54899000    2.01079300    0.52650000
 H                  3.25243500    1.57762200    1.47339200
 C                  2.71125200    1.93732200   -0.58172000
 C                  3.63242600   -2.41923400    0.33274700
 H                  2.83156000   -2.75606100    0.97796200
 C                  4.93739200   -2.87008800    0.52621600
 H                  5.13705400   -3.56410900    1.33717400
 C                  5.98487200   -2.45762300   -0.30391900
 C                  5.68375900   -1.57532300   -1.34920500
 H                  6.47313100   -1.24623100   -2.01843500
 C                  4.38799300   -1.10944100   -1.55522300
 H                  4.16066500   -0.43175300   -2.36951200
 C                  3.37407900   -1.52995500   -0.70265500
 C                  0.42825500    1.25925400    2.69648800
 H                  0.61586200    2.01687100    1.94534800
 C                 -0.19345200    1.60020300    3.89562900
 H                 -0.48778300    2.63309200    4.05715400
 C                 -0.43619500    0.64750900    4.89243700
 C                 -0.03333800   -0.66983800    4.64845500
 H                 -0.20451100   -1.43137800    5.40312600
 C                  0.58536100   -1.03132200    3.45316300
 H                  0.89133000   -2.05521100    3.27228200
 C                  0.81224600   -0.06296700    2.48221800
 C                 -5.21603000   -2.87256100   -0.47246400
 H                 -5.72409000   -3.30951900    0.39865400
 H                 -5.89822400   -2.17291500   -0.95957100
 C                 -3.01322200   -3.52833600    0.05859700
 C                 -3.87874800   -2.24301700   -0.04109000
 C                 -3.56132800   -4.38939700   -1.10617100
 H                 -2.94595900   -4.31980200   -2.00805500
 H                 -3.62686500   -5.44342100   -0.81699900
 C                 -3.41785500   -1.25099300   -1.07365800
 H                 -3.22740100   -1.63046600   -2.07264400
 O                 -4.87110200   -3.88605900   -1.41973000
 C                  7.39821900   -2.93131800   -0.07245600
 H                  7.98224900   -2.18039000    0.47156900
 H                  7.42149900   -3.85099900    0.51656200
 H                  7.91789700   -3.12014200   -1.01550800
 C                 -1.12603300    1.03275500    6.17726500
 H                 -2.19370500    1.21552400    6.01350700
 H                 -1.03938500    0.24592900    6.92962200
 H                 -0.70593300    1.95056600    6.59849300
 C                  6.52060600    3.91861800   -0.92953400
 H                  6.86037100    3.96754300   -1.96651700
 H                  6.45376600    4.94792700   -0.55939500
 H                  7.29379200    3.41584300   -0.34285400
 C                 -3.55076800    0.10244300   -0.98608500
 H                 -3.38610000    0.71668600   -1.86475500
 H                 -3.30239300   -4.01670000    0.99286300
 C                 -1.50770500   -3.37691600    0.06233400
 C                 -0.77565100   -4.05814500    0.95791000
 C                 -0.84888700   -2.53454700   -0.96796300
 H                 -1.23559100   -4.69260100    1.71013300
 H                  0.30924100   -4.00906000    0.95928600
 H                  0.22304100   -2.71372400   -0.99771000
 H                 -1.25696000   -2.67607600   -1.96883900
 H                 -3.96573300   -1.76876200    0.93864300
 S                 -4.22044900    0.97980100    0.39869200
 C                 -4.02279100    2.68796700   -0.13884900
 C                 -4.80249400    3.19768700   -1.18141500
 C                 -3.12180500    3.51416200    0.53761800
 C                 -4.65740000    4.53031900   -1.56166800
 H                 -5.51711500    2.56081500   -1.69077800
 C                 -2.99499000    4.85087500    0.16046400
 H                 -2.52085900    3.11559100    1.34714400
 C                 -3.75676200    5.35793200   -0.89098300
 H                 -5.25674100    4.92302500   -2.37634500
 H                 -2.29334600    5.49135400    0.68454500
 H                 -3.65131100    6.39664900   -1.18608000
 H                 -1.36619000   -0.70842300    0.76888800
  
83
V-6   SCF Done:  E(RM06) =  -3005.84494606 
 Rh                -0.88722900   -1.11618100   -1.30687200
 Cl                 0.53124600   -3.01688800   -1.86002300
 P                  1.22772700   -0.05160300    0.12489000
 O                  0.69158700    1.25276800    0.95676900
 O                  2.61026700    0.59763000   -0.46901400
 O                  1.92981800   -1.02774800    1.26483500
 C                  1.03789000    3.55606000    1.43351400
 H                  0.29539100    3.78242800    0.67515200
 C                  1.65203200    4.56919900    2.16638300
 H                  1.38064300    5.60170300    1.96704200
 C                  2.60863800    4.28289800    3.14751200
 C                  2.93208800    2.94019400    3.37333200
 H                  3.67059200    2.68644400    4.12809300
 C                  2.32517600    1.91064500    2.65529300
 H                  2.58570900    0.87822300    2.85115700
 C                  1.38289100    2.23192900    1.68310900
 C                  3.89822300   -1.25070400   -1.41760800
 H                  2.99711100   -1.80843800   -1.65000200
 C                  5.14889400   -1.76570400   -1.75099700
 H                  5.20104600   -2.73417100   -2.24013600
 C                  6.32993300   -1.06443900   -1.47765500
 C                  6.21808400    0.18238400   -0.85379400
 H                  7.11445800    0.75343600   -0.63088400
 C                  4.97648800    0.71193600   -0.50581100
 H                  4.89639500    1.67856300   -0.02140500
 C                  3.82336100   -0.01069100   -0.78906600
 C                  0.06708000   -1.69720000    2.67911200
 H                 -0.33997800   -0.69256600    2.66307700
 C                 -0.56278700   -2.69843900    3.42222400
 H                 -1.47411800   -2.45666400    3.96068000
 C                 -0.03922400   -3.99110800    3.49558500
 C                  1.14695600   -4.25857300    2.79580700
 H                  1.57875600   -5.25442600    2.83533300
 C                  1.78266500   -3.27780300    2.04358700
 H                  2.69391500   -3.49220200    1.49679400
 C                  1.23406100   -1.99880700    1.98444500
 C                 -2.65799200    3.14040000   -1.52803500
 H                 -3.26078500    3.67515100   -2.27539400
 H                 -3.18541100    3.16356900   -0.57350300
 C                 -1.15294000    2.05769600   -3.00230800
 C                 -2.32904600    1.72795200   -2.03950000
 C                 -0.50101700    3.31178100   -2.37046900
 H                  0.45770500    3.09350000   -1.89577000
 H                 -0.34644200    4.10217800   -3.11286700
 C                 -1.95211300    0.83953700   -0.88460700
 H                 -1.26638000    1.29059600   -0.17590800
 O                 -1.39461400    3.78027300   -1.34623600
 C                  7.67545900   -1.64687300   -1.83396800
 H                  7.92614900   -2.49440100   -1.18665100
 H                  7.69299100   -2.01609900   -2.86358000
 H                  8.47181000   -0.90668500   -1.72906000
 C                 -0.71493400   -5.07038000    4.30396000
 H                 -0.96758800   -5.93477800    3.68182600
 H                 -0.06413100   -5.43418200    5.10578200
 H                 -1.63732200   -4.70801100    4.76247600
 C                  3.24810700    5.38306900    3.95771600
 H                  3.26637600    6.32703100    3.40783500
 H                  2.69696500    5.56032600    4.88836700
 H                  4.27507400    5.13235100    4.23494000
 C                 -2.67586400   -0.24831800   -0.40992900
 H                 -2.53409900   -0.56497700    0.62109800
 H                 -1.61448300    2.35611800   -3.95075700
 C                 -0.23561400    0.89072200   -3.30115800
 C                 -0.86052100   -0.44527000   -3.28954400
 C                  1.06324400    1.04610000   -3.60605300
 H                 -1.88679200   -0.44861700   -3.65354200
 H                 -0.27265300   -1.20423500   -3.80084700
 H                  1.68482500    0.19175300   -3.85495500
 H                  1.54586000    2.01777500   -3.63269500
 H                 -3.17193900    1.30454100   -2.58474400
 S                 -4.21840700   -0.86035000   -1.12006300
 C                 -5.43807300   -0.20611600    0.02726500
 C                 -5.22828800    0.93281900    0.81096200
 C                 -6.66788900   -0.87451400    0.09225300
 C                 -6.23886400    1.38970500    1.65725500
 H                 -4.28714500    1.46790100    0.76308400
 C                 -7.67657600   -0.39871900    0.92549200
 H                 -6.83484000   -1.76714300   -0.50264400
 C                 -7.46594800    0.73198600    1.71580900
 H                 -6.06333800    2.27166400    2.26514100
 H                 -8.62580900   -0.92337500    0.96541000
 H                 -8.25061400    1.09476500    2.37128900
 H                 -1.99310400   -1.95767200   -1.94346100

83
V-TS4   SCF Done:  E(RM06) =  -3005.84846886
 Rh                 0.07817800   -1.48726400   -0.80886500
 Cl                -1.63787800   -1.30479100   -2.56260000
 P                 -0.92207200    0.52875700    0.17817400
 O                 -0.00858200    1.12836200    1.38593900
 O                 -2.33639800    0.43268800    0.98646200
 O                 -1.27116100    1.81749600   -0.76956700
 C                 -0.80132700    1.86187800    3.53612900
 H                 -0.96676900    0.82613000    3.80977200
 C                 -1.05478800    2.89129100    4.43902800
 H                 -1.42455600    2.64398800    5.42966600
 C                 -0.84483400    4.23219100    4.09371900
 C                 -0.37050400    4.51242400    2.80752200
 H                 -0.19949500    5.54306000    2.51145000
 C                 -0.10854200    3.49500300    1.89088300
 H                  0.26722700    3.72643400    0.90108000
 C                 -0.33004500    2.17585900    2.26687600
 C                 -4.09377500   -1.16645900    0.63652100
 H                 -3.46974000   -1.92860100    1.08972000
 C                 -5.38855200   -1.45757100    0.21105500
 H                 -5.77109600   -2.46577800    0.33835400
 C                 -6.20054200   -0.47835500   -0.37151600
 C                 -5.67643400    0.81312100   -0.51022400
 H                 -6.28865000    1.59542100   -0.94923000
 C                 -4.38589100    1.12320600   -0.08916900
 H                 -3.99205100    2.12741600   -0.18819200
 C                 -3.60235000    0.12293200    0.47647600
 C                  0.84038100    2.34496600   -1.87338000
 H                  1.41462300    2.03813900   -1.00719300
 C                  1.49422900    2.84510000   -3.00169000
 H                  2.57799500    2.90866000   -2.99183000
 C                  0.78681600    3.26702400   -4.12943800
 C                 -0.61206700    3.17059200   -4.09908900
 H                 -1.19017200    3.48855900   -4.96189700
 C                 -1.27965400    2.66770300   -2.98873800
 H                 -2.36017800    2.58296500   -2.97490100
 C                 -0.54612300    2.25303400   -1.88046500
 C                  2.18940100   -3.59825400    2.57500400
 H                  2.84099700   -4.48006400    2.64948000
 H                  2.68373100   -2.75854100    3.06753500
 C                  0.68901700   -4.38105600    0.92507300
 C                  1.82262100   -3.33936100    1.10806700
 C                  0.01900500   -4.41644800    2.31596500
 H                 -0.90206600   -3.82755900    2.34808500
 H                 -0.21515300   -5.43868300    2.63048600
 C                  1.37014700   -1.91094500    0.91714000
 H                  0.78606000   -1.50946500    1.74229200
 O                  0.94761000   -3.82854700    3.24433100
 C                 -7.59172500   -0.80456100   -0.85478400
 H                 -7.60071000   -0.98641500   -1.93534200
 H                 -7.98446700   -1.70157100   -0.37061400
 H                 -8.28698600    0.01672900   -0.66167000
 C                  1.49380200    3.81476000   -5.34424300
 H                  1.23138900    3.25158700   -6.24529800
 H                  1.21875200    4.85848800   -5.52910400
 H                  2.57883200    3.77255400   -5.22846200
 C                 -1.09399900    5.33719200    5.08992600
 H                 -1.91759800    5.09044300    5.76444300
 H                 -0.20910900    5.51466600    5.71170800
 H                 -1.33396000    6.27954600    4.59194100
 C                  2.00256300   -0.95707900    0.10976100
 H                  1.92921500    0.09073100    0.37171800
 H                  1.17838800   -5.34825800    0.75727300
 C                 -0.20821800   -4.11698900   -0.26728900
 C                  0.45502500   -3.52778100   -1.45794000
 C                 -1.51465500   -4.43881300   -0.27661100
 H                  1.48740500   -3.85172100   -1.57356400
 H                 -0.09695400   -3.67235400   -2.38214000
 H                 -2.12795500   -4.27030000   -1.15531400
 H                 -2.00293800   -4.89691000    0.57723100
 H                  2.66327500   -3.55988700    0.45033200
 S                  3.41982700   -1.27118400   -0.95647400
 C                  4.65857800   -0.18686900   -0.23938700
 C                  4.74198800    0.06645100    1.13421700
 C                  5.59794000    0.38213600   -1.10863200
 C                  5.74915700    0.89521400    1.62684900
 H                  4.03001200   -0.37904700    1.81954800
 C                  6.61446700    1.18929200   -0.60330500
 H                  5.53127200    0.19971900   -2.17630500
 C                  6.69068600    1.45457900    0.76407800
 H                  5.80191600    1.09214700    2.69287000
 H                  7.33912800    1.62327500   -1.28475800
 H                  7.47709900    2.09258400    1.15335700
 H                  1.02052300   -1.98463900   -1.94608400

83
V-7   SCF Done:  E(RM06) =  -3005.90136219
 Rh                -0.64243200    0.90388000   -1.11191000
 Cl                 0.04410500   -0.17682500   -3.21510600
 P                  0.73498300   -0.23986400    0.09272200
 O                  0.50347500   -0.00272300    1.68816700
 O                  2.33517600    0.05515700    0.01992300
 O                  0.80488800   -1.86025000   -0.08902600
 C                  2.29883000    0.39932300    3.24390800
 H                  2.44478600    1.37803300    2.80191000
 C                  3.06484200   -0.01705600    4.32862100
 H                  3.81765300    0.65465600    4.73069300
 C                  2.88197500   -1.27904700    4.90983700
 C                  1.89780600   -2.11305400    4.37037400
 H                  1.72828400   -3.09356900    4.80474400
 C                  1.11942000   -1.71203700    3.28408700
 H                  0.35244900   -2.36451400    2.88370500
 C                  1.32997700   -0.45616700    2.72959900
 C                  3.71371500    0.22411000   -1.94234600
 H                  3.24823000    1.17512200   -2.17047000
 C                  4.73125100   -0.28855800   -2.74486100
 H                  5.05487300    0.27964500   -3.61182200
 C                  5.34013500   -1.51460500   -2.45486400
 C                  4.90283000   -2.21338000   -1.32276400
 H                  5.36518300   -3.16220400   -1.06661800
 C                  3.88733600   -1.71628500   -0.50921000
 H                  3.56035000   -2.26063500    0.36827600
 C                  3.29631600   -0.49909100   -0.83221700
 C                 -1.40190300   -2.74952700    0.43334100
 H                 -1.55974000   -1.99953000    1.19889500
 C                 -2.36800400   -3.73029900    0.20150700
 H                 -3.27661600   -3.71935500    0.79485800
 C                 -2.18753500   -4.72008300   -0.76762800
 C                 -1.00005300   -4.69855400   -1.51277400
 H                 -0.83238900   -5.45226800   -2.27669900
 C                 -0.02814100   -3.72763600   -1.29917000
 H                  0.88634000   -3.71110700   -1.88064500
 C                 -0.23668100   -2.75622900   -0.32378600
 C                 -1.94820000    4.68983200    0.78569800
 H                 -2.44963000    5.49519300    0.23262700
 H                 -2.70163900    4.13493100    1.34706200
 C                  0.15979600    4.69496800   -0.26622700
 C                 -1.12616100    3.81478400   -0.18882600
 C                  0.31487500    5.14981800    1.18851700
 H                  0.88156300    4.43237000    1.79220600
 H                  0.80403300    6.12498300    1.26565800
 C                 -0.92211200    2.42123700    0.37606700
 H                 -0.18830200    2.35381100    1.17300800
 O                 -1.01490900    5.24502500    1.72138300
 C                  6.41807800   -2.07959100   -3.34602600
 H                  5.99525700   -2.76310900   -4.09115600
 H                  6.94220400   -1.29090000   -3.89093700
 H                  7.15754900   -2.64528600   -2.77345600
 C                 -3.22728600   -5.78682300   -1.00612900
 H                 -3.51725800   -5.83292900   -2.06030200
 H                 -2.84973600   -6.77866000   -0.73549700
 H                 -4.12945400   -5.60388600   -0.41863700
 C                  3.73475100   -1.72405600    6.07173100
 H                  4.74117000   -2.00195900    5.73961400
 H                  3.85084800   -0.92753200    6.81191000
 H                  3.30426800   -2.59255600    6.57490000
 C                 -1.94933100    1.44666300    0.42844000
 H                 -2.00262700    0.74004100    1.24789800
 H                 -0.14298700    5.57891900   -0.84392600
 C                  1.37860300    4.13548200   -0.96284600
 C                  1.21614000    3.90335400   -2.44367300
 C                  2.54713600    3.92733400   -0.34949300
 H                  0.87113300    4.81394400   -2.94704400
 H                  2.15305900    3.59194700   -2.90967500
 H                  3.41126400    3.56661700   -0.89968900
 H                  2.70008000    4.10784000    0.70893800
 H                 -1.62755800    3.77327300   -1.15983000
 S                 -3.52291800    1.74613400   -0.37546800
 C                 -4.47650600    0.27921000    0.03468600
 C                 -4.82412300    0.00783000    1.36251500
 C                 -4.96167700   -0.52696300   -0.99795900
 C                 -5.64146300   -1.08221300    1.65271500
 H                 -4.46969600    0.64947600    2.16182600
 C                 -5.79564800   -1.60439700   -0.69953000
 H                 -4.69015500   -0.31698400   -2.02631700
 C                 -6.13371600   -1.88559000    0.62300900
 H                 -5.90803100   -1.29162600    2.68351800
 H                 -6.17286900   -2.22682500   -1.50409900
 H                 -6.78165200   -2.72514800    0.85212800
 H                  0.47069000    3.12718100   -2.64769500

129
VI-3   SCF Done:  E(RM06) =  -4385.39446458
 Rh                -0.07410400   -1.68982900   -0.74527300
 Cl                -0.09601700   -2.64514500    1.56423600
 P                 -1.97760000   -0.18005800    0.12034100
 O                 -2.56575200    0.88704900   -0.99173800
 O                 -1.47922700    0.83915800    1.30435100
 O                 -3.32618400   -0.72823500    0.88649300
 C                 -2.57903000    3.27930300   -1.04143400
 H                 -1.53961700    3.25241200   -1.34810000
 C                 -3.25275100    4.48922900   -0.90409000
 H                 -2.72197400    5.41433300   -1.11034400
 C                 -4.59621600    4.53526900   -0.50678100
 C                 -5.24339200    3.32249000   -0.25215900
 H                 -6.28413300    3.32515400    0.05756400
 C                 -4.58435000    2.09999600   -0.38883700
 H                 -5.10446600    1.17188300   -0.18912500
 C                 -3.25039500    2.08694400   -0.77978200
 C                 -1.89708200    0.15688800    3.58893700
 H                 -1.47101600   -0.81581900    3.37420100
 C                 -2.34045600    0.47980100    4.86765700
 H                 -2.26430100   -0.26531800    5.65475900
 C                 -2.87276900    1.74266700    5.16180900
 C                 -2.94679700    2.67667000    4.12472600
 H                 -3.35032600    3.66566700    4.32087000
 C                 -2.51361600    2.36748900    2.83449300
 H                 -2.57759900    3.09853700    2.03731100
 C                 -1.99238000    1.10617900    2.57440700
 C                 -5.16912800   -1.89682000   -0.14101700
 H                 -5.36004500   -1.04447200   -0.78108700
 C                 -5.99494300   -3.01834000   -0.19117200
 H                 -6.83620800   -3.02077400   -0.87809200
 C                 -5.76252700   -4.13482100    0.61992100
 C                 -4.66343600   -4.09470700    1.48697600
 H                 -4.45238700   -4.94704800    2.12651500
 C                 -3.83036300   -2.98027200    1.55229300
 H                 -2.98033900   -2.95861400    2.22300000
 C                 -4.08860200   -1.88406800    0.73447600
 C                 -1.15109700   -3.48458400   -1.28408500
 C                  0.09397700   -4.14352700   -1.79158100
 C                 -0.55296700   -1.48021800   -2.94939700
 C                  0.28601300   -0.41734800   -2.66476700
 C                  0.19798300   -5.14119200   -2.67614700
 H                  1.16865200   -5.47522100   -3.03469000
 H                 -0.67176600   -5.66589300   -3.06219300
 C                  1.19631700   -3.28277100   -1.26040300
 H                  1.61134900   -3.62322100   -0.31391900
 H                  1.99355300   -3.06808400   -1.97232700
 C                 -3.34444900    2.07396400    6.55628500
 H                 -3.70983100    3.10110500    6.62142500
 H                 -4.15709300    1.41115300    6.87127700
 H                 -2.53862700    1.95944500    7.28851400
 C                 -6.67820600   -5.33337200    0.58253100
 H                 -7.27337300   -5.35424600   -0.33331100
 H                 -6.11694300   -6.26985700    0.64224000
 H                 -7.37739000   -5.32455000    1.42642000
 C                 -5.31683100    5.85428500   -0.37514200
 H                 -6.30577100    5.72695100    0.07031800
 H                 -4.75536700    6.55686300    0.24807700
 H                 -5.45278700    6.33226000   -1.35127200
 C                  1.69296000   -0.35078900   -3.18365800
 H                  2.31908200    0.33627300   -2.62286200
 H                  2.17105400   -1.32828800   -3.20477100
 S                  1.73299500    0.18725300   -4.96830400
 C                  1.24051900    1.91653800   -4.87730000
 C                 -0.03883500    2.29684300   -5.29664200
 C                  2.14607300    2.89371200   -4.44788800
 C                 -0.41048300    3.64120200   -5.27690700
 H                 -0.74103500    1.54401400   -5.63669000
 C                  1.76541500    4.23374400   -4.41761700
 H                  3.14718500    2.60788900   -4.14464500
 C                  0.48807100    4.61034200   -4.83362700
 H                 -1.40476800    3.92752100   -5.60403700
 H                  2.47147300    4.98438000   -4.07771000
 H                  0.19651100    5.65534700   -4.81571300
 C                 -2.03470300   -1.31901500   -3.20031400
 H                 -2.34426500   -0.28407800   -3.07035900
 H                 -2.20736500   -1.60692200   -4.25002700
 C                 -2.38935600   -3.41967000   -2.17668100
 H                 -2.19214500   -3.86766500   -3.15995900
 H                 -3.21376100   -3.96682900   -1.71678700
 O                 -2.88057200   -2.09135500   -2.35916800
 H                 -1.40245900   -3.80538000   -0.27647400
 H                 -0.16048700    0.53947200   -2.41567900
 P                  1.63339500   -0.06850100    0.21382800
 O                  1.65021100    0.21066400    1.82264700
 O                  1.44120900    1.44649000   -0.37458600
 O                  3.24041700   -0.25185000   -0.13155300
 C                  2.63570400    0.07899600    2.80006300
 C                  3.80664900    0.82778400    2.76728300
 C                  2.37713600   -0.78501200    3.86220000
 C                  4.72954300    0.69238500    3.80565000
 H                  3.99871400    1.50977200    1.94909000
 C                  3.30596900   -0.90140200    4.89098000
 H                  1.45834700   -1.35854600    3.86587900
 C                  4.50124400   -0.16935000    4.88176200
 H                  5.64334600    1.27817000    3.77291400
 H                  3.09686300   -1.57699700    5.71565300
 C                  4.02175800   -1.39929100   -0.22759400
 C                  3.97036900   -2.42596200    0.70885700
 C                  4.93008000   -1.45293800   -1.28291100
 C                  4.82574600   -3.51858400    0.56979800
 H                  3.27052500   -2.38656900    1.53474300
 C                  5.78161200   -2.54735400   -1.40127700
 H                  4.96405600   -0.64119800   -2.00090600
 C                  5.74605000   -3.60181100   -0.47969800
 H                  4.77164900   -4.31961600    1.30088300
 H                  6.48429200   -2.58105500   -2.22882500
 C                  2.05306000    2.62000100    0.08410000
 C                  3.27004200    3.02649600   -0.44934000
 C                  1.39207400    3.40110900    1.02785000
 C                  3.82940300    4.23323200   -0.02646800
 H                  3.77361000    2.41008700   -1.18396600
 C                  1.96496800    4.60081700    1.43843900
 H                  0.44365500    3.06653300    1.43032500
 C                  3.19214300    5.03928400    0.92179500
 H                  4.78015000    4.54827500   -0.44595500
 H                  1.44702500    5.20676600    2.17630800
 C                  5.50305200   -0.31529600    6.00043500
 H                  5.04975900   -0.10096700    6.97343100
 H                  5.89812400   -1.33534800    6.05097500
 H                  6.34954300    0.36219500    5.86992600
 C                  6.69156400   -4.77113700   -0.60076800
 H                  6.30389900   -5.65451200   -0.08822200
 H                  6.86922700   -5.03716500   -1.64609800
 H                  7.66679500   -4.53921300   -0.15761700
 C                  3.79647900    6.34391900    1.37804500
 H                  3.13921800    7.18911400    1.14932500
 H                  3.95878600    6.35062000    2.46055200
 H                  4.75822100    6.53004900    0.89535100
 H                 -0.09661100   -2.33961000   -3.42975200

129
VI-TS2   SCF Done:  E(RM06) =  -4385.39496487 
 Rh                 0.58652200   -1.27451200   -1.00866800
 Cl                 0.46503900   -2.90777700    1.01100800
 P                 -1.68266000   -0.57046300   -0.36146000
 O                 -2.31780800    0.52371600   -1.40011000
 O                 -1.72716200    0.28343500    1.03662400
 O                 -2.98350100   -1.55522300   -0.19335000
 C                 -3.13696600    2.64273600   -0.63777900
 H                 -2.11102100    2.96537500   -0.51897400
 C                 -4.20365900    3.48486200   -0.33706100
 H                 -3.99869900    4.48712500    0.02751800
 C                 -5.53001700    3.06089400   -0.49132900
 C                 -5.75790200    1.76206300   -0.96162400
 H                 -6.77693000    1.40871000   -1.08733800
 C                 -4.70067200    0.90540200   -1.26684600
 H                 -4.87664500   -0.10575800   -1.61312000
 C                 -3.39851300    1.35836100   -1.09715800
 C                 -1.69535300   -0.64540400    3.24197000
 H                 -0.66269600   -0.91896000    3.07437000
 C                 -2.34743800   -0.92261400    4.43904500
 H                 -1.80039800   -1.41572600    5.23741100
 C                 -3.69460100   -0.58452400    4.63009200
 C                 -4.37016100    0.05014600    3.58224700
 H                 -5.41358800    0.32487900    3.70462100
 C                 -3.73157800    0.33730500    2.37550700
 H                 -4.25850700    0.82361000    1.56350500
 C                 -2.39883600   -0.01990100    2.21883800
 C                 -2.80449700   -3.85019700   -0.89069400
 H                 -2.58791400   -3.51114800   -1.89670200
 C                 -2.87988500   -5.20803100   -0.58044400
 H                 -2.71828900   -5.93840400   -1.36778700
 C                 -3.15941600   -5.64306300    0.71861100
 C                 -3.37734100   -4.67224900    1.70570000
 H                 -3.60526800   -4.98272000    2.72134700
 C                 -3.30227100   -3.31382300    1.41555500
 H                 -3.46355600   -2.56802200    2.18328600
 C                 -3.00109700   -2.91813300    0.11733600
 C                  0.43475700   -3.18066400   -2.42626200
 C                  1.91802500   -3.21806100   -2.44165600
 C                  0.20464000   -1.21265800   -3.37969300
 C                  0.55687900    0.00247400   -2.71256000
 C                  2.67511800   -3.90578100   -3.30441400
 H                  3.75756400   -3.81096900   -3.29045200
 H                  2.25374500   -4.59583400   -4.02931200
 C                  2.42458100   -2.19881500   -1.46277700
 H                  2.75218500   -2.63026700   -0.51903000
 H                  3.21339200   -1.57230200   -1.87335800
 C                 -4.39194700   -0.91977400    5.92506900
 H                 -5.35894700   -0.41802400    6.00423700
 H                 -4.57131700   -1.99735600    6.00768500
 H                 -3.78895700   -0.62927400    6.79032200
 C                 -3.20896500   -7.11102400    1.06221300
 H                 -3.26719400   -7.73307900    0.16603900
 H                 -2.31319900   -7.41415400    1.61537000
 H                 -4.07049400   -7.34658400    1.69381000
 C                 -6.67825900    3.99080000   -0.18806000
 H                 -7.58386900    3.43908800    0.07547400
 H                 -6.43978300    4.66620800    0.63763600
 H                 -6.91822600    4.61420300   -1.05683300
 C                  1.83641400    0.69704900   -3.09355800
 H                  2.19439400    1.35698100   -2.30856300
 H                  2.63336900   -0.00033200   -3.34901600
 S                  1.60071300    1.73892200   -4.61757800
 C                  0.36381900    2.88911600   -3.99560500
 C                 -0.93323800    2.86728800   -4.51824600
 C                  0.68475800    3.79420700   -2.97831500
 C                 -1.89591300    3.75191600   -4.03236800
 H                 -1.19149600    2.15185500   -5.29129000
 C                 -0.28487800    4.66273400   -2.48367300
 H                  1.68591700    3.81200100   -2.56417700
 C                 -1.57508500    4.64815600   -3.01422600
 H                 -2.90246200    3.72461100   -4.43671300
 H                 -0.03074200    5.34693100   -1.68095900
 H                 -2.33068100    5.32257700   -2.62598200
 C                 -1.18717900   -1.48055900   -3.88274900
 H                 -1.93315300   -0.87931600   -3.36517400
 H                 -1.20280600   -1.20630800   -4.94833900
 C                 -0.39661000   -3.67257200   -3.59480200
 H                  0.18529200   -3.68536200   -4.52521000
 H                 -0.76289600   -4.68466300   -3.40844600
 O                 -1.55572800   -2.85630300   -3.74826900
 H                 -0.00479600   -3.51724000   -1.48897900
 H                 -0.25214300    0.69843700   -2.51803200
 P                  1.42116800    0.38647500    0.30465600
 O                  1.15786700    0.33668300    1.91142500
 O                  0.70135200    1.79014800   -0.09772000
 O                  2.98218100    0.88057900    0.22160500
 C                  2.08063600    0.29817400    2.95403600
 C                  2.82779900    1.42287800    3.28380400
 C                  2.20185300   -0.88337200    3.67687300
 C                  3.71626500    1.35156700    4.35494300
 H                  2.71897100    2.33253700    2.70654200
 C                  3.09121300   -0.93371400    4.74768200
 H                  1.62148400   -1.74717100    3.37472600
 C                  3.86413700    0.17836800    5.10423600
 H                  4.30593700    2.22743900    4.60876100
 H                  3.19082100   -1.85825100    5.30864100
 C                  4.13338800    0.13846600   -0.03046100
 C                  4.52155600   -0.91498900    0.78773800
 C                  4.90995000    0.52070200   -1.11876600
 C                  5.68877600   -1.61211000    0.48429300
 H                  3.91315700   -1.20427900    1.63536100
 C                  6.07686300   -0.18256900   -1.40389400
 H                  4.58662600    1.34703400   -1.74076500
 C                  6.48409500   -1.26482300   -0.61333300
 H                  5.97985000   -2.44602900    1.11569400
 H                  6.67535100    0.11115800   -2.26106400
 C                  0.80388600    2.97181700    0.64367900
 C                  1.85757200    3.84559800    0.41263800
 C                 -0.18557800    3.26590600    1.57531700
 C                  1.91266900    5.04295800    1.12663400
 H                  2.62087800    3.58796200   -0.31047600
 C                 -0.11632800    4.46557600    2.27714700
 H                 -0.98767100    2.55765600    1.73561500
 C                  0.93106800    5.37337900    2.06721800
 H                  2.73457300    5.72866600    0.94492400
 H                 -0.88890200    4.69766000    3.00431700
 C                  4.80672000    0.12110500    6.28032500
 H                  4.28758100    0.37459600    7.21163000
 H                  5.22867500   -0.87904500    6.40810600
 H                  5.63363100    0.82650400    6.16750400
 C                  7.75954100   -2.01018600   -0.91690400
 H                  7.71124700   -3.04565500   -0.57142200
 H                  7.97324100   -2.01957000   -1.98871500
 H                  8.61598900   -1.54089600   -0.41963000
 C                  0.99799400    6.65852800    2.85384200
 H                  0.04226500    7.19041000    2.83106900
 H                  1.22985800    6.46309300    3.90633100
 H                  1.76665300    7.32996600    2.46492200
 H                  0.99010000   -1.60209000   -4.02029800

129
VI-4   SCF Done:  E(RM06) =  -4385.42008030 
 Rh                 0.48863700   -0.90950900    0.30779500
 Cl                 0.67070200   -1.48507000   -2.22277500
 P                 -2.05428800   -0.55200400   -0.01977300
 O                 -2.64621800    0.22264700   -1.34032500
 O                 -2.64950400    0.38855000    1.17724200
 O                 -3.10308500   -1.82490000    0.05859600
 C                 -2.72688900   -0.58507100   -3.60166200
 H                 -1.64871700   -0.48853700   -3.65258100
 C                 -3.46629800   -1.01438500   -4.70021700
 H                 -2.94773300   -1.24300600   -5.62702400
 C                 -4.85838400   -1.15814600   -4.63245300
 C                 -5.48926200   -0.85415400   -3.42194900
 H                 -6.56758000   -0.95328100   -3.33975000
 C                 -4.76472500   -0.42160100   -2.31114300
 H                 -5.26759900   -0.18090000   -1.38227400
 C                 -3.38444400   -0.29065300   -2.41045800
 C                 -4.84671400    0.13287600    2.13604000
 H                 -4.52616400   -0.78948300    2.60565500
 C                 -6.13408500    0.62853900    2.34095300
 H                 -6.81774400    0.07203200    2.97509800
 C                 -6.55758300    1.82432900    1.75126300
 C                 -5.64265000    2.52157000    0.95164600
 H                 -5.93975500    3.45819000    0.48883100
 C                 -4.35286600    2.04234500    0.73694900
 H                 -3.65217100    2.59127700    0.11987900
 C                 -3.96581300    0.84340800    1.32907900
 C                 -2.00124200   -3.74106100   -0.97068900
 H                 -1.46698000   -3.10648000   -1.66892700
 C                 -1.83778300   -5.12721700   -1.01605500
 H                 -1.16976700   -5.54868700   -1.76126200
 C                 -2.51692900   -5.97595800   -0.13783500
 C                 -3.37181300   -5.38988200    0.80613800
 H                 -3.91522700   -6.02185700    1.50278900
 C                 -3.54025100   -4.01076500    0.87387200
 H                 -4.20315100   -3.56515100    1.60683100
 C                 -2.84885900   -3.19087400   -0.01607300
 C                  1.13504500   -3.22243500    2.21310100
 C                  0.06587700   -2.26840000    2.71458100
 C                  2.49032100   -2.55049600    1.89735300
 C                  2.49720100   -1.68564400    0.63170800
 C                 -1.03335500   -2.70736000    3.34978900
 H                 -1.80482800   -2.01884000    3.68149000
 H                 -1.19272100   -3.75822200    3.57194300
 C                  0.27519100   -0.83552800    2.39011300
 H                 -0.56081700   -0.21273300    2.70070900
 H                  1.19938900   -0.44264300    2.81089700
 C                 -7.95958800    2.34321800    1.95293100
 H                 -7.96731300    3.42330100    2.12343600
 H                 -8.58152400    2.15370200    1.07093800
 H                 -8.44579800    1.86309200    2.80499500
 C                 -2.36030400   -7.47460300   -0.21401000
 H                 -1.49275200   -7.75622800   -0.81466600
 H                 -2.24037300   -7.91678800    0.77918100
 H                 -3.24048400   -7.94283200   -0.66860300
 C                 -5.64258200   -1.64019000   -5.82784000
 H                 -6.71830500   -1.54156200   -5.66728700
 H                 -5.38407700   -1.07808900   -6.73022600
 H                 -5.43549800   -2.69494500   -6.03885900
 C                  3.63268600   -0.69197400    0.54490100
 H                  3.58376200   -0.11006400   -0.36784000
 H                  3.62013900    0.00330600    1.38764000
 S                  5.37667600   -1.35097900    0.66125700
 C                  5.61827400   -2.31844900   -0.82796100
 C                  6.48041500   -3.42027500   -0.74429600
 C                  5.04914100   -1.98745300   -2.06334100
 C                  6.77650000   -4.16995400   -1.88110300
 H                  6.91604400   -3.69448200    0.21115000
 C                  5.33244100   -2.75671400   -3.19066700
 H                  4.38684800   -1.13514700   -2.15621300
 C                  6.19997500   -3.84564100   -3.10852500
 H                  7.44890700   -5.01834700   -1.80041900
 H                  4.87534500   -2.49409200   -4.13948200
 H                  6.42132700   -4.43678100   -3.99109300
 C                  3.43057500   -3.78307600    1.86909800
 H                  3.60406200   -4.14057400    0.84925700
 H                  4.39667200   -3.57304600    2.33135000
 C                  1.55883100   -4.34932500    3.15215300
 H                  1.71085900   -3.96411500    4.17174600
 H                  0.85126100   -5.17986200    3.19601300
 O                  2.78035700   -4.84126800    2.60469000
 H                  0.77689100   -3.69435700    1.28689700
 H                  2.47742600   -2.32083400   -0.25779900
 P                  0.99396200    1.21628900    0.19413700
 O                 -0.32699500    2.06645600   -0.22139800
 O                  2.10665900    1.55153600   -0.91722500
 O                  1.62978600    2.01959300    1.46079700
 C                 -0.41809700    3.31202900   -0.86976700
 C                 -0.09061400    4.49274000   -0.21607900
 C                 -0.92357100    3.32440800   -2.16548800
 C                 -0.26382900    5.70424900   -0.88611000
 H                  0.29135100    4.47946400    0.79716500
 C                 -1.09186700    4.54310400   -2.81531800
 H                 -1.17858500    2.38924500   -2.64885100
 C                 -0.76449900    5.75415900   -2.19040100
 H                 -0.00227100    6.62616600   -0.37581800
 H                 -1.48378200    4.55018700   -3.82812400
 C                  1.10618100    2.38019300    2.70642400
 C                 -0.25145700    2.55545100    2.95047600
 C                  2.04378700    2.60757900    3.71111500
 C                 -0.66197100    2.95730800    4.22256300
 H                 -0.98668100    2.37043600    2.17879900
 C                  1.61310700    3.01242200    4.96987600
 H                  3.09788400    2.46416100    3.50218000
 C                  0.25267200    3.19616800    5.25145900
 H                 -1.72407800    3.08426700    4.40869200
 H                  2.35104300    3.18475400    5.74781700
 C                  2.91103300    2.67585300   -1.18167400
 C                  3.86096900    3.11995500   -0.27141600
 C                  2.80334600    3.24975500   -2.44376900
 C                  4.69302800    4.18098900   -0.63018300
 H                  3.95661400    2.64924000    0.69724100
 C                  3.64630300    4.30310200   -2.78357600
 H                  2.07075900    2.87039400   -3.14600400
 C                  4.60176600    4.79320000   -1.88335700
 H                  5.43405500    4.52807500    0.08352400
 H                  3.55965100    4.74792900   -3.77048300
 C                 -0.96767200    7.06802600   -2.90256400
 H                 -0.57042500    7.03605000   -3.92107000
 H                 -2.03214400    7.31430700   -2.98213800
 H                 -0.47797800    7.88924500   -2.37503500
 C                 -0.20057900    3.65547800    6.61470400
 H                 -1.27361600    3.50469600    6.75112200
 H                  0.32023800    3.11862900    7.41255200
 H                  0.00252500    4.72217600    6.76108200
 C                  5.49236400    5.95171100   -2.25719500
 H                  5.88958200    5.84118500   -3.27007100
 H                  4.94177300    6.89861500   -2.23069300
 H                  6.33749200    6.04477000   -1.57163200
 H                  2.77147100   -1.93365300    2.75849100

83
VI-5   SCF Done:  E(RM06) =  -3005.89102111 
Rh                -0.06441900   -1.34965700   -1.22034500
 Cl                -0.32539000   -0.12973600   -3.45070800
 P                 -0.84020900    0.32213600    0.12230600
 O                 -0.78393700    1.82918300   -0.47184100
 O                 -0.20701600    0.64905300    1.59381500
 O                 -2.40868300    0.11847200    0.58221900
 C                 -0.45175200    3.74822500    0.96006800
 H                  0.55871900    3.41408100    1.16139100
 C                 -0.93516900    4.93566500    1.50232000
 H                 -0.28321900    5.52810200    2.13783300
 C                 -2.23810700    5.38110900    1.24246100
 C                 -3.04490800    4.59817800    0.41095200
 H                 -4.05614900    4.92201300    0.18396300
 C                 -2.57757200    3.40597900   -0.14178300
 H                 -3.20796800    2.81357100   -0.79474000
 C                 -1.28391700    2.98955900    0.14325100
 C                  1.23300200   -0.39840700    3.18036100
 H                  2.07404200    0.06012600    2.67278100
 C                  1.42167600   -1.17294500    4.32086100
 H                  2.42999500   -1.32099400    4.69632400
 C                  0.33956700   -1.75837100    4.99205600
 C                 -0.94367200   -1.52530900    4.48840600
 H                 -1.80402100   -1.94919900    4.99755300
 C                 -1.15312700   -0.74500400    3.35060500
 H                 -2.15515500   -0.55086500    2.99145300
 C                 -0.05614100   -0.19952900    2.69234200
 C                 -3.60004200   -0.28335800   -1.50884600
 H                 -2.94644600    0.38777200   -2.05309000
 C                 -4.64577100   -0.92960500   -2.17158000
 H                 -4.78720300   -0.73984400   -3.23111500
 C                 -5.50998500   -1.80012200   -1.50285400
 C                 -5.29196400   -2.01456300   -0.13435000
 H                 -5.94707000   -2.68494400    0.41447000
 C                 -4.24969000   -1.38814300    0.54072000
 H                 -4.08595600   -1.56386400    1.59788700
 C                 -3.40372100   -0.52591200   -0.15417100
 C                  3.95101000   -2.37918000    0.35354900
 H                  4.58071400   -2.27606500   -0.53645500
 H                  4.37440200   -1.77255700    1.15640600
 C                  2.09020000   -3.40715300   -0.62863100
 C                  0.59784700   -3.44432000   -0.84688400
 C                  2.47297200   -2.09015300    0.06703200
 C                  2.77049500   -4.42621400    0.28648100
 H                  2.13220400   -4.70707500    1.13219600
 H                  3.07541400   -5.33532800   -0.23905200
 C                  1.96815800   -0.86641800   -0.69261900
 H                  1.91424700   -0.00110700   -0.03409800
 C                 -0.28547000   -2.97124900    0.17676600
 H                 -1.33961500   -3.22868300    0.10031400
 H                  0.07062500   -2.86980300    1.19451000
 C                  0.09529900   -3.48111800   -2.14380600
 H                 -0.96980900   -3.60072600   -2.32211500
 H                  0.74842800   -3.64973600   -2.99217200
 H                  1.98564000   -2.07978500    1.04458700
 O                  3.94902300   -3.75579200    0.78621500
 C                  0.56126000   -2.61041300    6.21672400
 H                  1.21888700   -2.11350400    6.93588800
 H                 -0.37974400   -2.83716100    6.72231200
 H                  1.03495100   -3.56337600    5.95701200
 C                 -6.65114600   -2.48075400   -2.21687100
 H                 -6.63632000   -3.56272200   -2.05423600
 H                 -7.61890100   -2.11716000   -1.85533300
 H                 -6.61230800   -2.30267500   -3.29346600
 C                 -2.75268100    6.66034900    1.85472100
 H                 -2.02865500    7.47373600    1.75222500
 H                 -3.68682700    6.97987300    1.38772300
 H                 -2.94546900    6.53697800    2.92614500
 C                  2.69322000   -0.49001900   -1.96854300
 H                  2.93306500   -1.35193400   -2.59190400
 H                  2.11580300    0.20064600   -2.57280700
 S                  4.33958000    0.32977300   -1.63916300
 C                  3.88659600    2.03703000   -1.30912400
 C                  3.17679700    2.80280700   -2.24237300
 C                  4.33472400    2.63472000   -0.12574100
 C                  2.90623100    4.14387600   -1.98294500
 H                  2.83970800    2.35584300   -3.17105800
 C                  4.08088000    3.98494000    0.11743800
 H                  4.88097400    2.04563100    0.60300700
 C                  3.36234500    4.74111600   -0.80660900
 H                  2.34879900    4.72652100   -2.70920100
 H                  4.43830700    4.44013100    1.03566500
 H                  3.15804200    5.78915000   -0.61360900
 H                  2.57845500   -3.44248100   -1.60716600

83
VI-6   SCF Done:  E(RM06) =  -3005.86957194
Rh                -1.08886700   -0.38881800    0.71438000
 Cl                -0.85594100    0.98392200    2.91771800
 P                  0.97925000   -0.13188800    0.08965400
 O                  1.37465900   -1.06507500   -1.18329900
 O                  2.10873000   -0.52275500    1.17558800
 O                  1.51378900    1.36028500   -0.28019600
 C                  3.04919300   -2.76973200   -1.33246800
 H                  2.38542600   -3.42760700   -0.78280900
 C                  4.28674900   -3.21236600   -1.78866500
 H                  4.59006400   -4.23464300   -1.58264200
 C                  5.14435100   -2.36649000   -2.50598200
 C                  4.71880500   -1.05779700   -2.75323200
 H                  5.36167700   -0.38054500   -3.30699900
 C                  3.48027900   -0.59651400   -2.30456200
 H                  3.16544300    0.41979100   -2.50681800
 C                  2.65813400   -1.46062500   -1.59394100
 C                  4.44968600   -0.01737700    1.35063800
 H                  4.64803600   -0.74926900    0.57702700
 C                  5.49106400    0.67030100    1.97228900
 H                  6.51282700    0.46429600    1.66755700
 C                  5.24525000    1.61279400    2.97673200
 C                  3.91500200    1.84148400    3.35020700
 H                  3.69438900    2.55931600    4.13482000
 C                  2.86067500    1.16149600    2.74463000
 H                  1.83334000    1.33000500    3.04721500
 C                  3.14315800    0.24075800    1.74346000
 C                  0.70230500    2.18407500   -2.41727300
 H                  0.94629000    1.24439900   -2.89827100
 C                  0.18505300    3.24536900   -3.16217500
 H                  0.02070800    3.10758000   -4.22650700
 C                 -0.11426800    4.47563500   -2.57013800
 C                  0.12234400    4.61785500   -1.19564800
 H                 -0.09721400    5.56334600   -0.70860900
 C                  0.63408800    3.57128800   -0.43604900
 H                  0.81531400    3.68470000    0.62646800
 C                  0.91645700    2.35798300   -1.05519900
 C                 -4.01322400   -2.59207000   -1.14610200
 H                 -4.52474500   -1.71726600   -0.72552900
 H                 -4.25754000   -2.65938400   -2.21000500
 C                 -2.50197600   -3.13635400    0.57160400
 C                 -1.09576600   -3.37116400    1.06480000
 C                 -2.50965600   -2.56397700   -0.86871800
 C                 -3.50388300   -4.27472600    0.42617600
 H                 -3.04487500   -5.18121600    0.01467700
 H                 -3.99914200   -4.53192200    1.36629600
 C                 -1.68561300   -1.28121400   -1.09742500
 H                 -0.78896400   -1.55668800   -1.64210600
 C                 -0.42543100   -4.52248300    0.91517400
 H                  0.60661700   -4.61618200    1.24130600
 H                 -0.87687900   -5.41130800    0.48552200
 C                 -0.49334700   -2.16537400    1.68995700
 H                  0.56858300   -2.27495300    1.90006700
 H                 -1.01088800   -1.90788200    2.62166400
 H                 -2.06186000   -3.34395800   -1.49771000
 O                 -4.49752100   -3.78542600   -0.49884000
 C                  6.37468600    2.37566500    3.62334600
 H                  6.52861400    3.34398700    3.13355400
 H                  6.17027700    2.57811600    4.67779400
 H                  7.31730300    1.82689100    3.56032200
 C                 -0.68472400    5.61628700   -3.37515100
 H                 -1.73007900    5.80439400   -3.10772000
 H                 -0.13709700    6.54605600   -3.19537800
 H                 -0.65059800    5.40694400   -4.44636400
 C                  6.47623200   -2.86723500   -3.00652200
 H                  7.09134900   -2.05194300   -3.39300100
 H                  7.03890100   -3.36726100   -2.21280000
 H                  6.34733400   -3.59581200   -3.81420600
 C                 -2.36284900   -0.12522700   -1.82621700
 H                 -1.74684300    0.25202600   -2.64260300
 H                 -3.35678000   -0.32833200   -2.22302900
 S                 -2.50446300    1.35703200   -0.67456600
 C                 -4.17211500    1.22319200    0.00469100
 C                 -5.27983200    1.27274200   -0.84882900
 C                 -4.35494000    1.16309900    1.38846400
 C                 -6.56573400    1.23313300   -0.31477500
 H                 -5.14327000    1.34520100   -1.92262900
 C                 -5.64748900    1.13905900    1.91430400
 H                 -3.49404200    1.14144000    2.04849500
 C                 -6.75301800    1.16730300    1.06670800
 H                 -7.42228700    1.26551300   -0.98031500
 H                 -5.78452600    1.09425300    2.98984000
 H                 -7.75656200    1.14362200    1.47836600
 H                 -2.96078200   -2.37878000    1.22436500

83
VI-TS3   SCF Done:  E(RM06) =  -3005.84228694
 Rh                 1.21792700   -0.36023400   -0.51766500
 Cl                 0.85733700    0.92148300   -2.64922700
 P                 -0.91300900   -0.12590700   -0.07852600
 O                 -1.28579600   -0.80080600    1.35394300
 O                 -1.96682800   -0.78538100   -1.09945200
 O                 -1.51939300    1.37333100   -0.02375200
 C                 -2.87903300   -2.50840400    1.88736400
 H                 -2.17274400   -3.24387800    1.51880100
 C                 -4.10722200   -2.89545500    2.42112000
 H                 -4.35208300   -3.95217100    2.46641600
 C                 -5.02505700   -1.95107000    2.89499500
 C                 -4.67485200   -0.59757400    2.81527600
 H                 -5.36787500    0.15790900    3.17318400
 C                 -3.45117500   -0.19125200    2.28793600
 H                 -3.19923100    0.86067100    2.23922800
 C                 -2.56345700   -1.15732600    1.82790900
 C                 -4.34735100   -0.68036600   -1.38929400
 H                 -4.46056100   -1.37635500   -0.56690000
 C                 -5.45769600   -0.21854900   -2.09661900
 H                 -6.44555300   -0.56385900   -1.80709800
 C                 -5.32206800    0.67294200   -3.16510400
 C                 -4.02968800    1.08542400   -3.51641600
 H                 -3.89305000    1.76964000   -4.34880100
 C                 -2.90852000    0.63292400   -2.82661200
 H                 -1.91033000    0.94566800   -3.10921200
 C                 -3.08488900   -0.24246900   -1.76187800
 C                 -0.78311300    2.54961300    1.97978500
 H                 -0.86854600    1.64987800    2.57707900
 C                 -0.40667300    3.75470200    2.57369000
 H                 -0.19335500    3.76970800    3.63813700
 C                 -0.30358100    4.93433900    1.83129100
 C                 -0.59727200    4.87574700    0.46218800
 H                 -0.53083800    5.77713800   -0.13970000
 C                 -0.97279000    3.68415800   -0.14865100
 H                 -1.19996300    3.64325100   -1.20726300
 C                 -1.05515600    2.52687300    0.61741800
 C                  4.02111800   -2.83706300    1.41865000
 H                  4.55199400   -1.92021500    1.13377200
 H                  4.17195900   -3.00850900    2.48800300
 C                  2.66266500   -3.22489700   -0.46621100
 C                  1.29419800   -3.38985100   -1.07720300
 C                  2.54858600   -2.80414600    1.01665000
 C                  3.66114500   -4.36864800   -0.34570700
 H                  3.18289800   -5.31017200   -0.05194100
 H                  4.23239500   -4.53812400   -1.26176900
 C                  1.67550100   -1.59735300    1.31024800
 H                  0.66047300   -1.86700000    1.57107700
 C                  0.59549100   -4.53436800   -1.06510600
 H                 -0.41483500   -4.57793000   -1.46192200
 H                  1.00320600   -5.46377800   -0.67964900
 C                  0.76347600   -2.12670000   -1.64471200
 H                 -0.26732200   -2.20165000   -1.98102900
 H                  1.38901200   -1.79461200   -2.48040400
 H                  2.06241900   -3.64443500    1.52863300
 O                  4.57553600   -3.95416600    0.69404300
 C                 -6.52569200    1.18934200   -3.91355800
 H                 -6.72512000    2.23781300   -3.66625400
 H                 -6.37575900    1.13979300   -4.99583400
 H                 -7.42423400    0.61791100   -3.67096200
 C                  0.12884300    6.22954000    2.47165200
 H                  1.16540000    6.47021700    2.21110000
 H                 -0.48793800    7.06815300    2.13668000
 H                  0.06797600    6.17873200    3.56092600
 C                 -6.34179500   -2.37277300    3.49744600
 H                 -7.15521700   -1.71350800    3.18303000
 H                 -6.60429300   -3.39427300    3.21391800
 H                 -6.30369200   -2.33594700    4.59187300
 C                  2.14207000   -0.43346500    1.92892100
 H                  1.46718900    0.15364600    2.53612700
 H                  3.19478000   -0.28440100    2.12696400
 S                  2.41474000    1.70199400    0.54526400
 C                  4.09702000    1.48965500   -0.02080000
 C                  5.15835100    1.79982400    0.84648200
 C                  4.39979100    1.05026500   -1.32059600
 C                  6.48096300    1.67838400    0.42301600
 H                  4.94335900    2.14328500    1.85309700
 C                  5.72388300    0.92182300   -1.73504400
 H                  3.59210700    0.82962100   -2.00968900
 C                  6.77107000    1.23530200   -0.86727200
 H                  7.28649300    1.92830000    1.10674100
 H                  5.93654300    0.58355900   -2.74468800
 H                  7.80114800    1.13732600   -1.19414200
 H                  3.17031500   -2.40797500   -0.99789900

83
VI-7   SCF Done:  E(RM06) =  -3005.85386219
Rh                -1.32995700   -0.14615200    0.40760400
 Cl                -0.78489100    1.03316700    2.49164700
 P                  0.82495500   -0.04960000   -0.01031200
 O                  1.09543200   -0.49367300   -1.54703300
 O                  1.75555200   -1.03097000    0.85402000
 O                  1.62750900    1.32667500    0.19835400
 C                  2.46895500   -2.31442800   -2.30196200
 H                  1.68836600   -3.00153400   -1.99561900
 C                  3.63621600   -2.77942800   -2.90155800
 H                  3.75611100   -3.84633700   -3.06397900
 C                  4.65316400   -1.89987300   -3.29561700
 C                  4.46352200   -0.53281400   -3.06765700
 H                  5.23513200    0.17209500   -3.36113400
 C                  3.30053900   -0.04728200   -2.47012600
 H                  3.17058700    1.01546300   -2.30752600
 C                  2.31475900   -0.94899900   -2.09303000
 C                  4.12858200   -1.27027900    1.13359800
 H                  4.17320300   -1.76731500    0.17213700
 C                  5.27297900   -1.11340300    1.91643700
 H                  6.21912000   -1.49567000    1.54587900
 C                  5.22314600   -0.47806500    3.16077500
 C                  3.98281500   -0.00131800    3.60649900
 H                  3.91343200    0.49361800    4.57075700
 C                  2.82874200   -0.15134000    2.84327900
 H                  1.87225800    0.21545200    3.19653300
 C                  2.92062700   -0.78333200    1.60891300
 C                  1.06870100    2.95378400   -1.53348700
 H                  0.91895100    2.17436700   -2.27013600
 C                  0.94360400    4.29595400   -1.89510200
 H                  0.68876100    4.53859000   -2.92204000
 C                  1.14110600    5.32447800   -0.97029700
 C                  1.47067000    4.97035800    0.34556400
 H                  1.62997800    5.74796900    1.08670100
 C                  1.59621400    3.63978100    0.72733400
 H                  1.85097600    3.36795900    1.74451100
 C                  1.39043700    2.64268400   -0.21956100
 C                 -4.00534400   -2.96831800   -1.52240000
 H                 -4.51885200   -2.00321300   -1.44202600
 H                 -4.03863800   -3.29731400   -2.56411500
 C                 -2.89149600   -3.10081400    0.55060300
 C                 -1.59926800   -3.19878300    1.31458000
 C                 -2.58901100   -2.92303300   -0.95351500
 C                 -3.92564900   -4.21648700    0.48679500
 H                 -3.46605300   -5.20822500    0.40751300
 H                 -4.60877300   -4.21407900    1.33969600
 C                 -1.64585100   -1.80113900   -1.29358700
 H                 -0.62433500   -2.12200000   -1.44429400
 C                 -0.94796500   -4.34560000    1.55681600
 H                  0.01786000   -4.34860700    2.05372400
 H                 -1.35759800   -5.31468300    1.28895200
 C                 -1.09169400   -1.87393100    1.73022100
 H                 -0.09554100   -1.90081600    2.16080500
 H                 -1.78964900   -1.42958500    2.44562000
 H                 -2.08245900   -3.84171200   -1.27081800
 O                 -4.68769000   -3.94735900   -0.71222000
 C                  6.45954700   -0.31171400    4.00869900
 H                  6.64813600    0.74232800    4.23536000
 H                  6.35652500   -0.83036600    4.96736600
 H                  7.34470400   -0.70959300    3.50825300
 C                  0.99494300    6.77331200   -1.36219700
 H                  0.13531700    7.23236000   -0.86272900
 H                  1.87724100    7.35532900   -1.07886800
 H                  0.84995100    6.88443300   -2.43877700
 C                  5.90102300   -2.41338900   -3.96910700
 H                  6.71976700   -1.69404800   -3.89777400
 H                  6.23621700   -3.35533500   -3.52731200
 H                  5.72359300   -2.60271600   -5.03367100
 C                 -1.98451000   -0.54933700   -1.74953600
 H                 -1.27624400    0.03677200   -2.31614900
 H                 -3.02023300   -0.24475700   -1.82739200
 S                 -2.24083500    2.14102100   -0.42786600
 C                 -3.96162500    1.76109300   -0.14568400
 C                 -4.90993000    1.91917100   -1.17373700
 C                 -4.42141500    1.32647600    1.11256800
 C                 -6.26094500    1.66019800   -0.94937400
 H                 -4.58016500    2.25518600   -2.15141000
 C                 -5.77148300    1.05163100    1.32760800
 H                 -3.71321500    1.22977400    1.92859600
 C                 -6.70023700    1.21873600    0.29991300
 H                 -6.97306300    1.79965300   -1.75748500
 H                 -6.09933300    0.71984800    2.30847000
 H                 -7.75197400    1.01311400    0.47079700
 H                 -3.40942300   -2.19044000    0.88096600

83
VI-8   SCF Done:  E(RM06) =  -3005.87532230 
 Rh                -1.41312600   -0.07140600   -0.73197200
 Cl                -0.52820800   -1.50011500   -2.55922700
 P                  0.88333300   -0.05320500    0.00829500
 O                  2.16787100    0.25914400   -0.93015900
 O                  1.28340300   -1.55448100    0.52664000
 O                  1.19680600    0.90340500    1.29354800
 C                  3.12066100   -0.52405500   -2.97896700
 H                  2.41154700    0.09271200   -3.51755100
 C                  4.07841100   -1.27473800   -3.65878300
 H                  4.10844400   -1.23071300   -4.74325500
 C                  4.99386700   -2.08030200   -2.97357900
 C                  4.92633100   -2.10459300   -1.57482600
 H                  5.62925200   -2.71428300   -1.01441800
 C                  3.98110300   -1.35644800   -0.87762900
 H                  3.94787200   -1.37894800    0.20411700
 C                  3.07812200   -0.57490600   -1.59213000
 C                  0.43377500   -3.78140700    0.55066300
 H                  1.13197500   -4.02058300   -0.24282100
 C                 -0.41224300   -4.74860300    1.08174700
 H                 -0.36452300   -5.76087000    0.69153600
 C                 -1.32564200   -4.44325500    2.10127100
 C                 -1.35611300   -3.13143600    2.57995200
 H                 -2.04386500   -2.86608800    3.37702700
 C                 -0.50951200   -2.14714600    2.06451800
 H                 -0.53263100   -1.14250400    2.46942400
 C                  0.37563500   -2.48198300    1.04527300
 C                  3.39198600    1.85448600    1.64082400
 H                  3.25247200    2.47962900    0.76683100
 C                  4.55364900    1.94137000    2.40591400
 H                  5.32478100    2.64745900    2.11294300
 C                  4.74371700    1.14191300    3.53903900
 C                  3.72342100    0.25115000    3.89362600
 H                  3.83854800   -0.37425700    4.77385900
 C                  2.55503800    0.14976200    3.14114800
 H                  1.76775800   -0.53689400    3.42973200
 C                  2.40319300    0.95314000    2.01685000
 C                  0.18359900    5.34673900   -0.20137600
 H                  1.11264300    5.25771500    0.37705900
 H                  0.25254100    6.23084900   -0.83834600
 C                 -0.74466700    3.18890600    0.13066100
 C                 -1.71947100    2.10171000   -0.26632300
 C                 -0.10158000    4.06082900   -0.97867300
 C                 -1.53411300    4.25603500    0.94490500
 H                 -2.58401600    4.30453100    0.63564500
 H                 -1.50117500    4.04195200    2.01748700
 C                  1.07014600    3.45611800   -1.70000100
 H                  0.89778100    2.47360000   -2.13233000
 C                 -2.03796100    1.76806900   -1.61673500
 H                 -3.06301900    1.56309400   -1.90051200
 H                 -1.41830700    2.14412100   -2.42171300
 C                 -2.34127800    1.29343800    0.71303100
 H                 -3.38141500    1.01774700    0.61861000
 H                 -1.96623800    1.33863100    1.73086600
 H                 -0.88325900    4.28559800   -1.71730100
 O                 -0.92702600    5.52317800    0.68248700
 C                 -2.25191400   -5.50096200    2.64703900
 H                 -3.03750600   -5.74737400    1.92458100
 H                 -1.71592700   -6.42898100    2.86564300
 H                 -2.74141200   -5.16971300    3.56535100
 C                  6.01875700    1.21988200    4.34085500
 H                  6.74867900    0.48082900    3.99145700
 H                  6.48726300    2.20308700    4.25449700
 H                  5.83998700    1.02004200    5.40027400
 C                  6.01417800   -2.91119500   -3.71132400
 H                  7.00950900   -2.81038800   -3.26893500
 H                  5.75604100   -3.97539500   -3.67911000
 H                  6.08177400   -2.62185900   -4.76225300
 C                  2.26512200    4.01939800   -1.87402900
 H                  3.04611100    3.50732900   -2.42809500
 H                  2.51881200    5.00195600   -1.48699200
 S                 -3.50737800   -1.02225500   -1.40967000
 C                 -4.92882600   -0.44396800   -0.49023700
 C                 -5.19822100   -0.92604000    0.80170500
 C                 -5.84154100    0.44465200   -1.08107000
 C                 -6.34436700   -0.52453200    1.48322800
 H                 -4.50628200   -1.62066900    1.26531100
 C                 -6.98582700    0.84738600   -0.39385000
 H                 -5.65689100    0.81214900   -2.08478000
 C                 -7.24080600    0.36569000    0.88966900
 H                 -6.53970800   -0.91028000    2.47898500
 H                 -7.68088300    1.53486200   -0.86570800
 H                 -8.13381600    0.67672000    1.42202200
 H                  0.03714700    2.78398000    0.77230100

83
VI-TS4   SCF Done:  E(RM06) =  -3005.85973501    
 Rh                -1.33408800    0.20718900   -0.70689800
 Cl                -0.63785800   -0.89724600   -2.84253700
 P                  0.82969300   -0.19310100   -0.01194900
 O                  2.09224900    0.19105700   -0.95013200
 O                  1.19435400   -1.76338300    0.28404800
 O                  1.21185600    0.58385700    1.37443200
 C                  3.03266300   -0.41601400   -3.05879300
 H                  2.30424400    0.22807500   -3.53534800
 C                  3.99204300   -1.09750400   -3.80550300
 H                  4.00849900   -0.96910100   -4.88360300
 C                  4.92535900   -1.94212800   -3.19538000
 C                  4.86887500   -2.08411600   -1.80317300
 H                  5.58033200   -2.73351000   -1.30113900
 C                  3.92142600   -1.40664100   -1.03954600
 H                  3.89456300   -1.52153800    0.03656800
 C                  3.00480900   -0.57829000   -1.67995900
 C                 -0.61772200   -3.34110200   -0.02355200
 H                 -0.69682500   -3.04597000   -1.06255400
 C                 -1.42661600   -4.34663200    0.49972100
 H                 -2.14747100   -4.83170700   -0.15203800
 C                 -1.32073500   -4.75065300    1.83733300
 C                 -0.36941200   -4.11299700    2.63970100
 H                 -0.25521300   -4.41171600    3.67733800
 C                  0.44708000   -3.10134900    2.13392000
 H                  1.19401500   -2.62678700    2.75866100
 C                  0.31118600   -2.71826400    0.80567800
 C                  3.46824700    1.46364300    1.52564300
 H                  3.34158600    1.97866300    0.58189600
 C                  4.65279100    1.59010600    2.25177000
 H                  5.44803100    2.21165800    1.85170900
 C                  4.83251800    0.94378700    3.47856300
 C                  3.77872400    0.15982900    3.96705100
 H                  3.88476000   -0.34722400    4.92172600
 C                  2.59082500    0.01894000    3.25536200
 H                  1.77442300   -0.57593200    3.64752500
 C                  2.44725000    0.66830800    2.03265900
 C                  0.39008600    5.21567000    0.15333400
 H                  1.45036300    5.00623000    0.34029700
 H                  0.31028400    6.18191600   -0.35090500
 C                 -0.63486600    3.10946900    0.52335100
 C                 -1.71116700    2.06475400    0.31318600
 C                 -0.26996200    4.07747300   -0.62993200
 C                 -1.08922100    4.11685300    1.60228700
 H                 -2.15356600    4.36152700    1.48640800
 H                 -0.92783900    3.74126900    2.61617300
 C                  0.52838600    3.48097300   -1.75386900
 H                  0.09710100    2.58602400   -2.19844900
 C                 -2.71727900    2.20917500   -0.69663200
 H                 -3.75244500    2.12361000   -0.40307200
 H                 -2.53847700    2.83025500   -1.56480900
 C                 -1.91645700    0.98566100    1.21771900
 H                 -2.92024800    0.62188000    1.40588900
 H                 -1.21602400    0.84227100    2.03124800
 H                 -1.20648000    4.46850200   -1.04972400
 O                 -0.30269200    5.29620000    1.40920500
 C                 -2.20799800   -5.84039700    2.38563700
 H                 -3.25373800   -5.51774400    2.42834100
 H                 -2.17636400   -6.73494200    1.75645700
 H                 -1.90924900   -6.12940500    3.39550500
 C                  6.11341200    1.08573500    4.26246000
 H                  6.59702700    0.11543800    4.41455700
 H                  6.82551700    1.73621200    3.75057000
 H                  5.92808000    1.50842400    5.25507700
 C                  5.97535300   -2.66391900   -4.00327900
 H                  6.96370900   -2.21196700   -3.86352300
 H                  6.05913700   -3.71323000   -3.70632000
 H                  5.74929800   -2.63351400   -5.07136900
 C                  1.66897300    3.95441800   -2.25363700
 H                  2.16313000    3.45625000   -3.08230000
 H                  2.15515000    4.84822900   -1.87355600
 S                 -3.54882700    0.03157100   -1.72369000
 C                 -4.90945300   -0.08926600   -0.57513300
 C                 -4.89917100   -1.03147100    0.46585200
 C                 -6.05419200    0.69928500   -0.77152600
 C                 -6.00810000   -1.17270600    1.29566000
 H                 -4.02500100   -1.65495500    0.61497000
 C                 -7.16413700    0.54707500    0.05776000
 H                 -6.07725500    1.42291600   -1.57949000
 C                 -7.14327400   -0.38552200    1.09406200
 H                 -5.98871100   -1.90509500    2.09640100
 H                 -8.04541700    1.15833200   -0.10806200
 H                 -8.00798400   -0.50226500    1.73901000
 H                  0.27481800    2.62501800    0.87858200

83
VI-9   SCF Done:  E(RM06) =  -3005.90568845 
 Rh                 1.23932800    0.23651700    0.56398300
 Cl                 0.90358600   -1.40178000    2.36154400
 P                 -0.86687700   -0.09823600   -0.10692700
 O                 -2.10642200    0.33093700    0.86220000
 O                 -1.34859300   -1.62930600   -0.44593800
 O                 -1.28029100    0.74470100   -1.44588200
 C                 -2.68721600   -0.23743000    3.11843100
 H                 -1.88560700    0.40149800    3.46839000
 C                 -3.52156400   -0.89525000    4.01750400
 H                 -3.36078100   -0.75714100    5.08281500
 C                 -4.55702800   -1.72914300    3.57605500
 C                 -4.72905400   -1.88437800    2.19680900
 H                 -5.52355500   -2.52413800    1.82423500
 C                 -3.90470200   -1.23051300    1.28116100
 H                 -4.05299900   -1.35491400    0.21565800
 C                 -2.88517900   -0.41114100    1.75211400
 C                 -0.71208600   -3.91098300   -0.25606000
 H                 -1.40831900   -3.99824800    0.57005000
 C                  0.02427600   -5.00562700   -0.69400300
 H                 -0.11089100   -5.96307200   -0.19908100
 C                  0.93859900   -4.89626100   -1.75181300
 C                  1.08364000   -3.64794800   -2.36190600
 H                  1.77944000   -3.53110700   -3.18731600
 C                  0.34623500   -2.53887600   -1.94061900
 H                  0.46680800   -1.58366800   -2.43778200
 C                 -0.54355700   -2.67858500   -0.88181500
 C                 -3.46699200    1.73478000   -1.69671000
 H                 -3.23491000    2.43059200   -0.89930100
 C                 -4.68514600    1.79711800   -2.36927700
 H                 -5.40606900    2.55735300   -2.08351500
 C                 -4.99430500    0.90575000   -3.40427400
 C                 -4.03652600   -0.05301100   -3.75293100
 H                 -4.24470600   -0.75057200   -4.55872900
 C                 -2.81215500   -0.13052000   -3.09068500
 H                 -2.07386600   -0.87045800   -3.37746700
 C                 -2.53894000    0.76553800   -2.06349100
 C                  0.07912300    5.40360600    0.06086700
 H                 -0.97426700    5.29373100   -0.22966300
 H                  0.17558100    6.29176800    0.68939100
 C                  0.91281600    3.26361300   -0.52745300
 C                  1.87689500    2.09771900   -0.41200100
 C                  0.59762000    4.12736800    0.72457500
 C                  1.44764700    4.33606100   -1.50628700
 H                  2.54076300    4.41380300   -1.46478500
 H                  1.15994000    4.11601500   -2.53929300
 C                 -0.29936800    3.48206000    1.74040700
 H                  0.03711500    2.50671000    2.08910700
 C                  3.20696400    2.33963800    0.28786800
 H                  4.04881100    2.44349000   -0.39711900
 H                  3.19794800    3.19741000    0.95587400
 C                  1.83097900    1.03332100   -1.33062100
 H                  2.73872600    0.50696700   -1.61242100
 H                  1.04479400    1.01308400   -2.07539200
 H                  1.54515700    4.37520300    1.22043400
 O                  0.88883700    5.59458300   -1.10571900
 C                  1.73200000   -6.09540300   -2.20865700
 H                  2.33140000   -6.51036600   -1.39207600
 H                  1.07585500   -6.89788700   -2.56122900
 H                  2.41159600   -5.83925100   -3.02426600
 C                 -6.32827300    0.96528000   -4.10576600
 H                 -7.08830500    0.39811400   -3.55640100
 H                 -6.69211000    1.99250500   -4.18961500
 H                 -6.27190700    0.54218700   -5.11147600
 C                 -5.46806100   -2.41622800    4.56301600
 H                 -6.18086300   -1.70972400    5.00295700
 H                 -6.04648600   -3.21171400    4.08812800
 H                 -4.90347800   -2.85663900    5.38961400
 C                 -1.42198400    3.99192000    2.24551100
 H                 -1.99719700    3.44945000    2.98970900
 H                 -1.81526600    4.96089400    1.95100200
 S                  3.49833500    0.84902300    1.36971900
 C                  4.76674200   -0.09032200    0.49069200
 C                  4.49116900   -1.37817500    0.02763400
 C                  6.04927000    0.45129400    0.36175500
 C                  5.50456900   -2.12036400   -0.57876500
 H                  3.49518000   -1.79157800    0.13450400
 C                  7.04980700   -0.29315100   -0.25897400
 H                  6.26902000    1.44323800    0.74218900
 C                  6.78047900   -1.57961600   -0.72709300
 H                  5.28970100   -3.12128600   -0.93795700
 H                  8.04340200    0.12963500   -0.36499200
 H                  7.56476000   -2.15926900   -1.20246400
 H                 -0.03375400    2.88339800   -0.91728800

129
VII-1   SCF Done:  E(RM06) =  -4385.38900105
 Rh                 0.04418200   -1.39491900   -1.31342200
 Cl                -0.29710000   -3.15354600    0.36901200
 P                 -1.96565600   -0.33846300   -0.12121900
 O                 -2.89456200    0.68433800   -1.03415800
 O                 -1.59877200    0.51745300    1.22758800
 O                 -3.10094300   -1.32017100    0.56513500
 C                 -3.92828000    2.82100400   -1.15849000
 H                 -3.03057800    3.18569500   -1.64469700
 C                 -5.01708900    3.66656300   -0.95191500
 H                 -4.95102700    4.69926800   -1.28108800
 C                 -6.18568800    3.20943000   -0.33534900
 C                 -6.23014000    1.86695400    0.06061500
 H                 -7.12732200    1.47774700    0.53354500
 C                 -5.15425900    1.00617500   -0.14086800
 H                 -5.22419100   -0.02752000    0.16804700
 C                 -3.99621100    1.49461100   -0.74366200
 C                 -2.71958100   -0.03044600    3.30827900
 H                 -2.44343200   -1.06960900    3.18592200
 C                 -3.41555800    0.39591400    4.43599400
 H                 -3.68634800   -0.33451900    5.19316600
 C                 -3.76520500    1.74097200    4.61719000
 C                 -3.38846500    2.65237300    3.62649200
 H                 -3.63790400    3.70308500    3.74028000
 C                 -2.69455400    2.24222600    2.48813900
 H                 -2.40764300    2.95891400    1.72766100
 C                 -2.37239700    0.90001800    2.33189000
 C                 -4.09270200   -2.45192500   -1.36629900
 H                 -3.69615100   -1.72772600   -2.06767300
 C                 -4.86920300   -3.51543000   -1.83389500
 H                 -5.07179000   -3.58108700   -2.89896900
 C                 -5.39188800   -4.48185100   -0.97235700
 C                 -5.10717600   -4.35668100    0.39519900
 H                 -5.49690300   -5.09155500    1.09405900
 C                 -4.33026800   -3.31187500    0.88017500
 H                 -4.10964300   -3.22521200    1.93804800
 C                 -3.82043000   -2.36174900   -0.00531800
 C                 -0.65808600   -2.90985500   -2.73993800
 C                  0.74807000   -2.96677600   -2.58207100
 C                  0.01602700   -0.28081300   -3.29661600
 C                  0.68090400    0.56296600   -2.42518100
 C                  1.92172100   -3.08425400   -3.48642400
 H                  2.71691600   -2.34891100   -3.41862900
 H                  1.76985900   -3.48959800   -4.48401600
 C                  1.74667300   -4.01507600   -2.28289300
 H                  2.42583000   -3.87434300   -1.45004100
 H                  1.46951500   -5.05065600   -2.46377900
 C                 -4.52365000    2.18132200    5.84487200
 H                 -4.66099100    3.26461200    5.86330200
 H                 -5.51597500    1.72015100    5.88648300
 H                 -4.00042200    1.89467000    6.76253700
 C                 -6.23509700   -5.62432200   -1.48280100
 H                 -5.78886400   -6.59261000   -1.23375300
 H                 -7.23648000   -5.61219200   -1.03992600
 H                 -6.35168700   -5.58149600   -2.56786700
 C                 -7.36342500    4.12262700   -0.10088000
 H                 -8.28240100    3.70696100   -0.52567700
 H                 -7.54556500    4.27092600    0.96879900
 H                 -7.20294400    5.10560600   -0.54890000
 C                  0.15130300    1.85029300   -1.86285600
 H                 -0.92355000    1.84129300   -1.71975700
 H                  0.64837700    2.09276400   -0.92642700
 S                  0.58399000    3.17257000   -3.09548500
 C                  0.55081300    4.68792100   -2.14274800
 C                 -0.09571200    4.82336000   -0.90939600
 C                  1.18697200    5.80084700   -2.71205100
 C                 -0.09785900    6.05657500   -0.25601300
 H                 -0.60151100    3.98213100   -0.45182400
 C                  1.16551800    7.02936200   -2.05879300
 H                  1.70102600    5.70600700   -3.66345800
 C                  0.52605200    7.16399700   -0.82552700
 H                 -0.59932400    6.14612400    0.70241400
 H                  1.66051100    7.88178500   -2.51311500
 H                  0.51732500    8.12090800   -0.31460100
 C                 -1.36018200   -0.10241100   -3.87404700
 H                 -1.95053200    0.63761200   -3.33858200
 H                 -1.22288800    0.25017800   -4.90938600
 C                 -1.36295500   -2.49428200   -4.01988500
 H                 -0.66009400   -2.40375000   -4.85744900
 H                 -2.08564900   -3.26861200   -4.28710900
 O                 -2.14128600   -1.29853300   -3.90155400
 H                  0.66518500   -0.91105600   -3.88847300
 H                 -1.24401700   -3.57156200   -2.11027100
 P                  2.06888500   -0.78207300   -0.01401500
 O                  2.26875400    0.79118900    0.45401600
 O                  3.32844600   -1.07315700   -1.02122200
 O                  2.64107200   -1.63382600    1.27455400
 C                  3.41648800    1.51342900    0.80495500
 C                  4.18927400    1.18346600    1.91425400
 C                  3.72591300    2.63381600    0.03861500
 C                  5.28731600    1.97874000    2.23870000
 H                  3.94684900    0.32115800    2.52119800
 C                  4.82326100    3.41950000    0.38108800
 H                  3.11282100    2.88407400   -0.81968000
 C                  5.62612900    3.10719800    1.48456400
 H                  5.88922200    1.71038900    3.10192100
 H                  5.05619900    4.29058100   -0.22430000
 C                  2.13187800   -1.76928500    2.55997600
 C                  1.31648600   -0.82162700    3.16896600
 C                  2.54421500   -2.90015200    3.26413200
 C                  0.90806600   -1.02335100    4.48933700
 H                  1.00098700    0.06629700    2.63626200
 C                  2.13008900   -3.08062900    4.57802800
 H                  3.18270100   -3.62728700    2.77535900
 C                  1.30202900   -2.14740800    5.21795700
 H                  0.27055100   -0.27834300    4.95505700
 H                  2.45704200   -3.96592500    5.11612400
 C                  4.69317900   -1.30626800   -0.80727800
 C                  5.13306500   -2.50709400   -0.26180700
 C                  5.60489800   -0.36073700   -1.26635400
 C                  6.50301400   -2.74389800   -0.15459500
 H                  4.41684700   -3.24755500    0.07008300
 C                  6.96890900   -0.61632500   -1.15614800
 H                  5.24649400    0.56205600   -1.70710000
 C                  7.44466000   -1.80764600   -0.59396600
 H                  6.84082800   -3.68318700    0.27316500
 H                  7.67425300    0.12622100   -1.51780300
 C                  6.79623800    3.97889200    1.86750700
 H                  7.25427000    4.44412500    0.99110800
 H                  6.48332300    4.78877100    2.53638700
 H                  7.56749000    3.40792300    2.38996900
 C                  0.84920700   -2.36478500    6.64071000
 H                  0.33744300   -1.48475000    7.03615400
 H                  0.15618000   -3.21003100    6.71296100
 H                  1.69287600   -2.58720800    7.30122400
 C                  8.92546700   -2.06078900   -0.45558000
 H                  9.13670700   -3.11911000   -0.28669500
 H                  9.47188800   -1.74535200   -1.34874700
 H                  9.34498900   -1.50420100    0.39000400
 H                  1.76322400    0.50028900   -2.44300700
 
129
VII-TS1   SCF Done:  E(RM06) =  -4385.35707771
 Rh                -0.00571400    0.52478500   -1.66260200
 Cl                 0.46972100    3.03227900   -1.34068900
 P                  1.50792400    0.30274100    0.37126200
 O                  1.12188800   -0.95109000    1.35188800
 O                  1.43544600    1.53454000    1.45076300
 O                  3.14352700    0.05052600    0.27273700
 C                  1.04113100   -0.68831600    3.74896800
 H                  0.21465900    0.00322800    3.63945200
 C                  1.51791400   -1.03686500    5.00916400
 H                  1.04995000   -0.60196200    5.88775500
 C                  2.58320200   -1.93410500    5.16564600
 C                  3.15365800   -2.48046100    4.01180400
 H                  3.97497100   -3.18513900    4.10159900
 C                  2.68940300   -2.14172100    2.74029300
 H                  3.13217000   -2.57920500    1.85354600
 C                  1.63768300   -1.24120700    2.61801100
 C                  2.16207900    3.77522300    1.81401600
 H                  1.28373400    4.10738200    1.27540600
 C                  3.06181700    4.68409300    2.36196600
 H                  2.86702900    5.74746900    2.25397100
 C                  4.21113700    4.25679800    3.04028800
 C                  4.42515800    2.88039700    3.15505800
 H                  5.30578100    2.51620000    3.67607900
 C                  3.52973300    1.95308500    2.62021600
 H                  3.71023000    0.89206300    2.72975700
 C                  2.40169400    2.40876200    1.94470200
 C                  4.98042200   -0.60791900   -1.07645600
 H                  5.00540300   -1.54035800   -0.52331200
 C                  5.91196200   -0.34401200   -2.07704100
 H                  6.66793200   -1.09036700   -2.30303000
 C                  5.89145800    0.85920400   -2.79340400
 C                  4.91037800    1.79863900   -2.46111200
 H                  4.87383000    2.74597700   -2.99095900
 C                  3.97454700    1.55727300   -1.45563700
 H                  3.22934300    2.30605200   -1.21195100
 C                  4.00960800    0.34458600   -0.77343800
 C                  0.68256100    0.93111100   -3.84261400
 C                 -0.71940100    1.14440900   -3.54456000
 C                  0.60154300   -1.13910300   -3.36835600
 C                 -0.01835400   -1.57359700   -2.14138700
 C                 -1.91688500    0.82495600   -4.37344200
 H                 -2.74333600    0.28953200   -3.91858600
 H                 -1.77211100    0.60641700   -5.42853800
 C                 -1.65089800    2.24808200   -3.88402300
 H                 -2.29582800    2.63926800   -3.10650400
 H                 -1.31914500    2.99101300   -4.60437800
 C                  5.17085800    5.25500700    3.63961300
 H                  6.11110500    4.78152700    3.93084900
 H                  5.40291800    6.05971800    2.93594600
 H                  4.74866400    5.72568200    4.53457000
 C                  6.87650700    1.12153700   -3.90537200
 H                  6.48127200    0.78150100   -4.86947200
 H                  7.09571100    2.18756000   -4.00467900
 H                  7.82014200    0.59594700   -3.73911700
 C                  3.08894100   -2.29515500    6.54055100
 H                  3.90934500   -3.01407900    6.48931100
 H                  3.45280800   -1.41178700    7.07520100
 H                  2.29669900   -2.73491900    7.15486000
 C                  0.70130300   -2.50640700   -1.20459500
 H                  1.75667300   -2.26526700   -1.09472000
 H                  0.23738900   -2.52495200   -0.22329100
 S                  0.60858200   -4.24994200   -1.89158500
 C                  1.55321700   -5.13626400   -0.64191800
 C                  2.91092300   -5.40492400   -0.85055700
 C                  0.93296000   -5.58445100    0.53016600
 C                  3.64015500   -6.10943000    0.10698100
 H                  3.39325900   -5.06636600   -1.76102400
 C                  1.66743400   -6.28311500    1.48699400
 H                 -0.12187000   -5.38928900    0.69038000
 C                  3.02090300   -6.54737000    1.27719100
 H                  4.69171400   -6.31660300   -0.06403500
 H                  1.17938100   -6.62547400    2.39380400
 H                  3.58943700   -7.09588300    2.02115900
 C                  1.98564300   -1.44291700   -3.85621500
 H                  2.73007500   -1.48448700   -3.06008100
 H                  1.96472000   -2.41993700   -4.35870900
 C                  1.31901500    0.42973700   -5.12692700
 H                  0.58966400   -0.04789700   -5.79260000
 H                  1.77032800    1.26921300   -5.66081800
 O                  2.39413900   -0.45273100   -4.81170700
 H                 -0.12271400   -1.14413800   -4.17306000
 H                  1.35076500    1.65411300   -3.37986400
 P                 -2.03002800    0.41610200   -0.58470400
 O                 -2.01248200   -0.10613800    0.97065000
 O                 -3.00380000   -0.62479700   -1.37809500
 O                 -3.06408600    1.70060800   -0.55860500
 C                 -3.01737900   -0.62266500    1.79740000
 C                 -4.16191800    0.09943500    2.12113500
 C                 -2.79241200   -1.87845200    2.35344500
 C                 -5.09142700   -0.45996200    2.99659600
 H                 -4.33570600    1.08105700    1.70018600
 C                 -3.72973600   -2.41837900    3.23002400
 H                 -1.89047500   -2.42218700    2.09713300
 C                 -4.89707600   -1.72261600    3.56683600
 H                 -5.98638400    0.10555400    3.23880500
 H                 -3.54734900   -3.40008900    3.65727800
 C                 -2.96433200    2.92570800    0.09412900
 C                 -2.21658700    3.12678300    1.24898900
 C                 -3.72217800    3.96534900   -0.44347800
 C                 -2.22803300    4.38388900    1.85598200
 H                 -1.62197500    2.32825700    1.67292200
 C                 -3.72274400    5.20903600    0.17752000
 H                 -4.30425800    3.79173300   -1.34153600
 C                 -2.97522600    5.44493100    1.33944200
 H                 -1.63601700    4.53198300    2.75408700
 H                 -4.31605500    6.01142400   -0.25176600
 C                 -4.37207000   -0.91691700   -1.29917000
 C                 -5.32754800   -0.01592700   -1.75550300
 C                 -4.74253600   -2.18552300   -0.86407300
 C                 -6.67113200   -0.39030900   -1.74604300
 H                 -5.02881500    0.95988800   -2.11492700
 C                 -6.08760900   -2.54291600   -0.86669400
 H                 -3.98228100   -2.88220400   -0.53049100
 C                 -7.07775100   -1.65210200   -1.30048200
 H                 -7.41421200    0.31663700   -2.10315400
 H                 -6.36921300   -3.53530100   -0.52694000
 C                 -5.89591900   -2.30146500    4.53780200
 H                 -5.88962400   -3.39397400    4.51570600
 H                 -5.66985400   -1.99718100    5.56619100
 H                 -6.91167900   -1.96419900    4.31745500
 C                 -2.97692400    6.80366800    1.99526200
 H                 -2.42810200    6.79345200    2.93944600
 H                 -2.51179100    7.55703900    1.35058000
 H                 -3.99505400    7.14720300    2.20350400
 C                 -8.53531900   -2.03961400   -1.27111800
 H                 -9.12932200   -1.41633700   -1.94341700
 H                 -8.67928200   -3.08372600   -1.56173800
 H                 -8.95443500   -1.92594700   -0.26496800
 H                 -1.06244400   -1.84486400   -2.26995900
 
129
VII-2   SCF Done:  E(RM06) =  -4385.40681036
 Rh                -0.11010100   -0.84836100   -1.30955300
 Cl                -0.13551200    0.87833300   -3.25082800
 P                  1.28092400    0.98459900   -0.09463100
 O                  1.52861900    0.58197700    1.47516800
 O                  0.65550100    2.48919700    0.03095600
 O                  2.77931000    1.43489900   -0.62639700
 C                  1.14377800    2.07404400    3.32566400
 H                  0.08410800    2.06145000    3.10105900
 C                  1.63445100    2.78769200    4.41543200
 H                  0.93760300    3.33867400    5.04063300
 C                  3.00186500    2.80502900    4.72211500
 C                  3.86518700    2.07168000    3.90234700
 H                  4.92884500    2.05727700    4.12037700
 C                  3.38999300    1.34939700    2.80730500
 H                  4.06605700    0.76977300    2.19086800
 C                  2.03019100    1.36070100    2.52248900
 C                  1.26349300    4.04462500   -1.72448500
 H                  0.95031300    3.31948500   -2.46687800
 C                  1.73003900    5.30224200   -2.09519300
 H                  1.78694800    5.55099700   -3.15118300
 C                  2.12059000    6.25021500   -1.13936900
 C                  2.02884800    5.89401300    0.20918000
 H                  2.32254700    6.60700800    0.97388800
 C                  1.56936800    4.63556000    0.59988500
 H                  1.50443900    4.36854400    1.64793200
 C                  1.19130200    3.71985800   -0.37309900
 C                  4.96514700    0.47891000   -0.75403800
 H                  5.18260200    0.90915100    0.21630900
 C                  5.93669700   -0.22887800   -1.45501100
 H                  6.91863500   -0.35729100   -1.00909200
 C                  5.67385400   -0.77452000   -2.71882000
 C                  4.40244100   -0.57338900   -3.26382300
 H                  4.17348900   -0.96542200   -4.25038500
 C                  3.41725600    0.14088800   -2.57979300
 H                  2.44666100    0.31675200   -3.02973200
 C                  3.70336300    0.65233100   -1.31859900
 C                 -0.48659300   -3.68363400   -1.81670000
 C                 -0.99334300   -2.39090100   -2.43648200
 C                 -0.48839000   -3.59430900   -0.28914600
 C                  0.30219000   -2.36417600    0.15818000
 C                 -2.30182400   -2.31846800   -3.17212500
 H                 -2.85451600   -1.38644000   -3.14907000
 H                 -2.93227100   -3.20085500   -3.22135600
 C                 -0.99934500   -2.29808400   -3.94511500
 H                 -0.72409900   -1.36870400   -4.42514700
 H                 -0.70757700   -3.19588800   -4.48613500
 C                  2.61224700    7.61286500   -1.56151600
 H                  2.96399500    8.19378500   -0.70619000
 H                  3.43697900    7.53663700   -2.27681900
 H                  1.81911800    8.18885900   -2.05015100
 C                  6.73311200   -1.55314900   -3.45864700
 H                  6.94209500   -2.50741700   -2.96310900
 H                  6.42521200   -1.77334400   -4.48301000
 H                  7.67775600   -1.00287900   -3.50235900
 C                  3.51691200    3.59617700    5.89891000
 H                  4.57247300    3.39072300    6.08877700
 H                  3.41544100    4.67329600    5.72789900
 H                  2.95973600    3.36452500    6.81162200
 C                  1.81433700   -2.53317100    0.15750900
 H                  2.15920500   -3.15641900   -0.66788100
 H                  2.34916600   -1.58798300    0.11760300
 S                  2.36362800   -3.33188900    1.76171200
 C                  4.13792000   -3.48573300    1.52226700
 C                  4.67113600   -4.25779400    0.48201200
 C                  5.00392600   -2.87201700    2.43474700
 C                  6.05078900   -4.39895100    0.35137200
 H                  4.01082200   -4.75538300   -0.21989600
 C                  6.38408900   -3.03505900    2.31181200
 H                  4.59863700   -2.26849800    3.23954000
 C                  6.91157700   -3.79292800    1.26805800
 H                  6.45301200   -4.99777900   -0.45962900
 H                  7.04528300   -2.56006100    3.02965200
 H                  7.98536100   -3.91441400    1.16965800
 C                 -0.09452000   -5.02999600    0.07178900
 H                  0.98448100   -5.20158200    0.00793500
 H                 -0.43657800   -5.34542600    1.06129500
 C                 -1.18843200   -5.02784300   -2.02685700
 H                 -2.27941000   -4.92672600   -1.99487200
 H                 -0.91028300   -5.53501600   -2.95504100
 O                 -0.76010800   -5.84822700   -0.91768400
 H                 -1.52273500   -3.46022700    0.02919300
 H                  0.55655900   -3.81479900   -2.13828800
 P                 -2.02967700   -0.42983800   -0.35094100
 O                 -1.79127700    0.40539100    1.02587200
 O                 -2.90684900   -1.71015700    0.07574600
 O                 -3.17095500    0.38425600   -1.16654200
 C                 -2.63551400    0.52253500    2.14386600
 C                 -3.82722600    1.23674800    2.08453700
 C                 -2.20110100   -0.04529600    3.33595100
 C                 -4.59352300    1.36745300    3.24108300
 H                 -4.15985100    1.68425700    1.15647900
 C                 -2.97954400    0.09922200    4.48232800
 H                 -1.26599300   -0.59239800    3.36216700
 C                 -4.18773900    0.80565000    4.45716500
 H                 -5.52619500    1.92124500    3.19109800
 H                 -2.63760000   -0.34830700    5.41062500
 C                 -3.26045000    1.68040500   -1.68161700
 C                 -2.62755300    2.77664300   -1.11119800
 C                 -4.10451600    1.83558200   -2.77814200
 C                 -2.84916800    4.04198800   -1.65764900
 H                 -1.95975600    2.66070800   -0.26807600
 C                 -4.31258900    3.10437500   -3.30594800
 H                 -4.58977900    0.96719000   -3.20844500
 C                 -3.69058200    4.23348200   -2.75598500
 H                 -2.34751100    4.89510500   -1.21177600
 H                 -4.97101400    3.21655600   -4.16251700
 C                 -4.27760600   -1.93072700    0.29186200
 C                 -5.19666000   -1.83648200   -0.74479000
 C                 -4.66478400   -2.36784000    1.55397500
 C                 -6.52987300   -2.16359700   -0.49634800
 H                 -4.88074300   -1.52105500   -1.72984300
 C                 -5.99832500   -2.69544400    1.77988300
 H                 -3.92876600   -2.45238500    2.34452200
 C                 -6.95663700   -2.59540300    0.76310900
 H                 -7.24676000   -2.08801600   -1.30844700
 H                 -6.29541300   -3.03821500    2.76664200
 C                 -5.01355800    0.98302100    5.70681400
 H                 -4.81891500    0.18988200    6.43234500
 H                 -4.78594700    1.93596800    6.19781700
 H                 -6.08337300    0.98378000    5.48346600
 C                 -3.92105400    5.60368100   -3.34329600
 H                 -3.41264500    6.37745900   -2.76432400
 H                 -3.55157100    5.66218500   -4.37239800
 H                 -4.98665300    5.85252100   -3.37257200
 C                 -8.40273900   -2.93289300    1.02821900
 H                 -8.96167300   -3.05849300    0.09839400
 H                 -8.49901800   -3.85559400    1.60732800
 H                 -8.89540400   -2.14102200    1.60326700
 H                 -0.02543000   -1.99902200    1.13297600

83
VII-3   SCF Done:  E(RM06) =  -3005.85699533   
Rh                 0.52425700   -0.46704300   -1.56620200
 Cl                -0.32755500    1.14098900   -3.46495200
 P                 -1.03956900   -0.12341900   -0.08884900
 O                 -1.01480300   -1.15193000    1.16358500
 O                 -2.58578300   -0.24765300   -0.55950400
 O                 -1.07352700    1.35440900    0.59726700
 C                 -2.91893500   -2.32020400    2.05326000
 H                 -2.91098900   -2.96231500    1.17998200
 C                 -3.84647900   -2.50955900    3.07338600
 H                 -4.56994500   -3.31471200    2.98462100
 C                 -3.86407000   -1.68411700    4.20578800
 C                 -2.91673700   -0.65816300    4.28514100
 H                 -2.90587600   -0.00406200    5.15161600
 C                 -1.97763300   -0.45428600    3.27360400
 H                 -1.24556100    0.34064100    3.35124100
 C                 -1.99236600   -1.28903900    2.16394200
 C                 -3.76847900    1.26881700   -2.01244900
 H                 -3.11704600    0.97725300   -2.82743400
 C                 -4.80118200    2.18242800   -2.20547700
 H                 -4.95881300    2.59553000   -3.19759900
 C                 -5.63587900    2.57603400   -1.15099500
 C                 -5.40137500    2.02414100    0.11242900
 H                 -6.03283300    2.30948600    0.94835500
 C                 -4.37084400    1.10889300    0.32616000
 H                 -4.19957800    0.68235100    1.30744800
 C                 -3.56464200    0.74151000   -0.74243700
 C                  1.12091500    2.14446600    1.27139000
 H                  1.31436500    1.21648800    1.79778100
 C                  2.05998400    3.17735900    1.29068000
 H                  2.98965500    3.02985900    1.83045700
 C                  1.82265600    4.39138200    0.63983000
 C                  0.60694900    4.54590700   -0.04110500
 H                  0.39494800    5.47834900   -0.55593900
 C                 -0.33871400    3.52676600   -0.07546000
 H                 -1.27594700    3.64958100   -0.60542900
 C                 -0.07016200    2.32956800    0.58092900
 C                  2.22741400   -4.07395400    0.21569300
 H                  3.24472800   -3.96185000   -0.17823500
 H                  2.29073300   -4.25737700    1.29146500
 C                  0.89058100   -3.31027100   -1.56825100
 C                  1.31679500   -2.90212000   -0.15701100
 C                  0.61982600   -4.80248400   -1.36506600
 H                 -0.37815000   -4.98238900   -0.94844500
 H                  0.73805600   -5.40490500   -2.26942900
 C                  1.77027500   -1.44654700   -0.16594100
 H                  1.68568500   -0.98173200    0.81667300
 H                  0.43181100   -2.96050500    0.48233900
 O                  1.61686500   -5.22628700   -0.40931600
 C                 -6.75435100    3.56149900   -1.38254600
 H                 -6.37833600    4.49976700   -1.80228700
 H                 -7.49065400    3.16805700   -2.09106800
 H                 -7.27885200    3.79680000   -0.45417700
 C                  2.83235500    5.51131600    0.67240700
 H                  3.10165500    5.83405000   -0.33801000
 H                  2.43454100    6.38918500    1.19210000
 H                  3.74861200    5.20876300    1.18311100
 C                 -4.86235200   -1.91596100    5.31254000
 H                 -5.86528700   -2.09572100    4.91552300
 H                 -4.59266600   -2.79355500    5.91041600
 H                 -4.91507300   -1.06110100    5.98996900
 C                  3.12123500   -1.13612800   -0.77402400
 H                  3.30227800   -1.67511900   -1.70477100
 H                  3.23084400   -0.06908500   -0.97787700
 S                  4.56678200   -1.55997500    0.35693000
 C                  5.21564300    0.04686400    0.82732600
 C                  5.66596700    0.96550600   -0.13014900
 C                  5.35284300    0.34791900    2.18749300
 C                  6.22667100    2.17548300    0.27167000
 H                  5.58949700    0.73151100   -1.18655100
 C                  5.93773500    1.55118900    2.58345800
 H                  5.00254000   -0.35658900    2.93398600
 C                  6.37071300    2.46975100    1.62865800
 H                  6.56998100    2.88122100   -0.47796400
 H                  6.04420100    1.77191600    3.64079300
 H                  6.82118800    3.40713300    1.93800400
 H                  1.76837900   -3.22966800   -2.22360900
 C                 -0.16340700   -2.34283500   -2.08203100
 C                 -0.68175600   -2.48482000   -3.48944800
 C                 -1.59207100   -2.74197800   -2.30038700
 H                 -0.31696400   -3.33117000   -4.06660600
 H                 -0.87997800   -1.59272900   -4.07023600
 H                 -2.37405600   -2.01377200   -2.12974200
 H                 -1.87995700   -3.76285700   -2.06963900

83
VII-4   SCF Done:  E(RM06) =  -3005.86650630 
Rh                -1.13694100    0.42240000    0.12043300
 Cl                -0.68277400    2.20143600    1.94566200
 P                  1.04497900   -0.12124600   -0.03517000
 O                  1.31351600   -1.46424100   -0.91599100
 O                  1.93432400   -0.43228000    1.28854000
 O                  1.99517500    1.01455400   -0.73070000
 C                  2.86019300   -3.19805300   -0.28492400
 H                  2.20377800   -3.46701300    0.53457700
 C                  4.03346800   -3.90727500   -0.52589000
 H                  4.28789300   -4.74060100    0.12240600
 C                  4.88718400   -3.56812400   -1.58399900
 C                  4.52750600   -2.48840500   -2.39743400
 H                  5.16933000   -2.20340700   -3.22558300
 C                  3.35551600   -1.76633900   -2.17150400
 H                  3.08457300   -0.93674000   -2.81400200
 C                  2.53263300   -2.12899900   -1.11258600
 C                  2.76467700    1.01717900    3.01372100
 H                  1.75469700    1.10757800    3.39446400
 C                  3.83379700    1.64586800    3.64542700
 H                  3.64635700    2.22671700    4.54396900
 C                  5.13924200    1.54564400    3.14569600
 C                  5.34028000    0.79185000    1.98526700
 H                  6.34077300    0.69567900    1.57438800
 C                  4.28152200    0.15306000    1.33948100
 H                  4.45184700   -0.43381300    0.44494500
 C                  3.00092500    0.27301300    1.86297200
 C                  0.89743600    1.90386800   -2.70947500
 H                  0.65134800    0.90418900   -3.04813300
 C                  0.55732600    3.01611600   -3.48268000
 H                  0.03199000    2.86264900   -4.42043400
 C                  0.89046500    4.31246800   -3.08122000
 C                  1.57924700    4.46807400   -1.86973800
 H                  1.85226300    5.46382300   -1.53295600
 C                  1.91973100    3.37325800   -1.08299400
 H                  2.44679300    3.49818700   -0.14426300
 C                  1.57092500    2.09501500   -1.50922900
 C                 -2.61927300   -3.21533000   -1.84340300
 H                 -3.54144700   -2.83867900   -2.30143000
 H                 -2.03407600   -3.72278000   -2.61660300
 C                 -2.46709600   -2.17431100    0.27941600
 C                 -1.82762200   -2.13331900   -1.10608000
 C                 -2.60169400   -3.68309000    0.48033300
 H                 -1.65363900   -4.13947700    0.79025000
 H                 -3.38317600   -3.97831300    1.18472400
 C                 -1.74543200   -0.68708300   -1.57442700
 H                 -1.02928000   -0.55409600   -2.38586800
 H                 -0.80196000   -2.49465700   -0.99967900
 O                 -2.97565100   -4.18100500   -0.82355300
 C                  6.28570300    2.23198700    3.84618800
 H                  6.12714400    3.31359700    3.90404400
 H                  6.39805200    1.87141000    4.87380300
 H                  7.23163400    2.06080700    3.32809600
 C                  0.52925400    5.51390100   -3.91853600
 H                 -0.13024300    6.19547500   -3.37182800
 H                  1.41935200    6.08684000   -4.19726000
 H                  0.01834100    5.22200300   -4.83840300
 C                  6.14049600   -4.36449400   -1.84896100
 H                  6.66522600   -4.60685000   -0.92084200
 H                  5.90745800   -5.31432700   -2.34304100
 H                  6.83152200   -3.82012200   -2.49616200
 C                 -3.06918400   -0.01593900   -1.91997200
 H                 -3.01778000    0.58959100   -2.82389600
 H                 -3.91837200   -0.69210700   -2.00999300
 S                 -3.44785700    1.19791400   -0.53017400
 C                 -4.91813900    0.56619500    0.29617800
 C                 -6.01436200    0.11216200   -0.44352100
 C                 -4.99730500    0.66168500    1.68742900
 C                 -7.17681800   -0.27724000    0.21880800
 H                 -5.97542000    0.06803500   -1.52609200
 C                 -6.17083100    0.28255900    2.33770100
 H                 -4.15256700    1.02437400    2.25985600
 C                 -7.25913300   -0.19326900    1.60847500
 H                 -8.02355200   -0.63481700   -0.35787500
 H                 -6.22739900    0.35606700    3.41873900
 H                 -8.16864000   -0.49176100    2.11900300
 H                 -3.48491500   -1.77319600    0.20191600
 C                 -1.67095600   -1.27233800    1.20683800
 C                 -2.10540800   -1.07329700    2.62894500
 C                 -0.81915000   -1.82288400    2.31299600
 H                 -2.97341100   -1.63212700    2.96922500
 H                 -1.98906700   -0.09536400    3.07834500
 H                  0.10162500   -1.31839300    2.57463700
 H                 -0.78617700   -2.89962300    2.44939200

83
VII-TS2   SCF Done:  E(RM06) =  -3005.84515173 
 Rh                 1.17425100    0.39639800   -0.14722100
 Cl                 0.60100700    1.95600500   -2.02493900
 P                 -1.06100600   -0.11719000   -0.01203900
 O                 -1.35576300   -1.36711900    0.99275000
 O                 -1.95309700   -0.51688800   -1.30606400
 O                 -1.97722200    1.11036100    0.56418800
 C                 -2.95220900   -3.12545300    0.61142000
 H                 -2.30801500   -3.52391200   -0.16392500
 C                 -4.14502100   -3.76239800    0.94847500
 H                 -4.42530700   -4.66884200    0.42053800
 C                 -4.98357500   -3.25715000    1.94887700
 C                 -4.59022500   -2.08490400    2.60631100
 H                 -5.22152500   -1.67013600    3.38650500
 C                 -3.40052200   -1.43508000    2.28379300
 H                 -3.10448700   -0.53179700    2.80449200
 C                 -2.59150700   -1.96420500    1.28384600
 C                 -2.81619400    0.80171300   -3.11863100
 H                 -1.81319800    0.86289900   -3.52256000
 C                 -3.89509900    1.38876700   -3.77364900
 H                 -3.72227800    1.90585200   -4.71309300
 C                 -5.19126100    1.32892200   -3.24470700
 C                 -5.37312500    0.65796900   -2.03142900
 H                 -6.36599800    0.59522400   -1.59640400
 C                 -4.30474200    0.06146600   -1.36178700
 H                 -4.46071700   -0.45928700   -0.42479300
 C                 -3.03361800    0.14196200   -1.91437500
 C                 -0.88728800    1.93178300    2.57762000
 H                 -0.71769000    0.91975400    2.92675200
 C                 -0.49720200    3.02127400    3.35960500
 H                 -0.00583100    2.83617700    4.30998600
 C                 -0.73804300    4.33542500    2.95035700
 C                 -1.39164600    4.53189200    1.72533700
 H                 -1.59683800    5.54217200    1.38393000
 C                 -1.78031300    3.45988100    0.92938900
 H                 -2.27872400    3.61710000   -0.02005100
 C                 -1.51727300    2.16289000    1.36036100
 C                  2.61615200   -3.29830200    1.78180900
 H                  3.50781800   -2.87174800    2.25800800
 H                  2.05011600   -3.85262300    2.53600600
 C                  2.48666400   -2.17765700   -0.29629500
 C                  1.78637700   -2.23335200    1.06255300
 C                  2.71794600   -3.66855400   -0.55499600
 H                  1.82356600   -4.16222000   -0.95213100
 H                  3.56126100   -3.87742700   -1.21735100
 C                  1.64389300   -0.84014300    1.63563800
 H                  0.78661200   -0.66939600    2.27879500
 H                  0.78111600   -2.63281000    0.90549500
 O                  3.02579600   -4.21741200    0.74571100
 C                 -6.35032600    1.96314400   -3.97280000
 H                 -6.14641100    3.01121200   -4.21223300
 H                 -6.55153200    1.45282000   -4.92077800
 H                 -7.26503500    1.92716800   -3.37730900
 C                 -0.30372800    5.51248200    3.78745900
 H                  0.52039400    6.05347700    3.31024900
 H                 -1.11903500    6.22895900    3.92394800
 H                  0.03685000    5.19736200    4.77600900
 C                 -6.25743800   -3.96850200    2.33161700
 H                 -6.62703400   -4.59518200    1.51694300
 H                 -6.09963000   -4.62031400    3.19831100
 H                 -7.04650500   -3.26173600    2.60078600
 C                  2.76776800   -0.04673200    1.91886100
 H                  2.67417200    0.76884000    2.62370000
 H                  3.76881000   -0.43752500    1.79447500
 S                  3.41878800    1.53793400    0.10993800
 C                  4.92510800    0.69344100   -0.35045300
 C                  5.95277000    0.52562200    0.59088500
 C                  5.14535700    0.29374300   -1.67625500
 C                  7.16739400   -0.04488100    0.21399600
 H                  5.80716900    0.85413600    1.61446900
 C                  6.36170400   -0.27569800   -2.04679100
 H                  4.36703400    0.43987600   -2.41459200
 C                  7.37509700   -0.45090500   -1.10382000
 H                  7.95421400   -0.16536600    0.95205800
 H                  6.51852500   -0.57790100   -3.07752000
 H                  8.32223100   -0.89264700   -1.39587900
 H                  3.47477000   -1.72475000   -0.15420600
 C                  1.70047200   -1.29497200   -1.24685400
 C                  2.12128000   -1.15900700   -2.67716100
 C                  0.81680500   -1.85847100   -2.31951500
 H                  2.96667200   -1.75847200   -3.00429300
 H                  2.03121800   -0.19787600   -3.16578600
 H                 -0.08958000   -1.33068900   -2.58312800
 H                  0.74459300   -2.93705300   -2.41975000

83
VII-5   SCF Done:  E(RM06) =  -3005.86843453  
Rh                -1.25651800    0.15027900    0.41641100
 Cl                -0.35167100    1.44655500    2.27530200
 P                  1.07178700   -0.13282400   -0.10165300
 O                  1.42211200   -1.26141900   -1.23048000
 O                  2.13758700   -0.53291300    1.05329800
 O                  1.76481300    1.23489900   -0.66818500
 C                  3.30656600   -2.75649200   -1.08981500
 H                  2.81519600   -3.27976000   -0.27768800
 C                  4.54263200   -3.17905200   -1.56968100
 H                  5.01506100   -4.04562500   -1.11646600
 C                  5.18537300   -2.51088600   -2.62090000
 C                  4.54672000   -1.39956600   -3.17994600
 H                  5.01951100   -0.86349400   -3.99713000
 C                  3.30770400   -0.96075400   -2.71181900
 H                  2.82142400   -0.10052700   -3.15662900
 C                  2.70018500   -1.64552100   -1.66732400
 C                  3.07654100    0.42744100    3.03408700
 H                  2.17753400    0.14387800    3.56657400
 C                  4.13348400    1.05046100    3.69120000
 H                  4.04939400    1.24471900    4.75646700
 C                  5.29418000    1.43348000    3.00685500
 C                  5.36171300    1.16942300    1.63525400
 H                  6.24857100    1.45449100    1.07719600
 C                  4.31517400    0.54107300    0.96038900
 H                  4.39051900    0.33538200   -0.09999700
 C                  3.17663900    0.17846500    1.66967200
 C                  0.39447000    2.15627600   -2.45087800
 H                  0.34084500    1.18886300   -2.93693700
 C                 -0.21110400    3.27168800   -3.03238200
 H                 -0.75019400    3.14903900   -3.96678900
 C                 -0.12497500    4.53688400   -2.44441300
 C                  0.59555200    4.65750500   -1.24787800
 H                  0.68434800    5.62932200   -0.77163700
 C                  1.19986900    3.55642200   -0.65020500
 H                  1.75255000    3.65413500    0.27668800
 C                  1.08835300    2.30891800   -1.25590900
 C                 -2.42632600   -3.76878200   -1.42591200
 H                 -3.35673400   -3.38138600   -1.85887800
 H                 -1.88101100   -4.31905300   -2.19681500
 C                 -2.26431700   -2.56875300    0.60257800
 C                 -1.60520500   -2.65154600   -0.77568200
 C                 -2.42889500   -4.05893800    0.92438800
 H                 -1.51211300   -4.50391200    1.32621100
 H                 -3.25326000   -4.26682200    1.61004500
 C                 -1.54415900   -1.29910600   -1.42511500
 H                 -0.71411400   -1.11967300   -2.09509700
 H                 -0.58000000   -3.01187700   -0.64588800
 O                 -2.73401700   -4.67361200   -0.34653200
 C                  6.44145200    2.08723800    3.73614600
 H                  6.08823900    2.83635800    4.45012200
 H                  7.02000900    1.35056800    4.30483800
 H                  7.12852600    2.57847200    3.04365300
 C                 -0.79546800    5.73757500   -3.06372300
 H                 -1.69881000    6.01399400   -2.50902100
 H                 -0.13730800    6.61086600   -3.05783300
 H                 -1.09088600    5.54399100   -4.09715500
 C                  6.51766300   -2.99290900   -3.13873200
 H                  7.23445100   -3.13609300   -2.32480300
 H                  6.41855800   -3.95622800   -3.65040100
 H                  6.95123400   -2.28522800   -3.84842100
 C                 -2.56159200   -0.38026700   -1.37916200
 H                 -2.52018000    0.51216900   -1.99489700
 H                 -3.53127300   -0.63217700   -0.97995000
 S                 -3.33179600    1.18721300    1.22174300
 C                 -4.88105600    0.69803700    0.47151600
 C                 -5.43712800    1.44380500   -0.58092600
 C                 -5.61596000   -0.38318200    0.98562200
 C                 -6.68739400    1.11646900   -1.10303200
 H                 -4.88741700    2.28794600   -0.98354400
 C                 -6.86264600   -0.71316300    0.45633600
 H                 -5.20975600   -0.95823700    1.81049200
 C                 -7.40371400    0.03503600   -0.58946500
 H                 -7.10251000    1.70900400   -1.91262800
 H                 -7.41558000   -1.55160400    0.86876000
 H                 -8.37683900   -0.21918800   -0.99713100
 H                 -3.27504100   -2.16586800    0.48060600
 C                 -1.49510100   -1.62994000    1.50526100
 C                 -1.74406000   -1.61354600    2.97689000
 C                 -0.41309700   -2.10949500    2.42643100
 H                 -2.45760500   -2.33627700    3.36484900
 H                 -1.72617600   -0.67039300    3.50511200
 H                  0.43957400   -1.46821600    2.60052100
 H                 -0.18146700   -3.17003300    2.44875700

83
VII-TS3   SCF Done:  E(RM06) =  -3005.81632492  
 Rh                -1.22605800   -0.01603400    0.30132600
 Cl                -0.36752200    0.44896900    2.59674000
 P                  1.01972800   -0.08412300   -0.18523500
 O                  1.39938700   -0.30990200   -1.77061600
 O                  1.96407400   -1.20846000    0.52435400
 O                  1.88368200    1.25509100    0.19613600
 C                  3.26304700   -1.64982200   -2.50155700
 H                  2.74663400   -2.53820300   -2.15637300
 C                  4.50400900   -1.74219900   -3.12458300
 H                  4.95462200   -2.72129500   -3.25951200
 C                  5.17850900   -0.60175100   -3.58174100
 C                  4.56431100    0.64094600   -3.39701100
 H                  5.05959400    1.54158500   -3.74696800
 C                  3.32069600    0.75252700   -2.77442500
 H                  2.85120300    1.72096600   -2.64640700
 C                  2.68021000   -0.39709000   -2.32839600
 C                  2.93775900   -1.81534900    2.61269400
 H                  2.02098100   -2.34252400    2.84869500
 C                  4.01550300   -1.82647700    3.49342600
 H                  3.92639800   -2.37211700    4.42833400
 C                  5.20472400   -1.14851200    3.19780200
 C                  5.28065900   -0.46644000    1.97922500
 H                  6.19289300    0.06092200    1.71614000
 C                  4.21331000   -0.44963700    1.08185200
 H                  4.29751900    0.07746500    0.14065100
 C                  3.04100900   -1.12161000    1.41082700
 C                  0.65809400    3.04056600   -0.92607000
 H                  0.35023800    2.37766700   -1.72600800
 C                  0.28486500    4.38632300   -0.94983100
 H                 -0.32317300    4.74595400   -1.77445100
 C                  0.68116700    5.27292500    0.05387800
 C                  1.47086300    4.76899300    1.09755400
 H                  1.79374700    5.43345000    1.89382800
 C                  1.84514500    3.43099800    1.14308500
 H                  2.44581900    3.04293300    1.95761700
 C                  1.43190800    2.57022200    0.12947400
 C                 -2.72476300   -3.25490700   -2.41476100
 H                 -3.49717700   -2.59602000   -2.82919800
 H                 -2.13506600   -3.66711100   -3.23730000
 C                 -2.73638700   -2.70019300   -0.11964300
 C                 -1.87318500   -2.52025900   -1.37010200
 C                 -3.19595300   -4.15818100   -0.28763500
 H                 -2.45394000   -4.86989900    0.09166700
 H                 -4.15402000   -4.35959200    0.19745000
 C                 -1.49045800   -1.09359000   -1.66181000
 H                 -0.57730300   -0.99005300   -2.23143700
 H                 -0.94964900   -3.09292800   -1.22540200
 O                 -3.34964700   -4.34056700   -1.70478700
 C                  6.35580700   -1.13976300    4.17271800
 H                  6.18645600   -0.41679600    4.97866400
 H                  6.49183300   -2.11738400    4.64318000
 H                  7.29322900   -0.86721500    3.68249500
 C                  0.27749900    6.72626100    0.02596300
 H                 -0.30009400    6.99569000    0.91603000
 H                  1.15227100    7.38427500    0.00231600
 H                 -0.33477800    6.95436100   -0.84908800
 C                  6.52639900   -0.72171800   -4.24858200
 H                  7.28477700   -1.08659600   -3.54784200
 H                  6.49746200   -1.42865100   -5.08335500
 H                  6.86900400    0.24012300   -4.63575000
 C                 -2.32277200    0.01283200   -1.60327600
 H                 -2.04110400    0.92107800   -2.12749500
 H                 -3.37458000   -0.07987300   -1.37514500
 S                 -3.39486900    0.57071400    1.42054800
 C                 -4.83456800    0.83831200    0.39294000
 C                 -4.92530300    1.96065900   -0.44894900
 C                 -5.93799700   -0.02837700    0.46158900
 C                 -6.07440600    2.20118800   -1.19846700
 H                 -4.08797400    2.64814800   -0.50826700
 C                 -7.09083400    0.21937800   -0.28380000
 H                 -5.89545600   -0.89658000    1.11083000
 C                 -7.16445100    1.33246300   -1.12005800
 H                 -6.12068100    3.07527000   -1.84126100
 H                 -7.93245900   -0.46297100   -0.21012600
 H                 -8.06096900    1.52397400   -1.70090700
 H                 -3.61529100   -2.05613900   -0.19761900
 C                 -2.00367400   -2.30653100    1.13402100
 C                 -2.68347400   -2.08138500    2.34207000
 C                 -1.03371900   -3.08045400    1.77730300
 H                 -0.45537900   -2.69387000    2.60371000
 H                 -0.79319900   -4.08247000    1.43353100
 H                 -2.21098900   -1.61521700    3.19307100
 H                 -3.70017900   -2.44225000    2.46216100

83
VII-6   SCF Done:  E(RM06) =  -3005.90150138  
Rh                -0.83788900   -0.19185700    0.27627300
 Cl                -0.24634900   -0.30103500    2.67001400
 P                  1.30778700   -0.02229200   -0.22023200
 O                  1.57029200    0.43181400   -1.76449500
 O                  2.32148400   -1.30440400   -0.20091100
 O                  2.23665900    1.00700000    0.65501100
 C                  3.37777500   -0.46137200   -3.09180500
 H                  2.88548500   -1.42669800   -3.09691200
 C                  4.57137000   -0.26406500   -3.77923000
 H                  5.00886700   -1.09499600   -4.32515900
 C                  5.21576300    0.98080600   -3.78237700
 C                  4.62093200    2.02818700   -3.07308200
 H                  5.09438600    3.00523100   -3.06083600
 C                  3.42414100    1.84853000   -2.37855100
 H                  2.96826100    2.67127300   -1.84022000
 C                  2.81362700    0.60138200   -2.39219800
 C                  1.98191400   -3.30482400    1.08965700
 H                  1.14783300   -3.56289700    0.44707000
 C                  2.38450200   -4.15193200    2.11820000
 H                  1.84955700   -5.08431900    2.27375800
 C                  3.46317600   -3.82614000    2.95067600
 C                  4.13306100   -2.62086000    2.71536000
 H                  4.97865900   -2.34705900    3.33920200
 C                  3.74371700   -1.76055200    1.68958700
 H                  4.27355000   -0.83309300    1.50795300
 C                  2.66385300   -2.10944000    0.88784700
 C                  1.03453600    3.12470600    0.48081600
 H                  0.62945700    2.86055900   -0.48841600
 C                  0.73740500    4.36607100    1.04836200
 H                  0.09440500    5.04972000    0.50213900
 C                  1.25254400    4.74556000    2.28982900
 C                  2.08462600    3.83536300    2.95774800
 H                  2.50166500    4.10044900    3.92509400
 C                  2.38363100    2.59213100    2.41297800
 H                  3.01690200    1.88736800    2.93966500
 C                  1.85225000    2.23989400    1.17494300
 C                 -2.35388300   -2.83549000   -3.11724800
 H                 -2.03617700   -2.11618700   -3.87490400
 H                 -1.84701500   -3.78962500   -3.30802100
 C                 -3.49643000   -2.21979900   -1.05541000
 C                 -2.07362200   -2.34759800   -1.65515300
 C                 -4.28492100   -3.20267800   -1.93673300
 H                 -4.12267200   -4.23986700   -1.61167700
 H                 -5.35863700   -3.00580600   -1.95873400
 C                 -1.17227200   -1.13253200   -1.66426300
 H                 -0.20171900   -1.37870400   -2.08680000
 H                 -1.54891600   -3.14738400   -1.12651400
 O                 -3.77058600   -2.99502600   -3.24624700
 C                  3.87394500   -4.74410000    4.07516100
 H                  3.17025100   -4.68199700    4.91259300
 H                  3.89635400   -5.78898800    3.75283700
 H                  4.86364700   -4.48820100    4.45959200
 C                  0.92691000    6.08476900    2.90336000
 H                  0.38143700    5.96796300    3.84559700
 H                  1.83463200    6.65334500    3.12924300
 H                  0.31038600    6.69121300    2.23641200
 C                  6.50988100    1.17431500   -4.53300900
 H                  7.29913600    0.52587800   -4.13887000
 H                  6.39645900    0.92939400   -5.59382700
 H                  6.86168600    2.20575500   -4.46439700
 C                 -1.54409700    0.21776300   -1.71995700
 H                 -0.88812100    0.92786700   -2.21069500
 H                 -2.58502800    0.51644300   -1.68245700
 S                 -3.20569500    0.19826500    1.22842500
 C                 -4.15945800    1.38820400    0.26251700
 C                 -3.75418400    2.72096800    0.41482600
 C                 -5.23097100    1.08374900   -0.57986800
 C                 -4.41132100    3.73373200   -0.27692100
 H                 -2.93053300    2.96755700    1.07661100
 C                 -5.89186900    2.10947500   -1.25880500
 H                 -5.56881800    0.06547900   -0.72383500
 C                 -5.48552800    3.43300900   -1.11512200
 H                 -4.08772500    4.76155100   -0.14972900
 H                 -6.72594600    1.86126700   -1.90702900
 H                 -6.00207600    4.22459600   -1.64738300
 H                 -3.87720400   -1.22420600   -1.28761200
 C                 -3.61749900   -2.47317800    0.43501600
 C                 -4.19963800   -1.37310800    1.27572100
 C                 -3.26091300   -3.62541500    1.00907900
 H                 -3.35754600   -3.78057700    2.07905100
 H                 -2.85714200   -4.45472600    0.43667100
 H                 -4.22446200   -1.65078000    2.32891200
 H                 -5.21654800   -1.11173300    0.97923400

35
2-RR   SCF Done:  E(RM06) =  -4385.40611220  
C                  3.42288300    0.75729400   -1.72700800
 H                  2.81364300    0.92429800   -2.62580200
 H                  4.24730000    1.47386900   -1.73008500
 C                  1.94220100   -0.61136900   -0.50459700
 C                  2.54755600    0.83549100   -0.46585400
 C                  3.14322800   -1.44622300   -0.98581200
 H                  3.72782200   -1.85177900   -0.15498700
 H                  2.82477100   -2.28122000   -1.61831900
 C                  3.36256200    1.15670300    0.75400400
 H                  4.24767900    0.54313800    0.91737800
 O                  3.98252900   -0.56270200   -1.74626500
 C                  3.09349300    2.14180600    1.60852200
 H                  3.73210500    2.34563600    2.46314100
 H                  2.22288000    2.78222900    1.48766400
 S                 -1.01598000    0.48815400    0.74168700
 C                 -2.69281800    0.23713000    0.16332000
 C                 -3.37387200    1.35984100   -0.32851700
 C                 -3.35358100   -0.99550600    0.21786200
 C                 -4.69505000    1.24876700   -0.75217000
 H                 -2.86799100    2.31850700   -0.38669300
 C                 -4.67244600   -1.09980600   -0.22522200
 H                 -2.85456500   -1.87497500    0.60656500
 C                 -5.35043300    0.01746100   -0.70808700
 H                 -5.20868400    2.12719000   -1.12997700
 H                 -5.17108600   -2.06306900   -0.18226400
 H                 -6.37724500   -0.06893000   -1.04758200
 H                  1.21478300   -0.59012800   -1.32232700
 C                  1.22953700   -1.13516200    0.72799800
 C                 -0.27569600   -1.21135900    0.65948100
 C                  1.85811300   -1.54805500    1.83239300
 H                 -0.59659000   -1.65095000   -0.28760900
 H                 -0.66940300   -1.80804600    1.48133000
 H                  1.30310200   -1.91020800    2.69276700
 H                  2.93822500   -1.54372400    1.92675100
 H                  1.75464100    1.57723000   -0.58470200

35
2-RS   SCF Done:  E(RM06) =  -4385.40963161 
 C                  3.89681600   -0.19540000   -1.40913100
 H                  3.62088400    0.58419400   -2.12978400
 H                  4.98376800   -0.31160700   -1.42431000
 C                  1.92298100   -0.47647600   -0.11643200
 C                  3.34806800    0.12133400   -0.01611100
 C                  2.20300800   -1.75017000   -0.93934000
 H                  2.48482800   -2.58017300   -0.27859600
 H                  1.35045200   -2.06298200   -1.54793200
 O                  3.29734000   -1.43790700   -1.81026900
 S                 -1.16461100    0.71582200    0.92572100
 C                 -2.75528000    0.35286500    0.18513400
 C                 -3.40271100    1.39550500   -0.49212500
 C                 -3.38736400   -0.89126300    0.29469800
 C                 -4.66497700    1.19501800   -1.04432600
 H                 -2.91657900    2.36067500   -0.59388300
 C                 -4.64339000   -1.08778700   -0.27926400
 H                 -2.91427900   -1.70676300    0.82882600
 C                 -5.28967000   -0.04878900   -0.94626000
 H                 -5.15435000    2.01195300   -1.56514500
 H                 -5.12011800   -2.05914500   -0.19234700
 H                 -6.26896000   -0.20570700   -1.38614600
 H                  1.32472800    0.19909500   -0.73979400
 C                  1.15781600   -0.74575300    1.16106600
 C                 -0.33164400   -0.94204500    1.00066200
 C                  1.71335100   -0.83967700    2.37201200
 H                 -0.56704400   -1.46124100    0.07031000
 H                 -0.74046700   -1.50652400    1.83745400
 H                  1.11146100   -1.06351400    3.24804900
 H                  2.77561200   -0.70383700    2.54205800
 C                  3.39392300    1.55855000    0.41909600
 H                  2.88137800    1.76782800    1.35674800
 C                  4.00064400    2.56372600   -0.21018900
 H                  4.54470700    2.43614700   -1.14144500
 H                  3.97885900    3.57063900    0.19642600
 H                  3.91075400   -0.47677000    0.71318600

35
3   SCF Done:  E(RM06) =  -4385.41661772   
 C                 -2.24276100   -2.05994700   -0.90581400
 H                 -2.49064100   -2.14721800   -1.97245900
 H                 -1.47859100   -2.80298200   -0.66626700
 C                 -3.23530000    0.02741200   -0.41243800
 C                 -1.81769600   -0.61780500   -0.58247500
 C                 -4.01646500   -1.09487600    0.28516800
 H                 -3.97199300   -1.02293900    1.37602200
 H                 -5.06883200   -1.10600900   -0.01440500
 C                 -0.97578000   -0.55577400    0.65888200
 H                 -1.41475000   -0.98880700    1.55607300
 O                 -3.39830200   -2.33303800   -0.10481300
 C                  0.25445400   -0.05234500    0.79535300
 H                  0.76077700   -0.08430700    1.75524200
 H                 -3.63107000    0.11876200   -1.43249500
 C                 -3.28199700    1.41034900    0.20023300
 C                 -2.62076400    2.49143400   -0.61774100
 C                 -3.88814800    1.69421100    1.35617400
 H                 -3.03140000    2.52265900   -1.63353500
 H                 -2.75447400    3.47635700   -0.16551300
 H                 -3.90861500    2.71094700    1.73887700
 H                 -4.38527300    0.94764900    1.96557200
 H                 -1.29209300   -0.17633200   -1.43016200
 S                  1.16931900    0.80352900   -0.47264600
 C                  2.84893700    0.26881100   -0.13246500
 C                  3.14698100   -1.04028400    0.26048200
 C                  3.88427800    1.19070400   -0.32345800
 C                  4.47191800   -1.41387900    0.47849300
 H                  2.35108300   -1.76483500    0.39221000
 C                  5.20732600    0.80112700   -0.12494300
 H                  3.65769800    2.21046600   -0.61719400
 C                  5.50593800   -0.49872700    0.28284900
 H                  4.69451000   -2.42954700    0.78985600
 H                  6.00421900    1.52226400   -0.27587400
 H                  6.53635800   -0.79613000    0.44698300
 H                 -1.54511600    2.31538300   -0.72189300

9
Pd(PH3)2   SCF Done:  E(RM06) =  -814.271788688
Pd                -0.00000100    0.10901500   -0.00003200
 P                 -2.29530700   -0.12057200   -0.00008200
 P                  2.29530700   -0.12059000   -0.00008000
 H                 -3.19713300    0.97076100   -0.03158800
 H                 -2.90356100   -0.86251700   -1.03963500
 H                 -2.91020700   -0.80704500    1.07318300
 H                  2.91112900   -0.80194700    1.07591400
 H                  2.90289500   -0.86725700   -1.03663000
 H                  3.19693400    0.97072700   -0.03735900
  
69
Ni(PPh3)2   SCF Done:  E(RM06) =  -3580.20060040
P                  2.15436600   -0.00241100    0.00047500
 C                  2.93607000   -0.16254100    1.67424500
 C                  2.31498000   -1.02159500    2.59340500
 C                  4.08653100    0.53043400    2.06952500
 C                  2.84287300   -1.19788500    3.87016600
 H                  1.41015300   -1.54840000    2.30561500
 C                  4.60774500    0.36251700    3.35329800
 H                  4.58032600    1.20691800    1.38086300
 C                  3.99061800   -0.50329600    4.25441600
 H                  2.35184500   -1.86871100    4.56810200
 H                  5.49810800    0.90990200    3.64674100
 C                  2.93156500    1.53073200   -0.69535800
 C                  4.08574300    1.52972400   -1.48786400
 C                  2.30378700    2.75426400   -0.41732800
 C                  4.60387900    2.72620300   -1.98559100
 H                  4.58472700    0.59654900   -1.72387300
 C                  2.82875000    3.94907000   -0.90398600
 H                  1.39636600    2.76611400    0.17889300
 C                  3.98008700    3.93758200   -1.69243800
 H                  5.49702100    2.70868100   -2.60242900
 H                  2.33259400    4.88740600   -0.67681500
 C                  2.94229400   -1.36795600   -0.97612200
 C                  2.30706200   -1.75723700   -2.16482600
 C                  4.11112300   -2.03302100   -0.58654300
 C                  2.83803100   -2.77485000   -2.95395600
 H                  1.38887100   -1.26238700   -2.46677300
 C                  4.63581900   -3.06055600   -1.37175000
 H                  4.61665700   -1.75620400    0.33186100
 C                  4.00363200   -3.43151700   -2.55725200
 H                  2.33539500   -3.06238800   -3.87206500
 H                  5.54038200   -3.57002900   -1.05435700
 P                 -2.15466800   -0.00288400   -0.00048800
 C                 -2.94160800   -1.59158400   -0.54381600
 C                 -2.31333000   -2.78445400   -0.15580600
 C                 -4.10338800   -1.66289400   -1.32185300
 C                 -2.84517400   -4.01904700   -0.52050400
 H                 -1.39988900   -2.74115600    0.42964400
 C                 -4.62865200   -2.90019100   -1.69719800
 H                 -4.60283900   -0.75531500   -1.64221100
 C                 -4.00416500   -4.07966600   -1.29521300
 H                 -2.34842700   -4.93261700   -0.20924500
 H                 -5.52780100   -2.93977200   -2.30418800
 C                 -2.92979000    1.26494800   -1.10924800
 C                 -4.07652600    1.99615900   -0.77677600
 C                 -2.30747100    1.50795900   -2.34308400
 C                 -4.59321600    2.94379700   -1.66160100
 H                 -4.57112600    1.83356200    0.17424800
 C                 -2.83097600    2.44501400   -3.23064800
 H                 -1.40508200    0.96301000   -2.60350600
 C                 -3.97521600    3.16786900   -2.89050400
 H                 -5.48075100    3.50575300   -1.38778800
 H                 -2.33900800    2.61859100   -4.18253800
 C                 -2.93927600    0.32652700    1.64736300
 C                 -2.30955300    1.26064100    2.48361200
 C                 -4.09883300   -0.31250700    2.10221600
 C                 -2.83767100    1.56188400    3.73670900
 H                 -1.39797600    1.74737500    2.15017700
 C                 -4.62040000   -0.01903300    3.36308800
 H                 -4.59946700   -1.04382000    1.47772300
 C                 -3.99420800    0.91966600    4.18109600
 H                 -2.33989600    2.28915100    4.37038200
 H                 -5.51784600   -0.52598500    3.70384000
 Ni                -0.00021300   -0.00612200    0.00238600
 H                 -4.41427900   -5.04078700   -1.58847500
 H                 -4.40065700    1.14589300    5.16168500
 H                 -4.37828800    3.90544400   -3.57713200
 H                  4.38431500    4.86708200   -2.08048200
 H                  4.39756900   -0.63243400    5.25225400
 H                  4.41268000   -4.23156000   -3.16599300

44
PdI-TS1   SCF Done:  E(RM06) =  -1869.66860872 
 C                  2.90864100    0.90013400    0.29984100
 C                  3.40112600    0.69935800   -1.46793800
 H                  2.38513600    0.10372700    0.82276900
 H                  3.42317400    1.60914600    0.94297700
 H                  4.20696000    1.28936900   -1.89674100
 H                  3.17218000   -0.22071800   -1.99980500
 C                  2.27291200    1.43161100   -0.90322000
 C                  1.24461600    2.18366500   -1.27557100
 H                  1.07900100    2.38266800   -2.33467200
 C                  0.27236600    2.82429600   -0.32585300
 H                  0.49203300    2.53324800    0.70838900
 H                  0.34772400    3.91486600   -0.38258900
 O                 -1.09464000    2.54613600   -0.66017200
 C                 -1.53017200    1.21954800   -0.34399900
 H                 -0.70702700    0.50757000   -0.49142300
 H                 -2.30227500    0.97592000   -1.07513000
 C                 -2.04780300    1.13751700    1.06514200
 H                 -1.41077200    1.60644700    1.81297300
 C                 -3.17429600    0.55656000    1.48857800
 H                 -3.40724900    0.59549400    2.55059200
 C                 -4.18096100   -0.16718700    0.64733300
 H                 -3.83689800   -0.33725500   -0.37077500
 H                 -4.42919100   -1.12976200    1.09938800
 S                 -5.74131000    0.83495100    0.61226800
 C                 -6.98795000   -0.33049000    0.06876900
 C                 -6.69677200   -1.50049100   -0.64181900
 C                 -8.32466100   -0.01234800    0.34916000
 C                 -7.73079500   -2.34180800   -1.05384500
 H                 -5.67351800   -1.76132400   -0.88342400
 C                 -9.34968000   -0.85020900   -0.08021200
 H                 -8.56276200    0.88708700    0.90857700
 C                 -9.05888900   -2.02225600   -0.77997400
 H                 -7.48993900   -3.24850800   -1.60009400
 H                -10.37927500   -0.58993400    0.14426300
 H                 -9.85908300   -2.67797900   -1.10675100
 Pd                 4.84582900   -0.40954800    0.02310300
 P                  6.45348900   -1.34166900   -1.46432400
 P                  5.35210200   -1.00173900    2.27261800
 H                  6.42846400   -1.14594100   -2.87439500
 H                  7.83516400   -1.04573900   -1.32632500
 H                  6.63385900   -2.74773100   -1.54222400
 H                  5.37722700   -2.36405000    2.67160100
 H                  6.60811100   -0.67897700    2.85056000
 H                  4.58892600   -0.56301600    3.39186700

44
PdI-1   SCF Done:  E(RM06) =  -1869.70511104  
 C                  2.80304000    0.49078200    0.65156600
 C                  3.25240400   -1.65580200   -0.08535500
 H                  2.64765600    0.25556300    1.70818400
 H                  2.59496400    1.53824700    0.43734900
 H                  3.38783000   -2.35985700   -0.90785800
 H                  3.15708500   -2.16728500    0.87660800
 C                  2.28889000   -0.54381400   -0.28743800
 C                  1.40451700   -0.41494000   -1.30271300
 H                  1.28706000   -1.24565000   -1.99971900
 C                  0.59036000    0.80237900   -1.60947000
 H                  0.72278500    1.57112600   -0.83826400
 H                  0.87220100    1.25613200   -2.56676900
 O                 -0.81575500    0.51393300   -1.78785900
 C                 -1.50753100    0.16687700   -0.58843100
 H                 -0.83333900   -0.37568000    0.08865000
 H                 -2.29727400   -0.52773600   -0.88113600
 C                 -2.06487500    1.38716500    0.09134100
 H                 -1.37459600    2.22664900    0.15451300
 C                 -3.28300600    1.54583500    0.61827000
 H                 -3.53235100    2.50506600    1.06720700
 C                 -4.37408300    0.51980100    0.66815600
 H                 -4.03352600   -0.47168600    0.37689100
 H                 -4.79639500    0.46397300    1.67378000
 S                 -5.73776300    1.05716300   -0.46702300
 C                 -7.12548000    0.03176700    0.01145100
 C                 -6.99864200   -1.16308400    0.72930700
 C                 -8.39885300    0.45258400   -0.39959600
 C                 -8.13265000   -1.91624600    1.03630000
 H                 -6.02641200   -1.51836600    1.04859900
 C                 -9.52159100   -0.31303500   -0.10019200
 H                 -8.51216900    1.38217300   -0.94886000
 C                 -9.39617300   -1.50030900    0.62296100
 H                 -8.01890700   -2.83872700    1.59713900
 H                -10.49966100    0.02679300   -0.42605800
 H                -10.27378500   -2.09191400    0.86149000
 Pd                 4.76874000   -0.21786100    0.26371800
 P                  6.59915300   -1.63016800   -0.35200500
 P                  5.89788700    1.82598000    0.80035200
 H                  6.58498100   -2.17809700   -1.65354400
 H                  7.95659100   -1.23150000   -0.33063000
 H                  6.74872500   -2.84094200    0.35958400
 H                  5.64671900    2.39787900    2.06727100
 H                  7.30407600    1.98331600    0.79919300
 H                  5.58237400    2.95913400    0.01845300

44
PdII-TS1   SCF Done:  E(RM06) =  -1869.67021190  
 C                  3.14781900    1.02114400   -2.07393900
 C                  2.91860600    1.73570100   -0.49596900
 C                  3.27498000    2.49759600   -1.69612000
 H                  2.20753500    0.69433800   -2.50239400
 C                  1.91284500    1.94988600    0.37679700
 H                  4.30124600    2.85620300   -1.77483500
 H                  2.54879900    3.21065600   -2.08936900
 C                  1.31491900    0.93691700    1.30816400
 H                  1.53471500    2.96937600    0.49062700
 H                  1.58542200   -0.07949200    0.98694800
 H                  4.02815600    0.59674800   -2.56072200
 H                  1.69365400    1.05962000    2.32985700
 O                 -0.10750500    1.07821300    1.44706300
 C                 -0.86189900    0.62301900    0.32001000
 H                 -0.29625900    0.79949600   -0.60510800
 H                 -1.75414700    1.24986600    0.27763100
 C                 -1.20796000   -0.83382500    0.45706500
 H                 -0.38200400   -1.46694900    0.77645300
 C                 -2.38851800   -1.41899000    0.23104600
 H                 -2.47008000   -2.49182500    0.39492700
 C                 -3.64609100   -0.75263800   -0.23000400
 H                 -3.49213100    0.26779200   -0.57557200
 H                 -4.10923600   -1.32550700   -1.03571500
 S                 -4.87411100   -0.72013100    1.17738800
 C                 -6.36854700   -0.20652000    0.31356600
 C                 -6.67776900    1.15295900    0.19242400
 C                 -7.24296500   -1.16350700   -0.21395500
 C                 -7.84604800    1.54927800   -0.45724900
 H                 -6.00714900    1.89689700    0.60860100
 C                 -8.41029700   -0.76243300   -0.86224600
 H                 -7.01105100   -2.21830500   -0.11400300
 C                 -8.71320700    0.59334300   -0.98547500
 H                 -8.07907900    2.60551400   -0.54661500
 H                 -9.08399100   -1.51065300   -1.26749500
 H                 -9.62325300    0.90364200   -1.48862700
 P                  5.39954000    0.16277500    1.62446800
 P                  4.16111300   -2.47321700   -0.85253400
 Pd                 4.01128400   -0.11245500   -0.30507300
 H                  3.50789100   -3.39896500   -0.00197800
 H                  3.65798300   -3.01195400   -2.06489300
 H                  5.39638500   -3.16811000   -0.89791800
 H                  5.32284000    1.32606900    2.43188100
 H                  5.39823200   -0.75865600    2.70270800
 H                  6.80728100    0.18857400    1.46054600

44
PdII-1   SCF Done:  E(RM06) =  -1869.69156224 
 C                 -4.11474600   -1.95722900   -1.26516500
 C                 -2.91935700   -1.57403900    0.65236300
 C                 -3.57997700   -2.73002200   -0.04987300
 H                 -3.45088800   -1.98890800   -2.13206900
 C                 -1.90831400   -1.67854200    1.51989900
 H                 -4.41629400   -3.11517900    0.54743900
 H                 -2.92141500   -3.58713900   -0.27050200
 C                 -1.15034900   -0.58686400    2.21792400
 H                 -1.55660700   -2.68496400    1.78626300
 H                 -1.43464400    0.39883200    1.83436000
 H                 -5.14128500   -2.17802400   -1.56525700
 H                 -1.35170900   -0.59372000    3.29483100
 O                  0.27518100   -0.76324500    2.13374700
 C                  0.83896200   -0.45531700    0.85496100
 H                  0.12116700   -0.69545600    0.05939400
 H                  1.69398500   -1.12199000    0.73117600
 C                  1.24158300    0.99140600    0.77964400
 H                  0.48754700    1.69053800    1.13719700
 C                  2.39400600    1.49797500    0.32968500
 H                  2.52765000    2.57774600    0.35782000
 C                  3.55557800    0.73188500   -0.21909500
 H                  3.32939900   -0.31643000   -0.40430600
 H                  3.90688400    1.18212200   -1.14951900
 S                  4.97593400    0.82747200    0.99022600
 C                  6.32646100    0.18975800   -0.01589900
 C                  6.56077500   -1.18810000   -0.09020300
 C                  7.16813100    1.07184100   -0.70284100
 C                  7.62076400   -1.67696800   -0.85236200
 H                  5.91755700   -1.87399700    0.45040400
 C                  8.22946900    0.57835400   -1.46059500
 H                  6.99336700    2.14045400   -0.64130600
 C                  8.45648400   -0.79535100   -1.53771000
 H                  7.79609700   -2.74670400   -0.90521400
 H                  8.87932600    1.26893300   -1.98853400
 H                  9.28380200   -1.17740200   -2.12696600
 P                 -3.71391300    1.86206100    1.10333700
 P                 -5.26557200    1.05882600   -2.02510500
 Pd                -3.96314400   -0.08694900   -0.34851200
 H                 -4.56578800    1.80171700   -3.00273100
 H                 -6.04294600    0.27126900   -2.90183000
 H                 -6.24459500    2.03259800   -1.71820700
 H                 -3.70317600    1.67373100    2.50247500
 H                 -2.56656500    2.68384500    1.01758600
 H                 -4.67715500    2.89818900    1.06759100

40
PdIV-TS1   SCF Done:  E(RM06) =  -1526.50130539 
 C                 -2.09048500   -1.66513600    0.01287700
 C                 -3.11037300   -0.64439600    0.41052000
 C                 -0.84911900   -1.31897400   -1.18809500
 C                 -0.09348300    0.00155400   -1.31014200
 C                 -3.96352400   -0.69232600    1.63496400
 H                 -4.14295700    0.21041400    2.20972000
 H                 -3.92317900   -1.59511300    2.23821700
 C                 -4.58833900   -0.77910300    0.24650300
 H                 -5.16484600    0.07568400   -0.09155100
 H                 -4.97507500   -1.73743400   -0.09072600
 S                  2.77758800   -0.53379100   -1.43432500
 C                  4.06261300    0.00992700   -0.30960000
 C                  4.90644200    1.07564000   -0.65295700
 C                  4.23889100   -0.61958800    0.93207800
 C                  5.90857400    1.49542300    0.22134000
 H                  4.77680400    1.57323600   -1.60815200
 C                  5.23318400   -0.18930700    1.80846000
 H                  3.59781100   -1.45115500    1.20538800
 C                  6.07389000    0.86717600    1.45535800
 H                  6.55767900    2.31831100   -0.06211100
 H                  5.35662500   -0.68695000    2.76551400
 H                  6.85216100    1.19676300    2.13621000
 C                 -0.03550900   -2.56191400   -0.78205800
 H                 -0.53627400   -3.46565600   -1.16271800
 H                  0.98537200   -2.53807500   -1.15678000
 C                 -1.24777500   -2.22877600    1.15860600
 H                 -1.09504500   -1.49379500    1.95338600
 H                 -1.73094300   -3.11274100    1.59456500
 O                  0.03562200   -2.59613500    0.63894500
 H                 -1.37771600   -1.50125800   -2.12347400
 H                 -2.59768200   -2.46510100   -0.53142800
 H                 -0.05946900    0.33780400   -2.34604900
 P                 -3.06303500    2.57654800    0.41428200
 Pd                -1.90005100    0.79573000   -0.29186500
 H                 -4.16070500    2.44990600    1.29972700
 H                 -3.67185500    3.35426000   -0.59154200
 H                 -2.35399600    3.59159000    1.08876700
 C                  1.16612600    0.23465100   -0.56951100
 H                  1.44540800    1.28441500   -0.51797700
 H                  1.17268600   -0.19628600    0.43013300

40
PdIV-1   SCF Done:  E(RM06) =  -1526.56737744   
 C                  2.22996600    1.89173200   -0.37256300
 C                  2.73281300    0.50759400   -0.77497400
 C                  0.67006700    1.87729900   -0.28186600
 C                  0.18225100    0.46277900   -0.64599100
 C                  4.20316100    0.31586000   -1.02726300
 H                  4.67976300   -0.62211800   -0.76176500
 H                  4.85376700    1.18068400   -0.91504500
 C                  3.22154300    0.29565600   -2.18545400
 H                  3.04839500   -0.65658300   -2.67527400
 H                  3.20682900    1.14784900   -2.86186800
 S                 -2.55554600    1.10999900   -0.92744300
 C                 -4.02205900    0.24275400   -0.35253600
 C                 -4.63055400   -0.72508800   -1.16156900
 C                 -4.58263000    0.54411700    0.89517400
 C                 -5.78024000   -1.38295100   -0.72634700
 H                 -4.20507600   -0.95869200   -2.13159700
 C                 -5.73029300   -0.11855200    1.32809700
 H                 -4.12300300    1.30014900    1.52266400
 C                 -6.33169100   -1.08233900    0.51883300
 H                 -6.24544200   -2.12913000   -1.36274500
 H                 -6.15726300    0.12361300    2.29620500
 H                 -7.22738500   -1.59426100    0.85555600
 C                  0.40843200    2.32517300    1.17113300
 H                  0.24446600    3.41306200    1.20382600
 H                 -0.43897800    1.84288800    1.65778600
 C                  2.66468200    2.31854800    1.04671500
 H                  3.55476200    1.80085500    1.40777100
 H                  2.85403100    3.40248500    1.08018000
 O                  1.58076000    1.99853600    1.91766900
 H                  0.22791800    2.61775100   -0.96075700
 H                  2.59422600    2.63224400   -1.09725100
 H                  0.24463600    0.34115900   -1.73230600
 P                  3.13549500   -2.60578600    0.90795900
 Pd                 1.55976600   -0.94301000    0.06512700
 H                  4.20261800   -2.18661900    1.73365600
 H                  3.89692500   -3.40052900    0.02038600
 H                  2.67195600   -3.65820700    1.73242000
 C                 -1.18634900    0.03247900   -0.18344200
 H                 -1.40288200   -0.98475000   -0.51598400
 H                 -1.31387800    0.07478700    0.89897000

104
NiI-TS1   SCF Done:  E(RM06) =  -4635.63120155   
 C                  0.12703000   -1.18003400    0.49271400
 C                 -0.33070800   -1.59659100   -1.21663100
 H                  0.65372800   -0.25588900    0.71617800
 H                 -0.41687700   -1.62670800    1.32500400
 H                 -1.08055400   -2.32911600   -1.50215600
 H                 -0.10652900   -0.84181400   -1.97055500
 C                  0.80322100   -2.09181600   -0.43350900
 C                  1.82618900   -2.93406200   -0.50385700
 H                  2.01398600   -3.47619900   -1.43076800
 C                  2.76341200   -3.23147300    0.63264100
 H                  2.54474900   -2.58811200    1.49377700
 H                  2.64751400   -4.26935100    0.96121900
 O                  4.14245400   -3.13327200    0.25144800
 C                  4.62793000   -1.79479000    0.09991900
 H                  3.82800400   -1.14357900   -0.27654600
 H                  5.39837500   -1.84028100   -0.67123500
 C                  5.16694000   -1.26484100    1.39935200
 H                  4.52019400   -1.42683400    2.25976200
 C                  6.32293800   -0.62616000    1.60423900
 H                  6.56899000   -0.31717300    2.61794200
 C                  7.34679900   -0.27233000    0.56907600
 H                  6.98970900   -0.42425000   -0.44727500
 H                  7.65324100    0.76990400    0.68038700
 S                  8.85453300   -1.31483000    0.85319500
 C                 10.13278000   -0.47619500   -0.08019600
 C                  9.86920300    0.38086500   -1.15495900
 C                 11.46292600   -0.73811600    0.27829100
 C                 10.92420800    0.97360100   -1.84939800
 H                  8.85103600    0.58787100   -1.46184300
 C                 12.50843600   -0.15462800   -0.43144900
 H                 11.68026700   -1.39263500    1.11665300
 C                 12.24555900    0.70864800   -1.49603300
 H                 10.70476300    1.64015200   -2.67763900
 H                 13.53261800   -0.36750100   -0.14175500
 H                 13.06197100    1.16953900   -2.04199200
 P                 -3.64959600   -1.29196100   -0.19599900
 P                 -1.35029700    1.91645600    0.01797200
 Ni                -1.65406900   -0.29109300   -0.20499500
 C                 -3.82388600   -2.29064400    1.36585600
 C                 -4.81327300   -2.04774000    2.32661400
 C                 -2.86339000   -3.28033500    1.63448600
 C                 -4.84365700   -2.77306400    3.51964900
 H                 -5.56857400   -1.29075300    2.15198600
 C                 -2.90261300   -4.01328800    2.81747700
 H                 -2.08289600   -3.48772300    0.90998900
 C                 -3.89230100   -3.75889700    3.76902600
 H                 -5.61889800   -2.56631400    4.25104700
 H                 -2.15668100   -4.78106600    2.99836900
 H                 -3.91909300   -4.32495200    4.69463900
 C                 -5.28601900   -0.39192900   -0.25189600
 C                 -6.44274200   -0.92559200   -0.83736500
 C                 -5.35821800    0.88430100    0.32249300
 C                 -7.63505400   -0.20189000   -0.84807500
 H                 -6.42049100   -1.90932200   -1.29176800
 C                 -6.55288900    1.60351600    0.32420900
 H                 -4.47309000    1.32056400    0.77193300
 C                 -7.69518600    1.06345700   -0.26526500
 H                 -8.51838200   -0.63045400   -1.31168500
 H                 -6.58569800    2.58915200    0.77777800
 H                 -8.62357900    1.62577200   -0.27443900
 C                 -3.90670800   -2.55962100   -1.53393300
 C                 -3.54872800   -2.19069200   -2.84001600
 C                 -4.41951900   -3.84600700   -1.32140700
 C                 -3.71198000   -3.07558900   -3.90410700
 H                 -3.13793000   -1.20308200   -3.02634400
 C                 -4.56970200   -4.73760000   -2.38446100
 H                 -4.70869900   -4.15949900   -0.32487600
 C                 -4.21967900   -4.35510500   -3.67843300
 H                 -3.43356900   -2.76847300   -4.90743800
 H                 -4.96703000   -5.73086500   -2.19923600
 H                 -4.33844600   -5.04930800   -4.50425600
 C                 -2.13629400    2.73217800    1.49340500
 C                 -2.22938400    1.97178800    2.66875800
 C                 -2.65035400    4.03480400    1.49653100
 C                 -2.80172700    2.50482600    3.82192000
 H                 -1.85876700    0.95121500    2.67608000
 C                 -3.23887200    4.56352100    2.64627600
 H                 -2.60029700    4.64410500    0.60137600
 C                 -3.31180300    3.80344900    3.81262100
 H                 -2.85968400    1.90191900    4.72273500
 H                 -3.63805600    5.57300200    2.62873200
 H                 -3.76835800    4.21719400    4.70615800
 C                  0.42702100    2.45078600    0.19869000
 C                  1.31428600    2.12392300   -0.84059600
 C                  0.94614000    3.06602800    1.34434600
 C                  2.66995400    2.42634800   -0.74732700
 H                  0.94119700    1.63545700   -1.73595700
 C                  2.30902500    3.35650900    1.44452100
 H                  0.29067200    3.32897600    2.16643800
 C                  3.17452800    3.04271400    0.39992000
 H                  3.33430700    2.17593100   -1.56865400
 H                  2.68934400    3.83499700    2.34187300
 H                  4.23245000    3.27203200    0.47729500
 C                 -1.89728900    2.97896400   -1.40764300
 C                 -2.97127800    2.53115100   -2.18924400
 C                 -1.28744900    4.19645900   -1.74433400
 C                 -3.43099900    3.28176100   -3.27080000
 H                 -3.44926100    1.58809700   -1.94864100
 C                 -1.74200400    4.94383100   -2.83013000
 H                 -0.45067000    4.56554600   -1.16231100
 C                 -2.81583900    4.48965500   -3.59568900
 H                 -4.26544400    2.91759300   -3.86189800
 H                 -1.25564200    5.88259800   -3.07678700
 H                 -3.16767100    5.07195300   -4.44143200

104
NiI-1   SCF Done:  E(RM06) =  -4635.68398254
 C                  0.71040600    0.29989900   -0.54003100
 C                 -0.01116500   -1.85574300   -0.71658500
 H                  0.82967300    0.44391800   -1.61867800
 H                  1.07053700    1.16047500    0.01985800
 H                 -0.21741100   -2.85378300   -0.32830200
 H                  0.02895400   -1.85210000   -1.81002700
 C                  1.04725100   -1.05875700   -0.07374300
 C                  1.85553900   -1.44573500    0.95193200
 H                  1.84198700   -2.49375000    1.25458200
 C                  2.76060100   -0.55314000    1.73617900
 H                  2.64630300    0.49316400    1.43002000
 H                  2.55264200   -0.59620000    2.81140500
 O                  4.16356700   -0.93056700    1.67611900
 C                  4.78090300   -0.73539400    0.40484000
 H                  4.06635500   -0.97014900   -0.39634800
 H                  5.58747200   -1.46838100    0.34342600
 C                  5.29342500    0.66946900    0.24814300
 H                  4.56579600    1.44789100    0.47086600
 C                  6.51340100    1.06076000   -0.13446200
 H                  6.72096500    2.12774000   -0.18691300
 C                  7.66266800    0.17633700   -0.50975500
 H                  7.37759900   -0.86943600   -0.60143200
 H                  8.10570200    0.50403200   -1.45267500
 S                  8.97813800    0.34457200    0.78974200
 C                 10.45527100   -0.26871500   -0.01677400
 C                 10.43173400   -1.18570900   -1.07420000
 C                 11.68940600    0.17381100    0.48018000
 C                 11.62773600   -1.64222600   -1.62846000
 H                  9.49117200   -1.55360000   -1.46643700
 C                 12.87753900   -0.30110600   -0.06824100
 H                 11.72019900    0.89428600    1.29158300
 C                 12.85383600   -1.20754400   -1.12893100
 H                 11.59449300   -2.34930100   -2.45153700
 H                 13.82494000    0.05049100    0.32803000
 H                 13.78086300   -1.56951500   -1.56101900
 P                 -3.00923400   -1.68682400   -0.14463400
 P                 -1.97635700    1.88833300   -0.13745900
 Ni                -1.19606300   -0.26475500   -0.39396500
 C                 -2.90792000   -2.62005500    1.45189600
 C                 -3.99074600   -3.35971900    1.95180600
 C                 -1.72123100   -2.57764800    2.19558600
 C                 -3.88225800   -4.04787300    3.15829900
 H                 -4.92584300   -3.39676800    1.40483700
 C                 -1.61540500   -3.26569500    3.40430500
 H                 -0.87515300   -2.00605800    1.83247400
 C                 -2.69379800   -4.00358400    3.88743000
 H                 -4.72887600   -4.61670000    3.52945700
 H                 -0.68849300   -3.21973400    3.96689100
 H                 -2.61212500   -4.53762700    4.82872400
 C                 -4.79547000   -1.16815200   -0.14726500
 C                 -5.67997000   -1.49329300   -1.18290400
 C                 -5.26725800   -0.38649100    0.91798700
 C                 -7.00309800   -1.04938700   -1.15310700
 H                 -5.34845200   -2.09963400   -2.01725400
 C                 -6.58916700    0.04975900    0.94939700
 H                 -4.60367400   -0.12316100    1.73379600
 C                 -7.46234900   -0.27858800   -0.08814300
 H                 -7.67411400   -1.31462100   -1.96409200
 H                 -6.93618800    0.64773400    1.78591100
 H                 -8.49210800    0.06313000   -0.06406100
 C                 -2.97389300   -2.97352100   -1.47650000
 C                 -2.70473900   -2.54157000   -2.78310900
 C                 -3.20070900   -4.33549200   -1.25113200
 C                 -2.68634600   -3.44600300   -3.84251100
 H                 -2.49937800   -1.49313100   -2.97383400
 C                 -3.16797300   -5.24321100   -2.31058400
 H                 -3.39583300   -4.70088900   -0.25001100
 C                 -2.91715200   -4.80153900   -3.60804100
 H                 -2.48069400   -3.09304000   -4.84806900
 H                 -3.33825200   -6.29759900   -2.11718300
 H                 -2.89341400   -5.50909600   -4.43061500
 C                 -2.72125900    2.14856500    1.53438600
 C                 -2.09158700    1.50271100    2.60910700
 C                 -3.85636800    2.92768200    1.78603500
 C                 -2.57621900    1.64627300    3.90745000
 H                 -1.21884500    0.88322000    2.42916200
 C                 -4.34601400    3.06245200    3.08540300
 H                 -4.37468500    3.42373600    0.97454900
 C                 -3.70684300    2.42669500    4.14856500
 H                 -2.07529000    1.14158400    4.72718900
 H                 -5.23036400    3.66583600    3.26404300
 H                 -4.09007800    2.53367000    5.15821900
 C                 -0.69759100    3.22980000   -0.24253000
 C                 -0.07677400    3.45554600   -1.48066800
 C                 -0.29964700    3.99426500    0.85874800
 C                  0.90909900    4.42884400   -1.61333300
 H                 -0.36385900    2.87119300   -2.34922900
 C                  0.69267300    4.96804500    0.72464100
 H                 -0.76060700    3.84170500    1.82741000
 C                  1.29856600    5.18914000   -0.50908500
 H                  1.37587200    4.59209500   -2.57957500
 H                  0.98638800    5.55405000    1.58985600
 H                  2.06844300    5.94705300   -0.61240400
 C                 -3.20586000    2.50581100   -1.37396200
 C                 -3.76203800    1.60233700   -2.28579100
 C                 -3.55413100    3.86251600   -1.46922700
 C                 -4.66091700    2.03626200   -3.26060700
 H                 -3.48434600    0.55653100   -2.23890700
 C                 -4.45485900    4.29462100   -2.43903900
 H                 -3.11332000    4.58767300   -0.79450900
 C                 -5.01163400    3.38179600   -3.33628500
 H                 -5.08092100    1.32184400   -3.96114200
 H                 -4.71637200    5.34625400   -2.49900300
 H                 -5.70881000    3.72182700   -4.09532100

104
NiII-TS1   SCF Done:  E(RM06) =  -4635.64575863 
 C                  0.65195800   -0.44854700   -2.84927900
 C                  1.13388400   -1.56017500   -1.95760400
 H                  1.37457400   -0.11598400   -3.59600900
 H                  0.76802400   -1.43358100   -0.93208900
 H                  0.76590700   -2.53454200   -2.30691500
 O                  2.55943900   -1.69875800   -1.96865600
 C                  3.25334900   -0.72555100   -1.18038900
 H                  2.70159400    0.22308100   -1.18694900
 H                  4.20704600   -0.55079100   -1.68091200
 C                  3.44379500   -1.21157500    0.22928800
 H                  2.54906400   -1.62716000    0.68953400
 C                  4.56263000   -1.18255900    0.96081100
 H                  4.52824200   -1.58978500    1.96954700
 C                  5.89289200   -0.64046400    0.54377800
 H                  5.85793300   -0.08566700   -0.39181800
 H                  6.30061700    0.01128700    1.31908400
 S                  7.09774700   -2.05434300    0.34745300
 C                  8.65427200   -1.15826100    0.21601800
 C                  9.14197200   -0.77746700   -1.03915700
 C                  9.39769400   -0.86325200    1.36460000
 C                 10.35750000   -0.10209000   -1.14179800
 H                  8.57239800   -1.01202700   -1.93184100
 C                 10.61205600   -0.18697000    1.25711700
 H                  9.02730900   -1.16574000    2.33810900
 C                 11.09335600    0.19482000    0.00496900
 H                 10.72926000    0.18938300   -2.11889300
 H                 11.18306200    0.03759600    2.15237300
 H                 12.04012600    0.71875300   -0.07703600
 P                 -2.99806900   -1.41581800   -0.00565700
 P                 -0.99838100    1.93448700   -0.03236400
 Ni                -1.67627400    0.10776100   -1.11162300
 C                 -2.06090500   -2.56946200    1.10627100
 C                 -2.33914100   -2.70660600    2.47253700
 C                 -0.97101900   -3.27692600    0.57375800
 C                 -1.55654300   -3.53389700    3.27942300
 H                 -3.16565400   -2.16724700    2.91867300
 C                 -0.19704800   -4.11116200    1.37758900
 H                 -0.72860900   -3.18448600   -0.47825300
 C                 -0.48601600   -4.24100400    2.73631100
 H                 -1.79006100   -3.62492800    4.33566900
 H                  0.63505100   -4.65461700    0.94120100
 H                  0.12001500   -4.88546900    3.36495400
 C                 -4.41578400   -0.87610100    1.07383600
 C                 -5.48183000   -1.73358500    1.38747900
 C                 -4.42315500    0.41966200    1.60055400
 C                 -6.52405600   -1.30217600    2.20434900
 H                 -5.50195400   -2.74342800    0.99321600
 C                 -5.46534800    0.85241400    2.42200700
 H                 -3.61058400    1.09716000    1.37159800
 C                 -6.51912400   -0.00654100    2.72396000
 H                 -7.34120900   -1.97845700    2.43528700
 H                 -5.45136900    1.86214700    2.81972200
 H                 -7.33328900    0.32924200    3.35839600
 C                 -3.90831200   -2.56292200   -1.15958800
 C                 -4.86070500   -1.98584600   -2.01651800
 C                 -3.67583300   -3.93978500   -1.25870200
 C                 -5.56075300   -2.76176800   -2.93636400
 H                 -5.06893200   -0.92198300   -1.95856700
 C                 -4.37168600   -4.71620800   -2.18786800
 H                 -2.95895100   -4.42330700   -0.60649700
 C                 -5.31555800   -4.13257700   -3.02925100
 H                 -6.29685900   -2.29425700   -3.58299700
 H                 -4.17642800   -5.78268400   -2.24445800
 H                 -5.85708900   -4.73785900   -3.74912600
 C                 -0.98839700    1.92136300    1.82940000
 C                 -0.49766600    0.76961900    2.46137800
 C                 -1.44035600    2.98017200    2.62714900
 C                 -0.44096500    0.68553600    3.85131200
 H                 -0.16009700   -0.06980000    1.86229200
 C                 -1.40034800    2.88939800    4.01904000
 H                 -1.83187300    3.88132600    2.17029300
 C                 -0.89625200    1.74546400    4.63525700
 H                 -0.05154300   -0.21256000    4.31986100
 H                 -1.76215800    3.71756800    4.62061400
 H                 -0.86354300    1.67735400    5.71798300
 C                  0.69117200    2.62886000   -0.39724500
 C                  0.97509900    3.03547700   -1.71074500
 C                  1.70563200    2.72738300    0.56300600
 C                  2.22649700    3.54500200   -2.04659900
 H                  0.21053400    2.96379700   -2.47600500
 C                  2.96422100    3.22784200    0.22334700
 H                  1.52259400    2.42108400    1.58583600
 C                  3.22847300    3.64222100   -1.07977400
 H                  2.42032500    3.86211700   -3.06662900
 H                  3.73440000    3.29832100    0.98521900
 H                  4.20516300    4.03640800   -1.34202100
 C                 -2.08182300    3.38954700   -0.44444600
 C                 -3.38466900    3.14001400   -0.89645100
 C                 -1.65657400    4.72137300   -0.33177500
 C                 -4.24446000    4.18981900   -1.21793600
 H                 -3.72325100    2.11495000   -1.00415500
 C                 -2.51323100    5.77145500   -0.65924000
 H                 -0.65109100    4.94535300    0.00586300
 C                 -3.81006800    5.50911200   -1.10075400
 H                 -5.24982700    3.97491300   -1.56622700
 H                 -2.16538700    6.79579900   -0.56916600
 H                 -4.47491400    6.32790700   -1.35670400
 C                 -2.08357000   -0.27177500   -3.15821800
 C                 -1.27840400    0.75119200   -3.96520200
 C                 -0.56573800    0.15171500   -2.82306700
 H                 -0.95282000    0.49160400   -4.97133900
 H                 -1.65703100    1.76738800   -3.87327300
 H                 -2.98187200    0.15487000   -2.69627800
 H                 -2.23057900   -1.26608700   -3.56484600

104
NiII-1
 C                  1.59463000   -1.70648000    0.76969000
 C                  1.57581900   -1.01086000    2.10638800
 H                  2.37947700   -2.47149600    0.69217200
 H                  1.20195200    0.01760900    2.01632300
 H                  0.91928500   -1.53497500    2.81109100
 O                  2.84656500   -1.01302300    2.76589800
 C                  3.80599900   -0.14049300    2.17648800
 H                  3.37788500    0.87043100    2.09320300
 H                  4.05759600   -0.46781300    1.16210400
 C                  5.00322900   -0.10716700    3.07808900
 H                  4.75491300   -0.08915000    4.13790500
 C                  6.29221600   -0.06089600    2.73062500
 H                  7.03556500   -0.02090500    3.52447300
 C                  6.84679600   -0.05001300    1.34190900
 H                  6.08008400    0.04902900    0.57572600
 H                  7.56561800    0.76354900    1.22323200
 S                  7.78460700   -1.63640900    1.04217800
 C                  8.63799100   -1.23979300   -0.49330700
 C                  8.03837500   -1.52584400   -1.72500200
 C                  9.91639100   -0.67109100   -0.46259100
 C                  8.70952400   -1.23858800   -2.91294500
 H                  7.05102900   -1.97372900   -1.75245400
 C                 10.58360400   -0.38577500   -1.65304900
 H                 10.38762200   -0.45674900    0.49050300
 C                  9.98154100   -0.66795900   -2.87905400
 H                  8.23787900   -1.46410200   -3.86403300
 H                 11.57572700    0.05307900   -1.62105400
 H                 10.50357800   -0.44735200   -3.80454500
 P                 -3.42011400   -1.12501800   -0.17748800
 P                 -0.66491400    1.49284500   -0.18933200
 Ni                -1.05389100   -0.83141500   -0.42739200
 C                 -3.65217600   -1.89518300    1.49313000
 C                 -4.89502200   -1.91791200    2.14258200
 C                 -2.55162600   -2.49275500    2.12189000
 C                 -5.03102500   -2.52350600    3.39002700
 H                 -5.76190400   -1.46295800    1.67745300
 C                 -2.68989000   -3.09979100    3.37015400
 H                 -1.58381700   -2.48026200    1.63323700
 C                 -3.92906900   -3.11618400    4.00707900
 H                 -5.99979400   -2.53231900    3.87937400
 H                 -1.82628100   -3.55628200    3.84311000
 H                 -4.03680100   -3.58619600    4.97941100
 C                 -4.74993400    0.18019700   -0.17309000
 C                 -5.80887500    0.20484500   -1.08985100
 C                 -4.67433600    1.20138600    0.78622700
 C                 -6.76241600    1.22345700   -1.05039100
 H                 -5.90817200   -0.57302700   -1.83634200
 C                 -5.63259900    2.21085900    0.83111500
 H                 -3.86994100    1.20682200    1.51229800
 C                 -6.67957000    2.22843800   -0.09039800
 H                 -7.57549300    1.22097000   -1.76967500
 H                 -5.55850300    2.98551900    1.58726500
 H                 -7.42412300    3.01740300   -0.05743200
 C                 -4.10972000   -2.38206600   -1.35120300
 C                 -4.02817300   -2.12034400   -2.72776900
 C                 -4.66952800   -3.59383400   -0.93248800
 C                 -4.51583100   -3.03486500   -3.65770500
 H                 -3.58241200   -1.19582200   -3.07973500
 C                 -5.14690400   -4.51574900   -1.86590700
 H                 -4.73459100   -3.83151900    0.12246100
 C                 -5.07628300   -4.23848600   -3.22866200
 H                 -4.44914000   -2.81075900   -4.71759000
 H                 -5.57423100   -5.45208000   -1.52121600
 H                 -5.44912400   -4.95576700   -3.95271200
 C                 -1.35141800    2.39560500    1.27583000
 C                 -1.32296300    1.72196600    2.50549500
 C                 -1.87881700    3.69174500    1.23071800
 C                 -1.79063900    2.33605800    3.66574400
 H                 -0.94095100    0.70860200    2.55620500
 C                 -2.35456500    4.30299100    2.39071100
 H                 -1.92997100    4.23044500    0.29264500
 C                 -2.30789100    3.62997400    3.61093700
 H                 -1.75861200    1.79934300    4.60841000
 H                 -2.76297900    5.30725200    2.33786900
 H                 -2.67758900    4.10843900    4.51214800
 C                  1.09909500    2.07139600   -0.22718600
 C                  1.92117000    1.60271100   -1.26285500
 C                  1.62721300    2.98999800    0.68643400
 C                  3.23196300    2.05387100   -1.38915700
 H                  1.53325100    0.88916700   -1.98208700
 C                  2.94450400    3.43678600    0.56285400
 H                  1.01648400    3.36957500    1.49692500
 C                  3.74886900    2.97404600   -0.47556600
 H                  3.85095900    1.68434800   -2.20058100
 H                  3.33658500    4.15088900    1.28027700
 H                  4.77076500    3.32592800   -0.57410500
 C                 -1.31114600    2.38692800   -1.68414200
 C                 -2.22059600    1.73187400   -2.52263000
 C                 -0.88514300    3.67747300   -2.03552400
 C                 -2.71305700    2.35416500   -3.66973900
 H                 -2.53125300    0.72229100   -2.28308300
 C                 -1.37945000    4.30088000   -3.17884000
 H                 -0.15571300    4.19785400   -1.42540000
 C                 -2.29740600    3.64221300   -3.99775700
 H                 -3.41648400    1.82811300   -4.30723300
 H                 -1.04116900    5.30020100   -3.43380700
 H                 -2.67746600    4.12806800   -4.89069600
 C                 -0.89988600   -2.58031400   -1.32928300
 C                  0.63114700   -2.51192900   -1.40124800
 C                  0.72899800   -1.56812000   -0.24261500
 H                  1.18417400   -3.46269000   -1.30526700
 H                  0.94547400   -2.04151600   -2.34170800
 H                 -1.42700900   -2.50835800   -2.28428500
 H                 -1.27295400   -3.43333300   -0.75850400

70
NiIV-TS1   SCF Done:  E(RM06) =  -3599.68052262     
 C                  0.36323900   -3.22536400   -0.09691700
 C                 -0.99492800   -2.57960200    0.14622700
 C                  1.35355000   -2.61505900   -1.23887300
 C                  1.50308500   -1.07600300   -1.37591000
 C                 -1.89102200   -3.06346300    1.24493000
 H                 -2.47648000   -2.35148800    1.81426200
 H                 -1.55590000   -3.92016800    1.82390800
 C                 -2.27464000   -3.28749100   -0.20594500
 H                 -3.10678300   -2.70977700   -0.59329800
 H                 -2.20667600   -4.29387000   -0.61216200
 S                  4.34410400   -0.42293600   -1.50444200
 C                  5.33651800    0.53059900   -0.35597900
 C                  5.82410200    1.79483700   -0.71491100
 C                  5.64371400    0.02261800    0.91544100
 C                  6.60876500    2.52947700    0.17406000
 H                  5.58847900    2.20103500   -1.69288600
 C                  6.41393600    0.76654900    1.80683000
 H                  5.28295800   -0.96028400    1.20007400
 C                  6.90315600    2.02074300    1.43849800
 H                  6.98417100    3.50435700   -0.12184300
 H                  6.64152800    0.35980100    2.78743300
 H                  7.50963300    2.59541800    2.13119100
 C                  2.59869100   -3.40347300   -0.79889000
 H                  2.52013200   -4.44667300   -1.14179800
 H                  3.53525900   -2.98437800   -1.16100300
 C                  1.28681800   -3.27316200    1.12554700
 H                  1.19741900   -2.36807900    1.73741300
 H                  1.07654500   -4.13837200    1.76383200
 O                  2.63316300   -3.36448100    0.63483700
 H                  0.99114100   -3.00157000   -2.19421900
 H                  0.18199200   -4.24933100   -0.44608000
 H                  1.47976200   -0.79212800   -2.43140300
 C                  2.58208800   -0.36563400   -0.63640500
 H                  2.41623900    0.70849100   -0.57117700
 H                  2.75896400   -0.76138100    0.36248100
 Ni                -0.32094300   -0.95429800   -0.47674200
 P                 -1.91848700    0.44226300    0.01508000
 C                 -1.20377900    2.14618700    0.11186000
 C                 -2.86245400    0.24424100    1.57958500
 C                 -3.15635800    0.58631500   -1.34148600
 C                 -0.23664100    2.50152600   -0.83971800
 C                 -1.61146200    3.09632100    1.05601900
 C                 -4.23886300   -0.00608900    1.61089500
 C                 -2.14452500    0.26076300    2.78615900
 C                 -3.12845100   -0.33526700   -2.39456200
 C                 -4.09488100    1.62846900   -1.36771100
 C                  0.31136900    3.78185100   -0.84504200
 H                  0.08978300    1.77389400   -1.57516600
 C                 -1.05655400    4.37620800    1.05002500
 H                 -2.36075600    2.84827800    1.79794300
 C                 -4.88819000   -0.21811000    2.82806800
 H                 -4.81239300   -0.03888500    0.69230500
 C                 -2.79700200    0.05611400    3.99796800
 H                 -1.07300100    0.43309800    2.78031000
 C                 -4.03342100   -0.22655900   -3.45063600
 H                 -2.39255900   -1.13148200   -2.39320800
 C                 -4.99781900    1.73281500   -2.42217500
 H                 -4.11960600    2.36290100   -0.56974700
 C                 -0.09520200    4.72151600    0.10233700
 H                  1.05919300    4.04230000   -1.58684000
 H                 -1.38046200    5.10282900    1.78818700
 C                 -4.17205400   -0.18365200    4.02196000
 H                 -5.95621600   -0.40993000    2.83787500
 H                 -2.23038300    0.07753900    4.92310700
 C                 -4.96952800    0.80487800   -3.46457100
 H                 -4.00067300   -0.94559000   -4.26264700
 H                 -5.72006700    2.54267500   -2.43281300
 H                  0.33537100    5.71758700    0.10118000
 H                 -4.67954400   -0.34742200    4.96700100
 H                 -5.67186200    0.89124200   -4.28731100

70
NiIV-1   SCF Done:  E(RM06) =  -3599.72318193
 C                 -0.29097300    3.59185700   -0.51324000
 C                  0.59016600    2.53215800   -1.17891900
 C                 -1.67795800    2.94521800   -0.19102200
 C                 -1.68333800    1.54685400   -0.82938600
 C                  2.00585800    2.89203000   -1.54752100
 H                  2.79001500    2.14669700   -1.45959600
 H                  2.34737700    3.90377600   -1.33607500
 C                  0.96355200    2.70621000   -2.63265300
 H                  1.04786100    1.83189700   -3.27141500
 H                  0.60438100    3.59272300   -3.15252900
 S                 -4.45042900    1.11040400   -0.65533300
 C                 -5.46740000   -0.30769100   -0.26186700
 C                 -6.80281400   -0.27739200   -0.69470900
 C                 -5.01384500   -1.41875000    0.46049400
 C                 -7.66203500   -1.33269500   -0.40593800
 H                 -7.16809700    0.57272200   -1.26293100
 C                 -5.88147000   -2.47657900    0.73705700
 H                 -3.99188200   -1.46889700    0.81553000
 C                 -7.20681400   -2.44148100    0.31021700
 H                 -8.69104600   -1.29003100   -0.74929300
 H                 -5.51218000   -3.33039400    1.29697000
 H                 -7.87712600   -3.26574300    0.53029200
 C                 -1.72340700    2.97280300    1.35507100
 H                 -2.32642000    3.82551900    1.70039200
 H                 -2.11967700    2.07024000    1.82084700
 C                  0.21827900    4.02911800    0.87019800
 H                  1.30128600    3.96820800    0.98339600
 H                 -0.09950100    5.05963200    1.09354100
 O                 -0.37676700    3.13391500    1.80966100
 H                 -2.50222700    3.56141400   -0.57307900
 H                 -0.38314600    4.47163800   -1.16367300
 H                 -1.79725100    1.65582800   -1.91491400
 C                 -2.69560800    0.53653100   -0.33174800
 H                 -2.58656100   -0.41102500   -0.86434300
 H                 -2.60641500    0.34195100    0.73725600
 Ni                 0.09159200    0.77309700   -0.62871600
 P                  1.93328000   -0.56055300   -0.07677200
 C                  1.13432000   -1.93044000    0.87335500
 C                  3.15000800    0.17432800    1.09447900
 C                  2.93777100   -1.44173100   -1.35018900
 C                  0.04436400   -2.57601600    0.26826000
 C                  1.52098100   -2.31563400    2.16179700
 C                  4.50203100   -0.18772200    1.12930000
 C                  2.67896300    1.14794800    1.98850600
 C                  3.20605900   -0.78347500   -2.55825100
 C                  3.42870300   -2.74095200   -1.16136300
 C                 -0.63199900   -3.59657600    0.93189500
 H                 -0.27137200   -2.28680700   -0.73015500
 C                  0.83672500   -3.33350600    2.82746100
 H                  2.35536900   -1.82618100    2.65073100
 C                  5.36632400    0.40705100    2.04833200
 H                  4.88809200   -0.93122000    0.44139000
 C                  3.54360100    1.73032700    2.91287000
 H                  1.63872500    1.45821900    1.95729000
 C                  3.96169800   -1.40549400   -3.55069900
 H                  2.82303500    0.21656500   -2.72908900
 C                  4.17785600   -3.36361500   -2.15829900
 H                  3.22347800   -3.27289400   -0.23891100
 C                 -0.23730800   -3.97673200    2.21529400
 H                 -1.46892600   -4.09061300    0.44898100
 H                  1.14768200   -3.62379600    3.82596700
 C                  4.88895700    1.36252100    2.94393600
 H                  6.41303200    0.12044800    2.06353800
 H                  3.16632000    2.47897100    3.60214900
 C                  4.44791300   -2.69693200   -3.35320300
 H                  4.16201600   -0.88304200   -4.48057700
 H                  4.54924700   -4.37118700   -2.00075000
 H                 -0.76648700   -4.76866700    2.73525500
 H                  5.56293000    1.82294400    3.65921000
 H                  5.02972500   -3.18434300   -4.12882800

129
I-TS1-1   SCF Done:  E(RM06) =  -4385.35835269  
 C                 -1.24260100   -1.03572100   -1.22612200
 C                 -1.59438300   -1.31301500    0.62227800
 H                 -1.71776500   -0.15271700   -1.64159200
 H                 -0.38711500   -1.40865500   -1.77905200
 H                 -1.01287700   -1.90759600    1.31834800
 H                 -2.26998000   -0.59278900    1.07267300
 C                 -2.11112400   -1.99913100   -0.56586500
 C                 -2.89446900   -3.02804300   -0.86102900
 H                 -3.38197400   -3.57472700   -0.05495700
 C                 -3.15628500   -3.52591900   -2.25528600
 H                 -2.67060700   -2.87760600   -2.99735200
 H                 -2.75022800   -4.53548200   -2.37538100
 O                 -4.54628100   -3.66175300   -2.55365700
 C                 -5.21795700   -2.41493400   -2.73525200
 H                 -4.67086200   -1.81378400   -3.48004800
 H                 -5.23094800   -1.84181700   -1.80251600
 C                 -6.59682900   -2.71237100   -3.23996500
 H                 -6.62962100   -3.48382700   -4.00711700
 C                 -7.74186500   -2.12501700   -2.88223800
 H                 -8.65857600   -2.45511400   -3.36675100
 C                 -7.91524200   -1.03511200   -1.87318700
 H                 -6.97134800   -0.62932800   -1.51415800
 H                 -8.50935800   -0.21923700   -2.28998100
 S                 -8.87071600   -1.69786900   -0.41226800
 C                 -9.27094200   -0.16860800    0.45033300
 C                 -8.37239200    0.37433300    1.37574200
 C                -10.49547300    0.46825000    0.21966700
 C                 -8.69371200    1.54810600    2.05581200
 H                 -7.42631400   -0.12145700    1.56396300
 C                -10.81370400    1.64013500    0.90485000
 H                -11.19634900    0.04596100   -0.49222900
 C                 -9.91380500    2.18199900    1.82209300
 H                 -7.99074400    1.96416200    2.77028900
 H                -11.76583500    2.12794000    0.72185700
 H                -10.16343100    3.09382600    2.35497500
 Rh                 0.00489000    0.26580300    0.23942600
 Cl                -1.88152300    1.89391400    0.37951400
 P                  1.41658800    2.09067100    0.16507300
 O                  2.92653200    1.80133700   -0.38135500
 O                  1.80794000    2.94454000    1.50691700
 O                  0.94685700    3.36358500   -0.76548300
 C                  4.58290100    3.45895700    0.27209000
 H                  4.32632900    3.32083900    1.31434700
 C                  5.59544400    4.34279900   -0.10293200
 H                  6.12549800    4.89053200    0.67044600
 C                  5.94256800    4.53253200   -1.44390700
 C                  5.24118900    3.80167700   -2.41200900
 H                  5.49110200    3.92347700   -3.46206300
 C                  4.22647200    2.91783000   -2.05734100
 H                  3.69063200    2.35387500   -2.81180900
 C                  3.89959600    2.75628100   -0.71412400
 C                  0.65077000    2.59881200    3.59087500
 H                  1.08353800    1.60681700    3.65650100
 C                 -0.17225600    3.08953000    4.60044800
 H                 -0.38391900    2.46142300    5.46102000
 C                 -0.72681600    4.37451700    4.52946500
 C                 -0.42620400    5.15820100    3.41068000
 H                 -0.83678700    6.16033600    3.33230700
 C                  0.39438800    4.68178700    2.38887200
 H                  0.62674300    5.29570800    1.52652600
 C                  0.92112700    3.40053600    2.48621200
 C                 -0.47925400    4.38089800   -2.35510500
 H                 -0.66343400    5.15998700   -1.62399700
 C                 -1.06852200    4.42453800   -3.61296600
 H                 -1.71748500    5.25952200   -3.86139100
 C                 -0.84857700    3.41323100   -4.55946300
 C                 -0.00836800    2.35816000   -4.19801100
 H                  0.18689700    1.55973500   -4.90771100
 C                  0.60067500    2.30235200   -2.94201300
 H                  1.25319500    1.47364000   -2.69591800
 C                  0.35288200    3.31453600   -2.02053000
 C                 -1.62169800    4.88716500    5.63068400
 H                 -2.54082500    4.29635800    5.70216700
 H                 -1.12868800    4.82977900    6.60617100
 H                 -1.90875200    5.92708900    5.46139500
 C                 -1.49482500    3.47675500   -5.92138700
 H                 -1.29733000    2.57192900   -6.50044300
 H                 -2.58019300    3.59388400   -5.84361600
 H                 -1.12315300    4.32879300   -6.50061500
 C                  7.03306900    5.49435900   -1.84578100
 H                  6.63133900    6.32722500   -2.43241700
 H                  7.53624400    5.91631700   -0.97329000
 H                  7.79044200    5.00445000   -2.46556100
 P                  1.67201600   -1.19814500    0.21856000
 O                  2.92431000   -0.81219200    1.18774800
 O                  2.26901500   -1.46636200   -1.26901700
 O                  1.36113200   -2.76871000    0.61643100
 C                  4.22002300   -1.33839300    1.30197200
 C                  4.45912200   -2.67380000    1.60818900
 C                  5.27481900   -0.43880900    1.18268500
 C                  5.77504600   -3.10537700    1.77404300
 H                  3.64357200   -3.37508500    1.72289500
 C                  6.58069100   -0.88752300    1.35672700
 H                  5.06634800    0.59985000    0.95892900
 C                  6.85734100   -2.22872400    1.65003800
 H                  5.95521800   -4.14939400    2.01212900
 H                  7.39752900   -0.17775900    1.26401500
 C                  0.95672800   -3.30143400    1.83751800
 C                  0.98853100   -2.60141500    3.04037500
 C                  0.51828300   -4.62543000    1.80465900
 C                  0.56669300   -3.23857100    4.20941600
 H                  1.33119600   -1.57550700    3.08022200
 C                  0.10859200   -5.24217500    2.98049600
 H                  0.50114800   -5.15777500    0.86044300
 C                  0.12261700   -4.56220500    4.20682300
 H                  0.59081000   -2.68226300    5.14149900
 H                 -0.23209000   -6.27280400    2.94267800
 C                  3.06982700   -2.49112000   -1.79792400
 C                  2.51591500   -3.73266500   -2.09225000
 C                  4.38661300   -2.20031400   -2.13083800
 C                  3.30903300   -4.69981100   -2.70496900
 H                  1.48065300   -3.93628800   -1.84887600
 C                  5.16432300   -3.17986500   -2.74601900
 H                  4.79487800   -1.22030400   -1.91373400
 C                  4.64537400   -4.44577700   -3.03839500
 H                  2.87443400   -5.66867300   -2.93320100
 H                  6.19322000   -2.94901100   -3.00483600
 C                  8.27765300   -2.71134200    1.80755200
 H                  8.90218100   -1.96479000    2.30513200
 H                  8.32525200   -3.63482500    2.38912000
 H                  8.73556600   -2.91581200    0.83312000
 C                 -0.31815900   -5.24930100    5.47526400
 H                 -0.36305100   -4.55091500    6.31351300
 H                 -1.30809300   -5.70149800    5.36178200
 H                  0.37061000   -6.05483700    5.75157300
 C                  5.49999000   -5.51282700   -3.67593400
 H                  5.87085500   -6.22138000   -2.92675300
 H                  4.93690500   -6.09155400   -4.41305700
 H                  6.37061600   -5.08319000   -4.17648600

83
I-TS1-2   SCF Done:  E(RM06) =  -3005.81823299   
 C                 -2.91896400    0.33064200   -2.13733900
 C                 -2.28306400   -1.41220000   -2.25190100
 H                 -3.33889200    0.84604100   -1.27929900
 H                 -2.53985800    0.97183800   -2.92749700
 H                 -1.56907400   -1.56311900   -3.05368800
 H                 -2.23173100   -2.11880600   -1.42818100
 C                 -3.59268800   -0.89343500   -2.58743400
 C                 -4.81058000   -1.33806000   -2.86298900
 H                 -4.95464000   -2.40112500   -3.04928700
 C                 -6.04896600   -0.49621500   -2.79185800
 H                 -5.79529900    0.57068700   -2.74542000
 H                 -6.69092100   -0.65552300   -3.66182600
 O                 -6.87489900   -0.84805600   -1.66871200
 C                 -6.31572500   -0.52702900   -0.39389900
 H                 -7.18005200   -0.42712700    0.27266500
 H                 -5.82576500    0.45227500   -0.43154700
 C                 -5.41144400   -1.60043300    0.15525200
 H                 -5.78081800   -2.61114700   -0.00831800
 C                 -4.28620200   -1.45200300    0.86188100
 H                 -3.79851900   -2.34453100    1.24879400
 C                 -3.66062100   -0.15240000    1.25141800
 H                 -4.06786800    0.70632700    0.72148200
 H                 -3.78704500    0.02682900    2.32268300
 S                 -1.79308000   -0.14716600    1.07324800
 C                 -1.51511000    1.43242000    1.91394300
 C                 -1.59275600    2.64514600    1.22663600
 C                 -1.27157200    1.41117200    3.28910700
 C                 -1.43625800    3.84104000    1.92484400
 H                 -1.76581700    2.65172300    0.15680200
 C                 -1.11161400    2.61266000    3.97852200
 H                 -1.20764300    0.46654000    3.81757900
 C                 -1.19669100    3.82672800    3.29882300
 H                 -1.49711800    4.78351900    1.39122400
 H                 -0.91946300    2.59637200    5.04624200
 H                 -1.07280300    4.76034800    3.83747600
 Rh                -0.87272600    0.07113200   -1.13266400
 P                  1.25319300   -0.18061300   -0.36204400
 O                  1.56586200   -0.64951100    1.20325600
 O                  2.41092900    0.97815900   -0.42238600
 O                  2.03398400   -1.31852900   -1.23758300
 C                  1.15368200   -1.79258200    1.86983200
 C                  1.27918700   -1.76725600    3.25978900
 C                  0.67093000   -2.93474700    1.23525000
 C                  0.90913400   -2.87844800    4.00812900
 H                  1.66335400   -0.87371700    3.73939300
 C                  0.29815000   -4.03870100    2.00563200
 H                  0.58178600   -2.97570100    0.15716200
 C                  0.40705500   -4.03685700    3.39792300
 H                  1.01299000   -2.84358600    5.08904700
 H                 -0.08121900   -4.92133700    1.49911200
 C                  3.41707400   -1.53075300   -1.31227500
 C                  4.12743200   -0.96844600   -2.36985700
 C                  4.05231900   -2.35569500   -0.39261300
 C                  5.48661400   -1.23563600   -2.49682700
 H                  3.61572900   -0.33198800   -3.08217500
 C                  5.41707200   -2.61236400   -0.53474100
 H                  3.49103200   -2.80263000    0.41909800
 C                  6.15813000   -2.05955000   -1.58259100
 H                  6.03547600   -0.79422700   -3.32391700
 H                  5.90782300   -3.25878300    0.18682000
 C                  2.27851800    2.33021000   -0.11719000
 C                  2.72708900    2.79138400    1.11742100
 C                  1.81215400    3.21755600   -1.08079800
 C                  2.70804100    4.15827300    1.38132700
 H                  3.10321800    2.08635100    1.85005000
 C                  1.79777200    4.58304500   -0.79765700
 H                  1.47821500    2.83848300   -2.03972300
 C                  2.24560500    5.07872600    0.43161600
 H                  3.06764400    4.51475300    2.34225500
 H                  1.44027700    5.27356000   -1.55592300
 C                  0.01740500   -5.23872100    4.22272700
 H                  0.89049000   -5.69394700    4.70268100
 H                 -0.67973100   -4.96824400    5.02186600
 H                 -0.45903500   -6.00655600    3.60935400
 C                  7.63281700   -2.33844500   -1.73743500
 H                  8.00430800   -2.98279400   -0.93777500
 H                  7.84754100   -2.83259900   -2.69059600
 H                  8.21777700   -1.41325600   -1.71971100
 C                  2.21657400    6.55588500    0.73791400
 H                  3.11232000    6.87099300    1.28006500
 H                  2.14677300    7.15319500   -0.17400500
 H                  1.35529100    6.81388400    1.36454100
 Cl                 0.12854600    0.59258600   -3.32111800
 
83
I-TS1-3   SCF Done:  E(RM06) =  -3005.81803670 
 C                 -1.16869300   -2.15800400   -0.97492100
 C                 -0.66874600   -2.62748500    0.55691700
 H                 -2.10294200   -1.64779100   -1.18019200
 H                 -0.37309000   -1.96973100   -1.68578300
 H                  0.40206200   -2.67361100    0.70465800
 H                 -1.26108500   -2.44272100    1.44916700
 C                 -1.25098400   -3.51319600   -0.43333500
 C                 -1.76931900   -4.71186100   -0.63975300
 H                 -1.68610900   -5.47205500    0.13522100
 C                 -2.59330600   -5.06133700   -1.84535400
 H                 -2.47458600   -4.30174400   -2.62874700
 H                 -2.29938400   -6.02875100   -2.26011900
 O                 -3.98451200   -5.21456200   -1.52540600
 C                 -4.64762000   -4.00595600   -1.14848400
 H                 -5.70078400   -4.17504700   -1.40075700
 H                 -4.29940100   -3.17328600   -1.76999600
 C                 -4.54871700   -3.70811900    0.32537700
 H                 -4.59782600   -4.59671000    0.95202300
 C                 -4.49076500   -2.51929700    0.93437500
 H                 -4.50131600   -2.50231400    2.02245300
 C                 -4.49297300   -1.17727400    0.27372900
 H                 -4.31960000   -1.21872900   -0.80030500
 H                 -5.45140700   -0.67819100    0.43851500
 S                 -3.26010300    0.00030000    1.04915500
 C                 -3.92799600    1.53802500    0.37840100
 C                 -3.68245800    1.91886700   -0.94222900
 C                 -4.72739900    2.33014400    1.20410700
 C                 -4.24721100    3.09226700   -1.43692200
 H                 -3.04154500    1.31301000   -1.57179000
 C                 -5.28496300    3.50660100    0.70309000
 H                 -4.90922200    2.03463700    2.23136200
 C                 -5.04789100    3.88735900   -0.61615000
 H                 -4.05332200    3.38935600   -2.46237900
 H                 -5.90126900    4.12434500    1.34801400
 H                 -5.48106900    4.80372200   -1.00345000
 Rh                -0.77204200   -0.16014100    0.40514700
 P                  1.34463500    0.00471900   -0.14736200
 O                  2.45115500    0.70944500    0.84896300
 O                  1.78858700    0.79889500   -1.51251900
 O                  2.03474900   -1.43423000   -0.52470000
 C                  2.51364000    0.58771000    2.23170500
 C                  2.95305500    1.70415100    2.94064700
 C                  2.22401800   -0.59757100    2.90037600
 C                  3.09344000    1.63027200    4.32120800
 H                  3.17204900    2.62098100    2.40513400
 C                  2.36273400   -0.65077000    4.28937400
 H                  1.89461300   -1.47495100    2.35701500
 C                  2.79851400    0.45331700    5.02466600
 H                  3.43378600    2.50782000    4.86364500
 H                  2.12931000   -1.57893900    4.80254200
 C                  3.31208100   -1.64224800   -1.06214900
 C                  3.45478800   -1.78650800   -2.43947000
 C                  4.40570100   -1.78293600   -0.21735600
 C                  4.71040800   -2.06903900   -2.96814500
 H                  2.59100000   -1.67701200   -3.08501600
 C                  5.65800600   -2.06470700   -0.76457700
 H                  4.28220700   -1.68073800    0.85452400
 C                  5.83472200   -2.21231600   -2.14336500
 H                  4.81721400   -2.17987700   -4.04346700
 H                  6.50972200   -2.17202700   -0.09971000
 C                  1.49351700    2.11828200   -1.85260500
 C                  2.32728600    3.14806700   -1.43285200
 C                  0.41798700    2.37467500   -2.69764800
 C                  2.06454400    4.45071900   -1.85484000
 H                  3.17162000    2.92970700   -0.79010700
 C                  0.17076400    3.68090500   -3.11017000
 H                 -0.21113500    1.55570800   -3.02784300
 C                  0.98463800    4.74273500   -2.69451900
 H                  2.71790300    5.25263300   -1.52425000
 H                 -0.66998700    3.87648400   -3.76951600
 C                  2.95328500    0.39217900    6.52410900
 H                  3.98813000    0.58225300    6.82745000
 H                  2.33251300    1.14512500    7.02023500
 H                  2.66645400   -0.58605000    6.91594300
 C                  7.18647400   -2.52975600   -2.73348400
 H                  7.97242500   -2.49387800   -1.97613500
 H                  7.20093200   -3.53034000   -3.17872700
 H                  7.45210700   -1.82415900   -3.52651500
 C                  0.69072000    6.15694900   -3.12999900
 H                  1.53179700    6.82242500   -2.92346900
 H                  0.47264500    6.21104600   -4.20053500
 H                 -0.18254800    6.55853300   -2.60428400
 Cl                -0.65731500    2.07271500    1.30989900

83
I-TS1-4   SCF Done:  E(RM06) =  -3005.78645925  
 C                  0.79031200   -2.76147900   -0.40797000
 C                  1.38553900   -2.41888800    1.18370900
 H                  0.29918100   -1.98694900   -0.98637200
 H                  1.28968500   -3.53719800   -0.97779700
 H                  2.21241600   -3.00523800    1.57130900
 H                  1.24185600   -1.44042800    1.62788100
 C                  0.16817400   -3.15170800    0.84593700
 C                 -0.87809000   -3.76443700    1.37627500
 H                 -0.97352100   -3.82044600    2.45948200
 C                 -1.96969000   -4.42364500    0.57952200
 H                 -1.80015400   -4.29163100   -0.49578700
 H                 -1.98596700   -5.49880700    0.78188500
 O                 -3.27154600   -3.96317200    0.95912800
 C                 -3.61331400   -2.66701400    0.45641900
 H                 -2.71915400   -2.03021000    0.41758800
 H                 -4.28936100   -2.22792400    1.19176900
 C                 -4.25593500   -2.76345600   -0.90024700
 H                 -3.79453400   -3.48250400   -1.57475900
 C                 -5.30356000   -2.06689400   -1.35110700
 H                 -5.65808000   -2.26358900   -2.36083200
 C                 -6.06182300   -1.01579900   -0.60419700
 H                 -5.57151700   -0.70862800    0.31804000
 H                 -6.20798100   -0.13360300   -1.23049300
 S                 -7.76382200   -1.66099800   -0.18734800
 C                 -8.59175900   -0.14117100    0.31084200
 C                 -8.53568600    0.28859500    1.64153100
 C                 -9.32134100    0.60105800   -0.62485400
 C                 -9.19564200    1.45425600    2.02828000
 H                 -7.98090300   -0.29020500    2.37198400
 C                 -9.98153500    1.76486200   -0.23285900
 H                 -9.37413400    0.26586800   -1.65495600
 C                 -9.91880800    2.19371900    1.09266700
 H                 -9.14787400    1.78087300    3.06213400
 H                -10.54706800    2.33372800   -0.96393400
 H                -10.43521900    3.09857300    1.39633500
 Rh                 2.89189300   -1.57570200   -0.43939600
 P                  2.03798300    0.42166700   -0.57269700
 O                  3.24053800    1.47384600   -1.03557600
 O                  1.35727600    1.24960400    0.66383400
 O                  0.87371100    0.67582800   -1.66697900
 C                  4.52978300    0.96461000   -1.01066600
 C                  5.58055300    1.83012800   -0.74196800
 C                  4.76306600   -0.40332400   -1.21907000
 C                  6.87408000    1.32009900   -0.66960100
 H                  5.38104400    2.88137500   -0.56887800
 C                  6.07586300   -0.89116200   -1.13353500
 H                  4.03429700   -0.99145900   -1.85506600
 C                  7.14639000   -0.04535700   -0.85080500
 H                  7.69212800    2.00125300   -0.45441300
 H                  6.24491000   -1.94758600   -1.30619200
 C                  0.19764600    1.87976200   -1.94154400
 C                 -1.09033400    2.05095000   -1.44808200
 C                  0.78305300    2.83084400   -2.76668700
 C                 -1.79590600    3.20316000   -1.78411100
 H                 -1.53301500    1.28884500   -0.81684300
 C                  0.06179000    3.97995600   -3.08995300
 H                  1.78260500    2.67439000   -3.15444300
 C                 -1.23384200    4.18879600   -2.60624800
 H                 -2.80380900    3.33445200   -1.40159500
 H                  0.51891900    4.72218300   -3.73714200
 C                  1.96424500    1.69172200    1.84043800
 C                  1.35258900    2.77190000    2.47232700
 C                  3.08931300    1.09203600    2.39396200
 C                  1.87790200    3.25111500    3.66690100
 H                  0.47643200    3.22605400    2.02300600
 C                  3.60399300    1.59145200    3.59205700
 H                  3.56241400    0.24554800    1.90806400
 C                  3.01410600    2.67278500    4.25039200
 H                  1.39503300    4.09431600    4.15239500
 H                  4.48436200    1.11911100    4.01684800
 C                  8.55768700   -0.56742000   -0.74838600
 H                  9.22010200   -0.06826900   -1.46241700
 H                  8.97275800   -0.39368300    0.24955400
 H                  8.60066300   -1.64036300   -0.94454100
 C                 -2.00110700    5.44308800   -2.94285100
 H                 -1.99024700    6.14938000   -2.10520000
 H                 -1.57234000    5.95465000   -3.80728600
 H                 -3.04936300    5.22480200   -3.16402600
 C                  3.57118300    3.20576100    5.54715300
 H                  2.84501800    3.11214200    6.36125600
 H                  4.47467600    2.66918400    5.84443800
 H                  3.82408500    4.26770000    5.46635000
 Cl                 4.05674700   -3.77355200   -0.43657500
  
129
II-TS1-1   SCF Done:  E(RM06) =  -4385.35352361     
 C                  1.60148300    1.41528000   -2.66470600
 C                  2.02763100    0.40188500   -3.70412500
 H                  2.39034500    1.77839300   -2.00510000
 H                  0.88968000    2.17261400   -2.96392000
 H                  1.72933600    0.57540000   -4.73476800
 H                  3.03853700    0.02560200   -3.58124800
 C                  0.99314700   -0.08710000   -2.78460200
 C                 -0.05044700   -0.89142200   -3.01844700
 H                  0.02387000   -1.50173200   -3.92055300
 C                 -1.29830100   -1.15146800   -2.24034300
 H                 -1.24741500   -0.74157900   -1.22932200
 H                 -2.15546200   -0.69386700   -2.75642200
 O                 -1.47698100   -2.57297500   -2.18854900
 C                 -2.77980900   -2.97415200   -1.76235700
 H                 -3.05597500   -2.45786000   -0.83604100
 H                 -2.68325700   -4.03842300   -1.52545600
 C                 -3.80624800   -2.80442300   -2.84888100
 H                 -3.46063900   -3.12222100   -3.83148700
 C                 -5.06139800   -2.35848100   -2.73827900
 H                 -5.68524700   -2.35440900   -3.62924200
 C                 -5.73608100   -1.88080200   -1.48854400
 H                 -5.02674000   -1.57179300   -0.72305700
 H                 -6.40328400   -1.04730100   -1.71360400
 S                 -6.78094900   -3.26108500   -0.82544400
 C                 -7.84165100   -2.46305600    0.37687800
 C                 -7.57648500   -1.20919400    0.93916600
 C                 -8.97969200   -3.17271600    0.78740300
 C                 -8.44429300   -0.67549400    1.89325800
 H                 -6.70028400   -0.64314900    0.64755500
 C                 -9.83110800   -2.63709800    1.74883600
 H                 -9.20263000   -4.14152800    0.35097000
 C                 -9.57076800   -1.38373700    2.30524200
 H                 -8.22802200    0.29975500    2.31802900
 H                -10.70762200   -3.19902800    2.05570300
 H                -10.23991700   -0.96505700    3.04951800
 Rh                 1.22473200    0.46705100   -0.52849300
 P                  3.03416300   -1.01634900   -0.44098900
 O                  3.06941000   -2.23421200    0.65524000
 O                  4.51380000   -0.38984500   -0.12292400
 O                  3.41376000   -1.75947800   -1.84349300
 C                  2.01808900   -3.00395700    1.14235000
 C                  2.16185100   -3.49390400    2.43886900
 C                  0.90410600   -3.33928200    0.38162700
 C                  1.18009800   -4.31977200    2.97331000
 H                  3.03643800   -3.21960000    3.01759000
 C                 -0.07582900   -4.16283100    0.94037900
 H                  0.77704500   -2.96809900   -0.62802500
 C                  0.03975700   -4.66934600    2.23654200
 H                  1.30215900   -4.69575200    3.98515300
 H                 -0.94432600   -4.41596000    0.34065900
 C                  4.47669300   -2.64978100   -2.05202700
 C                  5.71248400   -2.16224200   -2.46547500
 C                  4.26057800   -4.01578700   -1.91437000
 C                  6.74090300   -3.06088100   -2.73800400
 H                  5.86546300   -1.09442100   -2.56674200
 C                  5.30186200   -4.90080200   -2.19053700
 H                  3.29039200   -4.38204800   -1.59872800
 C                  6.55696800   -4.44311800   -2.60618900
 H                  7.70510100   -2.67664500   -3.05792400
 H                  5.12939700   -5.96711800   -2.07880500
 C                  5.05828900    0.03652100    1.08847400
 C                  5.09932800    1.39615500    1.37024800
 C                  5.65175400   -0.88580500    1.94616100
 C                  5.73103000    1.83315300    2.53357300
 H                  4.64165000    2.10126000    0.68616100
 C                  6.27520300   -0.43190400    3.10543900
 H                  5.62886000   -1.94069600    1.70181700
 C                  6.32476100    0.93164700    3.42314800
 H                  5.76162800    2.89716800    2.74804800
 H                  6.73744300   -1.15465500    3.77175000
 C                 -1.02950100   -5.54837200    2.83696400
 H                 -0.60046600   -6.43578300    3.31182000
 H                 -1.59501600   -5.01507900    3.60900900
 H                 -1.74272000   -5.88408500    2.08093300
 C                  7.67144900   -5.40676600   -2.93093400
 H                  8.64478400   -5.01035600   -2.63020100
 H                  7.52844400   -6.36784200   -2.43169700
 H                  7.72299600   -5.60351900   -4.00784600
 C                  6.98610300    1.40500900    4.69381600
 H                  7.15504400    2.48402000    4.67960000
 H                  6.36644500    1.18118700    5.56922800
 H                  7.95103900    0.91466900    4.85174000
 Cl                 1.34373700    0.37401000    1.89458300
 P                 -0.40140100    2.11397900   -0.37247900
 O                  0.06388300    3.64248200   -0.73926700
 O                 -1.58052500    1.97832100   -1.49179600
 O                 -1.19042200    2.49806800    1.01317300
 C                 -1.86783900    1.67830900    1.91015600
 C                 -2.55070700    0.52890400    1.52636300
 C                 -1.90311200    2.11057800    3.23308600
 C                 -3.25196100   -0.19930100    2.48881600
 H                 -2.54436700    0.19642400    0.49553500
 C                 -2.61367200    1.37623600    4.17620300
 H                 -1.37116400    3.01344000    3.51142100
 C                 -3.29803300    0.20475800    3.82588200
 H                 -3.77681300   -1.09962600    2.18356600
 H                 -2.63361300    1.72165100    5.20566500
 C                  1.06189600    4.42190400   -0.16708600
 C                  1.41969800    5.56422100   -0.88271800
 C                  1.66765800    4.13465900    1.05088400
 C                  2.38845200    6.41940100   -0.37108600
 H                  0.93072200    5.77381100   -1.82771200
 C                  2.64166500    5.00569800    1.54520400
 H                  1.40005900    3.24876700    1.61353200
 C                  3.01995200    6.15830000    0.85325300
 H                  2.65657500    7.30833700   -0.93507100
 H                  3.10884100    4.77321500    2.49735500
 C                 -2.52726200    2.94572600   -1.86658600
 C                 -3.67189300    3.14949800   -1.10307100
 C                 -2.33877500    3.63011600   -3.06133300
 C                 -4.62891100    4.06047600   -1.54548900
 H                 -3.82262000    2.59768900   -0.18307600
 C                 -3.30762300    4.53560800   -3.48971500
 H                 -1.44818200    3.44896100   -3.65221500
 C                 -4.46563500    4.77145200   -2.74038900
 H                 -5.52245200    4.21506800   -0.94781200
 H                 -3.15689800    5.06514200   -4.42567300
 C                  4.07368700    7.09331500    1.39361100
 H                  4.96121500    7.10839800    0.75197300
 H                  3.70466100    8.12208200    1.45084000
 H                  4.39440900    6.79771200    2.39488300
 C                 -4.03695400   -0.60481200    4.86247600
 H                 -4.84656900   -1.18642700    4.41527300
 H                 -3.36607500   -1.31247100    5.36256100
 H                 -4.46754100    0.03358700    5.63830100
 C                 -5.49929600    5.77322600   -3.19131800
 H                 -5.38614400    6.72372500   -2.65797300
 H                 -5.41216400    5.98630000   -4.25909000
 H                 -6.51482700    5.41692000   -2.99904700

83
II-TS1-2   SCF Done:  E(RM06) =  -3005.81902856
 C                  0.41424600    0.77974100   -2.57931800
 C                  1.05112300    0.08472400   -3.76798300
 H                  1.07165700    1.44906100   -2.02180900
 H                 -0.59395500    1.15302600   -2.69839100
 H                  0.53612200    0.13493500   -4.72363100
 H                  2.12993700    0.20409000   -3.83513400
 C                  0.51084900   -0.83231500   -2.76054300
 C                 -0.06087300   -2.03689600   -2.87993500
 H                  0.12896600   -2.54903500   -3.82548000
 C                 -0.88112100   -2.83828800   -1.91338000
 H                 -0.93112600   -2.35041800   -0.93987000
 O                 -0.42082500   -4.18867200   -1.76241600
 C                  0.79905700   -4.33575600   -1.02608600
 H                  0.85254400   -3.58936800   -0.22879200
 C                  2.00494600   -4.30390300   -1.92464200
 H                  1.92059700   -4.94886700   -2.79777400
 C                  3.13247800   -3.60422400   -1.77190900
 H                  3.90180300   -3.69604500   -2.53550800
 C                  3.46825700   -2.66885900   -0.65184600
 H                  2.87364900   -2.81024100    0.24625300
 H                  4.52511800   -2.75073300   -0.39594600
 S                  3.22860000   -0.91122700   -1.23132000
 C                  4.45135100    0.03048500   -0.30489700
 C                  4.93008600   -0.34899300    0.95101600
 C                  4.92818900    1.19566800   -0.91565100
 C                  5.89168900    0.43706000    1.58559600
 H                  4.55452900   -1.23668700    1.44153700
 C                  5.87434800    1.98319800   -0.26432200
 H                  4.56884600    1.48381800   -1.89813300
 C                  6.36223000    1.60390400    0.98606700
 H                  6.26347800    0.13674400    2.55989500
 H                  6.23814000    2.88649800   -0.74299000
 H                  7.10644400    2.21298300    1.48842600
 Rh                 0.88166400   -0.27529400   -0.52916700
 Cl                 1.52700800   -0.65680200    1.77110900
 P                 -1.12807100    0.43900500    0.09026500
 O                 -1.41487900    2.05271900   -0.01111100
 O                 -2.34545100   -0.05088900   -0.88100700
 O                 -1.72659200    0.24887800    1.61077800
 C                 -1.90858800   -0.92710900    2.33328400
 C                 -2.39332500   -2.09679300    1.75971800
 C                 -1.66431900   -0.86279200    3.70373300
 C                 -2.60998000   -3.21458800    2.56937400
 H                 -2.61128200   -2.14635200    0.70034100
 C                 -1.89568600   -1.98098400    4.49487300
 H                 -1.28824300    0.05870700    4.13321800
 C                 -2.36807600   -3.18164800    3.94391500
 H                 -2.98285600   -4.12558400    2.11092400
 H                 -1.69895600   -1.92168500    5.56163600
 C                 -0.60083300    3.09377200    0.41886300
 C                 -0.69284900    4.28482600   -0.29796100
 C                  0.23507700    3.00034100    1.52747100
 C                  0.06103900    5.38498000    0.09910500
 H                 -1.35159000    4.33898400   -1.15783400
 C                  0.98947500    4.11205800    1.90389000
 H                  0.31081300    2.07719400    2.08886200
 C                  0.91718600    5.32152000    1.20618900
 H                 -0.01753400    6.30865200   -0.46693800
 H                  1.64547500    4.02761000    2.76517500
 C                 -3.63490000    0.46337500   -1.05896200
 C                 -4.42744200    0.91971500   -0.00765200
 C                 -4.12907200    0.44275200   -2.35820200
 C                 -5.71938300    1.36348100   -0.27836800
 H                 -4.04857400    0.93225800    1.00579100
 C                 -5.42672300    0.88644700   -2.60780000
 H                 -3.50061200    0.07629000   -3.16236700
 C                 -6.24527400    1.35675700   -1.57642600
 H                 -6.33172500    1.71905500    0.54542100
 H                 -5.80393100    0.86406300   -3.62579300
 C                  1.71035900    6.52740000    1.64577800
 H                  2.60059800    6.23825600    2.20917600
 H                  2.03167300    7.12969300    0.79190900
 H                  1.11364500    7.18007700    2.29334000
 C                 -2.60876500   -4.38783000    4.81763600
 H                 -2.94844600   -5.24470100    4.23189700
 H                 -1.69786100   -4.68569500    5.34684500
 H                 -3.36755800   -4.18400200    5.58038400
 C                 -7.64604300    1.84914900   -1.84376800
 H                 -7.73409700    2.92346200   -1.64980000
 H                 -7.94015600    1.67544400   -2.88107400
 H                 -8.37593500    1.34861600   -1.20013300
 H                 -1.89972500   -2.94879500   -2.30139800
 H                  0.72915900   -5.32144700   -0.55247800

83
II-TS1-3   SCF Done:  E(RM06) =  -3005.82126333
 C                 -2.66306200   -2.38105200    1.87493100
 C                 -3.41707600   -3.39638900    1.05007800
 H                 -3.08054500   -1.37589100    1.95655100
 H                 -2.18580000   -2.73696700    2.77836000
 H                 -3.71638200   -4.32697600    1.53049000
 H                 -4.21232500   -2.96762900    0.44137700
 C                 -2.05871100   -3.32585500    0.50009700
 C                 -1.27603500   -4.27977000   -0.01757300
 H                 -1.78883500   -5.20207400   -0.30478900
 C                  0.18585400   -4.25144800   -0.34901800
 H                  0.64248100   -3.32116200   -0.01008100
 O                  0.46497400   -4.46274400   -1.74555100
 C                  0.12626000   -3.37238800   -2.60803100
 H                  0.33727700   -2.41839200   -2.11549700
 C                 -1.29109900   -3.46023200   -3.10588300
 H                 -1.57279400   -4.45186900   -3.45597200
 C                 -2.20774500   -2.49105700   -3.17269000
 H                 -3.19603500   -2.74365700   -3.54981600
 C                 -2.03868700   -1.06151200   -2.76017300
 H                 -1.01004400   -0.71750800   -2.74674200
 H                 -2.62215000   -0.41060000   -3.41210600
 S                 -2.75506300   -0.81815000   -1.05076800
 C                 -3.30652700    0.90224300   -1.04795300
 C                 -2.80494600    1.88310700   -1.90540400
 C                 -4.33086900    1.21454200   -0.14696600
 C                 -3.33306300    3.17373100   -1.85795000
 H                 -2.00552800    1.65893900   -2.59745300
 C                 -4.84022100    2.50959700   -0.09743100
 H                 -4.73526800    0.45005700    0.50824300
 C                 -4.34547300    3.49250200   -0.95518000
 H                 -2.94241100    3.93106800   -2.52973400
 H                 -5.63481700    2.74406100    0.60313300
 H                 -4.74986300    4.49864400   -0.92237800
 Rh                -1.12847400   -1.31255500    0.63203700
 Cl                 0.42762700   -1.88183000    2.44211200
 P                  0.51217500    0.18130800   -0.03535100
 O                  1.06002700    1.32140300    1.01758600
 O                  1.95920500   -0.41894800   -0.51313100
 O                  0.18846300    1.03478400   -1.39793000
 C                  1.05943000    1.91706700   -2.05192200
 C                  1.80214300    1.46116900   -3.13796900
 C                  1.11640400    3.24980900   -1.66275000
 C                  2.60848700    2.35565200   -3.83505800
 H                  1.74646000    0.41919200   -3.43068200
 C                  1.93216900    4.13245400   -2.37198100
 H                  0.52578900    3.59677900   -0.82315500
 C                  2.69097600    3.70526300   -3.46560300
 H                  3.18508000    1.99594400   -4.68247800
 H                  1.97278400    5.17304900   -2.06463200
 C                  0.33406700    1.90404700    2.05320100
 C                  0.95636500    2.00022300    3.29570400
 C                 -0.93194600    2.44355900    1.85495400
 C                  0.29810600    2.63553400    4.34278500
 H                  1.94363300    1.57453600    3.43252200
 C                 -1.58121200    3.07060700    2.92058600
 H                 -1.41031100    2.38781500    0.88462100
 C                 -0.98385200    3.17959300    4.17849800
 H                  0.79072700    2.70598700    5.30832100
 H                 -2.57024900    3.48783300    2.75749200
 C                  3.14184600   -0.69415800    0.16943500
 C                  3.92763100    0.32966400    0.68904200
 C                  3.57924200   -2.01456400    0.21564900
 C                  5.14881100    0.01406200    1.28410100
 H                  3.59272800    1.35654500    0.62471400
 C                  4.80418000   -2.30958400    0.80683300
 H                  2.96485900   -2.79745800   -0.21354300
 C                  5.60847700   -1.30462400    1.35935600
 H                  5.75729200    0.81756600    1.68883400
 H                  5.13799100   -3.34266400    0.83917800
 C                 -1.69095000    3.84919500    5.33085000
 H                 -2.60234200    4.35344500    5.00230800
 H                 -1.97412200    3.12187000    6.09934700
 H                 -1.05146900    4.59274400    5.81593400
 C                  3.57543600    4.65883500   -4.23002600
 H                  4.62881300    4.36906600   -4.15694100
 H                  3.32217200    4.67222100   -5.29476800
 H                  3.48476400    5.67926400   -3.85187900
 C                  6.91744400   -1.63992500    2.03031600
 H                  6.75703700   -1.99488900    3.05468600
 H                  7.45176000   -2.43120400    1.49751300
 H                  7.57367500   -0.76826700    2.08752400
 H                  0.69314400   -5.08501600    0.14718700
 H                  0.81042000   -3.46285000   -3.45960700

83
II-TS1-4   SCF Done:  E(RM06) =  -3005.78374169   
 C                  0.95825600    0.21984100   -3.47051100
 C                  1.79142000   -1.04344200   -3.46257500
 H                  1.45588300    1.13446600   -3.15244900
 H                  0.19654800    0.37827900   -4.22298900
 H                  1.71024400   -1.71234500   -4.31535900
 H                  2.79850300   -0.92644900   -3.07312900
 C                  0.63909200   -1.03164000   -2.53749600
 C                 -0.28882800   -1.99468200   -2.31013200
 H                  0.03681600   -3.02262700   -2.47673000
 C                 -1.69464800   -1.85613900   -1.82983200
 H                 -2.01780900   -0.81359700   -1.81686200
 H                 -2.35212700   -2.41297600   -2.51475300
 O                 -1.79834900   -2.42400600   -0.51307400
 C                 -3.10796200   -2.30433700    0.04723800
 H                 -3.41952800   -1.25373900    0.05320300
 H                 -2.99305900   -2.61876600    1.08958500
 C                 -4.11656000   -3.19079000   -0.62831300
 H                 -3.77813500   -4.21427300   -0.78386700
 C                 -5.35313900   -2.86893100   -1.02167500
 H                 -5.97537900   -3.64816700   -1.45632400
 C                 -6.00467100   -1.52401100   -0.90464400
 H                 -5.28153800   -0.72008400   -0.78088900
 H                 -6.61636300   -1.32136200   -1.78546900
 S                 -7.13763100   -1.54747500    0.56236700
 C                 -8.09685100   -0.04450100    0.39295600
 C                 -7.73236400    1.02378200   -0.43422100
 C                 -9.25761100    0.05732000    1.17394800
 C                 -8.52433200    2.17207800   -0.47919500
 H                 -6.83622500    0.97667800   -1.04067400
 C                -10.03318800    1.21171000    1.13066700
 H                 -9.55679600   -0.76822400    1.81253000
 C                 -9.67311600    2.27543900    0.30156100
 H                 -8.23010900    2.99171100   -1.12729700
 H                -10.92788300    1.27473000    1.74208700
 H                -10.28229200    3.17246700    0.26514400
 Rh                 0.49404700    0.55534400   -1.06980900
 P                  2.35051700   -0.19418800   -0.16937100
 O                  2.58870800    0.41237800    1.34160900
 O                  3.84573300    0.08143900   -0.78954000
 O                  2.47794200   -1.80052600    0.01621100
 C                  1.58770200    1.05839200    2.07333600
 C                  1.92355500    2.25675700    2.69746300
 C                  0.32073900    0.50479100    2.23545700
 C                  0.97483900    2.90711800    3.47949900
 H                  2.91794200    2.66794900    2.56568900
 C                 -0.62274100    1.18123300    3.01274500
 H                  0.07126600   -0.44764600    1.78028400
 C                 -0.31626700    2.38628600    3.64903700
 H                  1.24353100    3.84079100    3.96513600
 H                 -1.61038600    0.74659700    3.13097700
 C                  3.53986000   -2.50410300    0.60562600
 C                  4.52637200   -3.05099400   -0.20766200
 C                  3.54632400   -2.71835400    1.97856400
 C                  5.53316500   -3.81979000    0.37020300
 H                  4.50279600   -2.87823000   -1.27721900
 C                  4.56337200   -3.48964200    2.54002400
 H                  2.76472600   -2.29461700    2.59832300
 C                  5.57119900   -4.05401400    1.75069600
 H                  6.30268500   -4.24543500   -0.26714700
 H                  4.56632900   -3.65576800    3.61310300
 C                  4.47104000    1.33238100   -0.82897800
 C                  4.27481400    2.17786600   -1.91377300
 C                  5.35154400    1.67883200    0.19269900
 C                  4.96147800    3.39171200   -1.96527500
 H                  3.60659100    1.88789800   -2.71617900
 C                  6.03015100    2.89176400    0.12382900
 H                  5.50353800    1.00066200    1.02412600
 C                  5.84545000    3.77228700   -0.95118600
 H                  4.80578700    4.04833400   -2.81575400
 H                  6.71880400    3.15621300    0.92103700
 C                 -1.33262300    3.11065400    4.49599300
 H                 -0.96309100    3.26814400    5.51416500
 H                 -1.56276100    4.09821700    4.08324600
 H                 -2.26828000    2.55196600    4.56237400
 C                  6.64961200   -4.91565400    2.35925800
 H                  7.61247300   -4.76187600    1.86507500
 H                  6.77771900   -4.70606800    3.42363500
 H                  6.40534500   -5.97970800    2.26348900
 C                  6.57723300    5.09035500   -0.99997600
 H                  6.45535000    5.58127700   -1.96782000
 H                  6.20628600    5.77754800   -0.23186900
 H                  7.64855200    4.96003200   -0.82069100
 Cl                -1.57234600    1.74577600   -1.78702400

129
I-TS2'   SCF Done:  E(RM06) =  -4385.34409038
 Rh                -0.02876100   -1.37895300   -0.77909500
 Cl                -0.63951000   -0.31930600   -2.94411800
 P                 -2.10543600   -0.41907600    0.20288000
 O                 -2.55022000    1.08696000   -0.23077500
 O                 -1.93999200   -0.36264500    1.83148300
 O                 -3.53228100   -1.25601600    0.17864600
 C                 -3.74255300    2.62601800   -1.57365200
 H                 -2.83513600    2.74169800   -2.15481700
 C                 -4.89002100    3.34869800   -1.87914000
 H                 -4.86925100    4.04177100   -2.71537100
 C                 -6.06769300    3.19665400   -1.13402400
 C                 -6.05050500    2.29447300   -0.06798200
 H                 -6.94607800    2.15368500    0.52974600
 C                 -4.90597400    1.56486900    0.25973200
 H                 -4.92293200    0.87931400    1.09623400
 C                 -3.75594700    1.73392200   -0.50262700
 C                 -3.67189700   -0.95708400    3.40267200
 H                 -3.62743800   -1.98181300    3.05330400
 C                 -4.53275000   -0.58718600    4.43310700
 H                 -5.16849000   -1.34279500    4.88542000
 C                 -4.59176100    0.73340800    4.89742300
 C                 -3.75717900    1.67956600    4.29273300
 H                 -3.78187200    2.71105700    4.63094600
 C                 -2.89040300    1.32816300    3.25865900
 H                 -2.24983000    2.06937500    2.79465200
 C                 -2.85878300    0.00952900    2.81901800
 C                 -4.11305800   -1.33171400   -2.20449600
 H                 -3.24130900   -0.75555100   -2.49487000
 C                 -5.00384100   -1.78304400   -3.18114500
 H                 -4.80838600   -1.52709600   -4.21815300
 C                 -6.12665900   -2.54768500   -2.85765600
 C                 -6.33635500   -2.85664500   -1.50604400
 H                 -7.19959300   -3.45043600   -1.21876300
 C                 -5.46160600   -2.41914400   -0.51858400
 H                 -5.63071100   -2.66059100    0.52497200
 C                 -4.34981100   -1.65512700   -0.87394200
 C                 -1.03563400   -3.19149300   -1.08397100
 C                 -0.45567800   -3.90172000    0.12046100
 C                  1.70234200   -2.37849800   -1.55869500
 C                  2.14038300   -2.60294400   -0.21154800
 C                 -0.50648200   -5.21471200    0.38034000
 H                 -0.03350000   -5.63435100    1.26426400
 H                 -1.03997000   -5.90844700   -0.26268600
 C                  0.29308000   -2.91291300    0.93701500
 H                 -0.31714100   -2.17297500    1.45511800
 H                  0.97782900   -3.30730000    1.68093900
 C                 -5.50644100    1.11294900    6.03542700
 H                 -5.70601900    2.18680300    6.04781900
 H                 -6.46464200    0.59061500    5.97154000
 H                 -5.06251500    0.85210500    7.00281700
 C                 -7.08660800   -3.02971500   -3.91723300
 H                 -6.77781500   -2.70486600   -4.91304400
 H                 -7.15348400   -4.12253500   -3.92932700
 H                 -8.09882900   -2.65064800   -3.74228900
 C                 -7.30487200    3.98977900   -1.47511500
 H                 -8.14470800    3.71564700   -0.83307100
 H                 -7.13411300    5.06516400   -1.35819000
 H                 -7.61058600    3.82699800   -2.51345400
 C                  2.75492400   -3.89718800    0.27081700
 H                  2.97165100   -3.85454000    1.33712000
 H                  2.12685400   -4.76730900    0.08423500
 S                  4.33851400   -4.29660400   -0.61063500
 C                  5.50451500   -3.11425500    0.08513700
 C                  5.90723500   -2.00778600   -0.66978500
 C                  6.07278100   -3.33867700    1.34478400
 C                  6.86520400   -1.12889200   -0.16384500
 H                  5.47471300   -1.83611400   -1.64892000
 C                  7.02319300   -2.45285600    1.84903400
 H                  5.77978500   -4.20818400    1.92325900
 C                  7.42201400   -1.34800700    1.09536800
 H                  7.17269200   -0.27303600   -0.75574800
 H                  7.46156200   -2.63380700    2.82519800
 H                  8.16849300   -0.66431400    1.48634600
 C                  1.48044700   -3.55938500   -2.49568100
 H                  2.26991500   -3.55778100   -3.25234900
 H                  1.54344000   -4.51636800   -1.96487200
 C                 -0.88834100   -3.84239500   -2.45989300
 H                 -0.92358700   -4.93912000   -2.34412900
 H                 -1.72910900   -3.54925400   -3.08938000
 O                  0.26549700   -3.50356300   -3.22317600
 H                 -2.09717600   -3.00486900   -0.92558800
 P                  1.34464000    0.72412100   -0.30481000
 O                  0.47885800    2.08724000   -0.06610000
 O                  2.33592800    1.00295200   -1.55932300
 O                  2.50174500    0.79791100    0.89866800
 C                  0.85759300    3.43321200    0.01551000
 C                  1.36333800    3.95632900    1.19897300
 C                  0.62903800    4.25303900   -1.08593100
 C                  1.65757700    5.31869300    1.26772400
 H                  1.51852600    3.31618700    2.05890900
 C                  0.92613500    5.60919600   -0.99808500
 H                  0.22053300    3.82711100   -1.99512900
 C                  1.44878200    6.16724500    0.17673800
 H                  2.05286200    5.72419200    2.19424000
 H                  0.74573000    6.24508200   -1.85997000
 C                  2.38277700    0.36557900    2.21347600
 C                  1.22063900    0.51111300    2.96421300
 C                  3.52619900   -0.18812800    2.79149800
 C                  1.20729800    0.08263800    4.29400700
 H                  0.33067700    0.95017400    2.53280000
 C                  3.49672100   -0.59900500    4.11898700
 H                  4.42730800   -0.28678500    2.19704300
 C                  2.33628800   -0.47567300    4.89675300
 H                  0.29382800    0.19813700    4.86929700
 H                  4.39424300   -1.02498400    4.55830800
 C                  3.26081900    1.98796900   -1.91932400
 C                  4.26660500    2.43002800   -1.06744900
 C                  3.18473800    2.45167100   -3.23072000
 C                  5.18717700    3.36757400   -1.53962000
 H                  4.33158900    2.05322500   -0.05602800
 C                  4.11578900    3.37994900   -3.68335500
 H                  2.40084700    2.07976100   -3.88083800
 C                  5.13217500    3.86042500   -2.84615000
 H                  5.96784600    3.71458400   -0.86918200
 H                  4.04981700    3.73610500   -4.70743300
 C                  1.77535700    7.63810500    0.25119900
 H                  0.92040600    8.25319500   -0.04583000
 H                  2.06518300    7.93282800    1.26202000
 H                  2.60206700    7.89562300   -0.41932200
 C                  2.31941500   -0.93088800    6.33489300
 H                  1.35669300   -0.72524400    6.80733100
 H                  2.50667400   -2.00676600    6.41587000
 H                  3.09434700   -0.42813500    6.92228000
 C                  6.12352400    4.88232600   -3.34516400
 H                  6.56082500    4.58236100   -4.30217300
 H                  5.64517100    5.85494300   -3.50389700
 H                  6.93965500    5.02902800   -2.63435800
 H                  2.57813500   -1.74732200    0.28856200
 H                  2.15017700   -1.51722000   -2.04743800

129
I-4'   SCF Done:  E(RM06) =  -4385.38043433
 Rh                -0.08012000   -1.39730300   -0.60058400
 Cl                -0.63943700   -0.63305600   -2.78910100
 P                 -2.21152000   -0.24938500    0.30520200
 O                 -2.77697700    1.08721400   -0.45486600
 O                 -1.94498400    0.27510200    1.83412100
 O                 -3.59661500   -1.10582100    0.62122200
 C                 -4.09906600    1.99217700   -2.20258100
 H                 -3.20754900    1.98409900   -2.81901900
 C                 -5.30704600    2.47640800   -2.69234800
 H                 -5.35013300    2.85232700   -3.71060500
 C                 -6.46363900    2.48564700   -1.90084500
 C                 -6.36199100    1.99989400   -0.59475600
 H                 -7.23807600    2.00028700    0.04703000
 C                 -5.15673400    1.51707600   -0.08223900
 H                 -5.10607400    1.15552000    0.93622600
 C                 -4.02956700    1.50857000   -0.89711000
 C                 -3.61297300    0.35732800    3.57535400
 H                 -3.61761600   -0.72568200    3.61265900
 C                 -4.41254300    1.10780000    4.43610000
 H                 -5.04885000    0.59154400    5.14892600
 C                 -4.41145700    2.50741400    4.39916500
 C                 -3.57808000    3.13906200    3.46831000
 H                 -3.55702800    4.22355800    3.41601700
 C                 -2.77132000    2.40563500    2.60103100
 H                 -2.13051900    2.90396500    1.88315000
 C                 -2.79990400    1.01560400    2.65893800
 C                 -4.30973100   -1.89233400   -1.58883300
 H                 -3.66081400   -1.19816200   -2.11040000
 C                 -5.11868700   -2.76453300   -2.32055900
 H                 -5.08179600   -2.72025600   -3.40472700
 C                 -5.96750100   -3.68004300   -1.69477200
 C                 -5.98271300   -3.70146900   -0.29284900
 H                 -6.63240000   -4.40076600    0.22594800
 C                 -5.18143900   -2.84556100    0.45333000
 H                 -5.19732500   -2.86740600    1.53740200
 C                 -4.34244000   -1.94182100   -0.19920300
 C                 -0.98374000   -3.27620500   -0.78483000
 C                 -0.32298300   -4.01057100    0.37317100
 C                  1.63666300   -2.50747000   -1.16289100
 C                  2.04938000   -2.97565500    0.25093800
 C                 -0.67620100   -5.23135500    0.78168900
 H                 -0.20864000   -5.69887500    1.64497100
 H                 -1.45265100   -5.80295200    0.28046000
 C                  0.74676500   -3.20343800    1.08104700
 H                  0.32014100   -2.20718000    1.36345500
 H                  0.98454000   -3.62610000    2.06293800
 C                 -5.25785500    3.31251400    5.35382100
 H                 -5.59107800    4.24989600    4.90146800
 H                 -6.14270800    2.75637400    5.67231900
 H                 -4.69500500    3.57264100    6.25756700
 C                 -6.84537700   -4.61479100   -2.48982500
 H                 -6.68984100   -4.49261600   -3.56379800
 H                 -6.64388100   -5.66158800   -2.24059400
 H                 -7.90629800   -4.43713800   -2.28495600
 C                 -7.77342400    2.99070600   -2.45355700
 H                 -8.51610100    3.12500400   -1.66406700
 H                 -7.64942200    3.94907600   -2.96628200
 H                 -8.19261300    2.28976800   -3.18387000
 C                  2.95354100   -4.21231500    0.38042300
 H                  3.20969500   -4.36336700    1.43124300
 H                  2.45681600   -5.12435000    0.04726900
 S                  4.52839200   -4.17776200   -0.58179200
 C                  5.56053100   -3.05658900    0.37404700
 C                  6.06877200   -1.90657300   -0.23900800
 C                  5.93335600   -3.35773700    1.69002400
 C                  6.94266200   -1.06933900    0.45611700
 H                  5.78026800   -1.66480400   -1.25600300
 C                  6.78947700   -2.50767300    2.38646100
 H                  5.56440800   -4.26030500    2.16554200
 C                  7.30089500   -1.36387200    1.77028200
 H                  7.33380500   -0.18219700   -0.03138000
 H                  7.07172300   -2.74938800    3.40631600
 H                  7.97706900   -0.70989000    2.31123500
 C                  1.45257500   -3.62779500   -2.20855100
 H                  2.23405800   -3.53492900   -2.96621500
 H                  1.56681000   -4.61997200   -1.75256600
 C                 -0.89813100   -3.93291700   -2.16024200
 H                 -0.94720700   -5.02935500   -2.03144000
 H                 -1.75505300   -3.63074100   -2.76410100
 O                  0.23960100   -3.60874800   -2.94060800
 H                 -2.04215900   -3.14769100   -0.55689700
 P                  1.35022400    0.70116800   -0.33186800
 O                  0.50105600    2.10065400   -0.27490200
 O                  2.33741900    0.81229600   -1.61159400
 O                  2.50182000    0.90475800    0.85612500
 C                  0.89785400    3.43293200   -0.43925100
 C                  1.48682400    4.13357300    0.60603400
 C                  0.60816400    4.06260300   -1.64650300
 C                  1.80384800    5.48072400    0.42578300
 H                  1.68987800    3.64031400    1.54928300
 C                  0.92873200    5.40642400   -1.80684900
 H                  0.13516600    3.50004600   -2.44351800
 C                  1.53536000    6.13963200   -0.77758500
 H                  2.26629200    6.02539700    1.24343900
 H                  0.70166500    5.89412800   -2.75049200
 C                  2.35482500    0.64447200    2.21312000
 C                  1.19253600    0.93443700    2.92048500
 C                  3.46682100    0.11962800    2.87281200
 C                  1.14832500    0.68270200    4.29412800
 H                  0.32530000    1.34562800    2.42048000
 C                  3.40704400   -0.11337300    4.24182100
 H                  4.36618100   -0.09805500    2.30808500
 C                  2.24700400    0.16182800    4.98063600
 H                  0.23541000    0.90989200    4.83620500
 H                  4.28047100   -0.51839600    4.74496800
 C                  3.31334300    1.69445700   -2.08241800
 C                  4.32231600    2.21350300   -1.27928200
 C                  3.28197900    1.96714000   -3.44868500
 C                  5.29326900    3.03245900   -1.85983400
 H                  4.35273700    1.98733300   -0.22249800
 C                  4.26205400    2.77932100   -4.00768300
 H                  2.49325400    1.53990600   -4.05754000
 C                  5.28567000    3.33068000   -3.22470600
 H                  6.07573300    3.44108400   -1.22728000
 H                  4.22961600    2.98715200   -5.07341800
 C                  1.88275700    7.59453100   -0.97383600
 H                  1.00324400    8.18006600   -1.25966600
 H                  2.29594800    8.03415400   -0.06363100
 H                  2.62287900    7.72199300   -1.77070500
 C                  2.19942300   -0.09580900    6.46630800
 H                  1.23001300    0.17775700    6.88799300
 H                  2.37671900   -1.15174200    6.69492100
 H                  2.96725800    0.47770400    6.99560700
 C                  6.34227900    4.21026200   -3.84602700
 H                  6.90306600    3.67538000   -4.61956000
 H                  5.89905900    5.08922700   -4.32516400
 H                  7.05787600    4.56306300   -3.10040100
 H                  2.58147100   -2.14927500    0.73081600
 H                  2.33970200   -1.77412600   -1.55175400
 
83
I-TS4-1   SCF Done:  E(RM06) =  -3005.84266051
Rh                -1.00702600    0.51266100   -0.65767800
 Cl                -1.10913000   -1.13218900   -2.46338100
 P                  1.11283900   -0.42861000   -0.12472000
 O                  2.07445200   -0.60479200   -1.42101100
 O                  1.14187100   -1.96859900    0.41544600
 O                  2.11557200    0.19435300    1.03377500
 C                  2.93703400   -2.57518200   -2.47359900
 H                  1.97024100   -2.70884600   -2.94487500
 C                  3.99007600   -3.44794000   -2.72777300
 H                  3.83446800   -4.27723400   -3.41188600
 C                  5.24168700   -3.27808200   -2.11965600
 C                  5.40467400   -2.19815500   -1.24778000
 H                  6.36402800   -2.03897300   -0.76471200
 C                  4.36088600   -1.30993400   -0.98304000
 H                  4.50991800   -0.47190300   -0.31328800
 C                  3.13316400   -1.51037600   -1.59996200
 C                  0.18941200   -1.85742000    2.66592500
 H                  0.48284100   -0.82235600    2.78881200
 C                 -0.45923200   -2.53015900    3.70473000
 H                 -0.67195700   -1.99026900    4.62258800
 C                 -0.82718100   -3.87279500    3.59290300
 C                 -0.52474000   -4.53471000    2.39391000
 H                 -0.79813300   -5.57900600    2.27387600
 C                  0.11331300   -3.88152000    1.34662100
 H                  0.33920500   -4.39594800    0.41942900
 C                  0.46518500   -2.54047300    1.48679600
 C                  3.08075100    2.17572700   -0.04513500
 H                  2.78973000    1.84635400   -1.03466700
 C                  3.77606100    3.37680200    0.11148800
 H                  4.00786400    3.96206800   -0.77332400
 C                  4.18143000    3.83451300    1.36700800
 C                  3.86612200    3.04356300    2.48113000
 H                  4.17059600    3.36723700    3.47249400
 C                  3.16980900    1.84863000    2.34733900
 H                  2.92861400    1.24271700    3.21379200
 C                  2.77181300    1.41955800    1.08150400
 C                 -3.87560700   -0.85567000    0.24875800
 C                 -3.12751300    0.44721800   -0.01402400
 C                 -5.06329900   -1.28095800   -0.66683300
 C                 -4.79531300   -1.40706300   -2.14108000
 H                 -3.90873700   -1.96684300   -2.42926000
 C                 -2.57912500    1.11951800    1.14243700
 H                 -2.90366600    2.13539900    1.32055900
 H                 -2.39634500    0.54620500    2.04410400
 C                 -3.05639400    1.17102200   -1.21119000
 H                 -2.96557600    2.25057800   -1.18538500
 H                 -3.43047900    0.74819800   -2.13206300
 C                 -1.52469600   -4.59721500    4.71734100
 H                 -2.49199600   -4.99528300    4.39450100
 H                 -0.93292500   -5.44721900    5.07224300
 H                 -1.70288000   -3.93704000    5.56880300
 C                  4.93291000    5.13242200    1.53091500
 H                  5.13617700    5.60169200    0.56598900
 H                  4.36582000    5.84810600    2.13535300
 H                  5.89180500    4.97850500    2.03610700
 C                  6.37178500   -4.23573500   -2.40580800
 H                  6.11201000   -5.25771100   -2.11123900
 H                  6.61043600   -4.26314000   -3.47382900
 H                  7.27998900   -3.95522600   -1.86827000
 C                 -5.59389800   -0.92069600   -3.08974400
 H                 -5.38256200   -1.07405200   -4.14397600
 C                 -3.08196500   -2.16387800    0.39493500
 H                 -2.35099300   -2.28353800   -0.40495800
 H                 -2.57109900   -2.23057800    1.35746800
 C                 -5.33506600   -2.66341500   -0.03622500
 H                 -5.95516300   -2.55434500    0.86402700
 H                 -5.83496800   -3.35363400   -0.71905500
 O                 -4.05896200   -3.21640200    0.31063100
 H                 -5.91836000   -0.61836600   -0.50731900
 H                 -4.34870200   -0.68889800    1.22466500
 S                 -0.50970000    2.35243100    0.81944700
 C                 -1.19538900    3.86101900    0.15841400
 C                 -1.06373500    4.19163500   -1.19878300
 C                 -1.79891900    4.77505500    1.03447500
 C                 -1.53856000    5.41292300   -1.66893300
 H                 -0.59017000    3.49158200   -1.87771900
 C                 -2.26406200    5.99934900    0.55756200
 H                 -1.89729500    4.53042100    2.08695000
 C                 -2.13860600    6.31997200   -0.79360700
 H                 -1.43272900    5.65944500   -2.72049600
 H                 -2.72638800    6.70124800    1.24411000
 H                 -2.50250700    7.27301900   -1.16306200
 H                 -6.48646100   -0.34645200   -2.85071200
 
83
I-TS4-2   SCF Done:  E(RM06) =  -3005.85938839  
Rh                -1.39657600    0.65373300   -0.28013600
 Cl                -0.84346100    2.01504700   -2.48276900
 P                  0.95192900    0.06762900   -0.01167200
 O                  1.66463500   -0.38608800   -1.39615100
 O                  1.27629100   -1.28701700    0.86546500
 O                  2.08919700    1.00745100    0.74210200
 C                  4.08224000   -0.36555100   -1.54231500
 H                  4.09200000    0.70000200   -1.34629300
 C                  5.27048100   -1.05288700   -1.79404300
 H                  6.20744000   -0.50438100   -1.77857700
 C                  5.27691000   -2.42265700   -2.07251800
 C                  4.04641600   -3.09345700   -2.09662100
 H                  4.01928300   -4.15620700   -2.31965900
 C                  2.85212400   -2.42527300   -1.84573100
 H                  1.90338200   -2.94829100   -1.87726500
 C                  2.88131500   -1.06242700   -1.56539200
 C                  1.14125900   -2.91159400    2.56534500
 H                  1.39290800   -3.64616500    1.80876400
 C                  0.93523300   -3.28755900    3.88696100
 H                  1.02180300   -4.33668300    4.15501300
 C                  0.62105900   -2.34371200    4.87520600
 C                  0.53102400   -1.00581900    4.48658800
 H                  0.29996100   -0.24690300    5.22804100
 C                  0.73950400   -0.60665000    3.16394500
 H                  0.68122000    0.44170800    2.90446700
 C                  1.03669700   -1.56784000    2.20335400
 C                  2.19756800    3.00923900   -0.66750900
 H                  1.66875300    2.53117300   -1.48374400
 C                  2.62153100    4.33414100   -0.79438500
 H                  2.42208900    4.85509300   -1.72600100
 C                  3.29225700    4.99533000    0.23713200
 C                  3.52470900    4.28552800    1.42407100
 H                  4.04299100    4.77002700    2.24669600
 C                  3.10521300    2.96896200    1.57402300
 H                  3.29017500    2.42356400    2.49304900
 C                  2.43964100    2.33494500    0.52434300
 C                 -4.12050300    1.57069600    0.90749500
 C                 -3.46103800    0.29791200    0.35411300
 C                 -3.39526700    2.87399000    0.50921900
 C                 -1.89320600    2.76730100    0.44546900
 H                 -1.40461100    3.41022700   -0.27777100
 C                 -3.83332100   -0.27196200   -0.89445500
 H                 -4.00502900   -1.33671700   -0.95673200
 H                 -4.35875800    0.33278600   -1.62411300
 C                 -2.52992300   -0.44801200    1.15230800
 H                 -2.41258100   -1.50912100    0.95966300
 H                 -2.38831300   -0.17603000    2.19171600
 C                  0.40045200   -2.76826500    6.30602000
 H                 -0.41597000   -3.49319200    6.38683700
 H                  1.29293700   -3.24656700    6.72249700
 H                  0.15292900   -1.91593800    6.94229800
 C                  3.77149600    6.41734700    0.08195100
 H                  3.50173500    7.02865300    0.94823600
 H                  4.86220500    6.46067100   -0.01204800
 H                  3.34659200    6.88805000   -0.80714300
 C                  6.56299400   -3.16477300   -2.33950600
 H                  6.77119400   -3.89571800   -1.55088600
 H                  6.51687700   -3.71790900   -3.28259100
 H                  7.41468900   -2.48335100   -2.39215400
 C                 -1.10678000    2.17641400    1.40841600
 H                 -0.05806000    2.43489500    1.46555000
 H                 -1.53495100    1.74728500    2.30548500
 S                 -1.76648600   -1.04258000   -2.06705800
 C                 -2.02628200   -2.74378600   -1.58771700
 C                 -1.26076000   -3.39625200   -0.61094600
 C                 -3.00064500   -3.47544700   -2.28764000
 C                 -1.46563500   -4.74867400   -0.34420500
 H                 -0.50224900   -2.84798900   -0.06732300
 C                 -3.19246500   -4.83012900   -2.02374100
 H                 -3.60005200   -2.98370600   -3.04695700
 C                 -2.42851600   -5.47133200   -1.04947000
 H                 -0.86665300   -5.24004300    0.41589700
 H                 -3.94420400   -5.38199300   -2.57917400
 H                 -2.58176300   -6.52503300   -0.84079600
 C                 -5.51418500    1.84665200    0.34017200
 H                 -6.11023900    0.95038800    0.15883000
 H                 -6.07353700    2.50622800    1.01746200
 C                 -4.07539800    3.26069200   -0.82617000
 H                 -4.31524800    4.32866200   -0.85437900
 H                 -3.45486200    3.01720000   -1.69064700
 O                 -5.28841400    2.49064100   -0.91666300
 H                 -3.63513000    3.64637400    1.25109100
 H                 -4.16021500    1.46158400    1.99324100
 
83
I-TS4-3   SCF Done:  E(RM06) =  -3005.84749822
 Rh                 1.15362900   -0.81086400   -0.35531100
 Cl                 0.46941300   -1.04964100   -2.76462500
 P                 -0.88562800    0.25040100   -0.01524400
 O                 -1.01263600    0.90357900    1.46646500
 O                 -2.36914000   -0.42135300   -0.11848200
 O                 -1.12577300    1.52784700   -1.01839500
 C                 -1.29498000    2.95584200    2.63061700
 H                 -0.21751100    2.98864700    2.74532500
 C                 -2.10191500    3.94770000    3.17784700
 H                 -1.63698000    4.76541300    3.72092400
 C                 -3.49606500    3.91056400    3.04098700
 C                 -4.05359200    2.83662400    2.34222100
 H                 -5.13133700    2.77432800    2.22606200
 C                 -3.26180200    1.82745800    1.79173300
 H                 -3.71709500    0.99780900    1.26877300
 C                 -1.88083000    1.90128000    1.93431300
 C                 -3.42962800   -0.17197700   -2.29709700
 H                 -3.09149600    0.85329900   -2.36374600
 C                 -4.21742200   -0.73012300   -3.30206300
 H                 -4.48129700   -0.11883200   -4.15997600
 C                 -4.67881900   -2.04870900   -3.22588000
 C                 -4.33200500   -2.79819600   -2.09538700
 H                 -4.68553000   -3.82061500   -1.99947300
 C                 -3.54059400   -2.26177500   -1.08254700
 H                 -3.28554000   -2.84674800   -0.20591700
 C                 -3.08409100   -0.95294600   -1.19973200
 C                  0.84674400    2.90826600   -0.61668300
 H                  0.92675200    2.56105000    0.40629300
 C                  1.74658100    3.85801400   -1.10483800
 H                  2.52546400    4.22815600   -0.44504400
 C                  1.65845700    4.34611700   -2.41028700
 C                  0.63111400    3.84978300   -3.22543700
 H                  0.53504600    4.20996200   -4.24556800
 C                 -0.26981100    2.89897400   -2.75956900
 H                 -1.05566200    2.51411300   -3.39890900
 C                 -0.15469700    2.42954100   -1.45384200
 C                  0.36992000   -3.18627600    1.76522700
 C                  1.39600600   -2.14867500    1.31598900
 C                 -0.47215800   -3.03074800    3.06864000
 C                 -1.19886100   -1.74092700    3.31207000
 H                 -1.86202200   -1.40116500    2.52165800
 C                  2.42465900   -2.65055800    0.43950300
 H                  3.45231500   -2.50117500    0.73693200
 H                  2.23974500   -3.55912900   -0.12216300
 C                  1.62106800   -0.82175700    1.76910900
 H                  2.64010200   -0.45683100    1.84762400
 H                  0.90939600   -0.35379300    2.43410200
 C                 -5.50537800   -2.65122200   -4.33452800
 H                 -4.87564700   -3.20919500   -5.03680200
 H                 -6.25089700   -3.35003700   -3.94623200
 H                 -6.02804500   -1.88253100   -4.90866000
 C                  2.63715200    5.36563000   -2.93782500
 H                  3.28468800    5.74604500   -2.14494800
 H                  3.28042400    4.93349000   -3.71169400
 H                  2.12243100    6.21873800   -3.39009800
 C                 -4.35758900    5.00033300    3.62877200
 H                 -4.14433300    5.14926100    4.69171700
 H                 -4.17998300    5.95921000    3.13034800
 H                 -5.41990400    4.76790600    3.52953400
 C                 -1.12868000   -1.04872100    4.44741200
 H                 -1.71205400   -0.14645900    4.60194600
 C                 -0.65993800   -3.64006600    0.70423200
 H                 -0.95688900   -2.82665700    0.04409800
 H                 -0.26997900   -4.45568200    0.08656800
 C                 -1.47685900   -4.17433100    2.81480500
 H                 -1.01651100   -5.14691600    3.03827700
 H                 -2.39843900   -4.08191200    3.39079900
 O                 -1.81500000   -4.08792300    1.42768900
 H                  0.15412200   -3.25938200    3.93513600
 H                  0.98864900   -4.06578800    1.97851300
 S                  3.36971700   -1.12445100   -1.30569100
 C                  4.72538500   -0.63067200   -0.25337100
 C                  4.76623300    0.64805700    0.32308700
 C                  5.81481300   -1.49748300   -0.07488300
 C                  5.87102400    1.04467400    1.07166400
 H                  3.93477900    1.32729500    0.17504100
 C                  6.92052200   -1.09265100    0.67071300
 H                  5.79675100   -2.48385200   -0.52607700
 C                  6.94982400    0.17625400    1.24811200
 H                  5.89331600    2.03645100    1.51176200
 H                  7.75877300   -1.76983400    0.79882100
 H                  7.81115300    0.49001100    1.82866300
 H                 -0.48348000   -1.35766000    5.26700500  

83
III-TS4-1   SCF Done:  E(RM06) =  -3005.85408639
Rh                 0.09951800   -1.16279400   -1.36574100
 Cl                -0.61305700    0.06674700   -3.54692200
 P                 -0.89918100    0.38721800    0.10356200
 O                 -1.11050200    1.87627200   -0.49809100
 O                 -0.25797800    0.81146800    1.54827600
 O                 -2.39990000   -0.01951600    0.66679300
 C                 -0.86962100    3.85287800    0.86935200
 H                  0.18965000    3.64842400    0.96590000
 C                 -1.43419700    4.98588000    1.44745200
 H                 -0.79568700    5.66773500    2.00181800
 C                 -2.80228500    5.26454700    1.32580100
 C                 -3.59045400    4.36963200    0.59626300
 H                 -4.65210000    4.56369600    0.47669000
 C                 -3.04174900    3.22937800    0.00873200
 H                 -3.66034500    2.55089400   -0.56697100
 C                 -1.68391900    2.97861100    0.15559900
 C                  1.40303700    0.22181500    3.14015700
 H                  2.05005100    0.96030000    2.68011300
 C                  1.82123000   -0.50777900    4.24806700
 H                  2.81600400   -0.33484700    4.64794500
 C                  0.98815500   -1.45841300    4.85262000
 C                 -0.29014900   -1.63938000    4.31727100
 H                 -0.96567500   -2.35651600    4.77412300
 C                 -0.73024600   -0.91372300    3.20928600
 H                 -1.73201700   -1.05141600    2.82418300
 C                  0.12971800    0.00564800    2.61703500
 C                 -3.70817500   -0.33761000   -1.37671200
 H                 -3.03451800    0.27464100   -1.96427100
 C                 -4.83071700   -0.91008700   -1.97940700
 H                 -5.00890600   -0.71713600   -3.03292800
 C                 -5.72205300   -1.71160200   -1.26270900
 C                 -5.45188900   -1.93410000    0.09532200
 H                 -6.12584800   -2.55138500    0.68248300
 C                 -4.33578300   -1.38049600    0.71214600
 H                 -4.13805300   -1.55484200    1.76402300
 C                 -3.46422000   -0.58165600   -0.02826700
 C                  3.61916200   -2.86668700    0.79603800
 H                  4.38573100   -3.61512700    0.56328600
 H                  4.11166500   -1.98866700    1.22212900
 C                  1.68261300   -3.61963700   -0.35309300
 C                  0.50392500   -3.29141100   -1.24664900
 C                  2.78672400   -2.54764200   -0.45096800
 C                  1.44407100   -3.69365900    1.15981800
 H                  0.70894400   -2.95629500    1.49616700
 H                  1.11843500   -4.68468300    1.48550400
 C                  2.21324200   -1.13037600   -0.40920600
 H                  2.08597100   -0.69929100    0.57753500
 C                 -0.84615100   -3.19968500   -0.78894300
 H                 -1.63839800   -3.53162600   -1.45387400
 H                 -1.07458500   -3.30760600    0.26383500
 C                  0.70922200   -2.89953100   -2.58982100
 O                  2.70959500   -3.40181600    1.77128500
 C                  1.47081100   -2.27305500    6.02605400
 H                  0.64069300   -2.74822300    6.55340500
 H                  2.14941500   -3.06778600    5.69649900
 H                  2.02100400   -1.65862500    6.74397400
 C                 -6.94399300   -2.30945300   -1.91477500
 H                 -6.94396900   -2.14054200   -2.99359700
 H                 -7.00211000   -3.38875600   -1.74361400
 H                 -7.86376700   -1.87263400   -1.51119300
 C                 -3.39908000    6.48984600    1.97269800
 H                 -2.81876800    7.38785200    1.74112100
 H                 -4.42563400    6.65800700    1.64013900
 H                 -3.41677200    6.39343900    3.06377900
 C                  2.25017900   -0.28643400   -1.50439300
 H                  2.62828800   -0.65115400   -2.45372900
 S                  2.22022700    1.50046000   -1.36542500
 C                  3.96838900    1.92532400   -1.34355000
 C                  4.28119000    3.27717500   -1.54831800
 C                  5.00079600    1.00998900   -1.11784100
 C                  5.60571500    3.70249200   -1.51519800
 H                  3.48960400    3.99585700   -1.73766200
 C                  6.32708500    1.44402900   -1.10124400
 H                  4.78020500   -0.03772000   -0.95367900
 C                  6.63738900    2.78816800   -1.29493500
 H                  5.83146100    4.75250200   -1.67264400
 H                  7.11911100    0.72149000   -0.93004800
 H                  7.66985900    3.12092100   -1.27746300
 H                  3.38028300   -2.67167900   -1.35788600
 H                  2.09023400   -4.58139600   -0.68617100
 H                  1.71088900   -2.87636600   -3.00166100
 H                 -0.09408900   -2.99025800   -3.31077300
 H                 -1.39607500   -1.73504300   -1.41527600

83
III-TS4-2   SCF Done:  E(RM06) =  -3005.85524686
Rh                 0.56490100   -1.62788900    0.08562900
 Cl                 0.46145900   -1.91356300    2.60756900
 P                 -0.69762800    0.37033000   -0.21895100
 O                  0.07994200    1.31780600   -1.29838100
 O                 -1.03901600    1.53345900    0.89882000
 O                 -2.18657900    0.25272300   -0.93694900
 C                 -0.07370100    3.72732800   -1.14550500
 H                  0.43259100    3.69507000   -0.18863700
 C                 -0.44588900    4.94001300   -1.71850100
 H                 -0.22344700    5.86234900   -1.18946200
 C                 -1.09508200    4.99454600   -2.95957400
 C                 -1.35482200    3.78781900   -3.61631800
 H                 -1.84900900    3.79864400   -4.58314100
 C                 -0.99087800    2.56333100   -3.05587700
 H                 -1.18668500    1.63371900   -3.57764800
 C                 -0.35620200    2.54246000   -1.82018100
 C                 -3.22901200    2.33541100    1.46985900
 H                 -3.26034800    2.87440800    0.52999400
 C                 -4.27986700    2.41873000    2.37865300
 H                 -5.14208300    3.03248500    2.13323600
 C                 -4.24637000    1.72906600    3.59843400
 C                 -3.11989700    0.94964100    3.87936700
 H                 -3.06624000    0.40331500    4.81633700
 C                 -2.05540000    0.85644200    2.98168400
 H                 -1.18756300    0.24484800    3.20245600
 C                 -2.11934400    1.55225100    1.78050300
 C                 -3.33789200   -1.28006500   -2.35506100
 H                 -2.94448800   -0.74568900   -3.21265800
 C                 -4.20020200   -2.36210600   -2.52186000
 H                 -4.47206100   -2.66887400   -3.52755600
 C                 -4.72060600   -3.05586700   -1.42302300
 C                 -4.34843400   -2.62673000   -0.14319700
 H                 -4.73807700   -3.14190200    0.72992300
 C                 -3.49331300   -1.54197700    0.04242700
 H                 -3.23179900   -1.21194300    1.04117800
 C                 -2.98654900   -0.87401700   -1.07055500
 C                  4.65348100   -3.33373700   -0.52841100
 H                  5.23034600   -3.61188900   -1.41971500
 H                  5.31323200   -2.79952200    0.15946400
 C                  2.43105900   -3.67999200   -1.26504300
 C                  0.99824300   -3.18780600   -1.32007700
 C                  3.40868300   -2.53653900   -0.92774300
 C                  2.79342700   -4.74031100   -0.21148600
 H                  2.19233600   -4.64956100    0.69778700
 H                  2.68663400   -5.75742200   -0.59825500
 C                  2.89512000   -1.70166400    0.23989700
 H                  3.04517100   -2.12283000    1.22896400
 C                 -0.09343900   -3.76837600   -0.61663400
 H                 -1.06677900   -3.79264100   -1.09696900
 H                  0.07459000   -4.55865400    0.10463300
 C                  0.66768400   -1.98593100   -2.03070200
 O                  4.17046900   -4.50986600    0.13526000
 C                 -5.39112000    1.83822900    4.57537200
 H                 -5.24775500    1.17928200    5.43425000
 H                 -5.49458400    2.86028700    4.95495700
 H                 -6.34412600    1.57481000    4.10601300
 C                 -5.67696700   -4.20802400   -1.60718800
 H                 -5.61819200   -4.61930000   -2.61747300
 H                 -5.47376200   -5.01666500   -0.89999700
 H                 -6.71312000   -3.89149200   -1.44303300
 C                 -1.49849100    6.31896500   -3.55920200
 H                 -0.64395500    6.99777400   -3.64162100
 H                 -1.92388600    6.19347100   -4.55710400
 H                 -2.24751000    6.82345800   -2.93982000
 C                  2.58726500   -0.36501200    0.14263500
 H                  2.62829200    0.14384000   -0.81467600
 S                  2.58559500    0.75137700    1.55282300
 C                  3.90141700    1.88316900    1.08828300
 C                  3.80336700    3.20427400    1.54529700
 C                  5.02751700    1.49176000    0.35476700
 C                  4.82328300    4.11479500    1.27854900
 H                  2.92954500    3.52076100    2.10587300
 C                  6.03237800    2.41604700    0.07268500
 H                  5.12758400    0.46897400    0.00998600
 C                  5.93869000    3.72793900    0.53554900
 H                  4.73646500    5.13393500    1.64182400
 H                  6.89840100    2.10178200   -0.50152500
 H                  6.72671700    4.44178300    0.31974700
 H                  3.60366800   -1.89958800   -1.79165900
 H                  2.67652000   -4.07951400   -2.25655800
 H                  1.44498700   -1.45470600   -2.56829300
 H                 -0.32294400   -1.89332800   -2.46304000
 H                 -0.80647600   -2.47820600    0.13240400
 
83
III-TS4-3   SCF Done:  E(RM06) =  -3005.84605344
 Rh                 0.63310900   -1.87793700    0.51070300
 Cl                 1.75561700   -2.68860200   -1.55644300
 P                  0.90058100    0.38025500   -0.08712900
 O                  0.45066700    1.38798200    1.11836400
 O                  0.11618300    1.14909500   -1.31777800
 O                  2.42562000    0.88367700   -0.46719000
 C                  0.29527500    3.71061800    0.36869400
 H                 -0.25682700    3.41403900   -0.51286700
 C                  0.56932100    5.05637100    0.61863000
 H                  0.22020900    5.80089400   -0.09054900
 C                  1.27398400    5.46384300    1.75491100
 C                  1.70178100    4.47336400    2.64892700
 H                  2.24857800    4.75749800    3.54345100
 C                  1.44212400    3.12682900    2.41453900
 H                  1.77316000    2.36693400    3.11342100
 C                  0.74336600    2.75095500    1.26996000
 C                  1.24683400    1.32801600   -3.44689300
 H                  2.03519800    1.90434900   -2.97858900
 C                  1.26215700    1.07463000   -4.81781300
 H                  2.08322100    1.46087200   -5.41441800
 C                  0.24410600    0.34202400   -5.43743300
 C                 -0.80523700   -0.12772800   -4.63759600
 H                 -1.61506900   -0.69161200   -5.09128000
 C                 -0.83603400    0.11548200   -3.26728900
 H                 -1.65829100   -0.24345300   -2.65869900
 C                  0.19732600    0.83723800   -2.67753000
 C                  3.83338500    0.26864000    1.41988700
 H                  3.05350900    0.53763000    2.12200100
 C                  5.07249800   -0.17913700    1.88103300
 H                  5.23576900   -0.26145800    2.95154000
 C                  6.10409700   -0.50977700    0.99835900
 C                  5.85698500   -0.37775500   -0.37529800
 H                  6.63971800   -0.62488000   -1.08659200
 C                  4.62615700    0.05975300   -0.85217400
 H                  4.43941700    0.14956000   -1.91604800
 C                  3.61577400    0.38024000    0.05088000
 C                 -1.55720400   -3.66967100    1.92772900
 C                 -0.28771000   -2.88274500    2.15601200
 C                 -2.83724000   -2.94342700    1.44139000
 C                 -2.63757500   -2.02567800    0.26328300
 H                 -1.80362900   -2.24067600   -0.40738800
 C                  1.00359000   -3.50783300    2.02709900
 H                  1.73847300   -3.29871900    2.80416900
 H                  1.07563800   -4.51435200    1.63194400
 C                 -0.24895400   -1.49602500    2.46004500
 H                  0.54630100   -1.10525200    3.08636800
 H                 -1.17234300   -0.92971200    2.48381500
 C                  0.27806500    0.04957000   -6.91698900
 H                  0.98764000    0.69684900   -7.43722900
 H                  0.57895300   -0.98660600   -7.10749000
 H                 -0.70475000    0.18690700   -7.37663400
 C                  7.43770300   -1.00771200    1.49783400
 H                  7.54787700   -0.84844600    2.57279000
 H                  7.55577000   -2.08054500    1.30979600
 H                  8.26800000   -0.50267900    0.99572200
 C                  1.56157800    6.92018600    2.02339800
 H                  1.21364700    7.55415900    1.20519200
 H                  1.06987200    7.26092300    2.94056100
 H                  2.63390200    7.09789600    2.15177400
 C                 -3.42454200   -0.99190300   -0.05472100
 H                 -3.23613800   -0.38815100   -0.93601200
 S                 -4.91193600   -0.56931900    0.82333100
 C                 -5.06269800    1.19059100    0.50284500
 C                 -6.33931100    1.70211700    0.24673900
 C                 -3.96447900    2.05432500    0.56664000
 C                 -6.51377400    3.07204400    0.05961000
 H                 -7.19115900    1.03288800    0.18624700
 C                 -4.14606700    3.42003700    0.35613500
 H                 -2.97560600    1.66708300    0.78494700
 C                 -5.41868700    3.93381000    0.10755100
 H                 -7.50722000    3.46185600   -0.13737800
 H                 -3.28967900    4.08469900    0.40306800
 H                 -5.55575700    4.99891000   -0.04715600
 C                 -1.45912700   -4.87472300    0.96539900
 H                 -0.80096400   -4.67372200    0.11433700
 H                 -1.10124100   -5.77469600    1.47439500
 C                 -3.68580900   -4.17766400    1.07974900
 H                 -4.12525800   -4.61444300    1.98739400
 H                 -4.48691100   -3.96635500    0.36992300
 O                 -2.78390000   -5.10265800    0.46540300
 H                 -3.31154100   -2.39516700    2.26039400
 H                 -1.80380200   -4.07083300    2.92047100
 H                  1.87969200   -2.50171800    1.26452100

83
I-5'   SCF Done:  E(RM06) =  -3005.86167113 
 Rh                -1.43181800   -0.02548900   -0.27387100
 Cl                -0.89913400   -0.69828500   -2.76037300
 P                  1.02064500    0.07175200    0.24917600
 O                  2.15430600   -0.90768800   -0.42548200
 O                  1.28878500   -0.25687300    1.83380800
 O                  1.78316700    1.52741900    0.03185700
 C                  2.84098400   -0.88378000   -2.73328600
 H                  1.86431100   -1.26235400   -3.01145400
 C                  3.82642900   -0.65617300   -3.69067900
 H                  3.60868600   -0.87534800   -4.73213500
 C                  5.08513300   -0.15246700   -3.33878200
 C                  5.32835600    0.11465600   -1.98719300
 H                  6.29631200    0.50166100   -1.68266400
 C                  4.35347400   -0.10648100   -1.01485900
 H                  4.55545500    0.10010800    0.02942900
 C                  3.11359900   -0.60505500   -1.39782600
 C                  2.97608700    0.86870100    3.13614700
 H                  2.39602300    1.78251000    3.08086900
 C                  4.17083800    0.82326600    3.85238200
 H                  4.52202500    1.72291300    4.34901100
 C                  4.91974900   -0.35544000    3.94638000
 C                  4.42568300   -1.49942600    3.30741000
 H                  4.97940200   -2.43133600    3.37354500
 C                  3.23365800   -1.47197200    2.58676700
 H                  2.85767200   -2.36387000    2.09941900
 C                  2.51927800   -0.28116500    2.50112000
 C                  0.39746400    2.75510400   -1.53616100
 H                  0.35400300    1.89672300   -2.19784700
 C                 -0.24253300    3.94743500   -1.88260400
 H                 -0.79078900    3.99382000   -2.81871000
 C                 -0.18172800    5.07569900   -1.06022800
 C                  0.54865900    4.97780300    0.13294300
 H                  0.61910600    5.83993500    0.79002100
 C                  1.18628000    3.79638100    0.49898200
 H                  1.74940000    3.72942900    1.42305700
 C                  1.10225400    2.68638500   -0.33830500
 C                 -4.29311800    1.51367100    1.16630300
 C                 -3.22267400    0.88771300    2.03100200
 C                 -4.25563800    1.09542900   -0.34607000
 C                 -3.46977400   -0.15999500   -0.70621000
 C                 -3.48343700    0.29186200    3.20639800
 H                 -2.68154000   -0.11574900    3.81554000
 H                 -4.48598200    0.19825400    3.61104700
 C                 -1.83876300    0.99236800    1.51141700
 H                 -1.62432700    1.99953700    1.12611300
 H                 -1.10351200    0.72193800    2.26898100
 C                  6.22980600   -0.38780600    4.69382300
 H                  6.40393500   -1.36186700    5.15771700
 H                  7.07267000   -0.19588600    4.02002900
 H                  6.26318500    0.37232800    5.47797400
 C                 -0.86726700    6.36485700   -1.43962200
 H                 -1.57957900    6.67943700   -0.67028600
 H                 -0.14598100    7.17989800   -1.55831500
 H                 -1.41352500    6.26510500   -2.37979200
 C                 -3.84748100   -1.46185600   -0.02072900
 H                 -4.57944400   -1.39451000    0.78066100
 H                 -4.12085000   -2.26891000   -0.69812600
 S                 -2.19859700   -1.93012100    0.77517500
 C                 -1.74531900   -3.46750800   -0.06256900
 C                 -0.49266100   -3.62373400   -0.65310700
 C                 -2.63153000   -4.54562200    0.02795000
 C                 -0.13110400   -4.86795900   -1.16864000
 H                  0.18526400   -2.78471900   -0.73333800
 C                 -2.26236100   -5.78131300   -0.49829700
 H                 -3.59937100   -4.42979000    0.50449800
 C                 -1.01259700   -5.94483900   -1.09594500
 H                  0.84092400   -4.98776100   -1.63525500
 H                 -2.95225900   -6.61629900   -0.43524400
 H                 -0.72748200   -6.90931600   -1.50277400
 C                 -5.76821500    0.97851500   -0.70023500
 H                 -6.03357400    1.49888600   -1.62214900
 H                 -6.06671300   -0.07486100   -0.79982000
 C                 -5.75944600    1.28402700    1.55468000
 H                 -5.94142700    0.24271500    1.85629100
 H                 -6.11689900    1.94380900    2.34699700
 O                 -6.49459000    1.58591200    0.36938900
 H                 -3.82854500    1.91861300   -0.92398200
 H                 -4.12409700    2.59703600    1.19358300
 H                 -3.45001200   -0.29600700   -1.78773500
 C                  6.13303000    0.11008000   -4.39214300
 H                  7.11934400    0.26190600   -3.94812100
 H                  6.20588900   -0.71981200   -5.10078000
 H                  5.89318900    1.00700200   -4.97404100
 
83
I-TS3'   SCF Done:  E(RM06) =  -3005.84688204 
 Rh                 1.37290700   -0.15515800    0.25507300
 Cl                 0.84691500   -0.90155000    2.71315300
 P                 -0.92785200    0.18644600   -0.22705400
 O                 -2.13212100   -0.68440900    0.44557000
 O                 -1.25883500   -0.00780000   -1.81264700
 O                 -1.46623200    1.70242500    0.13066100
 C                 -2.86143900   -0.47503000    2.73464500
 H                 -1.90722500   -0.87462000    3.05822300
 C                 -3.85498000   -0.13961200    3.65115700
 H                 -3.66563000   -0.29001900    4.71018500
 C                 -5.08609000    0.38460200    3.23648200
 C                 -5.29487100    0.55921000    1.86428600
 H                 -6.24121900    0.95869100    1.51208700
 C                 -4.31181500    0.23033500    0.93155900
 H                 -4.48557400    0.36549600   -0.12943300
 C                 -3.10093300   -0.28248300    1.37879100
 C                 -3.00929800    1.22430900   -2.92854800
 H                 -2.45065200    2.14090800   -2.77932200
 C                 -4.22099200    1.22918500   -3.61425500
 H                 -4.60858900    2.17047400   -3.99309200
 C                 -4.94368900    0.04748800   -3.82736600
 C                 -4.40877600   -1.14691100   -3.33365900
 H                 -4.94372100   -2.07880600   -3.48911500
 C                 -3.19654600   -1.17092500   -2.64426600
 H                 -2.78737300   -2.10180300   -2.26888800
 C                 -2.50924900    0.01933500   -2.44411800
 C                  0.24883200    2.69526200    1.53384800
 H                  0.23979500    1.82557800    2.18244900
 C                  1.08286400    3.78134700    1.81039100
 H                  1.73573200    3.73257700    2.67664900
 C                  1.08296100    4.92605200    1.00820000
 C                  0.21202400    4.95684500   -0.09033200
 H                  0.18595400    5.83499800   -0.72901800
 C                 -0.62116800    3.88228100   -0.38735800
 H                 -1.29022600    3.91396900   -1.23984600
 C                 -0.59239500    2.75377800    0.42610000
 C                  4.37976500    1.06105200   -1.28592500
 C                  3.23927900    0.45736700   -2.07194500
 C                  4.32505200    0.84594400    0.26402300
 C                  3.52175500   -0.33116200    0.79010800
 C                  3.43020100   -0.27299600   -3.18277500
 H                  2.58868200   -0.65539800   -3.75266900
 H                  4.41668400   -0.50635400   -3.57059100
 C                  1.87772000    0.76048300   -1.57249300
 H                  1.78269600    1.80647300   -1.25436500
 H                  1.11775800    0.53151500   -2.31695400
 C                 -6.25602300    0.07256600   -4.57114000
 H                 -6.68130100   -0.92866500   -4.66565700
 H                 -6.99193500    0.70070800   -4.05885200
 H                 -6.13525400    0.48100700   -5.57954700
 C                  1.97429500    6.10327800    1.31659800
 H                  2.57149300    6.39092800    0.44596300
 H                  1.38667500    6.98122200    1.60473900
 H                  2.66083800    5.88094200    2.13597600
 C                  3.67271000   -1.64244800    0.31339300
 H                  4.29618900   -1.86271300   -0.54348100
 H                  3.49306600   -2.47206300    0.98565000
 S                  1.66969000   -2.19862700   -0.90612600
 C                  1.07700400   -3.60135300    0.03388400
 C                 -0.19122600   -3.63949000    0.62632900
 C                  1.88481300   -4.74806200    0.05805300
 C                 -0.64136800   -4.81030600    1.23022000
 H                 -0.81894800   -2.75861700    0.62838600
 C                  1.42323400   -5.91854200    0.65776700
 H                  2.86922800   -4.72857500   -0.39784000
 C                  0.16069700   -5.95255700    1.24740000
 H                 -1.62440500   -4.82835600    1.68975800
 H                  2.05553600   -6.80062700    0.66753800
 H                 -0.19648700   -6.86196700    1.71947900
 C                  5.83946600    0.72842000    0.63622500
 H                  6.13801800    1.40105600    1.44224800
 H                  6.08023000   -0.30142100    0.93329700
 C                  5.81022300    0.64155600   -1.64015500
 H                  5.89907300   -0.44785100   -1.75860800
 H                  6.20529500    1.12462800   -2.53506800
 O                  6.58607900    1.08437200   -0.52744400
 H                  3.91907400    1.74645500    0.72889000
 H                  4.32851700    2.14560800   -1.44297900
 H                  3.30280200   -0.27129600    1.85407800
 C                 -6.14202500    0.76492800    4.24463200
 H                 -7.10635300    0.94747300    3.76546500
 H                 -6.28118000   -0.01848300    4.99522200
 H                 -5.86409200    1.67757100    4.78333100

83
I-6'   SCF Done:  E(RM06) =  -3005.87634663
 Rh                 1.30372900    0.41544400   -0.08457800
 Cl                 0.80755700    1.34949900   -2.46672600
 P                 -0.85100700   -0.23948400    0.20228200
 O                 -2.07010700    0.71600400   -0.24790100
 O                 -1.19170600   -0.56401000    1.75125700
 O                 -1.24096300   -1.59710500   -0.62289500
 C                 -2.88972000    1.11730200   -2.47605700
 H                 -1.98649000    1.67799900   -2.68392000
 C                 -3.89423500    0.97849800   -3.43060600
 H                 -3.76954700    1.45655100   -4.39787700
 C                 -5.05360100    0.23688900   -3.16952900
 C                 -5.17917600   -0.36250900   -1.91186400
 H                 -6.06832500   -0.94057100   -1.67872600
 C                 -4.18524600   -0.23397900   -0.94225800
 H                 -4.29694900   -0.69881600    0.02988000
 C                 -3.04857700    0.50578600   -1.23896800
 C                 -2.88054500   -2.09498400    2.53493300
 H                 -2.27686700   -2.92485900    2.18685400
 C                 -4.08742200   -2.31592600    3.19273900
 H                 -4.42561200   -3.33682200    3.34451500
 C                 -4.86737500   -1.25087600    3.66274100
 C                 -4.39617900    0.04973700    3.45485600
 H                 -4.97767000    0.89401700    3.81232800
 C                 -3.18896100    0.29085400    2.79941200
 H                 -2.82867500    1.30154600    2.64823000
 C                 -2.44458900   -0.78841600    2.34187700
 C                  0.49862400   -2.38275400   -2.11013800
 H                  0.46045500   -1.44093100   -2.64545200
 C                  1.35716500   -3.40700800   -2.51382500
 H                  1.99563500   -3.24603900   -3.37706100
 C                  1.40144700   -4.63127500   -1.83928600
 C                  0.55174100   -4.80516500   -0.73795400
 H                  0.56051700   -5.74742800   -0.19805100
 C                 -0.30940800   -3.79493000   -0.31853200
 H                 -0.96871400   -3.94277100    0.52872400
 C                 -0.32282900   -2.58647100   -1.00780200
 C                  4.38721300   -1.08444100    1.24905300
 C                  3.26948600   -0.48565700    2.07656000
 C                  4.33062600   -0.88066300   -0.29830400
 C                  3.65755900    0.35000700   -0.84128300
 C                  3.50875600    0.14769900    3.23552000
 H                  2.69365800    0.51964500    3.84855300
 H                  4.51037100    0.31516600    3.61805100
 C                  1.88161400   -0.71985700    1.60148500
 H                  1.76409300   -1.72734100    1.18299100
 H                  1.15744700   -0.57573800    2.39932100
 C                 -6.16599500   -1.51019700    4.38517600
 H                 -6.70099900   -0.58150100    4.59347800
 H                 -6.82737000   -2.15515300    3.79871800
 H                 -5.99329000   -2.01549000    5.34128900
 C                  2.31868200   -5.74277000   -2.28455000
 H                  2.95250900   -6.09054200   -1.46308100
 H                  1.74896800   -6.60907200   -2.63642800
 H                  2.97109600   -5.42217400   -3.09933300
 C                  3.45889300    1.53993600   -0.22424200
 H                  3.74815100    1.71805500    0.80205700
 H                  3.13009500    2.39528500   -0.80098700
 S                  0.79111800    2.14911300    1.46281000
 C                  0.61288100    3.66581800    0.54070100
 C                 -0.60121300    3.99227500   -0.08364700
 C                  1.65790000    4.60303500    0.52943200
 C                 -0.76043700    5.22296400   -0.71279900
 H                 -1.41224300    3.27429500   -0.07588400
 C                  1.49092300    5.83817000   -0.09409100
 H                  2.59610200    4.36499500    1.01809500
 C                  0.28426600    6.14936000   -0.72017000
 H                 -1.70310800    5.46203300   -1.19485000
 H                  2.30476200    6.55641200   -0.09112100
 H                  0.15607800    7.10999300   -1.20860400
 C                  5.85004800   -0.86880900   -0.69277100
 H                  6.09503100   -1.61411900   -1.45087900
 H                  6.14387200    0.12084100   -1.06490700
 C                  5.82771800   -0.68584700    1.58626700
 H                  5.94088300    0.40416500    1.67092900
 H                  6.21524100   -1.15189600    2.49296600
 O                  6.58763200   -1.18443300    0.48647600
 H                  3.85779500   -1.74858300   -0.76149000
 H                  4.33011900   -2.17027500    1.39673600
 H                  3.42633200    0.30112600   -1.90306900
 C                 -6.11991400    0.07498700   -4.22434000
 H                 -7.05044700   -0.30696500   -3.79881200
 H                 -6.33989900    1.02396600   -4.72130200
 H                 -5.80164400   -0.62737800   -5.00264900 

83
I-TS4'   SCF Done:  E(RM06) =  -3005.84188401 
 Rh                 0.86993000    0.01869200   -0.57741900
 Cl                 0.07457000   -0.64843500   -2.83314900
 P                 -1.31095600    0.05954300    0.03040200
 O                 -2.26810400    1.34615900   -0.26999500
 O                 -1.51385300   -0.01099500    1.64778200
 O                 -2.33571600   -1.09855100   -0.53058500
 C                 -1.64780800    3.15496100   -1.72846200
 H                 -0.91432900    3.47829400   -0.99869200
 C                 -1.84918400    3.86978100   -2.90927900
 H                 -1.25398300    4.75876300   -3.09475100
 C                 -2.80100500    3.46734400   -3.85115000
 C                 -3.55691500    2.32032300   -3.57290600
 H                 -4.30816600    1.98805700   -4.28357200
 C                 -3.36959200    1.59481200   -2.40046100
 H                 -3.96254000    0.71270700   -2.18891400
 C                 -2.40728000    2.01734700   -1.48815300
 C                 -3.62135800   -0.80966000    2.53816900
 H                 -3.45705900   -1.77549000    2.07530400
 C                 -4.75143100   -0.58093600    3.31950500
 H                 -5.47075900   -1.38407300    3.45136300
 C                 -4.97430500    0.65554900    3.93840200
 C                 -4.02083100    1.66241700    3.75287500
 H                 -4.16394400    2.62984700    4.22486700
 C                 -2.88511600    1.45219700    2.97234200
 H                 -2.15073500    2.23749600    2.83509700
 C                 -2.69628100    0.21579200    2.36784700
 C                 -2.59940100   -3.12700500   -1.73217800
 H                 -3.13244600   -2.56258000   -2.48856500
 C                 -2.42180300   -4.49989500   -1.85342900
 H                 -2.83324800   -5.00973700   -2.71988600
 C                 -1.71929100   -5.23538800   -0.88734600
 C                 -1.20850700   -4.54281100    0.21229200
 H                 -0.66908000   -5.08380000    0.98409800
 C                 -1.38444800   -3.16404800    0.35505800
 H                 -0.99786500   -2.65563000    1.22997900
 C                 -2.07354500   -2.46045300   -0.62757200
 C                  3.90590300   -2.05394900    0.86114900
 C                  3.21976300   -1.15602100    1.87654100
 C                  3.27988000   -2.28523500   -0.53454600
 C                  2.83870900   -1.11046900   -1.36586100
 C                  3.90684100   -0.66297000    2.92861500
 H                  3.41034000   -0.09204900    3.70479200
 H                  4.96678700   -0.84587200    3.06821400
 C                  1.78176900   -0.97661400    1.82271200
 H                  1.21824600   -1.65711400    1.19441100
 H                  1.28182100   -0.73688900    2.74803700
 C                 -6.21324000    0.89138300    4.76620900
 H                 -6.14196200    1.81894100    5.33816200
 H                 -7.10449300    0.96226500    4.13317700
 H                 -6.38676500    0.07305300    5.47106300
 C                 -1.52758700   -6.72388900   -1.04138900
 H                 -0.95001200   -6.95998400   -1.94120900
 H                 -0.99852200   -7.14989400   -0.18616200
 H                 -2.48662000   -7.24353200   -1.13361300
 C                  3.12479600    0.21094000   -1.20037800
 H                  3.69594500    0.57371000   -0.35750500
 H                  2.99965300    0.89919200   -2.02925000
 S                  1.25685500    1.38786900    1.36400600
 C                  2.69091400    2.43375600    1.20774600
 C                  2.96197500    3.14726400    0.02772400
 C                  3.48375200    2.67003600    2.34266800
 C                  4.00904200    4.06057600   -0.01622100
 H                  2.34173000    2.98687400   -0.84568200
 C                  4.53487000    3.58566200    2.29016200
 H                  3.26243800    2.15841800    3.27090700
 C                  4.80326800    4.27920400    1.11253800
 H                  4.20265900    4.60928900   -0.93243000
 H                  5.13819900    3.75891500    3.17553400
 H                  5.61899700    4.99374000    1.07401000
 C                  4.49127000   -2.94549000   -1.22819400
 H                  4.56649000   -3.99919100   -0.92581800
 H                  4.45897700   -2.89691800   -2.31783300
 C                  5.37878500   -1.71269500    0.53697500
 H                  5.56422800   -0.63486400    0.54253800
 H                  6.06991100   -2.18501400    1.24273400
 O                  5.63223800   -2.20913100   -0.78566500
 H                  2.45893900   -3.00512800   -0.48040600
 H                  3.90842000   -3.05075300    1.31885700
 H                  2.42414700   -1.41312500   -2.32033700
 C                 -3.01171300    4.23542800   -5.13236400
 H                 -4.06412500    4.50152800   -5.27097700
 H                 -2.42799300    5.15835200   -5.14663100
 H                 -2.71505100    3.64210800   -6.00376300
 
83
IV-TS3-1   SCF Done:  E(RM06) =  -3005.81907407
 Rh                -1.95156500   -0.07932600   -0.45257900
 Cl                -1.88997500   -1.19112900   -2.67929000
 P                  0.35906200   -0.35615900   -0.18106400
 O                  0.95367500   -1.61642200   -1.03223000
 O                  0.89847800   -0.59800800    1.33909200
 O                  1.35466700    0.89166800   -0.57027800
 C                  2.25145100   -3.58488100   -0.71463000
 H                  1.33512400   -4.10324900   -0.45486200
 C                  3.46855500   -4.26201600   -0.75902600
 H                  3.49157400   -5.32113200   -0.52024800
 C                  4.65299900   -3.60606400   -1.11115600
 C                  4.57549200   -2.24523400   -1.43155100
 H                  5.47540500   -1.71135000   -1.72278600
 C                  3.36743700   -1.55274600   -1.39676500
 H                  3.33316100   -0.50496100   -1.66518300
 C                  2.20877800   -2.22945300   -1.02434500
 C                  2.42641300    1.01099800    2.31334600
 H                  1.76159600    1.81726300    2.03172400
 C                  3.59660200    1.26612700    3.02576700
 H                  3.83683400    2.29217200    3.28815200
 C                  4.45605300    0.23282900    3.41640700
 C                  4.10067200   -1.07754200    3.07594800
 H                  4.74025500   -1.90251200    3.37567200
 C                  2.93784700   -1.35128700    2.35904900
 H                  2.67158700   -2.36965400    2.10170400
 C                  2.11317400   -0.30030900    1.97434800
 C                  0.96970200    1.13015900   -2.98088300
 H                  0.42299400    0.19716600   -3.04328100
 C                  1.17018700    1.89533300   -4.13232400
 H                  0.77187000    1.52883400   -5.07369500
 C                  1.86866000    3.10401700   -4.10153900
 C                  2.37057600    3.53466900   -2.86502100
 H                  2.92370300    4.46774000   -2.80571600
 C                  2.17792100    2.79187700   -1.70591000
 H                  2.57054600    3.13088600   -0.75430000
 C                  1.47143000    1.59078300   -1.76871500
 C                 -6.29317600   -1.07815700    0.30243200
 H                 -6.87278800   -1.04600900    1.23495200
 H                 -6.82812800   -0.50929100   -0.46071000
 C                 -4.23379300   -1.87228400    1.13325800
 C                 -4.86182600   -0.57981800    0.54647300
 C                 -4.92432100   -2.97687000    0.31103700
 H                 -4.32786800   -3.27881700   -0.55642700
 H                 -5.12614700   -3.86670000    0.91551000
 C                 -4.20216100   -0.17293900   -0.74395300
 H                 -4.27637500   -0.89434300   -1.55095000
 O                 -6.16375200   -2.42867000   -0.15810300
 C                  5.73562900    0.52213700    4.16115300
 H                  6.57968000    0.62617400    3.46977900
 H                  5.66769300    1.45226000    4.73036200
 H                  5.98672000   -0.28302800    4.85625500
 C                  2.07951900    3.92585100   -5.34906000
 H                  3.14166400    4.12588500   -5.52224700
 H                  1.68709100    3.41791500   -6.23252500
 H                  1.57990800    4.89763400   -5.27588300
 C                  5.97437500   -4.33335100   -1.13684800
 H                  6.58204200   -4.08231500   -0.26028900
 H                  5.83505900   -5.41668400   -1.13916300
 H                  6.56185700   -4.06687200   -2.01986100
 C                 -3.78508400    1.09767500   -1.05878100
 H                 -3.56715500    1.36132700   -2.08810400
 H                 -3.89817400    1.91861900   -0.36072700
 S                 -2.15855400    0.99421100    1.70514700
 C                 -1.28203700    2.54297800    1.81948000
 C                 -0.93597700    3.28975500    0.68354900
 C                 -0.99922100    3.07820000    3.08811000
 C                 -0.33695600    4.54182500    0.81506000
 H                 -1.14442800    2.88860600   -0.30276800
 C                 -0.39786500    4.32829200    3.21165700
 H                 -1.25420700    2.51265700    3.97893900
 C                 -0.06404900    5.07025900    2.07703600
 H                 -0.08352700    5.10554800   -0.07766700
 H                 -0.18872600    4.72319600    4.20146700
 H                  0.40303200    6.04476500    2.17577300
 H                 -4.57667900   -1.94493400    2.17126300
 C                 -2.71513400   -1.93176100    1.16873000
 C                 -2.01248100   -1.62490900    2.36459100
 C                 -2.03201200   -3.13389900    0.98259600
 H                 -2.54954500   -1.57613900    3.30637600
 H                 -0.93574700   -1.57797600    2.40030900
 H                 -0.95356600   -3.19988200    0.99180100
 H                 -2.56580800   -4.06423300    0.81130800
 H                 -4.83842200    0.23530900    1.26865500 
 
83
V-TS3-1   SCF Done:  E(RM06) =  -3005.77501355
Rh                -1.25931600   -1.18508900   -1.62075000
 Cl                -0.00792000   -1.01373500   -3.83939500
 P                  0.71072400   -0.26340300   -0.39577900
 O                  2.10008400   -0.63492200   -1.18131300
 O                  0.93512300   -0.78665800    1.14080300
 O                  0.88124600    1.34897100   -0.08644100
 C                  4.24960500   -1.55125500   -0.72511300
 H                  3.81418200   -2.53765100   -0.84020800
 C                  5.60952600   -1.39488700   -0.46278600
 H                  6.23364200   -2.27875800   -0.37063100
 C                  6.18143200   -0.12619700   -0.32269800
 C                  5.34425400    0.98706200   -0.46830100
 H                  5.76177700    1.98597900   -0.38005000
 C                  3.98440700    0.85051300   -0.73573700
 H                  3.36337400    1.72718700   -0.86441000
 C                  3.44021300   -0.42670300   -0.84981300
 C                  1.07168800    0.80437200    2.96256900
 H                  0.13630700    1.24784900    2.64600900
 C                  1.72929800    1.26439100    4.09977100
 H                  1.29194800    2.08248800    4.66499000
 C                  2.93276100    0.69148600    4.53212000
 C                  3.45561400   -0.36941300    3.78653300
 H                  4.38130700   -0.84191400    4.10121500
 C                  2.81120000   -0.84121300    2.64289500
 H                  3.22358200   -1.66696500    2.07553900
 C                  1.62624400   -0.24369500    2.23285300
 C                  0.59370200    2.31933900   -2.31826800
 H                  0.68230300    1.35789400   -2.81133000
 C                  0.39881600    3.47271100   -3.08143200
 H                  0.34232200    3.37549800   -4.16156000
 C                  0.28630200    4.73497300   -2.49461800
 C                  0.37581600    4.81306400   -1.09767300
 H                  0.29978100    5.77978500   -0.60793400
 C                  0.56127400    3.67655800   -0.31861900
 H                  0.63251200    3.74543400    0.76103200
 C                  0.66331300    2.42881000   -0.93375200
 C                 -3.21778200   -3.40794800    1.65245800
 H                 -3.00517100   -3.52557900    2.72440300
 H                 -4.25701100   -3.09985900    1.53124400
 C                 -1.06071300   -3.42092400    0.53946500
 C                 -2.19748900   -2.44810200    1.00184300
 C                 -1.63224900   -4.82046300    0.88375800
 H                 -1.42644800   -5.59250600    0.14189900
 H                 -1.22984000   -5.15125300    1.85092300
 C                 -2.79089500   -1.72342800   -0.17711700
 H                 -3.49632600   -2.31650100   -0.75224300
 O                 -3.04509400   -4.65436500    0.97852000
 C                  3.63950500    1.21457400    5.75789000
 H                  4.43753300    0.54115900    6.07796400
 H                  4.09172200    2.19410800    5.56746400
 H                  2.94811900    1.34024400    6.59625100
 C                  0.06240000    5.97315000   -3.32713000
 H                 -0.96719600    6.33579300   -3.23226800
 H                  0.71901500    6.79094300   -3.01596100
 H                  0.24500400    5.78031000   -4.38657000
 C                  7.64944300    0.04591700   -0.02009700
 H                  8.19403800   -0.89447900   -0.12981900
 H                  8.11172900    0.78186300   -0.68437600
 H                  7.80487800    0.39923000    1.00517100
 C                 -2.87654500   -0.34027500   -0.38056500
 H                 -3.61430000    0.03038000   -1.08422700
 H                 -0.16427700   -3.23242000    1.12843900
 C                 -0.67308200   -3.21875100   -0.92753600
 C                  0.63030500   -3.59851800   -1.33123800
 C                 -1.34698400   -3.83944400   -2.00385900
 H                  1.29205700   -4.11009400   -0.63716500
 H                  0.99495300   -3.40768000   -2.33034500
 H                 -1.02721600   -3.68680400   -3.02384100
 H                 -2.16283600   -4.53923900   -1.83800000
 H                 -1.80589900   -1.73230900    1.72421100
 S                 -2.39638500    0.92320100    0.80005100
 C                 -3.98783200    1.63774800    1.23244400
 C                 -5.16532500    0.88540700    1.30226700
 C                 -4.01738900    3.00145000    1.55031300
 C                 -6.36066500    1.49892400    1.67465300
 H                 -5.15383900   -0.17291400    1.06836800
 C                 -5.21212200    3.60026400    1.94300700
 H                 -3.11142800    3.59464500    1.48058600
 C                 -6.38937500    2.85415800    2.00109500
 H                 -7.27053700    0.90862400    1.71842800
 H                 -5.22371200    4.65766400    2.18750100
 H                 -7.32116500    3.32584200    2.29510100
 H                 -2.46262300   -1.53978900   -2.58649900
 
83
V-TS3-2   SCF Done:  E(RM06) =  -3005.77838541
Rh                 0.53067000    1.24095800    0.18673400
 Cl                 0.68005900    1.19303000    2.97365700
 P                 -1.60371500    0.18452200   -0.00799700
 O                 -2.76976600    1.26375500   -0.41969000
 O                 -2.45390400   -0.58764200    1.17853300
 O                 -1.75249000   -0.98918600   -1.16325100
 C                 -5.00292800    1.27870500    0.48228100
 H                 -4.60249100    1.62134700    1.42951300
 C                 -6.37164700    1.10126900    0.30758200
 H                 -7.04105000    1.31166900    1.13683700
 C                 -6.90022500    0.65688600   -0.91241700
 C                 -6.00801800    0.39829700   -1.95704800
 H                 -6.38858900    0.05607600   -2.91474600
 C                 -4.63213200    0.57245700   -1.79953500
 H                 -3.95252700    0.37382800   -2.61961000
 C                 -4.13958800    1.00982700   -0.57645600
 C                 -1.10092600   -2.05716300    2.54342200
 H                 -0.46907600   -1.21829500    2.81517200
 C                 -0.87375600   -3.33057200    3.06295300
 H                 -0.04307700   -3.47731800    3.74737000
 C                 -1.69130600   -4.41556600    2.72492800
 C                 -2.75027300   -4.18676200    1.83795600
 H                 -3.39986100   -5.00990800    1.55460500
 C                 -2.98935900   -2.92198300    1.30405200
 H                 -3.80958400   -2.75281700    0.61577200
 C                 -2.16210900   -1.86295700    1.66488200
 C                 -0.79378900   -0.65619800   -3.35139100
 H                 -1.48230800    0.16176700   -3.53173800
 C                  0.11075200   -1.05433200   -4.33647300
 H                  0.11624300   -0.53151700   -5.28818100
 C                  1.00479600   -2.10773800   -4.12197500
 C                  0.96587000   -2.75931800   -2.88137300
 H                  1.64810700   -3.58158400   -2.68636900
 C                  0.06926200   -2.37542200   -1.88866800
 H                  0.04223200   -2.88876600   -0.93414200
 C                 -0.80795600   -1.32097100   -2.13041400
 C                  4.07678700    3.88697300    0.40621200
 H                  4.49062700    4.42128300    1.27209900
 H                  4.87814400    3.31247500   -0.06407900
 C                  1.75159800    4.09934900    0.81271000
 C                  2.87635100    3.03184800    0.82301700
 C                  2.16222100    4.99673500   -0.37142000
 H                  1.65516100    4.71412500   -1.30026200
 H                  1.95011600    6.05214500   -0.17414400
 C                  2.52878000    1.98183100   -0.20307900
 H                  2.51281900    2.35154200   -1.22542900
 O                  3.57458100    4.82177200   -0.55938200
 C                 -1.45694700   -5.78111200    3.32236200
 H                 -0.39459800   -5.96337400    3.50323700
 H                 -1.97012600   -5.88489500    4.28528900
 H                 -1.83027300   -6.57433700    2.67009200
 C                  1.98432500   -2.53870500   -5.18537400
 H                  3.01773300   -2.43594300   -4.83896500
 H                  1.84225800   -3.58989500   -5.45592900
 H                  1.87665100   -1.94313800   -6.09431300
 C                 -8.38784700    0.47192400   -1.08278100
 H                 -8.78768600   -0.23616400   -0.34999500
 H                 -8.92568800    1.41496300   -0.94051100
 H                 -8.63345500    0.09599600   -2.07815300
 C                  2.61941000    0.59120700   -0.09268900
 H                  2.63941500    0.00378600   -1.00388100
 H                  1.81321400    4.68153200    1.73769200
 C                  0.35955100    3.48158800    0.73023100
 C                 -0.42798600    3.38330600    1.90862300
 C                 -0.68855800    4.06900500    0.00285800
 H                 -0.14965100    3.94349300    2.79391600
 H                 -1.38926800    2.89305300    1.91728900
 H                 -1.66119200    3.60263300   -0.06886200
 H                 -0.55322200    5.00394800   -0.53357800
 H                  3.00380600    2.59680500    1.81307200
 S                  3.26474400   -0.33219400    1.30313500
 C                  4.37173200   -1.46946500    0.45897400
 C                  5.22583900   -1.06214600   -0.57330100
 C                  4.41465200   -2.79476200    0.90867700
 C                  6.09681900   -1.97906300   -1.15872700
 H                  5.21634200   -0.03308500   -0.91496200
 C                  5.30543700   -3.69934700    0.33363000
 H                  3.74757100   -3.11953400    1.70040800
 C                  6.14411300   -3.29765800   -0.70563500
 H                  6.75097600   -1.65530400   -1.96214000
 H                  5.33163700   -4.72383400    0.69090900
 H                  6.82989700   -4.00601300   -1.15865400
 H                  0.41442500    1.32647300   -1.35928500

83
V-TS3-3   SCF Done:  E(RM06) =  -3005.78140384
 Rh                 0.22455200   -1.18229400   -0.69087300
 Cl                 1.34207100   -3.09959500   -2.08346800
 P                 -0.97447900    0.46879500    0.03712100
 O                 -0.41746100    1.16624800    1.41076200
 O                 -2.53557500    0.31381100    0.52827200
 O                 -1.21330500    1.77306500   -0.95353800
 C                 -1.77033700    1.97630900    3.22775500
 H                 -1.98132900    0.95132200    3.51030100
 C                 -2.27001400    3.04176400    3.97580200
 H                 -2.88080100    2.83181800    4.84870100
 C                 -1.99885800    4.36828300    3.62533100
 C                 -1.19981700    4.59870500    2.49774000
 H                 -0.96652500    5.61860300    2.20566300
 C                 -0.69060900    3.54682800    1.74091600
 H                 -0.06511100    3.73893100    0.87710400
 C                 -0.98623000    2.23770500    2.11098000
 C                 -3.77289300   -0.09033300   -1.55259500
 H                 -2.97236500    0.28966200   -2.17166200
 C                 -4.95534700   -0.54144300   -2.14478900
 H                 -5.03967100   -0.50627600   -3.22688100
 C                 -6.02334300   -1.02362200   -1.38574200
 C                 -5.87364200   -1.04247900    0.00874500
 H                 -6.68703600   -1.40490900    0.63107300
 C                 -4.70285200   -0.60606200    0.61660800
 H                 -4.59399300   -0.62273800    1.69542000
 C                 -3.64898500   -0.13167000   -0.16687200
 C                  0.97495700    2.16091000   -1.96190400
 H                  1.48810800    1.86979300   -1.05386500
 C                  1.70830800    2.57930100   -3.07357600
 H                  2.79208400    2.59216800   -3.00894900
 C                  1.08104700    2.98481700   -4.25426300
 C                 -0.32002900    2.96224500   -4.29033900
 H                 -0.83847600    3.27889200   -5.19088600
 C                 -1.06652400    2.53992400   -3.19517600
 H                 -2.15022100    2.52848900   -3.22983700
 C                 -0.41430000    2.13259000   -2.03272600
 C                  1.86100400   -3.20307300    3.02448900
 H                  2.21123700   -4.23610100    3.15206000
 H                  2.62469800   -2.52498900    3.41017600
 C                  0.07721300   -3.58298300    1.53474000
 C                  1.48841900   -2.94233100    1.55730700
 C                 -0.47764100   -3.21640800    2.92392700
 H                 -1.08328400   -2.30369100    2.89813700
 H                 -1.08892000   -4.02073000    3.34427800
 C                  1.41690100   -1.46697000    1.27883700
 H                  0.80229400   -0.90055900    1.97077300
 O                  0.65698600   -2.98702800    3.77258400
 C                 -7.29831200   -1.50563400   -2.03245200
 H                 -8.16829500   -0.95414900   -1.66183900
 H                 -7.26570700   -1.38581000   -3.11741300
 H                 -7.47898600   -2.56472200   -1.82049000
 C                  1.87803500    3.42416400   -5.45749100
 H                  1.80133400    2.69540300   -6.27165500
 H                  1.51884400    4.38029300   -5.84995000
 H                  2.93707900    3.53668500   -5.21564000
 C                 -2.54883000    5.52111700    4.42842800
 H                 -3.06846800    5.17302300    5.32362600
 H                 -1.75405300    6.20325300    4.74567500
 H                 -3.25985500    6.11130000    3.84065100
 C                  2.24466500   -0.71731000    0.48360700
 H                  2.22215600    0.36224400    0.57849200
 H                  0.22248400   -4.66853200    1.49816600
 C                 -0.80728500   -3.21732900    0.35272200
 C                 -0.77177700   -4.02881100   -0.80806800
 C                 -2.20131500   -3.22546100    0.46532800
 H                 -0.31066500   -5.00933900   -0.76488300
 H                 -1.35029600   -3.79014500   -1.68539800
 H                 -2.84274600   -2.97436200   -0.36677100
 H                 -2.68964900   -3.48948900    1.39846200
 H                  2.16662900   -3.44516200    0.86953200
 S                  3.67515000   -1.29211100   -0.43093300
 C                  4.92199900   -0.14784800    0.17623800
 C                  4.95313300    0.31804700    1.49591000
 C                  5.93418900    0.23434300   -0.71385700
 C                  5.97698900    1.16838700    1.91075500
 H                  4.18631400    0.01688600    2.20035700
 C                  6.96574800    1.06626200   -0.28410900
 H                  5.91270500   -0.11313100   -1.74182100
 C                  6.98852400    1.54229600    1.02685800
 H                  5.98769900    1.52815500    2.93482200
 H                  7.74543700    1.35343200   -0.98239400
 H                  7.78729200    2.19848400    1.35638700
 H                 -0.93351000   -1.21994500   -1.80220200

83
V-TS3-4   SCF Done:  E(RM06) =  -3005.84840036
 Rh                -1.10801200   -1.34552600   -1.44148400
 Cl                -2.30126300    0.16316100   -3.12407900
 P                  0.70070500   -0.26310800   -0.55005000
 O                  2.06457400   -0.85244900   -1.26969400
 O                  0.92591000   -0.55312800    1.04284900
 O                  0.98938300    1.37208200   -0.51957100
 C                  4.13846200   -1.94915200   -0.93160800
 H                  3.62892700   -2.88194400   -1.14736600
 C                  5.50539100   -1.92571500   -0.66223800
 H                  6.06046100   -2.85918500   -0.66777000
 C                  6.17139100   -0.72718200   -0.38603400
 C                  5.41796900    0.45303800   -0.39174100
 H                  5.90646400    1.40051000   -0.18268000
 C                  4.05181300    0.44986100   -0.66290900
 H                  3.49327000    1.37597500   -0.65970200
 C                  3.41322000   -0.76123500   -0.92581800
 C                  1.82033800    1.27065700    2.39381100
 H                  1.16012100    1.97886700    1.91266300
 C                  2.68932400    1.68093000    3.40323900
 H                  2.68705800    2.72501600    3.70301900
 C                  3.55610400    0.78342600    4.03733400
 C                  3.52714700   -0.55324400    3.62375400
 H                  4.18714000   -1.27550300    4.09520000
 C                  2.66917900   -0.98085700    2.61316000
 H                  2.65555400   -2.01788100    2.29731800
 C                  1.82534900   -0.06333400    1.99532100
 C                  1.38523800    2.14105800   -2.79302700
 H                  2.07282900    1.32416900   -2.97691300
 C                  1.14310900    3.09195100   -3.78375400
 H                  1.65053900    2.99422700   -4.73888200
 C                  0.26883800    4.16256000   -3.57277500
 C                 -0.36202800    4.25596400   -2.32556600
 H                 -1.04608200    5.07688500   -2.13088500
 C                 -0.13743900    3.31271800   -1.32724700
 H                 -0.63700100    3.38555600   -0.36763000
 C                  0.73595200    2.25532500   -1.56700400
 C                 -4.14717100   -3.57830900    1.08701100
 H                 -4.46379600   -3.76049900    2.12219700
 H                 -5.00627100   -3.21835100    0.51897200
 C                 -1.72304700   -3.53447900    0.68101700
 C                 -2.93411900   -2.60364900    1.06027800
 C                 -2.34696400   -4.93689000    0.87358600
 H                 -1.90958600   -5.72532900    0.26227100
 H                 -2.27552300   -5.23359300    1.92987200
 C                 -3.18472700   -1.42323600    0.16329400
 H                 -3.71573900   -1.60968700   -0.76481300
 O                 -3.71050400   -4.79838700    0.49094700
 C                  4.46860300    1.23770500    5.14971300
 H                  5.34186100    0.58764200    5.24252500
 H                  4.82288200    2.25879400    4.98665800
 H                  3.95149200    1.22683800    6.11605500
 C                 -0.01081900    5.16869300   -4.66162400
 H                 -0.92524700    4.91273600   -5.20871300
 H                 -0.15023300    6.17388100   -4.25503300
 H                  0.80269000    5.20755600   -5.38991700
 C                  7.65449100   -0.69665700   -0.11165800
 H                  8.05135000   -1.70070500    0.05390000
 H                  8.20526900   -0.25964500   -0.95190000
 H                  7.88678700   -0.09300600    0.77049100
 C                 -2.97812800   -0.12513500    0.46575900
 H                 -3.27441600    0.64821000   -0.23372100
 H                 -0.91770100   -3.38494100    1.40246000
 C                 -1.10015300   -3.29934700   -0.69805000
 C                 -0.26126900   -4.26390100   -1.23142500
 C                 -1.98879600   -3.24138300   -1.94767100
 H                 -0.09527000   -5.22968200   -0.75560200
 H                  0.27235000   -4.09228900   -2.15673400
 H                 -1.61535300   -3.45305900   -2.94355700
 H                 -2.99127500   -3.63099100   -1.78137200
 H                 -2.75698600   -2.23345800    2.07199400
 S                 -2.29083300    0.48855600    1.98568800
 C                 -3.24740200    1.99186800    2.21336000
 C                 -4.60885200    2.06774000    1.90045100
 C                 -2.60237200    3.09456900    2.78520400
 C                 -5.30904500    3.24951300    2.13604200
 H                 -5.12285600    1.21138500    1.47874900
 C                 -3.31717100    4.26366100    3.03869300
 H                 -1.54612100    3.04260800    3.02724900
 C                 -4.66941900    4.34830700    2.70877700
 H                 -6.36284000    3.30332100    1.88215100
 H                 -2.80950700    5.11359000    3.48321800
 H                 -5.22083600    5.26344500    2.89735000
 H                 -0.10252700   -1.68680000   -2.53944000

83
V-TS3-5   SCF Done:  E(RM06) =  -3005.78173851
Rh                 1.02195800   -0.61883700   -1.59517700
 Cl                 0.03347200    0.53565500   -3.66395400
 P                 -0.96893400   -0.04881300   -0.34873700
 O                 -0.76907400   -0.27717500    1.27013000
 O                 -2.34431900   -0.85968300   -0.70211000
 O                 -1.57976300    1.47654200   -0.44993100
 C                 -1.80651800   -1.41931900    3.08496500
 H                 -1.22280100   -2.29496500    2.82296800
 C                 -2.66758600   -1.43381500    4.18068000
 H                 -2.75456600   -2.34157100    4.77030700
 C                 -3.41742800   -0.30565700    4.53176800
 C                 -3.27237300    0.84584300    3.74860700
 H                 -3.83915800    1.73809400    3.99809200
 C                 -2.41306500    0.88105700    2.65258500
 H                 -2.31256400    1.78455900    2.06497500
 C                 -1.68919200   -0.26168700    2.32246300
 C                 -4.13193300    0.30248400   -1.84870000
 H                 -3.43005700    0.64284300   -2.60053100
 C                 -5.48539000    0.61059700   -1.94635900
 H                 -5.82978800    1.20500800   -2.78788300
 C                 -6.40881200    0.16547700   -0.99023700
 C                 -5.92901000   -0.60541000    0.07246300
 H                 -6.62032600   -0.97096700    0.82579500
 C                 -4.57447900   -0.91964900    0.18940300
 H                 -4.21336800   -1.52123200    1.01527000
 C                 -3.68456900   -0.45667300   -0.77061800
 C                  0.19130500    2.87595000    0.47978100
 H                  0.49443000    2.09911200    1.17124400
 C                  0.83995100    4.11262400    0.49078500
 H                  1.65509800    4.26849900    1.19088700
 C                  0.45887600    5.14618100   -0.36767900
 C                 -0.60419800    4.90472200   -1.24961100
 H                 -0.92617700    5.68957400   -1.92796100
 C                 -1.25631100    3.67749300   -1.28114800
 H                 -2.07381400    3.49589000   -1.96931200
 C                 -0.85011900    2.66248000   -0.41735700
 C                  2.63259700   -3.74447900    1.05381400
 H                  3.26676200   -4.61798100    0.84962500
 H                  3.03465800   -3.21597300    1.92016100
 C                  1.41243200   -3.66293500   -0.97123500
 C                  2.49455900   -2.87167200   -0.19719800
 C                  0.53252800   -4.23994000    0.15982800
 H                 -0.39125500   -3.67237800    0.30394200
 H                  0.26489400   -5.28368600   -0.03391900
 C                  1.94942500   -1.50363000    0.13747100
 H                  1.20484300   -1.51006000    0.92724200
 O                  1.29713000   -4.15557000    1.37277000
 C                 -7.87199700    0.51209800   -1.11427000
 H                 -8.03148000    1.59371500   -1.05421100
 H                 -8.28021100    0.18336500   -2.07521800
 H                 -8.46246500    0.04510800   -0.32318100
 C                  1.16563900    6.47896300   -0.35972800
 H                  1.71067600    6.64466000   -1.29510300
 H                  0.45818000    7.30692300   -0.25182800
 H                  1.88619800    6.54506600    0.45825700
 C                 -4.33044600   -0.31536200    5.73265300
 H                 -4.59141400   -1.33370600    6.02945200
 H                 -3.85447100    0.16438100    6.59530700
 H                 -5.25828000    0.22818200    5.53556800
 C                  2.55540900   -0.25693100   -0.09231600
 H                  2.23205200    0.58932000    0.50502700
 H                  1.89218800   -4.48958000   -1.50453000
 C                  0.69715400   -2.79287900   -1.99731600
 C                  1.20147600   -2.72869600   -3.31524100
 C                 -0.64870700   -3.02724300   -2.36765600
 H                  2.02754300   -3.36652800   -3.62251800
 H                  0.75028700   -2.09542400   -4.06500300
 H                 -1.15002200   -2.39622200   -3.08727500
 H                 -1.20984900   -3.86618600   -1.96706500
 H                  3.42446600   -2.80293800   -0.76223300
 S                  4.19604800    0.00565500   -0.78913100
 C                  5.14211300    0.48742000    0.66390000
 C                  4.81015600    0.09332700    1.96467000
 C                  6.28542400    1.27018400    0.45279200
 C                  5.60861800    0.48751800    3.03851200
 H                  3.93415800   -0.51913000    2.14497700
 C                  7.08757300    1.64223600    1.52838100
 H                  6.54359500    1.59468000   -0.55059200
 C                  6.75084600    1.25762900    2.82700900
 H                  5.33713700    0.18034500    4.04374900
 H                  7.97124800    2.24697500    1.35041300
 H                  7.37178100    1.55742600    3.66475200
 H                  2.35650900   -0.80469900   -2.46438800

83
IV-5'   SCF Done:  E(RM06) =  -3005.88009928  
 Rh                -1.35898200    0.11091300   -0.59503800
 Cl                -0.59134200    1.28434800   -2.60739700
 P                  0.90900700   -0.03861900    0.00932300
 O                  1.95047500   -0.82444600   -0.94636300
 O                  1.12641600   -0.75703600    1.46292400
 O                  1.69274800    1.38747100    0.13363000
 C                  4.34864300   -0.91749000   -1.07922400
 H                  4.35467200   -1.57398500   -0.21722200
 C                  5.53307500   -0.57965300   -1.73223900
 H                  6.47071900   -0.98318800   -1.36173000
 C                  5.53596600    0.26375000   -2.84894000
 C                  4.30565800    0.75399700   -3.30326800
 H                  4.27499200    1.40303900   -4.17343700
 C                  3.11089700    0.42302200   -2.66769600
 H                  2.16115100    0.79929500   -3.02894100
 C                  3.14782000   -0.40732700   -1.55473300
 C                  3.11543300   -0.10202400    2.69394300
 H                  2.80736900    0.93593000    2.66306800
 C                  4.28862400   -0.47308800    3.34885300
 H                  4.89064100    0.29648400    3.82244500
 C                  4.70223000   -1.80872500    3.40878900
 C                  3.90025400   -2.77268900    2.78546100
 H                  4.19602800   -3.81710300    2.81444000
 C                  2.72648800   -2.42028400    2.12304200
 H                  2.11277700   -3.17248500    1.64068600
 C                  2.34504200   -1.08393400    2.08167400
 C                  1.44893100    3.73099900   -0.19879800
 H                  2.01349300    3.62174700   -1.11730100
 C                  1.00019900    4.97641000    0.22604700
 H                  1.22458400    5.85081200   -0.37768300
 C                  0.26323000    5.12398100    1.40993200
 C                 -0.00269300    3.97635300    2.16043900
 H                 -0.56474700    4.05806500    3.08571200
 C                  0.44580300    2.71764600    1.75427600
 H                  0.24147600    1.84712700    2.36559700
 C                  1.16341600    2.60596800    0.56924200
 C                 -2.67055700   -3.77684100    1.13855900
 H                 -2.30135400   -4.47621500    1.90073300
 H                 -3.69335200   -3.49366400    1.39180900
 C                 -0.91418300   -2.87503300   -0.30746100
 C                 -1.69958000   -2.57654900    1.00801500
 C                 -1.36379000   -4.31707800   -0.62932300
 H                 -1.36838900   -4.58288000   -1.68555200
 H                 -0.71011200   -5.02495900   -0.09914300
 C                 -2.41143500   -1.25354800    0.92066500
 H                 -3.40841500   -1.27743800    0.49754200
 O                 -2.69557600   -4.41604600   -0.13729700
 C                  5.95634800   -2.20233000    4.14840200
 H                  6.68291300   -1.38673800    4.16751200
 H                  5.73407100   -2.46378800    5.18918200
 H                  6.43490900   -3.07272200    3.69283100
 C                 -0.22788300    6.48142100    1.84731600
 H                 -0.97591700    6.87537100    1.15132600
 H                 -0.68605500    6.44110000    2.83773000
 H                  0.58849700    7.20911600    1.88382500
 C                  6.82565500    0.65207000   -3.52817600
 H                  7.58509600   -0.12648600   -3.42289300
 H                  6.67686700    0.83903100   -4.59448800
 H                  7.23956200    1.56946500   -3.09416500
 C                 -1.98362600   -0.11501800    1.56316300
 H                 -2.63721300    0.74090100    1.67905500
 H                 -1.10936000   -0.14392800    2.20092800
 S                 -3.48900300    1.07371900   -1.25486800
 C                 -4.86842100    0.63014000   -0.20321800
 C                 -5.69504100   -0.45743300   -0.53294500
 C                 -5.20220700    1.40681600    0.91826100
 C                 -6.81280100   -0.76297200    0.24111900
 H                 -5.46171200   -1.05994200   -1.40429800
 C                 -6.32317400    1.10018300    1.68882400
 H                 -4.58791700    2.26268900    1.17724300
 C                 -7.13118100    0.01337000    1.35591800
 H                 -7.43937700   -1.60643200   -0.03227000
 H                 -6.56644700    1.71604900    2.54927900
 H                 -8.00401800   -0.22339700    1.95580700
 H                  0.15861100   -2.86711800   -0.10760600
 C                 -1.20709200   -1.83790300   -1.38908700
 C                 -0.63776400   -2.07491300   -2.75131500
 C                 -2.14372800   -2.12230400   -2.52542000
 H                 -0.08992000   -3.00359300   -2.89119400
 H                 -0.26664500   -1.24650900   -3.33677000
 H                 -2.70325500   -1.29850700   -2.94532200
 H                 -2.67443600   -3.06907700   -2.53021500
 H                 -1.00767500   -2.55478400    1.85025400

83
IV-TS3'   SCF Done:  E(RM06) =  -3005.82973603
 Rh                -1.32084400    0.02552100   -0.62750000
 Cl                -0.52021600    1.15539100   -2.72096800
 P                  0.86699700   -0.06413300    0.00955300
 O                  1.92706100   -0.88309100   -0.92172600
 O                  1.11367900   -0.73747700    1.48908900
 O                  1.68309400    1.35571000    0.09498800
 C                  4.32525200   -1.02655900   -1.00006800
 H                  4.30032300   -1.68000300   -0.13606800
 C                  5.53114600   -0.71568600   -1.62686400
 H                  6.45158700   -1.13822900   -1.23459100
 C                  5.57730200    0.12624500   -2.74355100
 C                  4.36754400    0.64188500   -3.22456900
 H                  4.37011000    1.29161300   -4.09495300
 C                  3.15234100    0.33758500   -2.61500700
 H                  2.21836000    0.73461800   -2.99547200
 C                  3.14373700   -0.49246300   -1.49987700
 C                  3.07720100    0.02510600    2.69834600
 H                  2.74872900    1.05339700    2.61285000
 C                  4.25061700   -0.28667400    3.38292300
 H                  4.83025300    0.51901600    3.82342100
 C                  4.69191100   -1.60791200    3.51638300
 C                  3.91700500   -2.61884300    2.93495100
 H                  4.23343500   -3.65418400    3.02128600
 C                  2.74425200   -2.32517200    2.24271000
 H                  2.15261500   -3.11462800    1.79333600
 C                  2.33204000   -1.00128300    2.12708100
 C                  1.50065100    3.68575900   -0.34330800
 H                  2.08452100    3.52515200   -1.24203900
 C                  1.07086400    4.95829800    0.01599500
 H                  1.33044600    5.80059500   -0.61878600
 C                  0.30772300    5.17322200    1.17229000
 C                 -0.00331700    4.06462700    1.96342200
 H                 -0.58762000    4.19819300    2.86882300
 C                  0.42544300    2.78032700    1.62252600
 H                  0.18113100    1.94020000    2.26111400
 C                  1.17043100    2.59918200    0.46253100
 C                 -2.60011100   -3.72407300    1.38632300
 H                 -2.06332800   -4.49511500    1.95711600
 H                 -3.43064500   -3.35306200    1.98778000
 C                 -1.12569400   -3.17456600   -0.45712000
 C                 -1.62562200   -2.62145000    0.91788400
 C                 -2.01129500   -4.43427100   -0.67506800
 H                 -2.37601700   -4.56240100   -1.69408200
 H                 -1.44064700   -5.32969000   -0.39431600
 C                 -2.32805100   -1.29434000    0.78549800
 H                 -3.33896900   -1.35521500    0.39717600
 O                 -3.13449100   -4.28337500    0.18760600
 C                  5.94484800   -1.93643300    4.28942600
 H                  6.65339900   -1.10493000    4.27645400
 H                  5.71576400   -2.15093600    5.33949700
 H                  6.44771200   -2.81746400    3.88307100
 C                 -0.16484400    6.55861300    1.53711300
 H                 -0.89157200    6.93432300    0.80905700
 H                 -0.64339000    6.57266500    2.51869000
 H                  0.66444200    7.27234700    1.55746800
 C                  6.88981400    0.48834300   -3.39312100
 H                  7.63163600   -0.30457700   -3.27007000
 H                  6.76975900    0.67721400   -4.46281100
 H                  7.31178700    1.39789800   -2.95039200
 C                 -1.95900000   -0.13553900    1.46259100
 H                 -2.67718200    0.66077000    1.61700000
 H                 -1.11441300   -0.14659600    2.13967000
 S                 -3.55069700    0.88608700   -1.40481300
 C                 -4.85498500    0.68783700   -0.19664700
 C                 -5.76704600   -0.37855400   -0.27735900
 C                 -5.04390400    1.64225100    0.81824200
 C                 -6.82699000   -0.48618100    0.62214800
 H                 -5.64923200   -1.12104200   -1.05972900
 C                 -6.10443400    1.53358200    1.71630700
 H                 -4.35962400    2.48119400    0.89032100
 C                 -7.00101300    0.46856600    1.62404000
 H                 -7.52035700   -1.31752700    0.53578700
 H                 -6.23204200    2.28724400    2.48769700
 H                 -7.82793100    0.38601400    2.32214300
 H                 -0.08337500   -3.47999300   -0.35960400
 C                 -1.16414200   -2.15897200   -1.59579500
 C                 -0.27786800   -2.33035500   -2.67400600
 C                 -2.29286100   -1.89582100   -2.39191300
 H                  0.33574800   -3.22526900   -2.73171200
 H                 -0.18142700   -1.60092800   -3.46478900
 H                 -2.25758600   -1.17287700   -3.19128900
 H                 -3.21249800   -2.46377600   -2.28031000
 H                 -0.78446100   -2.52133400    1.60254200

83
IV-6'   SCF Done:  E(RM06) =  -3005.89209969 
 Rh                -1.28564100    0.31540900   -0.76046300
 Cl                -0.40112200    1.66714200   -2.60351000
 P                  0.96767500   -0.00878400   -0.12734100
 O                  2.07038100   -0.51218400   -1.20021800
 O                  1.14159600   -1.04601700    1.12600400
 O                  1.71761600    1.36149500    0.37021200
 C                  4.47683500   -0.47340400   -1.09580300
 H                  4.44744000   -1.28100900   -0.37447300
 C                  5.69298800    0.03908100   -1.54770900
 H                  6.61624400   -0.38156800   -1.16069500
 C                  5.74475900    1.07645000   -2.48409300
 C                  4.53175800    1.58415400   -2.96751600
 H                  4.53986700    2.38440400   -3.70197300
 C                  3.30828100    1.08368100   -2.53037800
 H                  2.37268000    1.47558500   -2.91108800
 C                  3.29445600    0.05983700   -1.59029100
 C                  3.07315700   -0.77832600    2.57230700
 H                  2.77269200    0.23529900    2.80808500
 C                  4.21095500   -1.33370200    3.15800000
 H                  4.79049800   -0.73198700    3.85141700
 C                  4.61601200   -2.64170400    2.87328000
 C                  3.84360200   -3.38642900    1.97172900
 H                  4.13427100   -4.40444000    1.72930800
 C                  2.70650100   -2.84812900    1.37585400
 H                  2.11601500   -3.42695600    0.67495700
 C                  2.33011300   -1.54437400    1.68264300
 C                  1.17208500    3.68515400    0.47476000
 H                  1.62569900    3.80610700   -0.50181200
 C                  0.64152500    4.77291000    1.16010300
 H                  0.68698400    5.75648300    0.70190100
 C                  0.05046100    4.62495100    2.42314000
 C                  0.01598800    3.34500300    2.98241800
 H                 -0.42567100    3.19919500    3.96352100
 C                  0.54813900    2.24222500    2.31184500
 H                  0.52938900    1.26220900    2.77271100
 C                  1.11503800    2.42095500    1.05510700
 C                 -2.90783000   -3.55809100    1.32942800
 H                 -2.44012400   -4.43409100    1.80063100
 H                 -3.56736500   -3.08079700    2.05635800
 C                 -1.47849700   -3.40893300   -0.54193900
 C                 -1.81636100   -2.63258600    0.75841700
 C                 -2.84310200   -4.02513500   -0.94648500
 H                 -3.33112300   -3.48861900   -1.76394800
 H                 -2.72195400   -5.07117600   -1.24768500
 C                 -2.40262200   -1.25934900    0.57715800
 H                 -3.37403300   -1.22539100    0.09893100
 O                 -3.69844500   -3.94141300    0.20527400
 C                  5.83252300   -3.24605500    3.52933900
 H                  6.45595000   -2.48189700    3.99834100
 H                  5.54677100   -3.96144700    4.30834900
 H                  6.44867900   -3.78916500    2.80732900
 C                 -0.52569500    5.81618500    3.14699600
 H                 -1.35384800    6.25975900    2.58485000
 H                 -0.90309900    5.54081900    4.13403600
 H                  0.22432600    6.60178200    3.28223400
 C                  7.06141100    1.64799400   -2.94823300
 H                  7.89197100    0.97495100   -2.72415100
 H                  7.05971100    1.83653600   -4.02530100
 H                  7.27264700    2.60400800   -2.45607800
 C                 -1.98693900   -0.16544400    1.30021200
 H                 -2.63884100    0.68621100    1.45294300
 H                 -1.14866900   -0.25344200    1.97972100
 S                 -3.39309500    1.28300600   -1.46255300
 C                 -4.79996000    0.77669100   -0.47690300
 C                 -5.63970100   -0.26364600   -0.90875700
 C                 -5.14154100    1.46623100    0.69819200
 C                 -6.77663700   -0.61063400   -0.18106700
 H                 -5.40254700   -0.79555000   -1.82408200
 C                 -6.28067600    1.11851300    1.42250700
 H                 -4.51806100    2.28750200    1.03558700
 C                 -7.10095100    0.07722800    0.98823600
 H                 -7.41161100   -1.41805100   -0.53242900
 H                 -6.52950000    1.66709600    2.32584200
 H                 -7.98845300   -0.19134600    1.55212400
 H                 -0.81769200   -4.22764300   -0.24666000
 C                 -0.78715100   -2.61350000   -1.62092400
 C                  0.33045700   -3.07938300   -2.20300100
 C                 -1.38600400   -1.34670500   -2.07909300
 H                  0.76458500   -4.03358900   -1.91899500
 H                  0.83578800   -2.52762400   -2.98826200
 H                 -0.89352000   -0.94646000   -2.96010000
 H                 -2.46113000   -1.39693700   -2.23122400
 H                 -0.94713500   -2.58523200    1.41420800

83
IV-7'   SCF Done:  E(RM06) =  -3005.88810948     
Rh                -1.43084200    0.24531500    0.31859200
 Cl                -1.63778500   -1.66566200   -1.14041500
 P                  0.89570100   -0.05188100    0.11746000
 O                  1.72235400    1.00414800    1.05154900
 O                  1.55294900    0.15482200   -1.34899100
 O                  1.53320600   -1.51214500    0.48287200
 C                  3.54950100    2.43608900    0.44556400
 H                  2.84270600    3.08757100   -0.05628000
 C                  4.90586400    2.74856000    0.49179200
 H                  5.25326300    3.66055200    0.01551400
 C                  5.82471100    1.91144100    1.13780100
 C                  5.33973600    0.74457800    1.73878300
 H                  6.02919100    0.07634200    2.24569700
 C                  3.98500700    0.41611100    1.70455500
 H                  3.62493300   -0.48788100    2.18080200
 C                  3.10155400    1.26816000    1.05285200
 C                  1.79818000   -1.72649900   -2.84895700
 H                  0.73653000   -1.92577700   -2.76048100
 C                  2.60805800   -2.49622200   -3.67882900
 H                  2.16047400   -3.30955100   -4.24276100
 C                  3.98033100   -2.24000000   -3.80431500
 C                  4.51891500   -1.18180400   -3.06656100
 H                  5.57819500   -0.95680200   -3.14577300
 C                  3.72403900   -0.40146700   -2.22600300
 H                  4.15011600    0.41812200   -1.65986800
 C                  2.36974700   -0.68551700   -2.12545700
 C                  0.89893300   -1.95949000    2.79248500
 H                  1.06977700   -0.92664600    3.07204200
 C                  0.50278700   -2.89037200    3.75550500
 H                  0.35650800   -2.55549300    4.77782600
 C                  0.30372800   -4.23475400    3.43291200
 C                  0.51331500   -4.62771700    2.10299800
 H                  0.36771000   -5.66664200    1.82191400
 C                  0.89926700   -3.71421800    1.12883800
 H                  1.05244000   -4.02096900    0.10071900
 C                  1.08432000   -2.38043600    1.48106800
 C                 -1.67353900    4.79975100    1.57866300
 H                 -2.52106900    5.27455000    2.09119800
 H                 -0.82906800    4.75923000    2.26902800
 C                 -2.25001200    3.65467200   -0.50997900
 C                 -2.11111800    3.40286700    1.03564600
 C                 -2.16041600    5.18248000   -0.60025600
 H                 -1.76181200    5.56274400   -1.54036500
 H                 -3.15542300    5.62258500   -0.44189500
 C                 -1.09305700    2.36254100    1.39596200
 H                 -0.07503100    2.57838900    1.09455600
 O                 -1.28051300    5.57669300    0.45225500
 C                  4.84016600   -3.08319000   -4.71280900
 H                  4.82197700   -4.13625200   -4.41426400
 H                  4.48749700   -3.03958400   -5.74825400
 H                  5.88037200   -2.75130000   -4.70057300
 C                 -0.11550200   -5.24103300    4.47526100
 H                 -1.04342400   -5.74651700    4.19013400
 H                  0.64399300   -6.01887900    4.60609500
 H                 -0.27751800   -4.76754900    5.44582000
 C                  7.28674300    2.27543700    1.20838400
 H                  7.61977800    2.77694100    0.29619400
 H                  7.48242600    2.95966600    2.04175600
 H                  7.91305400    1.39318800    1.35873000
 C                 -1.29111100    1.35940800    2.30859200
 H                 -0.45181200    0.84888000    2.76559200
 H                 -2.24943400    1.23108500    2.79909600
 S                 -3.80604700    0.33081100    0.76845400
 C                 -4.75906700   -0.65799700   -0.37671300
 C                 -5.05776500   -1.99785900   -0.08874900
 C                 -5.30357300   -0.08235900   -1.53421300
 C                 -5.87731900   -2.73992000   -0.93628400
 H                 -4.64521400   -2.45693200    0.80282000
 C                 -6.11671900   -0.82993500   -2.38515500
 H                 -5.09717500    0.95732500   -1.76421700
 C                 -6.40808100   -2.16107500   -2.08969000
 H                 -6.09857400   -3.77541900   -0.69581900
 H                 -6.52778300   -0.36686100   -3.27711900
 H                 -7.04488200   -2.74150600   -2.74969600
 H                 -3.23630700    3.31280200   -0.83161000
 C                 -1.21290300    2.86692100   -1.29039900
 C                 -1.50126500    1.43087000   -1.45693300
 C                 -0.09257600    3.40081300   -1.80186600
 H                 -2.53337300    1.23379700   -1.73850500
 H                 -0.81241800    0.92771800   -2.12843500
 H                  0.62566900    2.78835400   -2.33743800
 H                  0.14394800    4.45531200   -1.71107100
 H                 -3.07798000    3.12659500    1.45370100

83
IV-TS4'   SCF Done:  E(RM06) =  -3005.85794515 
 Rh                -1.37719700   -0.40185800   -0.36660200
 Cl                -1.61659100    1.35493600    1.35015600
 P                  0.86122600    0.00850200   -0.14399700
 O                  1.74195700   -0.77937000   -1.28165100
 O                  1.59894800   -0.42017200    1.24129500
 O                  1.41462400    1.54847700   -0.23706700
 C                  3.71093900   -2.12482800   -1.03196600
 H                  3.08874900   -2.92991600   -0.65716000
 C                  5.08495300   -2.29339100   -1.18071400
 H                  5.53136500   -3.24666600   -0.91301600
 C                  5.89755400   -1.26089400   -1.66713100
 C                  5.28528900   -0.04947100   -2.00512400
 H                  5.88916000    0.76784400   -2.38763300
 C                  3.91011600    0.13651400   -1.86591100
 H                  3.45118100    1.07809000   -2.14266500
 C                  3.13295500   -0.90554600   -1.37313100
 C                  1.80513500    1.25065500    2.98008600
 H                  0.74259400    1.45077200    2.90393100
 C                  2.59903900    1.91310000    3.91162900
 H                  2.13765600    2.64217000    4.57175900
 C                  3.97300200    1.65612300    4.01728700
 C                  4.52862500    0.70721000    3.15447800
 H                  5.58946000    0.48313500    3.21478300
 C                  3.74949700    0.03617800    2.21082100
 H                  4.18987000   -0.69964800    1.54833900
 C                  2.39276700    0.31838600    2.13055800
 C                  0.51050100    2.31666800   -2.37139700
 H                  0.51056900    1.31421400   -2.78100600
 C                  0.08847300    3.39093300   -3.15797900
 H                 -0.24150000    3.19613700   -4.17395100
 C                  0.09159900    4.69997000   -2.67180800
 C                  0.53258300    4.90759600   -1.35670200
 H                  0.54755400    5.91442000   -0.94929800
 C                  0.94824600    3.85035100   -0.55580300
 H                  1.28001400    4.01457100    0.46304800
 C                  0.93191400    2.55508400   -1.06794300
 C                 -1.32227000   -4.81102000   -1.66360100
 H                 -2.15214500   -5.52761800   -1.73779600
 H                 -0.89844300   -4.66484900   -2.65918800
 C                 -1.73592800   -3.93666200    0.49333300
 C                 -1.81009000   -3.51325500   -1.00078200
 C                 -0.50449200   -4.86039100    0.52849800
 H                  0.39995100   -4.33368700    0.84800200
 H                 -0.65487700   -5.71695100    1.19322400
 C                 -0.89400700   -2.36227000   -1.34162000
 H                  0.14807700   -2.54385000   -1.10547800
 O                 -0.29176900   -5.32572800   -0.81460400
 C                  4.81795200    2.38832200    5.03022100
 H                  4.85014400    3.46256100    4.81989800
 H                  4.41748600    2.27420000    6.04240100
 H                  5.84617900    2.02043900    5.03384900
 C                 -0.35956600    5.85884800   -3.52586700
 H                 -1.20519400    6.38419900   -3.07042000
 H                  0.44037300    6.59502800   -3.65578100
 H                 -0.67035600    5.52608300   -4.51854800
 C                  7.38144600   -1.46468500   -1.84703300
 H                  7.81266300   -2.02769400   -1.01488900
 H                  7.59491100   -2.02968000   -2.76134900
 H                  7.91039900   -0.51198100   -1.92104400
 C                 -1.17058700   -1.39962800   -2.30710500
 H                 -0.36183200   -0.89662600   -2.82398400
 H                 -2.12235900   -1.39603600   -2.82788900
 S                 -3.74137700   -0.65277100   -0.77205000
 C                 -4.83358300    0.42023400    0.14482300
 C                 -4.71523900    1.81544300    0.07606700
 C                 -5.90392700   -0.14312100    0.85540900
 C                 -5.65135300    2.62827900    0.70896400
 H                 -3.89139900    2.25615800   -0.47018700
 C                 -6.83215000    0.67662200    1.49543900
 H                 -6.01800900   -1.22105500    0.89757800
 C                 -6.70882800    2.06344000    1.42395500
 H                 -5.55182800    3.70726600    0.64571200
 H                 -7.65546300    0.22888000    2.04300400
 H                 -7.43510900    2.70132800    1.91728400
 H                 -2.62874300   -4.54164200    0.69250900
 C                 -1.74857100   -2.77481100    1.46142200
 C                 -2.84320500   -1.82716100    1.31187800
 C                 -0.92399500   -2.65868100    2.52097800
 H                 -3.80185600   -2.28183000    1.11008400
 H                 -2.87873500   -0.97510500    1.97754900
 H                 -0.98466100   -1.80614800    3.18873700
 H                 -0.19025400   -3.41685600    2.76949000
 H                 -2.83487700   -3.29363200   -1.30184900

83
IV-8'   SCF Done:  E(RM06) =  -3005.90530336
 Rh                -1.24318500   -0.37013900   -0.27214800
 Cl                -1.49405000    1.19750300    1.61470600
 P                  0.95847600   -0.01264300   -0.17327500
 O                  1.78038100   -0.71410300   -1.40479900
 O                  1.73441300   -0.59579400    1.13257800
 O                  1.54383300    1.51820400   -0.13415300
 C                  3.70100800   -2.14676200   -1.36010400
 H                  3.05445500   -2.96897500   -1.07446700
 C                  5.06679300   -2.34412600   -1.55359700
 H                  5.48035900   -3.33854600   -1.41442700
 C                  5.91020800   -1.28907500   -1.92149500
 C                  5.33896700   -0.02240900   -2.09178200
 H                  5.96838300    0.81530700   -2.37726200
 C                  3.97470400    0.19281600   -1.90648400
 H                  3.54884400    1.17828500   -2.05145700
 C                  3.16457100   -0.87597400   -1.53624700
 C                  2.00662800    0.89843900    3.01875700
 H                  0.94877600    1.13187600    2.98010500
 C                  2.83198300    1.44681600    3.99589900
 H                  2.40051100    2.12159100    4.72990600
 C                  4.19910100    1.14321200    4.05572600
 C                  4.71610000    0.26464000    3.09923900
 H                  5.77034100    0.00540100    3.12236300
 C                  3.90535900   -0.29148900    2.10879000
 H                  4.31428400   -0.97467400    1.37369100
 C                  2.55647500    0.03514900    2.07599500
 C                  0.65253200    2.50523200   -2.18026100
 H                  0.67997200    1.55417600   -2.69777200
 C                  0.22044400    3.65217900   -2.84985200
 H                 -0.09332500    3.56501000   -3.88572700
 C                  0.19283500    4.89952600   -2.22220800
 C                  0.61268800    4.96813200   -0.88586100
 H                  0.60286500    5.92353400   -0.36914800
 C                  1.03780500    3.83611000   -0.20025200
 H                  1.35305800    3.89385400    0.83521100
 C                  1.05215900    2.60526600   -0.85199500
 C                 -1.62728800   -4.61705500   -1.89446200
 H                 -2.49639300   -5.22039500   -2.19043900
 H                 -1.00538900   -4.44955200   -2.77660600
 C                 -2.35552300   -3.87258200    0.21783500
 C                 -2.09039600   -3.31556900   -1.21613200
 C                 -1.19084400   -4.85740000    0.39445200
 H                 -0.30923700   -4.37872500    0.83178700
 H                 -1.46394600   -5.71370100    1.01837200
 C                 -1.01332200   -2.25485700   -1.35980100
 H                 -0.01273100   -2.61645700   -1.14186300
 O                 -0.84579600   -5.32048900   -0.92144800
 C                  5.07800300    1.75698800    5.11753900
 H                  5.18347400    2.83726000    4.97043300
 H                  4.65868200    1.61137200    6.11771200
 H                  6.08033300    1.32341800    5.10804200
 C                 -0.26612600    6.13896400   -2.94971600
 H                 -1.10700400    6.61529600   -2.43556700
 H                  0.53335400    6.88463800   -3.01072700
 H                 -0.58519700    5.90992200   -3.96870200
 C                  7.38284600   -1.51462900   -2.15876100
 H                  7.75470900   -2.36951200   -1.58902200
 H                  7.58572700   -1.71654100   -3.21669500
 H                  7.97294500   -0.63813400   -1.87956100
 C                 -1.13965500   -1.18229500   -2.25784600
 H                 -0.27074800   -0.79026700   -2.77173200
 H                 -2.08257100   -1.02284000   -2.77508500
 S                 -3.68871200   -0.84203700   -0.24542100
 C                 -4.70499800    0.57026500    0.21018900
 C                 -4.45957400    1.77595900   -0.45395600
 C                 -5.77647000    0.46253200    1.09889400
 C                 -5.28360900    2.87274500   -0.21888300
 H                 -3.61979500    1.86351100   -1.13447700
 C                 -6.58791000    1.57283800    1.33537300
 H                 -5.99140900   -0.46967500    1.60673800
 C                 -6.34758100    2.77732400    0.67865600
 H                 -5.08307500    3.80793000   -0.73132300
 H                 -7.41409900    1.48654100    2.03366500
 H                 -6.98276800    3.63678900    0.86522600
 H                 -3.27661000   -4.46496000    0.12652800
 C                 -2.59189400   -2.88577700    1.33920500
 C                 -3.79471500   -1.97733000    1.22907600
 C                 -1.88020500   -2.86269900    2.46985000
 H                 -4.71545700   -2.55397600    1.11466000
 H                 -3.87208800   -1.34433900    2.11035900
 H                 -2.11030200   -2.16148700    3.26537800
 H                 -1.04661100   -3.53098600    2.65124900
 H                 -3.01709400   -2.97416800   -1.67893800

93
PdL2   SCF Done:  E(RM06) =  -2887.04194894
 Pd                -0.04005800   -0.05920700   -0.34493200
 P                 -2.29988600    0.23834300   -0.54545700
 O                 -2.98873800   -0.57919700   -1.78213900
 O                 -2.91994900    1.72501800   -0.89840900
 O                 -3.30099800   -0.09902200    0.73758100
 C                 -4.65668900    0.33313300   -3.26143000
 H                 -3.89463000    0.95752600   -3.71336100
 C                 -5.96729300    0.34909900   -3.73210800
 H                 -6.22075100    1.00144900   -4.56262700
 C                 -6.95828100   -0.45814500   -3.15954700
 C                 -6.59085000   -1.29396000   -2.09928000
 H                 -7.33522600   -1.93891200   -1.64168400
 C                 -5.28325900   -1.32394200   -1.61643000
 H                 -5.00964900   -1.98373800   -0.80151300
 C                 -4.32501300   -0.50355400   -2.20094500
 C                 -1.35765900    3.53052700   -0.53409000
 H                 -0.71186500    3.12209800   -1.30308000
 C                 -1.02792000    4.71314800    0.12354300
 H                 -0.10698000    5.22419500   -0.14203700
 C                 -1.86179200    5.25780000    1.10885500
 C                 -3.04657400    4.57894400    1.41385300
 H                 -3.71783400    4.98285000    2.16590500
 C                 -3.39075700    3.39194400    0.76779700
 H                 -4.31527100    2.87680700    1.00219500
 C                 -2.54054800    2.87377300   -0.20254900
 C                 -3.03935600   -0.49661800    3.07317800
 H                 -3.34314800    0.52942100    3.24873000
 C                 -2.74205500   -1.34848100    4.13149700
 H                 -2.82109800   -0.97397900    5.14811700
 C                 -2.34026100   -2.67380000    3.91218800
 C                 -2.25281800   -3.11865500    2.59068000
 H                 -1.94947200   -4.14123600    2.38744600
 C                 -2.55492800   -2.27956200    1.51624000
 H                 -2.49888800   -2.65314800    0.50001100
 C                 -2.94392500   -0.96656100    1.76475900
 C                 -1.48051600    6.52908300    1.82620700
 H                 -0.71854700    6.33917200    2.59045700
 H                 -1.06465400    7.26923000    1.13711000
 H                 -2.34000200    6.97996400    2.32714900
 C                 -2.00738300   -3.57964700    5.07194000
 H                 -1.83378800   -4.60584300    4.74113500
 H                 -1.10467300   -3.24263900    5.59254200
 H                 -2.81432800   -3.59701700    5.81084300
 C                 -8.38183200   -0.40887600   -3.65657600
 H                 -8.94444700    0.39203500   -3.16336800
 H                 -8.42562200   -0.21724400   -4.73169100
 H                 -8.90941800   -1.34473700   -3.45763500
 P                  2.22801900   -0.09038800   -0.65809000
 O                  2.79297300    1.18332300   -1.51212100
 O                  2.95638500   -1.28093600   -1.53832400
 O                  3.25395300   -0.14615600    0.64725800
 C                  4.12069900    1.41374100   -1.90048500
 C                  4.98061900    2.09949100   -1.05135900
 C                  4.53418600    1.02705100   -3.17186800
 C                  6.27472800    2.39077100   -1.48285500
 H                  4.64155700    2.40968400   -0.06986900
 C                  5.82820300    1.32779600   -3.58675900
 H                  3.84678100    0.50207200   -3.82495300
 C                  6.72299000    2.01014500   -2.75156000
 H                  6.94296400    2.92797600   -0.81652300
 H                  6.14641500    1.02671100   -4.58074100
 C                  2.88712500    0.21737400    1.93812000
 C                  2.21556700    1.40479800    2.21550000
 C                  3.26760400   -0.63344100    2.97465200
 C                  1.91679900    1.72782000    3.54096900
 H                  1.93192100    2.07945600    1.41611100
 C                  2.97032100   -0.29053700    4.28911500
 H                  3.79160800   -1.55381800    2.74149300
 C                  2.28619000    0.89367300    4.59876100
 H                  1.39020400    2.65483900    3.74667400
 H                  3.27380300   -0.95910200    5.08975800
 C                  2.71676500   -2.63279400   -1.28532100
 C                  1.56152800   -3.23963800   -1.76836300
 C                  3.67880800   -3.37606500   -0.60795800
 C                  1.37101200   -4.60523500   -1.56086500
 H                  0.82841400   -2.65085600   -2.30821100
 C                  3.47440900   -4.74008900   -0.41367300
 H                  4.57945400   -2.88934000   -0.25156800
 C                  2.31813400   -5.37838500   -0.88016700
 H                  0.47003600   -5.07535500   -1.94366800
 H                  4.23137200   -5.31756000    0.10905200
 C                  8.12975100    2.30781000   -3.20850000
 H                  8.14576100    2.69641100   -4.23071300
 H                  8.61472300    3.04178500   -2.56118000
 H                  8.74804400    1.40330300   -3.20057100
 C                  1.95752800    1.24277400    6.02933500
 H                  1.53452200    2.24648700    6.10882200
 H                  1.22920000    0.54248000    6.45208000
 H                  2.84639200    1.20186700    6.66636600
 C                  2.09550800   -6.85054600   -0.63644400
 H                  1.69444400   -7.02836600    0.36785100
 H                  1.38374800   -7.27217000   -1.34982800
 H                  3.02798600   -7.41577200   -0.71407500

128
PdI-TS1-a   SCF Done:  E(RM06) =  -3942.458643674   
 C                 -1.02784700   -0.61876500    1.28183100
 C                 -0.60728100    1.10993700    1.91062700
 H                 -1.42446700   -0.75934800    0.27981100
 H                 -0.57970200   -1.50206500    1.72671800
 H                  0.08724500    1.25741500    2.73344700
 H                 -0.75911600    1.97738700    1.27488300
 C                 -1.77161900    0.27069000    2.16931800
 C                 -2.90277600    0.29476100    2.86373300
 H                 -3.14815700    1.17376200    3.45988800
 C                 -3.89267200   -0.83397500    2.91635400
 H                 -3.58814100   -1.64951600    2.24939800
 H                 -3.94893900   -1.24338900    3.93001100
 O                 -5.23229500   -0.40649300    2.63214900
 C                 -5.49962500   -0.14627100    1.24871900
 H                 -4.60124400    0.25208000    0.75922500
 H                 -6.25416300    0.64123700    1.23140400
 C                 -5.97004000   -1.38970000    0.54785900
 H                 -5.32022700   -2.25495200    0.66699100
 C                 -7.07746000   -1.54395200   -0.18500300
 H                 -7.28237700   -2.52448000   -0.60963700
 C                 -8.10163500   -0.49521600   -0.49519400
 H                 -7.77209000    0.50734300   -0.23152800
 H                 -8.35452200   -0.51441700   -1.55720300
 S                 -9.65248000   -0.89771100    0.43990400
 C                -10.90938500    0.07522600   -0.38581300
 C                -10.62916800    1.22611100   -1.13141400
 C                -12.24132200   -0.33453900   -0.23034200
 C                -11.66913700    1.94612300   -1.72008200
 H                 -9.60975400    1.57177300   -1.25385100
 C                -13.27284800    0.40022600   -0.80779500
 H                -12.47054500   -1.23182300    0.33602200
 C                -12.99283500    1.54179600   -1.56018100
 H                -11.43673000    2.83404700   -2.29976300
 H                -14.29875000    0.07020900   -0.67819400
 H                -13.79783000    2.10780900   -2.01694300
 Pd                 1.03157300    0.19458800    0.51470800
 P                  1.77064600   -1.55742900   -0.85102300
 P                  2.70088200    1.83785400    0.41327100
 O                  1.32908000   -3.15714900   -0.58864900
 O                  3.39845500   -1.69106100   -1.04771800
 O                  1.37004000   -1.54778400   -2.46044600
 O                  2.57537700    3.39104500    1.05158000
 O                  3.23842700    2.15204100   -1.11057200
 O                  4.17199500    1.52502900    1.10532100
 C                  4.07728400   -2.57942500   -1.88851600
 C                  4.43336900   -2.17073300   -3.17129800
 C                  4.46496600   -3.82590900   -1.41086200
 C                  5.17737000   -3.02674200   -3.97842100
 H                  4.13234300   -1.19191900   -3.52599000
 C                  5.20913200   -4.67191200   -2.23331900
 H                  4.19670600   -4.12762300   -0.40492700
 C                  5.57578100   -4.29258000   -3.52842800
 H                  5.45450500   -2.70146000   -4.97716200
 H                  5.51083900   -5.64353800   -1.85340500
 C                  0.07042800   -1.29165300   -2.89061900
 C                 -0.35115800    0.02067200   -3.08114100
 C                 -0.77635700   -2.35635200   -3.19091900
 C                 -1.63608600    0.26338100   -3.56674200
 H                  0.32490800    0.83895800   -2.85986900
 C                 -2.05510700   -2.09652400   -3.67698600
 H                 -0.42722300   -3.37320800   -3.05322200
 C                 -2.51110800   -0.78552800   -3.86902200
 H                 -1.95768300    1.28970500   -3.71681500
 H                 -2.70890900   -2.93094800   -3.91415200
 C                  1.12971700   -3.71491000    0.66190500
 C                  0.09024900   -4.63845800    0.78833400
 C                  1.94156900   -3.42710300    1.75721100
 C                 -0.13495200   -5.26226600    2.00974600
 H                 -0.53156800   -4.85631600   -0.07323000
 C                  1.69243100   -4.05487700    2.98031900
 H                  2.76376000   -2.72662200    1.66816500
 C                  0.65799600   -4.98058700    3.13229400
 H                 -0.94596200   -5.98037800    2.09344300
 H                  2.32873900   -3.81704400    3.82743900
 C                  4.36836100    2.89046400   -1.47894300
 C                  4.28595600    4.27011400   -1.63508000
 C                  5.54902900    2.21479700   -1.77246100
 C                  5.40402300    4.97462600   -2.07930100
 H                  3.35696700    4.78640700   -1.42374900
 C                  6.65605400    2.93367500   -2.21662700
 H                  5.59247600    1.13762600   -1.66011600
 C                  6.60756800    4.32431800   -2.37365900
 H                  5.33244900    6.05136300   -2.20254600
 H                  7.57329000    2.39966600   -2.44743100
 C                  1.43037500    4.16412400    0.97366500
 C                  1.11371400    4.94718100    2.08560900
 C                  0.63038700    4.22140100   -0.16638600
 C                 -0.00427400    5.77196200    2.05480000
 H                  1.74939600    4.90230700    2.96334600
 C                 -0.49583000    5.04825100   -0.17504900
 H                  0.87841500    3.63790400   -1.04517800
 C                 -0.83581300    5.83596400    0.92681300
 H                 -0.23810800    6.37584100    2.92713900
 H                 -1.11299300    5.08027500   -1.06814200
 C                  4.34233900    0.83901400    2.29902900
 C                  5.28707200   -0.18539300    2.32189000
 C                  3.64864000    1.17908900    3.45773200
 C                  5.53242800   -0.86796200    3.50947600
 H                  5.81857600   -0.43851100    1.41131200
 C                  3.90113100    0.47783000    4.63745600
 H                  2.93020900    1.99019300    3.44805700
 C                  4.84482200   -0.55238200    4.68937900
 H                  6.27130500   -1.66419000    3.51645900
 H                  3.35358300    0.74899600    5.53531600
 C                  0.40165800   -5.66903000    4.45027200
 H                 -0.63007500   -5.52216700    4.78508800
 H                  0.56072100   -6.74990200    4.37392700
 H                  1.06309400   -5.29174800    5.23311500
 C                  6.36135500   -5.21842800   -4.42401800
 H                  6.81796200   -6.03284300   -3.85717100
 H                  5.71856900   -5.67054400   -5.18763300
 H                  7.15813600   -4.68651700   -4.95157600
 C                 -3.90875700   -0.52076600   -4.37183900
 H                 -4.16621500   -1.17798000   -5.20718600
 H                 -4.65144000   -0.69633200   -3.58556400
 H                 -4.02468900    0.51207400   -4.70760200
 C                  5.14061100   -1.28102100    5.97711100
 H                  6.04632400   -0.89023200    6.45458300
 H                  4.32339700   -1.17536100    6.69425100
 H                  5.30452000   -2.34846100    5.80619100
 C                  7.82165300    5.09847200   -2.82409500
 H                  7.54183100    6.01000500   -3.35790800
 H                  8.43726300    5.40021300   -1.96892600
 H                  8.45677100    4.50144500   -3.48329700
 C                 -2.04594100    6.73699200    0.91120700
 H                 -2.72633200    6.50719200    1.73737400
 H                 -1.76191700    7.78934700    1.01628700
 H                 -2.60724800    6.63676900   -0.02022400

128
PdI-1-a   SCF Done:  E(RM06) =  -3942.49286835
 C                 -1.20269200    0.01090500   -0.63144800
 C                 -0.64161000    1.88650600    0.57537300
 H                 -1.29867800    0.50319500   -1.60243800
 H                 -1.47678300   -1.04018000   -0.67757500
 H                 -0.47097400    2.37613900    1.53347900
 H                 -0.67442800    2.60068800   -0.25029900
 C                 -1.68115000    0.83077400    0.51284200
 C                 -2.60205000    0.53796300    1.45744300
 H                 -2.69225900    1.20150900    2.31831700
 C                 -3.48755000   -0.66795200    1.47531100
 H                 -3.34745600   -1.27489700    0.57349800
 H                 -3.27477300   -1.31604800    2.33271600
 O                 -4.88696100   -0.34446800    1.64755200
 C                 -5.50903700    0.23441700    0.49937000
 H                 -4.78834900    0.86549900   -0.03868900
 H                 -6.29499600    0.89095000    0.87668300
 C                 -6.05782400   -0.82888200   -0.41134000
 H                 -5.35173100   -1.61790600   -0.66395100
 C                 -7.28725000   -0.91327100   -0.92961900
 H                 -7.52469500   -1.76907000   -1.55824900
 C                 -8.41235000    0.05696700   -0.73585200
 H                 -8.09008300    0.99518600   -0.28956100
 H                 -8.89892600    0.27096900   -1.68959000
 S                 -9.68626500   -0.73926900    0.35550100
 C                -11.16699300    0.22606200    0.06452000
 C                -11.14949200    1.55182900   -0.38403900
 C                -12.39650700   -0.38683900    0.34564700
 C                -12.34756400    2.24495100   -0.55896300
 H                -10.21206200    2.05321600   -0.59302500
 C                -13.58532600    0.31918700    0.18495200
 H                -12.42403500   -1.41833700    0.68278600
 C                -13.56842100    1.63704400   -0.27359200
 H                -12.31925400    3.27086000   -0.91265200
 H                -14.52878400   -0.16940500    0.40732300
 H                -14.49678500    2.18234600   -0.40738100
 P                  1.81832100   -1.42935500   -1.07358200
 O                  3.23241200   -1.93173500   -0.43256200
 O                  2.27333600   -1.32557600   -2.64409300
 O                  0.94821700   -2.82722600   -1.21406500
 C                  5.11453200   -2.63314600   -1.76499000
 H                  5.25728500   -1.60641100   -2.08069100
 C                  5.97940600   -3.64033200   -2.18845500
 H                  6.80384000   -3.38353200   -2.84688500
 C                  5.80759900   -4.96848500   -1.78122900
 C                  4.74092000   -5.25874300   -0.92207900
 H                  4.58874300   -6.27855000   -0.58108100
 C                  3.86691300   -4.26429000   -0.48745300
 H                  3.05165100   -4.49960600    0.18679500
 C                  4.06016400   -2.95687300   -0.91903500
 C                  1.82887100    0.63949300   -3.95717100
 H                  2.62883200    1.15088100   -3.43349800
 C                  1.11707200    1.27204700   -4.97220500
 H                  1.36768500    2.29627400   -5.23288300
 C                  0.08996500    0.61349200   -5.66225200
 C                 -0.19729300   -0.70773800   -5.30567100
 H                 -0.98235900   -1.24526000   -5.82864400
 C                  0.50686200   -1.35803900   -4.29191500
 H                  0.28434500   -2.38601100   -4.03095200
 C                  1.51297900   -0.67396200   -3.62110300
 C                 -0.93288900   -4.17009800   -0.70491500
 H                 -1.08892500   -4.27736400   -1.77267000
 C                 -1.77120900   -4.79862900    0.20820000
 H                 -2.59248400   -5.40564600   -0.16195100
 C                 -1.57880100   -4.66375700    1.59102600
 C                 -0.50840500   -3.87878400    2.02412400
 H                 -0.32726100   -3.75645500    3.08752700
 C                  0.35075200   -3.24644900    1.12214800
 H                  1.17824400   -2.65386200    1.49346000
 C                  0.12696300   -3.38992500   -0.24356100
 C                 -0.67628000    1.31671900   -6.75508200
 H                 -1.23559700    2.17159200   -6.36098100
 H                 -0.00510600    1.70382300   -7.52804100
 H                 -1.39087000    0.64659900   -7.23731400
 C                 -2.50624000   -5.34220900    2.56854200
 H                 -2.15610300   -5.22802100    3.59663800
 H                 -3.51653500   -4.92309700    2.51441400
 H                 -2.59345000   -6.41314600    2.36075300
 C                  6.72809700   -6.05878000   -2.27058600
 H                  6.30391400   -6.57028600   -3.14205900
 H                  7.69964000   -5.65908800   -2.57031200
 H                  6.89592800   -6.81832500   -1.50263800
 P                  2.75122700    1.45853600    0.84869900
 O                  4.03607400    1.48481400   -0.15719600
 O                  3.45347800    0.78401600    2.16536300
 O                  2.70549800    3.00299500    1.43794200
 C                  5.34227200    1.90623600    0.14492900
 C                  5.71168800    3.22576100   -0.07913900
 C                  6.27253900    0.96986500    0.58729300
 C                  7.03273900    3.61054800    0.15347000
 H                  4.98343500    3.94335500   -0.43849300
 C                  7.58543000    1.37147200    0.81309700
 H                  5.96926800   -0.05775800    0.74715900
 C                  7.99022700    2.69691600    0.60304800
 H                  7.31784500    4.64324800   -0.02288800
 H                  8.30872500    0.63822500    1.15816600
 C                  2.09544300    4.09706800    0.83424300
 C                  2.01486700    4.26142000   -0.54509900
 C                  1.59324800    5.07706600    1.68970200
 C                  1.40858600    5.40920700   -1.06112400
 H                  2.41465900    3.51430200   -1.22017100
 C                  1.00193800    6.21637600    1.15754600
 H                  1.66951900    4.93521700    2.76213400
 C                  0.89364600    6.40462500   -0.22808200
 H                  1.34592800    5.52626300   -2.13877900
 H                  0.61376100    6.97298000    1.83341300
 C                  2.77030100    0.15282300    3.20382100
 C                  3.24635100   -1.08838500    3.61722600
 C                  1.70120000    0.75537500    3.85865700
 C                  2.63905500   -1.72898600    4.69349500
 H                  4.08691900   -1.53729100    3.10001200
 C                  1.09895700    0.09326600    4.92862300
 H                  1.34858100    1.73328100    3.55344600
 C                  1.55239900   -1.15484400    5.36658200
 H                  3.02013700   -2.69398100    5.01464500
 H                  0.26490800    0.56950300    5.43506800
 C                  9.41829400    3.11368900    0.85340500
 H                 10.11568100    2.53664800    0.23772500
 H                  9.57138000    4.17130100    0.62885500
 H                  9.70383300    2.94933100    1.89744100
 C                  0.24789000    7.64726900   -0.78895000
 H                  0.21535100    7.62287500   -1.88024400
 H                 -0.77864800    7.76178800   -0.42658800
 H                  0.79309600    8.54926900   -0.49208100
 C                  0.88493300   -1.87159600    6.51406200
 H                  0.16823300   -2.61741900    6.15205400
 H                  1.61299500   -2.40063400    7.13462400
 H                  0.33531400   -1.17809800    7.15452400
 Pd                 0.80122400    0.46039900   -0.06393900
 
128
PdII-TS1-a   SCF Done:  E(RM06) =  -3942.46047594
C                  0.14194000   -0.06237000   -3.07674200
 C                  0.39873400   -1.60853600   -2.21632700
 C                  0.15122600   -1.47335800   -3.65387100
 H                  1.06452500    0.50202100   -3.12713000
 C                  1.36783400   -2.28701200   -1.57972900
 H                 -0.83120000   -1.77899700   -4.01391500
 H                  0.95084600   -1.75708300   -4.34041600
 C                  1.82160000   -2.09384100   -0.16293500
 H                  1.82148300   -3.13562500   -2.09917600
 H                  1.52291700   -1.10250400    0.20360900
 H                 -0.75117500    0.52543100   -3.29469900
 H                  1.36077100   -2.83414300    0.50090500
 O                  3.23118100   -2.30479500   -0.00125300
 C                  4.05044100   -1.22784200   -0.46643900
 H                  3.55829400   -0.71643800   -1.30473900
 H                  4.96395300   -1.68033500   -0.85587900
 C                  4.33742900   -0.25869900    0.64618600
 H                  3.46541900    0.02869400    1.23101700
 C                  5.51751000    0.27275500    0.98319100
 H                  5.55147600    0.95371700    1.83158300
 C                  6.83233800    0.03217200    0.31187000
 H                  6.74454900   -0.53214000   -0.61468900
 H                  7.33126400    0.97926200    0.09649600
 S                  7.95253800   -0.90894300    1.47225300
 C                  9.53386600   -0.74188400    0.62703700
 C                  9.97307500   -1.74531900   -0.24361400
 C                 10.34500100    0.37485600    0.85987900
 C                 11.20914500   -1.62846500   -0.87865500
 H                  9.34997700   -2.61511600   -0.42096500
 C                 11.57788200    0.48921100    0.21958400
 H                 10.01298000    1.14893000    1.54326100
 C                 12.01202200   -0.51171400   -0.64957900
 H                 11.54361900   -2.41187600   -1.55112800
 H                 12.20129400    1.35786200    0.40583600
 H                 12.97400600   -0.42279800   -1.14380400
 Pd                -0.82691500   -0.25491900   -1.03831100
 P                 -2.25116100   -1.55801000    0.33725100
 O                 -3.81876500   -1.09950200    0.14879200
 O                 -2.21048700   -1.47026200    1.98686500
 O                 -2.33386700   -3.22487000    0.27313500
 C                 -5.42456800   -0.49712900    1.82571400
 H                 -4.93904900    0.46877700    1.90655100
 C                 -6.55683500   -0.79590900    2.57667300
 H                 -6.95222000   -0.04673300    3.25670100
 C                 -7.19369000   -2.04025800    2.47206400
 C                 -6.65978000   -2.97527600    1.58080100
 H                 -7.13593700   -3.94524400    1.47270800
 C                 -5.52683800   -2.69100500    0.81667900
 H                 -5.13457300   -3.42351400    0.12184700
 C                 -4.91374300   -1.45114200    0.94977700
 C                 -0.16453100   -0.84637200    3.09458400
 H                 -0.27437300    0.15908800    2.70483300
 C                  0.90014700   -1.18379300    3.92644700
 H                  1.62960100   -0.42136400    4.18441500
 C                  1.04599600   -2.48036200    4.43714900
 C                  0.08054200   -3.43230500    4.09275100
 H                  0.16251600   -4.44308600    4.48123200
 C                 -0.99248200   -3.11243900    3.26103000
 H                 -1.74021600   -3.85339800    3.00483000
 C                 -1.10457200   -1.81879300    2.76250000
 C                 -1.50872800   -5.15861600   -0.83093400
 H                 -0.95218800   -5.39020500    0.07052100
 C                 -1.46520800   -6.00008200   -1.93587800
 H                 -0.86400800   -6.90363300   -1.88740300
 C                 -2.17606600   -5.70482700   -3.10881900
 C                 -2.93894700   -4.53555800   -3.12951100
 H                 -3.50666900   -4.28133400   -4.01975800
 C                 -3.00099400   -3.68137700   -2.02565800
 H                 -3.61798700   -2.79137400   -2.06247000
 C                 -2.27622600   -3.99448700   -0.87847200
 C                  2.21865200   -2.83471600    5.31751600
 H                  3.14758700   -2.87818900    4.73850600
 H                  2.36804300   -2.09105600    6.10574000
 H                  2.08230800   -3.80789200    5.79414900
 C                 -2.11146700   -6.62684800   -4.30131200
 H                 -2.74901900   -6.27389900   -5.11471400
 H                 -1.09059800   -6.70573500   -4.68943900
 H                 -2.43215400   -7.64079900   -4.04143800
 C                 -8.41376700   -2.35282700    3.30258900
 H                 -8.16910700   -2.39183500    4.36941500
 H                 -9.18745500   -1.58847400    3.18104400
 H                 -8.84851200   -3.31614800    3.02779300
 P                 -1.22147800    1.96627800   -0.22615000
 O                 -0.78327600    2.16799400    1.34288900
 O                 -2.75635200    2.57213100   -0.09637100
 O                 -0.59070200    3.31790300   -0.97521500
 C                 -0.99977500    3.29806200    2.14485100
 C                 -0.11315400    4.36679900    2.10319100
 C                 -2.06532000    3.29244800    3.04058800
 C                 -0.30627100    5.44555800    2.96717100
 H                  0.72211100    4.35485800    1.41305800
 C                 -2.24112600    4.37485900    3.89703100
 H                 -2.73946600    2.44414100    3.06764400
 C                 -1.36917300    5.47210700    3.87485000
 H                  0.38998100    6.27816000    2.93222100
 H                 -3.07224500    4.36450900    4.59642500
 C                  0.61312800    3.37275200   -1.66094500
 C                  1.80161700    2.89183100   -1.11907400
 C                  0.61203200    3.99374800   -2.91004300
 C                  2.98844400    3.02733400   -1.84292200
 H                  1.81093400    2.42202200   -0.14241300
 C                  1.80403300    4.12735000   -3.61287300
 H                 -0.32210900    4.36487700   -3.31718600
 C                  3.01541600    3.64516100   -3.09571900
 H                  3.90968400    2.64725000   -1.41216500
 H                  1.79201800    4.61388500   -4.58407900
 C                 -3.57488600    2.80492500   -1.20227400
 C                 -4.25306200    1.75261200   -1.80790100
 C                 -3.75619500    4.11357900   -1.64396700
 C                 -5.11348000    2.01961600   -2.87374200
 H                 -4.11882700    0.74336100   -1.43663000
 C                 -4.62294600    4.36183800   -2.70451900
 H                 -3.22774200    4.92233400   -1.15266900
 C                 -5.31328700    3.32191900   -3.34236900
 H                 -5.64443500    1.19504800   -3.34018700
 H                 -4.76512600    5.38491000   -3.04101200
 C                 -1.58258400    6.64389000    4.80080400
 H                 -1.69816400    6.31816600    5.83892900
 H                 -0.74513100    7.34358700    4.75993200
 H                 -2.48996500    7.19799800    4.53738000
 C                  4.30135800    3.80528600   -3.86855100
 H                  5.13155000    3.29721300   -3.37344400
 H                  4.21384700    3.39663100   -4.88002300
 H                  4.57397700    4.86077300   -3.97404100
 C                 -6.23511700    3.60686600   -4.50237100
 H                 -5.67166200    3.90417200   -5.39361400
 H                 -6.82910100    2.72928700   -4.76660700
 H                 -6.92544700    4.42432800   -4.27433600
 
128
PdII-1-a   SCF Done:  E(RM06) =  -3942.47793101
C                 -0.39466200    0.95009800   -3.00326900
 C                  0.43452900   -1.05725400   -2.40811500
 C                  0.02621600   -0.36546000   -3.67552200
 H                  0.42415000    1.65988400   -2.88975900
 C                  1.46058500   -1.89872100   -2.27149800
 H                 -0.84762600   -0.84892300   -4.12849500
 H                  0.80324500   -0.29292400   -4.45528000
 C                  2.03851500   -2.47062800   -1.00941100
 H                  1.98376100   -2.22468100   -3.18036700
 H                  1.62893600   -1.96405200   -0.12852400
 H                 -1.28361500    1.44126500   -3.40110400
 H                  1.81593100   -3.53833300   -0.91432800
 O                  3.47728700   -2.42565400   -1.00051800
 C                  4.04410700   -1.11383200   -0.92494300
 H                  3.38767200   -0.39058300   -1.42612900
 H                  4.97537700   -1.15263100   -1.49286400
 C                  4.27625100   -0.70065600    0.50052800
 H                  3.43110700   -0.86727500    1.16493700
 C                  5.37979800   -0.15406300    1.02270100
 H                  5.38306300    0.08251000    2.08512200
 C                  6.64375300    0.17970200    0.29560900
 H                  6.56048400    0.06683400   -0.78362200
 H                  6.95381000    1.20346200    0.51493100
 S                  8.01399200   -0.93630500    0.89903400
 C                  9.44795100   -0.15167300    0.14337500
 C                  9.96926800   -0.65495700   -1.05342700
 C                 10.06648600    0.94157900    0.76108600
 C                 11.09584600   -0.06672600   -1.62774400
 H                  9.49458500   -1.50459200   -1.53193200
 C                 11.18751400    1.53097600    0.17927800
 H                  9.67366600    1.32560900    1.69640600
 C                 11.70457000    1.02742700   -1.01458000
 H                 11.49558300   -0.46447200   -2.55502400
 H                 11.66130900    2.37879000    0.66369800
 H                 12.58055000    1.48459300   -1.46321900
 P                 -1.50942100   -1.53317900    0.56347000
 O                 -3.11846200   -1.32532100    0.76853000
 O                 -1.09120700   -1.56441200    2.14723600
 O                 -1.36709800   -3.15940100    0.28440900
 C                 -4.14510300   -1.47993800    2.94715100
 H                 -3.61595700   -0.58431100    3.24889100
 C                 -5.02934000   -2.11533700    3.81606100
 H                 -5.18270600   -1.69954600    4.80750400
 C                 -5.72141400   -3.27162800    3.43643900
 C                 -5.50490400   -3.77158700    2.14736900
 H                 -6.03422400   -4.66216700    1.82157700
 C                 -4.62424300   -3.14869800    1.26460400
 H                 -4.47353900   -3.54062900    0.26550800
 C                 -3.94765400   -2.00586800    1.67504500
 C                  0.80755000   -0.65125500    3.28451600
 H                  0.35241200    0.33052800    3.21709900
 C                  2.01455900   -0.83845000    3.95746200
 H                  2.50545300    0.01954300    4.40696100
 C                  2.59598200   -2.10597300    4.07236300
 C                  1.92516100   -3.19004100    3.49149000
 H                  2.34839900   -4.18695700    3.57220800
 C                  0.71675600   -3.02339400    2.82034600
 H                  0.19547500   -3.87102200    2.39302400
 C                  0.16779900   -1.74764700    2.71712600
 C                 -0.92881700   -5.04459400   -1.07833700
 H                 -0.26340700   -5.39881600   -0.29916500
 C                 -1.13362000   -5.78751800   -2.23499000
 H                 -0.61425000   -6.73452300   -2.35096300
 C                 -1.99016100   -5.33904500   -3.25065400
 C                 -2.63989100   -4.11797700   -3.05910400
 H                 -3.31274900   -3.74204000   -3.82399900
 C                 -2.45303000   -3.36095200   -1.90052600
 H                 -2.97703000   -2.42070600   -1.78131300
 C                 -1.58700100   -3.82602400   -0.91530200
 C                  3.91335000   -2.30285700    4.78006000
 H                  4.73485200   -2.40096100    4.06186400
 H                  4.14827700   -1.45904500    5.43271100
 H                  3.91003700   -3.21091100    5.38906800
 C                 -2.20107200   -6.15856100   -4.49956600
 H                 -2.85862700   -5.64769300   -5.20615900
 H                 -1.25385100   -6.35912400   -5.01009800
 H                 -2.65079500   -7.13002500   -4.26890200
 C                 -6.65360800   -3.97072600    4.39446800
 H                 -6.12857300   -4.75114000    4.95708900
 H                 -7.07507600   -3.27479900    5.12378000
 H                 -7.48120600   -4.45404400    3.86934300
 P                 -2.01338600    1.90296500   -0.28333600
 O                 -2.19580700    1.96405300    1.33651100
 O                 -3.55929000    2.22762200   -0.71877600
 O                 -1.38494300    3.38859600   -0.64913600
 C                 -2.81708300    2.98247500    2.07786400
 C                 -2.04526100    4.00720400    2.60867600
 C                 -4.18266400    2.90824100    2.33688200
 C                 -2.65547200    4.97420500    3.40828900
 H                 -0.98087800    4.04582900    2.40708800
 C                 -4.77422300    3.88121600    3.13695100
 H                 -4.76748400    2.09773400    1.91894300
 C                 -4.02498100    4.93112100    3.68562500
 H                 -2.04906800    5.77373300    3.82296300
 H                 -5.83963400    3.82055000    3.33956900
 C                 -0.03158200    3.69878400   -0.72363800
 C                  0.92882000    3.10820600    0.09176100
 C                  0.33323500    4.68509400   -1.63868100
 C                  2.26403300    3.50001000   -0.03126000
 H                  0.65520000    2.34857600    0.81432300
 C                  1.66503000    5.06965500   -1.73937400
 H                 -0.42808100    5.13653000   -2.26514400
 C                  2.65807200    4.48329500   -0.94114100
 H                  3.00702100    3.02548900    0.60241200
 H                  1.93828300    5.83897800   -2.45592800
 C                 -4.04209200    2.14241800   -2.02846400
 C                 -4.60244900    0.95137300   -2.47281500
 C                 -4.02771800    3.27195600   -2.84201200
 C                 -5.14468300    0.89132500   -3.75650800
 H                 -4.62304000    0.08825000   -1.81736000
 C                 -4.57408000    3.19399900   -4.12007300
 H                 -3.60202600    4.19711700   -2.47141800
 C                 -5.13836300    2.00511100   -4.60241700
 H                 -5.58421700   -0.04019900   -4.09986100
 H                 -4.56437800    4.07726500   -4.75215500
 C                 -4.68522400    5.97769100    4.54849500
 H                 -5.19845100    5.52498700    5.40274100
 H                 -3.95725900    6.69292300    4.93690200
 H                 -5.43792900    6.54019900    3.98637500
 C                  4.09908000    4.91239600   -1.06581300
 H                  4.74772500    4.33221900   -0.40616100
 H                  4.46563200    4.78670500   -2.08950100
 H                  4.22426000    5.96981500   -0.81032800
 C                 -5.71677000    1.93715500   -5.99406000
 H                 -4.93402200    2.03213400   -6.75417500
 H                 -6.23234400    0.99022500   -6.16732300
 H                 -6.43187500    2.74640800   -6.16977600
 Pd                -0.80334400    0.04010100   -1.14816400
 
82
PdIV-TS1-a   SCF Done:  E(RM06) =  -2562.89494682
C                  0.91963100    2.25634500    2.74019300
 C                 -0.49049000    2.18682600    2.22646000
 C                  1.90952000    0.84975600    2.90574800
 C                  1.96779100   -0.28142200    1.87488000
 C                 -1.30808300    3.35760300    1.79524300
 H                 -1.94999900    3.27304700    0.92739500
 H                 -0.88052700    4.34527600    1.94542800
 C                 -1.70579900    2.53703500    3.01833900
 H                 -2.59523100    1.92561200    2.92009800
 H                 -1.55557200    2.95966700    4.00835900
 S                  4.75066200   -0.86197000    1.25194100
 C                  5.62590900   -0.65808000   -0.29922100
 C                  6.01103000   -1.77623100   -1.05162700
 C                  5.94006400    0.62238500   -0.77890200
 C                  6.70348700   -1.61717500   -2.25180900
 H                  5.76796000   -2.77103200   -0.69376700
 C                  6.61906000    0.77787200   -1.98578500
 H                  5.65636600    1.49510800   -0.20011700
 C                  7.00673100   -0.34100600   -2.72507400
 H                  7.00042300   -2.49359200   -2.81969700
 H                  6.85567400    1.77540600   -2.34307300
 H                  7.54274200   -0.21811700   -3.66071600
 C                  3.18752100    1.68598400    3.10607000
 H                  3.18274800    2.12353500    4.11652200
 H                  4.09874200    1.10709000    2.97448200
 C                  1.84962000    3.19860700    1.97205400
 H                  1.61270600    3.22887100    0.90503200
 H                  1.78326600    4.21914100    2.36945000
 O                  3.19047500    2.71524500    2.12051900
 H                  1.58105200    0.42913500    3.85639200
 H                  0.86887500    2.54058400    3.79457400
 H                  1.90636200   -1.25362700    2.36340400
 C                  2.94705300   -0.24694300    0.75975600
 H                  2.69787200   -0.93544500   -0.04427400
 H                  3.10246800    0.74872300    0.34812900
 Pd                -0.04690800    0.44871100    1.31752600
 P                 -1.88951300    0.06399900    0.17905900
 O                 -3.11200100    1.13894000    0.24599400
 O                 -2.75873200   -1.26963100    0.55596400
 O                 -1.69570700   -0.20022700   -1.43351000
 C                 -4.37864700    1.01656500   -0.35053900
 C                 -4.56891200    1.44100300   -1.66132000
 C                 -5.44222400    0.54683000    0.40937400
 C                 -5.84588200    1.38181300   -2.21426600
 H                 -3.73271300    1.81817900   -2.23823500
 C                 -6.71367700    0.49639300   -0.15997300
 H                 -5.27725200    0.22997400    1.43265800
 C                 -6.93895900    0.90712200   -1.47841800
 H                 -5.99220700    1.71554300   -3.23741600
 H                 -7.54388000    0.13120200    0.43707300
 C                 -0.63164100    0.29274900   -2.19093400
 C                 -0.39511800    1.65758800   -2.30927500
 C                  0.15269300   -0.62594700   -2.88321300
 C                  0.64771700    2.10014200   -3.12524600
 H                 -1.01758200    2.37187300   -1.78258400
 C                  1.18310100   -0.16667300   -3.69674800
 H                 -0.04762300   -1.68629000   -2.77883000
 C                  1.45287300    1.20267600   -3.83145800
 H                  0.82859700    3.16710700   -3.21314100
 H                  1.79236400   -0.88795000   -4.23350800
 C                 -2.23730200   -2.56690400    0.61273800
 C                 -1.65159000   -3.02463000    1.78776000
 C                 -2.38881200   -3.40730200   -0.48434900
 C                 -1.20392100   -4.34253600    1.85475300
 H                 -1.55569000   -2.35911300    2.63796500
 C                 -1.93663100   -4.72278500   -0.39901900
 H                 -2.86402500   -3.03708600   -1.38533400
 C                 -1.33373500   -5.21275100    0.76566600
 H                 -0.74951200   -4.69864400    2.77441900
 H                 -2.06058000   -5.37902600   -1.25532400
 C                 -8.31142000    0.82670000   -2.09941500
 H                 -9.08823300    0.70928000   -1.34071700
 H                 -8.54120400    1.72255500   -2.68286600
 H                 -8.38685000   -0.02773900   -2.78118200
 C                  2.58410700    1.68121900   -4.70688200
 H                  2.60567000    2.77108400   -4.77229400
 H                  3.55268700    1.35208500   -4.31656900
 H                  2.49812800    1.28519600   -5.72345800
 C                 -0.81956000   -6.62907900    0.83717400
 H                  0.21906000   -6.68863800    0.49258000
 H                 -0.84296500   -7.01334100    1.85973600
 H                 -1.40752300   -7.30192800    0.20813800
 
82
PdIV-1-a   SCF Done:  E(RM06) =  -2562.95640411
 C                  0.85801400   -3.65289300   -1.58272300
 C                 -0.09911900   -2.52350200   -1.95400000
 C                  2.26434900   -3.06145700   -1.24867200
 C                  2.17465100   -1.52898800   -1.36847900
 C                 -1.47391100   -2.87431400   -2.44791600
 H                 -2.31483500   -2.23915900   -2.19339700
 H                 -1.73106500   -3.92908600   -2.51930700
 C                 -0.43896300   -2.31442800   -3.40771300
 H                 -0.60031200   -1.31017800   -3.78509400
 H                  0.00846200   -2.98936100   -4.13446400
 S                  4.93673800   -0.95784900   -1.14265700
 C                  5.79006900    0.26172500   -0.13327400
 C                  6.10951800    1.51686800   -0.66547300
 C                  6.15996300   -0.03970900    1.18361500
 C                  6.78659200    2.45707300    0.11050700
 H                  5.82905200    1.75439500   -1.68592100
 C                  6.83106000    0.90544800    1.95811400
 H                  5.92687500   -1.01455900    1.59810600
 C                  7.14658300    2.15478100    1.42335400
 H                  7.03211900    3.42598400   -0.31262400
 H                  7.11445700    0.66149100    2.97706400
 H                  7.67365700    2.88743500    2.02595100
 C                  2.53561300   -3.61259100    0.16476900
 H                  3.08442700   -4.56421700    0.09459000
 H                  3.09711200   -2.94983400    0.82276100
 C                  0.46532300   -4.39831500   -0.28670700
 H                 -0.58491700   -4.28333300   -0.01536700
 H                  0.68647800   -5.47237200   -0.38032400
 O                  1.25911700   -3.84132700    0.76079900
 H                  3.03138500   -3.44896200   -1.93072800
 H                  0.89868400   -4.37337800   -2.41065100
 H                  2.21393600   -1.25521100   -2.42751000
 C                  3.14650300   -0.67672200   -0.59447100
 H                  2.95177600    0.38376500   -0.76854200
 H                  3.11868700   -0.85863900    0.48008200
 Pd                 0.27825600   -0.87763900   -0.77785800
 P                 -1.84867900   -0.04313600   -0.04685700
 O                 -2.92637300   -1.17264700    0.41261100
 O                 -2.85641200    0.83950600   -1.01010100
 O                 -1.79058300    1.00030200    1.23940800
 C                 -4.23081100   -0.96061300    0.88657100
 C                 -4.44561000   -0.76776900    2.24719000
 C                 -5.29751100   -1.03215400   -0.00084100
 C                 -5.75081500   -0.63711500    2.71621100
 H                 -3.60457700   -0.73204900    2.92974800
 C                 -6.59675900   -0.90092700    0.48653800
 H                 -5.11271000   -1.19443800   -1.05625700
 C                 -6.84797200   -0.69776400    1.84804400
 H                 -5.91591800   -0.49032000    3.77960800
 H                 -7.42850000   -0.96150000   -0.20900600
 C                 -0.65722400    1.15676800    2.03673900
 C                 -0.04466800    0.07518000    2.66372700
 C                 -0.18336500    2.45117700    2.23800400
 C                  1.06022700    0.30083700    3.48722100
 H                 -0.42612600   -0.93045600    2.52802400
 C                  0.91306200    2.65727900    3.06927500
 H                 -0.67793000    3.28236500    1.74774400
 C                  1.55893300    1.58801800    3.70565500
 H                  1.53171000   -0.54764900    3.97369400
 H                  1.27366200    3.67003200    3.22397500
 C                 -2.45704900    2.03604600   -1.61057600
 C                 -1.57997100    2.02946400   -2.69043700
 C                 -3.00871700    3.22849100   -1.15181200
 C                 -1.25048000    3.23557800   -3.30839400
 H                 -1.16755700    1.09289400   -3.04869100
 C                 -2.67405600    4.42278900   -1.78508300
 H                 -3.69903900    3.21239200   -0.31605000
 C                 -1.78634600    4.45076000   -2.86846300
 H                 -0.56867200    3.22456800   -4.15348300
 H                 -3.11358700    5.34961200   -1.42816500
 C                 -8.25493700   -0.52995700    2.36584700
 H                 -8.99091300   -0.92232400    1.66047500
 H                 -8.39531000   -1.04261400    3.32125800
 H                 -8.49172000    0.52718100    2.53103300
 C                  2.76271600    1.82529800    4.58319800
 H                  2.98270700    0.95461100    5.20486800
 H                  3.65493100    2.03341500    3.98240600
 H                  2.61385300    2.68365700    5.24419900
 C                 -1.40726000    5.75519800   -3.52430400
 H                 -0.61905100    6.26614400   -2.95977400
 H                 -1.03225000    5.60038600   -4.53847000
 H                 -2.25815600    6.43932000   -3.57810300

93
NiL2   SCF Done:  E(RM06) =  -4267.36043914
 P                  2.03315000   -0.35282800   -0.48521600
 O                  2.61849200    0.38492500   -1.82725800
 O                  2.55429200   -1.88170100   -0.84759200
 O                  3.21677300   -0.00729900    0.64510300
 C                  4.19756200   -0.67015100   -3.31454300
 H                  3.42804500   -1.36985700   -3.61881600
 C                  5.46702800   -0.70932800   -3.88508800
 H                  5.68052700   -1.45599600   -4.64454400
 C                  6.46759400    0.19375100   -3.50297300
 C                  6.15152500    1.14832700   -2.53058000
 H                  6.90393300    1.86742900   -2.22053900
 C                  4.88486800    1.20242600   -1.94984900
 H                  4.64888100    1.95377000   -1.20523900
 C                  3.91571800    0.28694400   -2.34400700
 C                  0.96400300   -3.56154200   -0.15345300
 H                  0.23672400   -3.15281200   -0.84557700
 C                  0.66842700   -4.68536500    0.61417400
 H                 -0.30986500   -5.14730200    0.51700500
 C                  1.60808500   -5.23415500    1.49675600
 C                  2.86258700   -4.62086500    1.58290500
 H                  3.61417800   -5.03051600    2.25122000
 C                  3.17358000   -3.49239100    0.82453700
 H                  4.15066900   -3.02751100    0.89041000
 C                  2.21953600   -2.96772700   -0.04038000
 C                  3.45291800    0.44547800    2.96736100
 H                  3.93490300   -0.52053200    3.07052300
 C                  3.29098400    1.28549600    4.06359500
 H                  3.65873800    0.96283600    5.03358800
 C                  2.66050900    2.53237600    3.94306100
 C                  2.20593800    2.91133200    2.67796900
 H                  1.72088500    3.87412200    2.54792000
 C                  2.37033600    2.08546600    1.56350500
 H                  2.03189700    2.41876500    0.58898900
 C                  2.98928700    0.84613700    1.71443900
 C                  1.26682200   -6.44088600    2.33561900
 H                  0.61805800   -6.16888300    3.17575300
 H                  0.73411300   -7.19738000    1.75263300
 H                  2.16314500   -6.90568000    2.75213300
 C                  2.48094100    3.42553800    5.14577400
 H                  2.05250000    4.39041500    4.86633700
 H                  1.81454800    2.96879700    5.88518300
 H                  3.43365500    3.61557600    5.64991800
 C                  7.84685700    0.12264000   -4.11029700
 H                  8.44175900   -0.67348700   -3.64850800
 H                  7.80349100   -0.09074500   -5.18177600
 H                  8.39358200    1.05847900   -3.97398200
 P                 -2.03484700    0.09729500   -0.58727200
 O                 -2.57584800   -1.23706500   -1.37027500
 O                 -2.62782600    1.21613000   -1.65483500
 O                 -3.20645900    0.30275700    0.58803800
 C                 -3.87328900   -1.47003800   -1.84116400
 C                 -4.80012000   -2.10490000   -1.02123400
 C                 -4.19411200   -1.14641200   -3.15575300
 C                 -6.06345200   -2.40728100   -1.52652800
 H                 -4.53230600   -2.36705600   -0.00446900
 C                 -5.46077300   -1.45679000   -3.64476900
 H                 -3.45694800   -0.66213000   -3.78539100
 C                 -6.41900700   -2.08767600   -2.84179400
 H                 -6.78249200   -2.90543400   -0.88260700
 H                 -5.70491600   -1.20554100   -4.67281300
 C                 -2.93064900    0.14523100    1.93852700
 C                 -2.23781200   -0.95687800    2.43523800
 C                 -3.41861900    1.11587900    2.81296900
 C                 -2.02495700   -1.07070200    3.81109600
 H                 -1.87712700   -1.72963300    1.76566800
 C                 -3.20683100    0.98068600    4.18062300
 H                 -3.95700400    1.96784000    2.41239100
 C                 -2.50253000   -0.11167500    4.70726400
 H                 -1.48162100   -1.93278200    4.18622400
 H                 -3.59346200    1.74238300    4.85189200
 C                 -2.33136700    2.57018500   -1.50963300
 C                 -1.08118400    3.05970300   -1.87762000
 C                 -3.32361200    3.43511800   -1.05640200
 C                 -0.82743300    4.42759800   -1.78129500
 H                 -0.32337200    2.37841500   -2.24793400
 C                 -3.05510800    4.79921800   -0.97140300
 H                 -4.29632100    3.03905800   -0.78742800
 C                 -1.80396400    5.32026900   -1.32589900
 H                  0.14776400    4.80401100   -2.07573900
 H                 -3.83586000    5.46979600   -0.62410500
 C                 -7.79827900   -2.39103600   -3.37258800
 H                 -7.77666400   -2.61046800   -4.44437600
 H                 -8.24716400   -3.24659100   -2.85946000
 H                 -8.47267300   -1.53670700   -3.23099400
 C                 -2.27517800   -0.23767500    6.19354800
 H                 -1.73344800   -1.15362800    6.43877600
 H                 -1.69435000    0.60581300    6.58089300
 H                 -3.22158500   -0.25196800    6.74365000
 C                 -1.51759700    6.79643700   -1.20259500
 H                 -1.29259300    7.07057400   -0.16566400
 H                 -0.65904700    7.09030700   -1.81066000
 H                 -2.37487800    7.39926000   -1.51414400
 Ni                 0.00737100    0.04998000   -0.07104100
 
128
NiI-TS1-a   SCF Done:  E(RM06) =  -5322.80510409
 C                 -0.75492900   -0.13350300   -1.50002700
 C                 -0.19705900   -1.85282200   -1.16213600
 H                 -1.26026000    0.49281800   -0.77147800
 H                 -0.25955800    0.40271200   -2.30932800
 H                  0.52283000   -2.37999000   -1.78036200
 H                 -0.30069300   -2.22867900   -0.14381400
 C                 -1.41282200   -1.39721700   -1.83222500
 C                 -2.50694500   -1.86398200   -2.41874000
 H                 -2.67980100   -2.93929500   -2.45753300
 C                 -3.55192900   -1.00421200   -3.07208100
 H                 -3.31945100    0.05894600   -2.93803100
 H                 -3.58512400   -1.19946600   -4.14861600
 O                 -4.87642500   -1.30570100   -2.61351500
 C                 -5.18815600   -0.80078800   -1.30961000
 H                 -4.29108200   -0.81302800   -0.67637600
 H                 -5.89944300   -1.50536200   -0.87668100
 C                 -5.75300200    0.58966400   -1.39143800
 H                 -5.16733500    1.28382800   -1.99141100
 C                 -6.86834700    1.05330100   -0.81936600
 H                 -7.14444700    2.09103600   -0.99426600
 C                 -7.80875400    0.28938900    0.06238600
 H                 -7.40915900   -0.67427600    0.37131600
 H                 -8.04780200    0.87289100    0.95392700
 S                 -9.39441900    0.02728500   -0.86100000
 C                -10.55813500   -0.45215500    0.41297300
 C                -10.17815400   -0.93675800    1.66963200
 C                -11.92145300   -0.36203400    0.09607100
 C                -11.15169700   -1.31614400    2.59458100
 H                 -9.13210000   -1.02752300    1.93559600
 C                -12.88387800   -0.75631400    1.02053600
 H                -12.22999200    0.02161900   -0.87148000
 C                -12.50534200   -1.23198300    2.27702200
 H                -10.84193700   -1.68631600    3.56693700
 H                -13.93477800   -0.68076200    0.75957500
 H                -13.25770200   -1.53214500    2.99869600
 Ni                 1.08568200   -0.31790900   -0.46633600
 P                  1.19178500    1.31862700    0.94043300
 O                  2.52603200    2.28644800    0.89375800
 O                  1.28422000    0.89489100    2.54067100
 O                 -0.02050100    2.46832600    1.17514000
 C                  3.82247000    2.87715700    2.83326800
 H                  4.16591400    1.85136100    2.89671400
 C                  4.27869500    3.84074500    3.72794100
 H                  4.98603200    3.55084300    4.49977200
 C                  3.84654200    5.17158000    3.65073600
 C                  2.94395300    5.50764800    2.63720700
 H                  2.59741200    6.53288300    2.54618300
 C                  2.47784700    4.55426800    1.73152000
 H                  1.78726200    4.83352600    0.94461100
 C                  2.91757900    3.23972000    1.83819000
 C                  1.36463600   -1.09250500    3.84637500
 H                  2.43250800   -0.93788900    3.95490400
 C                  0.72966800   -2.16827900    4.45829500
 H                  1.31956200   -2.85916800    5.05404100
 C                 -0.65005800   -2.37719200    4.32086000
 C                 -1.37357400   -1.46164800    3.55216700
 H                 -2.44542700   -1.59035200    3.43422600
 C                 -0.75427700   -0.37146900    2.93796300
 H                 -1.33930400    0.34119000    2.36875000
 C                  0.61914800   -0.19507000    3.08244000
 C                 -2.00369100    3.47736300    0.36301000
 H                 -2.48383300    3.18471500    1.29062900
 C                 -2.70154700    4.18121200   -0.61124300
 H                 -3.74182400    4.43820600   -0.43188700
 C                 -2.09269500    4.56228700   -1.81639400
 C                 -0.75240600    4.21718200   -2.00202600
 H                 -0.24717000    4.50251700   -2.92004100
 C                 -0.03131800    3.52063700   -1.02912700
 H                  1.01311500    3.28638400   -1.19779700
 C                 -0.66448200    3.13919000    0.15300800
 C                 -1.32280700   -3.55105600    4.98874700
 H                 -0.92336600   -4.50235500    4.62217300
 H                 -1.16768300   -3.53727300    6.07230600
 H                 -2.39954600   -3.55125800    4.80634500
 C                 -2.86449600    5.32713400   -2.86337300
 H                 -2.24968600    5.53168100   -3.74246500
 H                 -3.74757000    4.77207900   -3.19612700
 H                 -3.22018400    6.28751600   -2.47591200
 C                  4.33105200    6.20015800    4.64250800
 H                  3.84813500    6.06875800    5.61727900
 H                  5.40945800    6.12250400    4.80771400
 H                  4.11433200    7.21592900    4.30444000
 P                  3.11145500   -1.02819600   -0.71698300
 O                  4.12362200   -0.95319300    0.58344300
 O                  4.05086900   -0.16126100   -1.77261500
 O                  3.53486800   -2.52945700   -1.35732000
 C                  5.50896100   -1.13923200    0.59114600
 C                  6.04372100   -2.40607700    0.79432200
 C                  6.34483800   -0.02991500    0.48145900
 C                  7.42809200   -2.55966200    0.87862800
 H                  5.38709900   -3.26241900    0.89374000
 C                  7.72309900   -0.20014500    0.56901900
 H                  5.91351700    0.95313700    0.33408000
 C                  8.29163200   -1.46609700    0.76551400
 H                  7.83834000   -3.55245100    1.03846200
 H                  8.36842100    0.66976800    0.48487600
 C                  2.95627500   -3.72694900   -0.98138000
 C                  2.54263600   -4.00016500    0.32165100
 C                  2.83323500   -4.70780800   -1.96857400
 C                  1.98627400   -5.24649700    0.61966100
 H                  2.65188600   -3.25859100    1.10416500
 C                  2.28804200   -5.94585000   -1.65068700
 H                  3.16701800   -4.48772900   -2.97692800
 C                  1.84817500   -6.24025000   -0.35156900
 H                  1.66284300   -5.44259700    1.63767100
 H                  2.19929900   -6.69830200   -2.42943100
 C                  3.55947100    0.42033000   -2.93256200
 C                  3.79861800    1.77945800   -3.12830200
 C                  2.91135000   -0.32533500   -3.91422200
 C                  3.37905500    2.38931600   -4.30692000
 H                  4.31393200    2.34445800   -2.35940900
 C                  2.49027700    0.30406900   -5.08628500
 H                  2.75357000   -1.38844400   -3.77590000
 C                  2.71258000    1.66692500   -5.30598600
 H                  3.57564600    3.44783600   -4.45151800
 H                  1.98868400   -0.28651100   -5.84727800
 C                  9.78910500   -1.63492300    0.84181800
 H                 10.23697300   -0.92888100    1.54755600
 H                 10.06273600   -2.64401100    1.15749400
 H                 10.25916200   -1.45489400   -0.13115300
 C                  1.25989200   -7.59036300   -0.02336000
 H                  0.91129600   -7.63346300    1.01073000
 H                  0.41020500   -7.82569700   -0.67211900
 H                  1.99513000   -8.39063700   -0.15918800
 C                  2.23920000    2.34590100   -6.56755100
 H                  1.32089600    2.91713000   -6.39047400
 H                  2.98464700    3.04895200   -6.94931600
 H                  2.02493300    1.62114700   -7.35623700

128
NiI-1-a    SCF Done:  E(RM06) =  -5322.84291175
C                 -1.05314000    0.00562600   -0.55914600
 C                 -0.51763600    1.59823900    0.97841400
 H                 -1.15801000    0.71170800   -1.38797200
 H                 -1.32920600   -1.00605400   -0.84720300
 H                 -0.35319000    1.93478200    2.00225000
 H                 -0.57730400    2.43429500    0.27726600
 C                 -1.52164500    0.54227900    0.73992800
 C                 -2.39027600    0.01898100    1.63754400
 H                 -2.46787700    0.48937200    2.61845200
 C                 -3.25843200   -1.17919200    1.42527200
 H                 -3.10951700   -1.60583500    0.42657500
 H                 -3.04708400   -1.97389700    2.14887400
 O                 -4.66589100   -0.90869900    1.64297100
 C                 -5.28338600   -0.12737200    0.62076100
 H                 -4.55697700    0.58117900    0.19948100
 H                 -6.06028700    0.46272000    1.11084000
 C                 -5.85057200   -1.00446900   -0.46106800
 H                 -5.17636600   -1.78352500   -0.81316700
 C                 -7.06153700   -0.93294500   -1.02289000
 H                 -7.32222200   -1.66221000   -1.78707500
 C                 -8.13287900    0.06753400   -0.71164000
 H                 -7.77324700    0.89464900   -0.10324200
 H                 -8.55786500    0.46882300   -1.63396500
 S                 -9.50612200   -0.80178700    0.18434900
 C                -10.89344400    0.32098300    0.03323100
 C                -10.75418600    1.69395900   -0.20071200
 C                -12.17669900   -0.21940900    0.19994200
 C                -11.88517600    2.50740000   -0.27590000
 H                 -9.77340800    2.13832500   -0.31976100
 C                -13.29771000    0.60341600    0.13945200
 H                -12.29917200   -1.28457100    0.37024900
 C                -13.15930800    1.97076000   -0.10351800
 H                -11.76192900    3.56965500   -0.46285200
 H                -14.28403200    0.16971700    0.27124100
 H                -14.03502600    2.60888500   -0.15851900
 Ni                 0.79604600    0.39812300    0.08607500
 P                  1.77589700   -1.12636200   -1.19726800
 O                  3.16621000   -1.76108400   -0.62757500
 O                  2.28337700   -0.66336700   -2.68168400
 O                  0.93608700   -2.46286900   -1.68168600
 C                  5.05497500   -2.18902800   -2.06792600
 H                  5.16922700   -1.12205200   -2.21681100
 C                  5.93877900   -3.09242000   -2.65019900
 H                  6.75029700   -2.71391700   -3.26509800
 C                  5.80416100   -4.47432000   -2.45718600
 C                  4.75261100   -4.92446400   -1.65373800
 H                  4.62664900   -5.98906100   -1.48126300
 C                  3.85682600   -4.03334300   -1.06154700
 H                  3.05076800   -4.39372300   -0.43284600
 C                  4.01460000   -2.67108000   -1.27864200
 C                  2.16311900    1.44267400   -3.80830300
 H                  3.09353800    1.72264200   -3.32672300
 C                  1.53527300    2.29721900   -4.71014300
 H                  1.98760500    3.26072400   -4.92626300
 C                  0.33907700    1.93592300   -5.34465900
 C                 -0.20484800    0.68145100   -5.05117300
 H                 -1.12488600    0.37007700   -5.53635800
 C                  0.41304200   -0.19018400   -4.15423800
 H                 -0.01183700   -1.16560800   -3.94936000
 C                  1.59158600    0.20392900   -3.53150300
 C                 -0.74822000   -4.11223300   -1.51590900
 H                 -0.85682600   -4.04164200   -2.59257300
 C                 -1.51872200   -5.00001800   -0.77461400
 H                 -2.23892900   -5.62930600   -1.28971100
 C                 -1.38549300   -5.09814700    0.61812800
 C                 -0.44481800   -4.27463200    1.23959400
 H                 -0.31323900   -4.32588400    2.31592700
 C                  0.34504800   -3.38165600    0.51147100
 H                  1.06995200   -2.76236700    1.02641400
 C                  0.18219200   -3.30039300   -0.86795900
 C                 -0.33942500    2.87891300   -6.30685500
 H                 -0.78547900    3.72942600   -5.77991800
 H                  0.36874600    3.28867500   -7.03290100
 H                 -1.13778000    2.37980600   -6.86018800
 C                 -2.23922700   -6.05823100    1.40902200
 H                 -1.94556400   -6.08143200    2.46061700
 H                 -3.29679700   -5.77715300    1.36701400
 H                 -2.16410600   -7.07742200    1.01732900
 C                  6.76937300   -5.43795400   -3.10182100
 H                  6.71255900   -5.38603900   -4.19408400
 H                  7.80402400   -5.21163500   -2.82571100
 H                  6.56258500   -6.46900700   -2.80762600
 P                  2.57013800    1.25377800    1.10867800
 O                  3.90357300    1.38746100    0.17685600
 O                  3.20104500    0.48356200    2.40565600
 O                  2.47198900    2.74258800    1.81465600
 C                  5.18646700    1.79411400    0.57805300
 C                  5.54787400    3.13154000    0.48619200
 C                  6.10761500    0.83236300    0.98366800
 C                  6.84994800    3.50862400    0.81721800
 H                  4.82718800    3.86892400    0.15275600
 C                  7.40150100    1.22668100    1.31002400
 H                  5.81310800   -0.20880100    1.03561600
 C                  7.79661000    2.56949600    1.23656200
 H                  7.12847200    4.55549900    0.74407300
 H                  8.11758000    0.47365000    1.62629900
 C                  1.95465700    3.89701800    1.23940800
 C                  1.88369500    4.10669800   -0.13443700
 C                  1.52975900    4.88765100    2.12389600
 C                  1.36763200    5.31230400   -0.61518800
 H                  2.21923200    3.34965900   -0.83281400
 C                  1.02717600    6.08389000    1.62652300
 H                  1.59544300    4.70907300    3.19154300
 C                  0.93269200    6.32052300    0.24732800
 H                  1.31199200    5.46324600   -1.68898000
 H                  0.69905400    6.84820400    2.32516100
 C                  2.48962200   -0.34541300    3.27459000
 C                  2.98097900   -1.63172400    3.48270500
 C                  1.37692200    0.11006900    3.97155100
 C                  2.34296200   -2.46579900    4.39560300
 H                  3.85566000   -1.96586900    2.93614000
 C                  0.74389100   -0.74415600    4.87533300
 H                  1.01134500    1.11900400    3.82265800
 C                  1.21194000   -2.04067800    5.10661600
 H                  2.73335600   -3.46637900    4.55732700
 H                 -0.12700300   -0.38393200    5.41408500
 C                  9.20138300    2.97908900    1.60357700
 H                  9.94476600    2.41658200    1.03022900
 H                  9.36957400    4.04204400    1.41830600
 H                  9.40592000    2.79005900    2.66260600
 C                  0.38231800    7.62407400   -0.27608500
 H                  0.36810700    7.64171500   -1.36793500
 H                 -0.64098900    7.79412200    0.07369500
 H                  0.98066300    8.47586300    0.06338900
 C                  0.52646900   -2.96094600    6.08587800
 H                  0.06006400   -3.81005000    5.57500000
 H                  1.23565500   -3.37449700    6.80935300
 H                 -0.25595500   -2.44131100    6.64284900
 
128
NiII-TS1-a    SCF Done:  E(RM06) =  -5322.81062211
C                 -0.22264200    0.01163600   -2.98493400
 C                  0.14231700   -1.49552800   -2.15473200
 C                 -0.17313800   -1.38990800   -3.58541000
 H                  0.63131000    0.65947900   -3.13931500
 C                  1.17600000   -2.12871500   -1.56432400
 H                 -1.15094200   -1.74645600   -3.90594400
 H                  0.61390800   -1.62928600   -4.30148000
 C                  1.66749700   -1.90928200   -0.16427000
 H                  1.63340600   -2.97102000   -2.08972400
 H                  1.40480000   -0.89992600    0.18382100
 H                 -1.19404200    0.51052300   -3.08997100
 H                  1.20203200   -2.61561300    0.53227200
 O                  3.07275200   -2.15679400   -0.02279200
 C                  3.91734900   -1.12170700   -0.53458800
 H                  3.42672600   -0.62168400   -1.38058300
 H                  4.80955900   -1.61475500   -0.92415700
 C                  4.25256600   -0.12969400    0.54375300
 H                  3.39651700    0.21691600    1.11999900
 C                  5.45668200    0.35623500    0.86415500
 H                  5.52294500    1.06153800    1.69048600
 C                  6.75928300    0.03137700    0.20469200
 H                  6.64563300   -0.55195300   -0.70710600
 H                  7.30685400    0.94568500   -0.03278600
 S                  7.82492900   -0.93508500    1.39554300
 C                  9.41813200   -0.86771700    0.55875600
 C                  9.80281200   -1.90177100   -0.30189200
 C                 10.29220300    0.20102100    0.78889000
 C                 11.04710000   -1.86238200   -0.93017800
 H                  9.13093600   -2.73501800   -0.47638500
 C                 11.53381200    0.23751900    0.15620200
 H                 10.00202600    0.99860200    1.46420900
 C                 11.91323000   -0.79340600   -0.70335000
 H                 11.33878600   -2.66908800   -1.59498500
 H                 12.20647000    1.06906100    0.34044600
 H                 12.88183400   -0.76523500   -1.19178900
 P                 -2.26173800   -1.44627700    0.16054400
 O                 -3.82643600   -0.95526300    0.02592000
 O                 -2.19910000   -1.45252900    1.81173500
 O                 -2.36515100   -3.10257600    0.00453200
 C                 -5.36118800   -0.39222300    1.78076400
 H                 -4.84793800    0.55587700    1.89368800
 C                 -6.47887600   -0.69968700    2.55519000
 H                 -6.83216200    0.02552700    3.28212800
 C                 -7.14988300   -1.91884700    2.41368800
 C                 -6.66760600   -2.82509100    1.46080800
 H                 -7.17203900   -3.77737200    1.32335400
 C                 -5.55436000   -2.53289500    0.67637300
 H                 -5.20248800   -3.24091600   -0.06404900
 C                 -4.90434900   -1.31330900    0.84583400
 C                 -0.16679600   -1.13850500    3.05872200
 H                 -0.15853400   -0.09886300    2.75336300
 C                  0.81240900   -1.64791800    3.90774000
 H                  1.59539500   -0.98610800    4.26667400
 C                  0.80618200   -2.99073700    4.30652700
 C                 -0.22389700   -3.80980700    3.83154400
 H                 -0.26071100   -4.85265900    4.13255800
 C                 -1.21371700   -3.31629600    2.98208000
 H                 -2.01311900   -3.95535300    2.62738700
 C                 -1.17483300   -1.98015900    2.59537200
 C                 -1.70750100   -5.00667800   -1.25011800
 H                 -1.10718500   -5.31181700   -0.40014600
 C                 -1.77640000   -5.78897800   -2.39635300
 H                 -1.21945300   -6.72103000   -2.43236900
 C                 -2.54500200   -5.39907100   -3.50359800
 C                 -3.24733500   -4.19566100   -3.41492300
 H                 -3.85720700   -3.86767000   -4.25157200
 C                 -3.19496200   -3.39883400   -2.26839000
 H                 -3.76596000   -2.47933900   -2.22052000
 C                 -2.41654000   -3.80647900   -1.18788500
 C                  1.88877600   -3.53451900    5.20554500
 H                  2.82365500   -3.68181300    4.65346300
 H                  2.10877200   -2.84940500    6.02913400
 H                  1.60665200   -4.49844800    5.63484300
 C                 -2.60371900   -6.25870000   -4.74214700
 H                 -3.27883500   -5.83696400   -5.48991400
 H                 -1.61643000   -6.35954500   -5.20500900
 H                 -2.95141900   -7.27072700   -4.51121000
 C                 -8.35267100   -2.25711000    3.25950700
 H                 -8.14452800   -3.09922300    3.92804200
 H                 -8.65667100   -1.41062600    3.87885900
 H                 -9.20881600   -2.54494300    2.64154800
 P                 -1.10392100    1.81785100   -0.21327800
 O                 -0.50307400    1.91749000    1.31123200
 O                 -2.58888300    2.48048700    0.09995700
 O                 -0.50415300    3.18355700   -0.95770400
 C                 -0.62236100    3.00146900    2.19296300
 C                  0.26957600    4.06412700    2.12417200
 C                 -1.59732500    2.95504900    3.18587500
 C                  0.17447400    5.09490300    3.06040300
 H                  1.03253400    4.08679800    1.35517700
 C                 -1.67579900    3.98946300    4.11300400
 H                 -2.28013600    2.11435500    3.22887100
 C                 -0.79484300    5.07900400    4.06724900
 H                  0.87437000    5.92315600    3.00302800
 H                 -2.43701400    3.94747400    4.88687300
 C                  0.64545100    3.26535400   -1.72739200
 C                  1.87441800    2.78850400   -1.28184100
 C                  0.54879300    3.91606200   -2.95749100
 C                  3.00507500    2.95458500   -2.08490700
 H                  1.95671100    2.29825900   -0.31881300
 C                  1.68583400    4.07893600   -3.74055600
 H                 -0.41544100    4.28740600   -3.28700700
 C                  2.93582400    3.59931900   -3.32240500
 H                  3.95935500    2.57872100   -1.72891900
 H                  1.59964600    4.58817600   -4.69627000
 C                 -3.46312200    2.91603800   -0.89505200
 C                 -4.20836400    2.00075700   -1.63016900
 C                 -3.62654500    4.28529800   -1.09431200
 C                 -5.11988700    2.46734600   -2.57868900
 H                 -4.08596200    0.94036500   -1.44485600
 C                 -4.54446900    4.73284600   -2.03982100
 H                 -3.04161000    4.98470300   -0.50816500
 C                 -5.30523800    3.83494800   -2.80186000
 H                 -5.70174700    1.74776300   -3.14719900
 H                 -4.67076800    5.80165000   -2.18819300
 C                 -0.89795400    6.19530300    5.07692100
 H                 -0.81770200    5.81683900    6.10083200
 H                 -0.11086900    6.93847200    4.93283500
 H                 -1.86077800    6.71148800    5.00265600
 C                  4.15995400    3.78465000   -4.18472300
 H                  5.04766600    3.35479300   -3.71602300
 H                  4.03534900    3.30841100   -5.16260800
 H                  4.36103200    4.84475700   -4.37025900
 C                 -6.29704300    4.33956700   -3.82086600
 H                 -5.81228800    4.97300100   -4.57066200
 H                 -6.78575400    3.51615200   -4.34591600
 H                 -7.07888000    4.94476900   -3.35042800
 Ni                -0.93583500   -0.22261600   -1.07786700
 
128
NiII-1-a    SCF Done:  E(RM06) =  -5322.82523696
C                 -0.60609800    0.58515900   -2.98440500
 C                  0.19599500   -1.30950500   -2.15573200
 C                 -0.27093400   -0.82127600   -3.49431800
 H                  0.24764200    1.26376400   -3.01169000
 C                  1.24335200   -2.11155200   -1.94415200
 H                 -1.18578300   -1.33479300   -3.81351100
 H                  0.45518400   -0.89496700   -4.32240300
 C                  1.86871000   -2.50367800   -0.63629600
 H                  1.72883100   -2.57323800   -2.81454200
 H                  1.52393300   -1.85326100    0.17530100
 H                 -1.48933600    1.06391700   -3.41408400
 H                  1.61331100   -3.53379400   -0.36586000
 O                  3.30653600   -2.52333600   -0.69810700
 C                  3.92920200   -1.24084200   -0.81861500
 H                  3.27178700   -0.55216200   -1.36529700
 H                  4.82080300   -1.39059600   -1.43003400
 C                  4.26766700   -0.67757800    0.53218700
 H                  3.45396600   -0.71253500    1.25362900
 C                  5.42982400   -0.14994700    0.93284400
 H                  5.50633000    0.20233700    1.95981800
 C                  6.67120600    0.01918600    0.11589700
 H                  6.52335100   -0.18848900   -0.94227600
 H                  7.06152300    1.03362200    0.21957500
 S                  7.99566100   -1.12647600    0.76545200
 C                  9.46365800   -0.42535400   -0.00699200
 C                  9.94144800   -0.94913400   -1.21324400
 C                 10.15103500    0.62621700    0.61023300
 C                 11.09239100   -0.42108300   -1.79760600
 H                  9.41478400   -1.76788900   -1.69117700
 C                 11.29804100    1.15402500    0.01987400
 H                  9.79020000    1.02602800    1.55173900
 C                 11.77069100    0.63121200   -1.18394500
 H                 11.45763900   -0.83372300   -2.73257600
 H                 11.82533000    1.96944200    0.50461300
 H                 12.66621800    1.04052600   -1.64013200
 P                 -1.59317900   -1.34941200    0.61106800
 O                 -3.20567300   -1.11425100    0.75864000
 O                 -1.19336300   -1.17797000    2.18919600
 O                 -1.45072600   -2.99394700    0.55211500
 C                 -4.23416400   -1.06812200    2.94556400
 H                 -3.66492400   -0.17921000    3.18766800
 C                 -5.14604200   -1.60197300    3.85357400
 H                 -5.27970200   -1.11204600    4.81349900
 C                 -5.89065900   -2.74877000    3.55283500
 C                 -5.69721000   -3.34586200    2.30210800
 H                 -6.26538200   -4.23251400    2.03666600
 C                 -4.78929300   -2.82569700    1.38143600
 H                 -4.65385300   -3.29403200    0.41364200
 C                 -4.06125500   -1.68913600    1.71323500
 C                  0.69136400   -0.09326400    3.19390900
 H                  0.23532100    0.86505000    2.97266400
 C                  1.89291800   -0.17199000    3.89871200
 H                  2.37805500    0.74599500    4.21646800
 C                  2.47457400   -1.40500200    4.21115300
 C                  1.81239100   -2.56746100    3.79361500
 H                  2.23814400   -3.53889500    4.02751000
 C                  0.61118700   -2.50874800    3.09321800
 H                  0.09705900   -3.41304700    2.79169500
 C                  0.06022600   -1.26504300    2.79316200
 C                 -1.10139200   -5.08936800   -0.48676400
 H                 -0.45687800   -5.34515900    0.34661600
 C                 -1.33532300   -5.99692300   -1.51324000
 H                 -0.86055600   -6.97301900   -1.47044200
 C                 -2.16628400   -5.67842000   -2.59673100
 C                 -2.76092700   -4.41493000   -2.60815000
 H                 -3.41329100   -4.13588600   -3.43009300
 C                 -2.54242300   -3.49171000   -1.58349600
 H                 -3.02205900   -2.52157500   -1.62084500
 C                 -1.70236100   -3.83193300   -0.52761600
 C                  3.77895100   -1.49175200    4.96375000
 H                  4.59116900   -1.82532100    4.30915100
 H                  4.06680500   -0.52409400    5.38029400
 H                  3.71804400   -2.20869700    5.78764300
 C                 -2.40205800   -6.67258300   -3.70679700
 H                 -3.11391800   -6.29015000   -4.44149500
 H                 -1.47242400   -6.90660200   -4.23606700
 H                 -2.79547000   -7.61843400   -3.32091600
 C                 -6.85290800   -3.33783700    4.55427300
 H                 -6.36037400   -4.09381500    5.17641800
 H                 -7.25019000   -2.57435900    5.22733000
 H                 -7.69644600   -3.82683800    4.06070400
 P                 -1.92050000    1.82675800   -0.53766000
 O                 -2.03562800    2.11821100    1.06412800
 O                 -3.46010800    2.17069400   -0.96729000
 O                 -1.23942000    3.21747500   -1.11656500
 C                 -2.58859700    3.25274300    1.67927800
 C                 -1.75596000    4.29958400    2.05343600
 C                 -3.94694000    3.27856000    1.97990100
 C                 -2.29748300    5.38973900    2.73420300
 H                 -0.69749000    4.25958600    1.82289000
 C                 -4.47021700    4.37481100    2.66000600
 H                 -4.58032600    2.44957800    1.68805200
 C                 -3.65939600    5.45011000    3.04671600
 H                 -1.64281500    6.20487400    3.02745400
 H                 -5.53030900    4.39082300    2.89578500
 C                  0.11920600    3.49866800   -1.16737700
 C                  1.06261400    2.87428200   -0.35701500
 C                  0.51124100    4.49281200   -2.06287100
 C                  2.40565100    3.24310100   -0.46264900
 H                  0.76996700    2.09980700    0.34238800
 C                  1.85103300    4.85242000   -2.14755300
 H                 -0.23644500    4.97087000   -2.68604600
 C                  2.82615300    4.23508000   -1.35091400
 H                  3.13390500    2.74316400    0.16833600
 H                  2.14435500    5.62796900   -2.84931800
 C                 -4.04345000    1.88175100   -2.20430100
 C                 -4.74229600    0.69177200   -2.36554000
 C                 -3.99396000    2.82534700   -3.22617800
 C                 -5.38786700    0.44088600   -3.57631100
 H                 -4.78864000   -0.02050000   -1.54948200
 C                 -4.64406300    2.55789400   -4.42780100
 H                 -3.46011500    3.75642700   -3.07533300
 C                 -5.34853600    1.36293500   -4.62739800
 H                 -5.93664300   -0.48801400   -3.69834700
 H                 -4.60654700    3.29632800   -5.22340800
 C                 -4.24649400    6.64178700    3.76143600
 H                 -4.97499700    6.33687300    4.51766500
 H                 -3.47327400    7.23376800    4.25601400
 H                 -4.76880000    7.30398500    3.06186500
 C                  4.27551700    4.64206900   -1.45065700
 H                  4.91301200    4.00309600   -0.83585800
 H                  4.63754600    4.58337000   -2.48172500
 H                  4.42351700    5.67551800   -1.11942100
 C                 -6.03415400    1.08363600   -5.94181300
 H                 -5.30674200    0.84314000   -6.72490300
 H                 -6.72275300    0.23970800   -5.86303800
 H                 -6.60208700    1.95134300   -6.28926400
 Ni                -0.90223200   -0.07181200   -1.13711600
 
82
NiIV-TS1-a    SCF Done:  E(RM06) =  -3943.25021996
C                 -2.02602800   -2.56688300   -2.09180600
 C                 -0.53506300   -2.31633300   -1.95278100
 C                 -2.98024500   -2.45424700   -0.77399900
 C                 -2.73570700   -1.30478400    0.24158000
 C                  0.39547200   -2.33778200   -3.12274800
 H                  1.19854700   -1.61306600   -3.18111500
 H                 -0.02546500   -2.61128100   -4.08649200
 C                  0.48732600   -3.41078100   -2.04908200
 H                  1.35075200   -3.38528100   -1.39350800
 H                  0.13572800   -4.41293900   -2.27963500
 S                 -5.29440400   -0.10713800    0.91127900
 C                 -5.84725700    1.58405100    0.68388700
 C                 -5.95616400    2.44909400    1.78109200
 C                 -6.18121700    2.06164800   -0.59206300
 C                 -6.39727100    3.76075900    1.60647400
 H                 -5.69481800    2.09229300    2.77165300
 C                 -6.60708400    3.37711500   -0.76466900
 H                 -6.11282700    1.39750500   -1.44728100
 C                 -6.72033900    4.23033900    0.33393300
 H                 -6.48157300    4.41729900    2.46705400
 H                 -6.86077100    3.73253700   -1.75868100
 H                 -7.05933000    5.25243700    0.19869400
 C                 -4.30845200   -2.43824700   -1.54836100
 H                 -4.55550700   -3.45703000   -1.88425700
 H                 -5.14630000   -2.04465900   -0.97647100
 C                 -2.74488400   -1.64782300   -3.08707300
 H                 -2.32974600   -0.63361500   -3.07605800
 H                 -2.68427700   -2.03047800   -4.11186100
 O                 -4.12075000   -1.58272500   -2.68395700
 H                 -2.87229400   -3.40151400   -0.24147800
 H                 -2.15121600   -3.61002000   -2.40652200
 H                 -2.76121200   -1.69950200    1.26038800
 C                 -3.50988300   -0.03290300    0.12750000
 H                 -3.05686300    0.78309900    0.68846900
 H                 -3.66724200    0.28729600   -0.90172500
 Ni                -0.85826700   -1.19603400   -0.49985500
 P                  1.05106400   -0.31424400   -0.30064600
 O                  0.83278100    0.99229300    0.64763200
 O                  1.83590300    0.20075200   -1.61764800
 O                  2.25488000   -1.16294900    0.42092500
 C                  1.70959900    2.01090500    1.05187300
 C                  2.87187300    1.74262800    1.76599200
 C                  1.32244800    3.31943800    0.78284200
 C                  3.66305600    2.80911700    2.19136500
 H                  3.15880200    0.72430500    1.99464300
 C                  2.12337900    4.37049500    1.22061400
 H                  0.40172300    3.50479900    0.24091500
 C                  3.31039600    4.13647700    1.92627600
 H                  4.57075200    2.59656400    2.74808000
 H                  1.81557700    5.39054400    1.01071800
 C                  2.09506400   -2.04710100    1.49268800
 C                  1.18143000   -1.83034400    2.51824500
 C                  2.94438100   -3.15060200    1.51988300
 C                  1.11433700   -2.74538600    3.57088200
 H                  0.53010800   -0.96475900    2.51220900
 C                  2.86715900   -4.04571900    2.58109700
 H                  3.65546000   -3.29901100    0.71510000
 C                  1.94969000   -3.86354700    3.62549400
 H                  0.39545700   -2.57235400    4.36578600
 H                  3.53239700   -4.90418500    2.59489400
 C                  3.15950700    0.63301100   -1.82282100
 C                  4.19973800   -0.28899000   -1.86733800
 C                  3.38043700    1.97656900   -2.09177500
 C                  5.48498300    0.15892700   -2.16101400
 H                  4.00735400   -1.33764000   -1.67917800
 C                  4.67369100    2.40511100   -2.38738600
 H                  2.55194100    2.67472700   -2.07294200
 C                  5.74779700    1.50983000   -2.42221600
 H                  6.29733000   -0.56125900   -2.19417700
 H                  4.84397000    3.45646500   -2.59794800
 C                  4.18855200    5.28033100    2.36839700
 H                  3.59695500    6.15546300    2.64895800
 H                  4.80915400    5.00222400    3.22335600
 H                  4.86407800    5.59237600    1.56381800
 C                  1.88244900   -4.84222700    4.77142100
 H                  1.06428900   -4.60324300    5.45386200
 H                  1.73282400   -5.86570100    4.41404200
 H                  2.81106600   -4.83955100    5.35183200
 C                  7.15013500    1.97876100   -2.72031200
 H                  7.76690000    1.98188000   -1.81488700
 H                  7.64629600    1.32446500   -3.44273500
 H                  7.15560300    2.99323500   -3.12452100
 
 82
NiIV-1-a     SCF Done:  E(RM06) =  -3943.29224317
 C                 -1.70715100   -3.26749500   -1.94354300
 C                 -0.72593200   -2.93369700   -0.82665800
 C                 -3.05392300   -2.52309200   -1.65355400
 C                 -2.82715100   -1.65555600   -0.39912600
 C                  0.60997800   -3.62522000   -0.78027200
 H                  1.48299400   -3.08471800   -0.42718600
 H                  0.83703600   -4.35789500   -1.55244400
 C                 -0.45927000   -3.96237700    0.24328600
 H                 -0.29028500   -3.64192000    1.26657200
 H                 -0.95970600   -4.92545200    0.16224100
 S                 -5.44228600   -0.62801200   -0.02175700
 C                 -6.00648900    1.06705100    0.18678500
 C                 -6.13820700    1.61453600    1.46890700
 C                 -6.33279600    1.84777500   -0.92932900
 C                 -6.58475900    2.92558100    1.63031700
 H                 -5.89335700    1.01254300    2.33737600
 C                 -6.77576600    3.15916400   -0.76374100
 H                 -6.24225900    1.42676500   -1.92490600
 C                 -6.90276500    3.70062500    0.51541900
 H                 -6.68525200    3.33959200    2.62865300
 H                 -7.02616600    3.75549700   -1.63545800
 H                 -7.25077600    4.72063800    0.64257200
 C                 -3.29663400   -1.75277200   -2.96207700
 H                 -3.88094200   -2.37293000   -3.65955600
 H                 -3.80988600   -0.79784700   -2.85225100
 C                 -1.28096400   -2.71084000   -3.32239300
 H                 -0.21630400   -2.48258500   -3.39033400
 H                 -1.53912500   -3.42068800   -4.12273200
 O                 -2.00658900   -1.49547600   -3.51745100
 H                 -3.87849400   -3.22869700   -1.49696600
 H                 -1.83872400   -4.35550800   -2.02020700
 H                 -2.96971000   -2.27118700    0.49652600
 C                 -3.58295600   -0.35933400   -0.24478500
 H                 -3.25707700    0.17167200    0.65420600
 H                 -3.46830100    0.31220800   -1.09661300
 Ni                -0.96861100   -1.12233900   -0.27334700
 P                  1.05222100   -0.08831600   -0.13023500
 O                  0.64581200    1.47341400    0.16868700
 O                  2.00880200   -0.01817700   -1.44777400
 O                  2.22001500   -0.42985700    0.98562900
 C                  1.43534800    2.62967900    0.16998800
 C                  2.28397800    2.91219500    1.23334600
 C                  1.29529500    3.52358200   -0.88807600
 C                  3.00730400    4.10528000    1.22494900
 H                  2.37584000    2.21886600    2.06075000
 C                  2.02223500    4.71026500   -0.87747400
 H                  0.62266400    3.28666100   -1.70502800
 C                  2.89226200    5.02299100    0.17615500
 H                  3.67049500    4.32252000    2.05675300
 H                  1.90897300    5.40542700   -1.70434300
 C                  1.94750200   -0.92987000    2.25784100
 C                  0.89677000   -0.45597600    3.03749500
 C                  2.81045700   -1.90567800    2.75232100
 C                  0.70610100   -0.98380000    4.31653100
 H                  0.23859500    0.32262800    2.66996100
 C                  2.61020600   -2.41116600    4.03184900
 H                  3.62660300   -2.25843600    2.13171400
 C                  1.55292600   -1.96424700    4.83790200
 H                 -0.11769700   -0.61084500    4.91732000
 H                  3.28831000   -3.17080900    4.40991600
 C                  3.40218900   -0.10843900   -1.57947200
 C                  3.99792300   -1.36351100   -1.66148500
 C                  4.15763000    1.04741800   -1.71761100
 C                  5.37068200   -1.45224200   -1.87089600
 H                  3.39080000   -2.25665100   -1.56847600
 C                  5.53262600    0.93979800   -1.93078300
 H                  3.67780300    2.01719400   -1.66360400
 C                  6.16410500   -0.30486300   -2.00767900
 H                  5.83183800   -2.43372800   -1.93369700
 H                  6.11934900    1.84686200   -2.03935600
 C                  3.66189000    6.32053700    0.17928400
 H                  2.99209000    7.17842100    0.30160500
 H                  4.39036300    6.35160100    0.99225500
 H                  4.20048400    6.46833900   -0.76150600
 C                  1.34985700   -2.52449900    6.22365100
 H                  0.47138400   -2.08990100    6.70518800
 H                  1.21459700   -3.61043300    6.19902100
 H                  2.21465900   -2.32515700    6.86483600
 C                  7.65156500   -0.42071400   -2.23197100
 H                  8.14408800   -0.91561600   -1.38852500
 H                  7.87576300   -1.01382900   -3.12419700
 H                  8.11496500    0.56004800   -2.35806100
 
9
Pd(PH3)2-D3     SCF Done:  E(RM06) =  -814.272443190
 P                  2.30244900    0.00019800    0.00040000
 H                  3.01477000   -0.71594800    0.99128200
 H                  3.01470200   -0.50044900   -1.11507200
 H                  3.01510400    1.21628100    0.12481200
 Pd                 0.00004400   -0.00011100   -0.00032600
 P                 -2.30257900    0.00032900    0.00018600
 H                 -3.01150000   -0.71439300    0.99453800
 H                 -3.01657900    1.21572000    0.12310900
 H                 -3.01658700   -0.50400600   -1.11245400 

4
PH3-D3     SCF Done:  E(RM06) =  -343.130902346
 P                 -0.00000200    0.00006900   -0.12829400
 H                  1.04688100    0.58247000    0.64167400
 H                 -1.02829500    0.61461800    0.64170800
 H                 -0.01855500   -1.19812800    0.64102300

69
Ni(PPh3)2-D3     SCF Done:  E(RM06) =  -3580.20337491
 P                  2.04337100   -0.00295300   -0.45347400
 P                 -2.00572200   -0.00024700   -0.44687300
 Ni                 0.02080300   -0.03134800   -1.10369800
 C                 -2.16725700    1.26841500    0.89103600
 C                 -2.87053700    1.05478100    2.08149500
 C                 -1.49728700    2.48647600    0.70583000
 C                 -2.90090400    2.04080300    3.06902000
 H                 -3.38858700    0.11670900    2.24738600
 C                 -1.53803000    3.47448000    1.68583400
 H                 -0.92286900    2.64313600   -0.20238800
 C                 -2.23680100    3.25111100    2.87404900
 H                 -3.44363900    1.86021800    3.99170700
 H                 -1.01169900    4.41080900    1.52955100
 H                 -2.25845900    4.01480500    3.64501000
 C                 -3.44697800    0.34988700   -1.54947700
 C                 -3.36453900   -0.11701100   -2.86814400
 C                 -4.59339900    1.04352000   -1.14317500
 C                 -4.41504100    0.08954200   -3.75995300
 H                 -2.46953600   -0.64044100   -3.19289300
 C                 -5.63926600    1.26100600   -2.03985100
 H                 -4.67286400    1.41727400   -0.12802100
 C                 -5.55416800    0.78196100   -3.34731900
 H                 -4.34038300   -0.27987100   -4.77786600
 H                 -6.52175300    1.80400800   -1.71605200
 H                 -6.36920600    0.95259700   -4.04343300
 C                 -2.49884500   -1.56390000    0.41318400
 C                 -3.75687500   -2.16286300    0.28877100
 C                 -1.53276900   -2.17088100    1.23113800
 C                 -4.04498000   -3.34580200    0.97256000
 H                 -4.51703700   -1.71270900   -0.33984600
 C                 -1.82690900   -3.34224000    1.92281400
 H                 -0.55106600   -1.71839500    1.32567700
 C                 -3.08474900   -3.93531800    1.79286100
 H                 -5.02366800   -3.80309500    0.86451400
 H                 -1.07137700   -3.79472400    2.55733900
 H                 -3.31245600   -4.85325600    2.32554700
 C                  2.00019300   -0.57114800    1.30713700
 C                  1.29087700    0.21332100    2.23174800
 C                  2.50311200   -1.81022200    1.71787500
 C                  1.09826900   -0.22912200    3.53595300
 H                  0.87183100    1.16515200    1.92283800
 C                  2.30021500   -2.25693400    3.02579100
 H                  3.04715300   -2.43723600    1.02017900
 C                  1.59875600   -1.47060700    3.93731700
 H                  0.54344100    0.38858000    4.23500300
 H                  2.69249600   -3.22287700    3.32853300
 H                  1.43868800   -1.82142100    4.95177800
 C                  2.85545300    1.65314000   -0.34259100
 C                  3.74199700    2.02070400    0.67782600
 C                  2.54310700    2.58501600   -1.34141200
 C                  4.31206300    3.29318500    0.69066300
 H                  3.98176000    1.31901600    1.46923300
 C                  3.12040400    3.85348600   -1.33320800
 H                  1.83228000    2.31299400   -2.11630100
 C                  4.00576500    4.20986800   -0.31555400
 H                  4.99499400    3.56881800    1.48812500
 H                  2.87046000    4.56575300   -2.11311100
 H                  4.44913600    5.20043600   -0.30217000
 C                  3.33348800   -1.08297200   -1.21836200
 C                  4.70941500   -0.93939200   -0.99985400
 C                  2.87824800   -2.11721200   -2.04565200
 C                  5.61109500   -1.81777900   -1.59768200
 H                  5.08105800   -0.14090000   -0.36692300
 C                  3.78001800   -3.00172100   -2.63643500
 H                  1.81090500   -2.22020700   -2.22145500
 C                  5.14835900   -2.85179700   -2.41370600
 H                  6.67606900   -1.69622400   -1.42591900
 H                  3.41484200   -3.80122500   -3.27325200
 H                  5.85327600   -3.53465600   -2.87721800
 
 34
PPh3-D3     SCF Done:  E(RM06) =  -1035.92891856
P                 -0.00077500   -0.00154700   -1.27181100
 C                  0.46729900    1.58804900   -0.44412400
 C                  1.54556200    2.29730200   -0.99219500
 C                 -0.18151700    2.11351600    0.67977200
 C                  1.97735000    3.49082500   -0.42087400
 H                  2.05177400    1.90998800   -1.87195000
 C                  0.24337800    3.31568800    1.24374300
 H                 -1.02073200    1.58459200    1.11741400
 C                  1.32449100    4.00504100    0.69888300
 H                  2.81702600    4.02440200   -0.85520300
 H                 -0.27182800    3.71192700    2.11343100
 H                  1.65403000    4.94016400    1.14049200
 C                 -1.61059000   -0.39077900   -0.44307600
 C                 -2.76851100    0.16117400   -1.00853400
 C                 -1.73468500   -1.18511000    0.70338700
 C                 -4.01687500   -0.05877800   -0.43292800
 H                 -2.69095400    0.76871900   -1.90578300
 C                 -2.98648000   -1.41557900    1.27188700
 H                 -0.85254700   -1.62610900    1.15382600
 C                 -4.12910900   -0.85090700    0.70892400
 H                 -4.90285700    0.38000000   -0.88111200
 H                 -3.06709000   -2.03605500    2.15918300
 H                 -5.10248000   -1.03044800    1.15438500
 C                  1.14084900   -1.20152400   -0.44263400
 C                  1.21708000   -2.49073800   -0.98869000
 C                  1.91962400   -0.90020100    0.68103700
 C                  2.03615900   -3.45949100   -0.41604200
 H                  0.62940100   -2.73741400   -1.86849900
 C                  2.74954500   -1.86734400    1.24652500
 H                  1.87932600    0.09180100    1.11660300
 C                  2.80740200   -3.14885700    0.70345300
 H                  2.07980100   -4.45400600   -0.84898200
 H                  3.34965800   -1.61756700    2.11614600
 H                  3.45326900   -3.90052300    1.14612000

 35
1-D3     SCF Done:  E(RM06) =  -1055.42730013
 C                 -1.65565200    1.68849200   -0.46539800
 C                 -0.40895900    2.06323700   -0.68337500
 C                 -3.47810600   -1.22160100   -0.32516700
 C                  0.86263900    2.55447800   -0.13509000
 H                  1.48344700    1.86472300    0.42921000
 H                  0.93833000    3.59172500    0.18166500
 C                  0.68030200    2.27182000   -1.63767100
 H                  1.18011000    1.39990100   -2.04742600
 H                  0.62894800    3.12191700   -2.31336400
 C                 -3.79941600   -0.16151800    0.69967900
 H                 -4.41901500    0.61356600    0.22280600
 H                 -4.43503100   -0.62141900    1.46891700
 C                 -2.30198200    1.71834100    0.88980800
 H                 -1.60058600    2.09899400    1.63379100
 H                 -3.17941400    2.38382800    0.88053400
 O                 -2.71105900    0.43457800    1.38397500
 H                 -4.35714000   -1.51185600   -0.90162900
 H                 -2.26090000    1.33951800   -1.29955100
 C                 -2.34838300   -1.88680900   -0.56923600
 C                 -1.02966900   -1.71862000    0.12337700
 H                 -0.80134400   -2.60624400    0.72158200
 C                  1.69101300   -0.97158000   -0.17906400
 C                  1.70673900   -0.88437000    1.21834100
 C                  2.83194500   -0.57579700   -0.89514100
 C                  2.83451300   -0.39480200    1.87683200
 H                  0.84970000   -1.19061400    1.80360100
 C                  3.95108000   -0.09231300   -0.22931300
 H                  2.83681500   -0.64031600   -1.97903300
 C                  3.95894900    0.00744100    1.16258200
 H                  2.82579500   -0.32934600    2.96042300
 H                  4.81986500    0.21507200   -0.80275800
 H                  4.83134300    0.39105200    1.68062300
 H                 -1.04241900   -0.84579600    0.76654200
 H                 -2.38000000   -2.66054000   -1.33469600
 S                  0.29999300   -1.52932400   -1.14062600
 
44
[Rh(COD)Cl]2-D3     SCF Done:  E(RM06) =  -1765.54288393
 C                 -3.39907200   -1.39804300   -0.37540000
 C                 -2.86500600   -1.42542100    0.92502400
 C                 -3.45636200   -0.75453500    2.14756400
 H                 -4.28938900   -1.35235400    2.54237000
 H                 -2.68518400   -0.75472000    2.92294100
 C                 -3.90335200    0.69751000    1.88284500
 H                 -4.94831200    0.72750400    1.56631000
 H                 -3.85144300    1.26670000    2.81416700
 C                 -3.03062400    1.37531700    0.83413400
 C                 -3.32960400    1.40828500   -0.53910700
 C                 -4.50677000    0.73158100   -1.21065200
 H                 -4.31364300    0.73755700   -2.28690800
 H                 -5.42095800    1.32181600   -1.05875800
 C                 -4.71485800   -0.72484100   -0.74498100
 H                 -5.39895900   -0.76416500    0.10578500
 H                 -5.19448300   -1.29295500   -1.54574900
 C                  3.32961900   -1.40829400   -0.53907600
 C                  3.03064200   -1.37529400    0.83416200
 C                  3.90336600   -0.69745200    1.88285400
 H                  4.94832300   -0.72742200    1.56630500
 H                  3.85148300   -1.26663200    2.81418400
 C                  3.45633700    0.75458200    2.14755600
 H                  2.68514300    0.75475600    2.92291700
 H                  4.28934200    1.35242600    2.54237300
 C                  2.86498900    1.42544100    0.92500000
 C                  3.39906300    1.39804300   -0.37542100
 C                  4.71485400    0.72484000   -0.74498300
 H                  5.19448400    1.29294500   -1.54575400
 H                  5.39894600    0.76417700    0.10579100
 C                  4.50677300   -0.73158700   -1.21063900
 H                  4.31363400   -0.73757500   -2.28689300
 H                  5.42096800   -1.32181300   -1.05875000
 H                  3.05589300    2.16888700   -1.06126700
 H                 -3.05590000   -2.16889700   -1.06123500
 H                 -2.16126900   -2.22480300    1.14747800
 H                 -2.88331800    2.21378600   -1.11872800
 H                  2.88333800   -2.21380900   -1.11868100
 H                  2.35896900   -2.14478300    1.20681500
 H                  2.16124700    2.22482500    1.14743300
 H                 -2.35894900    2.14481300    1.20676900
 Rh                -1.77044400   -0.00603500   -0.22354300
 Rh                 1.77044500    0.00602600   -0.22354900
 Cl                -0.00778600    1.71190500   -0.74658500
 Cl                 0.00778700   -1.71194400   -0.74653500
 
20
COD-D3      SCF Done:  E(RM06) =  -311.865103285
C                 -1.20065800    1.23582800   -0.50247400
 C                 -1.91737300    0.00333200   -0.01208500
 C                  1.91737300   -0.00333200   -0.01199400
 C                 -1.08191300   -1.09999000    0.66872500
 C                  1.20068100   -1.23580600   -0.50247300
 C                 -0.02112500   -1.69694400   -0.22813900
 H                 -2.43863100   -0.43936100   -0.87102900
 H                 -0.65419300   -0.72557600    1.59888100
 H                  2.71887100   -0.31413800    0.67395900
 H                 -2.71890500    0.31410700    0.67384300
 H                  2.43867300    0.43939700   -0.87089300
 H                 -1.77114100   -1.89676300    0.96724300
 C                  0.02113500    1.69695400   -0.22806300
 C                  1.08188300    1.09996200    0.66882300
 H                  1.77109800    1.89672200    0.96740500
 H                  0.65412200    0.72551000    1.59894700
 H                 -1.79866700    1.83304100   -1.19076400
 H                  0.31805100    2.61387700   -0.73531200
 H                  1.79872200   -1.83298800   -1.19076100
 H                 -0.31801800   -2.61384500   -0.73544300
 
46
L-D3      SCF Done:  E(RM06) =  -1379.50951504
P                 -0.84791100    0.62317600    2.05596500
 O                  0.47837400    1.58418300    1.95288400
 O                 -0.26763100   -0.91870100    1.84944900
 O                 -1.45345200    0.97033500    0.52379200
 C                 -2.67397100    0.49267100    0.07680400
 C                 -3.53517300    1.40288300   -0.53398600
 C                 -3.02857900   -0.85237900    0.16641600
 C                 -4.74815700    0.96482300   -1.05074800
 H                 -3.23844000    2.44391900   -0.59545900
 C                 -4.25396200   -1.27123000   -0.35109200
 H                 -2.35328300   -1.56422100    0.62422700
 C                 -5.13336000   -0.37910900   -0.96665400
 H                 -5.41029300    1.68250400   -1.52712200
 H                 -4.52103300   -2.32137500   -0.27623000
 C                  1.41828700    1.67627700    0.92056400
 C                  1.10798800    2.32038100   -0.27079100
 C                  2.68041800    1.13173100    1.12537000
 C                  2.06553300    2.37201500   -1.28123300
 H                  0.12133700    2.74176900   -0.40669900
 C                  3.62304500    1.19104800    0.10631500
 H                  2.89739500    0.63722000    2.06408500
 C                  3.32982800    1.79983200   -1.11868200
 H                  1.81631700    2.86348100   -2.21736300
 H                  4.59980400    0.74303900    0.26370000
 C                  0.69295300   -1.40971000    0.96614000
 C                  1.72928000   -2.15788500    1.51286500
 C                  0.62964200   -1.19134400   -0.40819200
 C                  2.73138600   -2.65372800    0.68430100
 H                  1.74506400   -2.32709200    2.58358600
 C                  1.64587000   -1.68587600   -1.21863700
 H                 -0.17918700   -0.61285000   -0.83075000
 C                  2.71753700   -2.41320100   -0.69244400
 H                  3.54267600   -3.22925300    1.12095900
 H                  1.60436000   -1.49029000   -2.28619100
 C                  4.34040700    1.80201400   -2.23943100
 H                  4.14272800    2.59766500   -2.96152700
 H                  5.35846200    1.93727200   -1.86465400
 H                  4.32063900    0.85276000   -2.78654100
 C                 -6.46767200   -0.83442300   -1.50547000
 H                 -7.28226300   -0.56840100   -0.82311800
 H                 -6.69116300   -0.37013900   -2.46997900
 H                 -6.49821200   -1.91764600   -1.64290800
 C                  3.83972500   -2.88911300   -1.58180700
 H                  3.47484100   -3.18337300   -2.56932600
 H                  4.58169200   -2.09718700   -1.73421600
 H                  4.36271600   -3.74604900   -1.15062600
 
129
I-1-D3      SCF Done:  E(RM06) =  -4385.42065905
Rh                -0.46673600    1.55659200   -0.86942200
 Cl                -1.79025500    0.70018600   -2.82853800
 P                 -2.11066500    0.46348800    0.40149000
 O                 -1.70067000    0.35812800    1.99235200
 O                 -2.42925300   -1.07450500    0.02299400
 O                 -3.65143900    1.04965200    0.44353400
 C                 -1.30852300   -1.72783800    3.09364200
 H                 -0.36919900   -1.79553200    2.55730700
 C                 -1.72060200   -2.72038600    3.97778600
 H                 -1.07943400   -3.58086400    4.14473700
 C                 -2.94930800   -2.63260400    4.64749500
 C                 -3.75479900   -1.51447500    4.40617300
 H                 -4.71322500   -1.42627300    4.90852700
 C                 -3.35682500   -0.51017900    3.52396700
 H                 -3.99195900    0.34503800    3.32516000
 C                 -2.13529400   -0.63060400    2.87496600
 C                 -4.35892200   -1.51361800   -1.35363700
 H                 -3.97241500   -0.81845700   -2.08840800
 C                 -5.53512300   -2.22686300   -1.56988300
 H                 -6.08355600   -2.07113800   -2.49423100
 C                 -6.01710600   -3.14268200   -0.62660400
 C                 -5.28328000   -3.32127900    0.55143600
 H                 -5.63339600   -4.02488200    1.30109700
 C                 -4.10522000   -2.61414200    0.78542500
 H                 -3.53644500   -2.76103500    1.69427000
 C                 -3.65657900   -1.71653000   -0.17384800
 C                 -4.08623100    3.14288900    1.54623600
 H                 -4.03491100    2.63536700    2.50289200
 C                 -4.34395500    4.51220000    1.46864900
 H                 -4.49911200    5.07320300    2.38511000
 C                 -4.40069100    5.17084100    0.23637700
 C                 -4.19530800    4.41586600   -0.92662200
 H                 -4.22895500    4.90583300   -1.89526200
 C                 -3.93641800    3.05009000   -0.86722000
 H                 -3.75121400    2.46719400   -1.76126000
 C                 -3.88716700    2.42480000    0.37441000
 C                 -0.47271900    3.45512800   -2.05123200
 C                  0.66965500    2.68411400   -2.30441900
 C                 -0.33907900    2.89992900    0.99191300
 C                  0.77890500    2.06365100    0.90781200
 C                  2.09895900    2.98893100   -2.54551100
 H                  2.86092100    2.43906500   -2.00779400
 H                  2.36417200    4.01750400   -2.78026100
 C                  1.28333500    2.17746700   -3.55597100
 H                  1.52799800    1.12482700   -3.64090600
 H                  0.98374800    2.64653600   -4.48984300
 C                 -7.26615900   -3.94517000   -0.89235100
 H                 -7.96536700   -3.40124300   -1.53242400
 H                 -7.02589800   -4.88593400   -1.40094000
 H                 -7.78521500   -4.20199900    0.03464600
 C                 -4.64761800    6.65606200    0.14841300
 H                 -3.75658200    7.18111900   -0.21267600
 H                 -5.45805600    6.88533900   -0.54992300
 H                 -4.91034800    7.08002300    1.12004800
 C                 -3.37288400   -3.70654900    5.61807300
 H                 -4.44764200   -3.67371700    5.81089500
 H                 -3.12567500   -4.70373400    5.24370200
 H                 -2.86277500   -3.58905400    6.58061800
 C                  2.17194900    2.55659500    0.65874700
 H                  2.76009100    1.82292500    0.11692800
 H                  2.18618000    3.50111800    0.12797600
 S                  3.02467900    2.75524300    2.30892600
 C                  4.69188100    2.26351200    1.86863500
 C                  5.36112100    1.33315800    2.67074800
 C                  5.33105700    2.78758400    0.73763100
 C                  6.65348200    0.92717300    2.34041700
 H                  4.86643300    0.91331900    3.53923100
 C                  6.61389300    2.36141000    0.40225400
 H                  4.82539900    3.51878900    0.11697100
 C                  7.28024700    1.43216700    1.20211100
 H                  7.15962700    0.19739800    2.96413200
 H                  7.09457700    2.76051200   -0.48499800
 H                  8.27909200    1.10196100    0.93704000
 C                 -0.33915400    4.39916700    0.86235100
 H                 -1.37630400    4.75592700    0.88222300
 H                  0.16259400    4.80320500    1.75001100
 C                 -0.42805500    4.82583900   -1.44013400
 H                  0.04158600    5.50466800   -2.16294100
 H                 -1.44793300    5.18910300   -1.25981300
 O                  0.34194800    4.94783400   -0.25182700
 H                 -1.14141500    2.57412700    1.64178000
 H                 -1.33262000    3.30469200   -2.69724600
 H                  0.73059500    1.14434600    1.48106500
 P                  0.94939700   -0.43981300   -0.95954700
 O                  1.11170900   -1.14757500    0.52488300
 O                  2.46559300   -0.00816400   -1.38466800
 O                  0.80024200   -1.72964000   -1.97647000
 C                  2.20720700   -1.85827200    1.02565300
 C                  2.60858000   -3.07144500    0.47421500
 C                  2.87494900   -1.31316200    2.11469200
 C                  3.71353600   -3.72475200    1.01274600
 H                  2.08759100   -3.48245100   -0.38038700
 C                  3.97338200   -1.98520300    2.64542700
 H                  2.55042400   -0.35964000    2.51594600
 C                  4.41837500   -3.19386500    2.09962100
 H                  4.03859600   -4.66077300    0.56871600
 H                  4.50151200   -1.55125200    3.48828100
 C                 -0.28560500   -2.59838100   -2.09159400
 C                 -0.72272200   -3.37119000   -1.02252900
 C                 -0.87891800   -2.72091900   -3.34410800
 C                 -1.76857900   -4.27288900   -1.21829600
 H                 -0.27734500   -3.25604000   -0.04375700
 C                 -1.92077200   -3.62466600   -3.52099100
 H                 -0.53213100   -2.09472700   -4.15703600
 C                 -2.38659500   -4.41579100   -2.46218100
 H                 -2.11860900   -4.85907900   -0.37486200
 H                 -2.39034200   -3.70617000   -4.49711800
 C                  3.61393100   -0.77279600   -1.63816300
 C                  3.68630400   -1.61687900   -2.74154600
 C                  4.70074400   -0.60838100   -0.78945900
 C                  4.85980700   -2.33356800   -2.96512600
 H                  2.83225000   -1.72417000   -3.39631200
 C                  5.86682400   -1.32982100   -1.03214800
 H                  4.62635300    0.05614300    0.06148300
 C                  5.96559800   -2.21008700   -2.11496400
 H                  4.91241400   -3.00413300   -3.81802100
 H                  6.70728900   -1.20861200   -0.35636500
 C                  5.65063200   -3.88159300    2.63050900
 H                  5.84905800   -3.60922500    3.66989900
 H                  5.56073900   -4.96960100    2.57572500
 H                  6.53293700   -3.60022000    2.04426600
 C                 -3.52445600   -5.38384300   -2.66883100
 H                 -3.90931100   -5.75892300   -1.71814900
 H                 -4.35385100   -4.91186500   -3.20278000
 H                 -3.20885500   -6.24839100   -3.26354500
 C                  7.23222700   -2.98523600   -2.37929300
 H                  7.01609500   -4.01050700   -2.69216200
 H                  7.81926100   -2.52173400   -3.18009200
 H                  7.86767900   -3.03004300   -1.49161100
 
 129
IV-TS1-D3      SCF Done:  E(RM06) =  -4385.39353214
Rh                -0.36556700    1.37438800   -1.04170800
 Cl                -1.96062400    0.73545100   -2.96529500
 P                 -2.04041100    0.48108300    0.41233700
 O                 -1.56681200    0.45245700    1.98856800
 O                 -2.48481100   -1.04992800    0.15503100
 O                 -3.53901900    1.17235200    0.47963400
 C                 -1.23769900   -1.61555300    3.14558100
 H                 -0.33814200   -1.76009100    2.55890800
 C                 -1.65644200   -2.55105000    4.08656800
 H                 -1.06110400   -3.44534100    4.24564300
 C                 -2.83401900   -2.36342600    4.82403400
 C                 -3.58116000   -1.20408600    4.59050700
 H                 -4.50028300   -1.03800600    5.14411500
 C                 -3.17582300   -0.25634100    3.65057800
 H                 -3.76906200    0.62967100    3.45897000
 C                 -2.00575200   -0.47457000    2.93582800
 C                 -4.46032300   -1.41491000   -1.17514700
 H                 -4.03602400   -0.78499300   -1.94785100
 C                 -5.68557100   -2.05443800   -1.34136200
 H                 -6.23600500   -1.90759500   -2.26606900
 C                 -6.21507000   -2.88784100   -0.34771400
 C                 -5.47920900   -3.05817300    0.82997000
 H                 -5.86603400   -3.69807900    1.61763900
 C                 -4.25174200   -2.42310700    1.01548200
 H                 -3.68075000   -2.56094000    1.92497600
 C                 -3.75707200   -1.60941800    0.00599600
 C                 -3.72232600    3.30599400    1.58082500
 H                 -3.66120500    2.80504200    2.53999400
 C                 -3.84015300    4.69377400    1.49974300
 H                 -3.88025900    5.27495500    2.41595100
 C                 -3.89572000    5.34640600    0.26346800
 C                 -3.83740000    4.56537900   -0.89891500
 H                 -3.87115800    5.04930000   -1.87067100
 C                 -3.72233400    3.18001900   -0.83653200
 H                 -3.64407400    2.57501500   -1.73179300
 C                 -3.66386200    2.56168100    0.40841900
 C                 -0.19121000    3.48599000   -2.08177600
 C                  0.73963100    2.44048400   -2.43437200
 C                 -0.12325700    3.44071100    0.22846000
 C                  0.67466500    2.28221600    0.56784900
 C                  2.17183700    2.59496700   -2.80946300
 H                  2.89725800    1.91268600   -2.38665700
 H                  2.54387100    3.60295300   -2.97596300
 C                  1.16945300    2.01628900   -3.79919800
 H                  1.22363200    0.95409300   -4.01181200
 H                  0.85943600    2.62698600   -4.64343300
 C                 -7.51820000   -3.61559100   -0.56463100
 H                 -8.21787400   -3.01992700   -1.15679900
 H                 -7.35542000   -4.55465200   -1.10604300
 H                 -8.00348800   -3.86616900    0.38193700
 C                 -4.02468600    6.84622500    0.17231100
 H                 -3.32828000    7.26122100   -0.56215400
 H                 -5.03303800    7.13658500   -0.14198200
 H                 -3.82768800    7.32653900    1.13331600
 C                 -3.26272100   -3.37621700    5.85617400
 H                 -4.32352400   -3.27959300    6.09858000
 H                 -3.08550400   -4.39860700    5.51138400
 H                 -2.70046600   -3.24907300    6.78799100
 C                  2.18045400    2.37040300    0.52212000
 H                  2.62980000    1.40662300    0.29889100
 H                  2.52073800    3.09367900   -0.21341400
 S                  2.82003400    2.84805400    2.20583400
 C                  4.46926600    2.15406500    2.18771800
 C                  4.99604500    1.67317700    3.39399100
 C                  5.24390200    2.08575300    1.02333200
 C                  6.27798000    1.13000600    3.43057700
 H                  4.39720600    1.70572700    4.29846700
 C                  6.51680000    1.51794200    1.06516900
 H                  4.86111400    2.46933100    0.08509100
 C                  7.04046300    1.03942400    2.26539200
 H                  6.67206900    0.75712700    4.37056200
 H                  7.10029200    1.45659300    0.15211300
 H                  8.03257600    0.60138600    2.29330700
 C                  0.45936000    4.84926600    0.22056400
 H                 -0.35792700    5.56416700    0.38102800
 H                  1.17246500    4.95705100    1.04076600
 C                  0.24723200    4.93031400   -2.02479500
 H                  0.76642600    5.17466700   -2.95719900
 H                 -0.63020000    5.58565300   -1.93731000
 O                  1.15337700    5.17881500   -0.96868100
 H                 -1.13389800    3.43666900    0.61765400
 H                 -1.19837100    3.37167400   -2.47450300
 H                  0.31608900    1.71424700    1.42171200
 P                  0.87404400   -0.51002100   -1.06188900
 O                  1.04480300   -1.11734400    0.45896800
 O                  2.38801000   -0.22841500   -1.57472900
 O                  0.57607500   -1.83688000   -1.97455400
 C                  2.16100000   -1.80067000    0.95670600
 C                  2.50933700   -3.06541300    0.49672600
 C                  2.91000600   -1.16503000    1.93992300
 C                  3.64586300   -3.68283800    1.01548900
 H                  1.92802400   -3.54633800   -0.27893100
 C                  4.04103100   -1.79662700    2.44744000
 H                  2.61751300   -0.17850700    2.27931400
 C                  4.43473600   -3.05947600    1.98787700
 H                  3.92912100   -4.66160400    0.64081100
 H                  4.63623600   -1.28629900    3.19736500
 C                 -0.54201400   -2.67355100   -1.96571500
 C                 -0.90170500   -3.39966100   -0.83649600
 C                 -1.24206900   -2.81857500   -3.15739300
 C                 -1.97801800   -4.28143000   -0.91247400
 H                 -0.37582100   -3.25838900    0.09754700
 C                 -2.31364600   -3.70460300   -3.21505700
 H                 -0.95438600   -2.22438600   -4.01575600
 C                 -2.70126000   -4.45167500   -2.09611300
 H                 -2.26959800   -4.82937700   -0.02212400
 H                 -2.86780400   -3.80328400   -4.14385700
 C                  3.45878700   -1.07712500   -1.88532800
 C                  3.39758200   -1.96315100   -2.95253000
 C                  4.61928000   -0.93611000   -1.13376200
 C                  4.51725800   -2.74506400   -3.24056200
 H                  2.49115100   -2.04877500   -3.53625000
 C                  5.72579200   -1.71986700   -1.43837100
 H                  4.63798000   -0.23863000   -0.30673200
 C                  5.69350600   -2.64454300   -2.49116000
 H                  4.46871700   -3.44404300   -4.07020700
 H                  6.62644400   -1.61556000   -0.84040700
 C                  5.70223500   -3.70038800    2.49382400
 H                  6.57560900   -3.29456700    1.97072700
 H                  5.85035300   -3.51283700    3.56064000
 H                  5.69986400   -4.78134500    2.33538600
 C                 -3.86729400   -5.40535300   -2.16883800
 H                 -4.28555100   -5.60107900   -1.17911500
 H                 -4.66706000   -5.00834900   -2.79916100
 H                 -3.56622400   -6.36896100   -2.59575000
 C                  6.89005900   -3.51450200   -2.78448700
 H                  6.79886400   -4.01251200   -3.75235700
 H                  7.81630900   -2.93257200   -2.78990300
 H                  7.00534300   -4.29317700   -2.02239200
 
 129
IV-1-D3      SCF Done:  E(RM06) =  -4385.42238922
Rh                -0.35239400    1.33672500   -1.11031200
 Cl                -1.89596200    0.68785500   -3.05055500
 P                 -1.95435300    0.42827400    0.46991800
 O                 -1.39808700    0.39546300    2.01386400
 O                 -2.51937600   -1.07497600    0.28664200
 O                 -3.38181100    1.25019500    0.59623600
 C                 -1.28279200   -1.60436500    3.32205800
 H                 -0.39306100   -1.87778500    2.76800300
 C                 -1.79479800   -2.42487400    4.32274900
 H                 -1.28622600   -3.35592600    4.55512000
 C                 -2.95497100   -2.07537800    5.02676600
 C                 -3.58839700   -0.87241700    4.69654200
 H                 -4.49312400   -0.58123500    5.22156700
 C                 -3.08760000   -0.03783800    3.69766000
 H                 -3.59511500    0.88176900    3.43401000
 C                 -1.93520600   -0.41422400    3.01895500
 C                 -4.47407300   -1.35529800   -1.09638100
 H                 -3.97928300   -0.80282900   -1.88740100
 C                 -5.73685600   -1.91305900   -1.27323100
 H                 -6.24514000   -1.77663100   -2.22329700
 C                 -6.35617700   -2.65653200   -0.25900200
 C                 -5.66910300   -2.82612400    0.94760600
 H                 -6.12332100   -3.40266400    1.74798300
 C                 -4.40520900   -2.27005100    1.14588300
 H                 -3.86931200   -2.40463000    2.07790400
 C                 -3.82498100   -1.54081200    0.11804400
 C                 -3.14702200    3.44362000    1.57971700
 H                 -3.02721800    2.98820600    2.55553800
 C                 -3.10603500    4.82898000    1.42540800
 H                 -2.95623600    5.45279400    2.30112100
 C                 -3.24115500    5.42499400    0.16658600
 C                 -3.43285000    4.59034900   -0.94208100
 H                 -3.53844700    5.02740600   -1.93051900
 C                 -3.48000700    3.20548600   -0.80634200
 H                 -3.60101000    2.55602400   -1.66498000
 C                 -3.33328700    2.64323200    0.45822500
 C                  0.27261600    3.84699700   -1.74847300
 C                  0.83589600    2.54381100   -2.30909000
 C                  0.28333400    3.81496300   -0.16187800
 C                  0.69359500    2.43062500    0.37276400
 C                  2.25086800    2.43961600   -2.79496500
 H                  2.80447000    1.53052100   -2.61252300
 H                  2.86496900    3.33486000   -2.76634100
 C                  1.09210900    2.38102300   -3.77291900
 H                  0.85423600    1.42426100   -4.22462900
 H                  0.91436300    3.23464000   -4.42460200
 C                 -7.73251300   -3.23889600   -0.46472400
 H                 -8.50694100   -2.47441000   -0.33603900
 H                 -7.84787100   -3.64532500   -1.47339600
 H                 -7.94205400   -4.03973400    0.24831200
 C                 -3.14936700    6.92009000   -0.00723500
 H                 -2.19268700    7.20200300   -0.46074800
 H                 -3.93837100    7.29551300   -0.66484300
 H                 -3.22748400    7.44303800    0.94839900
 C                 -3.48580300   -2.96025200    6.12674600
 H                 -4.55177600   -2.79325700    6.29860300
 H                 -3.34067300   -4.01867700    5.89467700
 H                 -2.96791000   -2.76362300    7.07227200
 C                  2.18202500    2.18215700    0.55776400
 H                  2.42989300    1.13001700    0.49284600
 H                  2.77882400    2.72111300   -0.17438900
 S                  2.73407200    2.65915000    2.27558900
 C                  4.23294900    1.70336700    2.47491500
 C                  4.61460200    1.35441300    3.77890000
 C                  5.03380400    1.30395300    1.39779000
 C                  5.77466400    0.61659400    3.99686700
 H                  3.99553900    1.64601900    4.62155400
 C                  6.18399200    0.54862600    1.62557700
 H                  4.77059100    1.57416700    0.38285500
 C                  6.56189000    0.20175900    2.92122200
 H                  6.05356700    0.35043100    5.01152600
 H                  6.78685100    0.23593100    0.77900400
 H                  7.45842300   -0.38464700    3.09255100
 C                  1.20336000    5.01699700    0.18753700
 H                  0.58049400    5.89148000    0.42536900
 H                  1.89027500    4.84847600    1.01418100
 C                  1.07012200    5.13105200   -2.05987400
 H                  1.63792000    5.10232000   -2.98972400
 H                  0.38315200    5.98939400   -2.09718700
 O                  1.97989800    5.28204800   -0.97777400
 H                 -0.72065600    4.03150000    0.20311700
 H                 -0.75259000    3.96993300   -2.11040300
 H                  0.17398300    2.20026500    1.30228800
 P                  0.88936800   -0.45287600   -1.08873300
 O                  0.81607500   -1.13680200    0.39257700
 O                  2.45982300   -0.27003100   -1.38400000
 O                  0.59174600   -1.66804500   -2.11771200
 C                  1.81987700   -1.90386800    1.00037500
 C                  2.14709500   -3.17131000    0.53931200
 C                  2.45958400   -1.34823700    2.10250500
 C                  3.15628100   -3.88243600    1.18928900
 H                  1.64879100   -3.58743200   -0.32719500
 C                  3.46416800   -2.07026700    2.73610300
 H                  2.17581800   -0.35892200    2.44011000
 C                  3.83487300   -3.34534400    2.28698200
 H                  3.42675500   -4.86630300    0.81916900
 H                  3.97902800   -1.62529900    3.58091700
 C                 -0.53549600   -2.48190800   -2.27691700
 C                 -1.09706600   -3.17860600   -1.21425700
 C                 -1.02284600   -2.63134800   -3.56861200
 C                 -2.17803700   -4.02278000   -1.45919400
 H                 -0.72667700   -3.04628800   -0.20818900
 C                 -2.09712000   -3.48609900   -3.79518100
 H                 -0.56833300   -2.07097000   -4.37594000
 C                 -2.69914900   -4.19036000   -2.74524200
 H                 -2.63187900   -4.54702300   -0.62418900
 H                 -2.48120900   -3.59486700   -4.80503000
 C                  3.43619200   -1.14388800   -1.88649600
 C                  3.38814600   -1.57663500   -3.20406300
 C                  4.49537700   -1.47465600   -1.05207300
 C                  4.42237600   -2.38076600   -3.68257700
 H                  2.55757900   -1.29572600   -3.83876200
 C                  5.52200300   -2.27034100   -1.55055800
 H                  4.50379800   -1.11965300   -0.02976300
 C                  5.50198700   -2.74245300   -2.86950500
 H                  4.38622600   -2.72540800   -4.71146800
 H                  6.34976700   -2.53115200   -0.89777900
 C                  4.94300200   -4.10013900    2.97674600
 H                  4.67139000   -4.34908700    4.00785600
 H                  5.17934400   -5.03247500    2.45940500
 H                  5.85650000   -3.49913900    3.02352300
 C                 -3.90821300   -5.05844900   -2.98350400
 H                 -3.95642500   -5.88775000   -2.27306400
 H                 -4.82885100   -4.47652100   -2.86347200
 H                 -3.91438400   -5.47459700   -3.99411400
 C                  6.60366500   -3.63464100   -3.38431600
 H                  6.46555500   -4.66594200   -3.04084500
 H                  6.62870800   -3.65439200   -4.47626100
 H                  7.58409100   -3.30643400   -3.02847900

83
IV-2-D3      SCF Done:  E(RM06) =  -3005.88264323
 Rh                -0.70638300   -1.86162300   -0.99602300
 Cl                 0.74771900   -3.85536900   -0.19864600
 P                  0.61527900   -0.34210900   -0.21048900
 O                 -0.03346100    1.14175700   -0.15508900
 O                  2.01888800   -0.09994800   -0.96211300
 O                  1.14700000   -0.59659200    1.31119900
 C                  0.43624900    3.35122900   -0.88425800
 H                 -0.17197400    3.13996500   -1.75654900
 C                  1.01760900    4.59953500   -0.67889500
 H                  0.87314800    5.37817400   -1.42203700
 C                  1.77823700    4.86952300    0.46662500
 C                  1.93030900    3.84909300    1.41158100
 H                  2.50640400    4.03424900    2.31302000
 C                  1.35310400    2.59314300    1.22707300
 H                  1.47262400    1.81355300    1.96828300
 C                  0.61875500    2.35897300    0.07165600
 C                  3.84238500   -1.42316500   -0.07375700
 H                  3.22077600   -2.31057400   -0.12228400
 C                  5.15768100   -1.48115800    0.37707000
 H                  5.56908800   -2.43955700    0.68001400
 C                  5.95897000   -0.33260000    0.44507300
 C                  5.40172200    0.88571800    0.04404500
 H                  6.00075100    1.79030000    0.08332600
 C                  4.08315200    0.96617800   -0.40429300
 H                  3.64454700    1.90934600   -0.70765700
 C                  3.32278400   -0.19149500   -0.45458000
 C                 -0.96600600   -0.68476300    2.52077100
 H                 -1.40122900    0.07794300    1.88637800
 C                 -1.70938500   -1.23512400    3.56683700
 H                 -2.72890600   -0.89592200    3.71453600
 C                 -1.16399400   -2.19289100    4.42464400
 C                  0.16265200   -2.59334800    4.20722200
 H                  0.61086500   -3.33705500    4.85942800
 C                  0.91503800   -2.06723600    3.16353800
 H                  1.93292000   -2.38968000    2.98003800
 C                  0.34026200   -1.11823700    2.32588800
 C                 -2.62576600    1.08765600   -3.45385400
 H                 -2.96608900    1.09111300   -4.49972500
 H                 -3.37449600    1.58771100   -2.84117000
 C                 -0.89800800   -0.51447100   -3.62767200
 C                 -2.29314100   -0.33585900   -2.99970400
 C                 -0.30072700    0.90690500   -3.55897700
 H                  0.41161700    1.02210800   -2.74066100
 H                  0.21045800    1.17470300   -4.48977700
 C                 -2.17980100   -0.46880700   -1.47309300
 H                 -1.89930200    0.48788600   -1.04596800
 O                 -1.39398400    1.81480900   -3.33124900
 C                  7.37681500   -0.41958200    0.95231700
 H                  7.39836900   -0.65355500    2.02207800
 H                  7.93497600   -1.20980100    0.44138900
 H                  7.91500900    0.51988200    0.80816600
 C                 -1.96461400   -2.78370900    5.55782500
 H                 -2.04459500   -3.87113500    5.46102400
 H                 -1.49079800   -2.58340900    6.52418100
 H                 -2.97693800   -2.37532200    5.59093000
 C                  2.43146700    6.21509200    0.65929000
 H                  3.37898400    6.27195600    0.11181600
 H                  1.79745000    7.02521600    0.28938900
 H                  2.65055300    6.40914500    1.71184800
 C                 -3.39222600   -1.01598900   -0.75629100
 H                 -3.15012200   -1.35829200    0.25396900
 H                 -3.85776200   -1.84866600   -1.29099300
 S                 -4.78234100    0.22701100   -0.53169300
 C                 -3.99940400    1.31599100    0.66872900
 C                 -4.14213300    1.05928000    2.03778000
 C                 -3.23190400    2.40931100    0.24975100
 C                 -3.51196200    1.87787000    2.97333000
 H                 -4.73803500    0.21520300    2.36718900
 C                 -2.59756000    3.22073600    1.18939300
 H                 -3.11821200    2.61917900   -0.80646400
 C                 -2.73343900    2.95544100    2.55109700
 H                 -3.62196100    1.66664000    4.03187300
 H                 -1.98684800    4.05136500    0.85313300
 H                 -2.23328600    3.58439600    3.28015400
 H                 -1.00279000   -0.79455600   -4.68267700
 C                 -0.11742300   -1.59696500   -2.90997200
 C                  0.04314900   -2.94552300   -3.58116900
 C                  1.22918900   -2.00371000   -3.39862200
 H                 -0.39724200   -3.06474500   -4.56739800
 H                  0.05718700   -3.84547700   -2.97693200
 H                  1.97218500   -2.31026400   -2.67228100
 H                  1.62887400   -1.48474800   -4.26594000
 H                 -3.00168900   -1.06595100   -3.40158600
 
44
PdI-TS1-D3      SCF Done:  E(RM06) =  -1869.66960597
C                  2.74688700    1.03363800    0.33897700
 C                  3.35013900    0.97384500   -1.40739500
 H                  2.07202300    0.27922300    0.73637100
 H                  3.31128100    1.58346300    1.08799100
 H                  4.26617900    1.49073100   -1.68299700
 H                  3.04962400    0.17896800   -2.08568700
 C                  2.28457100    1.78141900   -0.82676200
 C                  1.36425100    2.67619400   -1.16001300
 H                  1.27774200    3.00706900   -2.19448600
 C                  0.38370000    3.25982100   -0.18408100
 H                  0.61624400    2.92972500    0.83615100
 H                  0.42812300    4.35263300   -0.19619700
 O                 -0.97800100    2.95202300   -0.52520000
 C                 -1.34888300    1.58985800   -0.29133400
 H                 -0.51136000    0.92131300   -0.53406000
 H                 -2.15006000    1.37336600   -0.99971900
 C                 -1.79002000    1.38319000    1.13177000
 H                 -1.17497100    1.88330200    1.87695800
 C                 -2.82992500    0.66218700    1.55841300
 H                 -3.03613900    0.62283600    2.62563600
 C                 -3.78030400   -0.11205900    0.69701500
 H                 -3.40937200   -0.25989000   -0.31539100
 H                 -3.98694700   -1.08925800    1.13832600
 S                 -5.38925300    0.80911100    0.63315900
 C                 -6.54491300   -0.41595900    0.02326400
 C                 -6.15712400   -1.54056200   -0.71531900
 C                 -7.90688100   -0.19925100    0.27902600
 C                 -7.12059200   -2.43650900   -1.17925700
 H                 -5.11330300   -1.72424700   -0.93856500
 C                 -8.86126900   -1.09069100   -0.20272700
 H                 -8.22073400    0.66222200    0.86042300
 C                 -8.47394400   -2.21700900   -0.93038200
 H                 -6.80514300   -3.30683500   -1.74618900
 H                 -9.91133800   -0.90875900    0.00319500
 H                 -9.21897200   -2.91504100   -1.29739700
 Pd                 4.48979400   -0.52971600    0.01893100
 P                  6.01021000   -1.48814400   -1.51672200
 P                  4.68355400   -1.38109100    2.21660400
 H                  6.02895000   -1.13011400   -2.89456800
 H                  7.41132900   -1.35535500   -1.33166100
 H                  6.04082900   -2.88830600   -1.74859300
 H                  4.52358300   -2.76517700    2.48869300
 H                  5.89209900   -1.24261600    2.94833500
 H                  3.84127000   -0.94441200    3.27825100
 
 44
PdII-TS1-D3      SCF Done:  E(RM06) =  -1869.68340254
C                 -0.95126700   -0.13085100    1.97453100
 C                 -2.43064900    0.42951100    1.33788200
 C                 -2.25082400    0.09767700    2.75357600
 H                 -0.20359400    0.65274300    1.99822000
 C                 -2.92619800    1.56917200    0.80401300
 H                 -2.68507300   -0.83373400    3.11445500
 H                 -2.29946100    0.90638000    3.48322600
 C                 -2.63814400    2.10127300   -0.56816900
 H                 -3.59049500    2.17139900    1.42750800
 H                 -2.22788400    1.30371900   -1.20450600
 H                 -0.53853100   -1.13678800    2.06555700
 H                 -3.54575900    2.48353900   -1.04420100
 O                 -1.73043300    3.22078000   -0.58567300
 C                 -0.45112700    2.87690100   -0.07334600
 H                 -0.14411800    1.89290200   -0.45825300
 H                 -0.49251000    2.77777000    1.02153100
 C                  0.54304000    3.93020900   -0.46712500
 H                  0.13029700    4.82896400   -0.91837000
 C                  1.86043400    3.80979700   -0.28651200
 H                  2.52926400    4.60101100   -0.61251300
 C                  2.48712200    2.59549100    0.33427300
 H                  3.42597000    2.83048800    0.83606000
 H                  1.81417500    2.13564200    1.05575000
 S                  2.84630800    1.35544000   -1.00445300
 C                  3.28737900   -0.13407700   -0.11195500
 C                  4.14733400   -1.03543900   -0.75468100
 C                  2.74494900   -0.47713400    1.13242500
 C                  4.44273100   -2.26407300   -0.16924400
 H                  4.58406500   -0.77776300   -1.71437400
 C                  3.06170500   -1.70052700    1.72025500
 H                  2.06296100    0.18865100    1.64501500
 C                  3.90382900   -2.60294300    1.07235700
 H                  5.10548900   -2.95330800   -0.68272800
 H                  2.63187700   -1.95105800    2.68496200
 H                  4.14038500   -3.55752500    1.53032300
 P                 -3.54374600   -1.85064200   -1.10097000
 P                  0.31344000   -1.92605900   -1.22478000
 Pd                -1.58819700   -1.04386900   -0.03844700
 H                  1.06121600   -1.03931000   -2.03425200
 H                  1.42238800   -2.52451900   -0.58140600
 H                  0.14891600   -2.93029300   -2.21247700
 H                 -4.65191900   -0.97422400   -1.21638500
 H                 -3.58755300   -2.33602300   -2.43375700
 H                 -4.25781000   -2.93335900   -0.52764600
 
 40
PdIV-TS1-D3      SCF Done:  E(RM06) =  -1526.50255448
 C                  1.62619100    1.68460300   -0.35505700
 C                  2.73661500    1.03277300    0.40166100
 C                  0.69403400    0.82431100   -1.59964100
 C                  0.21424300   -0.61168400   -1.46557200
 C                  3.26584100    1.46810300    1.72860600
 H                  3.50689500    0.72748100    2.48446400
 H                  2.89176400    2.40498800    2.13226700
 C                  4.14513200    1.51622500    0.48271600
 H                  4.95486000    0.79599300    0.42158800
 H                  4.37321600    2.48448600    0.04442600
 S                 -2.72417300   -0.63646100   -1.62887600
 C                 -3.83131300   -0.36499400   -0.24693500
 C                 -4.89536900   -1.24382800   -0.00217800
 C                 -3.64921300    0.73826700    0.60288800
 C                 -5.76820500   -1.01724700    1.06237200
 H                 -5.03777200   -2.10563900   -0.64569300
 C                 -4.51334000    0.94796200    1.67542100
 H                 -2.82837600    1.42370200    0.41801000
 C                 -5.57897700    0.07586000    1.90740600
 H                 -6.59134900   -1.70380700    1.23552500
 H                 -4.35982500    1.80353500    2.32635200
 H                 -6.25501100    0.24729900    2.73899200
 C                 -0.37781200    1.92968500   -1.61966100
 H                  0.01713200    2.81567500   -2.13992900
 H                 -1.29183900    1.60499900   -2.11078500
 C                  0.49274600    2.23371500    0.50807400
 H                  0.32158400    1.60711200    1.38796500
 H                  0.72196700    3.25146900    0.84681400
 O                 -0.70807800    2.25208600   -0.27345100
 H                  1.32946800    0.90422100   -2.48168600
 H                  2.04946300    2.45541300   -1.00198600
 H                  0.30325500   -1.15536100   -2.40545700
 P                  3.43577100   -2.04257900    0.98524700
 Pd                 2.01941800   -0.75718000   -0.17112500
 H                  4.40738800   -1.45753000    1.83367100
 H                  4.26928800   -2.89767200    0.23546600
 H                  2.88929700   -2.98093300    1.88520700
 C                 -1.00414200   -0.92799600   -0.68785900
 H                 -1.07744800   -1.98084800   -0.42678100
 H                 -1.11094500   -0.32346800    0.21076700
 
44
PdV-TS1-D3      SCF Done:  E(RM06) =  -1869.63119092
C                  1.94688200    2.00119500    0.51453700
 C                  1.33483000    0.94494700    1.32770500
 C                  1.16210300    1.37815500   -1.57549000
 C                  0.03811500    1.05754500    2.05624500
 H                 -0.63070400    0.20490100    2.03631700
 H                 -0.47357900    2.01599800    2.06294600
 C                  1.33010500    0.90614800    2.83938600
 H                  1.47778800   -0.01519900    3.39432100
 H                  1.73349500    1.78240200    3.34086600
 C                  0.74358200    2.83406700   -1.70818500
 H                  1.59883700    3.42515200   -2.07301200
 H                 -0.06173100    2.90004600   -2.44863700
 C                  1.29860100    3.35366200    0.45495600
 H                  0.82538800    3.66219200    1.39400500
 H                  2.05394300    4.11020400    0.19435900
 O                  0.23756200    3.40521000   -0.51953900
 H                  2.04136400    1.16963900   -2.18310900
 H                  3.03424500    2.04300800    0.56926700
 P                  2.48508800   -1.93169100    1.66087300
 H                  3.48561700   -1.52108500    2.57174000
 H                  1.50409500   -2.31933100    2.59834600
 H                  2.99369900   -3.20452000    1.32510300
 Pd                 1.84715300   -0.53771400   -0.01750400
 C                  0.22421200    0.29898700   -1.50695000
 C                 -1.17648300    0.54910200   -1.03865200
 H                 -1.87096200    0.84912400   -1.83394600
 C                 -3.60571700   -0.67526100   -0.13497000
 C                 -4.10688300    0.62300800    0.03598000
 C                 -4.49937800   -1.75712900   -0.10224000
 C                 -5.47381600    0.82898100    0.22248400
 H                 -3.43813000    1.47524700    0.03251300
 C                 -5.85981300   -1.54386100    0.10302300
 H                 -4.12937200   -2.76806600   -0.24487700
 C                 -6.35693500   -0.24895300    0.26126800
 H                 -5.84539200    1.84164000    0.34670700
 H                 -6.53523500   -2.39361100    0.12685400
 H                 -7.41878200   -0.08350300    0.41130400
 H                 -1.18995500    1.32137000   -0.27129400
 H                  0.32488600   -0.45778300   -2.28298400
 P                  2.96175100   -1.84968500   -1.81076600
 H                  4.24555100   -1.52391900   -2.31305900
 H                  3.19031300   -3.22926200   -1.60428600
 H                  2.29951000   -1.94606900   -3.05611100
 S                 -1.86146500   -1.02676900   -0.33612700
 
104
NiI-TS1-D3      SCF Done:  E(RM06) =  -4635.64215328
C                 -0.14820100   -2.02404900   -0.02834000
 C                 -0.90561400   -2.08145800   -1.67953100
 H                  0.63104700   -1.33057600    0.28217100
 H                 -0.73132400   -2.46673100    0.77762600
 H                 -1.85266200   -2.59930600   -1.81741600
 H                 -0.65663100   -1.34069700   -2.44412400
 C                  0.19032800   -2.89509500   -1.15579500
 C                  1.06920900   -3.83019300   -1.48996300
 H                  1.08860200   -4.22274900   -2.50554000
 C                  2.09400600   -4.35891400   -0.52658100
 H                  1.82073600   -4.08727800    0.50011700
 H                  2.14616500   -5.44972700   -0.57669000
 O                  3.42993200   -3.92171300   -0.83005300
 C                  3.66881100   -2.53209600   -0.57595900
 H                  2.80624900   -1.93282000   -0.89253000
 H                  4.50504100   -2.25679000   -1.21964900
 C                  3.97037000   -2.27807000    0.87514600
 H                  3.28571800   -2.75048800    1.57610700
 C                  4.96150400   -1.53767600    1.37811500
 H                  5.05495600   -1.45463900    2.45871300
 C                  5.98586500   -0.78394900    0.58950200
 H                  5.74526500   -0.73758400   -0.46890700
 H                  6.08560200    0.23536400    0.96708100
 S                  7.63229300   -1.60660700    0.80351400
 C                  8.77265000   -0.37199000    0.18499800
 C                  8.40017900    0.64027900   -0.70871400
 C                 10.10907200   -0.46103900    0.60117000
 C                  9.35168200    1.55210700   -1.16623700
 H                  7.37875000    0.72341400   -1.05976400
 C                 11.05371400    0.44433000    0.12614200
 H                 10.40941800   -1.23354400    1.30235600
 C                 10.68019100    1.45931300   -0.75617700
 H                  9.04709100    2.33453600   -1.85428300
 H                 12.08389700    0.36171500    0.45784400
 H                 11.41645800    2.16916000   -1.11814600
 P                 -3.67699900   -0.72615000   -0.07142100
 P                 -0.53070900    1.44310800   -0.15693800
 Ni                -1.54035600   -0.48006600   -0.47420700
 C                 -3.85796500   -1.77792000    1.44336100
 C                 -4.33835500   -1.30599500    2.66998000
 C                 -3.36966500   -3.09354800    1.37351100
 C                 -4.32905300   -2.12759500    3.79920100
 H                 -4.72290300   -0.29645300    2.75492900
 C                 -3.37291700   -3.91550500    2.49615100
 H                 -2.98989200   -3.47719600    0.43184800
 C                 -3.84848000   -3.43263400    3.71796600
 H                 -4.70404200   -1.74316600    4.74273800
 H                 -2.99962700   -4.93205200    2.41951800
 H                 -3.84415900   -4.07013500    4.59627500
 C                 -4.79556700    0.71462400    0.27499600
 C                 -6.05798200    0.88294100   -0.30782500
 C                 -4.30047300    1.73117000    1.10636000
 C                 -6.80383500    2.03783100   -0.06428400
 H                 -6.46526400    0.11957600   -0.96056300
 C                 -5.05187200    2.87410600    1.36415900
 H                 -3.31402300    1.63340800    1.54335300
 C                 -6.30679300    3.03428300    0.77402000
 H                 -7.77684200    2.15511300   -0.53158000
 H                 -4.64862400    3.64551800    2.01257000
 H                 -6.88826200    3.93145100    0.96121100
 C                 -4.63970700   -1.66641300   -1.33933600
 C                 -4.28157300   -1.46875900   -2.67961800
 C                 -5.68958300   -2.54473000   -1.04120200
 C                 -4.96595400   -2.12295000   -3.70291500
 H                 -3.45685500   -0.80287900   -2.91562300
 C                 -6.36594800   -3.20918300   -2.06337800
 H                 -5.98182600   -2.71037800   -0.00986600
 C                 -6.00826500   -2.99759200   -3.39584500
 H                 -4.67921600   -1.95741800   -4.73666900
 H                 -7.17634100   -3.88914900   -1.81957200
 H                 -6.53685600   -3.51521900   -4.18997900
 C                 -0.73406300    2.06141600    1.57635600
 C                 -0.78551500    1.08776900    2.58530700
 C                 -0.90818400    3.40523100    1.92458800
 C                 -0.99734300    1.44941000    3.91284700
 H                 -0.69088900    0.03957500    2.31775100
 C                 -1.13291200    3.76695500    3.25402400
 H                 -0.88395900    4.17413800    1.16051500
 C                 -1.17674400    2.79245500    4.25026700
 H                 -1.04061000    0.68292800    4.68022300
 H                 -1.27643500    4.81239300    3.50912100
 H                 -1.35662900    3.07577500    5.28241800
 C                  1.30835400    1.51718800   -0.39285700
 C                  1.82017000    0.88184700   -1.53357900
 C                  2.19785000    2.15809100    0.47801300
 C                  3.18227300    0.92214400   -1.82065100
 H                  1.14287700    0.35447800   -2.19954500
 C                  3.56518100    2.18493000    0.19912900
 H                  1.82646500    2.64647400    1.37222600
 C                  4.05845800    1.57948600   -0.95549500
 H                  3.56150900    0.43156300   -2.71151000
 H                  4.24408400    2.68562400    0.88249600
 H                  5.12055100    1.61006200   -1.17358600
 C                 -1.08311800    2.87397900   -1.19666000
 C                 -2.39854200    2.84857700   -1.67950400
 C                 -0.26626200    3.96651400   -1.51857700
 C                 -2.89500400    3.89903800   -2.44895000
 H                 -3.03112200    2.00002800   -1.44725700
 C                 -0.76008000    5.01325000   -2.29649500
 H                  0.75807900    4.00372900   -1.16441800
 C                 -2.07607500    4.98452800   -2.75974800
 H                 -3.91890600    3.86512400   -2.80768000
 H                 -0.11611700    5.85275300   -2.53975600
 H                 -2.45843400    5.80135200   -3.36373900
 
104
NiII-TS1-D3      SCF Done:  E(RM06) =  -4635.65986704
C                  0.54680200    1.40061700   -2.87735700
 C                  1.59497900    1.10622700   -1.84613100
 H                  0.65598000    2.32815000   -3.43380000
 H                  1.26727000    1.44950800   -0.85684400
 H                  1.77425300    0.03378700   -1.75181600
 O                  2.86669200    1.69611600   -2.14169300
 C                  2.89765600    3.12709100   -2.08912700
 H                  2.41609700    3.54876900   -2.97936200
 H                  3.95976100    3.37884400   -2.15540800
 C                  2.26720100    3.72400300   -0.85043300
 H                  1.32607100    4.24562200   -0.98539500
 C                  2.74925800    3.59925400    0.38751700
 H                  2.18030500    4.02436500    1.21131300
 C                  4.01107000    2.88246600    0.74441100
 H                  4.66384400    2.76787100   -0.11898400
 H                  4.56094400    3.40838600    1.52688200
 S                  3.66166800    1.15173900    1.36042000
 C                  5.14552100    0.32179800    0.78968700
 C                  5.38432200    0.17464400   -0.58222200
 C                  6.02549200   -0.24512300    1.71384200
 C                  6.50566600   -0.52579000   -1.01606400
 H                  4.67455500    0.58468600   -1.29305800
 C                  7.13341700   -0.96789700    1.27081700
 H                  5.83842700   -0.12288900    2.77512900
 C                  7.37840000   -1.10604100   -0.09380600
 H                  6.68600200   -0.63908900   -2.08064300
 H                  7.80972000   -1.41284500    1.99405000
 H                  8.24394900   -1.66327900   -0.43780300
 P                 -0.74929900   -2.13635400   -0.24258200
 P                 -1.88152400    1.45630000    0.05271800
 Ni                -1.19833700   -0.19274500   -1.17793100
 C                  1.05927700   -2.39779000    0.00509000
 C                  1.65629600   -2.34967100    1.26969200
 C                  1.88317700   -2.52614900   -1.12373200
 C                  3.03964000   -2.46122600    1.40171400
 H                  1.04344800   -2.22314700    2.15424900
 C                  3.26104200   -2.65083900   -0.98672000
 H                  1.43985100   -2.53366900   -2.11470500
 C                  3.84489100   -2.62405200    0.27906200
 H                  3.49050700   -2.41114100    2.38780300
 H                  3.88479200   -2.74919800   -1.86922400
 H                  4.92127600   -2.69315200    0.38416300
 C                 -1.45980200   -2.67867800    1.38373800
 C                 -1.14681700   -3.92747200    1.93986100
 C                 -2.35438600   -1.84770600    2.05721800
 C                 -1.70511900   -4.32093100    3.15077500
 H                 -0.46257700   -4.59221300    1.42329400
 C                 -2.91639300   -2.23957800    3.27186400
 H                 -2.60766000   -0.88642000    1.63728300
 C                 -2.59072600   -3.47497000    3.82224000
 H                 -1.45261200   -5.28927700    3.57187600
 H                 -3.60093000   -1.57150300    3.78427800
 H                 -3.02436000   -3.78298800    4.76864200
 C                 -1.26750500   -3.60167400   -1.26280700
 C                 -2.57238800   -3.57240800   -1.77508500
 C                 -0.47412100   -4.72452400   -1.52295600
 C                 -3.07193900   -4.63264700   -2.52470800
 H                 -3.20552400   -2.71255600   -1.57559300
 C                 -0.97036700   -5.78291700   -2.28354300
 H                  0.53564100   -4.77900200   -1.13321600
 C                 -2.26840500   -5.74174400   -2.78673900
 H                 -4.08661400   -4.59119400   -2.90848100
 H                 -0.33911700   -6.64477200   -2.47771800
 H                 -2.65231200   -6.56726200   -3.37756200
 C                 -1.30302400    1.33143000    1.80963900
 C                 -0.00055700    0.85522900    2.00746300
 C                 -2.08857800    1.63591200    2.92624500
 C                  0.51147900    0.69947800    3.29179400
 H                  0.60979700    0.58392900    1.15310600
 C                 -1.58283300    1.45894400    4.21380000
 H                 -3.10396500    1.99349800    2.79642800
 C                 -0.28268000    0.99372700    4.39965100
 H                  1.52617800    0.33922100    3.41976400
 H                 -2.20819000    1.68441400    5.07234900
 H                  0.10814800    0.85484900    5.40271400
 C                 -1.46639300    3.22148800   -0.33350400
 C                 -1.63288700    3.65275800   -1.65599400
 C                 -1.01261500    4.13928000    0.62160400
 C                 -1.37172000    4.97359900   -2.01070900
 H                 -1.96516500    2.94672000   -2.40730100
 C                 -0.74890000    5.46153000    0.26562700
 H                 -0.86369200    3.82378600    1.64751900
 C                 -0.92911300    5.88330400   -1.05046900
 H                 -1.50824000    5.29150400   -3.03977100
 H                 -0.39790000    6.16089000    1.01816400
 H                 -0.71927400    6.91145500   -1.32772600
 C                 -3.72469200    1.55769200    0.21609800
 C                 -4.46201200    0.39422200   -0.03886700
 C                 -4.41020300    2.72536400    0.57406400
 C                 -5.84891800    0.38823200    0.08427800
 H                 -3.93323900   -0.50352300   -0.34417700
 C                 -5.79921000    2.72236700    0.68776500
 H                 -3.85927800    3.64216000    0.75390600
 C                 -6.52105600    1.55375700    0.44927400
 H                 -6.40415300   -0.52362000   -0.11216600
 H                 -6.31843200    3.63567000    0.96162300
 H                 -7.60277100    1.55390700    0.53923900
 C                 -1.24965000   -0.62780400   -3.31366800
 C                 -1.58767000    0.63560700   -4.11901100
 C                 -0.61400300    0.74069000   -3.02359500
 H                 -1.22384000    0.72654800   -5.13952000
 H                 -2.60071900    1.00042800   -3.96385400
 H                 -2.11113400   -1.01858000   -2.75468900
 H                 -0.63496700   -1.40519900   -3.75359600
 
70
NiIV-TS1-D3       SCF Done:  E(RM06) =  -3599.68247573
C                  0.71257100   -2.99533200   -0.18734400
 C                 -0.67808400   -2.49312800    0.16836200
 C                  1.46737600   -2.40446600   -1.49535100
 C                  1.38987300   -0.88468600   -1.78283800
 C                 -1.36675200   -2.97888700    1.40479800
 H                 -1.95981000   -2.29422100    1.99775700
 H                 -0.85309400   -3.73836900    1.98826200
 C                 -1.89526900   -3.36523700    0.03470000
 H                 -2.82585800   -2.90589900   -0.27915100
 H                 -1.76016000   -4.38660900   -0.31219900
 S                  4.14402600    0.18063800   -1.85215700
 C                  5.07844500    0.69582400   -0.41373500
 C                  5.76811100    1.91599200   -0.40942300
 C                  5.13963100   -0.12533900    0.72430200
 C                  6.51426200    2.30220800    0.70448800
 H                  5.71844600    2.56301000   -1.27901000
 C                  5.87063100    0.27565800    1.84039400
 H                  4.61191100   -1.07402800    0.72572300
 C                  6.56514500    1.48720200    1.83490500
 H                  7.04812000    3.24761100    0.68998700
 H                  5.90731900   -0.36778500    2.71450300
 H                  7.14042600    1.79196200    2.70335000
 C                  2.85209300   -2.97912700   -1.15363100
 H                  2.88071400   -4.05595200   -1.37954300
 H                  3.66907500   -2.48418800   -1.67311600
 C                  1.76348100   -2.76810100    0.90279700
 H                  1.61766000   -1.79809700    1.39303600
 H                  1.73992800   -3.54864900    1.66994900
 O                  3.04537000   -2.77640700    0.25570600
 H                  1.04863300   -2.92400600   -2.35947600
 H                  0.63409900   -4.06967700   -0.39380700
 H                  1.31837700   -0.69725700   -2.85680100
 C                  2.31960200    0.04736100   -1.09953700
 H                  1.98935500    1.08231500   -1.15911800
 H                  2.49915100   -0.20571800   -0.05721900
 Ni                -0.32138800   -0.89227000   -0.70209500
 P                 -1.92214300    0.35308400    0.02098900
 C                 -1.38906700    2.11023500   -0.14186900
 C                 -2.45873400    0.19416500    1.76242100
 C                 -3.42846600    0.26275200   -1.02120400
 C                 -0.61511000    2.45232800   -1.25946000
 C                 -1.75212800    3.10374300    0.77472900
 C                 -3.75227100   -0.18268300    2.13574100
 C                 -1.47611600    0.35911100    2.75068100
 C                 -3.51269200   -0.72048600   -2.01308500
 C                 -4.47267600    1.18564400   -0.87057000
 C                 -0.20919000    3.76978600   -1.45588100
 H                 -0.32413800    1.68137400   -1.96610700
 C                 -1.34151400    4.42135000    0.57484700
 H                 -2.34920900    2.85627800    1.64461800
 C                 -4.06259400   -0.37651800    3.48270100
 H                 -4.51952700   -0.33234600    1.38541700
 C                 -1.79144800    0.17071200    4.09177800
 H                 -0.46317700    0.62867000    2.46810500
 C                 -4.63631000   -0.79060400   -2.83625900
 H                 -2.69410900   -1.41969400   -2.14597500
 C                 -5.59330400    1.11107600   -1.69274700
 H                 -4.40832800    1.96312200   -0.11672700
 C                 -0.57021300    4.75627000   -0.53749300
 H                  0.39349900    4.02323600   -2.32180300
 H                 -1.62521000    5.18574000    1.29099400
 C                 -3.08708900   -0.19846600    4.46092700
 H                 -5.06921200   -0.66876000    3.76328000
 H                 -1.02548600    0.30375000    4.84864700
 C                 -5.67747800    0.12160700   -2.67460200
 H                 -4.69379200   -1.55456900   -3.60458800
 H                 -6.39888800    1.82776600   -1.57103900
 H                 -0.24943300    5.78205400   -0.68725300
 H                 -3.33108300   -0.35108300    5.50711600
 H                 -6.55086800    0.06857900   -3.31639800
 
 70
NiV-TS1-D3       SCF Done:  E(RM06) =  -4635.60241504
 C                  0.22911900    3.42447300   -0.70497200
 C                  0.23543100    2.59469000    0.49253600
 C                 -1.23925800    1.97788900   -2.05726200
 C                 -1.94504200    1.06245300   -1.29287800
 C                 -0.81585500    2.66534900    1.56872200
 H                 -1.20048600    1.74862700    2.00599000
 H                 -1.56370600    3.45067900    1.50028700
 C                  0.62776700    3.01579900    1.89166600
 H                  1.15535400    2.32943100    2.54749000
 H                  0.89101500    4.06031500    2.03542700
 C                 -3.11678200    1.40382200   -0.46096800
 H                 -3.21074200    0.76896100    0.41820900
 H                 -3.11057000    2.44936400   -0.16653700
 S                 -4.75612600    1.09600100   -1.39902200
 C                 -5.91285300    0.83034100   -0.06296300
 C                 -6.91099600   -0.14519500   -0.20512800
 C                 -5.83958400    1.55523700    1.13562500
 C                 -7.81830400   -0.38284800    0.82471700
 H                 -6.96738500   -0.72805200   -1.11888600
 C                 -6.73571900    1.29527100    2.17118100
 H                 -5.08448200    2.32236300    1.26221200
 C                 -7.73095800    0.32937400    2.02225100
 H                 -8.58597200   -1.13979600    0.69586800
 H                 -6.65929600    1.85987500    3.09545800
 H                 -8.43079800    0.13427400    2.82825000
 C                 -1.79174800    3.32042800   -2.47774500
 H                 -1.12832100    3.76409100   -3.23714800
 H                 -2.78005300    3.17961700   -2.93174300
 C                 -0.69320800    4.58057700   -0.84122400
 H                 -0.96877200    5.07837800    0.09853900
 H                 -0.24077500    5.33835700   -1.49920100
 O                 -1.99853300    4.23210500   -1.41292800
 H                 -0.47194900    1.57828300   -2.71573900
 H                  1.20266700    3.55978400   -1.16832500
 H                 -1.77458100    0.00731300   -1.45797500
 P                 -0.11878000   -1.65924600   -0.16862400
 P                  2.51155500    0.77271700    0.19179300
 Ni                 0.31483000    0.76974400   -0.05690400
 C                  3.28038000   -0.41087100   -0.99400800
 C                  4.43965800   -1.14657000   -0.72593300
 C                  2.65195800   -0.55533000   -2.23661800
 C                  4.95592800   -2.01326500   -1.68695900
 H                  4.93038600   -1.07180800    0.23614300
 C                  3.16877900   -1.42168200   -3.19723000
 H                  1.74892500    0.00750300   -2.44321000
 C                  4.32185800   -2.15548600   -2.92172600
 H                  5.84903700   -2.58806000   -1.46429600
 H                  2.66258900   -1.53265200   -4.15005600
 H                  4.72175300   -2.83956200   -3.66307600
 C                  3.41597100    2.33645000   -0.17963000
 C                  3.66851600    3.27695600    0.82800200
 C                  3.76320900    2.65058200   -1.50062800
 C                  4.24891000    4.50464500    0.51908000
 H                  3.41344900    3.05751500    1.85644500
 C                  4.34397000    3.87947500   -1.80639600
 H                  3.57883100    1.94253600   -2.29985100
 C                  4.58451600    4.81266800   -0.79890300
 H                  4.43647500    5.22182100    1.31177500
 H                  4.60614200    4.10633400   -2.83477700
 H                  5.03454000    5.77074300   -1.03806700
 C                  3.10611600    0.28927400    1.86023400
 C                  4.43835600    0.45019700    2.26900700
 C                  2.18408700   -0.27158800    2.74920700
 C                  4.83588000    0.03822800    3.53848000
 H                  5.16289400    0.90553100    1.60379300
 C                  2.58277000   -0.68526800    4.01825200
 H                  1.15153600   -0.37867000    2.44126100
 C                  3.91026900   -0.53292600    4.41359500
 H                  5.86887400    0.16561100    3.84539000
 H                  1.85665800   -1.12384000    4.69437300
 H                  4.22362100   -0.85230100    5.40224400
 C                  0.92789900   -2.86606300    0.76046600
 C                  2.10274500   -3.33044400    0.15051500
 C                  0.64554700   -3.27062700    2.07106700
 C                  2.97571500   -4.16811400    0.83839300
 H                  2.33553700   -3.04595400   -0.86791700
 C                  1.52215700   -4.10985100    2.75774600
 H                 -0.25902400   -2.94034000    2.56657100
 C                  2.69229700   -4.55733400    2.14772900
 H                  3.88041000   -4.51317100    0.34837900
 H                  1.28611900   -4.41236500    3.77306700
 H                  3.37586500   -5.20642100    2.68537000
 C                 -0.38744800   -2.53282700   -1.76879800
 C                 -0.52210500   -3.92756800   -1.83626000
 C                 -0.45873700   -1.78824200   -2.95170900
 C                 -0.72655300   -4.55844700   -3.06055300
 H                 -0.46540300   -4.52292200   -0.93194000
 C                 -0.66869500   -2.41995700   -4.17672300
 H                 -0.34187100   -0.71262500   -2.92523500
 C                 -0.80124200   -3.80581100   -4.23387000
 H                 -0.82938200   -5.63817200   -3.09832800
 H                 -0.72056700   -1.82735300   -5.08421500
 H                 -0.95967500   -4.29923300   -5.18735900
 C                 -1.75144100   -1.73803200    0.68900100
 C                 -2.88185700   -2.35798400    0.14783000
 C                 -1.87427500   -1.04830400    1.90482800
 C                 -4.10646100   -2.29414600    0.81346100
 H                 -2.82136500   -2.87602700   -0.80169700
 C                 -3.09331800   -0.99875400    2.57522300
 H                 -1.01590200   -0.53183300    2.31976000
 C                 -4.21646400   -1.61820900    2.02632400
 H                 -4.98042000   -2.76058200    0.37169200
 H                 -3.17163100   -0.45440600    3.51062600
 H                 -5.17555700   -1.55352500    2.52818400
 
129
VI-TS2-a   SCF Done:  E(RM06) =  -4385.37626942
 Rh                -0.26929100   -1.54541800    0.74866600
 Cl                -0.67078700   -2.77919000   -1.50462000
 P                  1.69066000   -0.40803500   -0.49082600
 O                  2.90075300    0.02405800    0.53965900
 O                  1.30508600    0.99962500   -1.22595700
 O                  2.48330300   -1.07385200   -1.76698800
 C                  3.99538300    2.11826100    0.92633000
 H                  3.12773500    2.43892700    1.49182300
 C                  5.10605000    2.94592100    0.78631100
 H                  5.09568800    3.92586900    1.25458600
 C                  6.23058200    2.53911700    0.05602100
 C                  6.20729200    1.26855200   -0.52847300
 H                  7.06583600    0.92501800   -1.09771700
 C                  5.10542500    0.42376800   -0.39483600
 H                  5.11121400   -0.56296100   -0.84193900
 C                  4.00196900    0.86118200    0.32848800
 C                  1.04057700    1.02514100   -3.63022400
 H                  0.34316300    0.19971600   -3.56014400
 C                  1.33078900    1.61168000   -4.85807000
 H                  0.84992800    1.22466100   -5.75200800
 C                  2.21916100    2.69108600   -4.96240300
 C                  2.80801200    3.16748600   -3.78793900
 H                  3.49531100    4.00696800   -3.83370900
 C                  2.53343600    2.58713600   -2.54860700
 H                  2.99542500    2.96509900   -1.64451300
 C                  1.65268000    1.51588200   -2.48011800
 C                  3.47537700   -3.14360100   -0.92073400
 H                  3.41243600   -2.82353300    0.11238900
 C                  4.02066600   -4.39472400   -1.22108600
 H                  4.38562900   -5.01152800   -0.40510600
 C                  4.11215200   -4.86265900   -2.53330300
 C                  3.62951300   -4.03286900   -3.55573100
 H                  3.68312100   -4.36683500   -4.58806900
 C                  3.07660700   -2.78880400   -3.27806900
 H                  2.70092900   -2.15405700   -4.07253400
 C                  2.99811800   -2.35009600   -1.95675800
 C                  0.48611200   -3.65980500    1.54920000
 C                 -0.91212600   -3.93412200    1.97305700
 C                  0.82295100   -1.90495500    2.85352100
 C                  0.24044300   -0.61988000    2.61838600
 C                 -1.31161300   -4.95211200    2.74336500
 H                 -2.34994600   -5.04796900    3.04968000
 H                 -0.63243900   -5.73296400    3.07261300
 C                 -1.76928800   -2.78851100    1.51142800
 H                 -2.39930600   -3.04321700    0.66221300
 H                 -2.37976200   -2.36210000    2.30773300
 C                  2.52682200    3.30868800   -6.30412200
 H                  3.13872400    4.20726600   -6.20012300
 H                  3.07151300    2.61005300   -6.94821800
 H                  1.61177100    3.58527300   -6.83675500
 C                  4.71747700   -6.20751100   -2.85193000
 H                  4.93757400   -6.77207000   -1.94325600
 H                  4.04563400   -6.81318700   -3.46788500
 H                  5.65363900   -6.10171700   -3.41079300
 C                  7.43763900    3.43551300   -0.06764600
 H                  8.08965500    3.11864800   -0.88457000
 H                  7.14928600    4.47460600   -0.24897900
 H                  8.03472600    3.42442200    0.85112000
 C                 -0.87514200   -0.15224700    3.51765900
 H                 -1.38174100    0.72166400    3.11820800
 H                 -1.61846400   -0.92789400    3.70012900
 S                 -0.28970900    0.27701000    5.23631000
 C                  0.65415900    1.78496500    4.97343000
 C                  2.01104100    1.81161100    5.31265900
 C                  0.03925800    2.94979400    4.49830000
 C                  2.74346800    2.99171900    5.17966100
 H                  2.49374900    0.91160100    5.67744700
 C                  0.78001300    4.11961600    4.34771700
 H                 -1.01719000    2.94520500    4.25356600
 C                  2.13245600    4.14571400    4.69257300
 H                  3.79480000    3.00245500    5.44863400
 H                  0.29541100    5.01556800    3.97328700
 H                  2.70406900    5.06172200    4.58491400
 C                  2.31559000   -2.10592700    2.93639700
 H                  2.86315900   -1.29061900    2.46956500
 H                  2.57167800   -2.13229100    4.00693600
 C                  1.66837000   -4.25356600    2.29231100
 H                  1.39050200   -4.54820800    3.31291000
 H                  2.04450100   -5.13674200    1.77101200
 O                  2.74453300   -3.32343400    2.32489900
 H                  0.63693700   -3.74094000    0.47451900
 H                  0.93288800    0.17513400    2.35562800
 P                 -1.72684400    0.14373000    0.11246000
 O                 -1.84994900    0.49991400   -1.47258200
 O                 -1.24758600    1.56066900    0.75971200
 O                 -3.28281400    0.17427900    0.63608400
 C                 -2.92887900    0.62978800   -2.34889900
 C                 -3.91401100    1.59407500   -2.16940600
 C                 -2.95023200   -0.20896000   -3.46052800
 C                 -4.93239300    1.70718500   -3.11648600
 H                 -3.89397000    2.24904000   -1.30785200
 C                 -3.97028900   -0.07599800   -4.39748400
 H                 -2.17837400   -0.96155500   -3.56949800
 C                 -4.98047200    0.88283900   -4.24455100
 H                 -5.70261800    2.45835400   -2.96830400
 H                 -3.98152700   -0.73509900   -5.26080900
 C                 -4.31030900   -0.76554700    0.65947600
 C                 -4.51815700   -1.69770200   -0.34974800
 C                 -5.18126300   -0.69402300    1.74494500
 C                 -5.60341200   -2.56979800   -0.25697800
 H                 -3.84645000   -1.76193600   -1.19640500
 C                 -6.26150500   -1.56730200    1.81654200
 H                 -5.00496400    0.03947100    2.52389200
 C                 -6.49455500   -2.52314400    0.81858100
 H                 -5.75251900   -3.29918900   -1.04727600
 H                 -6.93317300   -1.50450400    2.66794800
 C                 -1.75118500    2.84009200    0.49085900
 C                 -2.82629100    3.33365000    1.22209100
 C                 -1.10910300    3.63100500   -0.45569200
 C                 -3.26306000    4.63776400    0.99126700
 H                 -3.31200000    2.70954700    1.96214900
 C                 -1.55967400    4.93066400   -0.67351600
 H                 -0.26593000    3.23074500   -1.00468500
 C                 -2.64368700    5.45687100    0.04035700
 H                 -4.10005900    5.02239600    1.56636100
 H                 -1.05508200    5.54586400   -1.41261500
 C                 -6.06880400    1.03151200   -5.27867200
 H                 -5.70603200    1.57170900   -6.16040600
 H                 -6.42829800    0.05871200   -5.62528200
 H                 -6.92324100    1.58621900   -4.88462100
 C                 -7.68117100   -3.45152700    0.89743100
 H                 -7.58667900   -4.28140900    0.19379000
 H                 -7.79625300   -3.87126100    1.90084600
 H                 -8.61301500   -2.92550400    0.66163600
 C                 -3.14078300    6.85611000   -0.22528900
 H                 -2.31863100    7.53567300   -0.46367800
 H                 -3.83057800    6.87433000   -1.07669100
 H                 -3.67731000    7.26159100    0.63566600
 H                  0.25878300   -2.51584000    3.55136300 
 
83
VI-TS3-a   SCF Done:  E(RM06) =  -3005.84234063
Rh                -1.21686200   -0.35895400    0.51996100
 Cl                -0.85664900    0.92571600    2.64944300
 P                  0.91371900   -0.12409400    0.07945000
 O                  1.28711400   -0.80643200   -1.34922700
 O                  1.96886500   -0.77622300    1.10385000
 O                  1.51807200    1.37561700    0.01644500
 C                  2.87932400   -2.52058100   -1.86689300
 H                  2.17193400   -3.25123100   -1.49087000
 C                  4.10513700   -2.91349800   -2.39674200
 H                  4.34913400   -3.97105200   -2.43208900
 C                  5.02451600   -1.97333800   -2.88154800
 C                  4.67608300   -0.62059100   -2.81498100
 H                  5.36931000    0.13061900   -3.18068200
 C                  3.45159300   -0.20735300   -2.28973700
 H                  3.20096600    0.84532500   -2.25095600
 C                  2.56458700   -1.16705300   -1.82041000
 C                  4.34967700   -0.66000900    1.38895900
 H                  4.46453500   -1.35838800    0.56884500
 C                  5.45935800   -0.19004500    2.09203900
 H                  6.44822100   -0.53170800    1.80163500
 C                  5.32181200    0.70508300    3.15717600
 C                  4.02821200    1.11308900    3.50942400
 H                  3.89011200    1.80026100    4.33913900
 C                  2.90780300    0.65254300    2.82384000
 H                  1.90873700    0.96216700    3.10677300
 C                  3.08601900   -0.22640500    1.76230000
 C                  0.78305800    2.54171100   -1.99330700
 H                  0.87217800    1.63974600   -2.58670200
 C                  0.40462400    3.74333300   -2.59298100
 H                  0.19346700    3.75339000   -3.65791800
 C                  0.29707900    4.92578600   -1.85572100
 C                  0.58803400    4.87368100   -0.48574200
 H                  0.51798300    5.77741700    0.11221200
 C                  0.96522300    3.68560700    0.13082400
 H                  1.19018100    3.64961500    1.19009300
 C                  1.05230100    2.52537100   -0.63030900
 C                 -4.01919300   -2.84059900   -1.41061600
 H                 -4.55048600   -1.92369200   -1.12671400
 H                 -4.17079300   -3.01380100   -2.47958000
 C                 -2.65886800   -3.22473400    0.47363700
 C                 -1.28982900   -3.38773700    1.08386300
 C                 -2.54635100   -2.80597000   -1.00993200
 C                 -3.65649900   -4.36945900    0.35552700
 H                 -3.17774100   -5.31093100    0.06242100
 H                 -4.22670800   -4.53832000    1.27235000
 C                 -1.67446100   -1.59888200   -1.30600600
 H                 -0.65936600   -1.86808100   -1.56698400
 C                 -0.59004400   -4.53161600    1.07258200
 H                  0.42056500   -4.57376000    1.46883300
 H                 -0.99710600   -5.46186000    0.68845800
 C                 -0.75995200   -2.12342100    1.64946900
 H                  0.27106000   -2.19703600    1.98549700
 H                 -1.38531000   -1.79075900    2.48504400
 H                 -2.05996300   -3.64660500   -1.52114300
 O                 -4.57226200   -3.95695200   -0.68379800
 C                  6.52428600    1.22941500    3.90198000
 H                  6.70819700    2.28293300    3.66452200
 H                  6.38312300    1.16648700    4.98481600
 H                  7.42823500    0.67212000    3.64697500
 C                 -0.13674600    6.21738500   -2.50238400
 H                 -1.17184200    6.46096400   -2.23881200
 H                  0.48245600    7.05741500   -2.17541800
 H                 -0.08055900    6.15965800   -3.59155400
 C                  6.33814200   -2.41396100   -3.47719400
 H                  7.04519800   -1.58444400   -3.54456900
 H                  6.80134800   -3.20696500   -2.88388500
 H                  6.19900700   -2.81009600   -4.48914900
 C                 -2.14233300   -0.43635600   -1.92632200
 H                 -1.46820000    0.15019100   -2.53490500
 H                 -3.19526300   -0.28838400   -2.12404600
 S                 -2.41531000    1.70072100   -0.54571600
 C                 -4.09741300    1.48817300    0.02085100
 C                 -5.15910500    1.79428700   -0.84741600
 C                 -4.39961300    1.05246100    1.32200400
 C                 -6.48157300    1.67241200   -0.42359900
 H                 -4.94452800    2.13491800   -1.85508000
 C                 -5.72354400    0.92361900    1.73684700
 H                 -3.59164700    0.83492900    2.01176400
 C                 -6.77111500    1.23297900    0.86806200
 H                 -7.28741800    1.91913700   -1.10811200
 H                 -5.93578300    0.58824500    2.74754200
 H                 -7.80107200    1.13467600    1.19521800
 H                 -3.16682500   -2.40749400    1.00454500 
 
     

