22
1a   SCF Done:  E(RM06) =  -516.444742605 
 C                 -0.19629200   -0.17391400    0.77230400
 O                  0.37746600   -0.35486100    1.82165800
 O                 -1.41257500   -0.70179900    0.58126700
 C                 -2.18405500   -0.50715100   -0.63691800
 H                 -1.66629300   -0.99509300   -1.46920500
 H                 -2.27389300    0.56325400   -0.84586700
 C                 -3.54588200   -1.12976000   -0.40497800
 H                 -4.06172300   -0.64260000    0.42886900
 H                 -4.15562700   -1.01014500   -1.30731600
 H                 -3.45565900   -2.19897700   -0.18692600
 C                  0.43966000    0.68042900   -0.35836100
 H                  0.04820600    0.38055500   -1.33576700
 C                  1.98687300    0.52324900   -0.36603400
 H                  2.36498200    0.70975600    0.64197300
 H                  2.39215700    1.29570900   -1.03110400
 C                  2.39913900   -0.83929200   -0.85477500
 H                  2.13525200   -1.07349200   -1.88742600
 C                  3.05221900   -1.74226800   -0.12165900
 H                  3.33046500   -1.54811500    0.91229900
 H                  3.33762500   -2.70865800   -0.53110000
 C                  0.05073400    2.08043100   -0.15113900
 N                 -0.24699800    3.19010700    0.01678900

21
1b   SCF Done:  E(RM06) =  -424.249779714  
 O                  0.70092800    1.81780100   -0.89123400
 C                  0.37200300    1.02629400   -0.02885200
 C                 -0.89826600    1.12231500    0.79588900
 O                  1.12209900   -0.03443800    0.33061800
 H                 -0.61023400    1.48198900    1.79322000
 C                  2.37896200   -0.20674900   -0.37245600
 H                  2.17457300   -0.28428900   -1.44493000
 H                  2.99668700    0.68237800   -0.21010800
 C                  3.03972200   -1.45866700    0.16797200
 H                  3.99556700   -1.61748100   -0.34402900
 H                  3.23635600   -1.36909900    1.24198600
 H                  2.41058700   -2.33994500    0.00136600
 C                 -1.68072500   -0.20044100    0.94985900
 H                 -2.53666300   -0.01940000    1.61049500
 C                 -2.16061500   -0.76494600   -0.36048400
 C                 -3.43981100   -0.95917600   -0.68764700
 H                 -4.25001900   -0.71599500   -0.00138000
 H                 -3.72796300   -1.37192700   -1.65201200
 H                 -1.38446900   -1.02640300   -1.08236100
 H                 -1.03291700   -0.93063600    1.45166400
 H                 -1.52334100    1.89212600    0.33534100
 
31
1c   SCF Done:  E(RM06) =  -655.176041549
 O                  1.57086300    1.72357900    0.72362400
 C                  1.33025500    0.82967600   -0.06651600
 C                  0.05108400    0.68125500   -0.88748700
 O                  2.18431300   -0.17519500   -0.32903100
 H                  0.37660900    0.41616800   -1.89988700
 C                  3.43134700   -0.17765900    0.41367700
 H                  3.96603500    0.75431200    0.20462900
 H                  3.20197400   -0.20351400    1.48365300
 C                  4.22273500   -1.39329400   -0.02391100
 H                  5.17309900   -1.42457300    0.52078700
 H                  3.67445800   -2.31766400    0.18788000
 H                  4.44257500   -1.35611200   -1.09647900
 C                 -0.73209100    2.02063400   -1.00893600
 H                 -1.50461900    1.87602800   -1.77338800
 C                 -1.36898500    2.54793600    0.24923300
 C                 -2.68093500    2.73995000    0.40508200
 H                 -3.39486700    2.50197500   -0.38255200
 H                 -3.09347600    3.14567300    1.32653900
 H                 -0.68777600    2.79818800    1.05977800
 H                 -0.03015400    2.77087000   -1.39969000
 C                 -0.79936700   -0.47596700   -0.37216000
 C                 -1.37418600   -1.37618100   -1.27971400
 C                 -1.05225300   -0.65000000    0.99692000
 C                 -2.18486000   -2.42290800   -0.83472800
 H                 -1.18274900   -1.25714600   -2.34387500
 C                 -1.85706000   -1.69948600    1.44480500
 H                 -0.61387300    0.03291300    1.71957200
 C                 -2.42824000   -2.58847000    0.53064700
 H                 -2.62024800   -3.11106900   -1.55489400
 H                 -2.03805500   -1.82118000    2.50976500
 H                 -3.05499700   -3.40486400    0.87994800
 
30
1d   SCF Done:  E(RM06) =  -691.368611632
 O                 -0.74503900    0.90797700    1.93422500
 C                 -0.56262500    0.58933500    0.77784700
 C                 -0.56721700   -0.84701800    0.25564900
 O                 -0.35660300    1.46194200   -0.22415300
 C                 -0.34240000    2.87071700    0.13260200
 H                 -1.30313500    3.12321000    0.59170600
 H                  0.44354700    3.03224800    0.87676600
 C                 -0.09451700    3.66229200   -1.13470700
 H                 -0.07653400    4.73181700   -0.89693300
 H                  0.86702700    3.39425700   -1.58570200
 H                 -0.88642600    3.48737300   -1.87107100
 C                 -1.78537300   -1.13725700   -0.65284900
 H                 -1.69474800   -2.16259300   -1.02425600
 C                 -3.10490800   -0.95795800    0.04919400
 C                 -4.00255600   -1.92880600    0.22945300
 H                 -3.82826900   -2.94357600   -0.12559500
 H                 -4.94789200   -1.74587200    0.73536600
 H                 -3.32788300    0.04322800    0.42155900
 H                 -1.72749900   -0.47403300   -1.52509000
 H                 -0.60640400   -1.48831400    1.14222700
 C                  0.74564800   -1.14462800   -0.47181400
 O                  0.83720200   -1.60678300   -1.58979000
 O                  1.79557800   -0.84570700    0.31077900
 C                  3.11468500   -1.08477600   -0.25150800
 H                  3.19420500   -2.14436400   -0.51321700
 H                  3.21268900   -0.49856200   -1.17039900
 C                  4.13661900   -0.68066500    0.79080700
 H                  4.02169700   -1.27155900    1.70591500
 H                  5.14462000   -0.85040900    0.39598500
 H                  4.04177600    0.38029400    1.04620000

25
1e   SCF Done:  E(RM06) =  -555.748429993
 O                 -0.55749000   -1.01870900   -1.57858900
 C                 -0.51346200   -0.56694000   -0.45409700
 C                  0.72755300   -0.60845600    0.46289300
 O                 -1.54136800    0.01295700    0.17556100
 C                 -2.79631400    0.08844800   -0.56204400
 H                 -2.61690800    0.63719400   -1.49103000
 H                 -3.10589700   -0.92903000   -0.81833400
 C                 -3.80619100    0.78452400    0.32527600
 H                 -4.76313000    0.85363400   -0.20390200
 H                 -3.96710300    0.22714200    1.25434400
 H                 -3.47900600    1.79909600    0.57681400
 C                  1.09541400    0.81543500    0.99922800
 H                  1.98009200    0.71041900    1.63612700
 C                  1.34384400    1.84043800   -0.07346400
 C                  2.52232100    2.42551300   -0.29488600
 H                  3.40112000    2.18865500    0.30259100
 H                  2.65204700    3.16657800   -1.08014200
 H                  0.48912800    2.11100100   -0.69491100
 C                  1.85771000   -1.13919100   -0.32021200
 N                  2.78637300   -1.55778500   -0.87554700
 H                  0.26103600    1.12750200    1.63779100
 C                  0.45002200   -1.56627500    1.65147600
 H                 -0.37918000   -1.17557200    2.24663100
 H                  0.19066900   -2.56820300    1.29566300
 H                  1.33800300   -1.63886900    2.28638800
 
22
1f   SCF Done:  E(RM06) =  -615.681416023
 O                 -0.40540200    0.14944700   -1.66389900
 C                 -0.57071100   -0.13161200   -0.49622700
 C                  0.59412600   -0.58317200    0.41325200
 O                 -1.70257900   -0.04553300    0.18774100
 C                 -2.87228500    0.43161600   -0.55041300
 H                 -2.64469500    1.42745800   -0.94093000
 H                 -3.03773200   -0.24331300   -1.39460600
 C                 -4.04049200    0.44504400    0.41088500
 H                 -4.93362400    0.79716100   -0.11712400
 H                 -4.24389100   -0.55822500    0.79970700
 H                 -3.85176200    1.11801400    1.25400100
 C                  1.31280100    0.63472200    1.04915200
 H                  2.05737100    0.22703000    1.74038900
 C                  1.95579300    1.57221400    0.06336100
 C                  3.27194400    1.77689100   -0.00824300
 H                  3.97057500    1.26070000    0.64780400
 H                  3.69867500    2.47462600   -0.72460800
 H                  1.28893000    2.10952700   -0.60873800
 C                  1.52955500   -1.41691000   -0.37064200
 N                  2.27996300   -2.08935000   -0.94297400
 H                  0.54621200    1.14949500    1.64211200
 F                  0.10773900   -1.37123400    1.44948100

23
1g   SCF Done:  E(RM06) =  -608.644667213 
 O                  0.39273300    0.63719900    1.75773700
 C                  0.52535100    0.09890300    0.68466000
 C                 -0.64725400   -0.61540500   -0.05917100
 O                  1.62225900    0.06104500   -0.05977300
 C                  2.80675700    0.73814100    0.47660500
 H                  2.55237300    1.79070700    0.62792900
 H                  3.03852000    0.28984300    1.44636500
 C                  3.92443200    0.55364900   -0.52550400
 H                  4.82502200    1.05123900   -0.14926300
 H                  4.15294200   -0.50708500   -0.67220200
 H                  3.66554500    0.99645300   -1.49304600
 C                 -1.18821200    0.32534200   -1.21730000
 H                 -1.98393600   -0.22152300   -1.73053200
 C                 -1.68817200    1.65145400   -0.71688200
 C                 -2.96987300    2.01827900   -0.76534200
 H                 -3.73984000    1.36220300   -1.16711900
 H                 -3.29401500    2.99319400   -0.40983900
 H                 -0.94461000    2.33658400   -0.31111200
 C                 -1.72654100   -0.89948300    0.90305100
 N                 -2.60106000   -1.12746100    1.62810200
 H                 -0.35370300    0.45189100   -1.91551600
 C                 -0.18956000   -1.88530800   -0.65139900
 N                  0.15537400   -2.87866700   -1.13977000
 
33
1h   SCF Done:  E(RM06) =  -727.468339571  
 C                 -0.70163400   -0.19668300    0.01824700
 C                 -2.18462000    0.16280100    0.21416900
 H                 -2.75356900   -0.16700400   -0.66361900
 C                 -2.43956100    1.68420200    0.40841800
 H                 -1.78776800    2.06042700    1.19997400
 C                 -2.25024500    2.46384300   -0.86465800
 C                 -1.43463000    3.51036000   -1.00186900
 H                 -0.81273900    3.86307600   -0.18129900
 H                 -1.36488200    4.05814200   -1.93893700
 H                 -2.85852900    2.14293900   -1.71235100
 H                 -3.47898300    1.79148700    0.74558800
 N                  0.18660800    0.62494300    0.41177900
 C                  1.57294600    0.37799600    0.31980900
 C                  2.18756000   -0.75686000    0.87679400
 C                  2.37693800    1.36909100   -0.26729600
 C                  3.57540600   -0.89443700    0.83438000
 H                  1.57700300   -1.52008000    1.34891600
 C                  3.76191900    1.21427300   -0.32445200
 H                  1.89821400    2.25282500   -0.68030000
 C                  4.36956000    0.08343000    0.22852900
 H                  4.03731900   -1.77481800    1.27457200
 H                  4.36819200    1.98545000   -0.79318200
 H                  5.44955100   -0.03174400    0.19383500
 O                 -0.38587800   -1.38227900   -0.54372800
 C                 -1.37449800   -2.26640800   -1.13093000
 H                 -2.12199000   -2.53741900   -0.37853400
 H                 -1.87264300   -1.75353300   -1.96118100
 C                 -0.63410300   -3.49436700   -1.62205200
 H                 -0.13817700   -4.00957500   -0.79282700
 H                 -1.34670500   -4.18696600   -2.08339000
 H                  0.11972200   -3.22346700   -2.36859100
 C                 -2.70732400   -0.59305700    1.36370100
 N                 -3.11993400   -1.17874300    2.27742100

48
2a   SCF Done:  E(RM06) =  -981.927885907
 O                 -0.75711500    1.22027100   -1.79261300
 C                 -0.84415100    1.81903600   -0.74414200
 C                 -1.10396200    1.12206000    0.61694600
 O                 -0.70099900    3.15458300   -0.74886300
 C                 -0.70791600    3.98336000    0.44737400
 H                 -1.64110300    3.83069900    0.99648000
 H                  0.13609400    3.69870100    1.08481800
 C                 -0.57907500    5.42184200   -0.01189600
 H                 -0.57121600    6.08114700    0.86310200
 H                  0.35132000    5.57359900   -0.56889700
 H                 -1.42217700    5.70459100   -0.65067100
 C                 -0.75507200   -0.40436300    0.71260000
 C                  0.66991900   -0.71187300    0.18264900
 C                  1.80632200    0.06007900    0.88748400
 H                  1.72619900   -0.09535400    1.97161700
 H                  1.69866000    1.13805700    0.71174100
 H                  0.70599800   -0.52978100   -0.89519300
 C                 -2.48103200    1.38911600    1.05291400
 N                 -3.55807600    1.62440100    1.41823000
 C                  3.17600700   -0.37816500    0.40989600
 C                  3.87015100   -1.40945500    1.05978800
 C                  3.76707100    0.21542200   -0.71571400
 C                  5.11825300   -1.83650600    0.60001900
 H                  3.42998300   -1.87902400    1.93725100
 C                  5.01450200   -0.20822100   -1.17938800
 H                  3.24510800    1.01875900   -1.23186400
 C                  5.69514800   -1.23682900   -0.52238300
 H                  5.64125200   -2.63465400    1.12114600
 H                  5.45606600    0.26766400   -2.05153400
 H                  6.66757600   -1.56551200   -0.87991600
 H                  0.84744000   -1.78361000    0.32688400
 C                 -3.00459900   -3.59672900    0.56046600
 C                 -1.73861900   -2.76793600    0.82122500
 C                 -1.78104800   -1.39443300    0.16485800
 C                 -2.66184100   -1.12356700   -0.80995000
 C                 -3.66492200   -2.10917400   -1.35973100
 C                 -3.38482800   -3.55312400   -0.92284600
 H                 -3.83390700   -3.19303400    1.15856700
 H                 -1.58784600   -2.64968700    1.90376700
 H                 -2.67895500   -0.13788800   -1.26562400
 H                 -4.67468700   -1.80685600   -1.03789500
 H                 -2.55573800   -3.96084500   -1.51842000
 H                 -3.67673400   -2.03715800   -2.45642900
 H                 -4.25930800   -4.18523100   -1.12090000
 H                 -2.84639400   -4.63033600    0.89276000
 H                 -0.85955800   -3.32412000    0.46091400
 H                 -0.72180400   -0.57814700    1.79768700
 H                 -0.46666100    1.62516700    1.35378400
  
32
3a   SCF Done:  E(UM06) =  -650.655071392
 O                 -3.45575800    1.29915300    0.95809000
 C                 -2.98930500    0.59726900    0.08879600
 C                 -1.65628900    0.86474600   -0.64275100
 O                 -3.52721300   -0.53757100   -0.36583000
 C                 -4.76653700   -0.96975500    0.27026400
 H                 -4.57787200   -1.09512600    1.34046100
 H                 -5.51169200   -0.17944100    0.14158100
 C                 -5.18975400   -2.26456500   -0.38999600
 H                 -6.12099200   -2.61514500    0.06868600
 H                 -5.36696500   -2.12224300   -1.46144200
 H                 -4.42916700   -3.04198000   -0.26012700
 C                 -0.60791300   -0.14743800   -0.19318100
 H                 -0.84175300   -1.16931800   -0.48337900
 C                  0.49424800    0.12772300    0.50742800
 C                  1.49665300   -0.91042100    0.94595900
 H                  1.15518600   -1.90358600    0.62704400
 H                  1.53651200   -0.92347100    2.04341600
 H                  0.71954300    1.15587400    0.79016800
 C                 -1.24568200    2.25729600   -0.43955300
 N                 -0.89990000    3.35525000   -0.29972900
 C                  2.89668900   -0.64305900    0.41133600
 C                  3.15344800   -0.68914400   -0.96747300
 C                  3.95438900   -0.34230400    1.27889000
 C                  4.43474000   -0.44691300   -1.46447900
 H                  2.34158600   -0.91572300   -1.65509100
 C                  5.23914400   -0.09716700    0.78508100
 H                  3.77114300   -0.30217500    2.35045400
 C                  5.48340100   -0.14913600   -0.58852400
 H                  4.61559000   -0.48993100   -2.53567700
 H                  6.04708600    0.13385400    1.47484200
 H                  6.48156300    0.04018300   -0.97484000
 H                 -1.84008100    0.72602400   -1.71685800  
  
48
4a   SCF Done:  E(RM06) =  -981.945683763
 O                  3.02965300   -1.20550700    1.34346500
 C                  2.92672800   -0.49296000    0.36848500
 C                  2.35485400   -0.96986100   -0.98130500
 O                  3.27545000    0.79540400    0.31297600
 H                  2.31583800   -0.11925400   -1.66801800
 C                  3.83789600    1.36726100    1.53208600
 H                  3.09823000    1.26724100    2.33175600
 H                  4.72226700    0.78493500    1.80623100
 C                  4.17557700    2.81445500    1.24380100
 H                  4.60631000    3.26963800    2.14257200
 H                  4.90759900    2.89524500    0.43316700
 H                  3.28109200    3.38288100    0.96678500
 C                  0.94287400   -1.59221900   -0.79409100
 H                  0.64800600   -2.05302800   -1.74249600
 H                  1.03167300   -2.39261900   -0.05283600
 C                 -0.12531200   -0.56808000   -0.33188500
 C                 -0.51100400    0.39979000   -1.48855400
 H                 -1.03907200   -0.16282400   -2.26731900
 H                  0.40949400    0.77763700   -1.95130900
 H                  0.31472400    0.03822200    0.47106200
 C                  3.27363500   -1.95700700   -1.55942900
 N                  3.98715100   -2.74611300   -2.02382200
 C                 -1.34942400    1.58190400   -1.04663300
 C                 -2.71972300    1.65518700   -1.33243200
 C                 -0.76413100    2.63741700   -0.32902500
 C                 -3.48642400    2.74494600   -0.90979500
 H                 -3.19059900    0.85415300   -1.89774300
 C                 -1.52510700    3.72735200    0.09660400
 H                  0.30083600    2.60522000   -0.10729000
 C                 -2.89207900    3.78438600   -0.19151000
 H                 -4.54738900    2.78114000   -1.14466300
 H                 -1.05042800    4.53506100    0.64838200
 H                 -3.48585300    4.63354200    0.13690100
 C                 -3.07611000   -3.12983500    0.15547600
 C                 -2.15499600   -2.18688300   -0.63456800
 C                 -1.33252700   -1.27981200    0.26592300
 C                 -1.65205800   -1.10731500    1.55818100
 C                 -2.83086700   -1.74731500    2.24865300
 C                 -3.82336200   -2.36829500    1.25537000
 H                 -2.47410400   -3.92817000    0.61241900
 H                 -1.49248500   -2.77567400   -1.28287900
 H                 -1.02493800   -0.46111100    2.17383400
 H                 -2.46672300   -2.51735100    2.94813400
 H                 -4.42339200   -1.57097300    0.79451700
 H                 -3.33678000   -1.00017000    2.87630600
 H                 -4.52283200   -3.02984500    1.78126200
 H                 -3.78201100   -3.61746500   -0.52843000
 H                 -2.76096400   -1.57151700   -1.31723400

48
5a   SCF Done:  E(RM06) =  -981.934520492
 O                  2.39518500    1.21425200   -1.25703900
 C                  3.02082900    0.42010800   -0.59063200
 C                  2.64201700    0.10981900    0.88254100
 O                  4.08110200   -0.19735200   -1.12804300
 H                  2.80127500   -0.95619100    1.08390800
 C                  4.87273700   -1.19221500   -0.41964600
 H                  5.24304800   -0.76605700    0.51722600
 H                  4.24131700   -2.05880400   -0.19679200
 C                  6.02072600   -1.57548700   -1.33140800
 H                  6.63860800   -2.33199300   -0.83529100
 H                  5.65016500   -1.99362900   -2.27308100
 H                  6.64919100   -0.70722400   -1.55479500
 C                  1.16570400    0.46672700    1.18351900
 H                  1.01934800    0.40273000    2.26787000
 H                  0.98792800    1.50241900    0.88748100
 C                  0.19554700   -0.49299800    0.48093700
 C                 -1.29691900   -0.20623700    0.77868000
 H                  0.36814200   -0.48901300   -0.60102500
 H                  0.41040700   -1.51372800    0.82316600
 C                  3.55184000    0.85162400    1.76490400
 N                  4.26073700    1.44714000    2.46591000
 C                 -3.57054600    2.97174600    0.44499100
 C                 -3.19929000    1.52024000    0.78162700
 C                 -1.85731700    1.09522600    0.20672700
 C                 -1.25296500    1.81515600   -0.75224900
 C                 -1.82530700    3.07126700   -1.36669200
 C                 -3.31041200    3.26959600   -1.03561300
 H                 -2.96879600    3.65544200    1.06090900
 H                 -3.18576000    1.38070100    1.87237000
 H                 -0.27853200    1.51166200   -1.12894600
 H                 -1.24367900    3.94053100   -1.01901900
 H                 -3.91589500    2.58902500   -1.65113800
 H                 -1.67749100    3.04194400   -2.45550700
 H                 -3.62279600    4.29029700   -1.28932400
 H                 -4.62123900    3.15619700    0.70172600
 H                 -3.98329200    0.84209200    0.41140100
 C                 -2.14307600   -1.40867200    0.34449300
 C                 -2.64761700   -2.30634600    1.29590100
 C                 -2.39724900   -1.66445600   -1.01176600
 C                 -3.38180000   -3.43061400    0.90771900
 H                 -2.46381900   -2.12328300    2.35268800
 C                 -3.12788300   -2.78760100   -1.40429600
 H                 -2.02823000   -0.97227700   -1.76445800
 C                 -3.62344200   -3.67629700   -0.44553400
 H                 -3.76618100   -4.11131700    1.66346100
 H                 -3.31359800   -2.96720100   -2.46051100
 H                 -4.19523500   -4.54884100   -0.75091300
 H                 -1.39382300   -0.14218600    1.87265100  
 
48
6a   SCF Done:  E(RM06) =  -981.94541897
 O                  1.01048700    2.74196200    0.95889200
 C                  0.39407500    2.47735500   -0.05120200
 C                  0.94000600    1.66034600   -1.23127400
 O                 -0.86948200    2.84429700   -0.29698700
 H                  0.60664400    2.15379600   -2.15227500
 C                 -1.53367700    3.61974300    0.74338500
 H                 -1.56770500    3.01794000    1.65626400
 H                 -0.93218300    4.51121800    0.94295000
 C                 -2.91744900    3.97016000    0.23882700
 H                 -3.44086300    4.55780100    1.00123300
 H                 -2.86386500    4.56670500   -0.67816000
 H                 -3.50598000    3.06883200    0.03616700
 C                  0.35564700    0.21348500   -1.26683000
 H                  0.79041000   -0.29515900   -2.13394200
 C                  0.54366200   -0.65123600    0.00084200
 C                 -0.33924700   -1.92216200   -0.08557600
 H                 -0.02365000   -2.61084600    0.71241200
 H                 -0.10141200   -2.45185000   -1.02053300
 H                  0.21679100   -0.07090800    0.87205100
 C                  2.40704000    1.71268600   -1.24002900
 N                  3.56352800    1.77783600   -1.30609100
 C                  1.99677900   -1.04485600    0.24783300
 C                  2.64512800   -0.66475000    1.43115000
 C                  2.71136600   -1.81721600   -0.68261300
 C                  3.96859700   -1.03715300    1.67928200
 H                  2.11041000   -0.06239900    2.16168200
 C                  4.03372600   -2.19071300   -0.43907100
 H                  2.23347700   -2.12852200   -1.60863100
 C                  4.66859900   -1.80102400    0.74368600
 H                  4.45193900   -0.72606900    2.60204900
 H                  4.56981900   -2.78567800   -1.17441800
 H                  5.69939500   -2.08971800    0.93226700
 H                 -0.71326800    0.32640700   -1.46617800
 C                 -4.07602800   -3.01752700    0.04525200
 C                 -2.61135400   -3.01878500   -0.41456400
 C                 -1.84768500   -1.77335000    0.00309900
 C                 -2.48835200   -0.67706800    0.43638500
 C                 -3.99098100   -0.54671500    0.53282300
 C                 -4.72897400   -1.65808000   -0.22676500
 H                 -4.11961600   -3.22885500    1.12319400
 H                 -2.09488600   -3.90751000   -0.02381300
 H                 -1.91662500    0.19606000    0.74714800
 H                 -4.28965400   -0.55738500    1.59379500
 H                 -4.69074500   -1.44979400   -1.30555500
 H                 -4.29872400    0.43858400    0.15433200
 H                 -5.78872100   -1.67065600    0.05667700
 H                 -4.62646400   -3.82238300   -0.45768600
 H                 -2.56252300   -3.11339500   -1.51147100

48
7a   SCF Done:  E(RM06) =  -981.946570635
 O                  0.34891500    3.37112500   -1.04712300
 C                  0.08382800    2.65027400   -0.10868200
 C                 -1.18381800    1.79270000    0.01694200
 O                  0.85986700    2.47048300    0.96574800
 H                 -1.57319300    1.92205200    1.03311000
 C                  2.12245300    3.19880900    0.98461000
 H                  2.71285500    2.88868700    0.11731700
 H                  1.90419900    4.26619700    0.88754000
 C                  2.81602300    2.87640000    2.29116000
 H                  3.77102400    3.41177000    2.33342300
 H                  2.20914900    3.18815900    3.14796400
 H                  3.01951700    1.80362000    2.37781700
 C                 -0.86460200    0.25768000   -0.17362000
 C                 -0.36508100   -0.05081800   -1.59894600
 C                  0.19723300   -1.48035100   -1.77035900
 H                  0.38601800   -1.62756500   -2.84410000
 H                 -0.57328300   -2.20642100   -1.48617000
 H                  0.40767300    0.67865800   -1.86990100
 C                 -2.20550700    2.27824100   -0.91570500
 N                 -3.03187300    2.63981400   -1.64544900
 H                 -0.04167200    0.07029100    0.52336700
 C                  3.90028100   -1.17387600   -0.50277900
 C                  2.74104600   -1.09879100   -1.50748100
 C                  1.47367800   -1.76740300   -1.00544500
 C                  1.49559200   -2.60599400    0.04353200
 C                  2.73612600   -2.98066200    0.81904300
 C                  4.02511700   -2.58458000    0.08378300
 H                  3.72077000   -0.45957000    0.31392100
 H                  2.53682100   -0.05003400   -1.76311600
 H                  0.56214800   -3.06772500    0.36807600
 H                  2.70746700   -2.50143100    1.81128300
 H                  4.21067800   -3.29676200   -0.73274400
 H                  2.73023300   -4.06147500    1.01904000
 H                  4.88425500   -2.64932000    0.76301200
 H                  4.83614200   -0.87011000   -0.98824900
 H                  3.03687900   -1.57487000   -2.45643200
 C                 -4.23067800   -1.60503800   -0.06736300
 C                 -3.15481600   -0.84685600   -0.53590800
 C                 -2.04664500   -0.58918700    0.28625700
 C                 -2.04854800   -1.11356100    1.58817400
 C                 -3.12237300   -1.87190100    2.05906200
 C                 -4.21931400   -2.12028600    1.23082000
 H                 -5.07846200   -1.79325700   -0.72109000
 H                 -3.18618800   -0.45740000   -1.54890700
 H                 -1.19688100   -0.92624600    2.23865400
 H                 -3.09913500   -2.27023300    3.07019900
 H                 -5.05620700   -2.71202900    1.59234200
 H                 -1.17792300    0.09465400   -2.31979200

26
8a   SCF Done:  E(RM06) =  -465.452253296
 C                  0.88393400    0.03399300   -0.00392300
 C                  1.63817100    1.17019000    0.35077100
 C                  1.59052300   -1.13421800   -0.34924800
 C                  3.03210900    1.14721000    0.33488700
 H                  1.12625200    2.07516300    0.66528200
 C                  2.98637400   -1.15810300   -0.36631600
 H                  1.04578100   -2.03266200   -0.62364700
 C                  3.71609000   -0.01714300   -0.02685600
 H                  3.58618100    2.03860600    0.61898200
 H                  3.50335700   -2.07268900   -0.64650500
 H                  4.80277500   -0.03642800   -0.03444800
 C                 -2.80482200   -1.04684000    0.65036600
 C                 -1.32983900   -1.25443800    0.27768500
 C                 -0.60474900    0.05330700   -0.00705300
 C                 -1.29442300    1.18038400   -0.27109400
 C                 -2.79819600    1.28407900   -0.30339600
 C                 -3.48662100   -0.08742200   -0.33010200
 H                 -2.86882800   -0.63260800    1.66662900
 H                 -0.81252500   -1.79259800    1.08273900
 H                 -0.75060100    2.09769100   -0.49225600
 H                 -3.13568600    1.85713400    0.57603700
 H                 -3.42521700   -0.50651500   -1.34440700
 H                 -3.10296000    1.88338500   -1.17283600
 H                 -4.55256900    0.01994400   -0.09449400
 H                 -3.32061300   -2.01489100    0.66941600
 H                 -1.26664900   -1.90952700   -0.60481500

45
1NiCl2(L)2   SCF Done:  E(RM06) =  -2049.70639407
 Ni                 0.00010900    2.59844300   -0.00147600
 Cl                -1.62001900    4.12566900    0.06496500
 Cl                 1.62278400    4.12334500   -0.06112200
 C                  3.34619300   -0.77400500   -0.00675100
 C                  3.06746100   -0.01536800   -1.15666900
 C                  2.08136900    0.95984600   -1.12633000
 C                  1.60066100    0.49454200    1.08798300
 C                  2.57687400   -0.48984400    1.13450400
 C                  4.39769100   -1.81855800    0.00348900
 C                  4.68205400   -2.56405800   -1.15489100
 C                  5.66891100   -3.54896400   -1.14220900
 C                  6.39398600   -3.80301500    0.02485100
 C                  6.12351100   -3.06667400    1.18112300
 C                  5.13284200   -2.08563300    1.17266900
 H                  3.63351300   -0.15447800   -2.07089200
 H                  1.87154500    1.57219200   -1.99574500
 H                  0.99262800    0.71957200    1.95756600
 H                  2.71459600   -1.04380700    2.05624800
 H                  4.11197800   -2.39159100   -2.06307800
 H                  5.86816600   -4.12132400   -2.04408500
 H                  7.16486900   -4.56881300    0.03299200
 H                  6.68841100   -3.25154400    2.09072200
 H                  4.94918500   -1.50473700    2.07175500
 N                  1.35194400    1.21328700   -0.02304600
 C                 -3.34706600   -0.77307500    0.00577400
 C                 -2.57830000   -0.48944200   -1.13598400
 C                 -1.60207000    0.49498100   -1.09037600
 C                 -2.08194300    0.96155800    1.12384900
 C                 -3.06796600   -0.01368800    1.15511400
 C                 -4.39829200   -1.81791300   -0.00329400
 C                 -5.13376200   -2.08618000   -1.17199800
 C                 -6.12412000   -3.06754500   -1.17930900
 C                 -6.39395900   -3.80304000   -0.02235000
 C                 -5.66855400   -3.54781600    1.14424800
 C                 -4.68201800   -2.56257700    1.15578500
 H                 -2.71637800   -1.04389800   -2.05737900
 H                 -0.99434000    0.71948700   -1.96030600
 H                 -1.87182900    1.57441400    1.99281900
 H                 -3.63365500   -0.15228500    2.06963600
 H                 -4.95060400   -1.50597600   -2.07162900
 H                 -6.68927300   -3.25334000   -2.08856300
 H                 -7.16459600   -4.56909500   -0.02960600
 H                 -5.86729700   -4.11951200    2.04665900
 H                 -4.11167400   -2.38920300    2.06363200
 N                 -1.35284700    1.21430200    0.02017300

45
3NiCl2(L)2   SCF Done:  E(UM06) =  -2049.69940996
 Ni                 0.00002500    2.79443100    0.00000700
 Cl                 1.72214300    4.27135700   -0.10203100
 Cl                -1.72189900    4.27152600    0.10202300
 C                 -3.34389500   -0.82187700    0.00569100
 C                 -3.07650200   -0.06819300    1.16187700
 C                 -2.11514000    0.93239600    1.13122600
 C                 -1.64301500    0.50602400   -1.08667300
 C                 -2.59299100   -0.50462300   -1.13932900
 C                 -4.36575000   -1.89585900   -0.00577500
 C                 -4.61992900   -2.65853200    1.14848000
 C                 -5.57843700   -3.67105400    1.13558900
 C                 -6.30530800   -3.93648400   -0.02780500
 C                 -6.06469600   -3.18370400   -1.18007700
 C                 -5.10237700   -2.17476900   -1.17118200
 H                 -3.63141300   -0.23384900    2.07881300
 H                 -1.91485600    1.53847900    2.00864500
 H                 -1.04793500    0.75432100   -1.95994000
 H                 -2.72537400   -1.05224800   -2.06579800
 H                 -4.04783700   -2.47693000    2.05367200
 H                 -5.75410500   -4.25585400    2.03439000
 H                 -7.05405100   -4.72394400   -0.03630100
 H                 -6.63111400   -3.37754700   -2.08688900
 H                 -4.94207600   -1.58241800   -2.06713600
 N                 -1.40063600    1.21948000    0.02772200
 C                  3.34382800   -0.82195300   -0.00570700
 C                  2.59293800   -0.50468100    1.13931700
 C                  1.64296100    0.50596600    1.08665200
 C                  2.11503200    0.93226800   -1.13127300
 C                  3.07640100   -0.06831600   -1.16191400
 C                  4.36569700   -1.89592200    0.00577700
 C                  5.10237100   -2.17475200    1.17117300
 C                  6.06470000   -3.18367800    1.18009200
 C                  6.30527700   -3.93652300    0.02785500
 C                  5.57836200   -3.67116700   -1.13552900
 C                  4.61984000   -2.65865900   -1.14844300
 H                  2.72533500   -1.05229200    2.06579200
 H                  1.04789200    0.75428200    1.95992200
 H                  1.91472000    1.53831800   -2.00870800
 H                  3.63128500   -0.23401000   -2.07886000
 H                  4.94209600   -1.58234700    2.06709700
 H                  6.63115300   -3.37746300    2.08689500
 H                  7.05402800   -4.72397500    0.03636900
 H                  5.75400400   -4.25601800   -2.03430100
 H                  4.04771100   -2.47711700   -2.05362300
 N                  1.40056300    1.21939100   -0.02775700
 
44
NiCl(L)2   SCF Done:  E(RM06) =  -1589.47005664
 Ni                -0.00087600    0.85136100   -0.08464000
 C                  6.57894000   -1.78021900   -0.63754600
 C                  7.92978400   -2.12448500   -0.60379800
 C                  8.83315300   -1.35606300    0.13508600
 C                  8.37590300   -0.23844600    0.83811900
 C                  7.02636600    0.11078400    0.80101400
 C                  6.10629000   -0.65598800    0.06345900
 H                  5.89052500   -2.37306700   -1.23296400
 H                  8.27745200   -2.99064900   -1.16039000
 H                  9.88539100   -1.62588000    0.16260200
 H                  9.06973300    0.36069300    1.42163500
 H                  6.68063500    0.96981900    1.36858700
 C                  4.67097100   -0.28791100    0.02453700
 C                  4.24589800    1.05008300    0.07975200
 C                  3.66094400   -1.26081000   -0.07278100
 C                  2.89276100    1.35605400    0.03753900
 H                  4.96338700    1.86215800    0.13147600
 C                  2.32910400   -0.87617700   -0.11051900
 H                  3.90382100   -2.31769400   -0.09809500
 N                  1.92952400    0.41453200   -0.05670400
 H                  2.54068500    2.38141800    0.06422600
 H                  1.54283200   -1.62142800   -0.18317400
 Cl                -0.00014800    3.19169000   -0.35835100
 C                 -6.52296800   -1.95577900   -0.29280800
 C                 -6.10527300   -0.66459300    0.07730800
 C                 -7.07962600    0.26775800    0.47708000
 C                 -8.42909400   -0.08233300    0.50858800
 C                 -8.83148900   -1.36741200    0.13561500
 C                 -7.87360400   -2.30183800   -0.26659000
 H                 -5.79069900   -2.68440000   -0.62879500
 H                 -6.77759300    1.26331100    0.78935400
 H                 -9.16604200    0.64843600    0.83059300
 H                 -9.88352700   -1.63846500    0.15801000
 H                 -8.17802900   -3.30102500   -0.56642100
 C                 -4.67059400   -0.29338600    0.04610100
 C                 -4.24869400    1.00631300   -0.28060300
 C                 -3.65883300   -1.22295200    0.34297700
 C                 -2.89639400    1.31832000   -0.30003400
 H                 -4.96650200    1.77618000   -0.54300200
 C                 -2.32795400   -0.83494100    0.30232700
 H                 -3.90026200   -2.24079300    0.62980200
 N                 -1.93126000    0.41812900   -0.01478600
 H                 -2.54573500    2.31376200   -0.54948700
 H                 -1.54042400   -1.54370600    0.53941600

44
NiHL2   SCF Done:  E(UM06) =  -1129.77112902
 Ni                 0.00144200   -1.26941600   -0.22201400
 C                 -6.53929500    1.58597300   -0.58611000
 C                 -7.88045700    1.96066500   -0.51251400
 C                 -8.78701800    1.19018700    0.22030400
 C                 -8.34241300    0.03982600    0.87700700
 C                 -7.00270300   -0.33954800    0.79995500
 C                 -6.07917300    0.42862800    0.06796200
 H                 -5.84938800    2.18213500   -1.17641900
 H                 -8.21825200    2.85259700   -1.03339800
 H                 -9.83157600    1.48385300    0.27905100
 H                 -9.03824100   -0.56159000    1.45582600
 H                 -6.66667600   -1.22455400    1.33240300
 C                 -4.65367500    0.02866100   -0.01100700
 C                 -4.25948100   -1.32009200   -0.00447300
 C                 -3.62235500    0.98003100   -0.09707000
 C                 -2.91386600   -1.65367400   -0.07856500
 H                 -4.99478500   -2.11681500    0.03422000
 C                 -2.30025300    0.56540100   -0.16759500
 H                 -3.83994700    2.04267500   -0.08662600
 N                 -1.92902200   -0.73418200   -0.15834400
 H                 -2.59116600   -2.68920300   -0.08540600
 H                 -1.49834600    1.29481600   -0.23050900
 C                  6.46784100    1.76217800   -0.18988400
 C                  6.07807800    0.43851100    0.08321500
 C                  7.07100600   -0.49565100    0.42950500
 C                  8.41086300   -0.11620700    0.50363000
 C                  8.78526700    1.20148500    0.22807500
 C                  7.80891200    2.13828100   -0.12073100
 H                  5.72158800    2.49481100   -0.48341600
 H                  6.79036600   -1.51759500    0.66753800
 H                  9.16213200   -0.84991500    0.78309900
 H                  9.82974500    1.49594100    0.28424000
 H                  8.09151900    3.16333100   -0.34515400
 C                  4.65299200    0.03668400    0.01106400
 C                  4.26489800   -1.24723000   -0.40736800
 C                  3.61696800    0.91961100    0.36190700
 C                  2.91985100   -1.58781700   -0.45542300
 H                  5.00268400   -1.98012500   -0.71650100
 C                  2.29574800    0.50298000    0.28499300
 H                  3.83283900    1.92114300    0.71846900
 N                  1.93048400   -0.73460300   -0.11695900
 H                  2.60048000   -2.57388300   -0.77536000
 H                  1.49029200    1.17562100    0.56382200
 H                  0.00571900   -2.88140600   -0.46360200

23
Ph2Zn   SCF Done:  E(RM06) =  -690.23490013
 Zn                 0.00000000    0.00000000   -0.00010700
 C                  0.00000000    1.97779100   -0.00008100
 C                  0.84896600    2.71855100   -0.84869400
 C                 -0.84889200    2.71850300    0.84865600
 C                  0.85362200    4.11770700   -0.85317600
 H                  1.52661800    2.20005800   -1.52620700
 C                 -0.85341400    4.11765500    0.85335200
 H                 -1.52658900    2.19996700    1.52609100
 C                  0.00014300    4.82198600    0.00014600
 H                  1.52187700    4.65748200   -1.52115700
 H                 -1.52160800    4.65739700    1.52142100
 H                  0.00020400    5.90952400    0.00024100
 C                  0.00000000   -1.97779100   -0.00008100
 C                 -0.84896600   -2.71855100   -0.84869400
 C                  0.84889200   -2.71850300    0.84865600
 C                 -0.85362200   -4.11770700   -0.85317600
 H                 -1.52661800   -2.20005800   -1.52620700
 C                  0.85341400   -4.11765500    0.85335200
 H                  1.52658900   -2.19996700    1.52609100
 C                 -0.00014300   -4.82198600    0.00014600
 H                 -1.52187700   -4.65748200   -1.52115700
 H                  1.52160800   -4.65739700    1.52142100
 H                 -0.00020400   -5.90952400    0.00024100

13
PhZnCl   SCF Done:  E(RM06) =  -918.97513138
 C                 -2.87562500    1.24041400    0.01853300
 C                 -1.47798200    1.19629300   -0.01813100
 C                 -0.78490400   -0.02942400   -0.03276200
 C                 -1.54631400   -1.21304600   -0.01194000
 C                 -2.94457800   -1.17438400    0.02465300
 C                 -3.61199700    0.05325000    0.04096600
 H                 -3.38733400    2.20014200    0.03123600
 H                 -0.92851500    2.13549700   -0.03300200
 H                 -1.05324900   -2.18299700   -0.02193800
 H                 -3.51204100   -2.10216700    0.04197300
 H                 -4.69837500    0.08466400    0.07195800
 Zn                 1.17492700   -0.04682700   -0.03759600
 Cl                 3.39883000    0.04888600    0.05351300
 
22
Ph-Ph   SCF Done:  E(RM06) =   -463.05376102
 C                 -2.86245600   -1.14621800    0.37667600
 C                 -1.46722300   -1.14587600    0.37720600
 C                 -0.74362300    0.00009100   -0.00002200
 C                 -1.46732300    1.14594200   -0.37718100
 C                 -2.86259700    1.14613600   -0.37662700
 C                 -3.56725500   -0.00006700   -0.00001400
 H                 -3.39939600   -2.04176500    0.67911800
 H                 -0.93242000   -2.03658800    0.69526300
 H                 -0.93270100    2.03678000   -0.69518900
 H                 -3.39959200    2.04165800   -0.67906000
 H                 -4.65410000   -0.00013800   -0.00001200
 C                  0.74362300    0.00009200    0.00001800
 C                  1.46732200    1.14594200    0.37718200
 C                  1.46722400   -1.14587700   -0.37720400
 C                  2.86259600    1.14613700    0.37662700
 H                  0.93270100    2.03677800    0.69519500
 C                  2.86245600   -1.14621800   -0.37667500
 H                  0.93242200   -2.03658900   -0.69526000
 C                  3.56725500   -0.00006500    0.00001200
 H                  3.39959100    2.04165700    0.67906400
 H                  3.39939700   -2.04176600   -0.67911600
 H                  4.65410000   -0.00013700    0.00001100

21
4-PhPy   SCF Done:  E(RM06) =  -479.09655647
 C                 -2.85296200   -1.15717900    0.34495900
 C                 -1.45813900   -1.15832600    0.34307200
 C                 -0.73843900    0.00000100    0.00000000
 C                 -1.45814000    1.15832600   -0.34307200
 C                 -2.85296300    1.15717800   -0.34495900
 C                 -3.55604900    0.00000000    0.00000000
 H                 -3.39068900   -2.06008800    0.62214000
 H                 -0.92270700   -2.05787100    0.63327800
 H                 -0.92270800    2.05787100   -0.63327900
 H                 -3.39069000    2.06008700   -0.62214000
 H                 -4.64279000   -0.00000100    0.00000000
 C                  0.74613900    0.00000000    0.00000000
 C                  1.48466600    1.13824200    0.36311500
 C                  1.48466500   -1.13824200   -0.36311500
 C                  2.87677400    1.08702900    0.34602100
 H                  0.98490200    2.04922000    0.67724400
 C                  2.87677400   -1.08702900   -0.34602100
 H                  0.98490100   -2.04922000   -0.67724300
 N                  3.58238400    0.00000000    0.00000000
 H                  3.45457000    1.96506100    0.63090600
 H                  3.45456900   -1.96506200   -0.63090600

3
ZnCl2   SCF Done:  E(RM06) =  -1147.70070108
 Zn                 0.00000000    0.00000000    0.00000000
 Cl                 0.00000000    0.00000000    2.20626300
 Cl                 0.00000000    0.00000000   -2.20626300

23 
cyclohexenyl triflate         SCF Done:  E(RM06) =  -1195.29209409
 C                  3.65216400   -0.83312200   -0.13576000
 C                  2.18420200   -1.29612200   -0.17103500
 C                  1.27913300   -0.13666200   -0.46212100
 C                  1.60489700    1.15415600   -0.43115400
 C                  2.98482100    1.60955700   -0.02982800
 C                  3.79997400    0.48714600    0.63217500
 H                  4.01002000   -0.69647700   -1.16512600
 H                  2.04021900   -2.06607100   -0.93979300
 H                  0.86897800    1.90512400   -0.70543700
 H                  3.50621200    1.98636800   -0.92307900
 H                  3.44941100    0.34603500    1.66363000
 O                 -0.03025500   -0.50031700   -0.92783300
 S                 -1.20821500   -0.85959600    0.13481900
 O                 -2.01656900   -1.90989800   -0.46399200
 O                 -0.69569800   -0.95089000    1.49548100
 C                 -2.21353200    0.71223200    0.02268200
 F                 -1.48990900    1.74434900    0.45633400
 F                 -3.29173000    0.56957500    0.79184500
 F                 -2.58199100    0.92010500   -1.23781000
 H                  2.89578800    2.46940500    0.64707100
 H                  4.85478900    0.77962100    0.69033100
 H                  4.27049500   -1.61637900    0.31680500
 H                  1.89843400   -1.75462000    0.78616300

8
-OTf   SCF Done:  E(RM06) =  -961.550777269
 O                 -1.24054400    0.58723600    1.32024200
 S                 -0.91539000   -0.00006400   -0.00002500
 O                 -1.24004500   -1.43721800   -0.15144300
 O                 -1.24046200    0.84967500   -1.16883500
 C                  0.94226300    0.00012800    0.00001300
 F                  1.43539300    1.24879200    0.12657400
 F                  1.43569500   -0.51470800   -1.14450700
 F                  1.43569800   -0.73378200    1.01800100
 
20
PhZnOTf   SCF Done:  E(RM06) =  -1420.14079970
 Zn                 0.72678500   -0.54879900   -0.17596900
 C                  2.60817900   -0.09498500   -0.03303900
 C                  3.60649700   -0.99302600   -0.45258100
 C                  3.00768400    1.16289600    0.45425500
 C                  4.95964000   -0.64511400   -0.38740200
 H                  3.33725400   -1.97423700   -0.83717100
 C                  4.36010900    1.51275100    0.52011600
 H                  2.26506100    1.88473500    0.78704000
 C                  5.33825300    0.60906600    0.09796500
 H                  5.71642000   -1.35255100   -0.71815100
 H                  4.64784300    2.49084400    0.89849400
 H                  6.38969400    0.88112300    0.14587200
 O                 -1.75076200   -0.21183500    1.76554700
 S                 -2.26529300   -0.66091600    0.46400900
 O                 -1.13048900   -1.01503000   -0.52735900
 O                 -3.33555100   -1.65508300    0.42002800
 C                 -2.94302500    0.86769700   -0.35179600
 F                 -3.92124000    1.37939700    0.39866400
 F                 -3.42195300    0.57736600   -1.56277600
 F                 -1.96844400    1.78196800   -0.47722100

68
1INa   SCF Done:  E(RM06) =  -2739.95145668
 Ni                 0.25605200    0.08117700   -1.42520600
 Cl                 1.59867600    1.79391500   -1.91566400
 Cl                 1.79624000   -1.45060900   -1.92852400
 C                 -2.73566300   -3.44948100   -0.37389900
 C                 -2.06099500   -2.72931000    0.62634200
 C                 -1.20017800   -1.69727200    0.28137200
 C                 -1.60782700   -2.02587500   -1.97296800
 C                 -2.48691300   -3.06439600   -1.70262900
 C                 -3.66034000   -4.55987500   -0.04370700
 C                 -3.42159500   -5.38642200    1.06910100
 C                 -4.29128100   -6.43193300    1.37713800
 C                 -5.41779300   -6.66670900    0.58452600
 C                 -5.66700700   -5.85098700   -0.52219300
 C                 -4.79498100   -4.80933800   -0.83640500
 H                 -2.21464700   -2.95176700    1.67649400
 H                 -0.67326900   -1.13082400    1.04125300
 H                 -1.38551200   -1.73138200   -2.99250400
 H                 -2.94921600   -3.58632400   -2.53317600
 H                 -2.53726400   -5.22961100    1.67989700
 H                 -4.08451700   -7.06730600    2.23399000
 H                 -6.09596200   -7.48031400    0.82695900
 H                 -6.54423500   -6.02238600   -1.14006300
 H                 -5.01006900   -4.17033500   -1.68791100
 N                 -0.97317200   -1.34737400   -0.99826800
 C                 -3.13298200    3.21660100   -0.33290900
 C                 -3.10890900    2.55565900   -1.57297700
 C                 -2.10629100    1.63832100   -1.85201100
 C                 -1.13234400    1.97202400    0.22091100
 C                 -2.10633800    2.89590600    0.57140800
 C                 -4.18650400    4.20327000    0.00359800
 C                 -4.73913100    5.03084100   -0.99029900
 C                 -5.72659500    5.96213600   -0.67102400
 C                 -6.18480000    6.07857100    0.64385500
 C                 -5.64593800    5.25947900    1.63941100
 C                 -4.65314200    4.33258500    1.32405600
 H                 -3.87698600    2.73276500   -2.31777200
 H                 -2.07491500    1.11435400   -2.80116800
 H                 -0.32094900    1.72875400    0.89776000
 H                 -2.04025600    3.38146700    1.53880400
 H                 -4.37504700    4.96571300   -2.01158100
 H                 -6.13372000    6.60152600   -1.44954200
 H                 -6.95616200    6.80282600    0.89102000
 H                 -6.00172800    5.33838800    2.66306900
 H                 -4.25596600    3.68814600    2.10302800
 N                 -1.13044900    1.34755400   -0.97179800
 Zn                 4.38054500    0.14220600    1.11845300
 C                  6.02623800    0.13891700    0.02675800
 C                  7.29033200   -0.07982200    0.61386300
 C                  6.00437800    0.35155300   -1.36736200
 C                  8.46782900   -0.08680400   -0.14247900
 H                  7.36837100   -0.25041200    1.68736700
 C                  7.17509100    0.34787000   -2.13372600
 H                  5.05650600    0.52243500   -1.87474600
 C                  8.41218900    0.12780900   -1.52203200
 H                  9.42626100   -0.25945900    0.34342200
 H                  7.12117700    0.51506400   -3.20766000
 H                  9.32407500    0.12335600   -2.11491000
 C                  2.81481800    0.14894700    2.32922100
 C                  2.21389000   -1.04747200    2.77369800
 C                  2.26582200    1.35136400    2.82326600
 C                  1.12881100   -1.04913200    3.65924600
 H                  2.59604800   -2.00695700    2.42747700
 C                  1.18032400    1.36399700    3.70808200
 H                  2.69094600    2.30672100    2.51797700
 C                  0.60793300    0.16005500    4.12971100
 H                  0.69569200   -1.99229300    3.98687400
 H                  0.78745800    2.31080800    4.07365600
 H                 -0.23080700    0.16397100    4.82214500 
 
68
3INa   SCF Done:  E(UM06) =  -2739.96539878 
 Ni                 1.07297500   -0.51386700    1.91532500
 Cl                -0.47556000   -1.86174600    0.90511900
 C                  5.26043100   -1.37921400   -0.39431900
 C                  5.03748900   -0.18956500    0.32114400
 C                  3.81843800    0.02483600    0.94649800
 C                  3.00719500   -2.01315400    0.21667400
 C                  4.20022100   -2.30041200   -0.43140600
 C                  6.54915600   -1.64697900   -1.07510500
 C                  7.29588600   -0.59578900   -1.63682900
 C                  8.50607400   -0.84927000   -2.28128600
 C                  8.99565600   -2.15504500   -2.36922800
 C                  8.26500500   -3.20719900   -1.81105800
 C                  7.05068500   -2.95726800   -1.17293200
 H                  5.81576000    0.55959700    0.41641400
 H                  3.63373000    0.93072600    1.51382300
 H                  2.17065400   -2.70284100    0.19014800
 H                  4.28690200   -3.23096300   -0.98154000
 H                  6.91609100    0.42078500   -1.59162600
 H                  9.06437300   -0.02639700   -2.71931300
 H                  9.94031700   -2.35128600   -2.86911300
 H                  8.64272400   -4.22442800   -1.86749400
 H                  6.50280300   -3.78054800   -0.72402500
 N                  2.80972400   -0.86745100    0.89760400
 C                 -0.06870500    3.91001200    0.27523600
 C                  0.14334200    3.67110100    1.64349800
 C                  0.49238000    2.40133500    2.08088000
 C                  0.44688900    1.57411600   -0.07814800
 C                  0.09894800    2.81499600   -0.59023100
 C                 -0.45937700    5.24735000   -0.22962400
 C                 -1.28085500    6.09100500    0.53985700
 C                 -1.65536400    7.34643200    0.06229900
 C                 -1.21001800    7.78458500   -1.18753400
 C                 -0.39096500    6.95668300   -1.95973900
 C                 -0.02179600    5.69753300   -1.48806300
 H                  0.05714500    4.47095000    2.37096000
 H                  0.66770100    2.19422800    3.13095000
 H                  0.56055500    0.71324400   -0.72796800
 H                 -0.07264200    2.91382500   -1.65631100
 H                 -1.65052000    5.75320600    1.50372100
 H                 -2.29956400    7.98036800    0.66545200
 H                 -1.49992200    8.76424500   -1.55761300
 H                 -0.03485600    7.29275000   -2.92977000
 H                  0.62963900    5.07039000   -2.08978000
 N                  0.64339600    1.36050700    1.23819500
 Zn                -4.55394200   -1.79840900   -0.70264100
 C                 -4.38698600    0.15167300   -0.88480800
 C                 -4.11213200    0.97141700    0.23018500
 C                 -4.53570500    0.80418500   -2.12644500
 C                 -3.98915400    2.36056100    0.11614800
 H                 -3.98678400    0.52312200    1.21499300
 C                 -4.41355700    2.19260200   -2.25384000
 H                 -4.75147800    0.22299300   -3.02254500
 C                 -4.13836200    2.97596500   -1.12990900
 H                 -3.77548100    2.96160300    0.99769100
 H                 -4.53385100    2.66246600   -3.22808300
 H                 -4.03979000    4.05502200   -1.22302700
 C                 -4.76156500   -3.74573200   -0.53881300
 C                 -6.02142600   -4.33049500   -0.29064600
 C                 -3.67014100   -4.62990000   -0.66842300
 C                 -6.18696600   -5.71522600   -0.17647900
 H                 -6.90134400   -3.69713000   -0.18126100
 C                 -3.82270300   -6.01624400   -0.55696700
 H                 -2.67235100   -4.23588200   -0.85638900
 C                 -5.08465300   -6.56336600   -0.31031800
 H                 -7.17372700   -6.13171100    0.01618400
 H                 -2.95783400   -6.66848900   -0.66045800
 H                 -5.20773600   -7.64039300   -0.22213500
 Cl                 1.73017300   -0.25587100    4.08582400
 
68
1TSa   SCF Done:  E(RM06) =  -2739.93652082
 Ni                -0.63865400   -0.45596000   -0.16237100
 Cl                -1.86650100   -2.28676600    0.24708600
 Cl                -2.12136900    0.14042700   -2.16558800
 C                  2.27079100    3.28462500   -0.50193500
 C                  2.05672000    2.59130500    0.70231300
 C                  1.17966100    1.51928500    0.74063100
 C                  0.69674700    1.74440200   -1.51096800
 C                  1.56195900    2.82377300   -1.62340500
 C                  3.19208000    4.44199800   -0.58019700
 C                  3.35253800    5.30524300    0.51866900
 C                  4.21495100    6.39821100    0.44364400
 C                  4.93741300    6.64461000   -0.72671800
 C                  4.78882600    5.79237800   -1.82408800
 C                  3.92118800    4.70324200   -1.75418100
 H                  2.58247900    2.86736000    1.60963800
 H                  1.00604900    0.97618400    1.66222800
 H                  0.12051500    1.39018100   -2.35604300
 H                  1.65486400    3.31537400   -2.58551000
 H                  2.77974600    5.13717100    1.42605300
 H                  4.31751300    7.06132100    1.29826300
 H                  5.61122200    7.49516900   -0.78329500
 H                  5.35183400    5.97312800   -2.73566800
 H                  3.82894900    4.03755400   -2.60727800
 N                  0.49884800    1.09791800   -0.34513200
 C                  3.25747200   -3.17485600    0.07316600
 C                  2.75471300   -2.68487000   -1.14410500
 C                  1.62492600   -1.88010900   -1.15669100
 C                  1.43229000   -2.00405100    1.14787700
 C                  2.55931100   -2.80784900    1.23662800
 C                  4.46187600   -4.03579900    0.12678300
 C                  4.74308700   -4.94167800   -0.91173500
 C                  5.87480600   -5.75431100   -0.85759300
 C                  6.74879300   -5.67143400    0.22949400
 C                  6.48181100   -4.77257500    1.26548000
 C                  5.34677200   -3.96420900    1.21753300
 H                  3.24727800   -2.90725300   -2.08412700
 H                  1.22545800   -1.48921200   -2.08602100
 H                  0.86934000   -1.72890200    2.03238900
 H                  2.86854900   -3.16722700    2.21200600
 H                  4.05924100   -5.03191400   -1.75066000
 H                  6.07031000   -6.45704500   -1.66287700
 H                  7.63178700   -6.30343200    0.26912200
 H                  7.16038400   -4.69677100    2.11073700
 H                  5.16054300   -3.25537800    2.01921400
 N                  0.97047500   -1.54126400   -0.02950700
 Zn                -3.50960300   -0.03764700    0.02975800
 C                 -5.35369400   -0.64173900   -0.37343200
 C                 -6.37378500   -0.56189900    0.59769400
 C                 -5.71801600   -1.17657100   -1.62559200
 C                 -7.68082300   -0.99208200    0.34002300
 H                 -6.15149400   -0.15586100    1.58450100
 C                 -7.02018900   -1.61103100   -1.89647700
 H                 -4.96811600   -1.25771800   -2.41098300
 C                 -8.00796200   -1.51945600   -0.91174300
 H                 -8.44213500   -0.91523200    1.11429800
 H                 -7.26447400   -2.02061500   -2.87501900
 H                 -9.02176500   -1.85558600   -1.11799300
 C                 -2.25160200    0.93430300    1.29374300
 C                 -2.11361900    2.33477500    1.14527400
 C                 -1.91863400    0.40371900    2.56147800
 C                 -1.67693100    3.15444000    2.18892500
 H                 -2.35436700    2.79890000    0.18973100
 C                 -1.46721900    1.21249100    3.61260500
 H                 -2.02526900   -0.66531200    2.73542600
 C                 -1.34606900    2.59216200    3.42755400
 H                 -1.59461700    4.22925000    2.04085100
 H                 -1.22271700    0.76862400    4.57567900
 H                 -1.00328100    3.22606000    4.24208300

68
3TSa   SCF Done:  E(UM06) =  -2739.96420549 
 Ni                -0.68383300   -0.31926400    0.32201300
 Cl                -1.93917600   -1.77829100    1.63237700
 Cl                -1.61560900   -0.51403200   -1.81587200
 C                  2.57657700    3.24064700   -0.40802100
 C                  2.13076000    2.89294800    0.87863700
 C                  1.16574100    1.90802400    1.03454100
 C                  1.04330300    1.56517600   -1.24494800
 C                  2.00002300    2.54204700   -1.48292400
 C                  3.60254400    4.28975600   -0.61755100
 C                  3.68935900    5.39217000    0.25183600
 C                  4.65401500    6.37948600    0.05498400
 C                  5.55332600    6.28158900   -1.00987100
 C                  5.47861200    5.19053500   -1.87950700
 C                  4.51056400    4.20529200   -1.68833900
 H                  2.54255600    3.36921200    1.76162300
 H                  0.80705400    1.63553600    2.02201400
 H                  0.57926400    1.01444500   -2.05617600
 H                  2.27286800    2.76837700   -2.50800300
 H                  2.98171500    5.49303100    1.06970800
 H                  4.69866700    7.22913300    0.73091200
 H                  6.30620400    7.05032000   -1.16126600
 H                  6.17816500    5.10274100   -2.70633800
 H                  4.47910000    3.35173400   -2.35920500
 N                  0.62255700    1.24711500   -0.00575600
 C                  3.06542700   -3.49244900    0.15903800
 C                  2.23911100   -3.28794600   -0.95834100
 C                  1.18950000   -2.38078600   -0.89086900
 C                  1.69796600   -1.85412100    1.29620900
 C                  2.76482100   -2.74111600    1.30889300
 C                  4.19513500   -4.45205200    0.12907400
 C                  4.12807700   -5.61821800   -0.65432300
 C                  5.19218700   -6.51893300   -0.68158200
 C                  6.34484000   -6.26906100    0.06765500
 C                  6.42426200   -5.11344500    0.84899400
 C                  5.35878600   -4.21467800    0.88259700
 H                  2.41676400   -3.81445200   -1.88993000
 H                  0.53659400   -2.21016000   -1.74010800
 H                  1.44474800   -1.28123700    2.18312100
 H                  3.33633800   -2.86348300    2.22248900
 H                  3.22932300   -5.83622600   -1.22368500
 H                  5.11808700   -7.41961400   -1.28491500
 H                  7.17466200   -6.97022400    0.04359200
 H                  7.31938200   -4.90730400    1.42960900
 H                  5.44178600   -3.31026300    1.47824100
 N                  0.91679600   -1.66741600    0.21601700
 Zn                -3.71776700    0.16131300    0.05262200
 C                 -5.35350300   -0.74876000   -0.55583900
 C                 -5.83209400   -0.63078200   -1.87706200
 C                 -6.13420400   -1.51816800    0.33180100
 C                 -7.01895200   -1.24444100   -2.29271000
 H                 -5.26770500   -0.05347100   -2.60844800
 C                 -7.32264800   -2.13683500   -0.07173000
 H                 -5.81090700   -1.64775400    1.36394400
 C                 -7.76990600   -2.00006400   -1.38837200
 H                 -7.35674400   -1.13380600   -3.32140100
 H                 -7.89800400   -2.72556000    0.64023400
 H                 -8.69284200   -2.47924300   -1.70715000
 C                 -2.58036100    1.58373600    0.88817400
 C                 -2.34206100    2.76334800    0.14357500
 C                 -2.40876400    1.68344400    2.28785000
 C                 -1.96203000    3.96349500    0.75032500
 H                 -2.45262300    2.74631400   -0.93972900
 C                 -2.02301200    2.87859700    2.90802300
 H                 -2.58204000    0.80705600    2.90881200
 C                 -1.80083200    4.02356100    2.13889600
 H                 -1.79446700    4.85182000    0.14487100
 H                 -1.90377900    2.91698800    3.98895300
 H                 -1.50739200    4.95572100    2.61609700 
 
68
1INb   SCF Done:  E(RM06) =  -2739.96884342  
 Ni                -0.33631900   -0.16036800   -0.58149200
 Cl                -2.02750900    1.33303200   -0.82907500
 Cl                -2.29014300    0.72587300    2.86004500
 C                  3.27745400   -3.14615500    0.11015400
 C                  2.64338800   -3.05114700   -1.14028200
 C                  1.57228700   -2.18658100   -1.31511900
 C                  1.70547700   -1.47635900    0.88177500
 C                  2.77197100   -2.32688700    1.13388000
 C                  4.41804100   -4.06379300    0.33876500
 C                  4.49804400   -5.29329000   -0.33935800
 C                  5.57069700   -6.15689000   -0.12031100
 C                  6.58535500   -5.80554300    0.77385000
 C                  6.51838100   -4.58536900    1.45149400
 C                  5.44323100   -3.72328200    1.23932800
 H                  2.98608100   -3.63583200   -1.98701700
 H                  1.06192400   -2.11383300   -2.26856300
 H                  1.30437000   -0.83785400    1.66117400
 H                  3.18840400   -2.35977900    2.13467200
 H                  3.70432500   -5.58753500   -1.01971500
 H                  5.61038300   -7.10769400   -0.64473500
 H                  7.42188000   -6.47831200    0.94205000
 H                  7.30681200   -4.30100900    2.14299800
 H                  5.41234000   -2.76902800    1.75709200
 N                  1.10691000   -1.39988000   -0.32429700
 C                  2.71343200    3.59658700   -0.30676800
 C                  1.74013300    3.36924800    0.68105000
 C                  0.89192500    2.27434100    0.58231300
 C                  1.89894700    1.58598500   -1.37457100
 C                  2.77415400    2.66331900   -1.35547300
 C                  3.62706900    4.76291300   -0.25089500
 C                  3.19680300    5.98709200    0.29144600
 C                  4.05364900    7.08648300    0.33369400
 C                  5.35722400    6.98171700   -0.15823700
 C                  5.79799800    5.76957700   -0.69575100
 C                  4.94071000    4.67093100   -0.74496100
 H                  1.64488100    4.03126100    1.53494100
 H                  0.12389200    2.09318000    1.32727900
 H                  1.93471500    0.85736600   -2.17874900
 H                  3.48121400    2.78204800   -2.16934500
 H                  2.17902300    6.08785100    0.65691800
 H                  3.69968700    8.02753000    0.74580000
 H                  6.02460200    7.83857300   -0.12364600
 H                  6.81257600    5.67691100   -1.07373100
 H                  5.30096800    3.72872400   -1.14781500
 N                  0.96367400    1.38568600   -0.42730800
 Zn                -3.63844300    0.69970200    1.03683300
 C                 -5.48441400    0.50864200    0.36110300
 C                 -6.56071000    0.28703200    1.24355700
 C                 -5.78459900    0.58219900   -1.01243000
 C                 -7.87343300    0.14542500    0.77997300
 H                 -6.38031500    0.22122800    2.31549300
 C                 -7.09379800    0.44148100   -1.48562900
 H                 -4.98477900    0.74954300   -1.73108600
 C                 -8.14299500    0.22264300   -0.58885400
 H                 -8.68373500   -0.02469200    1.48613000
 H                 -7.29452200    0.50148300   -2.55345900
 H                 -9.16167800    0.11273100   -0.95367000
 C                 -1.53888700   -1.62554600   -0.77870700
 C                 -1.87762400   -2.45893400    0.30326200
 C                 -2.11844900   -1.91935400   -2.02687700
 C                 -2.76714100   -3.53168800    0.15075900
 H                 -1.44730200   -2.27722500    1.28672700
 C                 -2.99569900   -2.99872900   -2.18952500
 H                 -1.89702100   -1.29435400   -2.89081700
 C                 -3.32775000   -3.80755700   -1.09884100
 H                 -3.01569100   -4.15269500    1.00928000
 H                 -3.42696600   -3.20131500   -3.16809400
 H                 -4.01507100   -4.64116000   -1.22144000

68
3INb   SCF Done:    E(UM06) =  -2739.96745673
 Ni                -0.73804900   -0.16024600    0.12202000
 Cl                -2.09021600   -2.00902300    1.18992100
 Cl                -1.44066500   -0.34109600   -2.12255200
 C                  2.79881800    3.25331600   -0.38262100
 C                  2.12505200    3.06847200    0.83636000
 C                  1.09969600    2.13623100    0.92571800
 C                  1.34877100    1.53926800   -1.28629900
 C                  2.37597200    2.45746600   -1.46070000
 C                  3.89880500    4.23710700   -0.52402000
 C                  3.88312600    5.44177300    0.20149400
 C                  4.91769400    6.36700000    0.06584600
 C                  5.98924000    6.10299700   -0.79115000
 C                  6.01773500    4.90825300   -1.51513400
 C                  4.98100300    3.98458000   -1.38613600
 H                  2.40424800    3.63078900    1.72091700
 H                  0.56277000    1.99236900    1.85782200
 H                  1.00351100    0.91887800   -2.10622500
 H                  2.82695400    2.56164900   -2.44163500
 H                  3.04474000    5.66834900    0.85391500
 H                  4.88356800    7.29731600    0.62629500
 H                  6.79615200    6.82343600   -0.89442600
 H                  6.85093200    4.69145900   -2.17811400
 H                  5.02471000    3.05063900   -1.93915800
 N                  0.71134200    1.37268200   -0.11258600
 C                  2.88594700   -3.51534400    0.14484100
 C                  1.87441500   -3.53460200   -0.82970800
 C                  0.89162700   -2.55342900   -0.83124700
 C                  1.82528800   -1.52141100    1.00547500
 C                  2.83791500   -2.46813100    1.08088100
 C                  3.95027100   -4.54692100    0.18322400
 C                  3.67980900   -5.87231200   -0.20187000
 C                  4.68103000   -6.84219000   -0.16334100
 C                  5.97131000   -6.50504200    0.25366400
 C                  6.25323600   -5.19089700    0.63572300
 C                  5.25185100   -4.22090400    0.60433100
 H                  1.85649800   -4.29811600   -1.59999800
 H                  0.10157400   -2.54657300   -1.57409600
 H                  1.77827100   -0.70628800    1.72169200
 H                  3.56961500   -2.39784000    1.87872700
 H                  2.67559500   -6.15131600   -0.50777400
 H                  4.45086400   -7.86350500   -0.45438700
 H                  6.75146600   -7.26100100    0.28085500
 H                  7.25594300   -4.91822800    0.95371800
 H                  5.48790600   -3.19813300    0.88412300
 N                  0.85996700   -1.55359800    0.06827100
 Zn                -3.52813300   -0.19067900    0.23662100
 C                 -5.36051600   -0.56956500   -0.39645500
 C                 -6.23921900    0.47823900   -0.73878000
 C                 -5.85100600   -1.88316300   -0.53532400
 C                 -7.53831600    0.23219200   -1.19721000
 H                 -5.91009300    1.51306900   -0.65053200
 C                 -7.14782800   -2.14098200   -0.99302900
 H                 -5.21148700   -2.72824100   -0.28519400
 C                 -7.99629900   -1.08157500   -1.32577200
 H                 -8.19116500    1.06423000   -1.45400900
 H                 -7.49536600   -3.16763400   -1.09086700
 H                 -9.00487000   -1.27816200   -1.68230500
 C                 -2.21501100    1.31537300    0.88976400
 C                 -2.33016300    2.53677500    0.18152900
 C                 -2.15073200    1.40994600    2.30172100
 C                 -2.36287800    3.77070700    0.83323000
 H                 -2.38308400    2.51529500   -0.90540000
 C                 -2.17263300    2.64246300    2.96649400
 H                 -2.08879700    0.49791300    2.89364400
 C                 -2.27907700    3.82453800    2.23018400
 H                 -2.45386100    4.69016700    0.25936000
 H                 -2.11760900    2.67939900    4.05219400
 H                 -2.30340800    4.78438800    2.74051400

68
1TSb   SCF Done:    E(RM06) =  -2739.94813554
 Ni                -0.74710100   -0.68324700   -0.03604600
 Cl                -1.97682800   -0.62837400   -2.51585700
 C                  0.91950200    3.85767400   -0.24130500
 C                  0.72311000    3.15625000    0.96102500
 C                  0.20919000    1.86808400    0.93454300
 C                  0.05706900    1.89429200   -1.36536100
 C                  0.56795300    3.18462100   -1.42295300
 C                  1.46832300    5.23454000   -0.25794900
 C                  1.19167200    6.13016500    0.79069500
 C                  1.70650400    7.42596000    0.77396700
 C                  2.51202200    7.84893300   -0.28651800
 C                  2.79657400    6.96762300   -1.33281900
 C                  2.27759400    5.67343200   -1.32121400
 H                  0.98676300    3.59817500    1.91581300
 H                  0.05726700    1.31579900    1.85649100
 H                 -0.23987300    1.36699800   -2.26438400
 H                  0.66477700    3.66541600   -2.39041700
 H                  0.54883900    5.82075700    1.60968000
 H                  1.47306100    8.10727700    1.58762500
 H                  2.91449700    8.85817300   -0.29783200
 H                  3.42791300    7.28572700   -2.15802700
 H                  2.52336900    4.99187500   -2.13028700
 N                 -0.12580500    1.23273100   -0.20661100
 C                  3.77265900   -2.10015200    0.07019100
 C                  3.03421200   -1.99005300   -1.12046900
 C                  1.70899600   -1.58255400   -1.08421800
 C                  1.76886300   -1.37556200    1.21996500
 C                  3.09723700   -1.77484500    1.25879700
 C                  5.18686100   -2.54240700    0.07059000
 C                  5.65081000   -3.45858600   -0.89074500
 C                  6.98047200   -3.87780400   -0.88965600
 C                  7.87211900   -3.38531500    0.06681000
 C                  7.42399400   -2.47281700    1.02545000
 C                  6.09306700   -2.05710400    1.03057900
 H                  3.48706000   -2.20202400   -2.08268500
 H                  1.12417500   -1.49395900   -1.99330600
 H                  1.22973200   -1.14233800    2.13077300
 H                  3.58855200   -1.85751400    2.22195200
 H                  4.96233100   -3.86494500   -1.62600900
 H                  7.31857300   -4.59395700   -1.63355400
 H                  8.90877200   -3.71076800    0.06533600
 H                  8.11269100   -2.07922200    1.76804500
 H                  5.76293200   -1.33194400    1.76878400
 N                  1.07871800   -1.27578600    0.06757500
 Zn                -3.68710000   -0.77026200   -0.81244200
 C                 -3.35352500    0.48104100    0.71032800
 C                 -3.32369300    1.86752400    0.44313900
 C                 -3.43075900    0.09577800    2.06506400
 C                 -3.36785800    2.81744200    1.46812100
 H                 -3.26587900    2.21865200   -0.58559700
 C                 -3.46585200    1.03856300    3.09973600
 H                 -3.46973500   -0.95939400    2.32501100
 C                 -3.43462400    2.40356200    2.80252900
 H                 -3.35186800    3.87831600    1.22760300
 H                 -3.52817800    0.70744200    4.13432600
 H                 -3.46847700    3.13919900    3.60278300
 Cl                -5.37355300   -2.03152200   -1.64956100
 C                 -1.29088000   -2.44456700    0.44120100
 C                 -1.60665000   -3.45719700   -0.48371600
 C                 -1.35956300   -2.77318900    1.80961300
 C                 -2.00549900   -4.73196000   -0.05946500
 H                 -1.55655400   -3.25050000   -1.54926800
 C                 -1.76220400   -4.04352900    2.23872700
 H                 -1.10014800   -2.03164100    2.56391000
 C                 -2.08849500   -5.02884500    1.30277200
 H                 -2.25344100   -5.49068900   -0.79876700
 H                 -1.81548000   -4.26300100    3.30326900
 H                 -2.39897100   -6.01750100    1.63193000

68
3TSb   SCF Done:    E(UM06) =  -2739.95061647 
 Ni                 0.93860700   -0.70249200    0.00245800
 Cl                 1.68480700   -2.57984700   -1.43828500
 C                 -1.23596500    3.70861200    0.09703000
 C                 -0.58590000    3.25128400   -1.06130800
 C                  0.09460400    2.04121300   -1.04289400
 C                 -0.45605100    1.68550200    1.16736500
 C                 -1.14937000    2.88604200    1.23455000
 C                 -1.97839200    4.99168000    0.11413300
 C                 -1.54739700    6.08093700   -0.66462300
 C                 -2.24080300    7.29039200   -0.64243600
 C                 -3.38135500    7.43204000    0.15212900
 C                 -3.82501700    6.35445600    0.92304100
 C                 -3.12905200    5.14604800    0.90774700
 H                 -0.61950000    3.82045500   -1.98379200
 H                  0.60518100    1.68161600   -1.92959200
 H                 -0.34698200    1.03035100    2.02582800
 H                 -1.59740300    3.18517300    2.17617000
 H                 -0.65334600    5.98943000   -1.27439100
 H                 -1.88568900    8.12420800   -1.24200900
 H                 -3.92184500    8.37453700    0.16854800
 H                 -4.71780800    6.45228200    1.53465600
 H                 -3.49915500    4.30854800    1.49202900
 N                  0.16419700    1.25889600    0.04945600
 C                 -3.69687400   -2.43324200   -0.34154500
 C                 -3.04474600   -2.35590900    0.89994700
 C                 -1.75040800   -1.85602400    0.97472700
 C                 -1.68084800   -1.50606100   -1.30007500
 C                 -2.97081900   -1.99259400   -1.46137000
 C                 -5.08573500   -2.93742500   -0.45982800
 C                 -5.55780700   -3.94822000    0.39640800
 C                 -6.86692900   -4.41656400    0.28934000
 C                 -7.72939100   -3.88077500   -0.67068400
 C                 -7.27192700   -2.87621800   -1.52738900
 C                 -5.96133400   -2.41076200   -1.42624900
 H                 -3.54823800   -2.65375000    1.81344200
 H                 -1.23717200   -1.77824500    1.92702200
 H                 -1.11081400   -1.16295600   -2.15797100
 H                 -3.39466100   -2.04464000   -2.45840300
 H                 -4.88949000   -4.38935200    1.13054700
 H                 -7.21155600   -5.20470500    0.95325900
 H                 -8.75049400   -4.24358200   -0.75110600
 H                 -7.93714900   -2.45066000   -2.27389800
 H                 -5.62402200   -1.61462600   -2.08387400
 N                 -1.06822800   -1.43123200   -0.10357300
 Zn                 3.81355300   -1.52262100   -0.90369300
 C                  3.37612600    0.42523300   -0.79877000
 C                  3.82171700    1.19692500    0.29677200
 C                  3.29781600    1.08851800   -2.04565200
 C                  4.14696400    2.55015700    0.17066200
 H                  3.89211300    0.72025500    1.27174400
 C                  3.61844400    2.44357100   -2.18605000
 H                  2.97151400    0.54041300   -2.92940200
 C                  4.04802900    3.17633200   -1.07618200
 H                  4.48646900    3.11365100    1.03713100
 H                  3.54512300    2.92309700   -3.15984800
 H                  4.31135300    4.22596200   -1.18302400
 Cl                 5.50436300   -2.95062600   -1.31234000
 C                  1.50353900   -1.06072700    1.90215500
 C                  1.81593200   -0.02905300    2.81523800
 C                  1.57379000   -2.37617100    2.40735600
 C                  2.15644800   -0.28645100    4.14922500
 H                  1.77122100    1.01159900    2.48628100
 C                  1.91890700   -2.64971900    3.73803100
 H                  1.35855100   -3.21762300    1.74890000
 C                  2.20881400   -1.60271200    4.61646300
 H                  2.38656000    0.53870800    4.82114000
 H                  1.95778800   -3.67986900    4.08768400
 H                  2.47417000   -1.80937400    5.65078000 
 
68
1INc   SCF Done:   E(RM06) =  -2739.97364195
 Ni                 1.05568900   -0.21896100   -0.37810000
 Cl                 2.26145000    0.38266200    3.07273200
 C                 -2.09558600    3.43554600   -0.02461100
 C                 -1.60524400    2.99195500   -1.26486800
 C                 -0.65691600    1.97896400   -1.31315300
 C                 -0.63250300    1.79332500    0.98519600
 C                 -1.57455300    2.80532300    1.11777700
 C                 -3.10964700    4.51242200    0.07378200
 C                 -3.12877800    5.57117100   -0.85174800
 C                 -4.08334400    6.58315500   -0.75429600
 C                 -5.03922500    6.55285100    0.26445800
 C                 -5.03237900    5.50453700    1.18821400
 C                 -4.07481000    4.49511600    1.09663000
 H                 -1.97054700    3.41585500   -2.19406900
 H                 -0.26751700    1.62900600   -2.26410200
 H                 -0.20630500    1.30884800    1.85795300
 H                 -1.87944900    3.11185700    2.11265800
 H                 -2.37777600    5.61750200   -1.63525600
 H                 -4.07629500    7.39931500   -1.47168400
 H                 -5.78402800    7.34067100    0.33802200
 H                 -5.77666900    5.46889000    1.97916500
 H                 -4.09248700    3.67456500    1.80799500
 N                 -0.17321900    1.37664300   -0.21038000
 C                 -2.95362000   -2.85468000   -0.10815600
 C                 -2.25676900   -2.46549800    1.04802600
 C                 -1.09725200   -1.70896000    0.94105600
 C                 -1.25344500   -1.67349800   -1.35994600
 C                 -2.41688200   -2.42927800   -1.33533900
 C                 -4.18446300   -3.67783000   -0.04053500
 C                 -4.35187200   -4.63808400    0.97345900
 C                 -5.50561500   -5.41931900    1.02938900
 C                 -6.51531000   -5.25237100    0.07809100
 C                 -6.36224200   -4.29952700   -0.93236800
 C                 -5.20683100   -3.52150400   -0.99388000
 H                 -2.61697200   -2.73292500    2.03533800
 H                 -0.54831600   -1.40747800    1.82662200
 H                 -0.81768000   -1.35664800   -2.30162300
 H                 -2.87976900   -2.70732600   -2.27572500
 H                 -3.56475100   -4.79465300    1.70535600
 H                 -5.61222800   -6.16395100    1.81357000
 H                 -7.41436100   -5.86097600    0.12302700
 H                 -7.14528300   -4.15804700   -1.67240300
 H                 -5.10832700   -2.77206000   -1.77406300
 N                 -0.59346400   -1.31325800   -0.24293700
 Zn                 3.33833000    0.07455500    1.06569300
 C                  2.62180200    1.00330100   -0.75420000
 C                  2.60112900    2.37117200   -0.35778500
 C                  3.50840200    0.68865100   -1.81555200
 C                  3.37099400    3.34723200   -0.99466200
 H                  1.96949900    2.68123600    0.46949000
 C                  4.26019900    1.66349700   -2.47666900
 H                  3.62011400   -0.34314800   -2.12956300
 C                  4.19255300    2.99790600   -2.06932300
 H                  3.32504400    4.37854500   -0.65339900
 H                  4.91231300    1.37683300   -3.29819000
 H                  4.78624900    3.75606400   -2.57385100
 Cl                 5.51042400   -0.53130000    1.28549400
 C                  1.97260500   -1.90633800   -0.57539400
 C                  2.18984400   -2.78942400    0.50293200
 C                  2.26536400   -2.40074600   -1.86313100
 C                  2.70202700   -4.07937800    0.31204100
 H                  1.95884500   -2.47479600    1.51956400
 C                  2.76026600   -3.69500600   -2.06385500
 H                  2.09253200   -1.77843100   -2.73939100
 C                  2.99018800   -4.53896000   -0.97446100
 H                  2.87076200   -4.72326700    1.17274500
 H                  2.96662500   -4.04154100   -3.07472200
 H                  3.38397300   -5.54086000   -1.12678300
 
68
3INc   SCF Done:   E(UM06) =  -2739.95697068
 Ni                -0.01929200   -1.25195900    0.62481500
 Cl                -1.45587200   -0.95655400   -3.83607800
 C                  3.62858700    2.02174300    0.38343300
 C                  2.82109300    1.72850600   -0.72896100
 C                  1.80370200    0.79230400   -0.61815400
 C                  2.30083200    0.40318200    1.59972300
 C                  3.34009800    1.32235600    1.56816100
 C                  4.72359600    3.01753000    0.31008500
 C                  5.43560800    3.21422800   -0.88715200
 C                  6.46584800    4.15123500   -0.95521700
 C                  6.79909900    4.91313700    0.16767400
 C                  6.09748900    4.72887100    1.36189200
 C                  5.07132100    3.78776600    1.43466200
 H                  2.96327500    2.23570900   -1.67650300
 H                  1.17395200    0.56351200   -1.47158400
 H                  2.06345900   -0.14144700    2.50635600
 H                  3.93045700    1.47310800    2.46518000
 H                  5.20127700    2.61336500   -1.76107900
 H                  7.01151200    4.28239300   -1.88558000
 H                  7.60023600    5.64520900    0.11258300
 H                  6.34521000    5.32230700    2.23779600
 H                  4.52015600    3.67074100    2.36306700
 N                  1.53224100    0.13260800    0.52565700
 C                 -3.80880400    1.78947200    0.07348400
 C                 -2.59278600    2.21329100    0.63793000
 C                 -1.52428300    1.33352100    0.72589100
 C                 -2.74509100   -0.35631100   -0.26148300
 C                 -3.85950600    0.46195000   -0.38283500
 C                 -4.97721600    2.69455000   -0.03065300
 C                 -5.21378700    3.67629700    0.94853700
 C                 -6.31718400    4.52328400    0.85358700
 C                 -7.19928100    4.41026700   -0.22419400
 C                 -6.97253500    3.44158800   -1.20539900
 C                 -5.87396200    2.58832100   -1.10890100
 H                 -2.46591600    3.22992200    0.99349400
 H                 -0.58290200    1.64714800    1.16295400
 H                 -2.77672300   -1.38451600   -0.60298400
 H                 -4.76608900    0.05207500   -0.81421700
 H                 -4.54769500    3.75990300    1.80250600
 H                 -6.49047000    5.26835900    1.62529700
 H                 -8.05752100    5.07251400   -0.29885400
 H                 -7.64881000    3.35266500   -2.05120000
 H                 -5.69651700    1.85412900   -1.88930400
 N                 -1.58571700    0.06087600    0.28442700
 Zn                 0.28780700   -1.83600700   -2.63159800
 C                  0.26852900   -2.96536300   -0.94924700
 C                  1.49631700   -3.41801600   -0.40027600
 C                 -0.88345300   -3.73014600   -0.63145300
 C                  1.56804200   -4.55091200    0.41744500
 H                  2.41685400   -2.88853000   -0.63771300
 C                 -0.81830100   -4.86349900    0.18557700
 H                 -1.84800900   -3.45161800   -1.05111200
 C                  0.40933500   -5.27460800    0.71106300
 H                  2.52758000   -4.87547800    0.81268500
 H                 -1.72032700   -5.43143500    0.40029700
 H                  0.46362900   -6.15839600    1.34143300
 Cl                 2.27292200   -1.57896700   -3.78933200
 C                 -0.24461000   -1.70081200    2.55924100
 C                  0.77079100   -2.34770000    3.29556200
 C                 -1.44945500   -1.45052700    3.24749300
 C                  0.59952200   -2.72232100    4.63407300
 H                  1.72504800   -2.57329500    2.82075300
 C                 -1.63621700   -1.82396400    4.58463300
 H                 -2.27312300   -0.95383200    2.73634800
 C                 -0.60911300   -2.46150400    5.28465200
 H                  1.40832300   -3.21987100    5.16617000
 H                 -2.58340500   -1.61524300    5.07883800
 H                 -0.74836500   -2.75113700    6.32365500
 
65
1INd   SCF Done:  E(RM06) =  -1592.24023337
 Ni                -0.00000200    1.66286800    0.00007700
 C                 -3.41358900   -1.78088200    0.05310400
 C                 -3.36071600   -0.81745100   -0.96771900
 C                 -2.37204900    0.15778000   -0.95254200
 C                 -1.46211700   -0.69516400    0.98173600
 C                 -2.42571700   -1.69284700    1.04815200
 C                 -4.45742700   -2.83356900    0.07999900
 C                 -5.75486800   -2.57153500   -0.39543600
 C                 -6.73635100   -3.56182600   -0.36731100
 C                 -6.43883400   -4.83322200    0.13012300
 C                 -5.15274300   -5.10685400    0.60282600
 C                 -4.17152300   -4.11612300    0.58121200
 H                 -4.07568700   -0.82898900   -1.78357700
 H                 -2.33214800    0.91985400   -1.72312100
 H                 -0.69073000   -0.62038800    1.74140900
 H                 -2.41352600   -2.38289200    1.88530800
 H                 -6.00411100   -1.58070000   -0.76418900
 H                 -7.73619700   -3.33761600   -0.72909600
 H                 -7.20368700   -5.60491100    0.14966700
 H                 -4.91044700   -6.09501300    0.98460800
 H                 -3.16982700   -4.34683600    0.93243700
 N                 -1.42211600    0.22762500    0.00021900
 C                  3.41352800   -1.78092100   -0.05304800
 C                  3.36058600   -0.81765300    0.96792300
 C                  2.37193400    0.15759600    0.95282000
 C                  1.46216300   -0.69501000   -0.98168300
 C                  2.42574900   -1.69270000   -1.04817600
 C                  4.45738300   -2.83359000   -0.08003700
 C                  5.75475900   -2.57162400    0.39561200
 C                  6.73626600   -3.56189000    0.36741700
 C                  6.43883700   -4.83319600   -0.13030000
 C                  5.15280800   -5.10676500   -0.60320600
 C                  4.17156300   -4.11605800   -0.58151900
 H                  4.07549400   -0.82932600    1.78383400
 H                  2.33198200    0.91954800    1.72351900
 H                  0.69085200   -0.62008400   -1.74141800
 H                  2.41362700   -2.38259400   -1.88545600
 H                  6.00393500   -1.58085800    0.76459400
 H                  7.73606100   -3.33772900    0.72937300
 H                  7.20370800   -5.60486600   -0.14989600
 H                  4.91057700   -6.09485700   -0.98520100
 H                  3.16991300   -4.34673600   -0.93289600
 N                  1.42209500    0.22761700   -0.00001300
 C                 -1.31741500    3.03498400   -0.03099700
 C                 -2.08055000    3.33645900    1.11798200
 C                 -1.65015300    3.74976000   -1.20139400
 C                 -3.11416600    4.28085200    1.10134900
 H                 -1.87256300    2.81997800    2.05552100
 C                 -2.68838000    4.68930200   -1.23273900
 H                 -1.08257500    3.58052200   -2.11641200
 C                 -3.42720400    4.96230400   -0.07839900
 H                 -3.67716000    4.48283200    2.01145300
 H                 -2.91399700    5.21503000   -2.15940600
 H                 -4.23026700    5.69573900   -0.09651500
 C                  1.65046400    3.74957400    1.20145500
 C                  1.31744600    3.03493800    0.03105600
 C                  2.08032900    3.33652400   -1.11806400
 C                  3.11398000    4.28088100   -1.10155300
 C                  3.42729500    4.96220200    0.07819800
 C                  2.68871700    4.68909200    1.23267000
 H                  1.08309900    3.58023700    2.11658800
 H                  1.87211500    2.82016700   -2.05561800
 H                  3.67678100    4.48293900   -2.01176000
 H                  4.23038100    5.69561400    0.09621900
 H                  2.91454900    5.21471600    2.15934300 
 
65
3INd   SCF Done:  E(UM06) =  -1592.21045987
 Ni                -0.08230200    1.65885900   -0.16355200
 C                  4.07733200   -1.10744100   -0.27205600
 C                  2.97409500   -1.51924800    0.49546300
 C                  1.81645100   -0.75177600    0.51162100
 C                  2.73574700    0.79588800   -0.92210700
 C                  3.92967100    0.08954900   -0.99323500
 C                  5.33292200   -1.89524200   -0.31812700
 C                  5.77193200   -2.61456500    0.80795900
 C                  6.95377500   -3.35336300    0.76394000
 C                  7.71557200   -3.39245500   -0.40676300
 C                  7.28901900   -2.68393900   -1.53299300
 C                  6.11060300   -1.93964100   -1.48914800
 H                  3.00288000   -2.44278700    1.06385500
 H                  0.95545500   -1.05926700    1.09690000
 H                  2.60938300    1.72622500   -1.46929800
 H                  4.74337500    0.48586200   -1.59104200
 H                  5.19976100   -2.57510500    1.73037000
 H                  7.28224200   -3.89446100    1.64719800
 H                  8.63516600   -3.97033800   -0.44088100
 H                  7.87140700   -2.71423500   -2.44990500
 H                  5.77924800   -1.41002800   -2.37767700
 N                  1.68397900    0.39264600   -0.18427700
 C                 -3.37908500   -2.00764200    0.03207200
 C                 -2.39315400   -1.94971200   -0.96800200
 C                 -1.46431100   -0.91713000   -0.96311800
 C                 -2.39178800    0.01095700    0.92964900
 C                 -3.35732900   -0.98562800    0.99592100
 C                 -4.39020600   -3.09186700    0.06804000
 C                 -4.87864900   -3.65892500   -1.12262400
 C                 -5.83205900   -4.67600400   -1.08771100
 C                 -6.31049200   -5.14979300    0.13662900
 C                 -5.83052400   -4.59700800    1.32679600
 C                 -4.88183800   -3.57544400    1.29385800
 H                 -2.33113700   -2.71336900   -1.73597300
 H                 -0.69297600   -0.86098300   -1.72596000
 H                 -2.36037700    0.81135000    1.66146400
 H                 -4.09969500   -0.94746600    1.78594200
 H                 -4.53036600   -3.28460100   -2.08088800
 H                 -6.20571500   -5.09429100   -2.01842800
 H                 -7.05180600   -5.94391200    0.16309300
 H                 -6.19131800   -4.96438800    2.28369500
 H                 -4.50196400   -3.16782100    2.22625100
 N                 -1.45114000    0.05468200   -0.03112300
 C                 -0.03360000    2.47006600    1.69004900
 C                  1.00721300    2.23605300    2.61606600
 C                 -1.05919200    3.33328400    2.13760300
 C                  1.02685200    2.80904900    3.89508300
 H                  1.83744500    1.58512800    2.34002200
 C                 -1.06176800    3.90880600    3.41438000
 H                 -1.88653700    3.56925600    1.46768000
 C                 -0.01362900    3.64783100    4.30202400
 H                  1.85313700    2.59981900    4.57322100
 H                 -1.87777400    4.56441300    3.71513400
 H                 -0.00662100    4.09415800    5.29419200
 C                 -0.48667400    4.23931700   -1.62338400
 C                 -0.97633000    2.92125800   -1.46252500
 C                 -2.05549500    2.57290400   -2.30617400
 C                 -2.60730800    3.46075000   -3.23860200
 C                 -2.08938400    4.75232900   -3.36671400
 C                 -1.02153700    5.14017900   -2.55211400
 H                  0.33623200    4.58558000   -0.99589600
 H                 -2.49073500    1.57509800   -2.23665900
 H                 -3.44169800    3.14606200   -3.86395900
 H                 -2.51373000    5.44767800   -4.08786500
 H                 -0.60967000    6.14468800   -2.63787100 
 
65
1TSc   SCF Done:  E(RM06) =  -1592.21698674
 Ni                -0.00002000   -1.41551800    0.00004500
 C                  3.72052200    1.69272000    0.18331700
 C                  3.70531500    0.61627500   -0.72001500
 C                  2.61431700   -0.24140200   -0.76543300
 C                  1.52936600    0.93911900    0.88326700
 C                  2.58516000    1.83326100    0.99980400
 C                  4.86853200    2.62701500    0.26947200
 C                  6.17947600    2.18217400    0.01834500
 C                  7.25926700    3.06077400    0.10174200
 C                  7.05162100    4.40214700    0.43348200
 C                  5.75454800    4.85781600    0.68316500
 C                  4.67405600    3.97964400    0.60421700
 H                  4.53159700    0.44990800   -1.40320000
 H                  2.59607000   -1.08095900   -1.45329500
 H                  0.64693500    1.04387200    1.50666200
 H                  2.52457600    2.62261500    1.74170900
 H                  6.35832900    1.13734200   -0.21869100
 H                  8.26505600    2.69463500   -0.08637100
 H                  7.89333400    5.08654600    0.49667400
 H                  5.58153700    5.90101500    0.93397300
 H                  3.66911700    4.35314200    0.77885400
 N                  1.52429200   -0.10005200    0.01910200
 C                 -3.72055800    1.69269000   -0.18333600
 C                 -3.70535500    0.61627600    0.72003300
 C                 -2.61435300   -0.24139300    0.76548900
 C                 -1.52940200    0.93906800   -0.88325800
 C                 -2.58520100    1.83319900   -0.99983400
 C                 -4.86855600    2.62699700   -0.26950200
 C                 -6.17951400    2.18216100   -0.01844000
 C                 -7.25928900    3.06078000   -0.10183600
 C                 -7.05161300    4.40216400   -0.43350600
 C                 -5.75452500    4.85782900   -0.68312300
 C                 -4.67404700    3.97963900   -0.60417900
 H                 -4.53164100    0.44993700    1.40322100
 H                 -2.59610200   -1.08092100    1.45338700
 H                 -0.64696700    1.04380300   -1.50665000
 H                 -2.52462300    2.62252100   -1.74177200
 H                 -6.35838600    1.13732000    0.21854300
 H                 -8.26509100    2.69464600    0.08622300
 H                 -7.89331300    5.08657900   -0.49669600
 H                 -5.58149200    5.90103800   -0.93387400
 H                 -3.66909500    4.35313000   -0.77875900
 N                 -1.52432300   -0.10006200   -0.01904300
 C                  0.80111700   -3.12795300   -0.34355200
 C                  1.84569500   -3.71653100    0.42855300
 C                  0.91370100   -3.28322300   -1.75927100
 C                  2.93206800   -4.35167200   -0.16335100
 H                  1.79144900   -3.67491900    1.51394600
 C                  2.01097400   -3.91269700   -2.34829100
 H                  0.12229000   -2.90486300   -2.40268600
 C                  3.03204300   -4.45442400   -1.55933400
 H                  3.71090100   -4.77668200    0.46740800
 H                  2.06402200   -3.98982500   -3.43295600
 H                  3.87762000   -4.96033800   -2.01784900
 C                 -0.91371300   -3.28323300    1.75929200
 C                 -0.80106300   -3.12799600    0.34357800
 C                 -1.84555100   -3.71667300   -0.42857200
 C                 -2.93193400   -4.35183300    0.16329200
 C                 -3.03200000   -4.45451600    1.55927300
 C                 -2.01100000   -3.91272100    2.34827100
 H                 -0.12235000   -2.90483000    2.40274000
 H                 -1.79122200   -3.67513700   -1.51396300
 H                 -3.71070100   -4.77691900   -0.46749900
 H                 -3.87758700   -4.96044400    2.01775600
 H                 -2.06411000   -3.98981000    3.43293600

65
3TSc   SCF Done:  E(UM06) =  -1592.17192338
 Ni                 0.14223500   -1.56441500   -0.25123000
 C                  3.25058000    2.17510400    0.19533900
 C                  3.48524800    1.08107800   -0.70962200
 C                  2.65207400   -0.00627300   -0.76047600
 C                  1.29890100    0.87111900    0.90932400
 C                  2.08654400    1.98856000    1.01415900
 C                  4.10456400    3.34161900    0.27845300
 C                  5.32245600    3.44453400   -0.45833800
 C                  6.13990700    4.56537300   -0.37447300
 C                  5.79861000    5.65149400    0.44426300
 C                  4.60614300    5.57845100    1.17909000
 C                  3.78211300    4.46231500    1.10133000
 H                  4.33069700    1.09112800   -1.38971000
 H                  2.85331600   -0.81733700   -1.45360900
 H                  0.43341300    0.74988900    1.55475100
 H                  1.81094500    2.72220600    1.76500800
 H                  5.63785200    2.62527000   -1.09694100
 H                  7.06072400    4.59230700   -0.95420400
 H                  6.44015800    6.52616600    0.50728800
 H                  4.31308900    6.40813100    1.81979800
 H                  2.86243700    4.46147700    1.67833300
 N                  1.53360800   -0.16468600    0.02676200
 C                 -3.85099700    1.26631500   -0.29815700
 C                 -3.77556100    0.13339700    0.53013400
 C                 -2.62034400   -0.63569400    0.55176000
 C                 -1.59425000    0.73810100   -0.99138800
 C                 -2.71323800    1.55331800   -1.07368200
 C                 -5.06462100    2.11476500   -0.35031000
 C                 -6.34236000    1.55432400   -0.17086000
 C                 -7.48357100    2.35367700   -0.22323300
 C                 -7.36994100    3.72810300   -0.44842200
 C                 -6.10613500    4.29756600   -0.62410500
 C                 -4.96394300    3.49915700   -0.57904200
 H                 -4.60098500   -0.14133800    1.17781900
 H                 -2.54732100   -1.51204000    1.18806300
 H                 -0.70742600    0.95197400   -1.57941700
 H                 -2.69853000    2.39652800   -1.75575700
 H                 -6.44591700    0.48444300   -0.01471100
 H                 -8.46283300    1.90107400   -0.09286600
 H                 -8.25967400    4.35074100   -0.48613500
 H                 -6.00755000    5.36667900   -0.79147200
 H                 -3.98667400    3.95838100   -0.69565600
 N                 -1.53360700   -0.34808400   -0.19229700
 C                  1.12641800   -3.11192600   -0.85747100
 C                  2.48210200   -3.36959900   -0.60178500
 C                  0.51770400   -3.71219000   -1.97413100
 C                  3.22429400   -4.17010100   -1.47263800
 H                  2.96234900   -2.93995700    0.27270800
 C                  1.26742900   -4.50349500   -2.85121000
 H                 -0.54288200   -3.56596900   -2.17045400
 C                  2.62214500   -4.73543000   -2.60211400
 H                  4.27616100   -4.35408700   -1.26697100
 H                  0.78735000   -4.94397200   -3.72188300
 H                  3.20250800   -5.36104200   -3.27508500
 C                  0.70150400   -3.00286300    2.13687000
 C                 -0.02036600   -3.08020500    0.93463200
 C                 -1.13201300   -3.93576800    0.85618500
 C                 -1.53841100   -4.66692100    1.97690700
 C                 -0.83126800   -4.56920600    3.17848600
 C                  0.28916500   -3.73616800    3.25319900
 H                  1.58088500   -2.36851900    2.20671800
 H                 -1.68126500   -4.04165600   -0.07609300
 H                 -2.40487600   -5.32016600    1.90454900
 H                 -1.14365600   -5.14517900    4.04542600
 H                  0.84983200   -3.65732300    4.18166000 

65
1INe   SCF Done:  E(RM06) =  -1592.25609973 
 Ni                 0.05370200   -1.53914200   -0.34633100
 C                 -4.21043800    0.66815100    0.12199000
 C                 -3.78021400   -0.31007700    1.03475900
 C                 -2.54886800   -0.92873700    0.86520000
 C                 -2.11074000    0.30451800   -1.02715400
 C                 -3.32921700    0.96343400   -0.93225400
 C                 -5.51949000    1.34982500    0.26369900
 C                 -6.62786300    0.67547900    0.80782600
 C                 -7.85911500    1.31705100    0.93957700
 C                 -8.00733800    2.64600200    0.53423300
 C                 -6.91413100    3.32813500   -0.00608500
 C                 -5.68314600    2.68696200   -0.14185400
 H                 -4.39028300   -0.58194600    1.88985900
 H                 -2.21100400   -1.68825300    1.56305500
 H                 -1.42453200    0.52621800   -1.83860800
 H                 -3.59352400    1.68860800   -1.69492700
 H                 -6.53326800   -0.36487200    1.10566900
 H                 -8.70535000    0.77525500    1.35354000
 H                 -8.96655500    3.14585600    0.63851100
 H                 -7.01700900    4.36435600   -0.31714400
 H                 -4.83632400    3.23681000   -0.54227000
 N                 -1.70466300   -0.63847200   -0.14892000
 C                  2.82632700    2.41042100   -0.13969900
 C                  2.73437900    1.62839400   -1.30394700
 C                  1.94846800    0.48359100   -1.31394200
 C                  1.32064300    0.80964600    0.87548900
 C                  2.08907700    1.96242000    0.96966600
 C                  3.65491200    3.63873400   -0.08445400
 C                  4.84308600    3.74054600   -0.83066800
 C                  5.62270500    4.89560900   -0.77685700
 C                  5.22938000    5.97395600    0.01994000
 C                  4.05040100    5.88682300    0.76478500
 C                  3.27170000    4.73090000    0.71518500
 H                  3.25680500    1.91414100   -2.21101800
 H                  1.87964000   -0.13427700   -2.20429300
 H                  0.74809600    0.45586600    1.72747500
 H                  2.12531800    2.49315900    1.91530000
 H                  5.17246400    2.90168000   -1.43690000
 H                  6.54219300    4.94992400   -1.35360100
 H                  5.83647900    6.87431500    0.06016200
 H                  3.73185300    6.72275800    1.38191500
 H                  2.34670600    4.68516300    1.28290800
 N                  1.23713800    0.06217800   -0.24598400
 C                  1.96465400   -3.33906500    0.69306600
 C                  1.50134200   -4.09962400    1.78656900
 C                  3.24308100   -2.75107100    0.82237800
 C                  2.26426900   -4.25414600    2.94615500
 H                  0.53758200   -4.59626000    1.72429400
 C                  4.00714000   -2.90886500    1.97732200
 H                  3.63661400   -2.14515600    0.01074300
 C                  3.52370300   -3.66067500    3.05346100
 H                  1.87269400   -4.85328100    3.76547100
 H                  4.98561000   -2.43747100    2.03865100
 H                  4.11873100   -3.78264800    3.95477600
 C                 -0.29634900   -3.43892700   -0.57452900
 C                  1.15544200   -3.16740900   -0.55391800
 C                  1.83765900   -3.23280900   -1.83541400
 C                  1.18148800   -3.49828800   -3.01074600
 C                 -0.22214600   -3.78693700   -3.01373900
 C                 -0.91543400   -3.79390400   -1.83077600
 H                 -0.79130800   -3.82051800    0.32072100
 H                  2.91895500   -3.11172000   -1.85251800
 H                  1.74023600   -3.54114800   -3.94349800
 H                 -0.71831300   -4.04250800   -3.94750500
 H                 -1.96567800   -4.08442200   -1.82074000 
 
65
3INe   SCF Done:  E(UM06) =  -1592.23753383  
 Ni                 0.15774100   -1.04643400    0.91741700
 C                  4.59995100    0.69936200   -0.12730900
 C                  4.18297300   -0.63785000   -0.45904600
 C                  2.91203600   -1.08335100   -0.20275200
 C                  2.30038000    0.96215600    0.69608200
 C                  3.55005900    1.47992900    0.47435200
 C                  5.93085400    1.20526200   -0.37199900
 C                  6.93283200    0.42918900   -1.03367500
 C                  8.21088600    0.92067100   -1.26642200
 C                  8.57905600    2.21202700   -0.85852000
 C                  7.61645200    2.99741900   -0.20592300
 C                  6.33533400    2.51598100    0.03143100
 H                  4.87170900   -1.33791200   -0.92121200
 H                  2.62816200   -2.09996200   -0.46547900
 H                  1.52682200    1.57743500    1.14934400
 H                  3.71902800    2.51229600    0.76319800
 H                  6.69900500   -0.57422700   -1.37601200
 H                  8.93483600    0.28746400   -1.77656500
 H                  9.58015400    2.59239200   -1.04229800
 H                  7.87202200    4.00261400    0.12504700
 H                  5.63231800    3.16267700    0.54747400
 N                  1.92054700   -0.32377800    0.37891900
 C                 -3.04903100    2.49612500    0.16391700
 C                 -3.07033400    1.73089800    1.34308700
 C                 -2.11349400    0.74808000    1.55215600
 C                 -1.10303200    1.20340100   -0.47122600
 C                 -2.02364000    2.20201200   -0.75264900
 C                 -4.04963800    3.55715800   -0.09763500
 C                 -5.36598800    3.44121300    0.38555100
 C                 -6.30642600    4.44033900    0.13740000
 C                 -5.94977400    5.57669600   -0.59337400
 C                 -4.64510100    5.70532700   -1.07691700
 C                 -3.70449000    4.70508000   -0.83440000
 H                 -3.81136000    1.91284400    2.11399300
 H                 -2.11697300    0.15814600    2.46312400
 H                 -0.30748000    0.96668100   -1.16982300
 H                 -1.94911800    2.73105600   -1.69647700
 H                 -5.66381500    2.55316400    0.93552400
 H                 -7.32081300    4.32772200    0.51052800
 H                 -6.68261800    6.35591200   -0.78433900
 H                 -4.35617200    6.58902900   -1.63944700
 H                 -2.68830100    4.82883700   -1.19709000
 N                 -1.13165100    0.47312400    0.66517400
 C                 -2.12077700   -3.74885700   -0.74868700
 C                 -1.49378900   -4.49109800   -1.76607600
 C                 -3.42925100   -3.28331700   -0.97526500
 C                 -2.15245200   -4.75881800   -2.96639800
 H                 -0.49302400   -4.88341100   -1.60876200
 C                 -4.08640200   -3.55020000   -2.17648200
 H                 -3.92769200   -2.69066900   -0.21318600
 C                 -3.45121500   -4.28932400   -3.17767800
 H                 -1.65114900   -5.34140900   -3.73488000
 H                 -5.09399200   -3.17353200   -2.33225600
 H                 -3.96320600   -4.49714300   -4.11340300
 C                 -0.02326800   -3.22318100    0.56602000
 C                 -1.42659800   -3.46845400    0.53510700
 C                 -2.12667600   -3.45381500    1.74744400
 C                 -1.47272800   -3.20697200    2.96642200
 C                 -0.10008200   -2.98477400    3.00046900
 C                  0.64086600   -3.00030000    1.79598200
 H                  0.55740600   -3.33218000   -0.34536500
 H                 -3.19178300   -3.66606400    1.75132300
 H                 -2.04543500   -3.21449300    3.88990400
 H                  0.41202200   -2.82623800    3.94514500
 H                  1.72545200   -2.95437300    1.82770800
 
43
1NiL2   SCF Done:  E(RM06) =  -1129.18617752
 Ni                -0.00000900    0.00013100   -0.00069800
 C                 -4.69738100    0.00001300   -0.00006000
 C                 -3.95207400    1.19178900   -0.04649800
 C                 -2.56652500    1.15456000   -0.04538600
 C                 -2.56639900   -1.15434400    0.04435700
 C                 -3.95193600   -1.19169800    0.04607800
 C                 -6.17850900   -0.00005200    0.00027900
 C                 -6.90017400    1.05204400    0.59447600
 C                 -8.29457700    1.05044900    0.59557500
 C                 -8.99833400   -0.00013100    0.00091900
 C                 -8.29478600   -1.05066400   -0.59406800
 C                 -6.90038300   -1.05217800   -0.59361400
 H                 -4.44569100    2.15599600   -0.10786200
 H                 -1.98715200    2.06952100   -0.08841900
 H                 -1.98691500   -2.06924300    0.08713600
 H                 -4.44545600   -2.15594000    0.10766400
 H                 -6.36758100    1.86374500    1.08156100
 H                 -8.83176400    1.86837100    1.06841400
 H                -10.08503200   -0.00016100    0.00115900
 H                 -8.83214200   -1.86860800   -1.06667700
 H                 -6.36797000   -1.86384200   -1.08096200
 N                 -1.85061800    0.00015200   -0.00066100
 C                  4.69737800   -0.00004200   -0.00003100
 C                  3.95204600    1.19173300    0.04609700
 C                  2.56649800    1.15448400    0.04437900
 C                  2.56643700   -1.15441800   -0.04541300
 C                  3.95198200   -1.19176100   -0.04653200
 C                  6.17851100   -0.00007800    0.00026300
 C                  6.90042100    1.05199900   -0.59366400
 C                  8.29482400    1.05043700   -0.59410500
 C                  8.99832900   -0.00009700    0.00093200
 C                  8.29453300   -1.05063100    0.59562300
 C                  6.90012900   -1.05217800    0.59451000
 H                  4.44564000    2.15593900    0.10765700
 H                  1.98708400    2.06943000    0.08714900
 H                  1.98698200   -2.06932200   -0.08851100
 H                  4.44554500   -2.15599100   -0.10795200
 H                  6.36803000    1.86366400   -1.08103400
 H                  8.83221500    1.86834500   -1.06673500
 H                 10.08502800   -0.00009400    0.00119800
 H                  8.83168900   -1.86854800    1.06850400
 H                  6.36750400   -1.86384000    1.08162500
 N                  1.85064400    0.00006000   -0.00063600  
 
43
3NiL2   SCF Done:  E(UM06) =  -1129.16649173  
 Ni                -0.00001200   -0.00003300   -0.00100900
 C                  4.76201700   -0.00002000   -0.00010900
 C                  3.99396000   -1.19651700   -0.00183000
 C                  2.61787900   -1.16141000   -0.00498000
 C                  2.61786800    1.16135300    0.00352900
 C                  3.99395000    1.19647100    0.00114700
 C                  6.22730500   -0.00001100    0.00036100
 C                  6.96670600   -1.14331700    0.39053000
 C                  8.35863900   -1.14091100    0.38993400
 C                  9.06985200    0.00003100    0.00135900
 C                  8.35887800    1.14094900   -0.38772300
 C                  6.96694600    1.14331200   -0.38930600
 H                  4.47531500   -2.16811200   -0.02933500
 H                  2.04226300   -2.08149600   -0.01801700
 H                  2.04223800    2.08143500    0.01623100
 H                  4.47528700    2.16806700    0.02890800
 H                  6.44587600   -2.03565600    0.72418600
 H                  8.89322800   -2.03454900    0.70322600
 H                 10.15641400    0.00004900    0.00174600
 H                  8.89366100    2.03460200   -0.70064000
 H                  6.44632500    2.03563800   -0.72332600
 N                  1.89011700   -0.00003200   -0.00090700
 C                 -4.76198900    0.00002300   -0.00010900
 C                 -3.99399800   -1.19646900    0.00138200
 C                 -2.61789500   -1.16136800    0.00375000
 C                 -2.61787100    1.16136600   -0.00520100
 C                 -3.99397200    1.19649900   -0.00206600
 C                 -6.22731800    0.00003400    0.00036100
 C                 -6.96692700   -1.14320000   -0.38953500
 C                 -8.35886400   -1.14082400   -0.38795600
 C                 -9.06980300    0.00002900    0.00136000
 C                 -8.35859600    1.14088600    0.39017000
 C                 -6.96665800    1.14327100    0.39076100
 H                 -4.47537100   -2.16804100    0.02933200
 H                 -2.04227200   -2.08144900    0.01662100
 H                 -2.04223500    2.08143400   -0.01840700
 H                 -4.47533400    2.16808200   -0.02976100
 H                 -6.44629500   -2.03545400   -0.72373300
 H                 -8.89366400   -2.03440100   -0.70105300
 H                -10.15636400    0.00002400    0.00174700
 H                 -8.89317900    2.03446200    0.70364300
 H                 -6.44579400    2.03552300    0.72459700
 N                 -1.89017600   -0.00000900   -0.00090700 
 
88
1INf   SCF Done:  E(RM06) =  -3178.93433293 
 Ni                 1.19646500    1.02097900    0.64510500
 Cl                -0.41319000    2.98788100   -1.08349800
 Cl                 0.72665100    2.13155900    2.54068100
 C                  6.05219300    1.52515100    1.20026100
 C                  5.16475500    2.61378400    1.22657700
 C                  3.79857500    2.40039800    1.09180400
 C                  4.10062900    0.13048000    0.89484900
 C                  5.47788500    0.25434700    1.03301700
 C                  7.51708000    1.70983000    1.34147100
 C                  8.14708300    2.86042900    0.83417300
 C                  9.52440700    3.03525300    0.96552500
 C                 10.29813200    2.06657400    1.61007200
 C                  9.68410400    0.91985800    2.12035700
 C                  8.30754100    0.74107000    1.98540600
 H                  5.52698800    3.62552600    1.37618800
 H                  3.09832800    3.22751200    1.13445200
 H                  3.64951100   -0.84621600    0.74774200
 H                  6.09526800   -0.63669100    0.98534700
 H                  7.55918600    3.61120200    0.31375100
 H                  9.99390600    3.92698800    0.55887900
 H                 11.37095100    2.20465600    1.71444700
 H                 10.27627100    0.16478200    2.63051100
 H                  7.83953700   -0.14421200    2.40635500
 N                  3.25744700    1.17855700    0.92104200
 C                  2.00056200   -1.81145700   -3.06191700
 C                  1.97997400   -0.41138000   -3.19053100
 C                  1.67088000    0.38968100   -2.10073400
 C                  1.39440400   -1.45703000   -0.74367200
 C                  1.69431200   -2.32091700   -1.78877400
 C                  2.32576300   -2.69711200   -4.20533200
 C                  1.96912500   -2.33712000   -5.51787000
 C                  2.27636000   -3.16916400   -6.59400500
 C                  2.94931900   -4.37514800   -6.38178300
 C                  3.31105100   -4.74389700   -5.08345600
 C                  3.00070500   -3.91528600   -4.00551800
 H                  2.22404800    0.06649500   -4.13341200
 H                  1.63372500    1.46903300   -2.18722000
 H                  1.14653000   -1.84176400    0.23906500
 H                  1.66316600   -3.38995400   -1.60589200
 H                  1.42758900   -1.41236800   -5.69506200
 H                  1.98419200   -2.87684800   -7.59909900
 H                  3.19039000   -5.02176700   -7.22117600
 H                  3.84204600   -5.67587700   -4.90869600
 H                  3.30894200   -4.20419600   -3.00475100
 N                  1.37716500   -0.11134200   -0.87934300
 Ni                -1.08041000    1.22497400    0.13440900
 C                 -2.27889600   -2.86162300    2.21988100
 C                 -2.27673900   -2.68687500    0.82512100
 C                 -1.86545000   -1.48143500    0.27339100
 C                 -1.45043900   -0.58708400    2.36078500
 C                 -1.85210200   -1.76139200    2.98308900
 C                 -2.70395100   -4.13454800    2.84942000
 C                 -3.70638700   -4.92874500    2.26342300
 C                 -4.10591900   -6.12563400    2.85707700
 C                 -3.50931500   -6.55544700    4.04529800
 C                 -2.51113200   -5.77694700    4.63692300
 C                 -2.11341300   -4.57756600    4.04701300
 H                 -2.57157900   -3.49139900    0.15955000
 H                 -1.85785700   -1.33868700   -0.80173800
 H                 -1.09720100    0.26361000    2.93219200
 H                 -1.84490800   -1.80276700    4.06725900
 H                 -4.19453400   -4.59501900    1.35235800
 H                 -4.88911600   -6.71961000    2.39361200
 H                 -3.82004300   -7.48892800    4.50668100
 H                 -2.03555200   -6.10620100    5.55691600
 H                 -1.32116700   -3.99340400    4.50611100
 N                 -1.44865600   -0.43118500    1.01763000
 C                 -5.84786100    2.15725900   -0.62150800
 C                 -4.91551200    2.17758200   -1.67201700
 C                 -3.57657000    1.90835900   -1.41771400
 C                 -3.99351500    1.57615300    0.81843200
 C                 -5.34650300    1.84741700    0.65358900
 C                 -7.28438200    2.44942300   -0.84755400
 C                 -7.68398200    3.37129100   -1.83186600
 C                 -9.03462800    3.64709300   -2.04323700
 C                -10.01208200    3.00386000   -1.27953300
 C                 -9.62842500    2.08444200   -0.29984300
 C                 -8.27797200    1.81137700   -0.08354800
 H                 -5.22662800    2.38586600   -2.69040300
 H                 -2.83996100    1.94164100   -2.21313900
 H                 -3.59628000    1.33369800    1.79937400
 H                 -5.99624300    1.83799600    1.52257600
 H                 -6.93295000    3.89421200   -2.41703900
 H                 -9.32277600    4.37013200   -2.80159200
 H                -11.06438800    3.21797700   -1.44598200
 H                -10.38171100    1.57425400    0.29456600
 H                 -7.99405000    1.08045300    0.66816100
 N                 -3.10595200    1.60409800   -0.19342100
 
88
MECP   SCF Done:  E(RM06) =  -3178.92352381
 Ni                 1.03029400   -0.99437400    0.25214800
 Cl                -0.03260000   -2.85380600   -0.36617200
 Cl                -1.18895400   -0.60883300    3.25028000
 C                  2.59519500    3.09354800    2.02741600
 C                  2.32433300    2.94767100    0.65681400
 C                  1.81128800    1.75304100    0.17003700
 C                  1.79381400    0.81643100    2.28402300
 C                  2.31278300    1.97809500    2.83577900
 C                  3.13542000    4.35292000    2.58812100
 C                  4.03545200    5.14349200    1.85178100
 C                  4.54259000    6.32970500    2.37934700
 C                  4.15879100    6.75266600    3.65382900
 C                  3.26491700    5.97800500    4.39641000
 C                  2.75928800    4.79026100    3.87056400
 H                  2.48275100    3.77162100   -0.03175300
 H                  1.57972000    1.63437500   -0.88348700
 H                  1.52099500   -0.03019400    2.90205300
 H                  2.50352000    2.00413800    3.90341600
 H                  4.36168400    4.81135600    0.87007200
 H                  5.24477400    6.92040400    1.79709300
 H                  4.55334000    7.67772400    4.06506200
 H                  2.95385900    6.30230300    5.38578000
 H                  2.04419600    4.21015900    4.44669500
 N                  1.54374500    0.68474500    0.95791400
 C                  5.53190400   -2.70926000   -0.66827000
 C                  5.22316200   -1.35429900   -0.86824600
 C                  3.93446300   -0.89626500   -0.62493000
 C                  3.21521200   -2.99334200   -0.02082400
 C                  4.48060800   -3.52907600   -0.22992400
 C                  6.89338900   -3.24400400   -0.90822700
 C                  7.68351900   -2.75529100   -1.96263000
 C                  8.96219200   -3.26187000   -2.18987600
 C                  9.47803700   -4.26321700   -1.36430300
 C                  8.70438200   -4.75600600   -0.31129600
 C                  7.42374000   -4.25333100   -0.08663500
 H                  5.98709000   -0.65097400   -1.18432700
 H                  3.69200500    0.15406100   -0.75569200
 H                  2.37884200   -3.61237200    0.28433100
 H                  4.63333700   -4.59281000   -0.07845500
 H                  7.28131600   -1.99425000   -2.62541900
 H                  9.55343000   -2.87879600   -3.01723400
 H                 10.47525800   -4.65688500   -1.54058600
 H                  9.10031900   -5.52961800    0.34094800
 H                  6.83866500   -4.62684300    0.74892300
 N                  2.93051400   -1.68915900   -0.20901300
 Ni                -1.25023500   -0.50118600    0.96485800
 C                 -1.87611300    1.81676200   -3.12167400
 C                 -1.71020800    2.44291200   -1.87468200
 C                 -1.43952600    1.68702100   -0.74297900
 C                 -1.47804000   -0.27593500   -1.95797200
 C                 -1.75004000    0.41701600   -3.12938400
 C                 -2.16203600    2.58692300   -4.35356700
 C                 -2.94760400    3.75235300   -4.30988300
 C                 -3.21740800    4.47637900   -5.46988200
 C                 -2.70602200    4.05238600   -6.69839800
 C                 -1.92381400    2.89688000   -6.75695900
 C                 -1.65544600    2.17112000   -5.59764700
 H                 -1.76445400    3.52289800   -1.78270800
 H                 -1.30041500    2.15928200    0.22367000
 H                 -1.35039500   -1.35238200   -1.94610100
 H                 -1.88532100   -0.14618500   -4.04712300
 H                 -3.37434600    4.07633800   -3.36484800
 H                 -3.83531100    5.36857700   -5.41498900
 H                 -2.91587600    4.61720500   -7.60248900
 H                 -1.51496800    2.56278000   -7.70672500
 H                 -1.02435900    1.28860900   -5.65179700
 N                 -1.32099500    0.33775900   -0.76218600
 C                 -6.00599300   -1.53903200    1.16800600
 C                 -5.10146800   -2.25998400    0.37303700
 C                 -3.76443000   -1.88105800    0.32772300
 C                 -4.12782000   -0.15679800    1.81114900
 C                 -5.48119700   -0.46021900    1.89741000
 C                 -7.44172800   -1.90280800    1.23978500
 C                 -8.11998600   -2.38064200    0.10557800
 C                 -9.47057100   -2.71959800    0.17170300
 C                -10.16874100   -2.59158200    1.37435100
 C                 -9.50615200   -2.12062500    2.50986800
 C                 -8.15655700   -1.77763500    2.44324500
 H                 -5.42559700   -3.13210200   -0.18562400
 H                 -3.03940800   -2.43522700   -0.26091200
 H                 -3.68729100    0.64345400    2.39567300
 H                 -6.12442500    0.15176400    2.52152600
 H                 -7.59103300   -2.46170700   -0.83987400
 H                 -9.97938300   -3.07860300   -0.71887500
 H                -11.22086400   -2.85793800    1.42654700
 H                -10.03857500   -2.02729500    3.45253600
 H                 -7.64351000   -1.43734600    3.33822000
 N                 -3.27701800   -0.84152000    1.02810100

88
3INf   SCF Done:  E(UM06) =  -3178.96365395
 Ni                -0.40028600    1.82922800   -1.17458100
 Cl                -0.50212600    0.68014400   -3.24020300
 Cl                -0.31205700    1.28101300    3.26637600
 C                 -5.00905900    2.84171500   -0.24730700
 C                 -4.57150100    2.53667400   -1.54750200
 C                 -3.24248200    2.21003500   -1.77793600
 C                 -2.72626300    2.45520200    0.45870200
 C                 -4.03742500    2.79098400    0.76646600
 C                 -6.42038100    3.19370400    0.03921800
 C                 -7.19402600    3.88980200   -0.90713600
 C                 -8.52173000    4.22014800   -0.63749500
 C                 -9.10380400    3.85731400    0.57986300
 C                 -8.34659600    3.16414300    1.52780100
 C                 -7.01712200    2.83749800    1.26223600
 H                 -5.26488700    2.52953200   -2.38206400
 H                 -2.88554800    1.95425500   -2.76945900
 H                 -1.97254800    2.40345400    1.23899800
 H                 -4.28814800    3.02958600    1.79454700
 H                 -6.74717600    4.19629300   -1.84855600
 H                 -9.10004200    4.76669100   -1.37766400
 H                -10.13921000    4.11302000    0.78820900
 H                 -8.79256600    2.87140200    2.47456100
 H                 -6.44629200    2.27984600    1.99919100
 N                 -2.31538100    2.16635800   -0.79694300
 C                  4.30156900    2.55036400   -0.48344700
 C                  3.35329400    2.75169000    0.53418100
 C                  2.01011000    2.49878100    0.29257700
 C                  2.44839800    1.86846500   -1.88447100
 C                  3.80745200    2.09641800   -1.71786600
 C                  5.74672500    2.79766500   -0.26355300
 C                  6.17913000    3.83186300    0.58584100
 C                  7.53903800    4.06364900    0.79071000
 C                  8.49271500    3.26335200    0.15625700
 C                  8.07619800    2.23032200   -0.68745100
 C                  6.71669500    2.00069600   -0.89852300
 H                  3.65466600    3.07791700    1.52404600
 H                  1.27468200    2.62365700    1.08126200
 H                  2.04232500    1.51770000   -2.82699700
 H                  4.47230900    1.93726800   -2.56032200
 H                  5.44816100    4.47454900    1.06799200
 H                  7.85333700    4.87466900    1.44216800
 H                  9.55208200    3.44363000    0.31796100
 H                  8.81011400    1.59761600   -1.17945100
 H                  6.40619500    1.18023800   -1.53900800
 N                  1.54530300    2.06222000   -0.89985300
 Ni                -0.03495000   -0.53245400    1.96907900
 C                 -3.36512100   -3.60390800    0.24851900
 C                 -2.79766300   -3.75178000    1.52591700
 C                 -1.82354500   -2.86311700    1.96035000
 C                 -1.91347700   -1.68532400   -0.01897600
 C                 -2.89001700   -2.53284400   -0.52626300
 C                 -4.40918900   -4.52876000   -0.25464800
 C                 -4.40959900   -5.88552900    0.11625600
 C                 -5.39061400   -6.75412300   -0.36133000
 C                 -6.39274100   -6.28317700   -1.21352400
 C                 -6.40529300   -4.93681000   -1.58696200
 C                 -5.42206000   -4.06786900   -1.11488600
 H                 -3.12528700   -4.54062300    2.19480000
 H                 -1.38344600   -2.96248200    2.94791600
 H                 -1.53378900   -0.85880000   -0.61234900
 H                 -3.25622400   -2.36405500   -1.53338900
 H                 -3.62387300   -6.26979300    0.76034800
 H                 -5.36805200   -7.80124300   -0.07158900
 H                 -7.15782300   -6.96018100   -1.58388400
 H                 -7.18512000   -4.55961100   -2.24308800
 H                 -5.45546200   -3.01928000   -1.39589200
 N                 -1.37493900   -1.83510700    1.20960100
 C                  4.23220000   -2.23574200    0.44413200
 C                  3.07037700   -2.38470500   -0.33174400
 C                  1.85209900   -1.91721800    0.14297600
 C                  2.82158700   -1.16515200    2.09242100
 C                  4.07438500   -1.60847600    1.69178800
 C                  5.55497700   -2.70930200   -0.02900900
 C                  5.66400600   -3.85680800   -0.83477600
 C                  6.90994300   -4.30023200   -1.27746000
 C                  8.06958900   -3.60269400   -0.92927200
 C                  7.97434400   -2.45875300   -0.13257700
 C                  6.72994600   -2.01715200    0.31630500
 H                  3.11001500   -2.83839400   -1.31640500
 H                  0.95227100   -2.01953100   -0.45378300
 H                  2.68716300   -0.67714300    3.05272700
 H                  4.91714700   -1.47829300    2.36231000
 H                  4.77245700   -4.41934800   -1.09630200
 H                  6.97449000   -5.19480100   -1.89102900
 H                  9.03969800   -3.94770900   -1.27667700
 H                  8.86968200   -1.90466100    0.13644300
 H                  6.66731100   -1.11316100    0.91485500
 N                  1.71054000   -1.30741400    1.33837700 
 
67
TS1   SCF Done:  E(UM06) =  -2279.71897017
 Ni                -0.26870800   -0.96759900   -0.13257500
 Cl                -0.08573700   -2.91563500   -1.49837000
 C                 -4.97060600    0.26355100   -0.53507500
 C                 -3.99272600    1.22889200   -0.24153700
 C                 -2.65862100    0.85827500   -0.14042300
 C                 -3.15850300   -1.33952700   -0.59780800
 C                 -4.51178300   -1.05241400   -0.71279700
 C                 -6.40551900    0.61545700   -0.65548100
 C                 -6.96471400    1.63622900    0.13427300
 C                 -8.31489200    1.96643100    0.02088100
 C                 -9.13140100    1.28715100   -0.88711800
 C                 -8.58766200    0.27261500   -1.67929000
 C                 -7.23886000   -0.06233900   -1.56361600
 H                 -4.25941800    2.27314400   -0.11514000
 H                 -1.89770700    1.60053700    0.07582800
 H                 -2.78868900   -2.34928300   -0.74062200
 H                 -5.20350100   -1.86153200   -0.92264100
 H                 -6.34529600    2.15657000    0.85922500
 H                 -8.73050700    2.75142200    0.64704100
 H                -10.18292500    1.54623500   -0.97669600
 H                 -9.21273800   -0.25577300   -2.39420800
 H                 -6.82371100   -0.83754100   -2.20118400
 N                 -2.22352000   -0.40748500   -0.31212000
 C                  2.17871600    3.24931700   -0.03535700
 C                  2.15681000    2.38929300   -1.14689800
 C                  1.42440700    1.21077200   -1.09877400
 C                  0.72918900    1.64490100    1.05264500
 C                  1.43228000    2.84278500    1.08326200
 C                  2.94916500    4.51596400   -0.04340500
 C                  4.15872300    4.61534100   -0.75440600
 C                  4.88616900    5.80507500   -0.75876500
 C                  4.41678500    6.91924300   -0.05830300
 C                  3.21496900    6.83434700    0.64942600
 C                  2.48884200    5.64383800    0.65982700
 H                  2.68792800    2.64072100   -2.05870300
 H                  1.39264600    0.54406200   -1.95523700
 H                  0.16266700    1.31389400    1.91640600
 H                  1.41399200    3.43983900    1.98896300
 H                  4.54544500    3.75001400   -1.28486700
 H                  5.82364500    5.85915400   -1.30558000
 H                  4.98327800    7.84649500   -0.06382700
 H                  2.83814800    7.69817400    1.19045900
 H                  1.54586400    5.59804800    1.19704900
 N                  0.71420700    0.82377600   -0.01733200
 Zn                 2.07433200   -2.49605000    0.40708500
 C                  3.70872400   -2.74596800   -0.66301600
 C                  3.68550700   -3.11214300   -2.02454700
 C                  4.98095300   -2.55434700   -0.08219600
 C                  4.86040600   -3.27772200   -2.76609300
 H                  2.72841200   -3.27110700   -2.51778500
 C                  6.16307300   -2.71599700   -0.81375500
 H                  5.06189500   -2.27300100    0.96759700
 C                  6.10491900   -3.07906800   -2.16171400
 H                  4.80498000   -3.56118900   -3.81541600
 H                  7.12687400   -2.56043500   -0.33265800
 H                  7.02023900   -3.20685200   -2.73521700
 C                  0.76721300   -2.12147800    1.86653500
 C                 -0.37479500   -2.92469700    2.09271600
 C                  1.12899200   -1.24042100    2.91385300
 C                 -1.12199100   -2.83936700    3.27401600
 H                 -0.68668400   -3.63314000    1.32889100
 C                  0.39130200   -1.14782400    4.09820300
 H                  2.00839600   -0.60689800    2.80591900
 C                 -0.74249300   -1.94672900    4.27961100
 H                 -1.99609300   -3.47283200    3.41006600
 H                  0.70261500   -0.45966200    4.88159400
 H                 -1.31862500   -1.87965900    5.19949700
 
67
IN1   SCF Done:  E(UM06) =  -2279.72443456 
 Ni                -0.33669900   -1.07364600    0.78458400
 Cl                -0.42266600   -3.38416900   -1.96407600
 C                 -4.83331600    0.49664600   -0.12584000
 C                 -3.97368700    1.20601700    0.73079000
 C                 -2.68329600    0.74705000    0.95450200
 C                 -3.00942700   -1.06376900   -0.43656400
 C                 -4.31168700   -0.66903800   -0.71155800
 C                 -6.21508700    0.95854100   -0.39944200
 C                 -6.96165700    1.61781700    0.59363000
 C                 -8.26159000    2.05175100    0.33608900
 C                 -8.83755900    1.84142000   -0.91950700
 C                 -8.10505700    1.19052900   -1.91555500
 C                 -6.80727000    0.75008700   -1.65811100
 H                 -4.29463000    2.12762100    1.20466500
 H                 -2.00526800    1.29404500    1.60151000
 H                 -2.58861000   -1.95834700   -0.88600700
 H                 -4.91756300   -1.28441200   -1.36803400
 H                 -6.53272100    1.76851900    1.58016900
 H                 -8.82674700    2.54988900    1.11922900
 H                 -9.84977600    2.18190600   -1.12016000
 H                 -8.54184500    1.02948500   -2.89745000
 H                 -6.24130500    0.26470900   -2.44793500
 N                 -2.18965300   -0.37203700    0.38447100
 C                  2.07621200    3.17126300    0.46852200
 C                  1.49445600    2.54414700   -0.64659900
 C                  0.79954300    1.35300700   -0.48807600
 C                  1.19442400    1.33824800    1.77975300
 C                  1.90108100    2.53256800    1.70792300
 C                  2.83498400    4.43859500    0.33996900
 C                  3.57512200    4.71586500   -0.82358500
 C                  4.28881700    5.90749500   -0.94618400
 C                  4.27296300    6.84640700    0.08847800
 C                  3.54065400    6.58335800    1.24906000
 C                  2.83074600    5.38975300    1.37583800
 H                  1.56315600    2.98469800   -1.63541700
 H                  0.34132600    0.86225000   -1.34151400
 H                  1.06315200    0.82839900    2.72921200
 H                  2.33295300    2.94389900    2.61410700
 H                  3.61309900    3.98450600   -1.62571600
 H                  4.86244700    6.09952200   -1.84890000
 H                  4.82739000    7.77587000   -0.00879900
 H                  3.51693600    7.31086500    2.05596200
 H                  2.24869300    5.20668600    2.27440900
 N                  0.64678100    0.74016400    0.70341000
 Zn                 1.31084400   -2.42595300   -0.66192000
 C                  3.07644700   -2.02021600   -1.51135900
 C                  3.23432600   -2.00027600   -2.91280500
 C                  4.22687200   -1.73252400   -0.74757700
 C                  4.46143300   -1.70887000   -3.51961400
 H                  2.38117300   -2.22121800   -3.55325700
 C                  5.46095300   -1.44096200   -1.34040900
 H                  4.16902800   -1.73895400    0.34042000
 C                  5.58139500   -1.42739300   -2.73246000
 H                  4.54461500   -1.70451600   -4.60496600
 H                  6.32719900   -1.22580700   -0.71726700
 H                  6.53793100   -1.20209000   -3.19881900
 C                  0.79632200   -2.57073000    1.49429700
 C                  0.12198100   -3.79018100    1.76612600
 C                  1.86810700   -2.24913000    2.36747500
 C                  0.46582200   -4.60881600    2.84726200
 H                 -0.68541000   -4.10929600    1.10965100
 C                  2.22165700   -3.06169500    3.44810000
 H                  2.43778300   -1.33706400    2.19930200
 C                  1.51652600   -4.24461000    3.69341200
 H                 -0.08063800   -5.53253500    3.02494000
 H                  3.04783400   -2.77729400    4.09642700
 H                  1.79023800   -4.88079700    4.53170700
 
54
IN2   SCF Done:  E(UM06) =  -1360.70573553
 Ni                 0.00744200    0.97884700   -0.01291500
 C                 -6.39427600   -2.00994200    1.23290000
 C                 -7.66182500   -2.59134900    1.23179700
 C                 -8.35069000   -2.77414100    0.02990700
 C                 -7.76384100   -2.36788200   -1.17133800
 C                 -6.49876600   -1.78087200   -1.17172800
 C                 -5.79347000   -1.59464000    0.03085800
 H                 -5.87831800   -1.85303000    2.17581200
 H                 -8.11399800   -2.89612100    2.17178200
 H                 -9.33765000   -3.22878900    0.02947300
 H                 -8.28899300   -2.51278700   -2.11163800
 H                 -6.04499700   -1.48857800   -2.11442500
 C                 -4.44685200   -0.97460800    0.03294200
 C                 -4.09279900    0.03097600   -0.88256300
 C                 -3.45803300   -1.35986300    0.95463000
 C                 -2.82194900    0.58947300   -0.84430800
 H                 -4.80867500    0.40100700   -1.60889800
 C                 -2.21124100   -0.74997800    0.92845400
 H                 -3.64662800   -2.14460500    1.67963300
 N                 -1.87832800    0.21510400    0.04505300
 H                 -2.53846500    1.37777300   -1.53421900
 H                 -1.43886200   -1.03781600    1.63563800
 C                  6.01533800   -2.88720900   -0.54129300
 C                  5.80953500   -1.60380500   -0.00342000
 C                  6.90886200   -0.92634800    0.55462400
 C                  8.17367800   -1.51325000    0.57150600
 C                  8.36412200   -2.78982200    0.03630400
 C                  7.27997100   -3.47450600   -0.51887800
 H                  5.17737000   -3.43989200   -0.95631000
 H                  6.77935600    0.07535000    0.95407100
 H                  9.01234200   -0.96961200    0.99806900
 H                  9.34965900   -3.24728300    0.05125000
 H                  7.41664600   -4.47092200   -0.93050600
 C                  4.46529600   -0.97851000   -0.02284800
 C                  4.03806000   -0.11273600    0.99871600
 C                  3.55213400   -1.21629800   -1.06459400
 C                  2.77335100    0.45730300    0.94304000
 H                  4.67650600    0.10623100    1.84793500
 C                  2.30453600   -0.60746500   -1.04565600
 H                  3.81486500   -1.85170500   -1.90368100
 N                  1.90170000    0.22242300   -0.06019300
 H                  2.43014600    1.12990400    1.72280800
 H                  1.59470800   -0.77373900   -1.85059400
 C                 -0.01969600    2.95727500   -0.02536500
 C                 -1.14485800    3.71589300    0.38895900
 C                 -1.17503700    5.11606100    0.38651000
 C                 -0.05993800    5.84027700   -0.04541900
 C                  1.07527900    5.14143600   -0.46689900
 C                  1.08457000    3.74113800   -0.44924100
 H                 -2.04131800    3.19408400    0.72988300
 H                 -2.06845100    5.64350300    0.71969800
 H                 -0.07516000    6.92830600   -0.05324400
 H                  1.95383200    5.68889300   -0.80723200
 H                  1.99531700    3.23977400   -0.78327800
 
55
IN3a-1   SCF Done:  E(UM06) =  -1398.06861700
 O                 -0.84997400   -3.09727100    0.50503100
 C                 -2.03742500   -2.97513900    0.72006600
 C                 -2.69641000   -1.77081900    1.40388600
 O                 -2.97373700   -3.86735600    0.38015900
 H                 -3.36264500   -2.15962100    2.18382100
 C                 -2.51355200   -5.06210100   -0.31591100
 H                 -1.99372500   -4.75209100   -1.22731800
 H                 -1.79777200   -5.58097400    0.32845800
 C                 -3.73005000   -5.91211100   -0.61563000
 H                 -3.41455500   -6.82113500   -1.13971500
 H                 -4.24271400   -6.20747900    0.30605500
 H                 -4.43921400   -5.37546200   -1.25505700
 C                 -3.57900300   -0.95017000    0.41345200
 H                 -3.98136600   -0.08772800    0.95490800
 C                 -2.91727900   -0.50086500   -0.87085100
 C                 -3.32190400    0.66139000   -1.53134100
 H                 -4.07503800    1.31315700   -1.09425500
 H                 -3.18958100    0.76289100   -2.60998400
 H                 -2.43751700   -1.28645500   -1.45950300
 C                  1.12615100   -0.33124100   -1.33717100
 C                  2.47738200   -0.63061600   -1.23092900
 C                  3.25674000   -0.00442000   -0.24361400
 C                  2.59542000    0.91266600    0.59017100
 C                  1.24055200    1.15955800    0.41612100
 N                  0.49994200    0.54966700   -0.53038600
 H                  0.51200000   -0.81722200   -2.08939400
 H                  2.90851800   -1.36740800   -1.90030200
 H                  3.13327200    1.45472400    1.36058600
 H                  0.72003500    1.87782500    1.03978400
 C                  4.70247900   -0.29524700   -0.08996300
 C                  5.30514100   -0.28596700    1.18077900
 C                  5.50085900   -0.58651900   -1.21050300
 C                  6.66423000   -0.56287100    1.32546000
 H                  4.70234000   -0.08647900    2.06203100
 C                  6.86113400   -0.85674900   -1.06431700
 H                  5.06155800   -0.57606100   -2.20388400
 C                  7.44750200   -0.84763400    0.20393900
 H                  7.10997800   -0.56139200    2.31649500
 H                  7.46410400   -1.06961700   -1.94298700
 H                  8.50701800   -1.06077500    0.31748400
 Ni                -1.48130800    1.01170600   -0.81665900
 C                 -1.69123400   -0.94342600    2.07811400
 N                 -0.94453900   -0.27011400    2.65782900
 C                 -1.72357200    2.89986900   -0.24327200
 C                 -1.81611700    3.96532000   -1.16982000
 C                 -1.75941100    3.28112900    1.11861900
 C                 -1.92237600    5.30554400   -0.77687800
 H                 -1.80667000    3.75075500   -2.24023300
 C                 -1.87375900    4.61590900    1.52991000
 H                 -1.69451900    2.51461100    1.89263900
 C                 -1.95347800    5.63838500    0.58058800
 H                 -1.98634300    6.09017100   -1.52977300
 H                 -1.89846800    4.85751900    2.59181600
 H                 -2.04079100    6.67688100    0.89281300
 H                 -4.43154600   -1.59950200    0.17291600
 
55
TS2a-1   SCF Done:  E(UM06) =  -1398.04557599
 O                 -4.48298900   -2.34652200    1.83961600
 C                 -4.14869600   -2.28902400    0.67476500
 C                 -2.97226700   -1.46454700    0.14182100
 O                 -4.78972000   -2.88763200   -0.33736500
 C                 -5.99120100   -3.63332400    0.00803000
 H                 -5.71975100   -4.41111000    0.72793900
 H                 -6.69636200   -2.95044300    0.49142300
 C                 -6.55114800   -4.21578800   -1.27278600
 H                 -7.45782200   -4.78717500   -1.04442800
 H                 -6.81322200   -3.42579400   -1.98490000
 H                 -5.83057500   -4.89033400   -1.74770000
 C                 -3.45529000   -0.01324900   -0.20723700
 H                 -3.66385200    0.50399400    0.73679400
 C                 -2.48715100    0.78502100   -1.06264400
 C                 -2.48458900    2.25145800   -0.90101700
 H                 -3.17906600    2.63639100   -0.15236700
 H                 -2.54107800    2.83038800   -1.82425800
 H                 -2.49183900    0.45471800   -2.10630800
 C                  1.61702400   -0.20640300   -1.41078700
 C                  2.86469300   -0.81054800   -1.36124700
 C                  3.58382700   -0.84500200   -0.15359400
 C                  2.96785200   -0.24637300    0.95896100
 C                  1.71572200    0.33643700    0.83104400
 N                  1.03384300    0.36782200   -0.33524200
 H                  1.04549800   -0.18437900   -2.33294200
 H                  3.26002300   -1.27317800   -2.25915300
 H                  3.46524700   -0.21157800    1.92213900
 H                  1.23161900    0.80378400    1.68190300
 C                  4.91919400   -1.48029800   -0.05852300
 C                  5.33117400   -2.11438200    1.12772500
 C                  5.80349600   -1.46247500   -1.15250100
 C                  6.58704100   -2.71394500    1.21529700
 H                  4.65578800   -2.16195400    1.97698400
 C                  7.06115700   -2.05778100   -1.06078500
 H                  5.51740300   -0.95721200   -2.07053200
 C                  7.45726100   -2.68692700    0.12237600
 H                  6.88309300   -3.20813100    2.13670400
 H                  7.73458200   -2.02467400   -1.91305400
 H                  8.43677700   -3.15215200    0.19230700
 Ni                -0.66888200    1.35465100   -0.48206100
 C                 -1.89770200   -1.44688200    1.13797200
 N                 -1.06730200   -1.43488900    1.94961800
 C                 -1.01149000    3.26690600   -0.16837200
 C                 -0.39410200    4.18240900   -1.04616200
 C                 -1.08050400    3.60958100    1.19955900
 C                  0.18707200    5.35940900   -0.56777800
 H                 -0.36809400    3.96954800   -2.11401300
 C                 -0.49825500    4.78582600    1.67766600
 H                 -1.59735900    2.94924600    1.89452000
 C                  0.14155300    5.66483300    0.79678800
 H                  0.67102700    6.04335500   -1.26198100
 H                 -0.55220100    5.02247400    2.73833300
 H                  0.58562100    6.58512700    1.16745300
 H                 -4.42449300   -0.14375800   -0.71529800
 H                 -2.59439300   -1.93426800   -0.77192900

55
IN4a-1   SCF Done:  E(UM06) =  -1398.08786543
 O                 -2.54362300   -2.68948500   -1.25605300
 C                 -3.35668300   -2.46814500   -0.38274900
 C                 -3.04353200   -2.32548400    1.11056900
 O                 -4.67003000   -2.30790800   -0.58681500
 H                 -3.72071700   -2.99760600    1.65340300
 C                 -5.12506000   -2.36885300   -1.96779100
 H                 -4.61260500   -1.58623700   -2.53544800
 H                 -4.83848200   -3.33885800   -2.38473500
 C                 -6.62691300   -2.17411300   -1.96255800
 H                 -7.00017000   -2.21299100   -2.99201600
 H                 -7.12543300   -2.96111100   -1.38641000
 H                 -6.89742300   -1.20246200   -1.53540100
 C                 -3.30141700   -0.87343900    1.62311900
 H                 -2.99782000   -0.85007600    2.67770700
 C                 -2.61288400    0.24712100    0.82482800
 C                 -3.06429800    1.60958100    1.42104000
 H                 -2.68694300    1.71151300    2.44772000
 H                 -4.16704700    1.63777300    1.49843800
 H                 -3.03716300    0.21322600   -0.19602500
 C                  1.79991600   -0.20550600   -0.91694600
 C                  3.16196400   -0.31992000   -1.15601100
 C                  4.07390600   -0.22557500   -0.09114500
 C                  3.52689700   -0.01318300    1.18572500
 C                  2.15226600    0.08969000    1.34417400
 N                  1.28365600   -0.00322100    0.31448000
 H                  1.08439500   -0.28556700   -1.72876500
 H                  3.50327400   -0.50650900   -2.16842300
 H                  4.16469600    0.09310800    2.05658400
 H                  1.71722800    0.25642600    2.32420200
 C                  5.53571300   -0.34599600   -0.30483400
 C                  6.36062300   -0.92450700    0.67663400
 C                  6.12771500    0.11273600   -1.49540600
 C                  7.73465800   -1.04371700    0.47104500
 H                  5.92195600   -1.30846800    1.59308100
 C                  7.50286600   -0.00161100   -1.69613100
 H                  5.51317500    0.58368400   -2.25734400
 C                  8.31115100   -0.58162900   -0.71491000
 H                  8.35416400   -1.50390900    1.23607500
 H                  7.94373200    0.36760500   -2.61816200
 H                  9.38222100   -0.67324600   -0.87369300
 Ni                -0.67001400    0.10283500    0.59534200
 C                 -1.67936600   -2.78853300    1.38890200
 N                 -0.62781500   -3.19125700    1.67446200
 C                 -2.61684600    2.80745300    0.60992400
 C                 -3.29878100    3.17021700   -0.56245900
 C                 -1.50437800    3.57575100    0.98825200
 C                 -2.87839000    4.25361100   -1.33779100
 H                 -4.17362400    2.59905500   -0.86743500
 C                 -1.08062500    4.66334400    0.21897800
 H                 -0.97036500    3.32262400    1.90226700
 C                 -1.76480900    5.00468800   -0.95065800
 H                 -3.42524200    4.51628800   -2.24040900
 H                 -0.21911400    5.24609800    0.53669000
 H                 -1.43901600    5.85128700   -1.54970800
 H                 -4.39709300   -0.75439500    1.61575800

55
IN3a-2   SCF Done:  E(UM06) =  -1398.05960277
 O                 -2.36381800    0.87238600   -0.89745300
 C                 -2.04478100    2.00552200   -0.57401300
 C                 -2.51777000    2.63940300    0.75429000
 O                 -1.27939400    2.71514700   -1.40043200
 H                 -1.66102500    3.13295500    1.23121000
 C                 -0.77204400    4.05050900   -1.09356300
 H                 -1.61223000    4.71936300   -0.89000900
 H                 -0.13347900    3.98773000   -0.20692700
 C                  0.01294900    4.51194800   -2.30353800
 H                  0.41702300    5.51126500   -2.10804400
 H                  0.84790700    3.83494900   -2.51138500
 H                 -0.62828900    4.56537800   -3.18921600
 C                 -3.09087500    1.59101500    1.74006400
 H                 -3.46781600    2.14909000    2.60875300
 H                 -3.95274300    1.09335600    1.28348600
 C                 -2.04952800    0.58150000    2.16943100
 C                 -2.37897300   -0.71445000    2.56127400
 H                 -3.41617500   -1.05036600    2.55152500
 H                 -1.71387500   -1.29495200    3.19766200
 H                 -1.09383600    1.00005100    2.48658500
 C                  1.15656800   -0.70840800    1.55156100
 C                  2.53780100   -0.58493300    1.47398800
 C                  3.14566200   -0.27208600    0.24631000
 C                  2.28680000   -0.10769500   -0.85388000
 C                  0.91526000   -0.25562800   -0.69184100
 N                  0.34133200   -0.54508400    0.49230700
 H                  0.67332700   -0.94300800    2.49528600
 H                  3.12973600   -0.71099600    2.37429200
 H                  2.67940500    0.10572500   -1.84244200
 H                  0.24090100   -0.14871100   -1.53551900
 C                  4.61551500   -0.12445500    0.11935500
 C                  5.16954000    0.79386800   -0.79048000
 C                  5.48665700   -0.89802200    0.90728800
 C                  6.55199000    0.93539400   -0.90644000
 H                  4.51573600    1.41774500   -1.39308800
 C                  6.86890900   -0.75900100    0.78602800
 H                  5.08096200   -1.62998300    1.59969600
 C                  7.40680100    0.15880800   -0.11989400
 H                  6.96137400    1.65674600   -1.60854400
 H                  7.52612300   -1.37313700    1.39576700
 H                  8.48398200    0.26778200   -0.21268100
 Ni                -1.71770000   -0.83864100    0.63069700
 C                 -3.51325600    3.68221500    0.47257800
 N                 -4.31671700    4.49260200    0.25914400
 C                 -3.56897600   -4.00547000   -1.65657400
 C                 -3.28884800   -2.80561900   -0.99007800
 C                 -2.06064000   -2.55433300   -0.32921100
 C                 -1.12956600   -3.61932900   -0.39045700
 C                 -1.38936800   -4.82714200   -1.04957100
 C                 -2.61628800   -5.02729500   -1.68902500
 H                 -4.52992600   -4.14265900   -2.15101200
 H                 -4.06283400   -2.03567900   -0.99429500
 H                 -0.15630800   -3.50631100    0.09065600
 H                 -0.63472900   -5.61274600   -1.06555700
 H                 -2.82545300   -5.96243200   -2.20439300

55
TS2a-2   SCF Done:  E(UM06) =  -1398.03463901  
 O                  2.00575800    2.00741400    1.73723000
 C                  2.37874700    2.30173700    0.61883500
 C                  3.83136800    2.02773800    0.17255600
 O                  1.52163700    2.90156100   -0.21850000
 H                  4.00710600    2.35627500   -0.85492000
 C                  1.86843900    3.28308700   -1.57897600
 H                  2.70570500    3.98782300   -1.55197900
 H                  2.16275400    2.38787100   -2.13471900
 C                  0.63798500    3.92415900   -2.18823500
 H                  0.86167200    4.22944000   -3.21645200
 H                 -0.20007100    3.21946200   -2.21100800
 H                  0.33645600    4.81152500   -1.62178500
 C                  4.14962300    0.50622300    0.26644300
 H                  5.23515000    0.40667000    0.10164800
 H                  3.95444900    0.18500400    1.29502700
 C                  3.34551300   -0.31719700   -0.72836800
 C                  3.29188800   -1.76887700   -0.51128000
 H                  3.80703800   -2.13177200    0.37951700
 H                  3.51980400   -2.38645200   -1.38006000
 H                  3.55014600   -0.03532800   -1.76626600
 C                 -1.40789700   -1.01428300   -0.93230000
 C                 -2.76571200   -0.74460700   -0.84653200
 C                 -3.23365900    0.23332900    0.04847300
 C                 -2.26190700    0.89063200    0.82161200
 C                 -0.91944800    0.56824500    0.67791800
 N                 -0.48177100   -0.37253000   -0.18814200
 H                 -1.03418200   -1.77314900   -1.61204400
 H                 -3.45002500   -1.28365600   -1.49280300
 H                 -2.54414100    1.63966600    1.55363200
 H                 -0.15912800    1.07481100    1.26348400
 C                 -4.67568300    0.55334300    0.16956200
 C                 -5.09930900    1.85846300    0.47945300
 C                 -5.65136700   -0.44132500   -0.02362200
 C                 -6.45657500    2.15885000    0.58933800
 H                 -4.36525900    2.64828000    0.61026200
 C                 -7.00786600   -0.14011800    0.09295100
 H                 -5.34716700   -1.46122000   -0.23993800
 C                 -7.41583100    1.16098000    0.39814600
 H                 -6.76455800    3.17520900    0.81955400
 H                 -7.74634500   -0.92454600   -0.04904400
 H                 -8.47318800    1.39544400    0.48660400
 Ni                 1.45714400   -0.79001900   -0.38117200
 C                  4.73057500    2.80669900    1.03204200
 N                  5.45648600    3.40799500    1.71004000
 C                  1.67095000   -2.76743000   -0.10448800
 C                  1.21539400   -3.61518200   -1.13524800
 C                  1.52111100   -3.21832100    1.22391300
 C                  0.58816100   -4.83168200   -0.85146000
 H                  1.36024900   -3.32280800   -2.17487800
 C                  0.89313600   -4.43255400    1.51016000
 H                  1.89976500   -2.60991600    2.04423400
 C                  0.41958400   -5.24537200    0.47369700
 H                  0.23852200   -5.46199600   -1.66685900
 H                  0.78000700   -4.75030500    2.54478400
 H                 -0.06026700   -6.19507100    0.69616900


55
IN4a-2   SCF Done:  E(UM06) =  -1398.07740314 
 O                 -1.41360300    1.29036100   -0.84651800
 C                 -2.23382400    2.08136200   -0.39565000
 C                 -3.60429600    1.62279100    0.14487300
 O                 -1.91919600    3.37213800   -0.39105900
 H                 -3.74532400    2.07699200    1.13551300
 C                 -2.75871900    4.41661800    0.19319300
 H                 -3.69172300    4.47946500   -0.37190700
 H                 -2.97855600    4.15283300    1.23175700
 C                 -1.97594200    5.70999000    0.10857300
 H                 -2.57729700    6.51929500    0.53706900
 H                 -1.03864700    5.64038800    0.67028300
 H                 -1.74789800    5.96319600   -0.93186300
 C                 -3.73381800    0.08360500    0.28089200
 H                 -4.78799000   -0.10557900    0.55020600
 H                 -3.58542000   -0.36039700   -0.70983900
 C                 -2.76236900   -0.50805700    1.31843000
 C                 -3.13637500   -1.99056300    1.60641900
 H                 -4.20869500   -2.07161400    1.86424700
 H                 -2.58286600   -2.31601200    2.49778700
 H                 -2.97428000    0.02070500    2.26773200
 C                  1.62839400    0.67461800   -0.53717500
 C                  2.99838200    0.73734200   -0.74929200
 C                  3.87860200    0.04027800    0.09568700
 C                  3.28915500   -0.69756100    1.13702500
 C                  1.91006500   -0.71100200    1.28390800
 N                  1.06928500   -0.03961600    0.46465600
 H                  0.93606100    1.20661500   -1.17936500
 H                  3.37154900    1.31474000   -1.58853800
 H                  3.89760000   -1.24325400    1.85045400
 H                  1.44575900   -1.27179600    2.08958100
 C                  5.34742800    0.08406300   -0.09859600
 C                  6.15045200   -1.02642400    0.21898000
 C                  5.97066300    1.23863300   -0.60593900
 C                  7.53196900   -0.98288200    0.03400600
 H                  5.69015300   -1.93864900    0.58730800
 C                  7.35283400    1.28213000   -0.78527300
 H                  5.37361400    2.11566000   -0.83835700
 C                  8.13896200    0.17162800   -0.46703000
 H                  8.13374000   -1.85479800    0.27609200
 H                  7.81641400    2.18694900   -1.16909200
 H                  9.21573000    0.20540100   -0.60920100
 Ni                -0.88171000   -0.17692000    0.76842500
 C                 -4.66667400    2.14602300   -0.72552100
 N                 -5.51514500    2.52859800   -1.42023900
 C                 -2.85507500   -2.97187500    0.48381200
 C                 -3.83709900   -3.29389400   -0.46545100
 C                 -1.59775500   -3.58614200    0.35720700
 C                 -3.57066900   -4.17969200   -1.51433000
 H                 -4.82665100   -2.85003200   -0.37843400
 C                 -1.32551000   -4.47603400   -0.68407900
 H                 -0.82640400   -3.37104700    1.09428700
 C                 -2.31187200   -4.77329400   -1.62965800
 H                 -4.35020200   -4.40962800   -2.23698200
 H                 -0.34547100   -4.94249400   -0.75390900
 H                 -2.10336200   -5.46602200   -2.44112200

76
IN3a-3   SCF Done:  E(UM06) =  -1877.17850956
 O                 -2.13056200   -1.07234700    3.15407000
 C                 -2.91194500   -1.92291900    2.77844700
 C                 -3.68757200   -1.89373100    1.45737000
 O                 -3.19246300   -3.04808900    3.44312200
 H                 -4.68695200   -2.30122100    1.64865400
 C                 -2.47456100   -3.26554800    4.69248500
 H                 -1.40130100   -3.25907700    4.47996700
 H                 -2.69672300   -2.43280800    5.36611000
 C                 -2.93470300   -4.59285700    5.25711800
 H                 -2.41098100   -4.78500400    6.20020500
 H                 -4.01136000   -4.58476900    5.45769200
 H                 -2.71261100   -5.41403600    4.56717300
 C                 -3.01532600   -2.82015700    0.39419800
 H                 -3.55851700   -2.69995600   -0.54905700
 C                 -1.52501100   -2.65799700    0.16929000
 C                 -0.93476400   -3.20701800   -0.97350000
 H                 -1.55290100   -3.66415700   -1.74330700
 H                  0.10275400   -3.53724500   -0.96351800
 H                 -0.91878400   -2.55266600    1.07007000
 C                 -0.79765900    1.13889500    0.78640500
 C                 -0.69096900    2.44571800    1.24532800
 C                 -0.73846300    3.51542200    0.33581500
 C                 -0.90455400    3.17679300   -1.01605300
 C                 -1.00386000    1.84153100   -1.39029600
 N                 -0.94716100    0.82065300   -0.51490100
 H                 -0.79011100    0.31134000    1.48678200
 H                 -0.60015700    2.62270800    2.31203800
 H                 -0.93555100    3.94232700   -1.78432300
 H                 -1.13428700    1.56614300   -2.43123800
 C                 -0.62094000    4.92609200    0.77920100
 C                 -1.31114500    5.95133900    0.10798700
 C                  0.18606900    5.26949500    1.87857500
 C                 -1.19929700    7.27733200    0.52550400
 H                 -1.95897200    5.70670900   -0.72883200
 C                  0.30094400    6.59661400    2.29170400
 H                  0.74579100    4.49696600    2.39791500
 C                 -0.39204400    7.60554500    1.61775900
 H                 -1.74858200    8.05403500    0.00008900
 H                  0.93684900    6.84286900    3.13793000
 H                 -0.30424600    8.63916900    1.94155100
 Ni                -0.84326900   -1.18596800   -1.18271100
 C                 -3.88185300   -0.51743900    0.99344400
 N                 -4.10570100    0.55486700    0.61054500
 C                 -1.72883500   -1.04989100   -3.01055700
 C                 -1.16490000   -1.66650900   -4.15529600
 C                 -2.92871400   -0.33931200   -3.25931000
 C                 -1.72782100   -1.57400600   -5.43498100
 H                 -0.24840200   -2.25152400   -4.05074300
 C                 -3.52010000   -0.24924400   -4.52681000
 H                 -3.42864300    0.16831600   -2.43248900
 C                 -2.91651000   -0.86381900   -5.62748300
 H                 -1.24403900   -2.06197500   -6.28063200
 H                 -4.44972300    0.30425600   -4.65612500
 H                 -3.36559100   -0.79383700   -6.61614400
 H                 -3.21772300   -3.84183500    0.74530600
 C                  1.96533700   -1.79855900    0.45650100
 C                  3.33731300   -1.77304500    0.68188500
 C                  4.16758600   -1.00689800   -0.15265100
 C                  3.53265400   -0.29429300   -1.18363600
 C                  2.15226600   -0.37333900   -1.32888900
 N                  1.36245800   -1.11388000   -0.53046400
 H                  1.31814700   -2.38890600    1.09917700
 H                  3.74821400   -2.33165900    1.51641100
 H                  4.10547200    0.30288500   -1.88560800
 H                  1.65104400    0.17469900   -2.12224500
 C                  5.63695700   -0.95533300    0.04464600
 C                  6.36098600    0.21729300   -0.23538000
 C                  6.33743700   -2.08007100    0.51616900
 C                  7.74220900    0.26340000   -0.04753300
 H                  5.83827400    1.10580600   -0.57780300
 C                  7.71933500   -2.03389700    0.69830600
 H                  5.80128800   -3.00320200    0.71714100
 C                  8.42684900   -0.86196300    0.41837700
 H                  8.28283900    1.18171100   -0.26065500
 H                  8.24432300   -2.91663900    1.05346600
 H                  9.50333400   -0.82605900    0.56230800

76
TS2a-3  SCF Done:  E(UM06) =  -1877.14076452
 O                  1.20024700   -3.05332800   -2.33973900
 C                 -0.01471600   -3.04453400   -2.33041900
 C                 -0.80286300   -4.19800900   -1.67404500
 O                 -0.66618200   -2.04338100   -2.93768200
 H                 -1.88057100   -4.01918900   -1.70055000
 C                 -2.11661800   -1.97513400   -3.01959800
 H                 -2.49314800   -2.88207100   -3.50331700
 H                 -2.52614600   -1.90282800   -2.00813000
 C                 -2.46043200   -0.74795300   -3.83975700
 H                 -3.54938400   -0.67080900   -3.93392300
 H                 -2.09047400    0.16298200   -3.35809800
 H                 -2.03060700   -0.81542600   -4.84468300
 C                 -0.37417000   -4.37560000   -0.18902200
 H                 -0.77475400   -5.35288500    0.13279400
 H                  0.71752200   -4.46141800   -0.16307100
 C                 -0.86320400   -3.23700000    0.69119900
 C                 -0.30299700   -3.16581000    2.03940200
 H                  0.44002000   -3.92792200    2.28179000
 H                 -1.01676000   -3.04122900    2.85432300
 H                 -1.95132000   -3.12154100    0.65734300
 C                 -2.67805300   -0.26520400    1.17540200
 C                 -3.76143100    0.60181400    1.10120900
 C                 -3.68639200    1.75102400    0.29606800
 C                 -2.47980700    1.94549300   -0.39742200
 C                 -1.44367600    1.02898000   -0.26040600
 N                 -1.51913800   -0.07195300    0.51349800
 H                 -2.73579500   -1.16134400    1.78564900
 H                 -4.66531700    0.36384400    1.65265300
 H                 -2.33178000    2.81857200   -1.02469800
 H                 -0.50618100    1.17951700   -0.78577900
 C                 -4.81613100    2.70467700    0.18364500
 C                 -5.06137700    3.39161600   -1.01917500
 C                 -5.66669500    2.94515400    1.27787400
 C                 -6.12497400    4.28751700   -1.12435400
 H                 -4.43179300    3.20524000   -1.88454900
 C                 -6.72698600    3.84491000    1.17238200
 H                 -5.48213500    2.44501200    2.22431200
 C                 -6.96132900    4.51868400   -0.02911300
 H                 -6.30369700    4.80110400   -2.06528600
 H                 -7.36671300    4.02443000    2.03232100
 H                 -7.78869700    5.21838300   -0.11107900
 Ni                 0.11116500   -1.44725000    0.85308800
 C                 -0.55026000   -5.41875900   -2.44995300
 N                 -0.35027700   -6.39350800   -3.04874300
 C                  3.01798000   -1.61035800    3.94733000
 C                  2.24232900   -2.07804800    2.88379200
 C                  0.87888600   -1.73639400    2.75016500
 C                  0.31945300   -0.94853500    3.77861200
 C                  1.08873500   -0.47561700    4.84692000
 C                  2.44640500   -0.80005900    4.93535200
 H                  4.06953200   -1.88509400    4.01151500
 H                  2.70750800   -2.72367500    2.13868900
 H                 -0.74197300   -0.70079100    3.74797500
 H                  0.62549300    0.14086900    5.61560600
 H                  3.04556200   -0.44194400    5.76898000
 C                  2.22330200   -0.24495900   -0.92741100
 C                  3.21387900    0.63472300   -1.34827700
 C                  3.56938200    1.73383200   -0.54911600
 C                  2.87604300    1.87026000    0.66524800
 C                  1.90583300    0.94164400    1.01883500
 N                  1.56572800   -0.10765100    0.24290800
 H                  1.94625100   -1.09809700   -1.53911200
 H                  3.71833300    0.44237200   -2.28950700
 H                  3.07463100    2.70270600    1.33226000
 H                  1.37441400    1.02954600    1.96107900
 C                  4.62065900    2.69519600   -0.96181700
 C                  5.44007800    3.31989900   -0.00419900
 C                  4.82277100    3.00298100   -2.31940500
 C                  6.42997800    4.22223800   -0.39255100
 H                  5.31957600    3.07908800    1.04812700
 C                  5.80987700    3.90927000   -2.70566500
 H                  4.18868900    2.54918600   -3.07564200
 C                  6.61795300    4.52183400   -1.74431600
 H                  7.05923800    4.68660400    0.36205600
 H                  5.94400900    4.14063000   -3.75900700
 H                  7.38853000    5.22599700   -2.04625100

76
IN4a-3   SCF Done:  E(UM06) =  -1877.20963464
 O                 -2.83860600   -1.92143300   -2.53372800
 C                 -2.33896700   -3.01201300   -2.34209400
 C                 -0.83771700   -3.31425200   -2.30235600
 O                 -3.03383100   -4.13693900   -2.13406000
 H                 -0.65820100   -4.15561300   -2.98471100
 C                 -4.48261800   -4.00959900   -2.09605300
 H                 -4.74789000   -3.31317900   -1.29487600
 H                 -4.81889700   -3.58402600   -3.04625900
 C                 -5.05563200   -5.39132800   -1.85910000
 H                 -6.14898900   -5.32848400   -1.82302200
 H                 -4.77739000   -6.07794400   -2.66594500
 H                 -4.70369000   -5.80670400   -0.90867900
 C                 -0.37496800   -3.74863300   -0.87613500
 H                  0.71295200   -3.89156000   -0.92576500
 C                 -0.75902200   -2.78491900    0.25647000
 C                 -0.39123800   -3.45371200    1.60850800
 H                  0.70129900   -3.49939100    1.72330000
 H                 -0.73668100   -4.50623400    1.62235800
 H                 -1.86550500   -2.72721700    0.25416900
 C                  2.28032900    0.63575100   -0.82853100
 C                  3.62970100    0.94435800   -0.94700500
 C                  4.57643100    0.27235300   -0.15615200
 C                  4.07426500   -0.69970600    0.72590900
 C                  2.70968200   -0.95234200    0.77608100
 N                  1.80462000   -0.30153300    0.01686900
 H                  1.54163000    1.14769200   -1.43638700
 H                  3.93740800    1.69190000   -1.67072300
 H                  4.73621800   -1.24728700    1.38863400
 H                  2.31093100   -1.70344400    1.45038200
 C                  6.02593800    0.57169600   -0.24506500
 C                  6.98307000   -0.43846100   -0.03987600
 C                  6.47657800    1.87226900   -0.53505800
 C                  8.34629100   -0.15687700   -0.12439000
 H                  6.65915000   -1.45548600    0.16134100
 C                  7.84029000    2.15317500   -0.61443200
 H                  5.75700000    2.67380900   -0.67505400
 C                  8.78066200    1.13994500   -0.41062600
 H                  9.06961600   -0.95360600    0.02744800
 H                  8.16801900    3.16663800   -0.83017100
 H                  9.84309300    1.35911700   -0.47451700
 Ni                -0.19249100   -0.85774800    0.04131600
 C                 -0.07790300   -2.17843500   -2.83804100
 N                  0.56390200   -1.35014600   -3.34023100
 C                 -0.98595700   -2.75696100    2.81418700
 C                 -2.32535100   -2.97793600    3.17312500
 C                 -0.23697800   -1.86358600    3.59611700
 C                 -2.90115700   -2.32245200    4.26425600
 H                 -2.92220000   -3.67760700    2.59092300
 C                 -0.80506300   -1.20730500    4.69182700
 H                  0.80739500   -1.68715800    3.34743200
 C                 -2.14241500   -1.43153100    5.02882900
 H                 -3.94038600   -2.51329800    4.52209400
 H                 -0.20060700   -0.52468300    5.28490200
 H                 -2.58648500   -0.92399300    5.88150200
 H                 -0.80714500   -4.75456100   -0.72988300
 C                 -0.54028500    2.03324100    0.71827500
 C                 -1.14088000    3.28504300    0.73003000
 C                 -2.19503000    3.56671200   -0.15570600
 C                 -2.58123400    2.52645000   -1.01825700
 C                 -1.93326500    1.29942200   -0.96279000
 N                 -0.91997300    1.03717400   -0.10918500
 H                  0.27489600    1.80293500    1.39726600
 H                 -0.79863400    4.02682400    1.44410300
 H                 -3.37020300    2.67151300   -1.74889100
 H                 -2.22179900    0.48497800   -1.62077000
 C                 -2.86336000    4.89024200   -0.17870100
 C                 -4.23471800    4.99878800   -0.47249600
 C                 -2.14156700    6.06670900    0.09315100
 C                 -4.86350400    6.24348000   -0.49100800
 H                 -4.81788500    4.10226800   -0.66223600
 C                 -2.77100300    7.31096700    0.06981800
 H                 -1.07646600    6.01093400    0.29961900
 C                 -4.13448600    7.40450300   -0.22105600
 H                 -5.92607700    6.30502500   -0.71059200
 H                 -2.19370300    8.20889300    0.27366900
 H                 -4.62487300    8.37408000   -0.23732200

55
TS3a-1   SCF Done:  E(UM06) =  -1398.05421534
 O                 -4.19201300   -2.02820100    1.97192300
 C                 -3.51677000   -2.35255500    1.01931400
 C                 -3.62290700   -1.59369200   -0.32067400
 O                 -2.64159800   -3.36118600    1.13828000
 C                 -1.80318400   -3.81776500    0.04235100
 H                 -2.44135600   -4.22455400   -0.74983100
 H                 -1.22949500   -2.97089100   -0.34981600
 C                 -0.88323700   -4.88519700    0.60024100
 H                 -0.24210900   -5.26623300   -0.20252600
 H                 -0.24421100   -4.47644800    1.39017000
 H                 -1.45731500   -5.72235100    1.01105100
 C                 -2.95870800   -0.19855500   -0.20943600
 H                 -3.40823100    0.38259500    0.59565300
 H                 -1.76723200   -0.62064100    0.70109200
 C                 -2.64919600    0.50060300   -1.43739700
 C                 -3.02305900    1.97709200   -1.62005300
 H                 -4.11807400    2.08632500   -1.68802200
 H                 -2.62421700    2.30870100   -2.58759800
 H                 -2.78421200   -0.08537800   -2.35066900
 C                  1.74017900   -0.63526400   -1.29260600
 C                  3.12499700   -0.66517900   -1.22880000
 C                  3.79068100   -0.13613500   -0.10912000
 C                  2.97983800    0.40798800    0.90245700
 C                  1.59967200    0.40017000    0.76922500
 N                  0.96960600   -0.11260700   -0.31185000
 H                  1.21443200   -1.04447400   -2.14908600
 H                  3.67762800   -1.12188700   -2.04275800
 H                  3.41676100    0.85657600    1.78795800
 H                  0.96167300    0.81489300    1.54159800
 C                  5.26803000   -0.15554800   -0.00003400
 C                  5.89470300   -0.29441900    1.25171900
 C                  6.07469700   -0.03818500   -1.14644400
 C                  7.28516800   -0.31821500    1.35210900
 H                  5.29227200   -0.41164800    2.14780100
 C                  7.46501400   -0.05556600   -1.04285000
 H                  5.61280000    0.09343900   -2.12063900
 C                  8.07539200   -0.19722000    0.20610400
 H                  7.75128400   -0.43734700    2.32641900
 H                  8.07170500    0.04681900   -1.93848700
 H                  9.15893000   -0.21338100    0.28581600
 Ni                -0.96582600   -0.03005500   -0.49946900
 C                 -5.04092100   -1.42301800   -0.66516200
 N                 -6.15493600   -1.27080900   -0.95375700
 C                 -2.51650400    2.91619000   -0.54115300
 C                 -3.33518400    3.30139100    0.53016100
 C                 -1.20577200    3.42031300   -0.58649600
 C                 -2.85802900    4.14979100    1.53484700
 H                 -4.36022000    2.93933400    0.57463200
 C                 -0.72593100    4.27249900    0.40992600
 H                 -0.56146200    3.15038700   -1.42103500
 C                 -1.55090200    4.63738300    1.47923000
 H                 -3.51186200    4.43399400    2.35580500
 H                  0.28863400    4.65912400    0.34777900
 H                 -1.18024400    5.30267400    2.25488200
 H                 -3.15493400   -2.14051900   -1.14219800

55
IN5a-1   SCF Done:  E(UM06) =  -1398.06437503
 O                  2.49404300    3.48778800    1.14780800
 C                  3.20017400    2.59285700    0.73490400
 C                  3.07450100    1.11335200    1.14250500
 O                  4.19041400    2.73265500   -0.14802600
 C                  4.38563800    4.06833800   -0.70069900
 H                  3.45691800    4.37416900   -1.19065100
 H                  4.58493000    4.75579800    0.12644300
 C                  5.54399800    3.99477500   -1.67242900
 H                  5.71511900    4.98734700   -2.10386600
 H                  6.46322600    3.67570300   -1.16934900
 H                  5.32968900    3.29787600   -2.48979100
 C                  2.54315400    0.27331200   -0.03010800
 H                  3.18793400    0.33571600   -0.90178700
 H                  0.97275900    1.65371100   -1.86808800
 C                  1.68353900   -0.81520300    0.11124900
 C                  1.62508600   -1.95539500   -0.89335900
 H                  1.95182300   -1.59156300   -1.87454200
 H                  0.58812500   -2.29603900   -1.00038600
 H                  1.28036000   -1.04390800    1.09971700
 C                 -2.14751500    0.51389400   -1.49769800
 C                 -3.52093900    0.32375000   -1.43799300
 C                 -4.17386800    0.29218100   -0.19341900
 C                 -3.36675900    0.46484900    0.94408000
 C                 -1.99806900    0.64534100    0.80144100
 N                 -1.38143300    0.66765500   -0.39875800
 H                 -1.62826200    0.55805200   -2.44941000
 H                 -4.07848800    0.22561600   -2.36324600
 H                 -3.79088100    0.43487600    1.94182400
 H                 -1.36219100    0.76978900    1.67313400
 C                 -5.63809900    0.08614400   -0.08595700
 C                 -6.37978200    0.70830300    0.93441000
 C                 -6.31488700   -0.74030000   -1.00102900
 C                 -7.75659000    0.51079100    1.03427700
 H                 -5.88267400    1.37069200    1.63725100
 C                 -7.69059800   -0.94180600   -0.89505500
 H                 -5.75853600   -1.24892200   -1.78297100
 C                 -8.41664300   -0.31626400    0.12172400
 H                 -8.31452400    1.00795500    1.82313400
 H                 -8.19433600   -1.59283600   -1.60442900
 H                 -9.48898700   -0.47229800    0.20246600
 Ni                 0.63386500    0.81871600   -0.54067800
 C                  2.24360700    0.99846200    2.34546200
 N                  1.57560800    0.87126100    3.28561400
 C                  2.49265100   -3.13015700   -0.46371100
 C                  3.85358000   -3.17921500   -0.80024900
 C                  1.95626200   -4.17252000    0.30564900
 C                  4.65749400   -4.24051300   -0.37888300
 H                  4.28454200   -2.38223600   -1.40251700
 C                  2.75751300   -5.23529900    0.73064900
 H                  0.90074000   -4.15340700    0.56953000
 C                  4.11190100   -5.27239800    0.39003200
 H                  5.70886100   -4.26381300   -0.65489800
 H                  2.32216600   -6.03582400    1.32368700
 H                  4.73605100   -6.10003300    0.71695400
 H                  4.08043700    0.74989700    1.39975700

55
TS3a-2   SCF Done:  E(UM06) =  -1398.03825880
 O                  1.88971500   -2.35907100    0.41455800
 C                  3.06591100   -2.22167500    0.15244000
 C                  3.62877100   -0.92851800   -0.49156700
 O                  3.90993800   -3.22814500    0.40680300
 C                  5.34352200   -3.16174800    0.15451600
 H                  5.51876600   -2.90863600   -0.89516300
 H                  5.78088000   -2.38587600    0.79142100
 C                  5.91374600   -4.52554200    0.48669500
 H                  6.99589000   -4.51471500    0.31610600
 H                  5.73074000   -4.78227300    1.53527200
 H                  5.47093000   -5.29953900   -0.14857600
 C                  2.77869900    0.32484000   -0.21155900
 H                  3.15961600    1.16056200   -0.79884000
 H                  1.62936100    0.08685600   -1.24704100
 C                  2.41282500    0.63222700    1.15617400
 C                  2.65081000    2.03393800    1.73084900
 H                  3.73080400    2.22592100    1.85227500
 H                  2.22542900    2.05954800    2.74279900
 H                  2.59163500   -0.15888300    1.88782100
 C                 -1.65369000   -1.33761900    0.33145100
 C                 -3.01875500   -1.58104500    0.34480600
 C                 -3.91809100   -0.57986300   -0.06239100
 C                 -3.35190900    0.64001900   -0.47311800
 C                 -1.97586100    0.80911200   -0.46214600
 N                 -1.12008700   -0.15826000   -0.06116900
 H                 -0.94721000   -2.10379000    0.63218000
 H                 -3.37169500   -2.56040600    0.64942900
 H                 -3.97824300    1.46877900   -0.78502300
 H                 -1.52589500    1.74453700   -0.77591100
 C                 -5.38383100   -0.79790200   -0.06416900
 C                 -6.20113200   -0.17740100   -1.02668000
 C                 -5.99030800   -1.62820200    0.89610700
 C                 -7.57999400   -0.38451800   -1.03052900
 H                 -5.75288700    0.44962700   -1.79183100
 C                 -7.37014300   -1.82909800    0.89405400
 H                 -5.38391700   -2.09845500    1.66479300
 C                 -8.17012500   -1.20992600   -0.06985500
 H                 -8.19287500    0.09503600   -1.78898100
 H                 -7.82105300   -2.46611900    1.65018600
 H                 -9.24493400   -1.36966800   -0.07236900
 Ni                 0.79980400    0.13743800    0.07473500
 C                  3.79393400   -1.16161200   -1.93506200
 N                  3.93955000   -1.32755400   -3.07532000
 C                  2.05797400    3.17895500    0.93070200
 C                  2.84277700    3.92680200    0.04158300
 C                  0.70093900    3.51956400    1.06042100
 C                  2.29120900    4.97128700   -0.70822000
 H                  3.90117700    3.69481900   -0.05900000
 C                  0.14607500    4.56537900    0.32029000
 H                  0.07921700    2.96428100    1.75976700
 C                  0.93979000    5.29351200   -0.57272400
 H                  2.92097000    5.53603700   -1.39145900
 H                 -0.90401800    4.81872900    0.44642800
 H                  0.50962500    6.10895700   -1.14855600
 H                  4.63083500   -0.74095600   -0.08618500

55
IN6a-1   SCF Done:  E(UM06) =  -1398.06462761
 O                 -0.26847600    2.81662400    1.15331600
 C                  0.48827100    2.44059400    0.28483900
 C                  1.91846600    1.92104600    0.51898200
 O                  0.21000600    2.42273700   -1.02333000
 C                 -1.11762200    2.88208400   -1.41111500
 H                 -1.86056100    2.25311900   -0.91253300
 H                 -1.24223300    3.90956900   -1.05729800
 C                 -1.21087800    2.78484500   -2.91908700
 H                 -2.19868700    3.13124000   -3.24279100
 H                 -0.45221100    3.40910700   -3.40308500
 H                 -1.08259000    1.75069600   -3.25712900
 C                  2.08449700    0.47934900    0.02187000
 H                  1.85332800    0.38234300   -1.03873900
 H                  1.12462100   -1.52352000    2.41428400
 C                  2.88691100   -0.48919400    0.62739300
 C                  3.52790500   -1.63232400   -0.14839500
 H                  2.94925600   -1.83513400   -1.05807100
 H                  3.50374200   -2.54194100    0.46286900
 H                  3.36773200   -0.25648000    1.57507000
 C                 -1.60420100   -1.14711700   -0.62076000
 C                 -2.96714900   -1.12482100   -0.88299900
 C                 -3.87428500   -0.81935000    0.14680700
 C                 -3.32186700   -0.54978200    1.41092800
 C                 -1.94690200   -0.59595400    1.59346700
 N                 -1.08555400   -0.88614000    0.59712400
 H                 -0.89296900   -1.37566400   -1.40880900
 H                 -3.31214100   -1.32427000   -1.89180900
 H                 -3.95694100   -0.32939800    2.26210500
 H                 -1.50389200   -0.40863600    2.56586400
 C                 -5.33788700   -0.78563300   -0.08696400
 C                 -6.15417300    0.12239100    0.61125700
 C                 -5.94037200   -1.65995000   -1.00957400
 C                 -7.53030400    0.15790100    0.38912200
 H                 -5.70749900    0.82074500    1.31293200
 C                 -7.31776500   -1.62748900   -1.22473300
 H                 -5.33354900   -2.38739000   -1.54103700
 C                 -8.11726000   -0.71745100   -0.52820100
 H                 -8.14339800    0.87363800    0.93003000
 H                 -7.76718200   -2.31812500   -1.93310900
 H                 -9.19010600   -0.69130400   -0.69865300
 Ni                 0.91075100   -0.90444700    0.95410100
 C                  2.28695600    2.09555000    1.92819300
 N                  2.61615300    2.23438100    3.03153600
 C                  4.97003900   -1.31790200   -0.51997500
 C                  5.27628300   -0.64102600   -1.70976600
 C                  6.02186200   -1.67404300    0.33640700
 C                  6.59771900   -0.32860800   -2.03646600
 H                  4.47335900   -0.36284800   -2.38932900
 C                  7.34485900   -1.36201800    0.01399200
 H                  5.80169900   -2.20396900    1.26075200
 C                  7.63738100   -0.68792900   -1.17430300
 H                  6.81566500    0.19120300   -2.96626400
 H                  8.14682600   -1.64978900    0.68925900
 H                  8.66654900   -0.44758500   -1.42818000
 H                  2.59078900    2.56732900   -0.06716200

55
IN6a-2   SCF Done:  E(UM06) =  -1398.05891749
 O                  1.72139500    1.97265000   -1.31988100
 C                  2.21840000    2.40746500   -0.28644900
 C                  2.48291800    1.46166200    0.91177100
 O                  2.51770200    3.69150500   -0.21616400
 C                  3.16592200    4.30106000    0.94710000
 H                  2.53798000    4.14178700    1.82746600
 H                  4.13528600    3.81677600    1.09607600
 C                  3.32406900    5.77467300    0.64090400
 H                  3.81415400    6.26312500    1.49013200
 H                  3.94174300    5.92679200   -0.25004600
 H                  2.35046600    6.24969600    0.48353400
 C                  2.46013800   -0.00507100    0.47604300
 H                  2.11074800   -0.69565800    1.23910400
 H                  1.47746300   -0.64047100   -2.83329600
 C                  3.31671800   -0.46114100   -0.54737700
 C                  3.88366800   -1.87897500   -0.60578500
 H                  4.83160400   -1.88467100   -0.04538200
 H                  4.14019300   -2.10296200   -1.64740400
 H                  3.95966500    0.26813700   -1.04371900
 C                 -1.33144300    1.04546400   -1.18612400
 C                 -2.69358000    1.14078500   -0.93212700
 C                 -3.36765600    0.07967200   -0.30538000
 C                 -2.59209700   -1.04312400    0.02899500
 C                 -1.23384200   -1.05768900   -0.25824000
 N                 -0.59542900   -0.03265900   -0.85607700
 H                 -0.79838200    1.85914400   -1.66636800
 H                 -3.21747000    2.05085800   -1.20484800
 H                 -3.04075600   -1.91465000    0.49368800
 H                 -0.62681200   -1.92345000   -0.01043500
 C                 -4.82005600    0.14168400   -0.01235900
 C                 -5.34849400   -0.47328900    1.13687600
 C                 -5.69968800    0.81848500   -0.87626300
 C                 -6.71370400   -0.41000400    1.41449200
 H                 -4.68470100   -0.98065400    1.83104100
 C                 -7.06542200    0.87589600   -0.59978600
 H                 -5.31720800    1.28013200   -1.78204200
 C                 -7.57752900    0.26344900    0.54696000
 H                 -7.10157900   -0.88252300    2.31295400
 H                 -7.73067900    1.39492300   -1.28461100
 H                 -8.64148000    0.31066400    0.76292200
 Ni                 1.43938600   -0.19438400   -1.28672100
 C                  1.46552400    1.71840300    1.94198500
 N                  0.66161000    1.90741300    2.75773800
 C                  2.98834100   -2.97378200   -0.06018800
 C                  3.06089700   -3.36302600    1.28578800
 C                  2.06254900   -3.62363100   -0.89195800
 C                  2.22629500   -4.36338100    1.79190300
 H                  3.78489300   -2.88361800    1.94146900
 C                  1.22681400   -4.62539700   -0.39042500
 H                  2.00341400   -3.34468500   -1.94099200
 C                  1.30405500   -4.99695000    0.95505900
 H                  2.30206100   -4.65179500    2.83743800
 H                  0.52248300   -5.12124200   -1.05392000
 H                  0.65819100   -5.77944600    1.34505100
 H                  3.45308200    1.73060400    1.35461900

55
TS4a-1   SCF Done:  E(UM06) =  -1398.05483767
 O                  0.53118700    2.87511900    1.17161600
 C                  1.57892800    2.52378500    0.66880900
 C                  2.39515200    1.29166200    1.07831000
 O                  2.17299200    3.13756500   -0.36235400
 C                  1.47368900    4.28217500   -0.92600700
 H                  0.48436100    3.95442800   -1.25983900
 H                  1.33924800    5.02837700   -0.13722300
 C                  2.31198700    4.81184000   -2.07066500
 H                  1.81055000    5.67827800   -2.51626100
 H                  3.30079200    5.12902600   -1.72210900
 H                  2.44214500    4.05241400   -2.84934600
 C                  2.11277400    0.14935200    0.07924700
 H                  2.37737100    0.44808300   -0.93492400
 H                  1.05095400   -2.14546000    0.61314800
 C                  2.34957000   -1.23354400    0.42755900
 C                  3.07512000   -2.14070600   -0.57592700
 H                  2.66445500   -1.97167900   -1.57782900
 H                  2.87986400   -3.18933200   -0.32070500
 H                  2.66334400   -1.42475400    1.45507900
 C                 -2.21791300   -1.03686200   -1.07812400
 C                 -3.59608600   -0.95719700   -1.20609900
 C                 -4.38600600   -0.58224700   -0.10495600
 C                 -3.70254400   -0.30341400    1.09153700
 C                 -2.32083100   -0.40559300    1.14384400
 N                 -1.57070600   -0.76652700    0.07797000
 H                 -1.59590600   -1.32177300   -1.92003400
 H                 -4.04584600   -1.16698800   -2.17057300
 H                 -4.24105200   -0.03047400    1.99256800
 H                 -1.78078500   -0.20293200    2.06250300
 C                 -5.86138700   -0.48852700   -0.19993600
 C                 -6.57018100    0.46792200    0.54941100
 C                 -6.58384700   -1.35434900   -1.04087200
 C                 -7.95855000    0.55741000    0.45684500
 H                 -6.03077700    1.16222000    1.18714200
 C                 -7.97283100   -1.26735000   -1.12664800
 H                 -6.05976400   -2.11771400   -1.60860000
 C                 -8.66511900   -0.31038600   -0.37997700
 H                 -8.48791300    1.30984600    1.03511200
 H                 -8.51498000   -1.95202700   -1.77326300
 H                 -9.74733200   -0.24161200   -0.44946700
 Ni                 0.37357500   -0.80510200    0.19834900
 C                  2.06302400    0.92244900    2.45875400
 N                  1.82923400    0.60384000    3.55030300
 C                  4.57112600   -1.88477500   -0.58208900
 C                  5.16706800   -1.06662200   -1.55296800
 C                  5.39154200   -2.44965200    0.40711800
 C                  6.54172100   -0.81585200   -1.53569600
 H                  4.55006600   -0.62821200   -2.33415200
 C                  6.76542400   -2.20141300    0.42884900
 H                  4.94878100   -3.09485500    1.16328600
 C                  7.34577800   -1.38174400   -0.54337400
 H                  6.98410000   -0.18154200   -2.29999300
 H                  7.38337200   -2.65199600    1.20164800
 H                  8.41559900   -1.18988800   -0.52994400
 H                  3.46047200    1.57055600    1.06632100

55
IN7a-1   SCF Done:  E(UM06) =  -1398.08915059
 O                  1.56799200    3.47078200   -0.53135100
 C                  2.50407300    2.70334500   -0.42195800
 C                  2.91823400    1.97930000    0.85837200
 O                  3.31396400    2.35175600   -1.43073500
 C                  3.00976900    2.91901500   -2.73393700
 H                  1.99508700    2.62093600   -3.01576400
 H                  3.03482700    4.00994700   -2.65235700
 C                  4.04413700    2.40016500   -3.71118300
 H                  3.84124900    2.81106100   -4.70659400
 H                  5.05422600    2.70250100   -3.41421200
 H                  4.01155300    1.30718900   -3.77711000
 C                  2.45637200    0.47543300    0.82239100
 H                  2.92999800    0.08312900   -0.08956300
 H                  2.70290700    0.13190800    2.96319200
 C                  3.08545700   -0.27115400    2.01512000
 C                  2.83351600   -1.79525800    2.02932400
 H                  1.75289100   -1.97926900    2.08575300
 H                  3.27165800   -2.20198800    2.95174800
 H                  4.17788400   -0.10423300    2.03799000
 C                 -1.93171400   -0.66863400   -0.62803700
 C                 -3.29371200   -0.82619600   -0.83779300
 C                 -4.21539600   -0.18143400    0.00498700
 C                 -3.67709500    0.60314700    1.03932500
 C                 -2.30155700    0.71257300    1.18474400
 N                 -1.42388300    0.08969800    0.36809900
 H                 -1.21000200   -1.15353000   -1.27734400
 H                 -3.62967800   -1.43168200   -1.67258100
 H                 -4.32070800    1.11453900    1.74702800
 H                 -1.87298300    1.31283100    1.98066300
 C                 -5.67764700   -0.32226900   -0.19093600
 C                 -6.54979600    0.73952700    0.10944200
 C                 -6.22247200   -1.52119300   -0.68490700
 C                 -7.92474900    0.60544000   -0.08044700
 H                 -6.14911400    1.68345000    0.46731200
 C                 -7.59828700   -1.65539100   -0.86750700
 H                 -5.56915500   -2.36087000   -0.90385700
 C                 -8.45422100   -0.59245000   -0.56742200
 H                 -8.58213600    1.44012700    0.14732500
 H                 -8.00196400   -2.59299700   -1.23989200
 H                 -9.52603600   -0.69671800   -0.71269000
 Ni                 0.51770500    0.29101600    0.61382800
 C                  2.36556200    2.68082800    2.02230800
 N                  1.94325000    3.19617600    2.97385400
 C                  3.40421600   -2.54483500    0.84075300
 C                  2.56744900   -3.16646100   -0.09771600
 C                  4.79300600   -2.64147900    0.65189800
 C                  3.09567300   -3.85745000   -1.19270300
 H                  1.48894300   -3.11587500    0.03711300
 C                  5.32619400   -3.32920300   -0.43947800
 H                  5.46354000   -2.17681800    1.37189300
 C                  4.47823200   -3.93996900   -1.36883700
 H                  2.42556700   -4.33326300   -1.90485600
 H                  6.40471100   -3.39275700   -0.56282000
 H                  4.89239500   -4.47788700   -2.21780700
 H                  4.01592300    2.03803300    0.93844300

55
TS4a-2   SCF Done:  E(UM06) =  -1398.04111815
 O                 -1.34668300   -2.08288500    0.10427400
 C                 -2.54996900   -2.26826500    0.21081100
 C                 -3.54572200   -1.07577500    0.07720000
 O                 -2.97921400   -3.51745700    0.36815900
 C                 -4.38501600   -3.91048200    0.39380900
 H                 -4.79511900   -3.66400400    1.37594900
 H                 -4.93471900   -3.35970200   -0.37433800
 C                 -4.43015600   -5.40228400    0.13346500
 H                 -5.47173400   -5.74054700    0.16664700
 H                 -4.01829200   -5.64266500   -0.85225800
 H                 -3.86546200   -5.94973700    0.89520100
 C                 -2.85673900    0.27760500   -0.06905900
 H                 -2.91462900    0.92326000    0.80267900
 H                 -1.27132500    0.86903900   -2.03218800
 C                 -2.71676500    0.87783100   -1.37316900
 C                 -2.97675100    2.38175300   -1.57378400
 H                 -4.06218300    2.52602500   -1.47448000
 H                 -2.70903300    2.64294000   -2.60441600
 H                 -3.16309000    0.30597500   -2.19103000
 C                  1.61662900   -1.36551500   -0.63727900
 C                  2.97858400   -1.54961000   -0.44287500
 C                  3.79438800   -0.46177700   -0.08999900
 C                  3.15184400    0.78185700    0.04174700
 C                  1.78606300    0.88690100   -0.17642000
 N                  1.00797800   -0.16676800   -0.50931400
 H                  0.97390800   -2.20108800   -0.88864600
 H                  3.39017200   -2.54837400   -0.54246400
 H                  3.71279000    1.67693400    0.28881200
 H                  1.28234400    1.84415300   -0.09418100
 C                  5.25195700   -0.61630400    0.13170700
 C                  5.92202000    0.17156800    1.08528300
 C                  5.99684900   -1.55545600   -0.60453600
 C                  7.29216100    0.02188300    1.29731600
 H                  5.36398400    0.88688200    1.68264500
 C                  7.36788400   -1.69997800   -0.39476400
 H                  5.50626500   -2.15827000   -1.36325900
 C                  8.02079300   -0.91327200    0.55768800
 H                  7.78948100    0.63262000    2.04606500
 H                  7.92725200   -2.42453600   -0.98051200
 H                  9.08872900   -1.02818300    0.72245600
 Ni                -0.95046100    0.05467800   -0.70844500
 C                 -4.49391100   -1.03354300    1.19718900
 N                 -5.22800900   -0.95508500    2.09475500
 C                 -2.26527100    3.31767200   -0.61966200
 C                 -2.85486200    3.70058400    0.59481400
 C                 -0.99875700    3.83593600   -0.93443500
 C                 -2.19296900    4.55745600    1.47853700
 H                 -3.84566200    3.32972400    0.84694600
 C                 -0.33496400    4.69634900   -0.05601200
 H                 -0.53568800    3.57034600   -1.88181300
 C                 -0.92856100    5.05677600    1.15727900
 H                 -2.67004100    4.84054400    2.41361500
 H                  0.64091400    5.09379600   -0.32473800
 H                 -0.41546400    5.72941200    1.83983600
 H                 -4.13565800   -1.30129400   -0.82672200

55
IN7a-2   SCF Done:  E(UM06) =  -1398.08829687
 O                 -1.72689200   -1.94554800    0.51816700
 C                 -2.89967200   -2.03403200    0.16223000
 C                 -3.73281200   -0.76340200   -0.09311600
 O                 -3.38956900   -3.25207400   -0.02747300
 C                 -4.68315800   -3.53112200   -0.64772800
 H                 -5.45705400   -3.43896400    0.11739800
 H                 -4.87090100   -2.80309800   -1.44129100
 C                 -4.61267700   -4.94006700   -1.19995800
 H                 -5.57704900   -5.19443300   -1.65363500
 H                 -3.83511200   -5.02501600   -1.96624400
 H                 -4.40526400   -5.66278400   -0.40406200
 C                 -2.99130000    0.53031300    0.37220600
 H                 -3.19406300    0.61896700    1.45481600
 H                 -3.42655600    1.74928600   -1.38536300
 C                 -3.63397900    1.75431900   -0.30449400
 C                 -3.19438800    3.11217300    0.28570600
 H                 -3.35138500    3.09173500    1.37198000
 H                 -3.87278400    3.88309100   -0.10688800
 H                 -4.73511500    1.72713800   -0.21344800
 C                  1.41927300   -1.39863000    0.63901400
 C                  2.77982200   -1.66719600    0.60031100
 C                  3.67281200   -0.71611100    0.07735400
 C                  3.10505500    0.48266300   -0.38634200
 C                  1.73339300    0.67847300   -0.31271500
 N                  0.88108800   -0.24139000    0.19245800
 H                  0.72012700   -2.12505200    1.03757800
 H                  3.13848300   -2.60973200    1.00018500
 H                  3.72164200    1.25866500   -0.82710100
 H                  1.28582100    1.59863500   -0.67246800
 C                  5.13292000   -0.96319200    0.01725600
 C                  6.04782300    0.09564100    0.16115200
 C                  5.63594400   -2.26111400   -0.18557900
 C                  7.42158900   -0.13756000    0.10686200
 H                  5.68327700    1.10272900    0.34191300
 C                  7.00998200   -2.49154800   -0.24467800
 H                  4.94861000   -3.09071500   -0.32386000
 C                  7.90820000   -1.43140400   -0.09732900
 H                  8.11265900    0.69197800    0.23031400
 H                  7.37868700   -3.50010200   -0.41148800
 H                  8.97880300   -1.61225000   -0.14110100
 Ni                -1.05685600    0.09529800    0.26678900
 C                 -5.06898600   -0.85338500    0.51860900
 N                 -6.10792700   -0.83129300    1.04172700
 C                 -1.77091800    3.54824000   -0.00209200
 C                 -0.84748500    3.75318500    1.03457000
 C                 -1.35647100    3.82147200   -1.31682700
 C                  0.44412200    4.22101200    0.77209300
 H                 -1.14994800    3.55793800    2.06106700
 C                 -0.06674300    4.28423000   -1.58596500
 H                 -2.05817000    3.68561300   -2.13722300
 C                  0.83986400    4.48975600   -0.54034200
 H                  1.13753100    4.37925700    1.59459900
 H                  0.22683600    4.49726500   -2.61115400
 H                  1.84026700    4.86146300   -0.74723100
 H                 -3.88104900   -0.71649500   -1.18341500

78
IN8a-1   SCF Done:  E(UM06) =  -2593.39934131
 O                  0.12999100   -2.95052900    2.34247400
 C                 -0.62108200   -3.33573600    1.46586900
 C                 -1.91140700   -2.63543900    1.03455100
 O                 -0.41190200   -4.43043500    0.71850000
 C                  0.79326500   -5.20528000    0.97870300
 H                  1.01037500   -5.68730000    0.02300600
 H                  1.60614300   -4.52054700    1.22975300
 C                  0.55912800   -6.22670200    2.07757900
 H                  1.45888600   -6.84096500    2.20035800
 H                  0.34542800   -5.73693200    3.03275900
 H                 -0.27633000   -6.88840900    1.82475200
 C                 -1.64360900   -1.42151700    0.07205800
 C                 -1.07448000   -1.88891900   -1.28124000
 C                 -1.92888700   -2.87111200   -2.13604900
 H                 -2.09482900   -3.80187300   -1.58104600
 H                 -1.33526800   -3.14369000   -3.01987600
 H                 -0.08958100   -2.35571700   -1.13771700
 C                  2.12224800   -0.81683100    0.63329100
 C                  3.42955300   -0.98473700    0.19529200
 C                  3.96336500   -0.12276000   -0.77773800
 C                  3.10915800    0.88572800   -1.25385700
 C                  1.81647600    0.99331600   -0.75686400
 N                  1.31320100    0.16041400    0.17573300
 H                  1.69358200   -1.48117500    1.37627700
 H                  4.03101400   -1.77665000    0.62898300
 H                  3.43546300    1.57750800   -2.02313300
 H                  1.15003100    1.76884400   -1.11706100
 C                  5.35215300   -0.27110400   -1.27501200
 C                  6.10402000    0.85455600   -1.65697800
 C                  5.94781100   -1.54146500   -1.37367700
 C                  7.41171900    0.71325400   -2.12034800
 H                  5.67407600    1.84797700   -1.56633100
 C                  7.25339200   -1.68112400   -1.84326300
 H                  5.37844100   -2.42685200   -1.10586400
 C                  7.99081400   -0.55467300   -2.21686800
 H                  7.98035400    1.59576100   -2.40091500
 H                  7.69251300   -2.67194200   -1.92257900
 H                  9.00887000   -0.66401000   -2.58065000
 Ni                -0.67079400    0.22985500    0.77304100
 C                 -2.64215000   -2.18311400    2.22178000
 N                 -3.25565600   -1.81802100    3.13816500
 C                 -3.25827500   -2.30593100   -2.58833000
 C                 -4.46123700   -2.67837000   -1.97001100
 C                 -3.31842100   -1.37353500   -3.63762600
 C                 -5.68339800   -2.13657400   -2.37921200
 H                 -4.44257000   -3.40827100   -1.16322900
 C                 -4.53553200   -0.82907000   -4.05088800
 H                 -2.39982100   -1.07667400   -4.14023400
 C                 -5.72513400   -1.20817300   -3.42121800
 H                 -6.60176800   -2.44270400   -1.88394400
 H                 -4.55652000   -0.11196000   -4.86808600
 H                 -6.67394900   -0.78633100   -3.74272800
 H                 -0.89043700   -0.99695900   -1.89564400
 C                  1.12234700    2.42857300    3.63318200
 C                  0.62285900    2.79810200    2.22171300
 C                 -0.65449800    2.04964100    1.88452200
 C                 -1.15282300    0.97171700    2.61609800
 C                 -0.37950500    0.40018500    3.79237500
 C                  1.06444900    0.91650200    3.87699300
 H                  0.49472100    2.93609300    4.37877200
 H                  0.41865400    3.87373000    2.17639000
 H                 -2.23159100    0.82323500    2.63518200
 H                 -0.92323000    0.70407900    4.70124000
 H                  1.69441300    0.40325500    3.13909400
 O                 -1.70830400    2.92852600    1.34526100
 S                 -1.94428300    3.14078000   -0.23105000
 O                 -1.41242500    2.02129300   -1.01100600
 O                 -3.31158700    3.60779200   -0.39345100
 C                 -0.84248400    4.60931200   -0.60223000
 F                 -1.03659700    5.56383900    0.30355000
 F                 -1.15330100    5.06426300   -1.81369000
 F                  0.43800200    4.23055100   -0.58528900
 H                 -0.40338500   -0.69387400    3.77299800
 H                  1.47520100    0.67482700    4.86467400
 H                  2.14432500    2.80400400    3.76362100
 H                  1.40958800    2.59661100    1.48549000
 H                 -2.65080000   -1.01268200   -0.11833600
 H                 -2.54219500   -3.39897400    0.55743500

78
IN8a-2   SCF Done:  E(UM06) =  -2593.39171927 
 O                  0.07466800    0.80610600    2.64286800
 C                  0.19128500    2.00049500    2.38299700
 C                 -0.07402200    2.53321500    0.95650100
 O                  0.55596800    2.81303300    3.36446300
 C                  0.70451100    4.25677100    3.18721200
 H                  1.38890400    4.44797000    2.35678600
 H                 -0.27695100    4.68173100    2.95571200
 C                  1.25074500    4.80585700    4.48818800
 H                  1.36770900    5.89123700    4.39677800
 H                  0.56841700    4.59999600    5.31936400
 H                  2.22907000    4.37080300    4.71686600
 C                 -0.93144700    1.52868800    0.11825400
 C                 -2.39645400    1.99666500    0.08924500
 C                 -2.71338400    3.32848800   -0.65590600
 H                 -2.11429800    4.14680400   -0.23407600
 H                 -3.76330900    3.58522400   -0.45811500
 H                 -2.77188000    2.10128700    1.11907600
 C                  1.80865100   -0.61730300   -1.00617000
 C                  3.11236800   -0.77210900   -1.45834700
 C                  4.16606100   -0.89190000   -0.53711800
 C                  3.81483600   -0.85488700    0.82262300
 C                  2.48451100   -0.70177000    1.19126100
 N                  1.48124800   -0.57992900    0.30034700
 H                  0.98730300   -0.52057700   -1.70796400
 H                  3.29705000   -0.81240200   -2.52649800
 H                  4.57142400   -0.91889500    1.59750100
 H                  2.20131500   -0.66215600    2.23778900
 C                  5.57345100   -1.04476100   -0.97902200
 C                  6.48273900   -1.82062100   -0.23788000
 C                  6.02853000   -0.41433700   -2.15107700
 C                  7.80475900   -1.96370900   -0.65854300
 H                  6.14849100   -2.33599000    0.65797800
 C                  7.35233500   -0.55369400   -2.56678300
 H                  5.34969100    0.20943500   -2.72532000
 C                  8.24515200   -1.32991100   -1.82327700
 H                  8.48979900   -2.57584600   -0.07800000
 H                  7.68749300   -0.05001800   -3.46952000
 H                  9.27605300   -1.43988800   -2.14888800
 Ni                -0.52019600   -0.34445700    0.88318600
 C                  1.21845100    2.81096700    0.32261700
 N                  2.23463600    3.02660300   -0.19984100
 C                 -2.49423000    3.27038600   -2.15244100
 C                 -1.32357900    3.77065100   -2.74280000
 C                 -3.46006400    2.69188600   -2.99251700
 C                 -1.11923200    3.69158600   -4.12348700
 H                 -0.56431600    4.23312900   -2.11581900
 C                 -3.26180100    2.61023700   -4.37182800
 H                 -4.37928000    2.30353600   -2.55874700
 C                 -2.08802800    3.10992300   -4.94400000
 H                 -0.20391100    4.08820100   -4.55633200
 H                 -4.02591300    2.15979900   -5.00084900
 H                 -1.93297700    3.04978800   -6.01827100
 H                 -3.01198700    1.21429400   -0.37104000
 C                 -2.64820900   -1.60467400    4.02440800
 C                 -2.90610200   -0.77309400    2.75439400
 C                 -2.11428500   -1.31346800    1.57226000
 C                 -1.00297000   -2.17203700    1.72152300
 C                 -0.49763600   -2.57513600    3.10223200
 C                 -1.14428800   -1.79230100    4.25770800
 H                 -3.13088000   -2.58725500    3.92197800
 H                 -3.97143600   -0.78577900    2.50079000
 H                 -0.80215600   -2.89748100    0.93791500
 H                 -0.72736600   -3.64541300    3.23179300
 H                 -0.67147100   -0.80837100    4.35262100
 O                 -1.33660900   -1.51454400   -1.27822600
 S                 -2.75869600   -1.78220300   -1.04135300
 O                 -3.12900500   -1.64393500    0.49540000
 O                 -3.79074000   -1.14458700   -1.84657600
 C                 -3.00346200   -3.62058900   -1.27953500
 F                 -2.79925100   -3.90313000   -2.56621900
 F                 -4.24590300   -3.95409700   -0.93745500
 F                 -2.13701200   -4.30656300   -0.53321500
 H                  0.59683800   -2.49954200    3.16020800
 H                 -0.96754700   -2.32803400    5.19884600
 H                 -3.11332300   -1.10639100    4.88404400
 H                 -2.64214100    0.27398400    2.94179100
 H                 -0.54022400    1.54667800   -0.90750300
 H                 -0.56466000    3.51191300    1.06243000

78
TS5a-1   SCF Done:  E(UM06) =  -2593.37783174
 O                 -0.15946600    2.76221900    2.27908100
 C                  0.48017300    3.14408700    1.31789400
 C                  1.84753100    2.60284100    0.89506500
 O                  0.06797300    4.08788300    0.45754500
 C                 -1.23460800    4.69338600    0.69608200
 H                 -1.56938800    5.00387700   -0.29608900
 H                 -1.91282100    3.92959400    1.08239500
 C                 -1.12166400    5.87669300    1.64093200
 H                 -2.10335000    6.35348000    1.74584800
 H                 -0.78713000    5.55950700    2.63368800
 H                 -0.41857000    6.62145200    1.25254900
 C                  1.73188700    1.30775600    0.01227500
 C                  1.21719300    1.63814200   -1.39953200
 C                  2.07994000    2.58784500   -2.28005100
 H                  2.18214600    3.56486400   -1.79236900
 H                  1.52621000    2.76917100   -3.21192600
 H                  0.20852900    2.06941800   -1.34428000
 C                 -2.05433900    0.44623100    0.88176300
 C                 -3.37058400    0.64406500    0.48625900
 C                 -3.80718300    0.17372200   -0.76402300
 C                 -2.84941600   -0.48454600   -1.55321700
 C                 -1.55263800   -0.64750900   -1.08338900
 N                 -1.14687700   -0.19407800    0.11832300
 H                 -1.69997700    0.81621900    1.83769300
 H                 -4.05333400    1.14394300    1.16506700
 H                 -3.09845400   -0.85524800   -2.54179300
 H                 -0.80459000   -1.15313400   -1.68246200
 C                 -5.20348000    0.36315100   -1.22473800
 C                 -5.83066600   -0.60163700   -2.03350100
 C                 -5.93063700    1.51094300   -0.86130600
 C                 -7.14546700   -0.42413200   -2.46284500
 H                 -5.29702300   -1.50765300   -2.30582400
 C                 -7.24325900    1.68940400   -1.29682100
 H                 -5.45889900    2.27999800   -0.25638700
 C                 -7.85597400    0.72230600   -2.09784100
 H                 -7.61685200   -1.18540700   -3.07849100
 H                 -7.78572400    2.58763500   -1.01444000
 H                 -8.87967800    0.86077800   -2.43483800
 Ni                 0.80676700   -0.34078700    0.78367500
 C                  2.65855500    2.33741000    2.08527700
 N                  3.33704300    2.12227100    3.00319600
 C                  3.45317700    2.04599700   -2.61708400
 C                  4.60919800    2.54556200   -1.99926500
 C                  3.60204700    1.00949700   -3.55390500
 C                  5.87225800    2.02724800   -2.30074100
 H                  4.52059300    3.35574900   -1.27835500
 C                  4.86013200    0.48694900   -3.85812200
 H                  2.72105100    0.61176900   -4.05398400
 C                  6.00246400    0.99432000   -3.23103900
 H                  6.75308200    2.43308700   -1.80900600
 H                  4.94993100   -0.31377800   -4.58830400
 H                  6.98305200    0.58969900   -3.46828300
 H                  1.10865800    0.69374200   -1.94843500
 C                 -0.67556600   -2.21260200    4.26475800
 C                 -0.68696800   -2.38616900    2.72886000
 C                  0.55091500   -1.79230000    2.12497800
 C                  1.48174700   -1.03480700    2.78807300
 C                  1.21512900   -0.52693500    4.19675800
 C                 -0.22498100   -0.79887900    4.65636500
 H                  0.01005700   -2.94842300    4.70603300
 H                 -0.74447100   -3.44595800    2.46408300
 H                  2.51170100   -0.99360700    2.43411300
 H                  1.91973100   -1.05328700    4.86006200
 H                 -0.90542900   -0.06271400    4.20579200
 O                  1.44215100   -3.22633900    1.27301200
 S                  1.63248500   -3.15168800   -0.24023700
 O                  1.38037500   -1.76986600   -0.75195700
 O                  2.83703300   -3.82604900   -0.71852800
 C                  0.19383100   -4.13993100   -0.89217600
 F                  0.36280000   -5.43236300   -0.61267000
 F                  0.10281500   -3.98014300   -2.21524300
 F                 -0.94377300   -3.71653300   -0.32389900
 H                  1.46169900    0.53690700    4.27110600
 H                 -0.28899500   -0.66410000    5.74245700
 H                 -1.67722800   -2.42557800    4.65650000
 H                 -1.57521200   -1.91136300    2.29453700
 H                  2.77009600    0.95157500   -0.08660600
 H                  2.35662100    3.40938200    0.34884000

78
TS5a-2   SCF Done:  E(UM06) =  -2593.38322733
 O                 -0.55666500    0.79240500    2.13325300
 C                 -0.85946100    1.87998400    1.64689200
 C                 -1.04715600    2.03952000    0.12169400
 O                 -1.01673200    2.90419600    2.46919700
 C                 -1.40358800    4.24075700    2.01411500
 H                 -0.69378900    4.57934300    1.25512800
 H                 -2.40426000    4.18227200    1.57679100
 C                 -1.38204900    5.14192100    3.23017100
 H                 -1.67644700    6.15326100    2.92916700
 H                 -2.08397500    4.78993000    3.99319000
 H                 -0.37886200    5.18948400    3.66610700
 C                 -1.33369200    0.66318100   -0.56246600
 C                 -2.84528900    0.46755200   -0.77601900
 C                 -3.48917000    1.18252800   -1.99952800
 H                 -4.50377100    0.77715200   -2.11984300
 H                 -2.93004500    0.89168600   -2.89805000
 H                 -3.39289300    0.75435100    0.13522900
 C                  2.21375900   -0.32275700   -0.95010400
 C                  3.55063700   -0.04052200   -1.19657200
 C                  4.37913500    0.40589400   -0.15380400
 C                  3.77824300    0.53904600    1.10932000
 C                  2.43386200    0.23413400    1.27332900
 N                  1.64716500   -0.19289000    0.26573600
 H                  1.56478900   -0.67561200   -1.74360800
 H                  3.94242600   -0.18899800   -2.19708600
 H                  4.34328600    0.89969700    1.96221300
 H                  1.95640100    0.34184100    2.24128500
 C                  5.81142600    0.71960700   -0.37489600
 C                  6.76458900    0.47790200    0.63079200
 C                  6.24675900    1.26532800   -1.59596700
 C                  8.11173500    0.77028100    0.41983300
 H                  6.45555000    0.03451600    1.57306000
 C                  7.59351200    1.56249300   -1.80259000
 H                  5.52495600    1.48325700   -2.37780400
 C                  8.53111600    1.31493100   -0.79661100
 H                  8.83483500    0.56718000    1.20516400
 H                  7.90924000    1.99350900   -2.74884000
 H                  9.58066100    1.54472000   -0.95939100
 Ni                -0.34941200   -0.72820800    0.56834100
 C                  0.14607600    2.69258100   -0.42593100
 N                  1.08902600    3.20183600   -0.87591300
 C                 -3.58041900    2.69327300   -1.93396300
 C                 -4.52728900    3.31700700   -1.10221900
 C                 -2.73237600    3.51207300   -2.69558800
 C                 -4.61581900    4.70859000   -1.02597100
 H                 -5.20813000    2.70276900   -0.51590900
 C                 -2.81540100    4.90601000   -2.62141500
 H                 -2.00069300    3.05175500   -3.35581900
 C                 -3.75636300    5.51015600   -1.78501900
 H                 -5.36197800    5.16785100   -0.38186100
 H                 -2.14677000    5.51800800   -3.22185800
 H                 -3.82624100    6.59345900   -1.72992300
 H                 -3.04937700   -0.59831300   -0.91455400
 C                 -2.55336300   -2.43937100    3.59644900
 C                 -2.73302700   -1.75757400    2.22398300
 C                 -1.54990000   -2.02080300    1.33691700
 C                 -0.34685200   -2.55592500    1.75713500
 C                 -0.07067800   -2.78188900    3.23885700
 C                 -1.14762900   -2.17229600    4.15058200
 H                 -2.70740500   -3.52206400    3.48996200
 H                 -3.64203500   -2.11388300    1.72964100
 H                  0.29813100   -3.08449100    1.06259600
 H                 -0.02562200   -3.86976500    3.40878400
 H                 -0.99473800   -1.08808400    4.23343100
 O                 -0.20750800   -2.30641300   -1.28070200
 S                 -1.49181600   -3.04100900   -1.38428700
 O                 -2.29303500   -2.95910100   -0.08051800
 O                 -2.31060700   -2.83925800   -2.58040500
 C                 -0.99344700   -4.83645500   -1.42847000
 F                 -0.24830300   -5.06257100   -2.51491400
 F                 -2.07986500   -5.61189400   -1.47148200
 F                 -0.27962700   -5.14901300   -0.34046600
 H                  0.92122500   -2.39339600    3.50538000
 H                 -1.04755400   -2.58819500    5.16052300
 H                 -3.32135400   -2.06925300    4.28637600
 H                 -2.85245900   -0.67505000    2.35359300
 H                 -0.83329900    0.66261900   -1.53953400
 H                 -1.87131100    2.74549700   -0.03972300

78
IN9a-1  SCF Done:  E(UM06) =  -2593.42461851
 O                  2.55449100    2.94131800   -2.87873900
 C                  2.06684100    2.80618500   -1.77716400
 C                  1.21092700    1.59456500   -1.33851600
 O                  2.16049000    3.68637600   -0.77435100
 C                  2.90792200    4.91501000   -1.02770800
 H                  3.29269200    5.19675000   -0.04554500
 H                  3.74312400    4.68250400   -1.69116100
 C                  2.00624000    5.98949700   -1.60649200
 H                  2.57878500    6.91714200   -1.72215800
 H                  1.62463000    5.69900100   -2.59048300
 H                  1.15889600    6.19026800   -0.94196000
 C                  1.74431800    0.87787600   -0.06525100
 C                  2.90288500   -0.10573500   -0.25831200
 C                  4.24132200    0.57122600   -0.66691600
 H                  4.48236800    1.35429200    0.06300000
 H                  4.12164900    1.05815000   -1.64103300
 H                  2.64884000   -0.87332500   -0.99548300
 C                 -2.14999200    0.05958500   -1.06723100
 C                 -3.48565100    0.19302600   -1.42113800
 C                 -4.46447700    0.35707800   -0.42681600
 C                 -4.00948800    0.37711100    0.90297500
 C                 -2.65482000    0.24868800    1.17433100
 N                 -1.72548000    0.09636500    0.21048700
 H                 -1.39097200   -0.08650200   -1.82711300
 H                 -3.75250000    0.18051100   -2.47219500
 H                 -4.70328500    0.46720200    1.73160600
 H                 -2.28979800    0.25799300    2.19604100
 C                 -5.90126400    0.49505200   -0.76313200
 C                 -6.75553100    1.27642400    0.03559500
 C                 -6.43987400   -0.15387200   -1.88887800
 C                 -8.10661300    1.40603000   -0.28374300
 H                 -6.35735200    1.80574800    0.89639100
 C                 -7.79264700   -0.02830400   -2.20236700
 H                 -5.80409000   -0.78083200   -2.50715200
 C                 -8.63053500    0.75289400   -1.40232700
 H                 -8.74915400    2.02204100    0.33948500
 H                 -8.19311700   -0.54598100   -3.06971700
 H                 -9.68419900    0.85194000   -1.64870300
 Ni                 0.26845000   -0.21873200    0.74864200
 C                  1.03891200    0.69692800   -2.48715000
 N                  0.87803800   -0.02750800   -3.37900300
 C                  5.37714400   -0.42656500   -0.74495300
 C                  6.17136800   -0.70349400    0.37796700
 C                  5.63878300   -1.12271700   -1.93478800
 C                  7.19838100   -1.64815600    0.31535000
 H                  5.98677300   -0.16903100    1.30789700
 C                  6.66442400   -2.06819600   -2.00176300
 H                  5.03445000   -0.91824600   -2.81614200
 C                  7.44808000   -2.33472300   -0.87579500
 H                  7.80519600   -1.84528700    1.19574600
 H                  6.85294000   -2.59445700   -2.93427500
 H                  8.24827500   -3.06862200   -0.92712000
 H                  3.07241500   -0.63237200    0.69037900
 C                 -0.40599700    3.05787700    3.47788700
 C                 -0.12221000    2.45387600    2.08553100
 C                  0.38720400    1.03793500    2.18999700
 C                  0.86948800    0.50047500    3.31873100
 C                  0.91679100    1.24856700    4.64124500
 C                  0.73897800    2.76084300    4.45214800
 H                 -1.33859200    2.63287600    3.87500700
 H                 -1.03421900    2.49221000    1.47672500
 H                  1.23779600   -0.52576700    3.33696900
 H                  0.13419700    0.85314100    5.30756200
 H                  1.67019500    3.18937900    4.05511700
 O                 -0.27282000   -2.28511100    1.87337700
 S                  0.12025500   -3.01036800    0.62717400
 O                  0.43184200   -1.98019300   -0.43621400
 O                  1.08230400   -4.10690400    0.75404800
 C                 -1.44289800   -3.82323300    0.02354100
 F                 -1.82071500   -4.76221500    0.89815400
 F                 -1.22632400   -4.39432000   -1.16544900
 F                 -2.43206700   -2.93036400   -0.10002200
 H                  1.87040600    1.03122000    5.14151800
 H                  0.55573700    3.24187500    5.42090100
 H                 -0.56555900    4.13900700    3.37983900
 H                  0.61547000    3.07423500    1.55693700
 H                  2.05030700    1.66474300    0.61896300
 H                  0.22252600    2.01424700   -1.10525900

78
IN9a-2   SCF Done:  E(UM06) =  -2593.42660948
 O                  0.07629400    2.14512500   -1.37083300
 C                  1.14268500    2.75963100   -1.43031200
 C                  2.39628100    2.18044300   -0.74861000
 O                  1.17519500    3.88301000   -2.11255200
 C                  2.39247900    4.68143300   -2.30129400
 H                  2.73554100    5.02649300   -1.32331000
 H                  3.15743100    4.04607000   -2.75657100
 C                  2.02226300    5.83850000   -3.20287700
 H                  2.91151400    6.45680600   -3.36649000
 H                  1.66426400    5.48229700   -4.17412700
 H                  1.24789800    6.46158100   -2.74425400
 C                  2.15021800    0.69984500   -0.35880600
 C                  2.50702000   -0.23619200   -1.52390900
 C                  4.03188700   -0.36347100   -1.80746100
 H                  4.45170600    0.61143100   -2.08539300
 H                  4.13662600   -1.00529000   -2.69268500
 H                  2.01734800    0.09774000   -2.45067500
 C                 -2.55518200   -0.07141600    1.03335200
 C                 -3.94032700   -0.13748900    1.08545500
 C                 -4.70282600    0.21118900   -0.04170200
 C                 -3.98893400    0.61572200   -1.18182800
 C                 -2.60192900    0.65562900   -1.15265700
 N                 -1.88159600    0.32194200   -0.06434400
 H                 -1.95512300   -0.34843000    1.89226300
 H                 -4.41584400   -0.48689300    1.99552500
 H                 -4.50451700    0.92018600   -2.08619300
 H                 -2.04118700    0.97544900   -2.02352700
 C                 -6.18407300    0.15356000   -0.02877100
 C                 -6.89992900   -0.18702200   -1.19039700
 C                 -6.90343900    0.43674300    1.14602000
 C                 -8.29303600   -0.24616300   -1.17525500
 H                 -6.36331600   -0.43412800   -2.10180800
 C                 -8.29680000    0.38361100    1.15723700
 H                 -6.37092900    0.72332200    2.04831600
 C                 -8.99658100    0.04058400   -0.00254500
 H                 -8.82880800   -0.52238400   -2.07943000
 H                 -8.83609700    0.61507200    2.07183500
 H                -10.08230100   -0.00373400    0.00765700
 Ni                 0.19432100    0.40809500   -0.09995300
 C                  2.83502300    3.02449600    0.36860500
 N                  3.23894400    3.69845400    1.22382500
 C                  4.83850300   -0.94443700   -0.66290500
 C                  5.79817400   -0.17295600    0.00816100
 C                  4.64555200   -2.27228600   -0.24620400
 C                  6.54532600   -0.70589500    1.06284900
 H                  5.96652900    0.85670300   -0.30088800
 C                  5.38809900   -2.80778900    0.80731600
 H                  3.90560400   -2.89157200   -0.74658800
 C                  6.34252200   -2.02667700    1.46651300
 H                  7.28467800   -0.08779300    1.56620600
 H                  5.22279300   -3.83814700    1.11245300
 H                  6.92158700   -2.44522300    2.28558900
 H                  2.12172700   -1.23431900   -1.31118900
 C                  1.36431600    0.83712900    4.03422400
 C                  0.99219700    0.11863600    2.72006300
 C                  0.48834000    1.09329200    1.68193200
 C                  0.09880800    2.34071800    1.96053200
 C                  0.10372800    2.92036800    3.36458200
 C                  0.27955100    1.84068200    4.44093700
 H                  2.31632400    1.36825700    3.89646900
 H                  1.85744200   -0.43758500    2.34207500
 H                 -0.23912500    3.01324700    1.17238800
 H                  0.91867900    3.65902700    3.43205700
 H                 -0.67112300    1.30615500    4.58044400
 O                 -0.97128000   -2.37932600   -1.86565300
 S                 -0.54750500   -2.73856700   -0.49969500
 O                  0.31676700   -1.69029800    0.16616000
 O                 -1.55962100   -3.32796000    0.39092200
 C                  0.69904200   -4.09852700   -0.74684300
 F                  0.09734200   -5.19328300   -1.23258100
 F                  1.30050300   -4.41774700    0.40664400
 F                  1.64724400   -3.71985500   -1.62625300
 H                 -0.82507000    3.48285800    3.53202100
 H                  0.52493500    2.30676500    5.40342300
 H                  1.52393800    0.09206300    4.82390900
 H                  0.22003600   -0.64033300    2.91257900
 H                  2.73496000    0.44716200    0.52432100
 H                  3.21113700    2.23698000   -1.48603300

78
TS6a-1   SCF Done:  E(UM06) =  -2593.42326827
 O                 -2.70998700   -3.13871700   -2.83908000
 C                 -2.29628200   -3.11731200   -1.70066500
 C                 -1.20870200   -2.14567600   -1.18268100
 O                 -2.67924800   -3.93602800   -0.71611200
 C                 -3.68946300   -4.94367500   -1.03412100
 H                 -4.19504600   -5.11721600   -0.08217700
 H                 -4.39537500   -4.51197300   -1.74629000
 C                 -3.04633400   -6.20956300   -1.56825700
 H                 -3.82334400   -6.96503900   -1.73320000
 H                 -2.54091500   -6.02617400   -2.52166100
 H                 -2.32157500   -6.61417700   -0.85349400
 C                 -1.65691000   -1.31969900    0.07469400
 C                 -2.51916700   -0.07577800   -0.17537700
 C                 -3.91370000   -0.39992700   -0.77402500
 H                 -4.40211000   -1.16380200   -0.15563700
 H                 -3.79281000   -0.82192300   -1.77844700
 H                 -2.01166900    0.64262800   -0.82628000
 C                  2.67018400   -0.08403200   -1.20599400
 C                  4.02841800   -0.00794200   -1.48021100
 C                  4.96087200   -0.01344100   -0.42938700
 C                  4.43895100   -0.09342100    0.87360400
 C                  3.06773800   -0.16948600    1.06723600
 N                  2.18194000   -0.17059400    0.04874800
 H                  1.94251700   -0.07836600   -2.00997700
 H                  4.35142300    0.03577500   -2.51444700
 H                  5.09139000   -0.07240600    1.73978100
 H                  2.64983000   -0.22094600    2.06764400
 C                  6.41915100    0.05957800   -0.68268200
 C                  7.32889400   -0.59161400    0.16962900
 C                  6.92268900    0.77791800   -1.78210800
 C                  8.70049800   -0.52941700   -0.07307200
 H                  6.96053900   -1.16998900    1.01199900
 C                  8.29517800    0.84471000   -2.01865700
 H                  6.23995600    1.30823700   -2.43956800
 C                  9.18872600    0.19010900   -1.16678000
 H                  9.38774500   -1.04727000    0.59048200
 H                  8.66664600    1.41358200   -2.86663300
 H                 10.25792300    0.24062400   -1.35391500
 Ni                 0.19935100   -0.39704600    0.46359700
 C                 -0.73597600   -1.32129300   -2.30115600
 N                 -0.33593300   -0.66567300   -3.17141800
 C                 -4.79193600    0.83154300   -0.85045200
 C                 -5.73069700    1.10944400    0.15370600
 C                 -4.66023600    1.74177400   -1.91059200
 C                 -6.51776300    2.26263200    0.10225000
 H                 -5.84945600    0.41268800    0.98123200
 C                 -5.44311700    2.89675100   -1.96471000
 H                 -3.94026300    1.54140400   -2.70134300
 C                 -6.37573400    3.16128300   -0.95775800
 H                 -7.24285000    2.45681200    0.88885500
 H                 -5.32673500    3.58838500   -2.79540600
 H                 -6.98740100    4.05881000   -1.00043800
 H                 -2.66284300    0.42833700    0.78537900
 C                  0.46245100   -3.39126500    3.22221900
 C                  0.01519900   -2.98218800    1.80453400
 C                 -0.53124200   -1.56928800    1.79888200
 C                 -0.98101900   -0.94030300    2.89833200
 C                 -0.88864900   -1.53803200    4.28707300
 C                 -0.61687500   -3.04880400    4.25519700
 H                  1.39361900   -2.86644200    3.47653100
 H                  0.86125300   -3.07882700    1.10947400
 H                 -1.41399600    0.05424200    2.81770800
 H                 -0.09513800   -1.02179900    4.84991200
 H                 -1.54305300   -3.58029500    3.99470400
 O                  0.41382200    2.73241700   -1.05321700
 S                  0.29411800    2.80749500    0.41354100
 O                 -0.20411100    1.53009100    1.05728200
 O                  1.39761400    3.44612500    1.14910900
 C                 -1.17500700    3.90787500    0.70836000
 F                 -0.94395500    5.12740800    0.19996300
 F                 -1.41879400    4.03427700    2.02140500
 F                 -2.27055100    3.40394300    0.12057800
 H                 -1.81942000   -1.32620200    4.83137400
 H                 -0.31985200   -3.39787100    5.25146200
 H                  0.68714700   -4.46472300    3.23277700
 H                 -0.75509300   -3.67982900    1.44483200
 H                 -2.25520500   -2.02233400    0.64831600
 H                 -0.37148400   -2.79320100   -0.88581100

78
TS6a-2   SCF Done:  E(UM06) =  -2593.42440479
 O                 -0.03802000    2.16956900   -1.20026000
 C                  0.99739900    2.82375100   -1.30068900
 C                  2.29886000    2.31408400   -0.65598500
 O                  0.96381100    3.94012200   -1.99876100
 C                  2.13150300    4.79134200   -2.25276300
 H                  2.42750800    5.25760600   -1.31049800
 H                  2.94903500    4.16980800   -2.62812500
 C                  1.70696500    5.82159600   -3.27658800
 H                  2.55509700    6.48280600   -3.48495300
 H                  1.40159600    5.34392000   -4.21307400
 H                  0.87861700    6.43058900   -2.90087200
 C                  2.16811800    0.86067500   -0.12756100
 C                  2.44513000   -0.16860900   -1.25158000
 C                  3.93825700   -0.25662000   -1.67670800
 H                  4.29942100    0.71622300   -2.03399400
 H                  3.97562200   -0.93232800   -2.54149600
 H                  1.84977000    0.05485100   -2.14696800
 C                 -2.64758300   -0.07808200    1.09088500
 C                 -4.03002400   -0.10803400    1.21391600
 C                 -4.83798400    0.27245700    0.12935500
 C                 -4.17065800    0.67559000   -1.03902000
 C                 -2.78258800    0.68109100   -1.07776600
 N                 -2.01720500    0.31142600   -0.03335400
 H                 -2.01218100   -0.38232000    1.91610800
 H                 -4.46864600   -0.45429500    2.14361800
 H                 -4.72326000    1.00413700   -1.91267900
 H                 -2.25668500    0.99958900   -1.97113900
 C                 -6.31834000    0.24779900    0.21173600
 C                 -7.09511900   -0.05774800   -0.92020200
 C                 -6.97650200    0.52756900    1.42263200
 C                 -8.48714000   -0.08501800   -0.84168200
 H                 -6.60730500   -0.30204100   -1.85939000
 C                 -8.36883800    0.50579500    1.49765400
 H                 -6.39709300    0.78681600    2.30403500
 C                 -9.12932700    0.19830700    0.36650000
 H                 -9.06995600   -0.33434700   -1.72433900
 H                 -8.85994100    0.73397400    2.43983800
 H                -10.21416500    0.17854300    0.42637500
 Ni                 0.07037100    0.34967600   -0.08789900
 C                  2.80542200    3.25372700    0.35279600
 N                  3.25398000    3.99849700    1.12257400
 C                  4.86536300   -0.77214800   -0.59473700
 C                  5.83149400    0.05872200   -0.00970100
 C                  4.77451800   -2.10227900   -0.14955900
 C                  6.68413000   -0.41900700    0.99022900
 H                  5.92239700    1.08994700   -0.34462600
 C                  5.62323500   -2.58255900    0.84897400
 H                  4.03397100   -2.76601500   -0.58980600
 C                  6.58241400   -1.74208700    1.42318200
 H                  7.42670900    0.24366300    1.42769700
 H                  5.53865400   -3.61573800    1.17653500
 H                  7.24450300   -2.11744800    2.19911100
 H                  2.13731700   -1.15767200   -0.91233900
 C                  1.90806500    0.17077000    3.82210400
 C                  1.48280800   -0.33760300    2.43287200
 C                  0.99998700    0.79690700    1.54775100
 C                  0.61239200    1.98510000    2.05506600
 C                  0.59089400    2.30630800    3.53492100
 C                  0.82390200    1.07379600    4.42012900
 H                  2.84776300    0.73459000    3.73392600
 H                  2.31097900   -0.87421800    1.95632800
 H                  0.30452500    2.79713400    1.39945500
 H                  1.37016400    3.06219400    3.72892900
 H                 -0.11045000    0.50055900    4.50406000
 O                 -0.84572400   -2.23032500   -2.19687000
 S                 -0.62028400   -2.72675300   -0.82622100
 O                  0.12538000   -1.76195100    0.06484400
 O                 -1.74665600   -3.40274300   -0.16220000
 C                  0.66380400   -4.05945800   -1.02395100
 F                  0.17543200   -5.07242200   -1.75388100
 F                  1.04695000   -4.53887600    0.16759600
 F                  1.75530000   -3.58064000   -1.65400300
 H                 -0.36008100    2.79202300    3.79379600
 H                  1.09446500    1.38886400    5.43543100
 H                  2.10763600   -0.68480100    4.47917500
 H                  0.67908800   -1.07701900    2.53988800
 H                  2.95204200    0.72025500    0.61462300
 H                  3.05679500    2.31107000   -1.45317500

78
IN10a-1  SCF Done:  E(UM06) =  -2593.49128923
 O                 -3.76772400   -4.00964600   -0.59618700
 C                 -3.99524100   -3.01301000    0.05616400
 C                 -2.98784300   -2.46841300    1.08952200
 O                 -5.13333500   -2.33789700   -0.15057500
 C                 -5.59090600   -1.24330600    0.69111400
 H                 -5.72041800   -1.61276300    1.71402800
 H                 -4.84985000   -0.43935000    0.68974700
 C                 -6.90536400   -0.76118800    0.11102300
 H                 -7.28982200    0.06302100    0.72187400
 H                 -6.76708900   -0.39924400   -0.91305200
 H                 -7.64901100   -1.56474100    0.10419800
 C                 -2.01614300   -1.37844200    0.45401100
 C                 -1.16627500   -1.97375200   -0.68774200
 C                 -0.86638300   -0.97330000   -1.82747100
 H                 -0.11758800   -1.43523200   -2.48447600
 H                 -0.40486400   -0.06456400   -1.42067400
 H                 -1.68826100   -2.83467700   -1.11608300
 C                  3.29197000    0.84109800    0.49807300
 C                  4.61596600    0.58530700    0.17021800
 C                  5.00335900   -0.69923500   -0.24633600
 C                  3.98764000   -1.66819600   -0.30316900
 C                  2.68704900   -1.33347500    0.04539700
 N                  2.32206900   -0.09792300    0.44365800
 H                  2.97992600    1.83278100    0.80540100
 H                  5.33161800    1.39905000    0.21672000
 H                  4.20469000   -2.69001800   -0.59515600
 H                  1.90531400   -2.08300200    0.01163200
 C                  6.40520500   -1.01765500   -0.60686900
 C                  6.69081500   -1.96228500   -1.60911500
 C                  7.47774800   -0.38445000    0.04646000
 C                  8.00949900   -2.26148800   -1.94929300
 H                  5.87754600   -2.44497200   -2.14313700
 C                  8.79578700   -0.69016600   -0.29082400
 H                  7.28119700    0.33108800    0.83958600
 C                  9.06653200   -1.62813800   -1.29044700
 H                  8.21074800   -2.98590200   -2.73379700
 H                  9.61184200   -0.19842600    0.23160800
 H                 10.09398800   -1.86358500   -1.55438100
 Ni                 0.44467200    0.45121800    1.04704600
 C                 -2.23153400   -3.59356600    1.64834800
 N                 -1.61685600   -4.46011400    2.11520900
 C                 -2.08891400   -0.59829600   -2.64613100
 C                 -2.72358500   -1.55334200   -3.45789500
 C                 -2.62159000    0.69843700   -2.60879100
 C                 -3.85860800   -1.22614000   -4.20072500
 H                 -2.32286900   -2.56337600   -3.51068100
 C                 -3.75966200    1.03026300   -3.35127800
 H                 -2.13430100    1.45832900   -2.00469700
 C                 -4.38384400    0.06893700   -4.14805300
 H                 -4.33208700   -1.98153600   -4.82299500
 H                 -4.15264700    2.04326100   -3.30918100
 H                 -5.26700000    0.32542500   -4.72761000
 H                 -0.22641400   -2.36727400   -0.29159300
 C                 -1.85047900    0.26300200    3.92457000
 C                 -2.09937100    0.32755400    2.40928600
 C                 -1.26831100   -0.69772800    1.61445400
 C                 -0.11945200   -1.22794700    2.18163300
 C                  0.33048300   -0.95893400    3.60556600
 C                 -0.35204600    0.25727100    4.24383800
 H                 -2.30757000   -0.65185500    4.32810600
 H                 -3.16326800    0.16247400    2.19943400
 H                  0.33989200   -2.09761900    1.71591600
 H                  0.09135500   -1.86364000    4.18790700
 H                  0.10387400    1.18336000    3.86506200
 O                  0.33194600    2.64849200   -1.58256300
 S                  0.44721200    3.36513200   -0.30184900
 O                  0.58866800    2.44853000    0.90327300
 O                  1.35338700    4.51913600   -0.23876400
 C                 -1.24707400    4.06902700    0.00306500
 F                 -1.57360100    4.93584400   -0.96175700
 F                 -1.29434600    4.69788200    1.18372800
 F                 -2.16672900    3.08278100    0.01498200
 H                  1.42270700   -0.86018100    3.64428700
 H                 -0.18846100    0.24536600    5.32788600
 H                 -2.34682800    1.11043000    4.41206300
 H                 -1.90123600    1.34654900    2.04773400
 H                 -2.69038200   -0.63349000    0.01753300
 H                 -3.52546300   -2.00378600    1.92134700

78
IN10a-2   SCF Done:  E(UM06) =  -2593.49196449
 O                 -0.04737100    1.71391800   -1.00698900
 C                  0.79743200    2.60244000   -1.00550100
 C                  2.07169800    2.55137600   -0.13574600
 O                  0.59102800    3.63957200   -1.80013800
 C                  1.55757600    4.71963000   -2.01478800
 H                  1.77244100    5.20181400   -1.05809500
 H                  2.47504900    4.28553300   -2.42297100
 C                  0.92378000    5.68656300   -2.99138800
 H                  1.62611200    6.50442500   -3.18561700
 H                  0.69540400    5.19240500   -3.94107300
 H                  0.00253200    6.11237100   -2.58115100
 C                  2.46160300    1.13532600    0.39288800
 C                  2.92193900    0.26339400   -0.80562800
 C                  4.35134400    0.55252700   -1.31786700
 H                  4.46255800    1.61232600   -1.58297500
 H                  4.47903200   -0.00733800   -2.25372300
 H                  2.21691900    0.37637900   -1.63664900
 C                 -3.11025100   -1.03773800    0.45281700
 C                 -4.49923100   -1.04642600    0.46051300
 C                 -5.21104600    0.14133600    0.22648600
 C                 -4.44327200    1.29545200   -0.00448700
 C                 -3.05704900    1.22002800    0.00659500
 N                 -2.38225400    0.07532100    0.23076800
 H                 -2.55022700   -1.95455400    0.60954300
 H                 -5.01654100   -1.98655000    0.61983300
 H                 -4.91648400    2.25708500   -0.17293700
 H                 -2.45452100    2.10461400   -0.17067600
 C                 -6.69359700    0.17522900    0.21906700
 C                 -7.38854000    1.04674500   -0.63866600
 C                 -7.43642000   -0.66451200    1.06836500
 C                 -8.78276800    1.07519600   -0.64767000
 H                 -6.83711600    1.68668000   -1.32158300
 C                 -8.83049000   -0.63002500    1.06229100
 H                 -6.92164200   -1.33092900    1.75455700
 C                 -9.50910300    0.23856000    0.20367300
 H                 -9.30157400    1.74765200   -1.32559200
 H                 -9.38653200   -1.27967700    1.73287500
 H                -10.59548200    0.26264500    0.19739800
 Ni                -0.29587100    0.05965800    0.29077800
 C                  2.00032900    3.56425900    0.92690900
 N                  1.97433400    4.37544100    1.75727900
 C                  5.45082900    0.16069300   -0.34951000
 C                  6.27504200    1.12436700    0.24824700
 C                  5.66684800   -1.19018300   -0.02708900
 C                  7.28425400    0.75588900    1.14348600
 H                  6.13022200    2.17529800    0.00599300
 C                  6.67269000   -1.56240800    0.86592900
 H                  5.04032900   -1.95585200   -0.48004400
 C                  7.48616100   -0.58941700    1.45576600
 H                  7.91154600    1.52120800    1.59386000
 H                  6.82459300   -2.61335900    1.09921700
 H                  8.27067600   -0.87947700    2.14981000
 H                  2.86353600   -0.78741700   -0.51805000
 C                  1.63369900   -1.03054900    3.43070600
 C                  2.03567200   -0.85040000    1.95871500
 C                  1.45741800    0.42566300    1.31767300
 C                  0.36340000    1.06483600    1.92812300
 C                 -0.24741300    0.61510100    3.24568800
 C                  0.12982700   -0.82032400    3.62574600
 H                  2.17855000   -0.30477500    4.05199900
 H                  3.13039700   -0.81775600    1.88578900
 H                  0.15070200    2.10631200    1.69065600
 H                  0.11187400    1.29875900    4.03225200
 H                 -0.42346900   -1.53610400    3.00046100
 O                 -1.07976000   -3.32287800   -2.30566200
 S                 -0.24273100   -2.82892000   -1.20136800
 O                  0.02385400   -1.34787500   -1.25229100
 O                 -0.55578100   -3.32613400    0.15559700
 C                  1.44215400   -3.53360900   -1.56397100
 F                  1.37626400   -4.86855000   -1.66264100
 F                  2.31557400   -3.23218800   -0.58264800
 F                  1.92608700   -3.04407300   -2.71436600
 H                 -1.33783700    0.73809500    3.21737500
 H                 -0.16104200   -1.01781800    4.66485700
 H                  1.93565700   -2.02935000    3.76929400
 H                  1.73107700   -1.73969900    1.39449500
 H                  3.35154600    1.31981000    1.01322400
 H                  2.90104900    2.87056600   -0.78006000

51
IN11a   SCF Done:  E(UM06) =  -2090.65518323
 Ni                -0.03692000    1.09148400   -0.62123900
 C                 -3.93996400   -1.64686700   -0.09883200
 C                 -2.79252200   -1.84861800    0.68761200
 C                 -1.66299000   -1.06908800    0.48446200
 C                 -2.69632000    0.10412600   -1.21316500
 C                 -3.86235900   -0.63372200   -1.07002900
 C                 -5.16443800   -2.46134100    0.08588500
 C                 -5.07738200   -3.80739400    0.48504800
 C                 -6.22885200   -4.57476600    0.65685700
 C                 -7.48865300   -4.01086400    0.43941400
 C                 -7.58883500   -2.67405300    0.04539700
 C                 -6.43836200   -1.90661200   -0.13318100
 H                 -2.77978000   -2.59435300    1.47525500
 H                 -0.77285100   -1.21184100    1.08809400
 H                 -2.62252500    0.88429300   -1.96456800
 H                 -4.69595700   -0.42900400   -1.73298900
 H                 -4.10349200   -4.26380600    0.63636300
 H                 -6.14112600   -5.61581600    0.95574400
 H                 -8.38571000   -4.60858600    0.57633900
 H                 -8.56469400   -2.22477900   -0.11780300
 H                 -6.53154900   -0.86276600   -0.41814900
 N                 -1.59722400   -0.09801000   -0.45239700
 C                  3.92705200   -1.64220200   -0.09745900
 C                  3.83851600   -0.34545100    0.43596900
 C                  2.67436000    0.39454900    0.27910700
 C                  1.66251700   -1.32117200   -0.88345700
 C                  2.79176600   -2.12101600   -0.77349600
 C                  5.15408300   -2.46143800    0.04600300
 C                  6.42384500   -1.85671500    0.05365600
 C                  7.57813800   -2.62765400    0.18729500
 C                  7.48570400   -4.01534200    0.32226500
 C                  6.22972000   -4.62780300    0.31909500
 C                  5.07456200   -3.85920400    0.17916000
 H                  4.66410200    0.08685100    0.99134100
 H                  2.58998700    1.39791400    0.68503800
 H                  0.77897200   -1.67730000   -1.40413600
 H                  2.78883200   -3.10319600   -1.23431400
 H                  6.50967400   -0.78110300   -0.07100100
 H                  8.55094500   -2.14351400    0.18068100
 H                  8.38568100   -4.61486100    0.42896000
 H                  6.14774400   -5.70554900    0.43166800
 H                  4.10268200   -4.34402900    0.19902800
 N                  1.58792300   -0.07591000   -0.36982600
 O                  0.64415600    2.92433000   -1.00079000
 S                  0.87437600    4.00613500    0.04097200
 O                  1.50053100    3.51215900    1.28077300
 O                  1.40330500    5.24284400   -0.54703700
 C                 -0.86816700    4.43136700    0.54096100
 F                 -1.57605100    4.84635700   -0.51898400
 F                 -0.86576400    5.40112700    1.46305500
 F                 -1.48980300    3.35498200    1.06195100

78
IN12a   SCF Done:  E(UM06) =  -2593.39620148 
 O                 -1.68235800    3.75835900    0.51921200
 C                 -0.68119800    3.94087500   -0.14316900
 C                  0.73922900    3.89107800    0.42126600
 O                 -0.66788800    4.16600200   -1.46242000
 H                  1.43861500    4.29524200   -0.31574700
 C                 -1.95851700    4.14474100   -2.13519700
 H                 -2.42503000    3.17115300   -1.95650400
 H                 -2.59371100    4.91616000   -1.68970200
 C                 -1.70963600    4.39403300   -3.60808000
 H                 -2.66541500    4.38356300   -4.14385500
 H                 -1.23626600    5.36852400   -3.76940600
 H                 -1.06652200    3.61762700   -4.03651400
 C                  1.12771700    2.39164900    0.75866100
 H                  2.10035700    2.43386500    1.26203200
 H                  0.39644300    2.06150900    1.50683400
 C                  1.16086200    1.42679200   -0.43042600
 C                  2.20812300    1.80188200   -1.51485200
 H                  2.02415900    2.82412200   -1.89006300
 H                  2.04151100    1.14139400   -2.37561900
 H                  0.18786700    1.50488300   -0.94393400
 C                 -1.73325400   -0.41957400    1.45504200
 C                 -3.11244600   -0.26595100    1.52419000
 C                 -3.87704200   -0.26756500    0.34625000
 C                 -3.16992200   -0.43166500   -0.85738000
 C                 -1.78912900   -0.57597600   -0.83760400
 N                 -1.06283300   -0.57541600    0.29744500
 H                 -1.13625200   -0.42249100    2.36231400
 H                 -3.58335500   -0.16359500    2.49612800
 H                 -3.68401700   -0.42113200   -1.81268500
 H                 -1.23276000   -0.68932400   -1.76210000
 C                 -5.34968400   -0.09804200    0.36966800
 C                 -6.16401200   -0.74595600   -0.57650700
 C                 -5.96267600    0.71821300    1.33722600
 C                 -7.54894400   -0.58392200   -0.55354300
 H                 -5.71474100   -1.39983000   -1.31850200
 C                 -7.34727900    0.88331300    1.35493600
 H                 -5.35127100    1.24848000    2.06160500
 C                 -8.14564300    0.23229000    0.41094100
 H                 -8.16245000   -1.10001200   -1.28715700
 H                 -7.80173700    1.52716300    2.10311200
 H                 -9.22453800    0.36081100    0.42624600
 Ni                 1.05016000   -0.50014500    0.27178200
 C                  0.82228000    4.71422900    1.62766400
 N                  0.91720800    5.33300200    2.60639500
 C                  3.67344100    1.71240100   -1.13363700
 C                  4.31395000    2.74713200   -0.43075000
 C                  4.44888500    0.60159600   -1.50392800
 C                  5.66650200    2.66466500   -0.08818300
 H                  3.75195500    3.63855700   -0.16123700
 C                  5.80271200    0.51352900   -1.16934800
 H                  3.98318100   -0.20110500   -2.07159200
 C                  6.41723100    1.54428400   -0.45320500
 H                  6.13557100    3.48162900    0.45519400
 H                  6.37875900   -0.35670300   -1.47555400
 H                  7.47096100    1.48081700   -0.19365800
 C                  1.91831900   -2.01756100    3.71841400
 C                  1.19383600   -2.65494600    2.51334600
 C                  1.78308100   -2.17765400    1.19743100
 C                  2.78123900   -1.18564400    1.06112300
 C                  3.25847000   -0.42846900    2.29131000
 C                  2.28001600   -0.54745200    3.46729800
 H                  2.84521100   -2.57359100    3.91549300
 H                  1.28880800   -3.74647500    2.56482400
 H                  3.51485800   -1.30333500    0.26672500
 H                  4.22587000   -0.85953600    2.59620800
 H                  1.36727200    0.03229900    3.26045800
 O                  1.94959400   -3.33223800    0.26210800
 S                  1.35574200   -3.25615400   -1.21143400
 O                  1.04990300   -1.85729500   -1.56442500
 O                  2.16692900   -4.07740600   -2.09338700
 C                 -0.28513000   -4.14020100   -1.00624000
 F                 -0.06174000   -5.44195000   -0.85821900
 F                 -1.02074400   -3.92535700   -2.09498800
 F                 -0.92233600   -3.67226900    0.06637100
 H                  3.45558100    0.62073900    2.04563400
 H                  2.73054000   -0.10991300    4.36628400
 H                  1.29060800   -2.11737100    4.61184800
 H                  0.11860800   -2.44062700    2.56560100

78
IN13a   SCF Done:  E(UM06) =  -2593.38225190 
 O                 -0.19508500   -0.26522900    2.20318600
 C                 -1.00831900    0.52793900    2.65798700
 C                 -1.10113700    1.98461100    2.15764400
 O                 -1.80381500    0.11444200    3.63793300
 H                 -2.15164600    2.19618400    1.91661300
 C                 -2.92156900    0.89445100    4.16355000
 H                 -2.53324600    1.78950000    4.65622700
 H                 -3.56777700    1.18666400    3.33121200
 C                 -3.65760800    0.00421500    5.14271200
 H                 -4.50694100    0.55704000    5.55901200
 H                 -4.03850500   -0.89410900    4.64609300
 H                 -3.00398600   -0.29687200    5.96794700
 C                 -0.23872900    2.28740800    0.90345400
 H                 -0.33505100    3.37384900    0.74626300
 H                  0.81503700    2.10938700    1.15749900
 C                 -0.66023700    1.47841100   -0.33750200
 C                 -0.12531900    2.14883600   -1.62977700
 H                 -0.36315700    1.50145100   -2.48484700
 H                  0.97081700    2.21528200   -1.58685300
 H                 -1.76186600    1.52945200   -0.39511800
 C                  2.66004500   -0.11116100   -1.06811600
 C                  4.04826400   -0.06530300   -1.04247000
 C                  4.74353900   -0.50354100    0.09725400
 C                  3.96004500   -0.97580200    1.16316900
 C                  2.57486100   -0.99115000    1.05437300
 N                  1.91576900   -0.56511700   -0.04083100
 H                  2.11497500    0.22161000   -1.94458400
 H                  4.57979300    0.29246500   -1.91804000
 H                  4.41900200   -1.31230000    2.08683800
 H                  1.95902300   -1.34194600    1.87454900
 C                  6.22401000   -0.46903900    0.17158500
 C                  6.93078000   -1.45031700    0.88964800
 C                  6.95251400    0.54676300   -0.47283700
 C                  8.32317600   -1.41727100    0.95857300
 H                  6.39046300   -2.25710200    1.37628000
 C                  8.34460800    0.58149000   -0.39787900
 H                  6.42595900    1.32850900   -1.01253100
 C                  9.03525900   -0.40080500    0.31660300
 H                  8.85219000   -2.18989500    1.51002200
 H                  8.88944200    1.38058000   -0.89332500
 H                 10.12011500   -0.37411600    0.37301300
 Ni                -0.18917900   -0.48610900   -0.05720400
 C                 -0.71663800    2.88642600    3.25305200
 N                 -0.38324200    3.60879600    4.09920400
 C                 -0.67935600    3.53556600   -1.92180200
 C                 -1.98755700    3.68789300   -2.41319900
 C                  0.07267600    4.69776500   -1.69127400
 C                 -2.52479800    4.95158300   -2.66259100
 H                 -2.58949800    2.80117700   -2.60458800
 C                 -0.46101300    5.96770700   -1.93495200
 H                  1.09260500    4.60680700   -1.32210700
 C                 -1.76280300    6.09995100   -2.42197700
 H                 -3.53757700    5.04145100   -3.04879500
 H                  0.14319400    6.85223600   -1.74652800
 H                 -2.17929500    7.08525000   -2.61577200
 C                  0.83900600   -2.83510200   -2.70110500
 C                 -0.42598000   -1.95921400   -2.74265000
 C                 -1.01816200   -1.73661400   -1.36452100
 C                 -0.69128000   -2.52820900   -0.25048500
 C                  0.37179500   -3.62010900   -0.34210600
 C                  0.63862400   -4.05260100   -1.79255300
 H                  1.69636000   -2.25222600   -2.34564900
 H                 -0.22593700   -1.00369500   -3.24172000
 H                 -1.41290800   -2.62786000    0.55425200
 H                  1.31550500   -3.29475500    0.11669100
 H                 -0.21313500   -4.64195600   -2.16135400
 O                 -3.08828300   -0.78141000    0.74173200
 S                 -3.59474500   -0.99732200   -0.61258200
 O                 -4.49886700   -0.04123000   -1.23716200
 O                 -2.44948900   -1.33462300   -1.65868200
 C                 -4.51049800   -2.62684100   -0.58164300
 F                 -3.69797400   -3.60579000   -0.18047900
 F                 -4.97329500   -2.90546900   -1.79841600
 F                 -5.52924900   -2.51913400    0.27253800
 H                  0.03395400   -4.48222400    0.24762300
 H                  1.51952100   -4.70574900   -1.83078800
 H                  1.07464400   -3.14907500   -3.72517700
 H                 -1.18705700   -2.47223000   -3.34776500

78
TS7a   SCF Done:  E(UM06) =  -2593.37369929 
 O                 -0.04949700    1.21961100   -2.30722400
 C                 -0.39268900    2.39386400   -2.22458100
 C                 -0.03112100    3.27560600   -1.01899700
 O                 -1.08352300    2.90191600   -3.23387300
 H                  0.20070200    4.27807100   -1.39834600
 C                 -1.51955300    4.29809600   -3.29681200
 H                 -2.10060100    4.53219000   -2.40110600
 H                 -0.63222700    4.93718800   -3.33629400
 C                 -2.35777900    4.44026200   -4.54907000
 H                 -2.69661900    5.47852200   -4.63366800
 H                 -1.77568200    4.19207600   -5.44244600
 H                 -3.23873400    3.79162400   -4.50755300
 C                  1.20819600    2.76853500   -0.23187900
 H                  2.02037000    2.67429500   -0.96512200
 H                  1.48798000    3.60903600    0.42141000
 C                  1.03339000    1.47218500    0.56926700
 C                  2.24179900    1.25512300    1.50902600
 H                  3.16097200    1.15628300    0.91773300
 H                  2.10574900    0.30267300    2.02996100
 C                 -1.74816300   -0.63850200    1.15174400
 C                 -3.03466300   -0.94562300    1.57513400
 C                 -4.08867100   -0.98306800    0.64721200
 C                 -3.75790200   -0.69747600   -0.68846900
 C                 -2.44461100   -0.40651600   -1.03098700
 N                 -1.44064200   -0.37403400   -0.13292200
 H                 -0.92417600   -0.61052000    1.85673500
 H                 -3.20293000   -1.17429200    2.62210200
 H                 -4.51909500   -0.68191300   -1.46117000
 H                 -2.17588300   -0.18246900   -2.05774400
 C                 -5.47704200   -1.30890100    1.05290200
 C                 -6.33642900   -1.99994700    0.17969500
 C                 -5.96354500   -0.93553200    2.31853300
 C                 -7.64085900   -2.31056700    0.56238000
 H                 -5.97449300   -2.31838800   -0.79374900
 C                 -7.27031200   -1.24192300    2.69694800
 H                 -5.32601500   -0.38036300    3.00039700
 C                 -8.11314300   -1.93170100    1.82163200
 H                 -8.28665900   -2.85405700   -0.12203800
 H                 -7.63167800   -0.93619300    3.67511300
 H                 -9.13041900   -2.17208600    2.11859800
 Ni                 0.55914400   -0.07612300   -0.66147400
 C                 -1.21332600    3.42343900   -0.15740900
 N                 -2.14828600    3.54624000    0.52009500
 C                  2.44418500    2.34098300    2.55588300
 C                  3.46505700    3.29638700    2.43665000
 C                  1.59479000    2.42417000    3.67214700
 C                  3.63181900    4.30303200    3.39309800
 H                  4.14384700    3.24485300    1.58742200
 C                  1.75629900    3.42522400    4.63141500
 H                  0.80149700    1.68853300    3.79275600
 C                  2.77648400    4.37221900    4.49460400
 H                  4.43309200    5.02949600    3.27830700
 H                  1.08959000    3.46363000    5.48982500
 H                  2.90530700    5.15123500    5.24187100
 C                  3.01515600   -0.90119200   -3.87245300
 C                  3.00350500   -0.16896800   -2.51601200
 C                  2.08571400   -0.85389600   -1.54077100
 C                  1.11071500   -1.76829300   -1.89927500
 C                  0.84099200   -2.10161900   -3.36221600
 C                  1.58050000   -1.17624300   -4.34251400
 H                  3.56026600   -1.84998200   -3.77153800
 H                  4.01034700   -0.11400700   -2.09113200
 H                  0.74714700   -2.48966600   -1.17454000
 H                  1.16804100   -3.14064500   -3.53017600
 H                  1.04319500   -0.22282400   -4.42775300
 O                  3.68648500   -2.00717200    2.11056900
 S                  2.79623800   -2.21844700    0.96696000
 O                  1.34086000   -2.07037500    1.16877600
 O                  3.28688800   -1.49567900   -0.29551600
 C                  3.03849700   -4.01480300    0.52645300
 F                  4.33023600   -4.25431000    0.27868100
 F                  2.32500800   -4.34935100   -0.55656500
 F                  2.64222000   -4.77781400    1.55170100
 H                 -0.23775900   -2.08953400   -3.56741400
 H                  1.58443600   -1.63196400   -5.34040900
 H                  3.55602100   -0.29429000   -4.60902900
 H                  2.66814000    0.86672000   -2.65554700
 H                  0.14230200    1.58865600    1.20836800

78
IN14a   SCF Done:  E(UM06) =  -2593.39740888
 O                 -0.54224700   -0.01614400    2.61014400
 C                 -1.54291500    0.67970300    2.61079600
 C                 -1.58609600    2.02163400    1.84143000
 O                 -2.60198000    0.28418500    3.30637200
 H                 -2.49455400    2.03609800    1.22622000
 C                 -3.88096700    0.99014800    3.34727700
 H                 -3.78111600    1.83415300    4.03549400
 H                 -4.13098800    1.35124600    2.34879600
 C                 -4.91602200   -0.00609600    3.82762200
 H                 -5.88706100    0.49567000    3.90491200
 H                 -5.00964400   -0.83558900    3.11934000
 H                 -4.65399700   -0.40583700    4.81277900
 C                 -0.35173500    2.24535600    0.92794700
 H                 -0.33912500    3.31788200    0.68304100
 H                  0.56035000    2.05464600    1.50436000
 C                 -0.36577600    1.46529100   -0.38737400
 C                  0.64812500    1.98967600   -1.41226800
 H                  0.71950000    1.27391400   -2.24106300
 H                  1.64463300    2.05990900   -0.96203000
 H                 -1.36329600    1.48181500   -0.83406800
 C                  2.53433900   -0.59474300   -0.91949000
 C                  3.91306800   -0.59611400   -0.79043800
 C                  4.50750300   -0.48781600    0.47968000
 C                  3.63005700   -0.37351200    1.56960600
 C                  2.25699000   -0.36949000    1.36793700
 N                  1.70469900   -0.47743300    0.14024600
 H                  2.06919200   -0.69493500   -1.89135000
 H                  4.51654300   -0.71367100   -1.68372400
 H                  4.00372700   -0.26323600    2.58160600
 H                  1.56657000   -0.26597700    2.19465400
 C                  5.97774200   -0.49741600    0.65787800
 C                  6.55616800   -1.06040100    1.80990300
 C                  6.82460300    0.05514200   -0.31999200
 C                  7.94035800   -1.07407500    1.97561400
 H                  5.92206300   -1.51293300    2.56672600
 C                  8.20820600    0.04715100   -0.14813500
 H                  6.39877600    0.51796600   -1.20557900
 C                  8.77106400   -0.51918700    0.99854300
 H                  8.37028600   -1.52350300    2.86654800
 H                  8.84655900    0.48827900   -0.90875200
 H                  9.84956800   -0.52792200    1.13025000
 Ni                -0.18869500   -0.55795900   -0.01423700
 C                 -1.69484000    3.12095600    2.80962600
 N                 -1.75770200    3.99213100    3.57464600
 C                  0.26302700    3.34748600   -1.98399600
 C                 -0.77762400    3.45679700   -2.92050400
 C                  0.92325500    4.51792700   -1.58314700
 C                 -1.14799700    4.69849600   -3.43898800
 H                 -1.29955900    2.55939500   -3.24665300
 C                  0.55535400    5.76389800   -2.10027300
 H                  1.73897600    4.45268200   -0.86602700
 C                 -0.48221600    5.85827400   -3.02975300
 H                 -1.95434800    4.76075100   -4.16561800
 H                  1.08286300    6.65840000   -1.77817500
 H                 -0.76897900    6.82547100   -3.43432500
 C                  0.06276300   -3.65148400   -3.06846900
 C                 -0.33388200   -2.29946100   -2.43663100
 C                 -0.03405900   -2.26760900   -0.95741500
 C                  0.25383500   -3.35650300   -0.23671000
 C                  0.24165300   -4.76632200   -0.80822600
 C                 -0.41191800   -4.81970600   -2.19631100
 H                  1.15623200   -3.69833500   -3.17363200
 H                  0.19260800   -1.48398400   -2.95449000
 H                  0.50199600   -3.27639900    0.82375100
 H                  1.27640100   -5.14218600   -0.86196000
 H                 -1.50358600   -4.76189300   -2.08531300
 O                 -2.09172500   -0.73859100    0.21654100
 S                 -3.33499100   -0.47305800   -0.62570900
 O                 -4.22075600    0.51223700    0.01740700
 O                 -3.08142400   -0.32340600   -2.06457200
 C                 -4.21208600   -2.10340900   -0.43658900
 F                 -3.48448100   -3.08859800   -0.97761100
 F                 -5.39521700   -2.05002500   -1.05895100
 F                 -4.41552300   -2.37965100    0.85751000
 H                 -0.28223800   -5.43751900   -0.11348800
 H                 -0.19137500   -5.77924500   -2.68097200
 H                 -0.35898000   -3.72156100   -4.07930600
 H                 -1.40148700   -2.10397900   -2.59678300

78
IN15a   SCF Done:  E(UM06) =  -2593.42891494
 O                 -0.09466500    3.63025100   -0.54198900
 C                  1.03641900    3.78563100   -0.13044400
 C                  1.48886400    3.40608100    1.29193800
 O                  2.04499700    4.30353300   -0.83491400
 H                  2.57333800    3.53319600    1.35951100
 C                  1.73627100    4.72876700   -2.19795400
 H                  1.43987100    3.84547800   -2.77123000
 H                  0.88682800    5.41607700   -2.15694700
 C                  2.97562100    5.38822300   -2.76376100
 H                  2.76958900    5.71912900   -3.78776000
 H                  3.26241000    6.26355700   -2.17123900
 H                  3.82030600    4.69173500   -2.79271900
 C                  1.08522000    1.93915100    1.65965200
 H                  1.37710700    1.77566300    2.70033200
 H                 -0.00547300    1.88182100    1.61362400
 C                  1.72373800    0.89151700    0.75388500
 C                  3.23878300    0.72151400    0.97332900
 H                  3.42515400    0.12321200    1.87173900
 H                  3.66361200    1.71384800    1.19354900
 H                  1.51955800    1.12571200   -0.30267700
 C                 -2.24666800   -1.05098600    0.99843600
 C                 -3.60387900   -0.81531600    0.82856800
 C                 -4.03595400    0.23454200    0.00018300
 C                 -3.03315700    0.99815900   -0.62026000
 C                 -1.69573800    0.69434900   -0.40266600
 N                 -1.29567900   -0.31109500    0.39756500
 H                 -1.89753800   -1.86004500    1.63051700
 H                 -4.31652100   -1.46707800    1.32224800
 H                 -3.28265900    1.84280200   -1.25327400
 H                 -0.91450600    1.28436600   -0.86748600
 C                 -5.47612700    0.51793400   -0.20921900
 C                 -5.94040100    1.00583000   -1.44393500
 C                 -6.40813000    0.30160400    0.82175400
 C                 -7.29608100    1.26566200   -1.64173400
 H                 -5.24202400    1.15781900   -2.26177800
 C                 -7.76242900    0.56862300    0.62394200
 H                 -6.06885900   -0.05310300    1.79079200
 C                 -8.21161700    1.04981100   -0.60854100
 H                 -7.63763800    1.63201800   -2.60605500
 H                 -8.46641000    0.40548500    1.43546700
 H                 -9.26748900    1.25510400   -0.76278800
 Ni                 0.72436500   -0.82464400    0.58705800
 C                  0.87906300    4.34207000    2.24235200
 N                  0.38854700    5.06426100    3.00765600
 C                  4.00696800    0.14884500   -0.20355300
 C                  4.58818300   -1.12533300   -0.15933100
 C                  4.17324500    0.91343700   -1.36989200
 C                  5.30306700   -1.62933600   -1.25066100
 H                  4.49317000   -1.72826100    0.74023900
 C                  4.88673100    0.41641400   -2.46060100
 H                  3.74456000    1.91241400   -1.41584100
 C                  5.45328700   -0.86108300   -2.40575100
 H                  5.74397300   -2.62135900   -1.19331500
 H                  5.00615100    1.02730400   -3.35206300
 H                  6.00990400   -1.25006000   -3.25436300
 C                  2.22655200   -2.39176300    4.27032800
 C                  1.97242500   -2.23961000    2.75632100
 C                  0.94661400   -1.16246500    2.46573900
 C                  0.13817300   -0.65563200    3.40187500
 C                  0.11709100   -1.13040900    4.84406000
 C                  0.90444600   -2.43272500    5.04310500
 H                  2.82951500   -1.54334900    4.62410200
 H                  2.91938000   -2.01933800    2.24872600
 H                 -0.56039700    0.14367500    3.15742100
 H                  0.53216900   -0.33475900    5.48390600
 H                  0.30493400   -3.28046800    4.68170600
 O                  1.73422600   -3.44614200   -2.18648700
 S                  0.73705200   -2.60285000   -1.52620400
 O                  0.41546500   -2.92866000   -0.09215400
 O                  0.92794300   -1.11390100   -1.61803700
 C                 -0.84322000   -2.93711600   -2.45470700
 F                 -0.67041400   -2.64897300   -3.74913500
 F                 -1.84905200   -2.19436800   -1.97987000
 F                 -1.16678400   -4.22900900   -2.33268700
 H                 -0.92423500   -1.25767300    5.17108600
 H                  1.08456100   -2.60434900    6.11162300
 H                  2.81395600   -3.30061200    4.45162200
 H                  1.62694700   -3.19436200    2.33557400

78
TS8a   SCF Done:  E(UM06) =  -2593.42337849 
 O                 -0.28895400    3.50669900   -1.62372200
 C                 -0.92017300    4.10951000   -0.78187800
 C                 -2.32709600    3.69957500   -0.29015500
 O                 -0.51012100    5.21585800   -0.15906600
 H                 -2.36388500    3.86222200    0.79324800
 C                  0.78817700    5.75206000   -0.55893300
 H                  1.54414900    4.98014100   -0.38899800
 H                  0.75101000    5.97129400   -1.62988800
 C                  1.04260100    6.99320400    0.26910900
 H                  2.01084600    7.42093000   -0.01366500
 H                  0.26914600    7.74898200    0.09630300
 H                  1.07049600    6.75711300    1.33825300
 C                 -2.66089900    2.22432100   -0.65106800
 H                 -3.72963400    2.06463000   -0.47876900
 H                 -2.47791600    2.11147500   -1.71923500
 C                 -1.82127600    1.22593300    0.15995800
 C                 -2.19322600    1.14833200    1.65794700
 H                 -2.73322700    0.22167400    1.87143800
 H                 -2.90706700    1.95537400    1.88118700
 H                 -0.77033700    1.52301700    0.04322200
 C                  1.69161900   -0.63878300   -1.73217700
 C                  3.06649100   -0.58471600   -1.90822200
 C                  3.91590900   -0.57597600   -0.78847000
 C                  3.29534300   -0.62946400    0.47101400
 C                  1.91191600   -0.68898500    0.56371600
 N                  1.10583100   -0.68916500   -0.51719100
 H                  1.02551600   -0.65269600   -2.58965400
 H                  3.46752500   -0.57264000   -2.91570900
 H                  3.87977100   -0.60607800    1.38428000
 H                  1.42157200   -0.73959600    1.52822500
 C                  5.38992700   -0.51380300   -0.93178500
 C                  6.23103700   -1.15756100   -0.00639600
 C                  5.97764400    0.19099500   -1.99774300
 C                  7.61732600   -1.09882100   -0.14499800
 H                  5.79868200   -1.72952500    0.80943600
 C                  7.36419400    0.25411800   -2.13053400
 H                  5.34771300    0.71228500   -2.71285700
 C                  8.18908300   -0.39122000   -1.20558800
 H                  8.25092500   -1.61143700    0.57370500
 H                  7.80031400    0.81192400   -2.95483200
 H                  9.26951000   -0.34404900   -1.31134900
 Ni                -0.92739100   -0.60467200   -0.35135900
 C                 -3.30974900    4.61168200   -0.88708200
 N                 -4.09609500    5.31447500   -1.37255900
 C                 -1.02624800    1.25890100    2.62669400
 C                 -0.77224500    0.24201700    3.55887800
 C                 -0.19795200    2.39364600    2.64393100
 C                  0.27867800    0.34977500    4.47499300
 H                 -1.39763100   -0.64571200    3.55940800
 C                  0.85413300    2.50446000    3.55518700
 H                 -0.37863500    3.20701300    1.94517100
 C                  1.09774400    1.48069200    4.47524600
 H                  0.45519400   -0.45285900    5.18669000
 H                  1.47904200    3.39421300    3.55115300
 H                  1.91492300    1.56664100    5.18678700
 C                 -5.09819300   -1.21666400   -1.27677500
 C                 -3.95028300   -0.97978500   -0.27299600
 C                 -2.71704600   -0.44699300   -0.95722400
 C                 -2.56923800   -0.41726100   -2.29777200
 C                 -3.55529300   -1.04215900   -3.26251400
 C                 -4.58940700   -1.91740400   -2.54213800
 H                 -5.54708100   -0.25219300   -1.55353000
 H                 -4.28726700   -0.28253700    0.50379000
 H                 -1.71662000    0.09394600   -2.75138600
 H                 -4.05982100   -0.23516700   -3.81876500
 H                 -4.12606900   -2.87341700   -2.26232400
 O                 -1.44197000   -4.09846900    2.42739100
 S                 -0.72966500   -3.40352200    1.34611100
 O                 -1.23595100   -1.99232100    1.14830200
 O                  0.73559400   -3.53629200    1.30025300
 C                 -1.30045400   -4.26102200   -0.20609000
 F                 -0.91895400   -5.54415100   -0.19602400
 F                 -0.77127600   -3.67594100   -1.30064000
 F                 -2.63821100   -4.21729200   -0.31956100
 H                 -3.00879900   -1.62534100   -4.01595400
 H                 -5.42064600   -2.14915600   -3.21888000
 H                 -5.88468500   -1.80812900   -0.79273600
 H                 -3.70467700   -1.91130900    0.24871400

78
IN16a   SCF Done:  E(UM06) =  -2593.50302252
 O                 -3.31610500   -0.30875400   -1.93886900
 C                 -4.07964500   -0.84225800   -1.16265500
 C                 -3.88121700   -2.25380400   -0.56894000
 O                 -5.21019600   -0.30349900   -0.70320000
 H                 -4.12112500   -2.19099500    0.49738100
 C                 -5.53463300    1.03923800   -1.16757300
 H                 -4.69638300    1.69755400   -0.92157800
 H                 -5.64485700    1.01091200   -2.25566200
 C                 -6.81193800    1.46164000   -0.47341600
 H                 -7.08187900    2.47330200   -0.79626700
 H                 -7.63886600    0.78846000   -0.72331800
 H                 -6.68184200    1.46934600    0.61404600
 C                 -2.45262800   -2.81153200   -0.78286900
 H                 -2.44939600   -3.85145200   -0.43825900
 H                 -2.26160100   -2.82596700   -1.85996200
 C                 -1.30610400   -2.02707900   -0.08586800
 C                 -1.33459900   -2.10505000    1.46589500
 H                 -0.35274300   -1.76867500    1.82711300
 H                 -1.43263800   -3.15065800    1.77992700
 H                 -1.39623500   -0.97823400   -0.38394400
 C                  0.98271000    1.50798900   -1.50063000
 C                  0.77025800    2.87538000   -1.60509600
 C                  0.65612400    3.65937200   -0.44411800
 C                  0.77792200    2.98475700    0.78208500
 C                  1.00264100    1.61505700    0.80170700
 N                  1.09736100    0.86959000   -0.31846100
 H                  1.07199200    0.89386100   -2.39088500
 H                  0.71490000    3.32528800   -2.59040700
 H                  0.68488400    3.51369100    1.72427600
 H                  1.11489300    1.08655700    1.74138200
 C                  0.41907000    5.12107200   -0.51119000
 C                  0.95049500    5.98193000    0.46600900
 C                 -0.34335800    5.67716400   -1.55418400
 C                  0.72706400    7.35675300    0.39988200
 H                  1.56384900    5.57867300    1.26645500
 C                 -0.57118100    7.05155100   -1.61445900
 H                 -0.78100700    5.02905300   -2.30798000
 C                 -0.03596600    7.89651900   -0.63875100
 H                  1.15498200    8.00716300    1.15791000
 H                 -1.17139600    7.46173300   -2.42211900
 H                 -0.21184400    8.96769700   -0.68771600
 Ni                 1.52419900   -1.11357400   -0.17944000
 C                 -4.87257900   -3.15530600   -1.17014700
 N                 -5.63975800   -3.88129400   -1.65226600
 C                 -2.39942600   -1.27761300    2.16465800
 C                 -3.32181100   -1.88056000    3.03352500
 C                 -2.46521300    0.11514400    1.99287800
 C                 -4.28704700   -1.12174200    3.70205300
 H                 -3.28106000   -2.95643700    3.19014400
 C                 -3.42681200    0.87697900    2.65984400
 H                 -1.75110600    0.61095000    1.33949500
 C                 -4.34483500    0.26080000    3.51537300
 H                 -4.99086700   -1.61259900    4.36947800
 H                 -3.45493700    1.95426600    2.51551100
 H                 -5.09290500    0.85356000    4.03517500
 C                  1.25208100   -4.70900500   -1.27003200
 C                  0.52439500   -3.91260800   -0.17404200
 C                  0.02213300   -2.54548300   -0.65807700
 C                  0.53852800   -1.98223000   -1.81622500
 C                  1.55203000   -2.66775500   -2.71371700
 C                  2.26314100   -3.84002800   -2.02540100
 H                  0.51230500   -5.09843900   -1.98407700
 H                 -0.32961300   -4.49491700    0.19272100
 H                 -0.01114300   -1.15596300   -2.26819900
 H                  1.01087800   -3.03717900   -3.60012200
 H                  3.01817900   -3.45963900   -1.32276300
 O                  5.03423400   -1.24073800    2.52165700
 S                  4.21425000   -0.57671700    1.50111200
 O                  2.87891000   -1.27168200    1.29705600
 O                  4.11692900    0.89014100    1.54240700
 C                  5.08868800   -0.93235900   -0.10376700
 F                  6.30188700   -0.37037900   -0.10748300
 F                  4.39134200   -0.43500100   -1.14741800
 F                  5.22702000   -2.25341300   -0.29114300
 H                  2.28108800   -1.94010000   -3.09365300
 H                  2.80150300   -4.43547500   -2.77252200
 H                  1.74759100   -5.57775300   -0.82047000
 H                  1.18549700   -3.79431400    0.69600000

55   
TS9a  SCF Done:  E(UM06) =  -1398.05206825
 O                  3.66674500    3.19075400    1.22012100
 C                  4.05286700    2.13135100    0.77124600
 C                  3.68498200    0.76748600    1.36339700
 O                  4.81815200    1.99341300   -0.31735100
 H                  4.26548000   -0.01463400    0.86681100
 C                  5.18737600    3.22171300   -1.00672500
 H                  4.27118900    3.73894700   -1.30723500
 H                  5.72769100    3.86296900   -0.30402800
 C                  6.04039700    2.83814600   -2.19764400
 H                  6.33607100    3.74426400   -2.73818500
 H                  6.94914100    2.31540600   -1.88043100
 H                  5.48722300    2.19179900   -2.88772700
 C                  2.14611600    0.48235700    1.14804000
 H                  1.93526200   -0.46603600    1.65046900
 H                  1.60283500    1.26422700    1.69097300
 C                  1.73009100    0.45341500   -0.30576200
 C                  1.90399400   -0.71218100   -1.17112100
 H                  2.16737900   -0.45555000   -2.19796300
 H                  0.59419100   -1.43761600   -1.60563700
 H                  1.84720500    1.41139500   -0.81833400
 C                 -2.61507300   -0.81485000    0.51089500
 C                 -3.97777200   -0.68793200    0.73178200
 C                 -4.76488700    0.08722100   -0.13821500
 C                 -4.09405700    0.70024400   -1.21128000
 C                 -2.72769200    0.52778100   -1.36793300
 N                 -1.97841300   -0.21757900   -0.52286400
 H                 -1.99854900   -1.41776000    1.16891700
 H                 -4.42379700   -1.21432800    1.56874800
 H                 -4.62566300    1.33184500   -1.91472100
 H                 -2.19741800    0.99919400   -2.18840500
 C                 -6.22315000    0.24881000    0.06494300
 C                 -7.09275100    0.38271600   -1.03280700
 C                 -6.76834600    0.27303700    1.36151300
 C                 -8.46531300    0.53280300   -0.83842200
 H                 -6.69748600    0.34242000   -2.04374100
 C                 -8.14040700    0.43000500    1.55346800
 H                 -6.11285900    0.19652700    2.22419900
 C                 -8.99411100    0.55869100    0.45475300
 H                 -9.12286700    0.62372400   -1.69872300
 H                 -8.54177400    0.45759100    2.56285500
 H                -10.06355000    0.67856600    0.60528000
 Ni                -0.04916100   -0.32497500   -0.72919000
 C                  4.01113100    0.74829800    2.79104900
 N                  4.23358900    0.70887900    3.93028300
 C                  2.65102600   -1.93231700   -0.70393200
 C                  3.94556500   -2.16449500   -1.19814100
 C                  2.12222500   -2.83930800    0.22693200
 C                  4.69149000   -3.26424300   -0.76831800
 H                  4.37028800   -1.47517400   -1.92475600
 C                  2.86800700   -3.93735900    0.66213200
 H                  1.11226800   -2.68629100    0.60028800
 C                  4.15611100   -4.15436100    0.16659600
 H                  5.68957400   -3.42669000   -1.16762500
 H                  2.43791300   -4.62822000    1.38311300
 H                  4.73444800   -5.01187400    0.50041000

55   
IN17a  SCF Done:  E(UM06) =  -1398.06178780
 O                 -2.06017900   -3.54617000    0.24011900
 C                 -2.94022000   -2.72527300    0.39005800
 C                 -2.78324600   -1.45980100    1.25212300
 O                 -4.15040500   -2.77776400   -0.16927500
 H                 -3.69640400   -0.86137500    1.18505600
 C                 -4.41909300   -3.92655900   -1.02740800
 H                 -3.69579700   -3.91817800   -1.84824200
 H                 -4.26412000   -4.83672200   -0.44096000
 C                 -5.84441300   -3.80207600   -1.52187100
 H                 -6.07600900   -4.65317800   -2.17185600
 H                 -6.55338700   -3.80440100   -0.68705600
 H                 -5.98394400   -2.88141100   -2.09846600
 C                 -1.56278200   -0.60853200    0.76508200
 H                 -1.43986900    0.20976800    1.47562400
 H                 -0.67187200   -1.24098400    0.83107300
 C                 -1.76021800   -0.12092100   -0.65599000
 C                 -2.41962000    1.05085500   -1.06788300
 H                 -2.83623100    1.02682200   -2.07176400
 H                 -0.35047900    1.91864900   -2.74587400
 H                 -1.71247900   -0.91331400   -1.40503100
 C                  2.13698400    1.15952200    0.34071600
 C                  3.45235700    0.85766100    0.66622400
 C                  4.25579600    0.15166400   -0.24467400
 C                  3.65512200   -0.20824700   -1.46397500
 C                  2.33521900    0.13603100   -1.71637000
 N                  1.57073400    0.80896800   -0.83187900
 H                  1.50935700    1.70995200    1.03502500
 H                  3.84981300    1.19339800    1.61793600
 H                  4.20343600   -0.77132300   -2.21162400
 H                  1.85827500   -0.12778400   -2.65474100
 C                  5.66393800   -0.19311800    0.06348600
 C                  6.63171300   -0.24077000   -0.95594900
 C                  6.06107000   -0.47960200    1.38202700
 C                  7.95679000   -0.56225000   -0.66413900
 H                  6.35199000    0.00067900   -1.97730100
 C                  7.38540400   -0.80712700    1.67054300
 H                  5.32563700   -0.47176300    2.18148100
 C                  8.33821000   -0.84823200    0.64929200
 H                  8.69275900   -0.58380600   -1.46333100
 H                  7.67150000   -1.03582100    2.69359600
 H                  9.37057400   -1.10094100    0.87539700
 Ni                -0.36179700    1.22727800   -1.29578700
 C                 -2.59998100   -1.85437600    2.65239600
 N                 -2.43546200   -2.14699100    3.76370900
 C                 -2.97197200    2.14933400   -0.23676300
 C                 -4.19266300    2.73010000   -0.63399000
 C                 -2.34243400    2.67199400    0.91132000
 C                 -4.77689600    3.76213600    0.09951600
 H                 -4.68789000    2.35767600   -1.52770000
 C                 -2.92485600    3.70678500    1.64389100
 H                 -1.37548000    2.28635000    1.22174600
 C                 -4.14805000    4.25310500    1.24669800
 H                 -5.72288400    4.18571000   -0.22818300
 H                 -2.41562000    4.09251700    2.52343400
 H                 -4.59975400    5.05952600    1.81806800
 
55   
IN18a  SCF Done:  E(UM06) =  -1398.06418602
 O                 -4.74470100   -2.36786100    0.54652900
 C                 -5.09410900   -1.28359200    0.13336800
 C                 -4.50935000    0.06145300    0.61449200
 O                 -6.03796600   -1.07952200   -0.78929400
 H                 -4.40273000    0.71169000   -0.26170500
 C                 -6.71065200   -2.26527500   -1.30661600
 H                 -5.95860100   -2.91266200   -1.76748600
 H                 -7.15768100   -2.80223600   -0.46498800
 C                 -7.75103100   -1.80112300   -2.30356700
 H                 -8.27362000   -2.67345000   -2.71162700
 H                 -8.49075000   -1.14903400   -1.82704900
 H                 -7.28809500   -1.25810500   -3.13455900
 C                 -3.13152200   -0.10319300    1.31986300
 H                 -2.87155600    0.85666600    1.76417600
 H                 -3.24608900   -0.82162400    2.13555900
 C                 -2.07490500   -0.58858300    0.35008900
 C                 -1.30654600    0.18904800   -0.53813600
 H                 -0.96794200   -0.33158300   -1.43677800
 H                 -0.35354700   -0.52215200    2.51602300
 H                 -2.23468900   -1.61897500    0.02683300
 C                  2.62280900    0.44263900    0.90929200
 C                  3.99180400    0.50103400    0.69202700
 C                  4.66142900   -0.59431500    0.11874300
 C                  3.87306800   -1.71013400   -0.20886200
 C                  2.50661100   -1.68861200    0.03621100
 N                  1.87504700   -0.63271500    0.58791300
 H                  2.09249700    1.27880100    1.35325100
 H                  4.52769200    1.40714800    0.95331900
 H                  4.31716000   -2.60495400   -0.63134800
 H                  1.88755600   -2.54744400   -0.20595000
 C                  6.12377800   -0.57205600   -0.12378700
 C                  6.68096900   -1.24273300   -1.22754300
 C                  6.98481600    0.12199100    0.74546100
 C                  8.05637100   -1.21694100   -1.45569500
 H                  6.03347800   -1.76485700   -1.92618900
 C                  8.36059300    0.14098800    0.51891600
 H                  6.57971500    0.62741700    1.61735900
 C                  8.90144100   -0.52684700   -0.58279600
 H                  8.46725100   -1.73212300   -2.31974400
 H                  9.01085500    0.67368500    1.20753000
 H                  9.97336200   -0.50947900   -0.76003100
 Ni                -0.13220200   -0.65187900    0.93869600
 C                 -5.48604100    0.69923500    1.50569800
 N                 -6.24406800    1.20317200    2.22654300
 C                 -1.16930100    1.66013200   -0.63581400
 C                 -0.97087400    2.22565600   -1.91228200
 C                 -1.19304700    2.53487200    0.47085500
 C                 -0.83158600    3.60230400   -2.08290000
 H                 -0.93493300    1.57039400   -2.78001000
 C                 -1.05010100    3.91246800    0.29875400
 H                 -1.29387700    2.13664600    1.47478600
 C                 -0.87542000    4.45553800   -0.97677600
 H                 -0.68767800    4.00875900   -3.08092300
 H                 -1.06990200    4.56316700    1.16949400
 H                 -0.76698500    5.52905700   -1.10646000

55   
TS10a  SCF Done:  E(UM06) =  -1398.05687097
 O                 -4.65819100   -2.56548500    0.32568600
 C                 -4.98016800   -1.39997600    0.24189700
 C                 -4.27260600   -0.24559700    0.98237400
 O                 -5.99557600   -0.93257500   -0.48862800
 H                 -4.22734300    0.61071300    0.30018000
 C                 -6.78457100   -1.91923800   -1.21622500
 H                 -6.11893600   -2.45534500   -1.89923000
 H                 -7.18883000   -2.63627500   -0.49564000
 C                 -7.87735100   -1.17446600   -1.95320100
 H                 -8.48940300   -1.89165100   -2.51144000
 H                 -8.52802300   -0.63683400   -1.25528700
 H                 -7.45546900   -0.45577600   -2.66393000
 C                 -2.84343900   -0.62308000    1.44983900
 H                 -2.47071400    0.19126700    2.07193000
 H                 -2.90207500   -1.51538500    2.08004200
 C                 -1.92339300   -0.90027600    0.25707700
 C                 -1.59150600    0.08967000   -0.75603400
 H                 -1.65439600   -0.27418200   -1.78195500
 H                 -0.76546700   -1.46632400    1.14965100
 H                 -2.16717300   -1.86295800   -0.19171900
 C                  2.69563000    0.45712200    0.67898200
 C                  4.07723300    0.56183300    0.63347400
 C                  4.84271400   -0.44929900    0.02607800
 C                  4.13078600   -1.53518100   -0.51392800
 C                  2.74765700   -1.57012900   -0.43223600
 N                  2.02064700   -0.59118800    0.15398700
 H                  2.09320600    1.23196500    1.14070100
 H                  4.54954800    1.44232900    1.05517900
 H                  4.64848000   -2.36824700   -0.97657400
 H                  2.18696000   -2.40729500   -0.83383900
 C                  6.32067600   -0.37629200   -0.03770600
 C                  7.02329900   -0.94171100   -1.11744900
 C                  7.05294400    0.26014000    0.98094700
 C                  8.41440400   -0.86997900   -1.17673400
 H                  6.47794800   -1.41638600   -1.92788000
 C                  8.44444200    0.32512900    0.92270900
 H                  6.53360500    0.68388200    1.83545300
 C                  9.13036500   -0.23823400   -0.15648500
 H                  8.93883300   -1.30366500   -2.02385500
 H                  8.99331000    0.81180400    1.72432500
 H                 10.21470400   -0.18515500   -0.20226000
 Ni                 0.07735400   -0.64257000    0.13860200
 C                 -5.10689700    0.15571700    2.12126200
 N                 -5.75381400    0.46724000    3.03380100
 C                 -1.65882300    1.55291100   -0.64532300
 C                 -1.90055800    2.31849400   -1.81319400
 C                 -1.46723200    2.27978700    0.55669600
 C                 -1.96023400    3.70941600   -1.78288900
 H                 -2.04790200    1.79765500   -2.75752900
 C                 -1.53305300    3.67349000    0.58469800
 H                 -1.24141000    1.74998400    1.47736100
 C                 -1.78292700    4.40355000   -0.58065300
 H                 -2.15172300    4.25601200   -2.70384500
 H                 -1.38137200    4.19245000    1.52882100
 H                 -1.83430000    5.48870800   -0.55433700
 
55   
IN19a  SCF Done:  E(UM06) =  -1398.08624722
 O                 -5.06988000   -2.82273000    1.26774000
 C                 -4.67514400   -2.14499400    0.34261700
 C                 -4.94607700   -0.63811100    0.20854700
 O                 -3.92964400   -2.59266300   -0.67393500
 H                 -4.57705900   -0.29222500   -0.76110200
 C                 -3.57237200   -4.00498600   -0.64004400
 H                 -3.02616500   -4.20088700    0.28745800
 H                 -4.49516000   -4.59238200   -0.62547500
 C                 -2.73400900   -4.29459400   -1.86710500
 H                 -2.45349700   -5.35383400   -1.87079900
 H                 -3.29247700   -4.08407000   -2.78549000
 H                 -1.81637000   -3.69602000   -1.87003800
 C                 -4.24020600    0.14829800    1.35147900
 H                 -4.53660800    1.19835300    1.26080000
 H                 -4.63208600   -0.22205200    2.30585200
 C                 -2.69943700    0.02686800    1.32728300
 C                 -1.98956100    0.59058300    0.07792900
 H                 -2.32151600    0.02068500   -0.80340800
 H                 -2.33609700    0.51840600    2.23868500
 H                 -2.42713100   -1.03050600    1.44994600
 C                  2.72180800    1.12203100   -0.24545600
 C                  4.10479900    1.01960800   -0.27101600
 C                  4.72930900   -0.18878500    0.08306000
 C                  3.88061600   -1.24785700    0.44930400
 C                  2.50493700   -1.06889800    0.44866300
 N                  1.91468000    0.09753000    0.10806900
 H                  2.22821500    2.04819800   -0.52113400
 H                  4.68708500    1.87769500   -0.58824700
 H                  4.28340200   -2.20644700    0.75786200
 H                  1.84000600   -1.87692200    0.73572100
 C                  6.20398800   -0.33680200    0.07090700
 C                  6.79987000   -1.57298300   -0.23783700
 C                  7.03890000    0.75595100    0.36725600
 C                  8.18727900   -1.71050300   -0.25269300
 H                  6.17618700   -2.42468200   -0.49297000
 C                  8.42602500    0.61456900    0.35798400
 H                  6.60222700    1.71455000    0.63186600
 C                  9.00547900   -0.61811100    0.04651700
 H                  8.62933000   -2.67088400   -0.50370200
 H                  9.05421700    1.46754000    0.59997200
 H                 10.08655900   -0.72686700    0.03718100
 Ni                -0.03947700    0.31482100    0.11243800
 C                 -6.39319400   -0.40442500    0.24657200
 N                 -7.53555300   -0.20087600    0.28333400
 C                 -2.22452500    2.04703800   -0.20308400
 C                 -2.34240800    2.51273700   -1.53310500
 C                 -2.31442100    3.02457100    0.81403100
 C                 -2.51583700    3.86395300   -1.83096200
 H                 -2.29237900    1.79004200   -2.34661500
 C                 -2.49498200    4.37744700    0.51857700
 H                 -2.23629100    2.72192600    1.85567500
 C                 -2.59426000    4.81285200   -0.80594500
 H                 -2.60067600    4.17669700   -2.86977600
 H                 -2.56022200    5.09649800    1.33278400
 H                 -2.73528400    5.86602700   -1.03446300
 
78   
IN20a  SCF Done:  E(UM06) =  -2593.38657924
 O                 -3.37056800    1.89903200    0.74466100
 C                 -3.21553200    3.01151400    0.29210900
 C                 -1.84954100    3.74043600    0.38456200
 O                 -4.25161100    3.64185400   -0.27728000
 H                 -1.75463800    4.47650200   -0.42026100
 C                 -4.15909800    4.98539200   -0.82889200
 H                 -3.76549600    5.66642600   -0.06790000
 H                 -3.47954600    4.97249000   -1.68753300
 C                 -5.55779600    5.39022900   -1.24795800
 H                 -5.52878000    6.39759900   -1.67759800
 H                 -5.95469400    4.70309400   -2.00244200
 H                 -6.23626500    5.39979600   -0.38859400
 C                 -0.65989700    2.74919700    0.29190000
 H                  0.24423600    3.29793100    0.56912200
 H                 -0.80363700    1.96205800    1.03923600
 C                 -0.51728200    2.13393500   -1.11294200
 C                  0.71370300    1.22792700   -1.33849500
 H                  0.43687800    0.47988400   -2.09440000
 H                 -1.42126500    1.54218000   -1.30502400
 H                 -0.53277800    2.96112100   -1.84523400
 C                 -1.13681400   -1.77275800   -0.98872600
 C                 -2.32137300   -2.47392700   -1.16706600
 C                 -3.27813700   -2.50936900   -0.13883600
 C                 -2.95476600   -1.81651700    1.03893500
 C                 -1.74610700   -1.14013300    1.13724000
 N                 -0.83555800   -1.10758600    0.14514300
 H                 -0.39728000   -1.72954900   -1.78069300
 H                 -2.50334000   -2.96631500   -2.11643500
 H                 -3.63005600   -1.81207700    1.88786500
 H                 -1.49014500   -0.60587100    2.04570400
 C                 -4.56262300   -3.23342700   -0.29244100
 C                 -5.73435100   -2.75299800    0.31942400
 C                 -4.63786800   -4.41188000   -1.05641900
 C                 -6.94436600   -3.42971500    0.16888000
 H                 -5.70460200   -1.83097500    0.89285600
 C                 -5.84770900   -5.09028900   -1.20066800
 H                 -3.74123100   -4.81351900   -1.51972500
 C                 -7.00556700   -4.60119300   -0.59020900
 H                 -7.84137200   -3.03712400    0.64015400
 H                 -5.88419000   -6.00460500   -1.78685500
 H                 -7.94856400   -5.12866000   -0.70589500
 Ni                 0.98908100   -0.09662000    0.26551700
 C                 -1.82113700    4.48099200    1.65120600
 N                 -1.78890700    5.05441400    2.66083500
 C                  1.94094500    1.91539800   -1.82762300
 C                  2.85218800    1.22926100   -2.66928100
 C                  2.27633500    3.25577700   -1.52137500
 C                  4.02123200    1.82065300   -3.14079800
 H                  2.62303700    0.20630300   -2.95988900
 C                  3.44771700    3.85325200   -1.99706400
 H                  1.61185100    3.85185200   -0.90291300
 C                  4.33678000    3.14348800   -2.80632800
 H                  4.68740400    1.24801600   -3.78311400
 H                  3.66056100    4.88780900   -1.73352400
 H                  5.24697400    3.60895500   -3.17557200
 C                  2.54989300    2.08918300    2.71224600
 C                  3.38071100    1.34195100    1.65287700
 C                  2.73423400    0.03077400    1.27331300
 C                  1.81268100   -0.67546400    2.07009600
 C                  1.15062300    0.05356800    3.23963100
 C                  2.06478200    1.14602300    3.81953400
 H                  1.68271100    2.56635800    2.23762400
 H                  3.54321300    1.96838200    0.76943100
 H                  1.87786600   -1.75703500    2.13238400
 H                  0.20282800    0.52538600    2.93771200
 H                  2.93030400    0.67848900    4.30992900
 O                  3.80039800   -0.79234500    0.61418000
 S                  3.48773600   -1.81918700   -0.55767300
 O                  2.05561000   -1.78526200   -0.89943700
 O                  4.51036100   -1.72826600   -1.58564900
 C                  3.78717600   -3.45750300    0.29943700
 F                  4.97532000   -3.43623500    0.89463300
 F                  3.75969600   -4.41045400   -0.62952200
 F                  2.83494100   -3.69267700    1.20242700
 H                  0.88697000   -0.68125000    4.00884200
 H                  1.52467200    1.71139000    4.58911900
 H                  3.16258900    2.89679400    3.12947900
 H                  4.37165600    1.11425500    2.07336000

78   
IN21a  SCF Done:  E(UM06) =  -2593.38285610
 O                 -1.22233500    2.45741700   -1.70846500
 C                 -1.44798500    3.47285500   -1.08663400
 C                 -0.31630000    4.47005900   -0.72671200
 O                 -2.71767900    3.76049100   -0.76717100
 H                 -0.50867200    5.35386400   -1.35311500
 C                 -3.18476600    5.03986000   -0.25085400
 H                 -3.04158200    5.05200700    0.83223200
 H                 -2.60820100    5.85549200   -0.69668600
 C                 -4.65253200    5.15394500   -0.61326800
 H                 -5.04916000    6.09634600   -0.21912900
 H                 -4.79151100    5.14529900   -1.69944600
 H                 -5.22730100    4.32958500   -0.17843000
 C                  1.10192800    3.93432100   -1.09193900
 H                  0.96156800    3.28299600   -1.95747300
 H                  1.68743300    4.79865900   -1.42451300
 C                  1.89455800    3.22523100    0.02080400
 C                  1.27218700    1.95029800    0.63468700
 H                  2.88563800    3.01885400   -0.40378500
 H                  2.07816800    3.97265300    0.81208900
 C                 -1.01212200   -1.00770200    0.98955800
 C                 -2.30643200   -1.47321800    1.18151300
 C                 -3.19465300   -1.54896400    0.09559800
 C                 -2.69530400   -1.13217900   -1.14922600
 C                 -1.38752200   -0.67654100   -1.25483500
 N                 -0.54085600   -0.61145600   -0.20923300
 H                 -0.31644400   -0.95156600    1.81863400
 H                 -2.60566200   -1.79723700    2.17275800
 H                 -3.32335200   -1.13625500   -2.03386300
 H                 -0.99891700   -0.34167400   -2.20983300
 C                 -4.58337700   -2.04366900    0.25487400
 C                 -5.21612200   -2.75448600   -0.78063400
 C                 -5.29757900   -1.81316200    1.44437300
 C                 -6.52060300   -3.22361800   -0.62944800
 H                 -4.67559700   -2.96272600   -1.69950700
 C                 -6.60392500   -2.27849100    1.59189600
 H                 -4.83886000   -1.24475600    2.24823400
 C                 -7.21993600   -2.98663000    0.55681400
 H                 -6.98892400   -3.77939700   -1.43735000
 H                 -7.14291600   -2.08183300    2.51482100
 H                 -8.23718400   -3.35054300    0.67348000
 Ni                 1.38924100    0.17419400   -0.45594200
 C                 -0.38218500    4.93256600    0.66346300
 N                 -0.40802300    5.31070300    1.76110600
 C                  1.62785300   -0.33932300   -4.03624100
 C                  1.79214900   -1.52751000   -3.07165400
 C                  2.38535900   -1.07690400   -1.75733000
 C                  3.08919900    0.13571600   -1.56431400
 C                  3.18308400    1.15229700   -2.70982500
 C                  2.90562900    0.50602800   -4.07757800
 H                  0.78266900    0.29084800   -3.72401600
 H                  0.83682400   -2.04614300   -2.92439500
 H                  3.93071000    0.11654500   -0.87335700
 H                  2.48459800    1.98309900   -2.56736700
 H                  3.75093900   -0.13575500   -4.36391400
 O                  3.01722600   -2.25882000   -1.09571200
 S                  2.71059800   -2.59598900    0.42794200
 O                  3.87280800   -3.24802000    1.00728300
 O                  2.08809800   -1.43890600    1.08759700
 C                  1.39067900   -3.91445000    0.25916800
 F                  0.45103700   -3.51319000   -0.59706100
 F                  0.84516400   -4.12593500    1.45523000
 F                  1.94810000   -5.03558200   -0.18905800
 H                  4.18557500    1.59686900   -2.69798100
 H                  2.82399700    1.28770900   -4.84290900
 H                  1.38128500   -0.72480000   -5.03258300
 H                  2.47755200   -2.25779100   -3.52812000
 C                  1.82461800    1.65528100    1.98974100
 C                  3.20513100    1.74863300    2.28369400
 C                  0.98321100    1.27053100    3.05919700
 C                  3.71062800    1.44874200    3.54952700
 H                  3.89620500    2.05503400    1.50173800
 C                  1.48579200    0.96569700    4.32418500
 H                 -0.09081400    1.22454300    2.88857400
 C                  2.85781400    1.04833700    4.58283200
 H                  4.78067400    1.53189000    3.73081600
 H                  0.79946700    0.67748700    5.11837100
 H                  3.25180000    0.81759300    5.56936700
 H                  0.18933500    2.10052300    0.74398700

78   
TS11a  SCF Done:  E(UM06) =  -2593.37281712
 O                  1.17719600    2.12703700   -1.12000400
 C                  1.07835300    3.22865600   -0.60337200
 C                  2.14563700    3.75905300    0.37846800
 O                  0.05985000    4.00224600   -0.96741900
 H                  2.57381600    4.64918500   -0.10521600
 C                 -0.11890800    5.39411000   -0.55677200
 H                 -0.49426500    5.40482900    0.46900300
 H                  0.84309400    5.91231500   -0.59652900
 C                 -1.11335500    6.01292000   -1.51701000
 H                 -1.28671100    7.05532700   -1.22789100
 H                 -0.73314600    5.99610500   -2.54365200
 H                 -2.07074900    5.48288200   -1.48476000
 C                  3.29688200    2.74093100    0.59469200
 H                  3.48773700    2.29808900   -0.38394800
 H                  4.18491800    3.32261100    0.86660600
 C                  3.08893800    1.65260400    1.65963800
 C                  1.79592700    0.80528800    1.60682600
 H                  3.97189800    1.00418800    1.59766900
 H                  3.16082800    2.14257000    2.64689400
 C                 -1.43250500   -0.47952900    0.88920300
 C                 -2.81703600   -0.41768200    0.98067200
 C                 -3.56248500    0.19967400   -0.03675000
 C                 -2.83062600    0.72979800   -1.11232300
 C                 -1.44535400    0.63209000   -1.12593800
 N                 -0.74038900    0.03975400   -0.14281100
 H                 -0.84842300   -0.96770900    1.65941400
 H                 -3.30673400   -0.87608500    1.83315900
 H                 -3.32840000    1.23934800   -1.93051000
 H                 -0.86778600    1.05688600   -1.93767700
 C                 -5.04173900    0.28644800    0.02124800
 C                 -5.81246500    0.23611200   -1.15412300
 C                 -5.70528600    0.42154700    1.25397300
 C                 -7.20354800    0.31634900   -1.09742700
 H                 -5.32293300    0.10733800   -2.11520400
 C                 -7.09614200    0.50710700    1.30822700
 H                 -5.12910500    0.48504200    2.17255400
 C                 -7.85055900    0.45367100    0.13336600
 H                 -7.78249400    0.26547500   -2.01565500
 H                 -7.59017100    0.62115500    2.26937800
 H                 -8.93444800    0.51797200    0.17670000
 Ni                 1.34215100   -0.09950700   -0.20649400
 C                  1.56515400    4.21777800    1.64570300
 N                  1.13153200    4.57727900    2.66090500
 C                  2.69771200    0.60922200   -3.80707100
 C                  1.61531800   -0.41077500   -3.37422200
 C                  1.87069700   -0.85750300   -1.96993700
 C                  3.08880600   -0.81108400   -1.32381000
 C                  4.28247800   -0.08444700   -1.94589700
 C                  4.10123500    0.09973700   -3.46218600
 H                  2.51519400    1.56997000   -3.31126700
 H                  0.61150000    0.01339200   -3.49045200
 H                  3.31338100   -1.51446400   -0.52687400
 H                  4.43633300    0.89089400   -1.46970000
 H                  4.26791400   -0.86169000   -3.96724200
 O                  1.21614900   -2.68053500   -2.04143100
 S                  0.96074200   -3.29794000   -0.67500000
 O                  1.65881300   -4.56385100   -0.43902600
 O                  1.04557700   -2.27762800    0.40796500
 C                 -0.84450500   -3.75188600   -0.78452900
 F                 -1.55855400   -2.73146500   -1.27338000
 F                 -1.30747300   -4.06315400    0.43046700
 F                 -0.99589700   -4.80568200   -1.59276900
 H                  5.18901300   -0.66735200   -1.73968100
 H                  4.86160900    0.79380700   -3.84120800
 H                  2.59984900    0.77867700   -4.88619900
 H                  1.67368100   -1.28706200   -4.03111800
 C                  1.75724300   -0.15418200    2.75736000
 C                  2.79781200   -1.07816500    3.00382700
 C                  0.68270000   -0.16255200    3.67326700
 C                  2.75935100   -1.95982800    4.08285100
 H                  3.64834500   -1.11439200    2.32676900
 C                  0.63344900   -1.05205300    4.75002300
 H                 -0.12460600    0.55562300    3.54206800
 C                  1.67291700   -1.95944900    4.96521800
 H                  3.58106800   -2.65697000    4.23412600
 H                 -0.21469300   -1.02317700    5.43127400
 H                  1.64229000   -2.64901000    5.80502800
 H                  0.94215900    1.48903200    1.73063800

78   
IN22a  SCF Done:  E(UM06) =  -2593.41259913  
 O                 -1.02273100    1.81659900    0.04004200
 C                 -1.53903400    2.82411300    0.50478800
 C                 -2.65053800    2.77128800    1.57206000
 O                 -1.08539100    3.99276500    0.08194900
 H                 -2.33134600    3.41712200    2.40161500
 C                 -1.54238400    5.29305000    0.57994900
 H                 -2.59073000    5.42432000    0.30258200
 H                 -1.44530700    5.30834100    1.66927700
 C                 -0.66373900    6.34132100   -0.06818700
 H                 -0.97959900    7.33148600    0.27812700
 H                  0.38714700    6.19761900    0.20280500
 H                 -0.75651700    6.31036100   -1.15831700
 C                 -2.90898900    1.34610000    2.11791300
 H                 -3.68497600    1.44694900    2.88300600
 H                 -3.32434600    0.73142800    1.31931700
 C                 -1.64150500    0.68001300    2.70531500
 C                 -1.21146900   -0.65102600    2.07623900
 H                 -0.15752800   -0.81471200    2.31012400
 H                 -0.79549300    1.37313000    2.63989300
 H                 -1.79859700    0.51460500    3.78078700
 C                  1.92064000    1.02071800    0.53201500
 C                  3.28364300    1.10923700    0.78689700
 C                  4.03561800   -0.05555600    1.00715000
 C                  3.33603800   -1.27356600    0.95453000
 C                  1.97101400   -1.27358200    0.70554400
 N                  1.25836300   -0.14910400    0.50130300
 H                  1.33388400    1.90716300    0.32697700
 H                  3.75664400    2.08533700    0.77896500
 H                  3.83994200   -2.21776700    1.13029800
 H                  1.41780600   -2.20817600    0.67676400
 C                  5.49211600   -0.00370800    1.27956800
 C                  6.34457800   -1.02823700    0.83096300
 C                  6.05115900    1.07220900    1.99203300
 C                  7.71468300   -0.97607400    1.08552500
 H                  5.93882400   -1.85572600    0.25630200
 C                  7.42049600    1.11911700    2.25146600
 H                  5.40857400    1.86401100    2.36602800
 C                  8.25744200    0.09610100    1.79830600
 H                  8.35924900   -1.77136200    0.72103400
 H                  7.83296700    1.95364500    2.81208700
 H                  9.32481100    0.13465500    1.99835800
 Ni                -0.80722800   -0.35122500    0.06688800
 C                 -3.89766400    3.33636600    1.03937600
 N                 -4.90197700    3.74979600    0.62972400
 C                 -1.95161300   -1.87463600    2.48870100
 C                 -1.28675000   -3.11856700    2.45366400
 C                 -3.27980900   -1.86541400    2.95926800
 C                 -1.91588800   -4.29638000    2.85595400
 H                 -0.25517600   -3.15481400    2.10869000
 C                 -3.90980900   -3.04126200    3.36866500
 H                 -3.83200800   -0.93270000    3.00957900
 C                 -3.23498400   -4.26415700    3.31669500
 H                 -1.37319200   -5.23770100    2.81799700
 H                 -4.93404200   -3.00106000    3.73138000
 H                 -3.72864100   -5.17811400    3.63605800
 C                 -4.21333800   -0.40934600   -2.45892200
 C                 -3.25088300    0.22204100   -1.43282100
 C                 -2.60941800   -0.82597700   -0.53891400
 C                 -3.08860800   -2.06979900   -0.44191300
 C                 -4.32259800   -2.57066400   -1.17370700
 C                 -5.14000400   -1.42841900   -1.79019600
 H                 -3.62468500   -0.90984700   -3.24002100
 H                 -2.48149700    0.78948100   -1.96529300
 H                 -2.59577200   -2.80886200    0.18794600
 H                 -4.01013900   -3.27658400   -1.95997500
 H                 -5.71908000   -0.92537700   -1.00207300
 O                 -0.25802000   -0.61990300   -1.94201900
 S                  0.53652800    0.04207500   -3.04212600
 O                 -0.26687000    0.32617300   -4.24245100
 O                  1.46813000    1.09112100   -2.59630100
 C                  1.63633400   -1.37150700   -3.54115400
 F                  2.39848100   -1.76887600   -2.50653800
 F                  2.45041100   -1.00309400   -4.54223500
 F                  0.91015800   -2.42249200   -3.95164400
 H                 -4.94147700   -3.15667300   -0.47910300
 H                 -5.86559800   -1.82793200   -2.51029700
 H                 -4.79157900    0.38301700   -2.95204400
 H                 -3.80012800    0.95433900   -0.82151700

78
IN23a   SCF Done:  E(UM06) =  -2593.42357287
 O                  3.57569100   -1.58276800    0.75812100
 C                  3.91236500   -2.48933400    0.02726000
 C                  2.91618100   -3.59249000   -0.41627000
 O                  5.17947600   -2.55223700   -0.39631600
 H                  3.10289800   -3.85030000   -1.46602200
 C                  5.67627800   -3.58214700   -1.29938000
 H                  5.49522700   -4.56855300   -0.86275500
 H                  5.14384800   -3.50592200   -2.25275100
 C                  7.15958700   -3.33275400   -1.48074900
 H                  7.57057700   -4.08518700   -2.16271900
 H                  7.34137200   -2.34131300   -1.90844700
 H                  7.68802600   -3.40676900   -0.52474500
 C                  1.44173400   -3.15042600   -0.25280600
 H                  0.81484500   -4.03688100   -0.40335600
 H                  1.28154800   -2.80794100    0.77065600
 C                  1.03765100   -2.06965800   -1.26313600
 C                 -0.45388500   -1.74070100   -1.23417500
 H                  1.64929700   -1.17372500   -1.12348200
 H                  1.27107500   -2.44004100   -2.27482300
 C                  1.47749800    0.98437900    0.58435300
 C                  2.37814000    2.03104400    0.73091900
 C                  1.99340500    3.34212400    0.40545200
 C                  0.68182500    3.50843800   -0.07042600
 C                 -0.16139100    2.41159700   -0.18413500
 N                  0.21808400    1.15789900    0.13795900
 H                  1.77498900   -0.02674300    0.83447500
 H                  3.36660200    1.81732600    1.12239000
 H                  0.31338400    4.48396200   -0.36905400
 H                 -1.17585900    2.53067800   -0.54834800
 C                  2.92160800    4.48763700    0.55919300
 C                  2.43859000    5.76149100    0.90884700
 C                  4.30491400    4.32306400    0.36432900
 C                  3.31355200    6.83643000    1.06208900
 H                  1.37762800    5.90666400    1.09009200
 C                  5.17713300    5.40094700    0.51159900
 H                  4.69814200    3.35353900    0.07245200
 C                  4.68526700    6.66086300    0.86254500
 H                  2.92302100    7.81047200    1.34399900
 H                  6.24163100    5.25680400    0.34757800
 H                  5.36622500    7.49940300    0.98054300
 Ni                -1.20192500   -0.38068100    0.01928800
 C                  3.17721500   -4.80165300    0.37569400
 N                  3.36902900   -5.75429900    1.01124200
 C                 -2.13098400   -3.65864300    2.68447300
 C                 -2.27786800   -2.66874800    1.51007800
 C                 -1.16129500   -1.64557500    1.48931400
 C                 -0.34592900   -1.43530900    2.52835000
 C                 -0.47092800   -2.16486200    3.85639500
 C                 -1.80100000   -2.91854300    3.98434200
 H                 -1.32555500   -4.37130300    2.45741300
 H                 -2.31148600   -3.22854200    0.56597300
 H                  0.45560700   -0.70125700    2.47238600
 H                  0.37352500   -2.86551600    3.95957100
 H                 -2.60545600   -2.20226700    4.20337500
 H                 -0.35932400   -1.44259900    4.67654100
 H                 -1.75860500   -3.61844600    4.82829400
 H                 -3.05491100   -4.24149200    2.78842300
 H                 -3.24383500   -2.14710600    1.58184400
 C                 -0.99855500   -0.96449500   -2.38006500
 C                 -2.29128100   -1.25941400   -2.87499500
 C                 -0.27129800    0.07187300   -3.01080600
 C                 -2.82729900   -0.55976500   -3.95245300
 H                 -2.86029900   -2.06331400   -2.41496300
 C                 -0.81163900    0.77068200   -4.08856000
 H                  0.72480600    0.32015200   -2.65816500
 C                 -2.08990600    0.45981800   -4.56275500
 H                 -3.81814300   -0.81175900   -4.32038700
 H                 -0.23279700    1.55880300   -4.56275900
 H                 -2.50722100    1.00640900   -5.40392000
 H                 -1.04829400   -2.64178300   -1.06720800
 O                 -3.59967100    2.12227300   -1.01149200
 S                 -3.83582900    1.57941000    0.33908400
 O                 -2.66382000    0.79695900    0.89323500
 O                 -4.44196700    2.47359700    1.33429600
 C                 -5.09725000    0.23464500    0.09376400
 F                 -6.21626900    0.73380200   -0.44509500
 F                 -5.40494700   -0.34564900    1.26268100
 F                 -4.61960600   -0.71791100   -0.73029700

78   
TS12a  SCF Done:  E(UM06) =  -2593.42184634 
 O                  3.82688100   -1.54175300    1.09239400
 C                  4.26842700   -2.08138300    0.10192200
 C                  3.55209600   -3.28913100   -0.55941600
 O                  5.41321000   -1.63948900   -0.43385000
 H                  3.63762700   -3.21021200   -1.64966100
 C                  6.00329300   -2.19951800   -1.64242200
 H                  6.15295000   -3.27538200   -1.51205700
 H                  5.32221900   -2.02920900   -2.48300100
 C                  7.32409900   -1.48992100   -1.85977400
 H                  7.79679400   -1.87837200   -2.76854200
 H                  7.17445500   -0.41198700   -1.98057400
 H                  8.00242200   -1.65956300   -1.01734100
 C                  2.05438400   -3.36887200   -0.17714500
 H                  1.66351400   -4.30971300   -0.58110700
 H                  1.96426700   -3.41287800    0.91019400
 C                  1.24521800   -2.19559400   -0.74932000
 C                 -0.26189800   -2.33366400   -0.48077300
 H                  1.63378300   -1.25052100   -0.35890300
 H                  1.40779700   -2.17113600   -1.83433200
 C                  0.63461100    1.56007200    1.24472500
 C                  1.34731300    2.74951800    1.31242400
 C                  1.50148600    3.54247400    0.16353100
 C                  0.89745900    3.06421200   -1.01094100
 C                  0.19921800    1.86444800   -0.99400500
 N                  0.06831900    1.10214400    0.11050400
 H                  0.49921500    0.94573800    2.12748600
 H                  1.75654600    3.06245200    2.26706000
 H                  0.97912700    3.61015600   -1.94471600
 H                 -0.28039500    1.49586600   -1.89276900
 C                  2.25738800    4.81750900    0.19115500
 C                  1.86473000    5.90408400   -0.61082900
 C                  3.38265800    4.96606400    1.02157500
 C                  2.57486600    7.10387700   -0.57953500
 H                  0.98329500    5.82049000   -1.23991600
 C                  4.09535200    6.16448300    1.04600900
 H                  3.71696700    4.13215000    1.63199200
 C                  3.69336000    7.23807000    0.24714800
 H                  2.24954200    7.93671300   -1.19709200
 H                  4.96811500    6.25731400    1.68670500
 H                  4.24729900    8.17265500    0.26916700
 Ni                -1.20035600   -0.54100500    0.16024000
 C                  4.24999600   -4.51865700   -0.16215400
 N                  4.78982400   -5.49381300    0.16328300
 C                 -1.60583500   -3.40989100    3.28142100
 C                 -1.90641900   -2.60926700    2.00005000
 C                 -0.67493800   -1.87618100    1.48831700
 C                  0.41785000   -1.69533700    2.24970100
 C                  0.51049200   -2.10756500    3.70475500
 C                 -0.83914300   -2.54676900    4.28828600
 H                 -1.00537100   -4.29494100    3.02608000
 H                 -2.29880100   -3.28165100    1.22761700
 H                  1.31863300   -1.25667500    1.82734500
 H                  1.24286500   -2.92754700    3.78857100
 H                 -1.44120300   -1.65923700    4.52907900
 H                  0.93273200   -1.28073700    4.29277200
 H                 -0.68268300   -3.09011900    5.22821600
 H                 -2.54628200   -3.77340800    3.71346500
 H                 -2.70807200   -1.88487700    2.20050800
 C                 -1.18542300   -2.04081300   -1.64135900
 C                 -2.42206100   -2.72147200   -1.73599300
 C                 -0.85771300   -1.13834000   -2.67870900
 C                 -3.28783300   -2.50255900   -2.80502700
 H                 -2.68834600   -3.44595300   -0.97104900
 C                 -1.72600800   -0.92720400   -3.75170100
 H                  0.09420200   -0.61758600   -2.66098100
 C                 -2.94539000   -1.60307600   -3.81946900
 H                 -4.22688700   -3.04748700   -2.85395100
 H                 -1.44250900   -0.23387100   -4.53933500
 H                 -3.61802500   -1.43852400   -4.65657400
 H                 -0.49760300   -3.33667000   -0.12831300
 O                 -3.26199500    1.86111900   -1.20949400
 S                 -3.69838200    1.51842500    0.15482200
 O                 -2.82294300    0.49055800    0.84331100
 O                 -4.08579400    2.62465600    1.04240800
 C                 -5.26029900    0.53924600   -0.08509800
 F                 -6.18581000    1.28094400   -0.71049700
 F                 -5.75829800    0.14282600    1.09524100
 F                 -5.02188800   -0.55422200   -0.82904100

78    
IN24a   SCF Done:  E(UM06) =  -2593.48991594 
 O                  2.43066600   -2.34727700    1.28669600
 C                  2.84293400   -2.91236100    0.29700600
 C                  2.03295000   -4.04531500   -0.38841600
 O                  4.03120900   -2.56685800   -0.21076100
 H                  2.13797300   -3.96219800   -1.47680600
 C                  4.59824500   -3.16590700   -1.41212800
 H                  4.64878500   -4.25170400   -1.29054400
 H                  3.95633700   -2.92689600   -2.26651900
 C                  5.98225600   -2.57529000   -1.58884700
 H                  6.43998400   -2.99414100   -2.49176300
 H                  5.93311300   -1.48694000   -1.69777100
 H                  6.62181300   -2.81544800   -0.73332400
 C                  0.53153800   -3.98321900   -0.01985300
 H                  0.06354200   -4.91247600   -0.36322700
 H                  0.43923300   -3.95404600    1.06842300
 C                 -0.17773700   -2.79199200   -0.68303800
 C                 -1.68091300   -2.69507900   -0.30431000
 H                  0.33505500   -1.85468600   -0.44382000
 H                 -0.10355800   -2.91902900   -1.76966600
 C                  1.05668600    1.38625100    1.66537600
 C                  2.29777700    1.98902800    1.51784800
 C                  2.86468300    2.12473100    0.23975100
 C                  2.11105300    1.62560100   -0.83552100
 C                  0.87596600    1.03582800   -0.60301100
 N                  0.34123900    0.90878900    0.62710900
 H                  0.60665000    1.28505900    2.64772700
 H                  2.80438300    2.37045700    2.39775400
 H                  2.48672100    1.67528900   -1.85195000
 H                  0.29023300    0.64397100   -1.42753100
 C                  4.18758500    2.76199300    0.03669400
 C                  4.45261500    3.51268800   -1.12259800
 C                  5.20383000    2.63044300    0.99996900
 C                  5.69487200    4.11822100   -1.30924200
 H                  3.67392400    3.64634900   -1.86795200
 C                  6.44740500    3.23169200    0.80845900
 H                  5.02899600    2.03447400    1.89102100
 C                  6.69701400    3.97912100   -0.34540200
 H                  5.87767700    4.70462300   -2.20567300
 H                  7.22349200    3.11146200    1.55953700
 H                  7.66515800    4.45029800   -0.49222000
 Ni                -1.50230300    0.14601600    1.00243400
 C                  2.61201000   -5.33739400    0.00170500
 N                  3.05749400   -6.36136000    0.32006200
 C                 -3.69824500   -2.21280000    2.92459500
 C                 -3.48258100   -2.02372500    1.41495000
 C                 -1.99800700   -1.97580000    1.01911700
 C                 -1.04291800   -1.66692300    1.97299000
 C                 -1.35122700   -1.47187900    3.44785400
 C                 -2.83895600   -1.23994800    3.73795200
 H                 -3.43399900   -3.24374600    3.20155400
 H                 -3.95926500   -2.84504000    0.86593900
 H                  0.00727900   -1.83683400    1.74723900
 H                 -1.01389600   -2.38325900    3.96871300
 H                 -3.11408000   -0.20751100    3.47795100
 H                 -0.74140500   -0.65702600    3.85889300
 H                 -3.02975700   -1.35721000    4.81146900
 H                 -4.76110500   -2.08240900    3.16074000
 H                 -4.00361200   -1.11621800    1.07897800
 C                 -2.51674400   -2.19803200   -1.48529100
 C                 -3.31808900   -3.09666100   -2.20465400
 C                 -2.47789200   -0.86296400   -1.91306800
 C                 -4.05794000   -2.67621100   -3.31331400
 H                 -3.36496100   -4.13788100   -1.89240300
 C                 -3.21772400   -0.43445700   -3.01687200
 H                 -1.87159800   -0.14165800   -1.36880000
 C                 -4.01084200   -1.34222200   -3.72352500
 H                 -4.67415200   -3.39165800   -3.85213000
 H                 -3.18014500    0.60963200   -3.31396900
 H                 -4.58940200   -1.01147600   -4.58209000
 H                 -2.02099800   -3.72728400   -0.12450700
 O                 -1.44209400    3.72473300    0.98924800
 S                 -2.74844100    3.14072400    0.65006000
 O                 -2.83681700    1.64531700    0.88397200
 O                 -3.95385800    3.84858500    1.10107400
 C                 -2.82688600    3.22444800   -1.20709500
 F                 -2.75128600    4.49657300   -1.61926300
 F                 -3.97050900    2.69413200   -1.66277000
 F                 -1.80255400    2.54328600   -1.75940200

55
IN25a   SCF Done:  E(UM06) =  -1398.06849819
 O                  2.85470100   -2.14188100   -0.51937400
 C                  3.91494800   -1.55556000   -0.56422600
 C                  4.07764000   -0.02802500   -0.48767400
 O                  5.11152800   -2.13299300   -0.69339600
 C                  5.12612800   -3.58940700   -0.78293900
 H                  4.52740900   -3.88457400   -1.64952200
 C                  6.57043600   -4.02310100   -0.91306800
 H                  6.61261600   -5.11569100   -0.98335100
 H                  7.02985900   -3.60309100   -1.81420700
 H                  7.15675200   -3.71211800   -0.04179800
 C                  4.96380300    0.43335300    0.71667300
 H                  5.07797800    1.51980800    0.65079600
 C                  4.41293500    0.04167800    2.06013600
 C                  4.00658700    0.91336400    2.98578200
 H                  4.05127900    1.98839100    2.81920300
 H                  3.62287500    0.58409800    3.94846700
 H                  4.35808100   -1.02733400    2.27098300
 C                 -0.90647600   -0.51378200    0.64228200
 C                 -1.75758500   -1.60398000    0.77007300
 C                 -2.93387300   -1.66812300    0.00404700
 C                 -3.17450800   -0.59147200   -0.86575700
 C                 -2.27344400    0.46429600   -0.92804700
 N                 -1.14854100    0.51747500   -0.18931900
 H                  0.01272700   -0.45930800    1.21736600
 H                 -1.48595000   -2.40808600    1.44578900
 H                 -4.07146600   -0.55566200   -1.47513100
 H                 -2.45410800    1.31200900   -1.58159900
 C                 -3.87315600   -2.81139300    0.10854000
 C                 -4.59624100   -3.25221800   -1.01436900
 C                 -4.06315100   -3.47799000    1.33236300
 C                 -5.47905500   -4.32731800   -0.91653800
 H                 -4.44836000   -2.76711700   -1.97483700
 C                 -4.95009900   -4.54986500    1.42960900
 H                 -3.53425100   -3.13993900    2.21882200
 C                 -5.66059600   -4.97945500    0.30580300
 H                 -6.02143800   -4.65883700   -1.79795900
 H                 -5.09085400   -5.04539700    2.38650300
 H                 -6.35041100   -5.81566700    0.38195200
 Ni                 0.11167800    2.17323400   -0.29768400
 C                  2.76035700    0.60728700   -0.44755200
 N                  1.73856500    1.15331200   -0.39251900
 C                 -0.95686800    3.81590700   -0.20117300
 C                 -2.24899000    3.86627200    0.37926500
 C                 -0.47288900    5.06443600   -0.67114700
 C                 -2.99645600    5.04506900    0.48469500
 H                 -2.69655400    2.94853000    0.76312300
 C                 -1.20552100    6.25424200   -0.57660500
 H                  0.51433600    5.11807200   -1.13248300
 C                 -2.47634800    6.25061600    0.00482300
 H                 -3.98546000    5.02429600    0.94084800
 H                 -0.78495600    7.18430800   -0.95678900
 H                 -3.05173000    7.17083300    0.08197100
 H                  5.95013500   -0.01622100    0.55633400
 H                  4.65365100   -3.99376600    0.11680000
 H                  4.57538600    0.29640200   -1.41107700


78
IN26a   SCF Done:  E(UM06) =  -2593.36966897
 O                  3.41833300    2.03347700   -2.02195500
 C                  3.87106400    2.63887000   -1.07368000
 C                  3.11466100    2.91252600    0.23604600
 O                  5.08959000    3.17983200   -1.01424000
 C                  5.93459200    3.01836300   -2.19294600
 H                  5.41711400    3.46185500   -3.04848600
 C                  7.25249800    3.70479600   -1.90460500
 H                  7.91025500    3.60095900   -2.77465100
 H                  7.10747600    4.77264000   -1.70917700
 H                  7.75231600    3.25421300   -1.04050200
 C                  3.85950500    2.38271700    1.50531400
 H                  3.27793200    2.68050400    2.38309100
 C                  4.08152100    0.89511800    1.50288900
 C                  3.52589000    0.05433900    2.37828200
 H                  2.85781400    0.40427800    3.16348600
 H                  3.72154600   -1.01463100    2.34342600
 H                  4.74756200    0.50348400    0.73260100
 C                  0.03395700   -1.81776000    1.29458800
 C                  0.74843300   -3.00817200    1.23609600
 C                  1.48397000   -3.32905800    0.08356000
 C                  1.44661300   -2.39356300   -0.96359800
 C                  0.70727600   -1.22601500   -0.82195100
 N                  0.00268300   -0.92766600    0.28605700
 H                 -0.52970300   -1.55077300    2.18221900
 H                  0.74575300   -3.66705100    2.09816700
 H                  1.96830700   -2.57794600   -1.89684700
 H                  0.66856200   -0.49859700   -1.62607400
 C                  2.26054000   -4.58845000   -0.02182200
 C                  3.46819100   -4.63054500   -0.74136400
 C                  1.80603700   -5.76711900    0.59623700
 C                  4.19929900   -5.81435800   -0.83701900
 H                  3.84978100   -3.72692100   -1.20801000
 C                  2.53549400   -6.95142200    0.49465200
 H                  0.86432300   -5.76358100    1.13737300
 C                  3.73532300   -6.97942100   -0.22080600
 H                  5.13496700   -5.82485300   -1.38967700
 H                  2.16241600   -7.85438300    0.97044300
 H                  4.30423300   -7.90207200   -0.29777800
 Ni                -1.12090800    0.87779000    0.46567800
 C                  1.76063500    2.36022700    0.15241500
 N                  0.68729900    1.92826300    0.14455900
 C                 -1.27970200    1.20565200    2.45884400
 C                 -2.19564800    0.46975600    3.25178000
 C                 -0.53090500    2.17002800    3.17355000
 C                 -2.34566300    0.66408300    4.63147100
 H                 -2.82138000   -0.28648900    2.77809400
 C                 -0.66706800    2.38331600    4.55156100
 H                  0.19105700    2.78848700    2.63920500
 C                 -1.57818000    1.62619200    5.29304100
 H                 -3.06514300    0.06537500    5.18919900
 H                 -0.06218600    3.14222000    5.04718200
 H                 -1.68954400    1.78491000    6.36368000
 H                  4.81517700    2.91715700    1.54063600
 H                  6.05929900    1.94825100   -2.38169600
 H                  3.01956200    4.00198200    0.33471800
 C                 -1.56607500    3.26473000   -2.75643400
 C                 -1.21688400    1.77937400   -2.54402100
 C                 -1.99253600    1.19035300   -1.37470400
 C                 -2.60448400    1.98293700   -0.38268100
 C                 -2.50983800    3.50359100   -0.41829900
 C                 -1.49589700    4.04573500   -1.43847900
 H                 -2.58155400    3.34153700   -3.17074200
 H                 -1.45453200    1.20728600   -3.44732400
 H                 -3.50259700    1.60543500    0.09902100
 H                 -3.51103500    3.87509200   -0.69034500
 H                 -0.47947600    3.97986500   -1.03235000
 O                 -2.73493500   -0.00146200   -1.92700700
 S                 -3.37172200   -1.16370500   -1.05326700
 O                 -3.09586900   -2.44376500   -1.69167600
 O                 -3.14197700   -0.96642900    0.37814500
 C                 -5.18273200   -0.81707900   -1.34921500
 F                 -5.48932800    0.40947300   -0.92387800
 F                 -5.89628200   -1.71375300   -0.66725900
 F                 -5.45853900   -0.91884200   -2.64789400
 H                 -2.30093100    3.90241000    0.58176000
 H                 -1.69774900    5.10967500   -1.61498700
 H                 -0.88249300    3.69616100   -3.49831500
 H                 -0.13711800    1.67693800   -2.38544600

78
TS13a   SCF Done:  E(UM06) =  -2593.35747567
 O                  4.18154900    2.11908400   -1.86034800
 C                  4.40164300    2.59927100   -0.76836800
 C                  3.54816500    2.35127600    0.48503300
 O                  5.40587900    3.42766600   -0.47845200
 C                  6.30948900    3.76796400   -1.57332900
 H                  5.72444800    4.25277100   -2.36014800
 C                  7.37955500    4.67963500   -1.01244400
 H                  8.07354900    4.95455200   -1.81441000
 H                  6.94349700    5.59810100   -0.60530700
 H                  7.94897300    4.18009300   -0.22141900
 C                  4.36577000    1.79593100    1.69722000
 H                  3.67429300    1.66845600    2.53580100
 C                  5.08589100    0.50796400    1.40586600
 C                  4.81960400   -0.65335800    2.00810000
 H                  4.03930700   -0.74455300    2.76146300
 H                  5.37922500   -1.55570900    1.77294400
 H                  5.88070200    0.55505400    0.65986100
 C                 -2.67074500    0.68411000    0.71157300
 C                 -3.69556300    1.62087400    0.67172100
 C                 -3.55260200    2.78639100   -0.09896000
 C                 -2.34500900    2.92800500   -0.80327200
 C                 -1.37044400    1.94319200   -0.71155100
 N                 -1.51552500    0.83102500    0.03399100
 H                 -2.76740900   -0.22342500    1.29633500
 H                 -4.60757700    1.42569400    1.22577400
 H                 -2.14942300    3.80924500   -1.40505500
 H                 -0.43122100    2.04303200   -1.24525600
 C                 -4.61869300    3.81477100   -0.16548100
 C                 -4.84159400    4.54323400   -1.34772800
 C                 -5.42797000    4.08372600    0.95280900
 C                 -5.84608700    5.50861800   -1.40980400
 H                 -4.24452400    4.33486200   -2.23095500
 C                 -6.42714400    5.05462600    0.89073700
 H                 -5.25832200    3.54941800    1.88322000
 C                 -6.64102700    5.76942400   -0.29064400
 H                 -6.01126200    6.05342600   -2.33544500
 H                 -7.03544400    5.25621200    1.76834000
 H                 -7.42185800    6.52364700   -0.33896400
 Ni                -0.06209100   -0.68529400    0.11026200
 C                  2.43077000    1.46323200    0.15772900
 N                  1.53993300    0.74968500   -0.03087300
 C                  0.21943700   -0.94391900    2.07623600
 C                  0.01807700    0.14917200    2.94611600
 C                  0.68059200   -2.13120300    2.68182500
 C                  0.25068000    0.06928900    4.32532700
 H                 -0.32884300    1.10114900    2.54371400
 C                  0.91943100   -2.22769100    4.05927200
 H                  0.85579300   -3.01227000    2.06948400
 C                  0.70481100   -1.12527400    4.89041100
 H                  0.07650600    0.93919400    4.95720000
 H                  1.27314900   -3.16680100    4.48207800
 H                  0.88753600   -1.19589100    5.96050400
 H                  5.07855600    2.58312900    1.96667000
 H                  6.72661500    2.84023300   -1.97493700
 H                  3.11861700    3.31612300    0.78559500
 C                  2.77150100   -2.44249000   -2.35819500
 C                  2.23801100   -2.47283100   -0.91026200
 C                  0.78215200   -2.11641800   -0.87777100
 C                  0.07872600   -1.54699200   -1.91395000
 C                  0.79208500   -1.08663600   -3.17988700
 C                  2.32436000   -1.15986000   -3.07276800
 H                  2.39534100   -3.31906800   -2.90346900
 H                  2.37790400   -3.46285700   -0.46558400
 H                 -0.99956800   -1.65198000   -1.97790000
 H                  0.45199700   -1.73602700   -4.00251700
 H                  2.70387700   -0.28896700   -2.52324500
 O                  0.00818200   -3.72887300   -0.25258600
 S                 -1.47112500   -3.74841600    0.13901400
 O                 -1.74752200   -4.60852300    1.29160000
 O                 -2.07265200   -2.39738000    0.10558400
 C                 -2.24731700   -4.63404200   -1.30558700
 F                 -2.04424300   -3.95544800   -2.44314800
 F                 -3.56552300   -4.74824900   -1.10485500
 F                 -1.72020100   -5.85599200   -1.43589400
 H                  0.47582700   -0.06968600   -3.44748600
 H                  2.75915800   -1.11214500   -4.07878100
 H                  3.86563400   -2.51621500   -2.34161600
 H                  2.79752300   -1.76941000   -0.28102500

78
IN27a   SCF Done:  E(UM06) =  -2593.37299547
 O                 -4.74095700    1.10828000    1.37435300
 C                 -4.88360600    1.84579900    0.42230500
 C                 -3.88725600    1.97512800   -0.74190500
 O                 -5.91732100    2.66260600    0.22246100
 C                 -6.96668800    2.65225800    1.23896100
 H                 -6.51600200    2.92923300    2.19614800
 C                 -8.03139000    3.63509500    0.80213900
 H                 -8.83384400    3.64938400    1.54795900
 H                 -7.62380800    4.64801800    0.71648500
 H                 -8.46374000    3.34702100   -0.16199700
 C                 -4.50148400    1.57103900   -2.12398500
 H                 -3.73781100    1.73637000   -2.89008400
 C                 -5.00043300    0.15298700   -2.17386000
 C                 -4.49266800   -0.78951100   -2.97129400
 H                 -3.66288700   -0.58488000   -3.64548100
 H                 -4.89367800   -1.80017300   -2.98247300
 H                 -5.83525100   -0.09287300   -1.51612100
 C                  2.58798000    0.26508800   -0.25697100
 C                  3.67355100    1.12962800   -0.23906900
 C                  3.48794600    2.49051500    0.05653200
 C                  2.17143400    2.89928500    0.32780800
 C                  1.13692100    1.97441200    0.29588400
 N                  1.33276000    0.67456800    0.00720300
 H                  2.71529200   -0.78736000   -0.47499800
 H                  4.66190100    0.72828000   -0.43496400
 H                  1.94145300    3.93645500    0.54679600
 H                  0.11637800    2.27456900    0.50478100
 C                  4.62079500    3.44626900    0.08241200
 C                  4.62930100    4.52557500    0.98408600
 C                  5.70980800    3.29343200   -0.79420300
 C                  5.69695100    5.42219300    1.01023100
 H                  3.80975800    4.64813700    1.68626800
 C                  6.77311900    4.19527500   -0.77116200
 H                  5.71345600    2.48077700   -1.51468800
 C                  6.77163200    5.26161700    0.13174800
 H                  5.69153000    6.24367500    1.72156800
 H                  7.60099800    4.06711700   -1.46321600
 H                  7.60231200    5.96190900    0.15110600
 Ni                -0.19782000   -0.64185700   -0.11195500
 C                 -2.68885600    1.18796900   -0.45365800
 N                 -1.72856100    0.56919800   -0.28692900
 C                 -0.12073800   -0.74895300   -2.14014700
 C                 -0.07772900    0.39362000   -2.95754400
 C                 -0.20443600   -1.99585400   -2.78304200
 C                 -0.11614200    0.30323300   -4.35438500
 H                 -0.01109600    1.38384100   -2.50714100
 C                 -0.25558600   -2.09727400   -4.18038000
 H                 -0.21460000   -2.91002600   -2.19389600
 C                 -0.21122900   -0.94743500   -4.97206300
 H                 -0.07371100    1.20782200   -4.95881600
 H                 -0.32455800   -3.07796200   -4.64796700
 H                 -0.24495800   -1.02416300   -6.05644200
 H                 -5.31865700    2.27789800   -2.30594900
 H                 -7.35387700    1.63283100    1.32052400
 H                 -3.57767000    3.02635400   -0.80387600
 C                 -1.94875500   -1.99669600    3.52762000
 C                 -1.84783600   -1.50308800    2.06815400
 C                 -0.59508800   -0.68067100    1.85432400
 C                  0.10807900   -0.13383600    2.84572000
 C                 -0.26316000   -0.28418900    4.31299700
 C                 -1.67838700   -0.84690400    4.50466300
 H                 -1.21339700   -2.79595200    3.68289800
 H                 -1.86506600   -2.36847800    1.39064000
 H                  1.02051300    0.42639000    2.64582500
 H                  0.47473300   -0.94553500    4.79441200
 H                 -2.41576100   -0.04948300    4.33272300
 O                  2.58604100   -2.48566500    1.63857000
 S                  1.46084800   -3.20941100    1.02954500
 O                  0.60458700   -4.02206400    1.90442900
 O                  0.69468000   -2.40792700   -0.01747900
 C                  2.25781000   -4.42214700   -0.13391700
 F                  3.04529800   -3.77980000   -1.00950000
 F                  1.33163800   -5.10938300   -0.81679000
 F                  3.00971900   -5.29009900    0.55732800
 H                 -0.16563000    0.68714800    4.81869900
 H                 -1.81116600   -1.18250700    5.54123400
 H                 -2.94332200   -2.42925000    3.69807600
 H                 -2.73117200   -0.89984300    1.81605100

78
IN28a   SCF Done:  E(UM06) =  -2593.37154603 
 O                  6.20581900   -1.16465300    0.09976900
 C                  5.19475200   -1.76379300    0.39324900
 C                  4.40769700   -1.55554800    1.69825100
 O                  4.63977100   -2.73824100   -0.33712400
 H                  4.62899700   -2.43156500    2.32492900
 C                  5.33358400   -3.10002700   -1.56885900
 H                  5.36100300   -2.22064100   -2.21886800
 H                  6.36172500   -3.37307000   -1.31537900
 C                  4.57698000   -4.25017900   -2.19834700
 H                  5.08586400   -4.55258300   -3.12028200
 H                  4.54138200   -5.11445000   -1.52646600
 H                  3.55176200   -3.95957900   -2.45293600
 C                  2.85392800   -1.50041800    1.54438100
 H                  2.43411400   -1.52584300    2.55041900
 C                  2.38180400   -0.26970200    0.80003800
 C                  2.35797300   -0.23022700   -0.59162200
 H                  2.63221200   -1.11098600   -1.15604000
 H                  2.42455700    0.71561600   -1.11508500
 H                  2.42729200    0.67397300    1.33522400
 C                 -2.51807200    0.78265700    0.20055400
 C                 -3.90433100    0.70398100    0.21755200
 C                 -4.54715500   -0.53518800    0.06604000
 C                 -3.71375800   -1.65387400   -0.10691000
 C                 -2.33645700   -1.49671300   -0.12171300
 N                 -1.73722900   -0.30147900    0.03312700
 H                 -2.00087600    1.72557900    0.32038000
 H                 -4.47233800    1.61428200    0.37528500
 H                 -4.12822100   -2.64482100   -0.25639200
 H                 -1.68384600   -2.34840400   -0.27888500
 C                 -6.02382300   -0.65941800    0.08571100
 C                 -6.64010300   -1.81447200    0.60009900
 C                 -6.83930000    0.37432100   -0.40912000
 C                 -8.02945100   -1.92987800    0.62174400
 H                 -6.03084800   -2.61487100    1.00990700
 C                 -8.22834800    0.25376200   -0.39266300
 H                 -6.38547900    1.26562300   -0.83246300
 C                 -8.82856200   -0.89739500    0.12395900
 H                 -8.48786400   -2.82488500    1.03354700
 H                 -8.84184100    1.05854500   -0.78841700
 H                 -9.91116700   -0.98918000    0.13899600
 Ni                 0.28497500   -0.19867200    0.14045000
 C                  4.92696700   -0.38128800    2.40971300
 N                  5.30221600    0.54167000    3.00336000
 C                  0.08253500   -0.33043000    2.14336400
 C                 -0.28110800   -1.59600900    2.63167900
 C                  0.12390600    0.73739200    3.04726200
 C                 -0.61101300   -1.78793300    3.97896600
 H                 -0.31697600   -2.45667500    1.96302500
 C                 -0.20766100    0.55226500    4.39617500
 H                  0.43307200    1.72488900    2.71918100
 C                 -0.57829900   -0.70923500    4.86661800
 H                 -0.89348200   -2.77830700    4.33043600
 H                 -0.16805600    1.39918500    5.07804900
 H                 -0.83364100   -0.85199500    5.91371000
 H                  2.55047000   -2.41619700    1.03061300
 C                 -0.10090800   -0.13042400   -4.28317400
 C                 -0.06989400    0.42382800   -2.84355900
 C                  0.29577700   -0.63776800   -1.84101700
 C                  0.33666100   -1.94337700   -2.13558800
 C                 -0.10258100   -2.51889400   -3.47149400
 C                 -0.82808500   -1.47854400   -4.33571500
 H                  0.92915200   -0.25982600   -4.64487100
 H                  0.63605800    1.25823300   -2.78259700
 H                  0.69155300   -2.67103500   -1.40112700
 H                  0.78412200   -2.90035700   -4.00368100
 H                 -1.85405000   -1.34733600   -3.96285100
 H                 -0.74522600   -3.39443000   -3.30229700
 H                 -0.90878700   -1.83817100   -5.36893300
 H                 -0.58193700    0.59928600   -4.94644700
 H                 -1.04957200    0.84963700   -2.58223100
 O                  2.11219900    3.02552400    1.05236000
 S                  0.86696100    3.21164300    0.28671700
 O                  0.16223100    1.92329900   -0.05782700
 O                 -0.05929800    4.26124400    0.73589900
 C                  1.44139900    3.80984000   -1.37947600
 F                  2.01562200    5.01307600   -1.26182700
 F                  0.41308500    3.90848900   -2.23450200
 F                  2.34675800    2.96446700   -1.91079700

78
TS14a   SCF Done:  E(UM06) =  -2593.36298684
 O                  6.02786700    0.18817800   -0.38795700
 C                  5.57119100   -0.67449200    0.33005200
 C                  4.87303200   -0.42215100    1.67330700
 O                  5.58625500   -1.98615900    0.06487200
 H                  5.29483800   -1.11798000    2.40859500
 C                  6.20597400   -2.38683500   -1.19333500
 H                  5.70721700   -1.85716600   -2.00991600
 H                  7.25423800   -2.07503500   -1.17130000
 C                  6.06177900   -3.88891400   -1.31443400
 H                  6.52208300   -4.22052200   -2.25171500
 H                  6.56141300   -4.40247300   -0.48608600
 H                  5.00718800   -4.18523500   -1.32648600
 C                  3.33142600   -0.70217800    1.61373600
 H                  2.94123300   -0.55894400    2.62316800
 C                  2.60314200    0.18195000    0.62323600
 C                  2.51320800   -0.18668100   -0.73414600
 H                  2.98510600   -1.09982600   -1.07096500
 H                  2.37198100    0.58089400   -1.48800500
 H                  2.57352800    1.24142200    0.85863500
 C                 -1.97855500   -1.70915400    0.48858200
 C                 -3.34413200   -1.94627200    0.55885900
 C                 -4.24684200   -0.86989700    0.53601600
 C                 -3.68311300    0.41589400    0.47262800
 C                 -2.30545100    0.57424100    0.42135100
 N                 -1.45621800   -0.47262000    0.40545900
 H                 -1.27342000   -2.53312800    0.46963200
 H                 -3.69489400   -2.97154200    0.59839700
 H                 -4.30682800    1.30308300    0.48741600
 H                 -1.85371000    1.55712400    0.40025500
 C                 -5.71319000   -1.08107600    0.57604100
 C                 -6.58347200   -0.19286500   -0.08135000
 C                 -6.26502800   -2.17616200    1.26518000
 C                 -7.96258100   -0.39620800   -0.05262000
 H                 -6.17884500    0.64654500   -0.63926000
 C                 -7.64480600   -2.37375700    1.29820500
 H                 -5.61425700   -2.86306700    1.79865800
 C                 -8.49856200   -1.48593800    0.63830400
 H                 -8.61823200    0.29505400   -0.57509100
 H                 -8.05335300   -3.21960600    1.84442800
 H                 -9.57352700   -1.64261300    0.66198000
 Ni                 0.56431800   -0.17184900    0.35469000
 C                  5.15356400    0.93979500    2.13954400
 N                  5.35010300    2.00951400    2.54267900
 C                  0.48198600    0.43474500    2.24495700
 C                  0.36131700   -0.54832200    3.23891800
 C                  0.43272400    1.78001500    2.63359400
 C                  0.18148700   -0.20036500    4.58435900
 H                  0.40271600   -1.60682400    2.97969500
 C                  0.25231100    2.13251800    3.97712700
 H                  0.53393700    2.56273100    1.88709600
 C                  0.12575400    1.14471400    4.95712500
 H                  0.08542500   -0.98115400    5.33624500
 H                  0.21669400    3.18378300    4.25571500
 H                 -0.01138500    1.41982600    6.00000200
 H                  3.21107000   -1.75903700    1.35589000
 C                 -0.08186500   -1.89417200   -3.68622100
 C                  0.01194600   -0.78512000   -2.61871400
 C                  0.62819900   -1.29386000   -1.34215700
 C                  0.82590200   -2.59550900   -1.08377200
 C                  0.31906500   -3.71092600   -1.97722600
 C                 -0.61923100   -3.19497700   -3.07704400
 H                  0.91462900   -2.07462000   -4.11365300
 H                  0.58693100    0.06615600   -2.99872400
 H                  1.37898200   -2.91066300   -0.19603500
 H                  1.19009100   -4.21455200   -2.42724100
 H                 -1.61364200   -3.00462200   -2.64904500
 H                 -0.18155800   -4.47705000   -1.36861100
 H                 -0.74838600   -3.96334500   -3.84900800
 H                 -0.72452000   -1.55622500   -4.50850500
 H                 -0.98850700   -0.38665900   -2.40269700
 O                  1.31719300    2.41134700   -2.58255300
 S                  0.50095300    2.87064100   -1.44175500
 O                  0.24610300    1.81543300   -0.39947100
 O                  0.83621400    4.17955400   -0.86258800
 C                 -1.20530100    3.11960900   -2.13942500
 F                 -1.21219800    4.14496500   -3.00042300
 F                 -2.07501100    3.39113500   -1.14900000
 F                 -1.63478200    2.02343500   -2.78570700

78
IN29a   SCF Done:  E(UM06) =  -2593.42542512
 O                  3.10710000   -3.41906700   -1.04615900
 C                  3.22843100   -2.47989400   -1.80583300
 C                  2.09482300   -1.51521200   -2.18718400
 O                  4.35790100   -2.12470200   -2.41974000
 H                  2.26544900   -1.17931600   -3.21567300
 C                  5.53259500   -2.94811300   -2.15199600
 H                  5.73408100   -2.92539200   -1.07773600
 H                  5.29766400   -3.97781400   -2.43674000
 C                  6.67957300   -2.38057100   -2.96034700
 H                  7.57908500   -2.97884100   -2.77744500
 H                  6.45969200   -2.40972100   -4.03286900
 H                  6.89125100   -1.34483000   -2.67402400
 C                  2.06461900   -0.24343000   -1.28098200
 H                  1.36775100    0.46702600   -1.74741800
 C                  1.76443700   -0.46067000    0.21432900
 C                  2.44973600    0.57764400    1.10274400
 H                  2.02460700    0.53339900    2.11378700
 H                  2.20066900    1.57717900    0.73047400
 H                  1.99461600   -1.47967000    0.52840600
 C                 -2.86648900   -1.27677600   -0.82373500
 C                 -4.24418200   -1.40851300   -0.92928000
 C                 -5.09005200   -0.53377000   -0.22720600
 C                 -4.46466300    0.44903400    0.55828800
 C                 -3.08046200    0.52036300    0.60966200
 N                 -2.27958600   -0.32561800   -0.06888000
 H                 -2.20132700   -1.94524400   -1.35983900
 H                 -4.64893400   -2.17944200   -1.57610200
 H                 -5.04792100    1.14836400    1.14719400
 H                 -2.58515800    1.27452600    1.20862300
 C                 -6.56605300   -0.63981800   -0.30921800
 C                 -7.37130100    0.51200000   -0.25360200
 C                 -7.19061800   -1.89274800   -0.44363700
 C                 -8.75984800    0.41286000   -0.33432600
 H                 -6.90783600    1.49116300   -0.17401700
 C                 -8.57980500   -1.98984500   -0.51604000
 H                 -6.58950000   -2.79722100   -0.46434300
 C                 -9.36903100   -0.83796900   -0.46365800
 H                 -9.36556700    1.31440300   -0.30148800
 H                 -9.04588000   -2.96709000   -0.60856200
 H                -10.45133600   -0.91464700   -0.52320600
 Ni                -0.22175700   -0.25636800    0.20698200
 C                  0.82094000   -2.23716400   -2.16608100
 N                 -0.20089100   -2.78784600   -2.14658800
 C                 -0.17735600   -1.10398200    1.92116600
 C                 -0.14323700   -2.49720800    2.04003100
 C                 -0.36625200   -0.30615900    3.05448000
 C                 -0.32145300   -3.09164600    3.29595000
 H                  0.02008000   -3.12842700    1.16951100
 C                 -0.54033200   -0.90794300    4.30739900
 H                 -0.38051900    0.77816000    2.97500400
 C                 -0.51925300   -2.29943400    4.42958000
 H                 -0.29787200   -4.17535600    3.38330600
 H                 -0.69002400   -0.28336300    5.18505100
 H                 -0.65061800   -2.76358600    5.40355500
 H                  3.05513500    0.22155300   -1.37281700
 C                  6.04998900    1.66494400    2.14407800
 C                  4.60802500    1.81671700    1.64075900
 C                  3.96703800    0.50020100    1.23731400
 C                  4.69899400   -0.61065300    1.06243000
 C                  6.20220200   -0.67018800    1.21208000
 C                  6.84596800    0.72310600    1.23445800
 H                  6.03813200    1.25460100    3.16389100
 H                  3.98824400    2.29565000    2.41288400
 H                  4.20704300   -1.54830000    0.80821800
 H                  6.45570100   -1.21382500    2.13690800
 H                  6.86009900    1.13408300    0.21469200
 H                  6.62970400   -1.27050700    0.39631600
 H                  7.89024800    0.65279400    1.56346100
 H                  6.53108100    2.64920800    2.20435400
 H                  4.57716000    2.50363600    0.77936900
 O                 -0.23368600    1.80006200    0.25706900
 S                 -0.62880400    2.74704500   -0.86341100
 O                 -0.38901000    2.18762600   -2.20692300
 O                 -1.90546900    3.43493500   -0.62874700
 C                  0.66676200    4.06624500   -0.66042100
 F                  0.61224900    4.59940100    0.56598500
 F                  0.47015100    5.03636200   -1.56181600
 F                  1.89440500    3.55394600   -0.84934600

78    
TS15a   SCF Done:  E(UM06) =  -2593.42289871
 O                 -3.05727400   -3.45774100    0.83990200
 C                 -3.07513600   -2.53754400    1.63195400
 C                 -1.88213300   -1.60911700    1.91221100
 O                 -4.12335900   -2.17608900    2.37225700
 H                 -1.98880500   -1.22081200    2.93099700
 C                 -5.33876400   -2.96933400    2.21833000
 H                 -5.66358700   -2.90571400    1.17651700
 H                 -5.09439400   -4.01209300    2.44044900
 C                 -6.37043700   -2.40941200    3.17416000
 H                 -7.29870400   -2.98346300    3.07818700
 H                 -6.02752600   -2.48169800    4.21180100
 H                 -6.59007700   -1.36000000    2.95051100
 C                 -1.85354200   -0.36629100    0.96791600
 H                 -1.09138800    0.31521200    1.36349200
 C                 -1.76054600   -0.61542000   -0.57109800
 C                 -2.49898300    0.48713400   -1.34592100
 H                 -2.31744800    0.36333100   -2.41945900
 H                 -2.06484900    1.45627600   -1.08533400
 H                 -2.19820200   -1.58854700   -0.77706100
 C                  2.97332900   -1.20449200    0.75211500
 C                  4.34933500   -1.28411400    0.91487600
 C                  5.19095700   -0.37895500    0.24740800
 C                  4.56193000    0.57688000   -0.56799400
 C                  3.17903700    0.59599700   -0.67654900
 N                  2.38016000   -0.27747900   -0.02828600
 H                  2.31454600   -1.89957100    1.26146200
 H                  4.75457000   -2.03785700    1.58132000
 H                  5.14207400    1.29699300   -1.13471300
 H                  2.68061000    1.33206300   -1.29634300
 C                  6.66478800   -0.42759200    0.39648600
 C                  7.42762500    0.75363700    0.36767500
 C                  7.33000600   -1.65439800    0.57120500
 C                  8.81374600    0.70855300    0.51331500
 H                  6.93163500    1.71369300    0.25779900
 C                  8.71696100   -1.69757000    0.70946100
 H                  6.76341300   -2.58109600    0.57255700
 C                  9.46351100   -0.51673000    0.68303500
 H                  9.38560200    1.63243700    0.49987400
 H                  9.21490700   -2.65546700    0.83324500
 H                 10.54390300   -0.55113900    0.79427600
 Ni                 0.37471300   -0.25773000   -0.38704500
 C                 -0.64542300   -2.39323500    1.88275800
 N                  0.33995800   -3.00690700    1.87974400
 C                 -0.28620500   -1.24283500   -1.87599500
 C                 -0.13029100   -2.64074800   -1.84246200
 C                 -0.10956500   -0.55886600   -3.09237200
 C                  0.24513200   -3.33147000   -2.99754000
 H                 -0.30798800   -3.19199200   -0.92419100
 C                  0.26211100   -1.26132000   -4.24255900
 H                 -0.23717200    0.51837200   -3.14257100
 C                  0.44184700   -2.64669900   -4.20002300
 H                  0.36809000   -4.41093600   -2.95658000
 H                  0.41196100   -0.71902500   -5.17297000
 H                  0.72090300   -3.18940500   -5.09909200
 H                 -2.80816500    0.14668400    1.13818400
 C                 -6.09279000    2.00995100   -1.49722100
 C                 -4.57054800    1.97636700   -1.30239600
 C                 -4.01033500    0.57287700   -1.15436200
 C                 -4.80938300   -0.48248000   -0.93483800
 C                 -6.30979000   -0.39363800   -0.77702000
 C                 -6.78889400    1.04391100   -0.53235200
 H                 -6.33329900    1.71990800   -2.52998200
 H                 -4.07350400    2.47177100   -2.14939600
 H                 -4.38137500   -1.48225200   -0.87186100
 H                 -6.79569000   -0.80112200   -1.67864100
 H                 -6.55461500    1.33521400    0.50169800
 H                 -6.63281900   -1.04612500    0.04637500
 H                 -7.87900400    1.10344200   -0.64041900
 H                 -6.46430000    3.03324100   -1.36143100
 H                 -4.28329800    2.56588500   -0.41753600
 O                  0.26027800    1.81421600   -0.52438700
 S                  0.58241600    2.77890800    0.59888000
 O                  0.61878500    2.14133700    1.92912900
 O                  1.65740400    3.72429600    0.26548800
 C                 -0.96291800    3.81537400    0.63296000
 F                 -1.22133600    4.33022600   -0.57644400
 F                 -0.82573700    4.81974200    1.50763000
 F                 -2.01869400    3.07000300    1.00922800

78    
IN30a   SCF Done:  E(UM06) =  -2593.50377888
 O                  1.41547700   -2.56671600   -0.90137300
 C                  2.30921700   -1.97767700   -1.47351200
 C                  2.36832300   -0.45558700   -1.68254500
 O                  3.38454800   -2.55340800   -2.01548300
 H                  2.59881000   -0.27964300   -2.74106400
 C                  3.47000400   -4.00705200   -1.90964000
 H                  3.52177800   -4.27230400   -0.84972200
 H                  2.55421000   -4.43359000   -2.32812100
 C                  4.70175900   -4.44903800   -2.67023500
 H                  4.78770600   -5.53973100   -2.61092600
 H                  4.63559000   -4.16648500   -3.72626400
 H                  5.61095000   -4.01007300   -2.24588600
 C                  3.50365300    0.22930500   -0.85870900
 H                  3.44246600    1.30588400   -1.04965500
 C                  3.52304100   -0.04147800    0.66203500
 C                  4.81631200    0.53973300    1.28874500
 H                  4.69994600    0.52357900    2.38271000
 H                  4.87936100    1.60778900    1.03133000
 H                  3.52803500   -1.12698800    0.82179500
 C                 -2.32171600   -1.46366500   -0.30871000
 C                 -3.06212400   -2.58339300    0.04418200
 C                 -4.45692900   -2.49089600    0.18386300
 C                 -5.02515600   -1.22764400   -0.05071500
 C                 -4.21618000   -0.15497700   -0.39968700
 N                 -2.87643500   -0.25389800   -0.53308400
 H                 -1.24536000   -1.52886300   -0.42511900
 H                 -2.54761200   -3.52781500    0.18614600
 H                 -6.09203000   -1.06522600    0.05926000
 H                 -4.63864700    0.82818500   -0.57364900
 C                 -5.28332900   -3.66327900    0.55878100
 C                 -6.59126700   -3.81006500    0.06268800
 C                 -4.77615500   -4.65421000    1.41855500
 C                 -7.36591400   -4.91534100    0.41358600
 H                 -6.99495100   -3.06937900   -0.62164500
 C                 -5.55453500   -5.75563500    1.77307400
 H                 -3.77690200   -4.55000800    1.83144100
 C                 -6.85142400   -5.89134800    1.27098200
 H                 -8.37067700   -5.01635600    0.01215300
 H                 -5.14894100   -6.50560200    2.44688600
 H                 -7.45645200   -6.75119800    1.54571200
 Ni                -1.75772600    1.35500600   -1.01978700
 C                  1.03847000    0.11290100   -1.45135100
 N                 -0.02203800    0.56136400   -1.32438200
 C                  2.30094200    0.51140600    1.38795800
 C                  1.47053800   -0.34069400    2.12980800
 C                  1.99246800    1.88143700    1.35883000
 C                  0.35803600    0.15475200    2.81506700
 H                  1.69516500   -1.40410600    2.16747100
 C                  0.87916100    2.37979500    2.03641400
 H                  2.62110100    2.56673000    0.79533300
 C                  0.05574700    1.51725500    2.76688800
 H                 -0.27163900   -0.52435200    3.38453300
 H                  0.64892600    3.44059200    1.98970900
 H                 -0.81118000    1.90613000    3.29442200
 H                  4.44312900   -0.11933300   -1.29475600
 C                  8.66028100   -0.07356700    1.40450800
 C                  7.35202900    0.72779100    1.35707100
 C                  6.14854600   -0.10884400    0.95691600
 C                  6.29698400   -1.31987200    0.39874100
 C                  7.63025000   -1.96120500    0.08976800
 C                  8.79557200   -0.96432300    0.16488700
 H                  8.66924000   -0.70413700    2.30500500
 H                  7.15986500    1.19322700    2.33464200
 H                  5.41743400   -1.90675100    0.13871500
 H                  7.80435800   -2.79332000    0.79134800
 H                  8.79180200   -0.33159300   -0.73410900
 H                  7.59254100   -2.42413900   -0.90673300
 H                  9.75240700   -1.50090100    0.17194000
 H                  9.51443700    0.60983500    1.48831900
 H                  7.45148600    1.56730100    0.65022800
 O                 -3.40904900    2.82170900   -0.91558500
 S                 -2.48491700    3.97747500   -1.17609200
 O                 -1.10948600    3.42917000   -1.41646000
 O                 -2.96104700    5.01567400   -2.09366400
 C                 -2.35313000    4.81812400    0.47986800
 F                 -3.52399400    5.37766600    0.80539800
 F                 -1.41341000    5.77005900    0.43857700
 F                 -2.02330900    3.93259700    1.43204400

78
TS16a   SCF Done:  E(UM06) =  -2593.36635461
 O                  5.09438300    2.13944700    0.67826500
 C                  3.97308900    1.89471000    1.05974200
 C                  2.78918300    1.53609300    0.12739200
 O                  3.55804000    1.92893700    2.32765800
 H                  2.07853400    2.36577100    0.20351700
 C                  4.55643400    2.28989000    3.33118000
 H                  5.38560900    1.58055300    3.25869600
 H                  4.93215400    3.28874500    3.09246400
 C                  3.87974200    2.24261600    4.68391800
 H                  4.60668100    2.51186200    5.45812100
 H                  3.04626900    2.95132500    4.73446700
 H                  3.50226900    1.23784000    4.90280000
 C                  2.12407800    0.23463400    0.58851500
 C                  2.08809100   -0.93196900   -0.16817800
 C                  2.00710300   -2.29406300    0.50359300
 H                  1.37946400   -2.96626600   -0.09103100
 H                  1.55000900   -2.19106400    1.49495800
 H                  2.46678700   -0.90961100   -1.18512300
 C                 -2.14204100   -0.81182100    1.40810100
 C                 -3.44058600   -1.09794500    1.79858000
 C                 -4.51439100   -0.79737200    0.94213200
 C                 -4.18704500   -0.21036700   -0.29081800
 C                 -2.86194200    0.03203300   -0.62481100
 N                 -1.84717000   -0.26140400    0.21104800
 H                 -1.30428100   -1.02760800    2.06272500
 H                 -3.60549600   -1.56646900    2.76259200
 H                 -4.95939500    0.07680200   -0.99569900
 H                 -2.59596600    0.48843300   -1.56926400
 C                 -5.91729400   -1.08473400    1.32098300
 C                 -6.86247200   -1.44978500    0.34533700
 C                 -6.33130900   -0.99943700    2.66238100
 C                 -8.18165800   -1.72521400    0.70301300
 H                 -6.55901500   -1.54364100   -0.69332400
 C                 -7.65311200   -1.26742800    3.01610600
 H                 -5.62417500   -0.69475100    3.42846700
 C                 -8.58206000   -1.63342200    2.03855800
 H                 -8.89582600   -2.01630200   -0.06232600
 H                 -7.95852400   -1.18504900    4.05563000
 H                 -9.61126100   -1.84491100    2.31551900
 Ni                 0.07561500   -0.08158300   -0.26956000
 C                  3.26596600    1.48390300   -1.25884700
 N                  3.64236800    1.42178400   -2.35339200
 H                  0.22577800    0.85530400    0.91857600
 H                  2.04474400    0.15792300    1.66658300
 C                  5.51142500   -3.74952500   -0.48418600
 C                  3.99896400   -3.51471700   -0.60902500
 C                  3.40102400   -2.89413800    0.63811700
 C                  4.05521100   -2.87938600    1.80931900
 C                  5.42340300   -3.47799300    2.02675400
 C                  5.85567200   -4.38809200    0.86673000
 H                  6.03585200   -2.78770100   -0.57405000
 H                  3.78696600   -2.88272300   -1.48219000
 H                  3.58249300   -2.41336000    2.67526800
 H                  6.15518700   -2.66501700    2.16094100
 H                  5.33676900   -5.35356200    0.95025100
 H                  5.43218500   -4.03717600    2.97287300
 H                  6.93003100   -4.59834400    0.93403600
 H                  5.86025800   -4.37941400   -1.31152200
 H                  3.48457500   -4.46851800   -0.80900100
 O                 -1.94426100    2.53137400   -2.29139300
 S                 -0.56981100    2.83205500   -1.85916400
 O                  0.22960900    1.61496100   -1.44457500
 O                  0.22267800    3.74503100   -2.69024500
 C                 -0.80007100    3.74535100   -0.25186100
 F                 -1.38991100    4.92560500   -0.47216500
 F                  0.38534500    3.97145800    0.34559000
 F                 -1.56668100    3.04133400    0.59720900
 C                 -0.97289300   -3.39685600   -2.77919200
 C                 -0.73053900   -2.56650000   -1.67713800
 C                 -0.12050200   -1.31215200   -1.83238300
 C                  0.25601900   -0.91541500   -3.12346800
 C                  0.01471400   -1.74167400   -4.22870300
 C                 -0.60004900   -2.98483500   -4.06073800
 H                 -1.45466800   -4.36150700   -2.63278900
 H                 -1.04131000   -2.91186400   -0.69161000
 H                  0.73849200    0.04549900   -3.27947900
 H                  0.31293300   -1.41044900   -5.22131500
 H                 -0.78606000   -3.62585700   -4.91904900

78
IN31a   SCF Done:  E(UM06) =  -2593.36573294
 O                 -5.08067400    2.32532200   -0.00838400
 C                 -4.03629700    2.05129800   -0.55318300
 C                 -2.76601700    1.56717200    0.19391600
 O                 -3.78895000    2.15786000   -1.85957300
 H                 -2.05354100    2.39827800    0.14263400
 C                 -4.88237000    2.65614400   -2.69135900
 H                 -5.73699900    1.98492700   -2.56881100
 H                 -5.16361300    3.64735800   -2.32510300
 C                 -4.38571400    2.69472300   -4.12021300
 H                 -5.18824700    3.06370800   -4.76841200
 H                 -3.52611500    3.36561600   -4.22236400
 H                 -4.09733500    1.69623200   -4.46634900
 C                 -2.17383100    0.33704900   -0.49382000
 C                 -2.13145200   -0.92843400    0.06583800
 C                 -2.08260000   -2.16640900   -0.81376700
 H                 -1.38623700   -2.90040700   -0.39316300
 H                 -1.72798100   -1.89258700   -1.81438300
 H                 -2.45336000   -1.06749200    1.09254600
 C                  2.20284700   -0.88025500   -1.40981300
 C                  3.52083200   -1.12809500   -1.76020600
 C                  4.56067800   -0.77186800   -0.88346700
 C                  4.18176200   -0.17524200    0.33030100
 C                  2.84116000    0.03123900    0.62228600
 N                  1.86151400   -0.31278000   -0.23488000
 H                  1.38908800   -1.13890700   -2.07895400
 H                  3.72793900   -1.61004600   -2.70931500
 H                  4.92451800    0.15086100    1.05005600
 H                  2.53331100    0.49620400    1.55007600
 C                  5.98254600   -1.00990700   -1.22432400
 C                  6.91783800   -1.32344300   -0.22173400
 C                  6.42520100   -0.92448200   -2.55654400
 C                  8.25567100   -1.54797100   -0.54400000
 H                  6.59315600   -1.41713100    0.81044100
 C                  7.76518400   -1.14180100   -2.87495400
 H                  5.72500900   -0.65919700   -3.34344000
 C                  8.68445900   -1.45610900   -1.87066800
 H                  8.96234200   -1.79889100    0.24224400
 H                  8.09225300   -1.05963800   -3.90788600
 H                  9.72807600   -1.62746100   -2.12006100
 Ni                -0.05252300   -0.10819400    0.20474000
 C                 -3.09646100    1.34723800    1.60580300
 N                 -3.35831100    1.15016900    2.71761100
 H                 -0.18831900    0.85907700   -0.95600400
 H                 -2.13799000    0.43431100   -1.57166900
 C                 -5.44830300   -3.86534700    0.25960500
 C                 -3.93436000   -3.60901500    0.28001500
 C                 -3.46946000   -2.79017900   -0.90781700
 C                 -4.23109800   -2.62347500   -1.99951300
 C                 -5.59958200   -3.23231000   -2.18287500
 C                 -5.90781100   -4.31186900   -1.13352700
 H                 -5.97565200   -2.94132000    0.53583200
 H                 -3.64884300   -3.11061800    1.21634500
 H                 -3.85315700   -2.01472600   -2.82228400
 H                 -6.35740200   -2.43356800   -2.13735300
 H                 -5.38453100   -5.24012500   -1.40339300
 H                 -5.68014300   -3.65203700   -3.19546900
 H                 -6.98041700   -4.54073100   -1.13353000
 H                 -5.70934400   -4.61732900    1.01408500
 H                 -3.39005200   -4.56717500    0.28289100
 O                  2.02962600    2.70865900    2.32010600
 S                  0.67066300    2.84089100    1.77014100
 O                  0.00073900    1.51048200    1.50383300
 O                 -0.24132100    3.79505100    2.41325400
 C                  0.94939400    3.57119900    0.07663100
 F                  1.43379800    4.81271500    0.19778200
 F                 -0.20356300    3.63675500   -0.61766200
 F                  1.82573200    2.84574600   -0.63531700
 C                  0.78382200   -3.70209300    2.39377700
 C                  0.60733700   -2.75174900    1.37941100
 C                  0.06864200   -1.48627600    1.65572700
 C                 -0.28905800   -1.19352500    2.97951000
 C                 -0.11108200   -2.13882300    3.99795900
 C                  0.42299500   -3.39699700    3.70816600
 H                  1.20748000   -4.67539700    2.15438800
 H                  0.91259400   -3.01335600    0.36668600
 H                 -0.70957600   -0.22309200    3.22895800
 H                 -0.39580100   -1.88890100    5.01795900
 H                  0.55817100   -4.13124900    4.49863600

78  
IN32a   SCF Done:  E(UM06) =  -2593.36999926
 O                  4.70459300    0.98206300   -2.72146100
 C                  3.83709200    1.22493800   -1.91250600
 C                  2.79708300    0.16771000   -1.46000900
 O                  3.60061600    2.41724600   -1.36833200
 H                  2.00261600    0.23112800   -2.21756800
 C                  4.46209500    3.51500900   -1.79978800
 H                  5.49905400    3.17236100   -1.76810200
 H                  4.20552700    3.75348000   -2.83646700
 C                  4.21118300    4.68254100   -0.87030900
 H                  4.79747200    5.54398100   -1.20891200
 H                  3.15307200    4.96481800   -0.87157500
 H                  4.51233900    4.44310200    0.15539000
 C                  2.21393500    0.42813600   -0.06788200
 C                  2.07184000   -0.52118300    0.92863700
 C                  2.07867200   -0.14818200    2.40226900
 H                  1.32948200   -0.73777300    2.94171900
 H                  1.81946400    0.91145300    2.51365800
 H                  2.26742500   -1.56460300    0.69627800
 C                 -2.25673900    0.60442100    1.61447200
 C                 -3.59095800    0.83081000    1.91638100
 C                 -4.58121600    0.59495300    0.94669900
 C                 -4.13919500    0.14356000   -0.30817000
 C                 -2.78593000   -0.04762700   -0.54365800
 N                 -1.85520900    0.17490000    0.40189500
 H                 -1.48186000    0.75566900    2.35833600
 H                 -3.85258000    1.15893400    2.91661400
 H                 -4.83938700   -0.03636000   -1.11643300
 H                 -2.42057600   -0.37727100   -1.50782200
 C                 -6.01854500    0.81128200    1.23318900
 C                 -6.99657600   -0.02797800    0.67013000
 C                 -6.43204200    1.86104400    2.07257100
 C                 -8.34866600    0.17540100    0.94361700
 H                 -6.69701000   -0.85921300    0.03820100
 C                 -7.78532500    2.06774700    2.33714500
 H                 -5.69346500    2.53553200    2.49598100
 C                 -8.74780000    1.22463700    1.77572900
 H                 -9.09023900   -0.48970900    0.50963400
 H                 -8.08808900    2.89135400    2.97801200
 H                 -9.80200500    1.38437000    1.98507400
 Ni                 0.07391800   -0.05559600    0.04213300
 C                  3.41464700   -1.15623800   -1.59970000
 N                  3.90232800   -2.20261400   -1.70365500
 H                  0.11108100   -1.23849800    0.97679600
 H                  2.23497500    1.47073000    0.22104400
 C                  5.31309500   -2.04009800    3.54118000
 C                  3.80518100   -1.83934000    3.33406500
 C                  3.45469700   -0.40212700    3.00275000
 C                  4.30746600    0.60707500    3.23735200
 C                  5.67224800    0.44477500    3.85942700
 C                  5.88780900   -0.95440400    4.45882300
 H                  5.82005000   -1.99679900    2.56689700
 H                  3.44133400   -2.50875100    2.54291800
 H                  4.01290400    1.62364900    2.97180700
 H                  6.44147500    0.65559800    3.09922400
 H                  5.39041900   -1.01091900    5.43743800
 H                  5.81148600    1.21316000    4.63320700
 H                  6.95651800   -1.12472700    4.63710500
 H                  5.50387000   -3.03804100    3.95421200
 H                  3.25814700   -2.13572100    4.24383100
 O                  0.93368800   -3.39725500   -0.63991900
 S                  0.10613000   -2.79987500   -1.69638900
 O                 -0.03673500   -1.28311400   -1.60423200
 O                  0.32866100   -3.22379000   -3.08340700
 C                 -1.61301100   -3.40070300   -1.30791000
 F                 -1.65283300   -4.73600100   -1.39067900
 F                 -2.50406400   -2.89329600   -2.17469300
 F                 -1.98439100   -3.04472700   -0.06572000
 C                 -0.35302300    2.88715200   -3.07654800
 C                 -0.17246300    1.67155400   -2.40087900
 C                  0.02151100    1.64584300   -1.01553200
 C                  0.02965300    2.86308400   -0.31692800
 C                 -0.16111300    4.07823500   -0.98559200
 C                 -0.35038800    4.09218100   -2.37121600
 H                 -0.50062900    2.88682700   -4.15457100
 H                 -0.18688800    0.74287300   -2.96737500
 H                  0.19088800    2.88264400    0.76150600
 H                 -0.15644300    5.01086800   -0.42517400
 H                 -0.49434800    5.03430300   -2.89430100

78    
TS17a   SCF Done:  E(UM06) =  -2593.36598202
 O                 -5.27582400   -2.27143900    0.31452400
 C                 -4.28624200   -1.68535600    0.69166200
 C                 -3.07467500   -1.38224200   -0.22396200
 O                 -4.05263200   -1.28329800    1.93992400
 H                 -2.34797300   -2.17641400    0.00479800
 C                 -5.06592700   -1.62235400    2.93575800
 H                 -6.02331600   -1.21156000    2.60413200
 H                 -5.15031700   -2.71225000    2.97379600
 C                 -4.61796800   -1.03809100    4.25781900
 H                 -5.33347500   -1.32362500    5.03697500
 H                 -3.62982700   -1.41570900    4.54060300
 H                 -4.57558800    0.05539800    4.21308100
 C                 -2.42988700   -0.02575900    0.05647400
 C                 -2.07229400    0.89479300   -0.91150100
 C                 -1.83847500    2.35651100   -0.57136700
 H                 -0.93645000    2.71844200   -1.08020300
 H                 -1.68618900    2.46530500    0.50637700
 H                 -2.22406000    0.67175200   -1.96295300
 C                  2.20783600    1.48223600   -0.56360700
 C                  3.53317100    1.87680500   -0.46409300
 C                  4.45846600    1.07318500    0.22357100
 C                  3.96012700   -0.11434600    0.78626500
 C                  2.61654900   -0.43455700    0.66539000
 N                  1.74426400    0.34724300   -0.00054600
 H                  1.48935900    2.07515300   -1.11679800
 H                  3.84302200    2.79114100   -0.95788700
 H                  4.60431600   -0.78024300    1.34977800
 H                  2.21144400   -1.33028700    1.11738200
 C                  5.88309900    1.45898800    0.34848400
 C                  6.89230500    0.47985600    0.38198400
 C                  6.25444700    2.81297300    0.43731400
 C                  8.23288200    0.84536200    0.49708100
 H                  6.63157700   -0.57001800    0.28603400
 C                  7.59517900    3.17518700    0.56051300
 H                  5.49051900    3.58511400    0.43966900
 C                  8.58900600    2.19337300    0.58882000
 H                  8.99988100    0.07583800    0.51032500
 H                  7.86276800    4.22530500    0.63988800
 H                  9.63386600    2.47671300    0.68174200
 Ni                -0.19112600   -0.08946100   -0.07888400
 C                 -3.49936400   -1.53942600   -1.62007400
 N                 -3.84408700   -1.62852500   -2.72307300
 H                 -0.20312800    0.23238600   -1.56839000
 H                 -2.52865100    0.30373000    1.08200300
 C                 -4.50236600    4.11393400   -2.86422300
 C                 -3.12376700    3.55931600   -2.47357100
 C                 -3.03321300    3.19698200   -1.00532000
 C                 -3.93882600    3.61576700   -0.10831200
 C                 -5.12614100    4.48332100   -0.44432900
 C                 -5.00021300    5.13204800   -1.83097000
 H                 -5.22182900    3.28582700   -2.93045600
 H                 -2.88265100    2.68396200   -3.09286000
 H                 -3.82542300    3.32499300    0.93695800
 H                 -6.04258600    3.87325600   -0.39658800
 H                 -4.29045200    5.96981300   -1.77796800
 H                 -5.24776800    5.25356400    0.32990600
 H                 -5.96565300    5.55289500   -2.13711800
 H                 -4.44898600    4.56816800   -3.86106000
 H                 -2.34156100    4.30233300   -2.69915600
 O                 -0.54510000   -2.40967600   -2.83743100
 S                  0.16021800   -2.94114400   -1.66408400
 O                 -0.02578300   -2.11603900   -0.39466000
 O                  0.04244300   -4.37529000   -1.37056700
 C                  1.95962400   -2.71511000   -2.08534800
 F                  2.25634800   -3.45228300   -3.16333100
 F                  2.74408900   -3.10954200   -1.07076400
 F                  2.24079600   -1.43235000   -2.36447900
 C                 -0.19082100   -1.51414300    3.99745900
 C                 -0.24608800   -1.47891900    2.59743000
 C                 -0.25299300   -0.25989500    1.90856200
 C                 -0.20973200    0.92956700    2.65538900
 C                 -0.15874000    0.89885300    4.05521000
 C                 -0.14974000   -0.32504800    4.73022500
 H                 -0.17938000   -2.47255900    4.51277700
 H                 -0.26871700   -2.41448500    2.04299800
 H                 -0.20278600    1.89947700    2.15974900
 H                 -0.12184900    1.83065500    4.61597600
 H                 -0.10857300   -0.35127300    5.81638200

78    
IN33a   SCF Done:  E(UM06) =  -2593.42837510
 O                  5.26690400    1.38609900   -0.42234900
 C                  4.34792000    1.13858800    0.33107900
 C                  2.95751000    1.80430800    0.27189200
 O                  4.36942400    0.21658200    1.29569100
 H                  2.54141300    1.80537500    1.28366300
 C                  5.57887600   -0.58636400    1.41592900
 H                  5.78247100   -1.05123600    0.44670800
 H                  6.41180300    0.07988400    1.65976900
 C                  5.32988700   -1.61279600    2.50095800
 H                  6.21244700   -2.25404000    2.60328800
 H                  5.14046100   -1.12935300    3.46513800
 H                  4.46874800   -2.24256700    2.25374100
 C                  2.03719700    0.96250400   -0.64830400
 C                  2.30754200    1.12343200   -2.13903500
 C                  1.65875400    0.04055200   -3.03037200
 H                  1.89429000    0.30147900   -4.07334600
 H                  0.56387100    0.09861400   -2.94195500
 H                  3.39549200    1.11670600   -2.29818000
 C                 -2.70877700    0.88073700    0.76391200
 C                 -4.07410300    0.63526500    0.75349900
 C                 -4.63593700   -0.18424100   -0.24045900
 C                 -3.74852600   -0.71635000   -1.19215600
 C                 -2.39574500   -0.42228300   -1.11504400
 N                 -1.86965900    0.36242600   -0.15329300
 H                 -2.26173000    1.50351400    1.52937700
 H                 -4.68800900    1.06439700    1.53777800
 H                 -4.10570000   -1.33857500   -2.00533700
 H                 -1.70257500   -0.81930700   -1.85035300
 C                 -6.08886200   -0.47298300   -0.28719600
 C                 -6.55862700   -1.71340300   -0.75573700
 C                 -7.02723900    0.48617300    0.13468400
 C                 -7.92516600   -1.98673000   -0.79666300
 H                 -5.85163000   -2.47836100   -1.06319300
 C                 -8.39365900    0.21306600    0.08590300
 H                 -6.68915200    1.45957800    0.47776300
 C                 -8.84752700   -1.02438000   -0.37785200
 H                 -8.26895600   -2.95477200   -1.15077600
 H                 -9.10420400    0.96988600    0.40675500
 H                 -9.91247500   -1.23751500   -0.41196700
 Ni                 0.12897300    0.80715700   -0.17344900
 C                  3.11251400    3.19467900   -0.17146200
 N                  3.24568100    4.29542200   -0.51293200
 H                  2.16296300   -0.08769700   -0.33883400
 C                  3.98376100   -3.05789100   -2.34863700
 C                  3.58213200   -1.69607000   -2.93700900
 C                  2.10678200   -1.38341100   -2.76172900
 C                  1.22811200   -2.34338600   -2.42835700
 C                  1.57878400   -3.79201500   -2.19022100
 C                  2.97312100   -4.14590400   -2.72670100
 H                  4.02965000   -2.97930000   -1.25277700
 H                  4.19356900   -0.90677600   -2.48117500
 H                  0.17408100   -2.08104400   -2.32818600
 H                  1.52570300   -3.99985700   -1.10969100
 H                  2.93017200   -4.23399700   -3.82163100
 H                  0.81692500   -4.43571400   -2.65153800
 H                  3.29103900   -5.12246100   -2.34123200
 H                  4.99138100   -3.32629000   -2.68914300
 H                  3.82223500   -1.66417200   -4.01212000
 O                 -1.25905900   -0.88885200    2.93009600
 S                  0.19129800   -0.84440500    2.69726800
 O                  0.63105500    0.24722100    1.73486600
 O                  1.07800500   -0.93560500    3.86215200
 C                  0.54192700   -2.38646700    1.71341600
 F                  0.25502800   -3.47408000    2.43420100
 F                  1.83019500   -2.44597200    1.33926200
 F                 -0.21339600   -2.40800900    0.59496500
 C                 -0.60031000    4.70514900   -1.53362400
 C                 -0.29141400    3.33934400   -1.52576400
 C                 -0.00203300    2.70587500   -0.31532200
 C                 -0.01250300    3.42502700    0.88376600
 C                 -0.32197300    4.79100300    0.86558500
 C                 -0.61321100    5.43171200   -0.34048600
 H                 -0.82532600    5.19728200   -2.47674700
 H                 -0.27761200    2.79198300   -2.46517400
 H                  0.22140000    2.93987100    1.82779200
 H                 -0.32608100    5.35010800    1.79815600
 H                 -0.84490700    6.49336700   -0.35176900
 H                  1.97176200    2.10866700   -2.48139500

78   
TS18a   SCF Done:  E(UM06) =  -2593.42507427
 O                 -3.73337300   -1.24645300    2.62658500
 C                 -3.43540600   -0.25970500    1.98783200
 C                 -2.00999100    0.07912800    1.50548900
 O                 -4.28196200    0.68897200    1.58177000
 H                 -1.89838000    1.16659300    1.54095300
 C                 -5.68328300    0.52133900    1.95069700
 H                 -6.04342900   -0.41580200    1.51784200
 H                 -5.74221200    0.44456200    3.04023800
 C                 -6.43887800    1.72205700    1.42261500
 H                 -7.49829700    1.62443400    1.68461600
 H                 -6.06050800    2.65108200    1.86226200
 H                 -6.35919100    1.79182000    0.33236000
 C                 -1.81193000   -0.40718000    0.02789700
 C                 -1.57791600   -1.92473600   -0.15375000
 C                 -2.41924300   -2.57540300   -1.28065200
 H                 -2.01929200   -3.58869200   -1.43143900
 H                 -2.25615600   -2.03017200   -2.21547400
 H                 -1.79765300   -2.42666500    0.79690200
 C                  2.61797300   -0.89756200    1.08074900
 C                  3.90019400   -1.42552300    1.13059900
 C                  4.67714000   -1.50251300   -0.03751900
 C                  4.08209100   -1.03079400   -1.22059600
 C                  2.79250900   -0.52173800   -1.19124900
 N                  2.05787100   -0.44971900   -0.06137900
 H                  2.01394900   -0.81937700    1.97772500
 H                  4.29604900   -1.74633400    2.08782900
 H                  4.60791700   -1.07517000   -2.16794200
 H                  2.31993800   -0.15694000   -2.09786900
 C                  6.05345400   -2.05256000   -0.02493300
 C                  7.03290800   -1.55818700   -0.90524600
 C                  6.40821300   -3.08010200    0.86755300
 C                  8.32777000   -2.07516600   -0.89109400
 H                  6.78913300   -0.74670400   -1.58475300
 C                  7.70180600   -3.60047700    0.87493600
 H                  5.66279800   -3.49060300    1.54239400
 C                  8.66645000   -3.09931800   -0.00298200
 H                  9.07412200   -1.67274300   -1.57064300
 H                  7.95464500   -4.40123400    1.56451300
 H                  9.67528000   -3.50292400    0.00590000
 Ni                 0.15782500    0.26595700   -0.15375500
 C                 -1.03481600   -0.50115500    2.43600900
 N                 -0.26341600   -0.97288000    3.16402400
 H                 -2.73516800   -0.12915800   -0.47427500
 C                 -5.81973400   -3.58277300    0.40651400
 C                 -4.35478900   -3.73782300   -0.02681600
 C                 -3.90572700   -2.67238100   -1.00933800
 C                 -4.78946300   -1.88940400   -1.65083100
 C                 -6.28804600   -1.97848800   -1.48804500
 C                 -6.72149500   -3.27976600   -0.79576600
 H                 -5.89324200   -2.76244900    1.13366000
 H                 -3.70419600   -3.72872400    0.85760000
 H                 -4.41932100   -1.14805900   -2.36063800
 H                 -6.64942000   -1.10871900   -0.91569400
 H                 -6.65531700   -4.11019200   -1.51310300
 H                 -6.76725200   -1.89472500   -2.47363700
 H                 -7.77189500   -3.21173300   -0.48639200
 H                 -6.15400600   -4.49173000    0.92200800
 H                 -4.20242200   -4.72532500   -0.49212900
 O                  2.64323500    2.25630500    1.71703500
 S                  1.36533600    2.90670400    1.39065400
 O                  0.24784000    1.94596000    1.03661600
 O                  0.90065800    3.98548600    2.27300200
 C                  1.68489900    3.74667100   -0.23832300
 F                  2.68362300    4.63112600   -0.11506600
 F                  0.59303100    4.39499900   -0.66710800
 F                  2.03507700    2.84780900   -1.17964800
 C                 -1.91350800    2.74815500   -2.70622400
 C                 -1.66720300    2.09993000   -1.49548200
 C                 -1.08405600    0.82393000   -1.49670200
 C                 -0.80518200    0.18193300   -2.71481100
 C                 -1.04985600    0.84556700   -3.92361100
 C                 -1.60579600    2.12569200   -3.92187300
 H                 -2.34772000    3.74476200   -2.69950700
 H                 -1.90884800    2.59163100   -0.55852600
 H                 -0.38857500   -0.82188000   -2.73043900
 H                 -0.81204100    0.35142300   -4.86231000
 H                 -1.80716800    2.63446600   -4.86058600
 H                 -0.51908200   -2.14803300   -0.34920800

78   
IN34a   SCF Done:  E(UM06) =  -2593.49804164 
 O                  0.16690400   -2.96399300   -0.01452700
 C                  1.13120000   -2.64845400   -0.68105100
 C                  1.52803600   -1.20102500   -1.02207000
 O                  1.99438900   -3.50044700   -1.23510200
 H                  1.59313300   -1.12784600   -2.11477900
 C                  1.73999500   -4.92181800   -1.01806000
 H                  1.78540800   -5.11797400    0.05710300
 H                  0.72794200   -5.14412800   -1.36767000
 C                  2.79079700   -5.69516000   -1.78502800
 H                  2.62536700   -6.76811600   -1.63723800
 H                  2.73323500   -5.48295300   -2.85790600
 H                  3.79861600   -5.45147800   -1.43216400
 C                  2.93807100   -0.79780400   -0.43707800
 C                  2.93663800   -0.80589700    1.10425200
 C                  4.33653500   -0.62761200    1.73422000
 H                  4.19238700   -0.53623100    2.82096000
 H                  4.76287900    0.32315000    1.39432500
 H                  2.49797400   -1.74914900    1.45385100
 C                 -4.66494800    0.85408800    0.09102100
 C                 -5.81523400    0.07955700    0.06012600
 C                 -5.72033900   -1.32171500    0.11107000
 C                 -4.42424000   -1.85871800    0.19323300
 C                 -3.32114800   -1.01726800    0.21835200
 N                 -3.42337700    0.32748700    0.16791600
 H                 -4.72618800    1.93775400    0.05931600
 H                 -6.77919600    0.57466600    0.01900800
 H                 -4.26442000   -2.93128300    0.21424900
 H                 -2.31578300   -1.42181800    0.26888400
 C                 -6.92296600   -2.18737800    0.07913600
 C                 -6.94275300   -3.41405600    0.76711300
 C                 -8.06911400   -1.80121600   -0.63910500
 C                 -8.07563500   -4.22658200    0.74067500
 H                 -6.07770300   -3.72200000    1.34719400
 C                 -9.19860300   -2.61842000   -0.66954100
 H                 -8.06857000   -0.86980700   -1.19784200
 C                 -9.20695000   -3.83296000    0.02123300
 H                 -8.07610500   -5.16547300    1.28773300
 H                -10.07094700   -2.30792100   -1.23824000
 H                -10.08863800   -4.46775100   -0.00053700
 Ni                -1.85287700    1.55034100    0.26597000
 C                  0.45257900   -0.30731500   -0.59050800
 N                 -0.40548800    0.39190000   -0.24874100
 H                  3.60282400   -1.59523400   -0.78248400
 C                  5.89459500   -4.23010000    1.58038300
 C                  5.05932000   -3.07595000    2.15485800
 C                  5.31692200   -1.75070900    1.46054600
 C                  6.38879100   -1.57208900    0.67124300
 C                  7.43709400   -2.62310800    0.39492000
 C                  7.35235200   -3.80292400    1.37466300
 H                  5.47111200   -4.53937400    0.61358700
 H                  3.99102400   -3.32750100    2.10095400
 H                  6.53524900   -0.60212400    0.19459500
 H                  7.32883100   -2.98656800   -0.64007400
 H                  7.77790600   -3.50274200    2.34277200
 H                  8.43513100   -2.16475200    0.43831800
 H                  7.95599500   -4.64307700    1.00946200
 H                  5.83466400   -5.10141700    2.24449400
 H                  5.27373400   -2.95749900    3.22949000
 O                 -1.88717700    5.74352900   -0.05981600
 S                 -1.06520700    4.52669200   -0.06974100
 O                 -1.62436300    3.42699500    0.82553900
 O                 -0.57303200    4.03547900   -1.36636200
 C                  0.46814800    4.97615000    0.88468000
 F                  1.22438200    5.82333300    0.17077000
 F                  1.20170800    3.88063900    1.15025600
 F                  0.15058500    5.55928200    2.04637800
 C                  3.40772400    2.92955000   -1.26274600
 C                  2.98270600    1.75937500   -0.62886200
 C                  3.41767000    0.50197300   -1.07404600
 C                  4.29733600    0.44939300   -2.16624400
 C                  4.72855900    1.61733700   -2.79886800
 C                  4.28233500    2.86250400   -2.34940200
 H                  3.04883000    3.89062100   -0.90568900
 H                  2.30862700    1.83568500    0.21768100
 H                  4.64749600   -0.51668300   -2.52348700
 H                  5.41295600    1.55339900   -3.64099200
 H                  4.61413600    3.77309100   -2.84122300
 H                  2.28134200   -0.01150600    1.48163600

54    
TS2b   SCF Done:  E(UM06) =  -1305.83044272 
 O                 -4.01509000   -3.08519000    1.25833500
 C                 -3.30751100   -3.19203400    0.27418700
 C                 -2.74733000   -2.04375500   -0.53910100
 O                 -2.89566200   -4.38241700   -0.21257300
 C                 -3.31954900   -5.55949100    0.51733200
 H                 -2.97510000   -5.47769900    1.55351100
 H                 -4.41388700   -5.59337400    0.52933200
 C                 -2.72790300   -6.76962100   -0.17775200
 H                 -3.03022700   -7.68066700    0.35112700
 H                 -3.07946600   -6.84091800   -1.21294700
 H                 -1.63323100   -6.72405200   -0.18498900
 C                 -3.48749500   -0.71855000   -0.32928500
 H                 -3.48533200   -0.48282300    0.74231000
 C                 -2.88348300    0.43121200   -1.12586800
 C                 -3.25029400    1.80902900   -0.75325300
 H                 -3.95289000    1.89558500    0.07828000
 H                 -3.53612100    2.46147100   -1.57979500
 H                 -2.89376500    0.25024100   -2.20617000
 C                  1.41778800    0.62365600   -1.41230400
 C                  2.74451600    0.22842000   -1.33221800
 C                  3.29833100   -0.13995200   -0.09302200
 C                  2.43817000   -0.07952400    1.01792600
 C                  1.12251800    0.32788400    0.85898200
 N                  0.59852000    0.68174700   -0.33715400
 H                  0.97424700    0.89458600   -2.36482900
 H                  3.33324800    0.18545300   -2.24235900
 H                  2.79403800   -0.32511600    2.01268700
 H                  0.45162100    0.38529900    1.71018400
 C                  4.71006400   -0.56909400    0.03691500
 C                  5.08754500   -1.51931400    1.00340200
 C                  5.70479500   -0.03363500   -0.80164800
 C                  6.41683900   -1.92266800    1.12413700
 H                  4.33353200   -1.96350200    1.64680000
 C                  7.03433000   -0.43432900   -0.67554200
 H                  5.44139900    0.72001000   -1.53807800
 C                  7.39552600   -1.38139900    0.28632400
 H                  6.68704800   -2.66522300    1.87008100
 H                  7.78965800   -0.00150600   -1.32597600
 H                  8.43148900   -1.69491800    0.38250700
 Ni                -1.24335100    1.34438900   -0.48349100
 C                 -2.02504200    3.08039900    0.01209300
 C                 -1.65949300    4.17004000   -0.80696900
 C                 -2.12027400    3.30607500    1.40282100
 C                 -1.33825500    5.41220900   -0.25425800
 H                 -1.62779900    4.04215900   -1.88813800
 C                 -1.79928500    4.54805900    1.95515800
 H                 -2.45187200    2.50039500    2.05625500
 C                 -1.40263800    5.60628800    1.12976200
 H                 -1.04494200    6.23339300   -0.90513900
 H                 -1.86733600    4.69456700    3.03123300
 H                 -1.16289500    6.57572600    1.55906000
 H                 -4.54854700   -0.87887300   -0.59581900
 H                 -1.68978600   -1.93046800   -0.25736400
 H                 -2.74409100   -2.33343700   -1.59694300
 
54    
TS2b-1   SCF Done:  E(UM06) =  -1305.83542308
 O                  1.31460500    3.45816500   -0.97123300
 C                  2.25832500    3.10484600   -0.28698900
 C                  3.67259700    2.89357600   -0.78458800
 O                  2.16718600    2.90793000    1.04604300
 H                  4.31245600    3.63618700   -0.28842700
 C                  0.86724500    3.12433500    1.64492300
 H                  0.52860400    4.13572400    1.39821000
 H                  0.15669100    2.41346600    1.21125700
 C                  1.01090300    2.92959400    3.14134900
 H                  0.04152500    3.09060200    3.62683400
 H                  1.34810900    1.91392600    3.37709400
 H                  1.72893600    3.64076500    3.56447000
 C                  4.23489800    1.48063500   -0.52931100
 H                  4.19494700    1.27591100    0.54757600
 C                  3.52368900    0.38023200   -1.30674100
 C                  3.73361700   -1.01106600   -0.89443800
 H                  4.41885000   -1.15686200   -0.05742900
 H                  3.92929000   -1.72638400   -1.69447500
 H                  3.57223900    0.53298400   -2.39083100
 C                 -0.97784100    0.26064800   -1.54597600
 C                 -2.35845400    0.36265300   -1.45627700
 C                 -3.02584000   -0.10824100   -0.31246700
 C                 -2.22321300   -0.67392000    0.69335100
 C                 -0.84697300   -0.74186900    0.52917000
 N                 -0.21485700   -0.28060900   -0.57076800
 H                 -0.44895800    0.63016900   -2.41863200
 H                 -2.90450300    0.82996000   -2.26877600
 H                 -2.66516900   -1.08560000    1.59442300
 H                 -0.21519700   -1.19218600    1.28803000
 C                 -4.49846800   -0.01341400   -0.17591000
 C                 -5.09243600    0.18461800    1.08353500
 C                 -5.33270700   -0.11680700   -1.30365200
 C                 -6.47784700    0.28035600    1.20965700
 H                 -4.46623700    0.29060400    1.96471700
 C                 -6.71820700   -0.02692900   -1.17455700
 H                 -4.89655400   -0.29309400   -2.28269300
 C                 -7.29584900    0.17369400    0.08185400
 H                 -6.91816300    0.44415200    2.18954600
 H                 -7.34700500   -0.11863800   -2.05604600
 H                 -8.37545900    0.24658400    0.18141700
 Ni                 1.75894400   -0.31816400   -0.77238100
 C                  2.37711200   -2.09217200   -0.02921200
 C                  1.99577200   -3.25874700   -0.72463300
 C                  2.43168700   -2.16767300    1.37975600
 C                  1.63557200   -4.42583600   -0.04674000
 H                  1.98119500   -3.25236200   -1.81414900
 C                  2.07344000   -3.33437500    2.06140600
 H                  2.76947500   -1.30339200    1.95082800
 C                  1.66952100   -4.47023600    1.35151900
 H                  1.33465700   -5.30657100   -0.61091400
 H                  2.11907200   -3.36032300    3.14857300
 H                  1.39910500   -5.38125200    1.87942600
 H                  5.30798500    1.51883600   -0.79065500
 H                  3.67410000    3.11748500   -1.85597600

54    
TS2b-2   SCF Done:  E(UM06) =  -1305.83111628
 O                 -1.28701000   -3.32746900   -0.02488100
 C                 -2.33101400   -3.04506400    0.53461400
 C                 -2.48826100   -2.02084400    1.63677000
 O                 -3.50926000   -3.63059500    0.23136800
 H                 -2.90023100   -2.52976200    2.51864600
 C                 -3.48917100   -4.61406700   -0.83110600
 H                 -3.11105600   -4.14131400   -1.74346300
 H                 -2.79727500   -5.41730700   -0.55720800
 C                 -4.90409400   -5.12744200   -1.00949000
 H                 -4.92455100   -5.87528600   -1.81039000
 H                 -5.27170400   -5.59785300   -0.09084000
 H                 -5.58660800   -4.31456100   -1.28095100
 C                 -3.40889600   -0.84044100    1.24864000
 H                 -3.42225400   -0.14995400    2.10278300
 C                 -2.99002900   -0.09547800   -0.01096700
 C                 -3.37404300    1.31951200   -0.15681200
 H                 -3.95118900    1.73175300    0.67362600
 H                 -3.81571300    1.59357700   -1.11649700
 H                 -3.13232000   -0.68575800   -0.92217100
 C                  1.15562500   -0.12747800   -1.09028800
 C                  2.50343300   -0.45059800   -1.12957600
 C                  3.32247400   -0.20289300   -0.01393500
 C                  2.69579700    0.37464400    1.10471800
 C                  1.34147700    0.67070200    1.06822600
 N                  0.56222200    0.43139100   -0.01104800
 H                  0.51035700   -0.32886500   -1.93894300
 H                  2.90297800   -0.91919000   -2.02243900
 H                  3.26114700    0.62019500    1.99732800
 H                  0.84876700    1.12446500    1.92219500
 C                  4.76683000   -0.53264700   -0.01930800
 C                  5.42081400   -0.93249600    1.16043900
 C                  5.51666700   -0.45200600   -1.20711200
 C                  6.78014000   -1.24351000    1.15070700
 H                  4.85833500   -1.02739000    2.08479500
 C                  6.87689400   -0.75827700   -1.21346200
 H                  5.03888100   -0.12320200   -2.12547000
 C                  7.51391000   -1.15640400   -0.03521900
 H                  7.26501300   -1.56055000    2.07012700
 H                  7.44064200   -0.68030800   -2.13920400
 H                  8.57355200   -1.39703500   -0.04117900
 Ni                -1.32399200    0.97727800   -0.05782500
 C                 -2.12485400    2.77616600   -0.15402600
 C                 -1.94868900    3.45637700   -1.37814500
 C                 -2.01970900    3.52912800    1.03601000
 C                 -1.61469500    4.81244200   -1.40918900
 H                 -2.07484200    2.91570100   -2.31526200
 C                 -1.68677800    4.88527400    1.00515600
 H                 -2.20413100    3.04683500    1.99508900
 C                 -1.47770700    5.53296700   -0.21759300
 H                 -1.46848300    5.31080600   -2.36539800
 H                 -1.59891800    5.44112400    1.93651800
 H                 -1.22792500    6.59058700   -0.24200200
 H                 -4.43547300   -1.23553600    1.15900600
 H                 -1.48735900   -1.65558900    1.88154000

64   
TS2c   SCF Done:  E(UM06) =  -1536.76142906 
 O                 -5.49422200   -2.37641200   -1.34072400
 C                 -4.83208000   -1.64718700   -0.62746400
 C                 -3.50577400   -1.00791000   -1.03849000
 O                 -5.19097200   -1.31840600    0.62925700
 C                 -6.42423000   -1.89982900    1.12313100
 H                 -7.24271100   -1.60435100    0.45918600
 H                 -6.33738600   -2.99050100    1.08750100
 C                 -6.63594700   -1.39642500    2.53654200
 H                 -7.56421100   -1.81727300    2.93936000
 H                 -5.81044900   -1.69778700    3.19079000
 H                 -6.71680500   -0.30405700    2.55795300
 C                 -3.48948000    0.51498500   -0.74630400
 H                 -3.40736300    0.67276200    0.33537100
 C                 -2.39174400    1.27310400   -1.48339400
 C                 -2.12117400    2.65287900   -1.06537000
 H                 -2.76018400    3.04031300   -0.26981200
 H                 -2.00410900    3.38311600   -1.86725600
 H                 -2.44752000    1.14351900   -2.56991500
 C                  1.94071600   -0.07010400   -1.51086600
 C                  3.19466700   -0.63791400   -1.33723100
 C                  3.86397800   -0.50212900   -0.10886000
 C                  3.19913700    0.22988300    0.88960700
 C                  1.94587100    0.76992600    0.63845400
 N                  1.30790000    0.62753800   -0.54232500
 H                  1.40730200   -0.17776500   -2.44978600
 H                  3.63265000   -1.20345200   -2.15276900
 H                  3.66184500    0.40378300    1.85535900
 H                  1.42862400    1.35413300    1.39269000
 C                  5.20091600   -1.09933700    0.12055300
 C                  5.56637500   -1.57811900    1.39171300
 C                  6.13232700   -1.20043100   -0.92848700
 C                  6.82350300   -2.14278500    1.60500900
 H                  4.85477100   -1.53244500    2.21115500
 C                  7.39103500   -1.75994500   -0.71165600
 H                  5.88015400   -0.81549100   -1.91238300
 C                  7.74106400   -2.23438200    0.55517500
 H                  7.08402900   -2.51646000    2.59161800
 H                  8.10097100   -1.81972000   -1.53221500
 H                  8.72131200   -2.67230600    0.72293700
 Ni                -0.52399900    1.31770000   -0.85036400
 C                 -0.53033900    3.19458900   -0.09588300
 C                  0.26331600    4.16869800   -0.73685100
 C                 -0.63886000    3.27221700    1.30994600
 C                  0.95647600    5.13875300   -0.00871600
 H                  0.33952500    4.16703000   -1.82380900
 C                  0.05259800    4.24175700    2.04181800
 H                 -1.28162500    2.56924900    1.83887300
 C                  0.85822800    5.17923300    1.38661900
 H                  1.57016800    5.86991600   -0.53156300
 H                 -0.04512400    4.27176400    3.12544100
 H                  1.38950400    5.93967500    1.95338800
 H                 -4.48452400    0.90475800   -1.02921800
 C                 -2.34699400   -1.79182700   -0.42556100
 C                 -2.08294300   -1.76292300    0.95336000
 C                 -1.53909500   -2.59762100   -1.24108100
 C                 -1.03206000   -2.50596800    1.49512400
 H                 -2.70924100   -1.16572700    1.60901100
 C                 -0.48669600   -3.34240900   -0.70178000
 H                 -1.73703400   -2.64068200   -2.30967500
 C                 -0.22785900   -3.29790000    0.66991900
 H                 -0.84583600   -2.47160000    2.56585200
 H                  0.12682900   -3.95919300   -1.35381600
 H                  0.58751800   -3.87856900    1.09346500
 H                 -3.46242900   -1.14773500   -2.12338900

64   
TS2c-1   SCF Done:  E(UM06) =  -1536.75956479  
 O                 -3.08921600   -2.31639700   -1.22014600
 C                 -3.91542400   -1.78667200   -0.49997200
 C                 -3.66260500   -1.01509700    0.78720200
 O                 -5.23414900   -1.77622800   -0.78925200
 H                 -4.55066900   -1.17491200    1.40809000
 C                 -5.62871800   -2.39241100   -2.04044600
 H                 -5.09147100   -1.90363800   -2.85957100
 H                 -5.33182600   -3.44595300   -2.02332400
 C                 -7.12960900   -2.23259400   -2.17710400
 H                 -7.46200900   -2.68957900   -3.11608100
 H                 -7.65556000   -2.72381400   -1.35111100
 H                 -7.41354300   -1.17457300   -2.19047500
 C                 -3.66691900    0.52596300    0.46557400
 H                 -3.44908800    1.03672400    1.41218300
 C                 -2.73285100    1.02569100   -0.62500800
 C                 -2.37980700    2.45107800   -0.60808000
 H                 -2.82688400    3.03704600    0.19671800
 H                 -2.44902300    2.97610200   -1.56202100
 H                 -3.00118300    0.65392400   -1.61927100
 C                  1.49214000   -0.41764100   -1.43653900
 C                  2.76378100   -0.97151600   -1.47320100
 C                  3.71526900   -0.61191800   -0.50282200
 C                  3.30250600    0.31896400    0.46561700
 C                  2.01241100    0.82984400    0.43400000
 N                  1.10346000    0.47185600   -0.49669500
 H                  0.74411300   -0.69460000   -2.17269900
 H                  2.99910600   -1.69743200   -2.24404500
 H                  3.98711200    0.66780400    1.23133700
 H                  1.68367900    1.56328000    1.16305900
 C                  5.08244400   -1.18445900   -0.50352500
 C                  5.76233500   -1.42507600    0.70407600
 C                  5.72751400   -1.50090100   -1.71268500
 C                  7.04608600   -1.96976000    0.70126400
 H                  5.27443300   -1.21025600    1.65057900
 C                  7.01388400   -2.03911500   -1.71342200
 H                  5.22996200   -1.30102500   -2.65734500
 C                  7.67725200   -2.27722100   -0.50685900
 H                  7.55142300   -2.15912700    1.64450500
 H                  7.50036700   -2.26753800   -2.65791300
 H                  8.67873800   -2.69888100   -0.50808500
 Ni                -0.76961100    1.12853900   -0.46030400
 C                 -0.61621700    3.12317800   -0.16021100
 C                 -0.00009900    3.91112900   -1.15434800
 C                 -0.39993700    3.49289400    1.18523700
 C                  0.83281500    4.98239900   -0.82217100
 H                 -0.17483100    3.68144400   -2.20510100
 C                  0.43291700    4.56398200    1.52148100
 H                 -0.89789000    2.93905000    1.98043100
 C                  1.05785500    5.31329800    0.51890900
 H                  1.30392800    5.56488200   -1.61169700
 H                  0.58706400    4.82026900    2.56803700
 H                  1.69884000    6.15220800    0.77807400
 H                 -4.71414500    0.77018100    0.21907700
 C                 -2.46196800   -1.46060300    1.60641300
 C                 -2.56936000   -1.38281300    3.00556400
 C                 -1.24566800   -1.90361100    1.06301600
 C                 -1.50292200   -1.72644700    3.83786900
 H                 -3.50630700   -1.05023000    3.44826800
 C                 -0.17871400   -2.25886300    1.89568600
 H                 -1.14891400   -2.00084900   -0.01016300
 C                 -0.29831600   -2.16807000    3.28353500
 H                 -1.61742900   -1.65940200    4.91701200
 H                  0.75017500   -2.60838600    1.45122400
 H                  0.53317300   -2.44560200    3.92654200

64   
TS2c-2   SCF Done:  E(UM06) =  -1536.75784793   
 O                 -2.48699300   -2.38182900    2.34514500
 C                 -3.09807200   -1.75850000    1.49713600
 C                 -2.44540400   -1.06916900    0.30274900
 O                 -4.43662700   -1.59880200    1.52322300
 C                 -5.14283400   -2.23393100    2.61917100
 H                 -4.95721900   -3.31203200    2.57870800
 H                 -4.73787000   -1.85696900    3.56355400
 C                 -6.61493700   -1.90860700    2.46721900
 H                 -7.17829400   -2.37462900    3.28360200
 H                 -6.78564000   -0.82712800    2.50566400
 H                 -7.00762700   -2.28974300    1.51810500
 C                 -2.89095000    0.41366400    0.17464600
 H                 -2.81144300    0.87246900    1.17055200
 C                 -2.06938500    1.21631400   -0.82335300
 C                 -2.06426500    2.68536300   -0.69596700
 H                 -2.67137500    3.08566000    0.11877700
 H                 -2.23605500    3.23734400   -1.62148100
 H                 -2.18070000    0.86451800   -1.85265000
 C                  2.15889400    0.34047400   -1.22330000
 C                  3.33993700   -0.37615400   -1.10222800
 C                  3.79927200   -0.77232300    0.16670100
 C                  3.00268200   -0.39788000    1.26355600
 C                  1.83470700    0.32174600    1.06309300
 N                  1.39918000    0.69680700   -0.16185200
 H                  1.78683000    0.63880900   -2.19804100
 H                  3.88300900   -0.64455700   -2.00218600
 H                  3.29787200   -0.64334900    2.27807200
 H                  1.21539200    0.62062700    1.90267600
 C                  5.05233500   -1.54361400    0.33917000
 C                  5.18026600   -2.48648600    1.37556200
 C                  6.14238100   -1.34932000   -0.52888000
 C                  6.35961000   -3.21293300    1.53602400
 H                  4.34372500   -2.67091200    2.04335700
 C                  7.32272600   -2.07294700   -0.36331300
 H                  6.07681000   -0.60870100   -1.32062700
 C                  7.43568500   -3.00866200    0.66827900
 H                  6.43522300   -3.94393800    2.33657000
 H                  8.15703200   -1.90093300   -1.03803300
 H                  8.35509800   -3.57374100    0.79530100
 Ni                -0.21869500    1.78462900   -0.38244300
 C                 -0.52191400    3.71961600   -0.20157900
 C                  0.05290500    4.51524100   -1.21577200
 C                 -0.47119400    4.20517900    1.12326900
 C                  0.70832000    5.71057400   -0.91043100
 H                 -0.01529900    4.19334800   -2.25405000
 C                  0.18312300    5.40090700    1.42824600
 H                 -0.95169700    3.64103500    1.92139300
 C                  0.78004900    6.15739100    0.41346600
 H                  1.15728300    6.29927600   -1.70782600
 H                  0.22089900    5.74832200    2.45870400
 H                  1.28118300    7.09257600    0.64984500
 H                 -3.96415500    0.42389100   -0.07704100
 C                 -2.65323400   -1.87932700   -0.97538000
 C                 -1.54945400   -2.45212300   -1.62399600
 C                 -3.92710700   -2.06706600   -1.53585000
 C                 -1.70846600   -3.18714100   -2.80194000
 H                 -0.55623800   -2.31862900   -1.20185800
 C                 -4.08851400   -2.80181500   -2.71182400
 H                 -4.79746300   -1.64206100   -1.04554800
 C                 -2.97996800   -3.36512000   -3.35056500
 H                 -0.83793200   -3.62073400   -3.28802000
 H                 -5.08358900   -2.93569200   -3.12913300
 H                 -3.10734400   -3.93717300   -4.26602900
 H                 -1.37543300   -1.07928700    0.52859800

64   
TS2c-3   SCF Done:  E(UM06) =  -1536.75960898 
 O                 -2.21403200   -2.17796800   -1.55836400
 C                 -3.02268100   -1.39301500   -1.09881600
 C                 -2.91719700   -0.75881400    0.28549400
 O                 -4.12168500   -0.99344100   -1.76898500
 C                 -4.31973100   -1.56271700   -3.08806300
 H                 -3.45082000   -1.32082000   -3.70807700
 H                 -4.37685400   -2.65192800   -2.99556800
 C                 -5.59678500   -0.97676100   -3.65543700
 H                 -5.77100000   -1.38374600   -4.65796400
 H                 -6.45958700   -1.22799300   -3.02874300
 H                 -5.52900600    0.11381000   -3.73452200
 C                 -3.04626300    0.78761100    0.22758500
 H                 -2.87506100    1.15647000    1.24771900
 C                 -2.07825800    1.46077300   -0.73727500
 C                 -1.64790500    2.83641500   -0.46219800
 H                 -2.08466700    3.29793700    0.42524300
 H                 -1.66607100    3.51936700   -1.31254300
 H                 -2.32459400    1.27789100   -1.78803500
 C                  1.85972600   -0.61381200   -1.11931000
 C                  3.03344100   -1.35114400   -1.06023800
 C                  4.02864800   -1.01631900   -0.12594700
 C                  3.75822200    0.08025900    0.71085700
 C                  2.55863000    0.76744500    0.59277900
 N                  1.60815500    0.43599400   -0.30644400
 H                  1.07951000   -0.86735300   -1.82946200
 H                  3.15463200   -2.19657900   -1.72875500
 H                  4.48672800    0.41883300    1.43966300
 H                  2.34072100    1.62335900    1.22353700
 C                  5.29617600   -1.77896500   -0.02948400
 C                  5.94374600   -1.94486000    1.20823800
 C                  5.87781600   -2.35415300   -1.17393000
 C                  7.13358000   -2.66645900    1.29791600
 H                  5.50140900   -1.53025200    2.10946500
 C                  7.07079600   -3.07018300   -1.08296400
 H                  5.40792900   -2.21896200   -2.14380100
 C                  7.70234000   -3.23063800    0.15309500
 H                  7.61344500   -2.79293000    2.26466800
 H                  7.50982900   -3.49868100   -1.97988200
 H                  8.63058800   -3.79112200    0.22356900
 Ni                -0.13431000    1.38245100   -0.42468300
 C                  0.14175000    3.31812600    0.07842800
 C                  0.86713700    4.11026900   -0.83636600
 C                  0.34004300    3.57054600    1.45325400
 C                  1.78577200    5.06823900   -0.40095900
 H                  0.70937600    3.97432400   -1.90579900
 C                  1.25640500    4.53048700    1.89250000
 H                 -0.23787400    3.01314700    2.18980300
 C                  1.98821700    5.28241000    0.96707400
 H                  2.33976700    5.65566300   -1.13064200
 H                  1.39292800    4.69860200    2.95909800
 H                  2.69483400    6.03533600    1.30688000
 H                 -4.09212200    1.03312800   -0.01700500
 C                 -3.89086900   -1.40173400    1.26998600
 C                 -3.39121500   -2.07301800    2.39580400
 C                 -5.28350300   -1.32112000    1.10637200
 C                 -4.25280700   -2.64551400    3.33481000
 H                 -2.31528500   -2.14657900    2.53795600
 C                 -6.14650600   -1.89318700    2.04328000
 H                 -5.69427900   -0.81664200    0.23767900
 C                 -5.63563800   -2.55758900    3.16161400
 H                 -3.84178400   -3.16037800    4.19968000
 H                 -7.22149800   -1.82039300    1.89726200
 H                 -6.30906800   -3.00265200    3.88958100
 H                 -1.90131000   -0.99564100    0.61542600

63   
TS2d   SCF Done:  E(UM06) =  -1572.95449434
 O                 -4.60606100   -2.15081900    1.58586000
 C                 -4.51730600   -1.68462400    0.46682600
 C                 -3.30116800   -0.95415500   -0.09885700
 O                 -5.50497400   -1.73309200   -0.44461400
 C                 -6.74496300   -2.35862400   -0.02104400
 H                 -6.53146500   -3.38905000    0.27980600
 H                 -7.12801700   -1.82250700    0.85297800
 C                 -7.70954400   -2.29847700   -1.18777200
 H                 -8.65875300   -2.76465400   -0.90040800
 H                 -7.91048200   -1.26205500   -1.48013400
 H                 -7.31235900   -2.83515100   -2.05627900
 C                 -3.52609000    0.57960800   -0.13919500
 H                 -3.45549900    0.95529100    0.88793200
 C                 -2.53843100    1.30354500   -1.04595000
 C                 -2.22973100    2.70941600   -0.76039900
 H                 -2.76388100    3.14607900    0.08488500
 H                 -2.22924900    3.38333800   -1.61821000
 H                 -2.71318700    1.09165500   -2.10640000
 C                  1.96729900    0.76870600    0.60315700
 C                  3.21681600    0.18291300    0.75081400
 C                  3.75886700   -0.59207100   -0.28924700
 C                  2.97521100   -0.72159600   -1.44922500
 C                  1.73394000   -0.10572700   -1.52094500
 N                  1.21926500    0.63171200   -0.51227700
 H                  1.54172000    1.38410000    1.38919200
 H                  3.77161200    0.35374400    1.66722300
 H                  3.31499000   -1.31792800   -2.28920900
 H                  1.11447600   -0.20492800   -2.40661700
 C                  5.08681800   -1.23927100   -0.16913200
 C                  5.92013500   -1.38690400   -1.29273700
 C                  5.54086900   -1.72073900    1.07214100
 C                  7.16972400   -1.99491500   -1.17664800
 H                  5.60169000   -1.00116100   -2.25688200
 C                  6.78802100   -2.33435700    1.18452900
 H                  4.90403200   -1.63831100    1.94818900
 C                  7.60774900   -2.47220300    0.06139300
 H                  7.80410400   -2.09017900   -2.05375100
 H                  7.11715700   -2.70952800    2.14978000
 H                  8.58061300   -2.94797300    0.15040100
 Ni                -0.61145300    1.38752200   -0.64546500
 C                 -0.53004400    3.31465200   -0.06078700
 C                  0.17709400    4.21821400   -0.88120000
 C                 -0.45378000    3.51018000    1.33567700
 C                  0.96674100    5.23252500   -0.33402900
 H                  0.10867000    4.12544700   -1.96465000
 C                  0.33512700    4.52411300    1.88582000
 H                 -1.02772700    2.86503900    1.99979500
 C                  1.05370800    5.38939100    1.05370800
 H                  1.51073300    5.90734500   -0.99223000
 H                  0.38140600    4.64562700    2.96638100
 H                  1.66062500    6.18421300    1.47993400
 H                 -4.56299100    0.74944200   -0.46952200
 C                 -2.08212900   -1.31968500    0.74137500
 O                 -1.74386700   -0.76202800    1.76556800
 O                 -1.43799500   -2.38133200    0.21997500
 C                 -0.29742900   -2.87598400    0.96826800
 H                  0.42940900   -2.06528400    1.07495700
 H                 -0.63563300   -3.16537600    1.96836700
 C                  0.27837900   -4.05134400    0.20484700
 H                  0.62104800   -3.74507500   -0.78977200
 H                  1.13600300   -4.45766100    0.75291000
 H                 -0.46370200   -4.84875200    0.08846300
 H                 -3.15162200   -1.31570000   -1.12079100
 
63   
TS2d-1   SCF Done:  E(UM06) =  -1572.95064053
 O                 -2.08875400   -2.10244900   -1.12365700
 C                 -3.17730600   -1.72136500   -0.73911300
 C                 -3.46979600   -1.08752200    0.61684700
 O                 -4.29692300   -1.78281700   -1.47984100
 C                 -4.15526300   -2.30210300   -2.82846500
 H                 -3.43310100   -1.68158700   -3.36811300
 H                 -3.75482300   -3.31909400   -2.77158000
 C                 -5.52394300   -2.26933700   -3.47745600
 H                 -5.45157300   -2.65742000   -4.49972400
 H                 -6.23809800   -2.88921000   -2.92441200
 H                 -5.91328900   -1.24651700   -3.52512200
 C                 -3.76074500    0.43564200    0.48293600
 H                 -3.69170100    0.86030200    1.49130400
 C                 -2.87769000    1.22181600   -0.47609600
 C                 -2.58970700    2.62772800   -0.16958600
 H                 -3.02552400    3.00351100    0.75835400
 H                 -2.73936900    3.33304200   -0.98839600
 H                 -3.12602700    1.04058300   -1.52685800
 C                  1.74390800    0.92300400   -1.26476500
 C                  3.02112900    0.39417400   -1.38117700
 C                  3.52413100   -0.45759600   -0.38224700
 C                  2.67157800   -0.71934300    0.70390800
 C                  1.40443100   -0.15484900    0.74788700
 N                  0.92837200    0.65801400   -0.22087000
 H                  1.34476800    1.58241800   -2.02839800
 H                  3.60898000    0.63085500   -2.26169400
 H                  2.99584700   -1.34417700    1.52937600
 H                  0.72971100   -0.35324100    1.57343300
 C                  4.88113300   -1.04739200   -0.47054500
 C                  5.14436000   -2.32852900    0.04767400
 C                  5.93518400   -0.33934300   -1.07595200
 C                  6.42057600   -2.88376600   -0.03980100
 H                  4.34107400   -2.90502400    0.49741600
 C                  7.21191200   -0.89423600   -1.15767500
 H                  5.76138300    0.66126900   -1.46103500
 C                  7.45948200   -2.16884600   -0.64143200
 H                  6.60132200   -3.87921100    0.35694300
 H                  8.01530600   -0.32738700   -1.62042900
 H                  8.45405100   -2.60158000   -0.70768100
 Ni                -0.93669700    1.33226000   -0.18561600
 C                 -0.83598800    3.30834900    0.24589700
 C                 -0.26446900    4.15597800   -0.72657700
 C                 -0.57735400    3.61295000    1.59989100
 C                  0.57346600    5.21559100   -0.36977900
 H                 -0.48411000    3.98567000   -1.78046900
 C                  0.26000500    4.67081700    1.96098400
 H                 -1.03931600    3.01132500    2.38185100
 C                  0.84542100    5.47663600    0.97752300
 H                  1.00898200    5.84463200   -1.14405700
 H                  0.45111300    4.87300200    3.01330200
 H                  1.48996900    6.30596500    1.25797200
 H                 -4.81941500    0.51270400    0.18772500
 C                 -2.34735400   -1.41990800    1.59266500
 O                 -1.58228000   -0.62362200    2.10580100
 O                 -2.34014800   -2.73362500    1.86698400
 C                 -1.32006200   -3.20986200    2.78260900
 H                 -0.33703400   -2.99342300    2.35260000
 H                 -1.41002600   -2.66101800    3.72517800
 C                 -1.53492100   -4.69762900    2.97254800
 H                 -1.44755700   -5.23286000    2.02085900
 H                 -0.77698100   -5.09065500    3.65951800
 H                 -2.52330300   -4.90176300    3.39856700
 H                 -4.37021600   -1.57673700    1.00837100

63   
TS2d-2   SCF Done:  E(UM06) =  -1572.95019603
 O                 -3.80441500   -3.50586400    0.68471000
 C                 -3.03056500   -2.59551800    0.90976200
 C                 -2.42836000   -1.67228700   -0.14314200
 O                 -2.62376300   -2.24497000    2.14327200
 C                 -3.18603700   -3.00194100    3.24753400
 H                 -4.27576800   -2.90238300    3.22191000
 H                 -2.93851700   -4.05887900    3.10845000
 C                 -2.59844300   -2.44818100    4.52946200
 H                 -3.00470100   -2.99990500    5.38469200
 H                 -1.50790600   -2.55223900    4.54064300
 H                 -2.84979800   -1.38908800    4.65359900
 C                 -3.26402800   -0.37435600   -0.27345600
 H                 -3.40206300    0.02723900    0.73805400
 C                 -2.61868500    0.68051400   -1.16204800
 C                 -2.97356600    2.09296300   -0.93346800
 H                 -3.69805100    2.27018100   -0.13587900
 H                 -3.22720900    2.66321600   -1.82840600
 H                 -2.60139600    0.39434100   -2.21631500
 C                  1.66047500    0.71908700   -1.34134500
 C                  2.98117000    0.32166700   -1.19726900
 C                  3.53210300    0.15317400    0.08543500
 C                  2.67730500    0.41168500    1.17165300
 C                  1.36751800    0.80811600    0.94778400
 N                  0.84558400    0.96605000   -0.29023800
 H                  1.21884300    0.83700700   -2.32545500
 H                  3.56723500    0.11903000   -2.08734300
 H                  3.03233300    0.32948000    2.19339700
 H                  0.70079600    1.01739500    1.77817600
 C                  4.93649300   -0.27543300    0.28186800
 C                  5.29736800   -1.07722900    1.38014400
 C                  5.94001400    0.11129500   -0.62511000
 C                  6.61958000   -1.48041200    1.56337600
 H                  4.53579400   -1.41026900    2.07934600
 C                  7.26256900   -0.28822000   -0.43672700
 H                  5.68913900    0.75014200   -1.46697900
 C                  7.60752200   -1.08630900    0.65722700
 H                  6.87689800   -2.10817500    2.41226400
 H                  8.02532300    0.02996300   -1.14228600
 H                  8.63806700   -1.39896700    0.80208400
 Ni                -0.98612200    1.62690100   -0.55023400
 C                 -1.74935500    3.42003500   -0.27118300
 C                 -1.32918300    4.40488200   -1.19068900
 C                 -1.88695100    3.79976100    1.08171300
 C                 -0.99716100    5.69353300   -0.76580600
 H                 -1.26305900    4.15800500   -2.24943700
 C                 -1.55607400    5.08873100    1.50631000
 H                 -2.26043400    3.07853600    1.80741600
 C                 -1.10531900    6.04085400    0.58524800
 H                 -0.66071900    6.43142200   -1.49125400
 H                 -1.65844400    5.35442500    2.55653500
 H                 -0.85719700    7.04680900    0.91396300
 H                 -4.26239900   -0.66466600   -0.63894100
 C                 -2.34083400   -2.43478300   -1.46102700
 O                 -3.12341100   -2.34339100   -2.38384800
 O                 -1.26652200   -3.24637400   -1.46695700
 C                 -1.09099600   -4.07579800   -2.64432100
 H                 -1.97554800   -4.71015300   -2.76020900
 H                 -1.02124800   -3.42722700   -3.52332000
 C                  0.16860600   -4.89431800   -2.44626200
 H                  0.08762700   -5.53513600   -1.56144100
 H                  0.32903900   -5.53501500   -3.32075700
 H                  1.04509800   -4.24737000   -2.32932600
 H                 -1.41551100   -1.40760100    0.17363600

66    
IN1h   SCF Done:  E(UM06) =  -1609.08900362
 C                 -2.74107400   -1.52017200   -0.25880700
 C                 -3.31368400   -1.53086500   -1.68148800
 H                 -2.88432200   -2.40216400   -2.19685900
 C                 -3.05353500   -0.27932900   -2.55751700
 H                 -3.57886200    0.57969600   -2.12288600
 C                 -1.59094000    0.04571700   -2.74660700
 C                 -1.18441400    1.34989500   -3.04167800
 H                 -1.92006100    2.14113100   -3.18228700
 H                 -0.21284700    1.54305200   -3.49190400
 H                 -0.93858100   -0.79654500   -2.97755500
 C                  1.74132400   -0.14978600   -1.83067000
 C                  3.07911400   -0.50390700   -1.70966100
 C                  3.74669800   -0.31161200   -0.48828400
 C                  2.98873800    0.24394300    0.55472100
 C                  1.65455600    0.57323100    0.34610600
 N                  1.01882800    0.38278100   -0.82673800
 H                  1.22403800   -0.29888900   -2.77257200
 H                  3.58698900   -0.94562600   -2.56070900
 H                  3.43465400    0.44971400    1.52202800
 H                  1.06615800    1.02187300    1.13783200
 C                  5.17508500   -0.66989200   -0.31285600
 C                  5.65418200   -1.13386200    0.92546500
 C                  6.08175600   -0.55133300   -1.38141400
 C                  6.99753600   -1.47118300    1.08819800
 H                  4.96794200   -1.25408000    1.75889000
 C                  7.42597700   -0.88359300   -1.21525500
 H                  5.73878300   -0.17216900   -2.33974700
 C                  7.88877500   -1.34610100    0.01934000
 H                  7.34696200   -1.83652400    2.05014600
 H                  8.11354100   -0.77493100   -2.04976200
 H                  8.93597100   -1.60636300    0.14768500
 Ni                -1.00564400    1.04499300   -1.02248000
 C                 -1.00704500    2.80303500   -0.03152000
 C                  0.11300500    3.65582300    0.12014200
 C                 -2.21910800    3.34035500    0.47267400
 C                  0.04589500    4.91649800    0.72719000
 H                  1.08660700    3.32651500   -0.24727200
 C                 -2.31219000    4.59879400    1.08170200
 H                 -3.13717600    2.75314500    0.39573500
 C                 -1.17306800    5.39741600    1.21411600
 H                  0.94434300    5.52642500    0.81733200
 H                 -3.27241800    4.95555000    1.45302800
 H                 -1.23388600    6.37557800    1.68681700
 H                 -3.53931600   -0.48405400   -3.52285200
 N                 -2.06399600   -0.53217800    0.20449600
 C                 -1.58167500   -0.61050200    1.55213300
 C                 -2.08816900    0.28010200    2.50580100
 C                 -0.57303000   -1.51497800    1.91296100
 C                 -1.59770800    0.25527700    3.81315200
 H                 -2.86037200    0.98633200    2.21923900
 C                 -0.08311500   -1.52843300    3.21962700
 H                 -0.17635300   -2.20070800    1.16999800
 C                 -0.59372700   -0.64589500    4.17588900
 H                 -2.00143700    0.94777800    4.54710100
 H                  0.69954900   -2.23291700    3.48955600
 H                 -0.21120800   -0.65935100    5.19282800
 O                 -3.02983500   -2.56605800    0.53291700
 C                 -3.29641500   -3.90221900    0.01464100
 H                 -4.26277900   -3.91508900   -0.49601800
 H                 -2.50830200   -4.16732800   -0.69806400
 C                 -3.30160000   -4.84009700    1.20420000
 H                 -3.49654800   -5.86062600    0.85647600
 H                 -2.33658300   -4.82566000    1.72077800
 H                 -4.08619100   -4.56207800    1.91545200
 C                 -4.76935400   -1.74915400   -1.61666200
 N                 -5.92173500   -1.88575500   -1.59349600

45    
IN2h   SCF Done:  E(UM06) =  -1129.97588654
 C                  2.08596100   -0.22035500   -0.03874900
 C                  2.58997900   -1.66417400   -0.10787600
 H                  2.98136400   -1.82771100   -1.12222900
 C                  1.53419700   -2.76148000    0.18635000
 H                  1.22061600   -2.69459600    1.23327800
 C                  0.33692200   -2.70998400   -0.72777000
 C                 -0.91305800   -3.13975800   -0.33094700
 H                 -1.08747200   -3.52009700    0.67523000
 H                 -1.67904500   -3.37672800   -1.06398300
 H                  0.54527500   -2.58815700   -1.79216800
 Ni                -0.85113000   -1.07614200   -0.13429300
 C                 -2.78520100   -0.61779400   -0.10441900
 C                 -3.48554900   -0.20959400   -1.26593500
 C                 -3.55071800   -0.61280400    1.08753200
 C                 -4.83161700    0.17648400   -1.24778800
 H                 -2.96794700   -0.19358300   -2.22670700
 C                 -4.89569300   -0.22550600    1.12666800
 H                 -3.08614300   -0.92290600    2.02488700
 C                 -5.54477400    0.17159000   -0.04590200
 H                 -5.32447700    0.48050400   -2.17030400
 H                 -5.43901800   -0.23672000    2.07054700
 H                 -6.59098400    0.46929400   -0.02386200
 H                  2.05844700   -3.72024900    0.07017900
 N                  0.83938000    0.04412400    0.15805600
 C                  0.43448300    1.42325400    0.25652600
 C                  0.17027900    1.96409800    1.51934300
 C                  0.23674000    2.19373500   -0.89548100
 C                 -0.28410400    3.27999800    1.62718900
 H                  0.32089200    1.35337200    2.40517900
 C                 -0.22170000    3.50661300   -0.77789900
 H                  0.43685500    1.76176900   -1.87210000
 C                 -0.48203100    4.05440000    0.48137400
 H                 -0.48631100    3.69685800    2.61016700
 H                 -0.37663800    4.10127000   -1.67425100
 H                 -0.84079300    5.07622300    0.56818900
 O                  2.95319400    0.78589000   -0.15390400
 C                  4.30051000    0.65337000   -0.70376600
 H                  4.95907400    0.25772800    0.07242700
 H                  4.27862300   -0.03980400   -1.54972700
 C                  4.73262100    2.03829000   -1.13861500
 H                  4.73504800    2.73076600   -0.29067400
 H                  5.74977000    1.98363400   -1.54211000
 H                  4.06972500    2.43268500   -1.91538800
 C                  3.71260800   -1.85552800    0.82520600
 N                  4.57349200   -2.05095700    1.57831500

45    
TS1h   SCF Done:  E(UM06) =  -1129.93527955
 C                  1.87564700   -0.54189000   -0.00153300
 C                  1.86900900   -2.07612000   -0.09829500
 H                  2.29183100   -2.32379900   -1.08306300
 C                  0.50527000   -2.84790900    0.03802000
 H                  0.16341700   -2.74471100    1.07519600
 C                 -0.57009600   -2.38450700   -0.91419100
 C                 -1.98152300   -2.37276900   -0.49575400
 H                 -2.21698400   -2.88041100    0.44404300
 H                 -2.67669000   -2.67392200   -1.28060300
 H                 -0.38758800   -2.60086000   -1.96893900
 Ni                -0.97442300   -0.55768100   -0.25178100
 C                 -2.93540200   -0.76881900   -0.13529300
 C                 -3.54874800   -0.10807200   -1.22116800
 C                 -3.53432800   -0.64880500    1.13596100
 C                 -4.68072000    0.69004300   -1.03292400
 H                 -3.13944800   -0.22825400   -2.22377600
 C                 -4.66912900    0.14309800    1.32476800
 H                 -3.10789100   -1.18432600    1.98302500
 C                 -5.24332300    0.81804200    0.24116200
 H                 -5.13209300    1.20146400   -1.88050800
 H                 -5.10878500    0.23389200    2.31576200
 H                 -6.13133700    1.42787000    0.38703200
 H                  0.78487800   -3.90892700   -0.08812400
 N                  0.79798800    0.16143400    0.08401100
 C                  0.88057400    1.59442500    0.15696300
 C                  0.59321200    2.23139700    1.37005800
 C                  1.16491000    2.35497000   -0.98524500
 C                  0.60211900    3.62560400    1.44062800
 H                  0.36686100    1.63182000    2.24750300
 C                  1.16399900    3.74832100   -0.90594400
 H                  1.37783100    1.85333500   -1.92502700
 C                  0.88533400    4.38898300    0.30483800
 H                  0.38342700    4.11411300    2.38650400
 H                  1.38296200    4.33379500   -1.79512600
 H                  0.88580400    5.47396100    0.36157900
 O                  3.06206300    0.08239500    0.03713500
 C                  4.22852900   -0.41786300   -0.68404400
 H                  4.59358400   -1.33204500   -0.20951800
 H                  3.93246200   -0.63768300   -1.71522500
 C                  5.27473000    0.67578000   -0.63141800
 H                  5.55442200    0.89777300    0.40369400
 H                  6.17045600    0.34243400   -1.16709600
 H                  4.90728400    1.59328800   -1.10218900
 C                  2.79037000   -2.62188100    0.91153400
 N                  3.46920500   -3.09358700    1.72726100

45    
IN3h   SCF Done:  E(UM06) =  -1129.97479016
 C                  1.56589400   -0.82891500    0.03710500
 C                  1.07220000   -2.28240800   -0.04473300
 H                  1.45418900   -2.69513600   -0.99091000
 C                 -0.46549800   -2.54817100    0.00570100
 H                 -0.83271800   -2.20263400    0.98171000
 C                 -1.23932100   -1.88338400   -1.13146500
 C                 -2.77173000   -2.04511700   -0.98152700
 H                 -3.08085500   -2.92924400   -0.39833200
 H                 -3.23036300   -2.14849700   -1.97425600
 H                 -0.90094600   -2.30727700   -2.08933000
 Ni                -1.11226600    0.04907100   -0.60527100
 C                 -3.30762500   -0.78038000   -0.32196100
 C                 -3.27914600    0.43880400   -1.05271600
 C                 -3.77163000   -0.74886400    1.00515000
 C                 -3.68031100    1.64394400   -0.44488900
 H                 -3.06960700    0.42182100   -2.12171900
 C                 -4.17075300    0.45181800    1.59999100
 H                 -3.82019500   -1.67682500    1.57051200
 C                 -4.11320200    1.65262200    0.88356000
 H                 -3.68077000    2.56255300   -1.02651600
 H                 -4.52281300    0.45118200    2.62874000
 H                 -4.42331300    2.58355000    1.35077600
 H                 -0.56597500   -3.64978800    0.01961800
 N                  0.76024400    0.17647000    0.02749000
 C                  1.27784400    1.51291900    0.10213800
 C                  1.08931500    2.25151600    1.27670400
 C                  1.88643600    2.11061700   -1.01067300
 C                  1.52006000    3.57842900    1.33962900
 H                  0.61083900    1.78142100    2.13151600
 C                  2.30681200    3.43927500   -0.94015500
 H                  2.02060400    1.53481700   -1.92201900
 C                  2.12770500    4.17788600    0.23346400
 H                  1.37609400    4.14358700    2.25672700
 H                  2.77663400    3.89750700   -1.80658800
 H                  2.45690300    5.21205300    0.28375800
 O                  2.88225700   -0.60851800    0.17613700
 C                  3.88799500   -1.49180000   -0.40509100
 H                  3.92059300   -2.43060000    0.15303500
 H                  3.61348200   -1.69936000   -1.44454500
 C                  5.21309900   -0.76342600   -0.31925100
 H                  5.47438200   -0.55052400    0.72259200
 H                  5.99822200   -1.39507500   -0.74948700
 H                  5.18052700    0.17955900   -0.87448900
 C                  1.69500100   -3.05640300    1.04331400
 N                  2.13570300   -3.68542500    1.91421600

68    
TS2h   SCF Done:  E(UM06) =  -2325.25214051
 C                  2.30595800    0.90590600   -0.48323300
 C                  1.59518200    2.20738000   -0.11775700
 H                  0.67113100    1.90905400    0.38463500
 C                  1.19225900    3.06269200   -1.36587000
 H                  0.58864800    2.41453500   -2.00796200
 C                  0.41936200    4.30014100   -0.99459100
 C                 -0.84615500    4.52907200   -1.34871700
 H                 -1.42104800    3.81048700   -1.92857400
 H                 -1.35437100    5.44910500   -1.06959400
 H                  0.95878400    5.04701700   -0.41161800
 Ni                -0.23570900   -0.63328300    0.41106400
 C                 -0.13798800    0.00679600    2.28862900
 C                 -0.62658500    1.22969100    2.79087300
 C                  0.52185300   -0.82531900    3.21984700
 C                 -0.46278300    1.60575900    4.13049400
 H                 -1.15215500    1.91618000    2.12982900
 C                  0.69393100   -0.46243100    4.56171200
 H                  0.91784400   -1.79097900    2.89973600
 C                  0.19992200    0.76031000    5.02359800
 H                 -0.85483300    2.56103300    4.47544400
 H                  1.21093400   -1.13454900    5.24470500
 H                  0.32801200    1.04879600    6.06439700
 H                  2.09178200    3.34508700   -1.92304000
 N                  1.66054500   -0.21020700   -0.38596500
 C                  2.34254900   -1.41648800   -0.77756100
 C                  2.93007500   -2.22653400    0.20076800
 C                  2.37036300   -1.80683500   -2.12175300
 C                  3.54530100   -3.42511100   -0.16937700
 H                  2.91132400   -1.91010000    1.23976600
 C                  2.99000700   -3.00463100   -2.48277700
 H                  1.90795500   -1.17310200   -2.87360200
 C                  3.57792600   -3.81820900   -1.50936700
 H                  4.00384800   -4.04799800    0.59406900
 H                  3.01285100   -3.30107800   -3.52811600
 H                  4.05809000   -4.75028200   -1.79397400
 C                 -2.27097500   -4.17564800    0.83401100
 C                 -2.21095500   -2.74505100    1.41014600
 C                 -1.79244900   -1.76546200    0.35120900
 C                 -1.31355600   -2.08859800   -0.89837500
 C                 -0.99641900   -3.53493200   -1.25345000
 C                 -1.03996400   -4.46703000   -0.03364600
 H                 -3.17913300   -4.28753800    0.22619000
 H                 -3.18678500   -2.44764300    1.80649200
 H                 -1.37890800   -1.38488500   -1.72240500
 H                 -1.74220100   -3.86860200   -1.99289800
 H                 -0.13001300   -4.33310600    0.56899100
 O                 -3.17942700   -0.57280400    0.27811500
 S                 -2.86514300    0.85402000   -0.18567900
 O                 -3.50306300    1.89527100    0.61487500
 O                 -1.41255600    0.99441000   -0.49974600
 C                 -3.68458100    0.94411600   -1.85917100
 F                 -3.46793900    2.15277700   -2.38793000
 F                 -4.99628900    0.74647200   -1.73178400
 F                 -3.17693800    0.01575000   -2.67642900
 H                 -0.02210200   -3.59761700   -1.75249900
 H                 -1.04592500   -5.51005200   -0.37157000
 H                 -2.34522700   -4.89011500    1.66212500
 H                 -1.51099200   -2.69500200    2.25262200
 O                  3.57925400    0.87483900   -0.86996100
 C                  4.35550000    2.01604500   -1.34245300
 H                  4.14339200    2.89898200   -0.73806700
 H                  4.06282500    2.20549400   -2.37957400
 C                  5.81549600    1.62717800   -1.24023700
 H                  6.02514300    0.72835700   -1.82899500
 H                  6.43077000    2.44689600   -1.62715900
 H                  6.09857000    1.44336100   -0.19872100
 C                  2.36141300    2.97837100    0.87276200
 N                  2.94411700    3.60021900    1.66099200

68    
IN4h   SCF Done:  E(UM06) =  -2325.25606188
 C                 -1.92640100   -0.18987700   -1.20417200
 C                 -3.31432600   -0.12386200   -1.81805600
 H                 -3.28506700   -0.76109300   -2.71130000
 C                 -3.79014500    2.35955700   -1.22736100
 C                 -4.93787400    2.93561600   -0.86500600
 H                 -5.88455400    2.67487000   -1.33514300
 H                 -4.97197000    3.69452100   -0.08703700
 H                 -2.85941200    2.65261600   -0.74249700
 Ni                 0.40799500   -0.20872700    0.01419400
 C                  0.30969300    1.75337000    0.41766700
 C                  0.32198600    2.76008000   -0.56127300
 C                  0.29683200    2.15596400    1.76340600
 C                  0.32044200    4.11758900   -0.21288000
 H                  0.34372200    2.49578400   -1.61726600
 C                  0.30033100    3.51099800    2.12174900
 H                  0.28879300    1.41267700    2.56054400
 C                  0.30941000    4.49676200    1.13210900
 H                  0.33348500    4.87701100   -0.99267500
 H                  0.29701700    3.79283300    3.17297200
 H                  0.31087700    5.54928000    1.40569900
 N                 -1.55400000   -0.35450900    0.01547200
 C                 -2.40683400   -0.50827100    1.15461100
 C                 -2.90508100    0.61924800    1.81738000
 C                 -2.68543500   -1.79662400    1.62777000
 C                 -3.71069900    0.44867700    2.94425600
 H                 -2.66604600    1.61036000    1.45161900
 C                 -3.49354700   -1.95245200    2.75323400
 H                 -2.28271500   -2.65755600    1.10688000
 C                 -4.00810100   -0.83290600    3.41275200
 H                 -4.10689200    1.32272600    3.45327500
 H                 -3.72243000   -2.95181300    3.11225300
 H                 -4.63722900   -0.95926100    4.28932100
 C                  1.40591100   -4.30535600   -1.16923600
 C                  0.76970200   -2.91390600   -1.38387100
 C                  0.55364200   -2.19329300   -0.07761200
 C                  0.58622500   -2.79883300    1.11222700
 C                  0.85226700   -4.28559900    1.29754100
 C                  0.71750400   -5.05608600   -0.02355000
 H                  2.47002900   -4.17562900   -0.92971400
 H                  1.40915800   -2.31773600   -2.04697000
 H                  0.43593800   -2.22956400    2.03364500
 H                  1.86318000   -4.41976800    1.71308400
 H                 -0.34826000   -5.18259700   -0.26455900
 O                  3.13467900   -0.25670600    1.86183500
 S                  3.48620100   -0.27944500    0.43526400
 O                  4.39397400   -1.32823800   -0.04463700
 O                  2.28487300   -0.08115900   -0.49301200
 C                  4.39747900    1.31359900    0.12038700
 F                  3.67796500    2.36342700    0.53175400
 F                  4.65384800    1.45358400   -1.18680900
 F                  5.55928000    1.30291700    0.78813300
 H                  0.16264000   -4.69101400    2.05113200
 H                  1.13862200   -6.06364900    0.08450600
 H                  1.35471300   -4.88277700   -2.10143500
 H                 -0.19245300   -3.02778700   -1.90939600
 O                 -0.87594600    0.03081200   -2.02132700
 C                 -0.86272700   -0.35349400   -3.44134100
 H                 -1.69107800    0.14300700   -3.94995100
 H                 -0.99377400   -1.43745300   -3.49204800
 C                  0.46630000    0.08537000   -4.01448600
 H                  1.30318300   -0.38027100   -3.48573600
 H                  0.50836000   -0.21995600   -5.06590000
 H                  0.57689700    1.17344400   -3.96813300
 C                 -3.68142100    1.32647500   -2.31279700
 H                 -4.62787900    1.23475500   -2.85432700
 H                 -2.91531800    1.62221000   -3.03771700
 C                 -4.40031400   -0.66532200   -0.99418200
 N                 -5.33800200   -1.07752700   -0.44989100

68    
IN5h  SCF Done:  E(UM06) =  -2325.29604786 
 C                 -2.54979500    0.98248000   -0.51339000
 C                 -2.46261200    1.57705500   -1.92285400
 H                 -3.16558700    1.02026300   -2.56077000
 C                 -1.07468500    1.57228500   -2.60236600
 H                 -0.36741800    2.16430700   -2.01788500
 C                 -0.53633200    0.20313100   -2.89262100
 C                  0.77479200   -0.07988700   -3.00297700
 H                  1.54726500    0.66766100   -2.84288900
 H                  1.09798000   -1.04664400   -3.37028900
 H                 -1.26667300   -0.56853100   -3.13339200
 Ni                 0.37735300   -0.56311100   -0.57545400
 C                  2.04905400   -1.54019900   -0.35136100
 C                  2.85744400   -2.09617800   -1.34688300
 C                  2.54942900   -1.44993500    0.95703000
 C                  4.15916400   -2.51878000   -1.04975200
 H                  2.49514000   -2.21331100   -2.36301300
 C                  3.84890800   -1.87084100    1.25155600
 H                  1.93697200   -1.04208700    1.75753700
 C                  4.65999900   -2.40761100    0.24775100
 H                  4.77619700   -2.94035800   -1.84000600
 H                  4.22434500   -1.77813200    2.26805900
 H                  5.66930300   -2.73930700    0.47709900
 H                 -1.20634800    2.08747300   -3.56343500
 N                 -1.60503000    0.29708200    0.02561500
 C                 -1.80621600   -0.13040600    1.38774200
 C                 -2.75494700   -1.10705800    1.71661800
 C                 -0.98966600    0.41675300    2.38443500
 C                 -2.88832600   -1.52730400    3.03986900
 H                 -3.38115700   -1.53321700    0.93864500
 C                 -1.12951200   -0.01305300    3.70785800
 H                 -0.26047800    1.17632700    2.12249900
 C                 -2.07540400   -0.98410500    4.04024400
 H                 -3.62864100   -2.28301700    3.28887400
 H                 -0.49762200    0.42088200    4.47821200
 H                 -2.18157400   -1.31523800    5.06955300
 O                  3.20684000    1.84425100   -1.20288200
 S                  2.09784400    2.35986900   -0.38275600
 O                  1.52437700    3.65947200   -0.77112200
 O                  1.03539700    1.33901600   -0.04574500
 C                  2.83222500    2.66223600    1.29927100
 F                  3.41648900    1.55439600    1.77580300
 F                  1.87677700    3.03993800    2.16513500
 F                  3.75330300    3.63313900    1.23244700
 C                 -0.70810700   -4.62956300   -1.68901800
 C                 -0.43949200   -3.12234800   -1.86629000
 C                 -0.12722700   -2.44695000   -0.54823200
 C                 -0.35770200   -3.03811700    0.63208200
 C                 -1.06286900   -4.36975800    0.78913900
 C                 -1.67159300   -4.87651900   -0.52436100
 H                  0.24240600   -5.14387000   -1.49046800
 H                  0.38733700   -2.98379000   -2.57197500
 H                 -0.02098000   -2.57596800    1.55818000
 H                 -0.33347300   -5.10081700    1.17409400
 H                 -2.61622700   -4.34852400   -0.72112300
 H                 -1.83347900   -4.28517900    1.56751800
 H                 -1.91640300   -5.94237600   -0.43983800
 H                 -1.10792600   -5.04123900   -2.62422900
 H                 -1.31638400   -2.64810700   -2.33105800
 O                 -3.64744000    1.28133400    0.20029600
 C                 -4.98234600    1.25802400   -0.39575400
 H                 -5.07383900    2.04973900   -1.14304600
 H                 -5.12274300    0.28572700   -0.88018100
 C                 -5.96939700    1.46558200    0.73302200
 H                 -6.98696800    1.44334500    0.32758500
 H                 -5.87645400    0.67791000    1.48733800
 H                 -5.81077900    2.43617900    1.21422800
 C                 -2.93500900    2.97352600   -1.89054400
 N                 -3.27616300    4.08213300   -1.90349400

68    
TS3h   SCF Done:  E(UM06) =  -2325.26014316
 C                 -1.94486400   -1.30025800   -0.86861300
 C                 -2.12503000   -0.79723600   -2.30487600
 H                 -1.93684800   -1.65883100   -2.96399600
 C                 -1.20232200    0.36316700   -2.75284000
 H                 -1.45821200    1.28077100   -2.22052100
 C                  0.26108700    0.05633800   -2.63641500
 C                  1.23179700    1.09210000   -2.64081000
 H                  0.87381300    2.11371700   -2.54610600
 H                  2.08149700    0.97742200   -3.30234800
 H                  0.57267800   -0.90913200   -3.03685600
 Ni                 0.78055600   -0.02996100   -0.64857100
 C                  2.46281900    1.04981200   -1.07236700
 C                  3.68327100    0.46388900   -1.48616000
 C                  2.52081800    2.25273900   -0.34110500
 C                  4.90372200    1.03107700   -1.14617200
 H                  3.66973300   -0.43398000   -2.09712100
 C                  3.75464400    2.81057200    0.01456100
 H                  1.60744400    2.74905100   -0.04064900
 C                  4.94668700    2.20636300   -0.38100300
 H                  5.82623600    0.55936000   -1.47523700
 H                  3.77264400    3.73094100    0.59301800
 H                  5.90216900    2.64952100   -0.11332700
 H                 -1.44108700    0.54055200   -3.81182200
 N                 -0.87714300   -1.07242500   -0.17301300
 C                 -0.83459600   -1.62654700    1.16393100
 C                 -0.68526500   -3.00500900    1.35721100
 C                 -0.90829800   -0.76681900    2.26262600
 C                 -0.60710000   -3.51979400    2.65062400
 H                 -0.62797800   -3.66649200    0.49850000
 C                 -0.82729500   -1.29214100    3.55548700
 H                 -1.03945100    0.29641900    2.10568500
 C                 -0.67524500   -2.66486400    3.75531600
 H                 -0.49162500   -4.59082700    2.79470800
 H                 -0.88895600   -0.61963200    4.40697000
 H                 -0.61291100   -3.06801300    4.76240900
 O                 -1.95463700    3.49866300   -0.85897200
 S                 -1.60724100    2.60226900    0.25898600
 O                 -2.70990300    1.83436700    0.86562200
 O                 -0.35381000    1.80880100    0.02477200
 C                 -1.03933100    3.73438200    1.61905100
 F                  0.00438000    4.47879500    1.21281300
 F                 -0.65279400    3.02297100    2.69159500
 F                 -2.02514200    4.56165700    1.99286900
 C                  3.26046600   -3.61078000   -0.73284200
 C                  2.10554400   -2.65150000   -1.08716900
 C                  1.99535600   -1.49134700   -0.11960900
 C                  2.63042000   -1.48474800    1.05864700
 C                  3.46278500   -2.63945100    1.58919400
 C                  3.27189700   -3.92233500    0.76781400
 H                  4.21537000   -3.14245600   -1.01107700
 H                  2.24560200   -2.27914300   -2.11264800
 H                  2.57624400   -0.60915200    1.70907100
 H                  4.52595700   -2.34634500    1.58724200
 H                  2.31733500   -4.39140200    1.04412000
 H                  3.20940500   -2.82284000    2.64292000
 H                  4.06123400   -4.64662200    1.00642900
 H                  3.17441300   -4.53263100   -1.32326100
 H                  1.15457800   -3.20717900   -1.10703200
 O                 -2.92803000   -1.99287500   -0.30088200
 C                 -3.93251900   -2.78066900   -1.01845300
 H                 -4.81439400   -2.15321900   -1.15619400
 H                 -3.54095600   -3.07692100   -1.99528600
 C                 -4.24530900   -3.98968500   -0.16077700
 H                 -5.03823900   -4.56997700   -0.64612800
 H                 -3.36810000   -4.63288300   -0.03984900
 H                 -4.59935600   -3.68382000    0.82877600
 C                 -3.50938400   -0.36246900   -2.55469400
 N                 -4.57477600    0.02316400   -2.80232200

68   
IN6h  SCF Done:  E(UM06) =  -2325.33362355 
 C                  2.70656800    0.22200100   -1.15052600
 C                  2.05216200    0.46211400   -2.51534800
 H                  2.16832200    1.53069900   -2.74869800
 C                  0.55077900    0.09265400   -2.64773600
 H                  0.43256700   -0.98986100   -2.54378400
 C                 -0.41177800    0.84755500   -1.73037300
 C                 -1.87218800    0.69761700   -2.18167600
 H                 -2.20947400   -0.33464600   -2.03627400
 H                 -1.88365500    0.86166800   -3.27276800
 H                 -0.12835100    1.89781300   -1.64246700
 Ni                -0.07699200   -0.09113000   -0.04416000
 C                 -2.85986900    1.65894500   -1.55077900
 C                 -2.76021000    3.03998600   -1.78339800
 C                 -3.91636900    1.19332100   -0.75647100
 C                 -3.67767000    3.93085000   -1.22308500
 H                 -1.96222000    3.42135500   -2.41747500
 C                 -4.83834000    2.08131500   -0.19470700
 H                 -4.01730600    0.12659300   -0.57541400
 C                 -4.72066300    3.45369100   -0.42328500
 H                 -3.58436400    4.99631700   -1.41867300
 H                 -5.65012900    1.69786000    0.41843200
 H                 -5.43832800    4.14539500    0.01015600
 H                  0.28148500    0.33053300   -3.68745100
 N                  2.00086500   -0.14853000   -0.13824300
 C                  2.61186000   -0.36073300    1.14442000
 C                  3.26888600    0.67069600    1.83050100
 C                  2.46611800   -1.61685600    1.74494300
 C                  3.78298100    0.43710100    3.10567500
 H                  3.37384700    1.64711700    1.36922600
 C                  2.99231100   -1.84355000    3.01880500
 H                  1.93697600   -2.40533900    1.22070500
 C                  3.65059200   -0.82023300    3.70306600
 H                  4.29030600    1.24095200    3.63246100
 H                  2.87890800   -2.82314300    3.47502400
 H                  4.05442500   -0.99777600    4.69598100
 O                 -0.90454700   -4.46059600   -0.71089500
 S                 -1.02051700   -3.23592900    0.08945700
 O                 -0.61195300   -3.29069600    1.50243200
 O                 -0.50404100   -2.01548900   -0.64968200
 C                 -2.84711300   -2.88315800    0.15121500
 F                 -3.33365000   -2.66028200   -1.07945700
 F                 -3.08900900   -1.78765000    0.89905100
 F                 -3.50443900   -3.91420400    0.69192200
 C                 -0.37978100    3.77907200    1.98257100
 C                  0.19514400    2.82159800    0.91812900
 C                 -0.43748000    1.45695500    0.98607700
 C                 -1.21125500    1.05385800    2.00836200
 C                 -1.45451300    1.88508600    3.25639700
 C                 -0.49871800    3.08182100    3.34278500
 H                 -1.37462400    4.11695600    1.66116700
 H                  0.05198400    3.26005300   -0.07778400
 H                 -1.70750100    0.08055000    1.98758800
 H                 -2.50030300    2.23094400    3.24615700
 H                  0.49441200    2.73119100    3.65767600
 H                 -1.35800500    1.24494000    4.14349300
 H                 -0.84678400    3.78536100    4.10911100
 H                  0.25432700    4.67164200    2.05485600
 H                  1.28291600    2.72538200    1.05043200
 O                  4.02169500    0.37670400   -1.01080900
 C                  4.88830700    1.06497000   -1.96619200
 H                  5.13962500    0.36925000   -2.76913000
 H                  4.35857900    1.92603400   -2.38336100
 C                  6.12556400    1.49667800   -1.20657700
 H                  6.81626300    1.98473300   -1.90314100
 H                  5.87695400    2.20565400   -0.41040800
 H                  6.63417200    0.63333800   -0.76575200
 C                  2.77438300   -0.28833500   -3.55736400
 N                  3.29562500   -0.89366100   -4.39879800

68    
IN7h   SCF Done:  E(UM06) =  -2325.29606782
 C                  2.73314000   -0.80057500   -0.41251500
 C                  2.74341300   -1.40396000   -1.82146400
 H                  3.40197400   -0.78102500   -2.44467600
 C                  1.37744100   -1.53319200   -2.53483800
 H                  0.70622900   -2.16882600   -1.95346400
 C                  0.72695100   -0.22448400   -2.87133600
 C                 -0.59779100   -0.08338400   -3.05380100
 H                 -1.28989500   -0.90911000   -2.91507800
 H                 -1.01371000    0.83818100   -3.44483300
 H                  1.38916600    0.61545200   -3.07881600
 Ni                -0.32007200    0.50775300   -0.57956700
 C                  0.08073400    2.41495200   -0.71680400
 C                  0.38197000    3.14695000    0.44229500
 C                  0.26122200    3.04250600   -1.95894500
 C                  0.90504900    4.44088400    0.36229900
 H                  0.20575600    2.71919800    1.42360300
 C                  0.78163700    4.34089700   -2.04071600
 H                  0.00159200    2.53853200   -2.88343800
 C                  1.11024300    5.04398900   -0.88153000
 H                  1.14004200    4.97978800    1.27739000
 H                  0.91984800    4.79912800   -3.01750900
 H                  1.50698600    6.05402200   -0.94427700
 H                  1.57925100   -2.05562600   -3.47958600
 N                  1.70649900   -0.20129100    0.08355600
 C                  1.80644700    0.24709800    1.45037200
 C                  2.65540900    1.29858200    1.82102500
 C                  0.98772800   -0.36103200    2.41059800
 C                  2.68726200    1.73177800    3.14622000
 H                  3.28001400    1.77565300    1.07274400
 C                  1.02550400    0.08192100    3.73643200
 H                  0.33525000   -1.17720500    2.11887600
 C                  1.87277700    1.12692500    4.10897900
 H                  3.34876400    2.54751400    3.42577900
 H                  0.39208300   -0.39918700    4.47697100
 H                  1.90060200    1.46804200    5.14016200
 O                 -3.04499600   -1.88720700   -1.22942000
 S                 -1.95116400   -2.42866800   -0.40478600
 O                 -1.44798600   -3.76796400   -0.74837700
 O                 -0.82895800   -1.45171500   -0.13050700
 C                 -2.67976900   -2.63798300    1.29490400
 F                 -3.22651600   -1.49537800    1.73496700
 F                 -1.72884100   -3.01141700    2.16712000
 F                 -3.63132200   -3.58076700    1.27324000
 C                 -4.47188900    1.67934000   -1.02372500
 C                 -3.00287300    1.60863700   -1.49704200
 C                 -2.06386800    1.34913500   -0.34785900
 C                 -2.40687300    1.48685500    0.93761400
 C                 -3.80444500    1.86258800    1.39542100
 C                 -4.61800900    2.49825300    0.26141100
 H                 -4.83170200    0.65784900   -0.84362800
 H                 -2.92296600    0.82098400   -2.25095500
 H                 -1.67583200    1.32747400    1.73078000
 H                 -4.31810500    0.96516500    1.77250700
 H                 -4.25986800    3.52255000    0.08556900
 H                 -3.72880700    2.54876300    2.25013800
 H                 -5.67348200    2.57412700    0.55151000
 H                 -5.08734200    2.09948200   -1.82929800
 H                 -2.71745300    2.54844400   -1.99260200
 O                  3.82290900   -0.96331000    0.34633400
 C                  5.17808100   -1.14699900   -0.16939000
 H                  5.38056900   -2.21893700   -0.21353400
 H                  5.25358800   -0.72419300   -1.17498800
 C                  6.12131100   -0.44826500    0.78903100
 H                  7.15224400   -0.61372200    0.45601500
 H                  5.93409100    0.62988500    0.81643100
 H                  6.01786900   -0.85130700    1.80161000
 C                  3.33839800   -2.75148500   -1.78365000
 N                  3.77222500   -3.82720000   -1.79341800

68    
TS4h   SCF Done:  E(UM06) =  -2325.26752405
 C                  2.26814200   -0.87946200   -0.89683600
 C                  1.91692100   -1.11407800   -2.37011300
 H                  2.44527900   -0.35318300   -2.96391100
 C                  0.40548100   -1.04471400   -2.70385500
 H                 -0.12554400   -1.81362200   -2.13997600
 C                 -0.19625100    0.31793300   -2.51075800
 C                 -1.58898500    0.52545400   -2.40436100
 H                 -2.23097000   -0.33632400   -2.24689500
 H                 -2.03384400    1.32384200   -2.98875200
 H                  0.38976500    1.14805300   -2.90783700
 Ni                -0.27127100    0.71547800   -0.47417700
 C                  0.53619900    2.44442400    0.03095500
 C                  0.26119300    3.04640200    1.26984500
 C                  1.46692000    3.07370600   -0.80890400
 C                  0.90204000    4.22737700    1.66180500
 H                 -0.46625400    2.59900300    1.94620400
 C                  2.10802100    4.26023800   -0.42669100
 H                  1.71225600    2.64337100   -1.77928300
 C                  1.82800000    4.84049200    0.81242300
 H                  0.67366700    4.67046800    2.62920200
 H                  2.82514200    4.72832900   -1.09860200
 H                  2.32331000    5.76078000    1.11247100
 H                  0.31564700   -1.30924300   -3.76727900
 N                  1.46683300   -0.26344400   -0.09292200
 C                  1.87929700   -0.12292700    1.28653300
 C                  2.91342300    0.75186800    1.64302300
 C                  1.20373500   -0.84959500    2.27164400
 C                  3.26986300    0.89308100    2.98317600
 H                  3.42374700    1.32478400    0.87617200
 C                  1.56941200   -0.70116800    3.61288500
 H                  0.40264700   -1.52057500    1.98683700
 C                  2.59993300    0.16764200    3.97358500
 H                  4.07164000    1.57509200    3.25324300
 H                  1.04312200   -1.27174800    4.37353800
 H                  2.88020100    0.28129100    5.01726900
 O                 -3.26134000   -2.21918400   -0.85847500
 S                 -1.99609200   -2.49153200   -0.14686000
 O                 -1.18297600   -3.61419800   -0.64811300
 O                 -1.20172900   -1.25758700    0.17505500
 C                 -2.52955400   -3.01540700    1.55500300
 F                 -3.25126500   -2.04618700    2.14033700
 F                 -1.46156600   -3.27075900    2.33008300
 F                 -3.27894900   -4.12459800    1.49274500
 C                 -3.52406400    3.59563500   -1.46890700
 C                 -2.06468700    3.13925400   -1.30268500
 C                 -1.99117000    1.70667800   -0.79498900
 C                 -3.01838500    1.18225500   -0.07976700
 C                 -4.27256800    1.93829100    0.28511500
 C                 -4.27025900    3.41332900   -0.14257700
 H                 -4.01718400    3.01210100   -2.26015400
 H                 -1.51146300    3.25121100   -2.24229100
 H                 -2.99695400    0.14286600    0.22353500
 H                 -5.10982100    1.40389700   -0.19402500
 H                 -3.77332300    4.02036700    0.62635800
 H                 -4.45490800    1.84095600    1.36494200
 H                 -5.30128900    3.77936300   -0.21684300
 H                 -3.54526200    4.64625100   -1.78384100
 H                 -1.56817900    3.80142100   -0.58671900
 O                  3.40925200   -1.36674200   -0.41281100
 C                  4.63229600   -1.55961000   -1.19527900
 H                  4.68822600   -2.61510200   -1.46696000
 H                  4.59043500   -0.95412600   -2.10432000
 C                  5.79786700   -1.15191000   -0.31712600
 H                  6.73132200   -1.34170300   -0.85925800
 H                  5.75368800   -0.08833600   -0.06254400
 H                  5.81247700   -1.73697200    0.60789700
 C                  2.39938900   -2.42778200   -2.82715800
 N                  2.73210700   -3.46373200   -3.22866000

68    
IN8h   SCF Done:  E(UM06) =  -2325.33246592
 C                  2.23476500    1.08300000   -1.15442500
 C                  1.46765600    1.10787500   -2.48169100
 H                  1.20614200    2.15517000   -2.69344800
 C                  0.17627700    0.24919500   -2.52548700
 H                  0.43505700   -0.80145700   -2.35176500
 C                 -0.97408600    0.70670500   -1.63307100
 C                 -2.27646600   -0.04020800   -1.94285600
 H                 -2.12742400   -1.12055900   -1.83546600
 H                 -2.46450700    0.13190800   -3.01917100
 H                 -1.10625300    1.78775300   -1.66944300
 Ni                -0.31169200    0.12034400    0.11878800
 C                 -0.95808800    1.73712400    0.90541600
 C                 -1.71125700    1.49843500    2.06711300
 C                 -0.61283500    3.05662300    0.58414300
 C                 -2.08656300    2.55909800    2.90347300
 H                 -2.01218100    0.48709400    2.33586600
 C                 -0.99008200    4.11563700    1.41678500
 H                 -0.03774500    3.27431900   -0.31369200
 C                 -1.72833500    3.86854600    2.57805200
 H                 -2.66415600    2.35558700    3.80211800
 H                 -0.70694900    5.13331900    1.15742200
 H                 -2.02582100    4.69234600    3.22174200
 H                 -0.18686000    0.30102500   -3.56285500
 N                  1.70489900    0.53316800   -0.11768400
 C                  2.40291500    0.50672500    1.13782700
 C                  2.66805200    1.68360700    1.85161200
 C                  2.74496200   -0.73652600    1.68296300
 C                  3.28569700    1.61072600    3.10008900
 H                  2.38375400    2.64402400    1.43472100
 C                  3.36999000   -0.79787500    2.93053200
 H                  2.51722700   -1.64341700    1.13392300
 C                  3.64170800    0.37223300    3.64236000
 H                  3.48788600    2.52593900    3.65006800
 H                  3.63877000   -1.76560400    3.34521300
 H                  4.12285000    0.32076200    4.61513000
 O                 -1.70698600   -3.62580600   -0.66655600
 S                 -0.33268500   -3.14625900   -0.45860900
 O                  0.56556400   -3.12417200   -1.62480100
 O                 -0.26038100   -1.88242300    0.38057800
 C                  0.43420900   -4.36203300    0.72157200
 F                 -0.22752700   -4.37183000    1.88480800
 F                  1.71549000   -4.04215600    0.96055500
 F                  0.39542000   -5.59082200    0.19212100
 C                 -5.46247400    1.98805500   -0.93183900
 C                 -4.00282800    1.80448300   -1.37594800
 C                 -3.50664200    0.38527600   -1.17146900
 C                 -4.16104800   -0.48510200   -0.38498400
 C                 -5.40877100   -0.15796200    0.39740700
 C                 -5.69723400    1.35021500    0.44215800
 H                 -6.12853100    1.51640100   -1.66853800
 H                 -3.89480400    2.07630300   -2.43637200
 H                 -3.78788900   -1.50659100   -0.30487800
 H                 -6.26275000   -0.69195000   -0.05034000
 H                 -5.03161700    1.82643200    1.17535600
 H                 -5.31802000   -0.55936000    1.41664200
 H                 -6.72502000    1.52800000    0.78228100
 H                 -5.71569100    3.05540600   -0.91262800
 H                 -3.35852600    2.50373200   -0.82222400
 O                  3.45338100    1.60797700   -1.06837100
 C                  4.04336000    2.52003500   -2.04810200
 H                  4.49366300    1.92352000   -2.84380700
 H                  3.26281700    3.16009500   -2.46987500
 C                  5.08506900    3.33805500   -1.31328000
 H                  5.57225700    4.01362300   -2.02509100
 H                  4.62974000    3.93870800   -0.51934500
 H                  5.85048100    2.69103900   -0.87298600
 C                  2.33388600    0.64990700   -3.58137200
 N                  2.97657800    0.26462300   -4.46701600

55   
IN3a-4   SCF Done:  E(UM06) =  -1398.04676211
 O                  2.03652600   -0.92071500    0.53061000
 C                  2.19921000   -1.85050000   -0.25265800
 C                  2.93047100   -3.13047000    0.20067900
 O                  1.76734800   -1.73870800   -1.49727200
 H                  2.50111900   -3.99435300   -0.31929700
 C                  1.93794900   -2.78688500   -2.50768200
 H                  2.99780800   -3.04629700   -2.57323800
 H                  1.36194200   -3.66337000   -2.19659200
 C                  1.42677200   -2.22484600   -3.81643200
 H                  1.53719000   -2.98615200   -4.59642200
 H                  0.36805400   -1.95593400   -3.74257800
 H                  1.99867300   -1.33981500   -4.11265500
 C                  2.82108700   -3.36564300    1.73236900
 H                  3.50716000   -4.18799400    1.97154000
 H                  3.16757400   -2.47668200    2.26504000
 C                  1.42486800   -3.74025600    2.14984000
 C                  0.72704200   -3.11803300    3.10209500
 H                  1.12667000   -2.25810300    3.63650400
 H                 -0.26387400   -3.45842900    3.39384400
 H                  0.99362000   -4.60631700    1.64483000
 C                 -1.13589200   -0.35383100    0.84615600
 C                 -2.50115700   -0.60431300    0.80728800
 C                 -3.33864600    0.18833500    0.00409500
 C                 -2.71516100    1.21132600   -0.72990200
 C                 -1.34215100    1.39805400   -0.63209400
 N                 -0.54584500    0.63374200    0.14277100
 H                 -0.47815800   -0.96909000    1.45206700
 H                 -2.90198500   -1.42995700    1.38582800
 H                 -3.29364600    1.88137100   -1.35732000
 H                 -0.84766600    2.19327300   -1.18071100
 C                 -4.80188900   -0.04325200   -0.06150600
 C                 -5.51631700    0.18983700   -1.25041000
 C                 -5.50709400   -0.50140800    1.06606600
 C                 -6.89208100   -0.03106100   -1.30954600
 H                 -4.98958000    0.52159200   -2.14061200
 C                 -6.88362500   -0.71680800    1.00650900
 H                 -4.97963600   -0.66454400    2.00160800
 C                 -7.58127000   -0.48376500   -0.18151400
 H                 -7.42492700    0.14616900   -2.23994600
 H                 -7.41245700   -1.06066200    1.89143500
 H                 -8.65362800   -0.65331700   -0.22768400
 Ni                 1.45519400    1.04952000    0.24959300
 C                  4.33588600   -3.02837700   -0.21754600
 N                  5.44886600   -2.94611800   -0.53647800
 C                  3.67301000    4.69765300   -0.19429800
 C                  3.27208600    3.35585500   -0.20182500
 C                  1.97986400    2.93207200    0.20360700
 C                  1.11878600    3.97820900    0.62089400
 C                  1.50136800    5.32474300    0.63372800
 C                  2.78623600    5.69327500    0.22457300
 H                  4.67821100    4.96641100   -0.51646500
 H                  3.99935500    2.61561400   -0.53782100
 H                  0.10635200    3.73721300    0.94810600
 H                  0.79729100    6.08760800    0.96390600
 H                  3.09086200    6.73775100    0.23237800

55    
IN3a-5   SCF Done:  E(UM06) =  -1398.04900749
 O                  1.65502000   -2.26538900   -1.12564100
 C                  2.62539800   -1.62127300   -0.78442700
 C                  3.01136700   -1.52265900    0.70594500
 O                  3.37144500   -1.01756600   -1.71786800
 H                  3.83423400   -0.82356100    0.87083600
 C                  4.53841900   -0.20450200   -1.41226300
 H                  4.23168100    0.64448400   -0.79358900
 H                  5.26720000   -0.81136900   -0.86643400
 C                  5.10782900    0.26689200   -2.73532500
 H                  5.99285900    0.88508600   -2.54791100
 H                  5.40409300   -0.58232700   -3.36013900
 H                  4.37561900    0.86913800   -3.28313500
 C                  3.41025200   -2.93364800    1.23914500
 H                  3.53549900   -2.84773200    2.32523000
 H                  2.57999700   -3.61982300    1.04773900
 C                  4.67807300   -3.43696600    0.60466400
 C                  4.73750300   -4.45859400   -0.25268400
 H                  3.84685100   -5.01110300   -0.54698700
 H                  5.67991700   -4.78495900   -0.68643900
 H                  5.59321300   -2.90923300    0.87671200
 C                 -2.15910600    0.37372600    1.69733500
 C                 -3.49440800    0.13730700    1.40082400
 C                 -3.87417400   -0.18021200    0.08527700
 C                 -2.84496200   -0.24035600   -0.86904200
 C                 -1.53246900    0.01369200   -0.49097800
 N                 -1.18197900    0.31894500    0.77228000
 H                 -1.84829900    0.60696100    2.71165300
 H                 -4.22663900    0.17621400    2.20020300
 H                 -3.05994000   -0.46006100   -1.90934200
 H                 -0.72737400   -0.01977200   -1.21791900
 C                 -5.28884800   -0.43948900   -0.27661000
 C                 -5.61455400   -1.37276000   -1.27707800
 C                 -6.33404100    0.24253100    0.37209600
 C                 -6.94496000   -1.61847500   -1.61525600
 H                 -4.82465200   -1.92749800   -1.77507500
 C                 -7.66353600   -0.00044100    0.02831800
 H                 -6.10553100    0.98525800    1.13108100
 C                 -7.97417900   -0.93262700   -0.96505100
 H                 -7.17720300   -2.35068300   -2.38385500
 H                 -8.45708400    0.54340900    0.53365900
 H                 -9.01056100   -1.12294800   -1.23061400
 Ni                 0.77324100    0.69409000    1.31840100
 C                  1.83819300   -0.99521200    1.45634900
 N                  1.03735100   -1.06901600    2.34619700
 C                  3.08746500    4.11310600    0.18292300
 C                  2.62482700    2.93216500    0.77710600
 C                  1.38438700    2.33627800    0.43690700
 C                  0.63712500    3.02314300   -0.54791800
 C                  1.08382600    4.20417900   -1.15199500
 C                  2.31589000    4.75522100   -0.78910700
 H                  4.04796900    4.53197100    0.47887900
 H                  3.25777500    2.46531800    1.53319800
 H                 -0.33060000    2.62865100   -0.85788800
 H                  0.47041200    4.69569000   -1.90553200
 H                  2.66859100    5.67233600   -1.25578500

55    
IN3a-6   SCF Done:  E(UM06) =  -1398.05913392 
 O                 -0.72874400    3.41955000    1.64572100
 C                 -1.38302400    3.50436200    0.63028900
 C                 -2.60656400    2.59020500    0.36620100
 O                 -1.05645200    4.43025800   -0.28199200
 H                 -3.45715200    3.24334500    0.12871700
 C                 -1.84063300    4.72096600   -1.47446800
 H                 -1.81503500    3.85710500   -2.14402300
 H                 -2.87785700    4.92250500   -1.18787900
 C                 -1.21344000    5.93519000   -2.12919400
 H                 -1.77420500    6.18548200   -3.03651900
 H                 -1.23658200    6.79938200   -1.45725000
 H                 -0.17422500    5.73476900   -2.40977600
 C                 -2.99828700    1.73621900    1.59995200
 H                 -3.15940300    2.44643100    2.42236000
 H                 -3.96945800    1.27746400    1.38224900
 C                 -2.01144200    0.67421900    2.03843800
 C                 -2.42950100   -0.54355000    2.55432200
 H                 -3.48948600   -0.79820400    2.59030200
 H                 -1.78904500   -1.13367600    3.20780200
 H                 -1.00960500    1.02798800    2.26151800
 C                  1.10512700   -0.93868400    1.48348600
 C                  2.48664900   -0.84844400    1.37570700
 C                  3.07177400   -0.50338000    0.14580300
 C                  2.19182300   -0.26920700   -0.92399000
 C                  0.82087000   -0.38697100   -0.73400100
 N                  0.26965500   -0.71307300    0.45128800
 H                  0.63929200   -1.19599500    2.43019600
 H                  3.09774600   -1.02415000    2.25478500
 H                  2.56656000   -0.02205100   -1.91163100
 H                  0.12823600   -0.22075600   -1.55283400
 C                  4.54195600   -0.39533800   -0.01359200
 C                  5.10379100    0.56273500   -0.87621900
 C                  5.40446400   -1.24981500    0.69600300
 C                  6.48707700    0.66463000   -1.02122000
 H                  4.45631900    1.24793300   -1.41597100
 C                  6.78724100   -1.15060900    0.54466900
 H                  4.98902500   -2.01201200    1.34909300
 C                  7.33365200   -0.19217400   -0.31285500
 H                  6.90377500    1.41788800   -1.68446600
 H                  7.43788300   -1.82646600    1.09315000
 H                  8.41128700   -0.11361900   -0.42854100
 Ni                -1.77623700   -0.97230400    0.66234200
 C                 -2.38645100    1.74442000   -0.81367300
 N                 -2.22733400    1.07196200   -1.74811200
 C                 -3.93417400   -4.22117800   -1.19095500
 C                 -3.57995700   -3.03752600   -0.53166400
 C                 -2.23515700   -2.66018400   -0.28825800
 C                 -1.26737600   -3.57809400   -0.76178100
 C                 -1.59993900   -4.76777500   -1.42081700
 C                 -2.94083000   -5.09587900   -1.63981900
 H                 -4.98392900   -4.46166000   -1.35385300
 H                 -4.39009400   -2.38667900   -0.19711600
 H                 -0.20874900   -3.35918400   -0.61517700
 H                 -0.81393500   -5.43885700   -1.76487700
 H                 -3.20728100   -6.01800400   -2.15209500

55    
IN4a-4   SCF Done:  E(UM06) =  -1398.09342676 
 O                  3.49097200   -2.07915900    1.39275600
 C                  4.18775000   -1.70617300    0.47059000
 C                  3.71967400   -1.48346800   -0.96901500
 O                  5.49503600   -1.43106600    0.57283000
 H                  4.34190100   -2.10547300   -1.62512500
 C                  6.08856800   -1.58023000    1.89263400
 H                  5.56482500   -0.91537500    2.58621300
 H                  5.93712900   -2.61104800    2.22675900
 C                  7.55775400   -1.23219700    1.77449300
 H                  8.03441500   -1.33509400    2.75579600
 H                  8.06708500   -1.90216900    1.07337700
 H                  7.69297200   -0.20012100    1.43332900
 C                  3.76612000    0.01178600   -1.38144300
 C                  2.60900300    0.76385200   -0.70223600
 C                  2.45053300    2.17974100   -1.30241600
 H                  2.22021700    2.09982600   -2.37391200
 H                  3.40390800    2.73523200   -1.23526900
 H                  2.87314500    0.89327600    0.36374700
 C                 -1.60371500   -0.00077300    0.70686500
 C                 -2.97002800   -0.04071600    0.94799400
 C                 -3.81069000   -0.78320000    0.10175000
 C                 -3.18997500   -1.46242200   -0.96075100
 C                 -1.81536000   -1.37717000   -1.13152800
 N                 -1.01761100   -0.65434400   -0.31825800
 H                 -0.94225000    0.56820000    1.35286100
 H                 -3.36839400    0.48976800    1.80610200
 H                 -3.77179200   -2.04192100   -1.66964800
 H                 -1.31933600   -1.90127100   -1.94094500
 C                 -5.27585500   -0.84499600    0.31916500
 C                 -6.00314400   -2.00709400    0.00502200
 C                 -5.96953300    0.26031200    0.84412900
 C                 -7.38116500   -2.06178100    0.21206500
 H                 -5.48545800   -2.88157200   -0.37846700
 C                 -7.34839700    0.20570400    1.04463000
 H                 -5.43093000    1.17553800    1.07252700
 C                 -8.05918500   -0.95566300    0.73083100
 H                 -7.92440200   -2.97203300   -0.02719100
 H                 -7.86836000    1.07345400    1.44152600
 H                 -9.13329600   -0.99839500    0.88975700
 Ni                 0.94698200   -0.38282100   -0.66372900
 C                  2.29483900   -1.88085600   -1.10689800
 N                  1.31260100   -2.45563000   -1.43972200
 C                  1.37130400    3.00015000   -0.62854700
 C                  1.61628400    3.64238800    0.59614600
 C                  0.09072600    3.12166400   -1.19090800
 C                  0.61592500    4.37296600    1.24189900
 H                  2.60577200    3.57408100    1.04427300
 C                 -0.91380900    3.85425700   -0.55125200
 H                 -0.11695800    2.64370100   -2.14643000
 C                 -0.65537900    4.48156300    0.67025000
 H                  0.83160900    4.86491500    2.18752600
 H                 -1.89556000    3.93943500   -1.01124900
 H                 -1.43314400    5.05531800    1.16789600
 H                  3.64779200    0.04670600   -2.47256400
 H                  4.76712800    0.40976800   -1.15611400
 
78    
TS5a-1-1   SCF Done:  E(UM06) =  -2593.37586645  
 O                  3.95660300   -0.19889800   -2.21722000
 C                  3.16426300    0.70583100   -2.04845100
 C                  1.73757400    0.74123500   -2.60194800
 O                  3.42568400    1.83321500   -1.37219200
 C                  4.74486700    1.96028200   -0.76852700
 H                  4.58088900    2.60469900    0.09675800
 H                  5.06971600    0.97673900   -0.42602200
 C                  5.73274300    2.57312000   -1.74562000
 H                  6.69536300    2.72405900   -1.24270300
 H                  5.89627400    1.91689700   -2.60645900
 H                  5.37838100    3.54551000   -2.10526500
 C                  0.58543300    0.61436600   -1.54010000
 C                  0.42495900    1.87265700   -0.67130600
 C                  0.17777800    3.19926300   -1.43958500
 H                 -0.65022600    3.05378400   -2.14671100
 H                  1.06579100    3.45356100   -2.03076600
 H                  1.28882400    2.00671500   -0.01303500
 C                 -2.33239300   -0.52627500    0.86928100
 C                 -3.71086600   -0.40344400    0.98581400
 C                 -4.53791200   -0.68643900   -0.11464000
 C                 -3.89373700   -1.09160700   -1.29622300
 C                 -2.50985000   -1.18876600   -1.33177200
 N                 -1.72673600   -0.91206600   -0.27075400
 H                 -1.68093200   -0.31523600    1.71066600
 H                 -4.13195700   -0.10821200    1.94091800
 H                 -4.46026400   -1.30850700   -2.19522200
 H                 -1.99922400   -1.48992600   -2.24197100
 C                 -6.01320200   -0.56507400   -0.03828900
 C                 -6.84173700   -1.42886900   -0.77698400
 C                 -6.61468800    0.41642500    0.76971500
 C                 -8.22974900   -1.31714400   -0.70554300
 H                 -6.39793200   -2.20724300   -1.39113700
 C                 -8.00301000    0.53042000    0.83471600
 H                 -5.99485600    1.11153800    1.32869900
 C                 -8.81544300   -0.33661800    0.09946400
 H                 -8.85394600   -2.00006000   -1.27543000
 H                 -8.45003600    1.30153400    1.45624500
 H                 -9.89712200   -0.24819300    0.15278400
 Ni                 0.32900500   -1.10268700   -0.45098100
 C                  1.57560800   -0.31493800   -3.60561600
 N                  1.37340500   -1.14745000   -4.39015500
 C                 -0.14463000    4.35347100   -0.51544200
 C                 -1.47381100    4.69943900   -0.22699600
 C                  0.87908400    5.08392700    0.10898200
 C                 -1.77316800    5.74060100    0.65537900
 H                 -2.28238100    4.15021100   -0.70570600
 C                  0.58558000    6.12471500    0.99255100
 H                  1.91663800    4.83469300   -0.10385800
 C                 -0.74341600    6.45773400    1.26964700
 H                 -2.81087700    5.99414200    0.85901300
 H                  1.39509300    6.67863700    1.46190900
 H                 -0.97352000    7.27022400    1.95415000
 H                 -0.43532900    1.70815500   -0.00975300
 C                  2.51431400   -4.51757500   -1.35064500
 C                  2.70101200   -2.98810200   -1.26891900
 C                  1.76588700   -2.39390700   -0.25760000
 C                  0.74296900   -3.07431900    0.37089700
 C                  0.31201400   -4.45150200   -0.11873600
 C                  1.02399500   -4.87519200   -1.41187900
 H                  2.96875700   -4.99382600   -0.47095800
 H                  3.72758700   -2.73126700   -0.99355000
 H                  0.38583700   -2.78249300    1.35259800
 H                  0.54597200   -5.17267900    0.67989800
 H                  0.56734800   -4.37042900   -2.27549500
 O                  0.83576100   -0.34162600    1.58393100
 S                  2.28576500   -0.51310900    1.89254300
 O                  2.91342700   -1.57513600    0.99205600
 O                  3.09756800    0.69204400    2.05431400
 C                  2.28167000   -1.33160100    3.56794400
 F                  1.69866200   -0.51956500    4.45369800
 F                  3.53414500   -1.58131900    3.95377400
 F                  1.60166200   -2.48295400    3.52002700
 H                 -0.77807200   -4.48246200   -0.24645500
 H                  0.88901100   -5.95226900   -1.56605800
 H                  3.04385700   -4.89320900   -2.23393700
 H                  2.53252500   -2.52745400   -2.24650400
 H                 -0.32230600    0.54277700   -2.16305500
 H                  1.64466100    1.69623600   -3.14245400

78    
TS5a-1-2   SCF Done:  E(UM06) =  -2593.37841495
 O                  1.13567000   -0.70818800    2.91966500
 C                  0.50708900   -1.56693600    2.33653800
 C                 -1.00264800   -1.54406500    2.08241900
 O                  1.04140300   -2.69438000    1.83337500
 C                  2.46942600   -2.90008000    2.02117100
 H                  2.77388300   -3.49190700    1.15512900
 H                  2.97297200   -1.93236200    1.99377100
 C                  2.74207000   -3.63596300    3.32152900
 H                  3.81579900   -3.84096400    3.40687200
 H                  2.43895600   -3.03529400    4.18522300
 H                  2.20675900   -4.59125400    3.35128600
 C                 -1.43517300   -1.16499900    0.61863900
 C                 -1.27520500   -2.35274500   -0.34561100
 C                 -2.17765900   -3.60046900   -0.10422500
 H                 -2.03495300   -3.96938400    0.91909500
 H                 -1.82325600   -4.39878800   -0.76998100
 H                 -0.23478800   -2.69795700   -0.34232600
 C                  2.39644500    0.77373000    0.31018100
 C                  3.77156600    0.63915800    0.16742900
 C                  4.29783700   -0.29316900   -0.74210500
 C                  3.36489500   -1.05006300   -1.47306400
 C                  2.00565600   -0.85075600   -1.27847800
 N                  1.51075100    0.04513400   -0.39921400
 H                  1.97682300    1.48844000    1.00846900
 H                  4.42323900    1.27873800    0.75270500
 H                  3.69027700   -1.80422300   -2.18142400
 H                  1.27684200   -1.42851300   -1.83695000
 C                  5.75802900   -0.47278600   -0.92117200
 C                  6.28787200   -0.84092100   -2.17093900
 C                  6.64372900   -0.28101000    0.15464600
 C                  7.66176200   -1.00779200   -2.34025100
 H                  5.62419600   -0.97185600   -3.02065900
 C                  8.01680800   -0.45457700   -0.01532900
 H                  6.25557800   -0.01984700    1.13486600
 C                  8.53107000   -0.81669300   -1.26308100
 H                  8.05368400   -1.28195400   -3.31594500
 H                  8.68491900   -0.31171000    0.82959500
 H                  9.60144300   -0.94931800   -1.39508200
 Ni                -0.51749400    0.41454800   -0.27558000
 C                 -1.64906200   -0.66886800    3.06505600
 N                 -2.21993100   -0.02332600    3.84285100
 C                 -3.65074400   -3.36510400   -0.35761600
 C                 -4.53711000   -3.06569900    0.68838600
 C                 -4.16619300   -3.42144800   -1.66352600
 C                 -5.89096400   -2.82207700    0.43995200
 H                 -4.16598200   -3.03062800    1.71016200
 C                 -5.51823500   -3.18055200   -1.91743800
 H                 -3.50026000   -3.66661100   -2.48885300
 C                 -6.38670700   -2.87710900   -0.86453500
 H                 -6.55760000   -2.59303400    1.26769600
 H                 -5.89520400   -3.23748300   -2.93580500
 H                 -7.43993200   -2.69188400   -1.05905400
 H                 -1.47758000   -2.00161400   -1.36866000
 C                 -3.61613400    0.71668200   -3.02469100
 C                 -3.37056100    0.66416500   -1.50104300
 C                 -2.02049100    1.22936500   -1.16369800
 C                 -1.04190800    1.53971000   -2.08270600
 C                 -1.17845900    1.14495000   -3.54650400
 C                 -2.38426700    0.22705300   -3.79698700
 H                 -3.84757100    1.74811300   -3.32353100
 H                 -4.14077300    1.23080000   -0.96941100
 H                 -0.28252100    2.28377200   -1.84997800
 H                 -1.29681200    2.07042100   -4.13195800
 H                 -2.14576900   -0.79897100   -3.48220700
 O                 -2.40942400    2.65035600   -0.07687600
 S                 -1.52025300    2.99789700    1.12589900
 O                 -2.27652600    3.38511400    2.31297600
 O                 -0.40888800    2.01909900    1.27873300
 C                 -0.66334600    4.55217600    0.55501700
 F                  0.08055600    4.29744900   -0.53159000
 F                  0.13527400    4.99789100    1.52718100
 F                 -1.56249900    5.48999200    0.25442100
 H                 -0.25226600    0.67671300   -3.90439700
 H                 -2.59474100    0.18795800   -4.87237400
 H                 -4.49350700    0.10434100   -3.26279500
 H                 -3.44429500   -0.36762400   -1.14269200
 H                 -2.50102400   -0.92630300    0.70244300
 H                 -1.36260800   -2.55878300    2.31228700

78    
TS5a-1-3   SCF Done:  E(UM06) =  -2593.37682005 
 O                  4.27682700    0.65176400   -1.16848300
 C                  3.65926100    1.68264700   -0.98976900
 C                  2.21756900    1.94498000   -1.43239400
 O                  4.15051900    2.76145000   -0.35614000
 C                  5.51974500    2.68346800    0.13408100
 H                  5.53717800    3.36448500    0.98791600
 H                  5.71446100    1.66582900    0.47858700
 C                  6.50674200    3.10917700   -0.93857400
 H                  7.52083000    3.10535800   -0.52188900
 H                  6.48431000    2.42174700   -1.79004300
 H                  6.28591900    4.12105800   -1.29527900
 C                  1.13686700    1.54423800   -0.36302500
 C                  1.13377100    2.51104000    0.83742100
 C                  0.75673000    3.99783800    0.56498200
 H                  1.44798700    4.42712100   -0.17015100
 H                  0.91477300    4.55602500    1.49769400
 H                  2.11492800    2.50767700    1.32970000
 C                 -1.68076900   -0.26965500    1.43884300
 C                 -3.06746600   -0.20503300    1.45941600
 C                 -3.79441300   -0.38486700    0.27083500
 C                 -3.04456200   -0.62774500   -0.89237500
 C                 -1.65863200   -0.67659300   -0.82898400
 N                 -0.97326100   -0.50408200    0.31766200
 H                 -1.10994800   -0.13465400    2.35236300
 H                 -3.57235900   -0.03637300    2.40453600
 H                 -3.53006300   -0.75300300   -1.85427900
 H                 -1.06556000   -0.85600400   -1.71879000
 C                 -5.27521700   -0.31834100    0.24517100
 C                 -6.01587800   -1.13459600   -0.62826100
 C                 -5.96942100    0.56364900    1.09270900
 C                 -7.40886300   -1.07250100   -0.65005300
 H                 -5.50144300   -1.83907000   -1.27551300
 C                 -7.36210500    0.62870800    1.06463400
 H                 -5.41628700    1.22267700    1.75586900
 C                 -8.08697900   -0.19013300    0.19485700
 H                 -7.96470700   -1.71809000   -1.32462500
 H                 -7.88075600    1.32442700    1.71875700
 H                 -9.17229700   -0.14037500    0.17505600
 Ni                 1.09000500   -0.37532900    0.34220900
 C                  1.95464000    1.25819900   -2.70128800
 N                  1.69724800    0.76137700   -3.71862800
 C                 -0.66947100    4.20018700    0.10195700
 C                 -0.98214700    4.37146300   -1.25514700
 C                 -1.72640300    4.20080600    1.02739700
 C                 -2.30512000    4.53183700   -1.67718800
 H                 -0.17992900    4.38882100   -1.98972200
 C                 -3.04969300    4.36120300    0.61186900
 H                 -1.50652700    4.08366000    2.08701200
 C                 -3.34480800    4.52585100   -0.74489700
 H                 -2.52113500    4.66495500   -2.73445700
 H                 -3.85051900    4.36585200    1.34759400
 H                 -4.37398300    4.65363500   -1.07031600
 H                  0.42074500    2.13049200    1.58395600
 C                  2.32522600   -1.83095000    4.03486500
 C                  1.31872700   -2.21546800    2.92498400
 C                  1.79744200   -1.74023200    1.58948800
 C                  2.91363900   -0.97615700    1.35215300
 C                  3.63535900   -0.29678900    2.50887600
 C                  2.85681000   -0.40576600    3.82847500
 H                  3.16688100   -2.53596100    4.01744900
 H                  1.19036800   -3.30220600    2.88616900
 H                  3.43689900   -1.01187400    0.39881800
 H                  4.61449300   -0.78862900    2.61757800
 H                  2.01375000    0.30101600    3.82252400
 O                  2.48426800   -3.86880000   -1.89543400
 S                  1.58663300   -3.19407900   -0.95905700
 O                  1.91828200   -3.39481100    0.50581300
 O                  1.28002200   -1.75831000   -1.26291200
 C                 -0.05434400   -4.05963700   -1.12888100
 F                 -0.59169400   -3.78613100   -2.32128600
 F                 -0.89596800   -3.65188700   -0.16969500
 F                  0.11726800   -5.37937200   -1.01698200
 H                  3.84295300    0.75131300    2.26228000
 H                  3.50770800   -0.11589800    4.66150300
 H                  1.83809500   -1.93000000    5.01190600
 H                  0.32561900   -1.79959300    3.13765400
 H                  0.18070400    1.65996000   -0.89082500
 H                  2.14951000    3.02021300   -1.65336500

78   
TS5a-2-1   SCF Done:  E(UM06) =  -2593.37242689
 O                 -1.33436800   -0.27080600    1.52374300
 C                 -1.69680900    0.82624100    1.94959600
 C                 -1.40373100    2.11047700    1.14404800
 O                 -2.34438100    0.84358900    3.09996800
 C                 -3.03517800    2.01330300    3.64519100
 H                 -2.31478400    2.58205100    4.23727600
 H                 -3.40272600    2.63517600    2.82562500
 C                 -4.17678500    1.49117400    4.49270000
 H                 -4.71473700    2.33993600    4.92934100
 H                 -4.87741600    0.90796200    3.88620700
 H                 -3.80531300    0.86177500    5.30792900
 C                 -0.52837700    1.81011000   -0.11157900
 C                 -0.80219900    2.79043500   -1.26159800
 C                 -0.25395100    4.24291300   -1.13688700
 H                 -0.59737200    4.69922400   -0.20143200
 H                 -0.69155100    4.83591500   -1.95227900
 H                 -1.88754100    2.85333900   -1.43048900
 C                  1.31350500   -1.83729500    0.89451600
 C                  2.57722000   -2.26007700    1.28925900
 C                  3.72066700   -1.65120200    0.74516300
 C                  3.50139500   -0.62488600   -0.18883200
 C                  2.20293400   -0.26140300   -0.52516300
 N                  1.11468900   -0.85318900   -0.00103700
 H                  0.42180700   -2.29137000    1.31430200
 H                  2.66269500   -3.04355600    2.03491200
 H                  4.33194200   -0.11781300   -0.66838200
 H                  2.01964700    0.53394800   -1.24050100
 C                  5.08821000   -2.06925500    1.13824700
 C                  6.13252400   -1.13055400    1.21646000
 C                  5.36864100   -3.41353500    1.44141500
 C                  7.41720800   -1.52523500    1.58897000
 H                  5.93341800   -0.08262300    1.01124800
 C                  6.65545400   -3.80723800    1.80744900
 H                  4.58219000   -4.15898100    1.36612700
 C                  7.68404000   -2.86467800    1.88399300
 H                  8.20904100   -0.78386400    1.65441100
 H                  6.85519200   -4.85241100    2.02789600
 H                  8.68598600   -3.17147600    2.17175600
 Ni                -0.86169100   -0.17275600   -0.51097500
 C                 -0.81196900    3.12755500    2.02621000
 N                 -0.28514000    3.92571200    2.68882000
 C                  1.25623400    4.33175300   -1.22563700
 C                  2.05010600    4.57457100   -0.09466500
 C                  1.90388700    4.15424000   -2.46073600
 C                  3.44402000    4.63507300   -0.19142300
 H                  1.57210800    4.72229000    0.87052700
 C                  3.29495500    4.21223000   -2.56219500
 H                  1.30842000    3.97856800   -3.35472800
 C                  4.07257100    4.45264600   -1.42481800
 H                  4.03676400    4.82861400    0.69949200
 H                  3.77208700    4.07829600   -3.53022700
 H                  5.15573200    4.50318200   -1.50223900
 H                 -0.38334700    2.37383100   -2.18736100
 C                  0.01852700   -3.10632900   -3.41407800
 C                 -0.62203400   -3.02153900   -2.01196000
 C                 -1.24846500   -1.68014500   -1.78441200
 C                 -1.07929800   -0.58086600   -2.60414500
 C                 -0.03138300   -0.58872300   -3.71240100
 C                  0.84999200   -1.84927400   -3.70326500
 H                 -0.77277500   -3.20548000   -4.16952700
 H                 -1.38707200   -3.79438900   -1.88655600
 H                 -1.86457900    0.16379000   -2.69581100
 H                 -0.57907100   -0.53491600   -4.66619500
 H                  1.63450000   -1.75391800   -2.94071400
 O                 -5.33170500   -0.88302400   -1.54708500
 S                 -4.01395100   -1.10069300   -0.94473300
 O                 -3.15721600   -2.11669000   -1.68244200
 O                 -3.23640500    0.11407500   -0.57892100
 C                 -4.35564800   -1.95590200    0.67692200
 F                 -4.84220800   -1.07255900    1.55826000
 F                 -3.23784900   -2.49483800    1.17383300
 F                 -5.25594900   -2.92870100    0.49698200
 H                  0.58543900    0.31785100   -3.66644700
 H                  1.35898000   -1.93964700   -4.67033000
 H                  0.64131700   -4.00682800   -3.47564500
 H                  0.13092600   -3.20848700   -1.23588900
 H                  0.52392900    1.87849200    0.19110400
 H                 -2.38105100    2.49235400    0.81329300

78    
TS5a-2-2   SCF Done:  E(UM06) =  -2593.37191939
 O                  0.48183700    1.30030800   -2.09713800
 C                  0.15798300    2.39564000   -1.63262100
 C                 -0.55756300    2.48539300   -0.26801900
 O                  0.49235800    3.46587400   -2.32634100
 C                  0.29938300    4.84713300   -1.87616100
 H                 -0.74439800    5.11502900   -2.05126800
 H                  0.51805100    4.91422000   -0.80722200
 C                  1.24269600    5.70898600   -2.68816300
 H                  1.10781600    6.75565000   -2.39388300
 H                  2.28629100    5.43002200   -2.50937400
 H                  1.03016500    5.62210200   -3.75852100
 C                 -0.86871000    1.08107900    0.34107800
 C                 -0.64802600    1.05210200    1.85870200
 C                 -1.58619000    1.90978000    2.75397200
 H                 -1.57291600    2.95491500    2.42079000
 H                 -1.15718900    1.91106400    3.76716000
 H                  0.38190800    1.36969800    2.07774200
 C                  3.13857500   -0.06493900   -1.11444700
 C                  4.49932500   -0.04734300   -0.83761400
 C                  4.94749900   -0.17064300    0.48874400
 C                  3.95502600   -0.30112500    1.47457000
 C                  2.61370500   -0.30886300    1.11267100
 N                  2.19417400   -0.19583800   -0.16186600
 H                  2.78173000    0.02009000   -2.13536600
 H                  5.20157500    0.03622300   -1.66006900
 H                  4.21740500   -0.37575900    2.52451100
 H                  1.83998000   -0.40199100    1.86633200
 C                  6.39015000   -0.16667100    0.83015900
 C                  6.87262200   -0.92254900    1.91374900
 C                  7.30599400    0.59046800    0.07780200
 C                  8.22996800   -0.92246900    2.23299800
 H                  6.18660200   -1.53342000    2.49341100
 C                  8.66205600    0.59417700    0.40266200
 H                  6.95276300    1.19898100   -0.74964900
 C                  9.12927600   -0.16302300    1.48003300
 H                  8.58570300   -1.52090500    3.06730300
 H                  9.35329800    1.19334800   -0.18377600
 H                 10.18657100   -0.16172000    1.73060100
 Ni                 0.15380300   -0.27395100   -0.75814000
 C                 -1.76001200    3.32146200   -0.37659400
 N                 -2.74006900    3.94323400   -0.44593000
 C                 -3.02336600    1.42999500    2.84035000
 C                 -4.09116500    2.25167300    2.45201600
 C                 -3.32343400    0.15342200    3.34502800
 C                 -5.41519100    1.81566100    2.56115200
 H                 -3.88495800    3.24245200    2.05516700
 C                 -4.64276600   -0.28925800    3.45002400
 H                 -2.51516100   -0.50073900    3.66513800
 C                 -5.69676200    0.54252900    3.05920100
 H                 -6.22486100    2.47236800    2.25206200
 H                 -4.84893100   -1.28242000    3.84179900
 H                 -6.72508600    0.20001900    3.14255800
 H                 -0.72043600    0.01208500    2.20054600
 C                  0.72537400   -4.27320300    0.16566300
 C                  0.07091500   -2.98108400    0.69500900
 C                 -0.34877300   -2.09518500   -0.44289500
 C                  0.09460400   -2.22476300   -1.74199500
 C                  1.16026200   -3.24861400   -2.11226600
 C                  1.78731600   -3.94015800   -0.89068700
 H                 -0.04673100   -4.91774800   -0.27561300
 H                 -0.79986600   -3.20912400    1.31592300
 H                 -0.48005600   -1.80865500   -2.56599800
 H                  0.67919400   -4.00459700   -2.75277500
 H                  2.54698100   -3.28644300   -0.44053000
 O                 -3.66218300   -3.17288100   -1.99225200
 S                 -3.17351400   -1.91370100   -1.41510900
 O                 -2.23244400   -2.11494000   -0.22015800
 O                 -2.71037800   -0.86772700   -2.34487500
 C                 -4.64257200   -1.16882400   -0.54386100
 F                 -5.65581200   -1.05191000   -1.41315300
 F                 -4.34155700    0.04572600   -0.07322600
 F                 -5.03514000   -1.94565900    0.47202400
 H                  1.93795000   -2.78085800   -2.73022800
 H                  2.30595400   -4.85029700   -1.21510200
 H                  1.16908600   -4.82430100    1.00360200
 H                  0.77744100   -2.43987700    1.33668100
 H                 -1.90946900    0.82923900    0.11171200
 H                  0.14447700    3.01624300    0.39433100

78   
TS5a-2-3   SCF Done:  E(UM06) =  -2593.37989745 
 O                  0.12159600    2.54123700   -0.98427500
 C                 -0.45016100    3.18045100   -0.10429100
 C                 -1.32351400    2.47037400    0.95376000
 O                 -0.27977200    4.49274400   -0.08749100
 C                 -0.86460700    5.36673800    0.93064400
 H                 -1.95337600    5.29512100    0.87316500
 H                 -0.52881500    5.03168000    1.91617200
 C                 -0.38585200    6.77129800    0.63181200
 H                 -0.80438100    7.45619900    1.37730700
 H                  0.70627400    6.83330700    0.67907600
 H                 -0.71707900    7.09618800   -0.35977000
 C                 -1.10179000    0.92597900    0.96527900
 C                 -0.26587600    0.50839300    2.18273900
 C                 -0.92625800    0.66965300    3.58390600
 H                 -1.27699200    1.70230800    3.71478100
 H                 -0.14725200    0.51237300    4.34243100
 H                  0.67724900    1.07558700    2.19561700
 C                  2.74831200    1.00117800   -0.60907700
 C                  4.10081900    0.81005300   -0.35785900
 C                  4.54980800   -0.40237200    0.19225500
 C                  3.56514600   -1.36926600    0.45479200
 C                  2.23201400   -1.10031500    0.17356700
 N                  1.81011600    0.06864600   -0.34984500
 H                  2.39089200    1.93051200   -1.03767400
 H                  4.79860500    1.60000000   -0.61508000
 H                  3.82327200   -2.32443400    0.89959100
 H                  1.46351200   -1.83746200    0.37420600
 C                  5.98382700   -0.64786600    0.47966100
 C                  6.53359300   -1.93621300    0.35097900
 C                  6.82473800    0.40274600    0.88880000
 C                  7.88262700   -2.16476700    0.62033000
 H                  5.90946400   -2.75883800    0.01410900
 C                  8.17219100    0.17101400    1.16335800
 H                  6.41735300    1.40133900    1.01779700
 C                  8.70664700   -1.11292400    1.02887600
 H                  8.29104200   -3.16518600    0.50548700
 H                  8.80340000    0.99380700    1.48815000
 H                  9.75718300   -1.29243000    1.24084700
 Ni                -0.22245700    0.38879900   -0.79722300
 C                 -2.72915000    2.82011900    0.72595700
 N                 -3.85044700    3.07201900    0.54977100
 C                 -2.06923900   -0.28659700    3.85001400
 C                 -3.40557800    0.09217300    3.65296100
 C                 -1.81269400   -1.59317100    4.29669300
 C                 -4.45195500   -0.80355800    3.89007700
 H                 -3.63193300    1.10084800    3.31461400
 C                 -2.85373800   -2.49163800    4.53674800
 H                 -0.78378100   -1.90607700    4.46433900
 C                 -4.18015900   -2.09924500    4.33418500
 H                 -5.47938700   -0.48621100    3.72930300
 H                 -2.63000900   -3.49690200    4.88580300
 H                 -4.99267300   -2.79661200    4.52141100
 H                  0.01702400   -0.54544200    2.07037100
 C                 -1.83725200    2.14233900   -3.79815600
 C                 -2.51966900    1.26472900   -2.72127400
 C                 -1.54289300    0.25730600   -2.19854800
 C                 -0.45533600   -0.22807300   -2.89287300
 C                  0.01819200    0.45310200   -4.17699000
 C                 -1.10038900    1.28081100   -4.82973700
 H                 -1.13165700    2.83199000   -3.31905300
 H                 -2.93536700    1.88253400   -1.92020000
 H                 -0.04318000   -1.20648900   -2.66986300
 H                  0.88167600    1.10008400   -3.96528500
 H                 -1.81968600    0.60373200   -5.31122300
 O                 -2.72525500   -1.10404300   -1.61914900
 S                 -2.15397200   -2.16570600   -0.68280700
 O                 -0.71748200   -1.91917100   -0.39031900
 O                 -3.03410300   -2.50642300    0.43474100
 C                 -2.12510000   -3.67795700   -1.77034500
 F                 -3.36415900   -3.99035600   -2.15968900
 F                 -1.60662200   -4.70703000   -1.09126900
 F                 -1.37312300   -3.45539200   -2.85604400
 H                  0.37811300   -0.31440600   -4.87402600
 H                 -0.67896900    1.91360500   -5.62084200
 H                 -2.60791500    2.75422500   -4.28220900
 H                 -3.35835200    0.72727000   -3.18102600
 H                 -2.08229100    0.44407500    1.01976900
 H                 -1.06224300    2.91726300    1.92506800

78    
TS7a-1   SCF Done:  E(UM06) =  -2593.37946676
 O                 -2.58809000    2.99093500   -2.94334200
 C                 -2.25410500    3.38335400   -1.84559700
 C                 -2.91031000    2.94526000   -0.53472900
 O                 -1.24230800    4.23169200   -1.61278300
 H                 -2.62481300    3.64294900    0.25726600
 C                 -0.49281700    4.67494200   -2.77854400
 H                 -0.07051900    3.79556200   -3.27446500
 H                 -1.18679200    5.15798200   -3.47273300
 C                  0.58210200    5.62675700   -2.29670700
 H                  1.16506600    5.97914400   -3.15502200
 H                  0.14329400    6.49810800   -1.79874400
 H                  1.26455300    5.13132300   -1.59747800
 C                 -2.45937800    1.48001000   -0.13867300
 H                 -3.03374100    1.22422900    0.75806200
 H                 -2.81412100    0.82574700   -0.93975900
 C                 -0.95989000    1.28675500    0.08792800
 C                 -0.36076600    2.21466700    1.17974600
 H                 -0.60222800    3.26863600    0.96653200
 H                  0.73248300    2.14778000    1.11786400
 H                 -0.43622300    1.53207800   -0.85005100
 C                  2.54320400   -0.84705400    1.22925700
 C                  3.92335200   -0.74114500    1.12498900
 C                  4.49811800   -0.15633100   -0.01645100
 C                  3.60692000    0.29888200   -1.00274100
 C                  2.23762300    0.16142000   -0.81893400
 N                  1.69631700   -0.40229500    0.27891500
 H                  2.08900000   -1.29931800    2.10493000
 H                  4.54131400   -1.09918500    1.94138800
 H                  3.97018600    0.73947500   -1.92496800
 H                  1.53982800    0.50245400   -1.57585500
 C                  5.96673100   -0.03041800   -0.17287700
 C                  6.52553400    1.06478200   -0.85581800
 C                  6.83137800   -1.00483100    0.35733400
 C                  7.90731400    1.18248000   -1.00109100
 H                  5.87831400    1.84164800   -1.25242800
 C                  8.21257600   -0.88850700    0.20503800
 H                  6.42068900   -1.87143100    0.86747600
 C                  8.75566300    0.20581900   -0.47309800
 H                  8.32145300    2.04094600   -1.52287200
 H                  8.86458300   -1.65676000    0.61177100
 H                  9.83216000    0.29685800   -0.58959700
 Ni                -0.35614800   -0.63583300    0.41202900
 C                 -4.36668800    2.99698900   -0.67090700
 N                 -5.52557500    3.00926100   -0.74707100
 C                 -0.77281000    1.91236200    2.60945500
 C                 -1.98321100    2.38750200    3.14264700
 C                  0.05825100    1.15566700    3.45256600
 C                 -2.35827300    2.10171900    4.45807700
 H                 -2.63393200    3.00301000    2.52629400
 C                 -0.30876500    0.86979800    4.77128800
 H                  1.01823900    0.80835800    3.07744800
 C                 -1.52345400    1.33810900    5.27848100
 H                 -3.29933000    2.48517400    4.84488200
 H                  0.36087200    0.29349000    5.40544600
 H                 -1.81020500    1.12214300    6.30435500
 C                 -2.93677700   -2.67889700    2.92143700
 C                 -2.91524800   -1.55732200    1.86336600
 C                 -1.82226400   -1.79211300    0.85742800
 C                 -0.78867800   -2.69996800    1.01374000
 C                 -0.60182800   -3.45377500    2.32528700
 C                 -1.52096400   -2.94679000    3.44772500
 H                 -3.34427900   -3.59686800    2.47607000
 H                 -3.87609200   -1.49307400    1.34332200
 H                 -0.28141900   -3.11579900    0.14945400
 H                 -0.82061500   -4.51605600    2.13174800
 H                 -1.11720600   -2.01764400    3.87356000
 O                 -0.53284500   -1.36529100   -1.71963700
 S                 -1.93172700   -1.78342300   -2.01380500
 O                 -2.71430100   -2.01800100   -0.71342500
 O                 -2.68275700   -1.03495200   -3.01842000
 C                 -1.75839700   -3.50536800   -2.71022800
 F                 -1.05989100   -3.44753600   -3.84660800
 F                 -2.96563700   -4.01570100   -2.95641700
 F                 -1.11703400   -4.29771500   -1.84451500
 H                  0.44858800   -3.41847700    2.64413000
 H                 -1.54431400   -3.68405500    4.25923100
 H                 -3.60761500   -2.38879400    3.73862700
 H                 -2.76197200   -0.58530600    2.34764700

78    
TS7a-2   SCF Done:  E(UM06) =  -2593.37508314
 O                  3.49961200   -4.41291800    1.38240500
 C                  3.10834700   -3.95733800    0.32739200
 C                  1.65165900   -3.61656200   -0.00294500
 O                  3.88595800   -3.72950600   -0.73940200
 H                  1.35858500   -4.31506500   -0.79912300
 C                  5.30052100   -4.03505300   -0.58510800
 H                  5.69569500   -3.43698000    0.24145600
 H                  5.39987800   -5.09209900   -0.32083100
 C                  5.98354500   -3.71096400   -1.89718200
 H                  7.05356400   -3.93085000   -1.81177200
 H                  5.57358500   -4.31268500   -2.71559300
 H                  5.87039100   -2.65110400   -2.15010500
 C                  1.39612600   -2.16108200   -0.57006100
 C                  1.46704000   -0.97536900    0.39882500
 C                  2.88988600   -0.76513100    0.96236900
 H                  3.58412300   -0.51906500    0.14738400
 H                  3.26429800   -1.70658300    1.39988200
 H                  0.78758600   -1.17556700    1.24080600
 C                 -1.96112300   -0.70264700   -1.44388800
 C                 -3.21086900   -1.29944400   -1.34752000
 C                 -3.86893500   -1.35070800   -0.10688300
 C                 -3.19558300   -0.77628400    0.98418000
 C                 -1.94614000   -0.19839000    0.80460300
 N                 -1.32640000   -0.15336500   -0.39026800
 H                 -1.44683100   -0.65063700   -2.39853600
 H                 -3.67437300   -1.69882400   -2.24320400
 H                 -3.62535600   -0.79675700    1.97979000
 H                 -1.41261800    0.24442100    1.63804600
 C                 -5.20317800   -1.97853600    0.04159700
 C                 -6.13363600   -1.47780000    0.96966900
 C                 -5.56572700   -3.08795300   -0.74286800
 C                 -7.39025600   -2.06684900    1.10502200
 H                 -5.88211400   -0.60856900    1.57055200
 C                 -6.82051600   -3.67945600   -0.60149600
 H                 -4.85255100   -3.50680000   -1.44705700
 C                 -7.73792500   -3.17012500    0.32122000
 H                 -8.09995500   -1.66000200    1.82026600
 H                 -7.07907200   -4.54304600   -1.20830300
 H                 -8.71629800   -3.63034700    0.42955900
 Ni                 0.58435600    0.59343500   -0.57033600
 C                  0.79268700   -3.89469400    1.15027200
 N                  0.06643000   -4.08118900    2.03627900
 C                  3.00831600    0.28926500    2.04522000
 C                  2.36423200    0.11851100    3.28211100
 C                  3.78547300    1.44174800    1.86210100
 C                  2.47677100    1.07610400    4.29142300
 H                  1.77460000   -0.77900900    3.45735200
 C                  3.90376200    2.40397900    2.87027100
 H                  4.31197200    1.58446700    0.92035100
 C                  3.24544200    2.22673100    4.08842500
 H                  1.96933900    0.92115700    5.24075600
 H                  4.51211300    3.28961700    2.70242200
 H                  3.33488300    2.97218200    4.87450800
 H                  0.39918300   -2.21742800   -1.02285200
 H                  2.11142500   -2.04504000   -1.39284400
 C                  1.35053400    1.89884000   -4.42819900
 C                  0.18727100    1.95640900   -3.41161000
 C                  0.70073200    1.93383900   -2.00638500
 C                  2.01869100    1.76740500   -1.63365800
 C                  3.05614400    1.31324500   -2.65344300
 C                  2.41861800    0.88871700   -3.98537700
 H                  1.80704400    2.89420400   -4.51104700
 H                 -0.40068800    2.86951400   -3.55344300
 H                  2.39898000    2.20896000   -0.71498500
 H                  3.73800200    2.16012600   -2.82749000
 H                  1.95832500   -0.10483700   -3.87853800
 O                  0.04068300    3.64080900   -1.21488800
 S                 -0.26021700    3.52864000    0.26510500
 O                  0.10872500    2.18109700    0.80662400
 O                  0.16051900    4.67668700    1.06837600
 C                 -2.12223900    3.55242500    0.31078700
 F                 -2.56615400    4.76951000   -0.01598500
 F                 -2.55051800    3.24534300    1.53927900
 F                 -2.62419800    2.66459000   -0.55738700
 H                  3.67006100    0.50507300   -2.23697500
 H                  3.19869900    0.79545800   -4.74988400
 H                  0.95330900    1.64022300   -5.41672200
 H                 -0.50868900    1.12202600   -3.56943400
 
78    
TS7a-3   SCF Done:  E(UM06) =  -2593.37566321 
 O                 -2.66674000    0.54121300    3.25230200
 C                 -2.20100500    1.57207700    2.81485800
 C                 -0.70372900    1.87943700    2.69102400
 O                 -2.91585900    2.61591400    2.38455200
 H                 -0.51619000    2.79236200    3.27245000
 C                 -4.36417900    2.45916900    2.39143800
 H                 -4.62069300    1.62492200    1.73203600
 H                 -4.68034400    2.20631600    3.40764900
 C                 -4.96513200    3.76482000    1.91533700
 H                 -6.05720400    3.67536600    1.90144400
 H                 -4.69621800    4.59067400    2.58306200
 H                 -4.62579300    4.00700300    0.90279300
 C                 -0.25895700    2.17368600    1.22501300
 C                 -0.71327200    1.19296900    0.13964200
 C                 -0.43984500    1.81354000   -1.26318900
 H                 -0.64616900    1.06188500   -2.03564500
 H                  0.62459600    2.07393600   -1.34649000
 H                 -1.79745200    1.03748200    0.22626600
 C                  2.89444100   -0.13924500    1.01367900
 C                  4.26136800    0.09751700    0.94625300
 C                  4.90997900    0.13928900   -0.29936600
 C                  4.10586700   -0.07656600   -1.43248700
 C                  2.74711400   -0.31395700   -1.28239900
 N                  2.13467600   -0.34401800   -0.08020600
 H                  2.38141800   -0.16253400    1.96868800
 H                  4.80660400    0.27437700    1.86711500
 H                  4.53359800   -0.08578600   -2.42919200
 H                  2.11878100   -0.49502700   -2.14946300
 C                  6.36503800    0.39673400   -0.41509400
 C                  6.88291200    1.10267400   -1.51592500
 C                  7.25736200   -0.05879000    0.57213100
 C                  8.25124900    1.34830300   -1.62354200
 H                  6.20988000    1.48540400   -2.27759400
 C                  8.62617900    0.18182800    0.45868300
 H                  6.88332200   -0.62665600    1.41902100
 C                  9.12794900    0.88743800   -0.63799600
 H                  8.63163700    1.90503400   -2.47565000
 H                  9.30168700   -0.18727000    1.22559300
 H                 10.19444300    1.07701600   -0.72389800
 Ni                 0.08395300   -0.64119800   -0.06752400
 C                  0.08589400    0.82355400    3.32909400
 N                  0.77253700    0.03908700    3.84042400
 C                 -1.26776700    3.04938500   -1.58815200
 C                 -0.69792700    4.33076900   -1.60584000
 C                 -2.63824200    2.92995300   -1.87390300
 C                 -1.46915600    5.46094200   -1.89626800
 H                  0.36411400    4.44457000   -1.39669600
 C                 -3.41159800    4.05451600   -2.16781400
 H                 -3.09903500    1.94483300   -1.86993600
 C                 -2.82979800    5.32704200   -2.17839800
 H                 -1.00415100    6.44398300   -1.90500900
 H                 -4.46836300    3.93716800   -2.39611300
 H                 -3.43131200    6.20268500   -2.40890400
 H                  0.83420200    2.27659700    1.23120500
 H                 -0.65552100    3.17650300    1.01341900
 C                  0.05964000   -4.12574200    2.16403200
 C                 -0.60910600   -2.73575100    2.08336800
 C                 -0.63775500   -2.26206500    0.66484000
 C                  0.03023800   -2.82746600   -0.38513200
 C                  1.07079400   -3.91241700   -0.14696900
 C                  1.35599200   -4.14895000    1.34397100
 H                 -0.63220400   -4.88799900    1.78105500
 H                 -1.63155000   -2.77268500    2.47069700
 H                 -0.29003900   -2.66707700   -1.41100300
 H                  0.68526900   -4.83746500   -0.60347100
 H                  2.03364600   -3.37000100    1.72054800
 O                 -2.56562800   -2.11951500    0.36023000
 S                 -3.10398000   -1.59833000   -0.96691200
 O                 -4.34419200   -0.82846300   -0.82333500
 O                 -2.03778100   -1.03990800   -1.82718300
 C                 -3.61200400   -3.16715000   -1.83268900
 F                 -2.55915900   -3.98619100   -1.97274500
 F                 -4.09205200   -2.87750600   -3.04811900
 F                 -4.55778500   -3.80186500   -1.13220900
 H                  1.99589800   -3.66916000   -0.68584900
 H                  1.87398500   -5.10732900    1.46791300
 H                  0.25821500   -4.36392900    3.21542500
 H                 -0.06927000   -2.01298700    2.70421900
 
78    
TS7a-4   SCF Done:  E(UM06) =  -2593.37636900   
 O                  3.43355100   -0.51839500   -2.16912900
 C                  2.86062000    0.52219600   -2.41506400
 C                  1.34888600    0.68573500   -2.60238000
 O                  3.46106800    1.70974000   -2.55904700
 H                  1.19636100    1.24320500   -3.53565400
 C                  4.90246100    1.73832500   -2.36313400
 H                  5.12035100    1.39063900   -1.34866300
 H                  5.36235100    1.04162800   -3.07022200
 C                  5.36413500    3.16335400   -2.58533700
 H                  6.44891400    3.21899600   -2.44057100
 H                  5.13577800    3.49798900   -3.60305300
 H                  4.88534500    3.84637500   -1.87575600
 C                  0.70757600    1.52739500   -1.45580000
 C                  1.02905300    1.10720800   -0.01286300
 C                  0.60670600    2.25615500    0.94139800
 H                  0.73613200    1.92774900    1.97998600
 H                 -0.46529200    2.45645500    0.81534800
 H                  2.11625400    0.97790300    0.07995200
 C                 -2.50395300   -0.55980600   -0.77855200
 C                 -3.84670100   -0.30335300   -1.02464600
 C                 -4.59659700    0.45962000   -0.11455300
 C                 -3.91394600    0.92658100    1.02186200
 C                 -2.56923200    0.62895000    1.19409100
 N                 -1.85727200   -0.10148700    0.31215900
 H                 -1.91582100   -1.14790200   -1.47443600
 H                 -4.29404900   -0.68582000   -1.93571800
 H                 -4.42804600    1.49833000    1.78704000
 H                 -2.03626600    0.97631000    2.07252900
 C                 -6.03210500    0.75509800   -0.33773900
 C                 -6.59080100    1.97047900    0.09699200
 C                 -6.86506200   -0.17332400   -0.98777400
 C                 -7.94061000    2.24923700   -0.11461600
 H                 -5.96081700    2.71226400    0.57942500
 C                 -8.21607300    0.10478200   -1.19251600
 H                 -6.46101000   -1.12809400   -1.31133500
 C                 -8.75856300    1.31703600   -0.75830200
 H                 -8.35207400    3.19794600    0.21926400
 H                 -8.84645800   -0.62943400   -1.68679600
 H                 -9.81099400    1.53363100   -0.92031100
 Ni                 0.11474900   -0.58821900    0.67402000
 C                  0.69760200   -0.61264100   -2.79144400
 N                  0.11427000   -1.59629400   -2.99041900
 C                  1.35727200    3.56949500    0.75876600
 C                  0.72031600    4.70581000    0.23764000
 C                  2.71503700    3.67835000    1.10357600
 C                  1.41044700    5.90968800    0.06445400
 H                 -0.33258400    4.64785900   -0.03177400
 C                  3.40893200    4.87871500    0.93824400
 H                  3.23342900    2.81335100    1.51157700
 C                  2.75878600    6.00128500    0.41466100
 H                  0.89234400    6.77510700   -0.34194000
 H                  4.45657900    4.94044300    1.22346300
 H                  3.29759000    6.93644500    0.28551900
 H                 -0.37608300    1.54134800   -1.63027700
 H                  1.05688800    2.55306300   -1.64139500
 C                  2.83319400    0.18676400    3.40676200
 C                  2.84902800   -0.79890100    2.21193800
 C                  1.45845700   -1.23710000    1.87508700
 C                  0.38090400   -1.21710200    2.73879600
 C                  0.46023200   -0.43703400    4.05168800
 C                  1.91469000   -0.30399000    4.53127300
 H                  2.50562900    1.17671000    3.06966900
 H                  3.35637600   -0.36066600    1.34738400
 H                 -0.43244200   -1.93042100    2.64024900
 H                  0.01733400    0.56235500    3.93679600
 H                  2.26864300   -1.28063500    4.88901600
 O                  0.21247400   -4.92567000    1.21604400
 S                  0.67580200   -3.70821400    0.54624800
 O                 -0.37011300   -2.73071700    0.12887500
 O                  1.82493600   -2.99214800    1.25349900
 C                  1.49157600   -4.27856100   -1.03108100
 F                  2.31789400   -5.29456100   -0.75600300
 F                  2.18877100   -3.28795700   -1.58033100
 F                  0.55520600   -4.69765000   -1.88639100
 H                 -0.14485600   -0.95464100    4.80578800
 H                  1.96090300    0.38536700    5.38346800
 H                  3.86226300    0.29907700    3.76868000
 H                  3.41674400   -1.69054500    2.50207100

78    
TS7a-5   SCF Done:  E(UM06) =  -2593.37439321  
 O                 -0.25392200   -0.31131200    2.22262500
 C                 -1.10013500    0.44215800    2.69588500
 C                 -1.25395200    1.89608000    2.20766000
 O                 -1.86197600   -0.01905300    3.67294700
 H                 -2.30292500    2.04739300    1.91835600
 C                 -3.01390400    0.69848000    4.22234600
 H                 -2.65494100    1.56835900    4.77744900
 H                 -3.64879800    1.02609100    3.39515400
 C                 -3.74420200   -0.27188300    5.12595400
 H                 -4.61373500    0.23325700    5.56074800
 H                 -4.09462100   -1.14356100    4.56399800
 H                 -3.09846100   -0.61108800    5.94251900
 C                 -0.34857500    2.25320000    0.99934500
 H                 -0.48815400    3.33341700    0.83852700
 H                  0.69986100    2.12231000    1.29876000
 C                 -0.67085600    1.44935300   -0.27011500
 C                 -0.04684900    2.11518600   -1.51831200
 H                 -0.19380900    1.45337800   -2.38216700
 H                  1.03842300    2.21549100   -1.38248500
 H                 -1.76231300    1.45242300   -0.40577900
 C                  2.67237100   -0.10767800   -1.01033500
 C                  4.06100900   -0.07614300   -1.00921400
 C                  4.77059800   -0.44708200    0.14551200
 C                  4.00038500   -0.84433300    1.25131900
 C                  2.61384000   -0.85038100    1.16667300
 N                  1.94226500   -0.48448900    0.05733800
 H                  2.11567800    0.17222600   -1.89753500
 H                  4.58136500    0.21824300   -1.91450500
 H                  4.47075300   -1.12730100    2.18700600
 H                  2.00862800   -1.14417700    2.01694100
 C                  6.25212200   -0.41893800    0.19528000
 C                  6.96417500   -1.35610400    0.96528800
 C                  6.97647100    0.54868500   -0.52383800
 C                  8.35754600   -1.32708900    1.01199600
 H                  6.42753000   -2.12727300    1.51024700
 C                  8.36959600    0.57972100   -0.47104200
 H                  6.44697800    1.29779800   -1.10538500
 C                  9.06540800   -0.35855900    0.29560600
 H                  8.89051100   -2.06574200    1.60458800
 H                  8.91119000    1.34198500   -1.02461900
 H                 10.15107700   -0.33493100    0.33475300
 Ni                -0.16498400   -0.47395200    0.04895800
 C                 -0.96905500    2.81163500    3.32170100
 N                 -0.71156100    3.54840600    4.18143800
 C                 -0.61840500    3.48182100   -1.86686200
 C                 -1.89869800    3.59132900   -2.43616300
 C                  0.09428900    4.66449900   -1.61878200
 C                 -2.44696800    4.83700000   -2.74504900
 H                 -2.46973400    2.68744700   -2.64010500
 C                 -0.45117400    5.91610200   -1.92320900
 H                  1.09213700    4.60434300   -1.18817200
 C                 -1.72467500    6.00712700   -2.48823900
 H                 -3.43764300    4.89540700   -3.18984000
 H                  0.12174900    6.81813500   -1.72105300
 H                 -2.15029600    6.97798900   -2.72911500
 C                  0.95975500   -2.87673800   -2.69588500
 C                 -0.19641100   -1.84984900   -2.71225200
 C                 -0.76044500   -1.67069000   -1.33048100
 C                 -0.62836400   -2.58386100   -0.30139600
 C                  0.28671900   -3.79822600   -0.43506800
 C                  0.57566200   -4.13286100   -1.90645000
 H                  1.85678700   -2.42704700   -2.25303000
 H                  0.13526400   -0.89547500   -3.13681600
 H                 -1.33121100   -2.58010000    0.52663700
 H                  1.23472900   -3.62038000    0.09426000
 H                 -0.31745600   -4.58520900   -2.35969300
 O                 -3.04495400   -0.78416400    0.64198500
 S                 -3.56710600   -0.90031500   -0.73154200
 O                 -4.51322400    0.11244200   -1.20721700
 O                 -2.47219500   -1.18814900   -1.77076000
 C                 -4.52277600   -2.49944100   -0.73367600
 F                 -3.72521200   -3.52065800   -0.39596100
 F                 -5.03374800   -2.73440900   -1.94621100
 F                 -5.52194700   -2.42242900    0.15304100
 H                 -0.18332600   -4.65532500    0.06419000
 H                  1.37790400   -4.87876400   -1.96810100
 H                  1.21013200   -3.12956800   -3.73326700
 H                 -0.99364100   -2.22723300   -3.36367900
 
78    
TS7a-6   SCF Done:  E(UM06) =  -2593.35885397 
 O                 -0.91883800    0.50281200    1.21082600
 C                 -1.43563100   -0.10495000    2.14203000
 C                 -2.33136900   -1.34063900    1.93922300
 O                 -1.16094600    0.32529100    3.36258100
 H                 -1.86168200   -2.15850100    2.50419300
 C                 -1.61695600   -0.31384100    4.59834600
 H                 -2.67909200   -0.09342600    4.72628500
 H                 -1.47474900   -1.39513800    4.51893100
 C                 -0.78957900    0.26952100    5.72400700
 H                 -1.11643600   -0.17434500    6.67074900
 H                  0.27422800    0.05017200    5.58669200
 H                 -0.92328100    1.35410900    5.78690000
 C                 -2.48204000   -1.80016000    0.46500400
 H                 -3.04059000   -2.74690000    0.52033000
 H                 -3.14472400   -1.09429000   -0.05586700
 C                 -1.13841500   -1.96310300   -0.27277200
 C                 -1.25187400   -2.97865500   -1.43263100
 H                 -0.31178300   -2.96927400   -2.00170800
 H                 -2.03525100   -2.65523200   -2.13141300
 H                 -0.39378800   -2.34938100    0.44293800
 C                  2.01628000    0.99837100    0.22416200
 C                  3.36441700    1.03482900    0.55862500
 C                  4.19488400   -0.05903800    0.26152100
 C                  3.58709600   -1.15527900   -0.37476500
 C                  2.23116800   -1.11832800   -0.67186200
 N                  1.44802700   -0.06346100   -0.38110800
 H                  1.36073500    1.84010400    0.42456400
 H                  3.76359800    1.92944800    1.02445800
 H                  4.15584600   -2.04621000   -0.61856300
 H                  1.74291500   -1.95993600   -1.15249800
 C                  5.63915200   -0.05818500    0.59852700
 C                  6.57038800   -0.71206000   -0.22837900
 C                  6.10804600    0.59583100    1.75207300
 C                  7.92852200   -0.70912100    0.08804100
 H                  6.23480800   -1.20283900   -1.13754200
 C                  7.46581900    0.59208800    2.07002300
 H                  5.40500000    1.08858900    2.41738500
 C                  8.38112700   -0.05893400    1.23900900
 H                  8.63428200   -1.21032800   -0.56885700
 H                  7.80770600    1.09468100    2.97074300
 H                  9.43930800   -0.05893400    1.48594800
 Ni                -0.58403100   -0.07770900   -0.77571300
 C                 -3.66059600   -1.11610000    2.52357000
 N                 -4.73021800   -0.95279800    2.94411000
 C                 -1.53988800   -4.41067800   -1.00677500
 C                 -0.52683000   -5.20691400   -0.44598900
 C                 -2.82034600   -4.97081000   -1.13390400
 C                 -0.78323300   -6.51236500   -0.02399500
 H                  0.47737700   -4.79878500   -0.34522300
 C                 -3.08482200   -6.27708000   -0.70961900
 H                 -3.61802200   -4.37985300   -1.57966600
 C                 -2.06694100   -7.05304200   -0.15197400
 H                  0.01949600   -7.11091500    0.40035100
 H                 -4.08567800   -6.68770300   -0.81996900
 H                 -2.26840700   -8.06994900    0.17493600
 C                  1.16577400    1.00715500   -3.99531100
 C                  0.64260900    1.97033000   -2.89960000
 C                 -0.51040600    1.33774500   -2.19010300
 C                 -1.32607900    0.37296300   -2.72844000
 C                 -1.00507800   -0.31726000   -4.05536700
 C                  0.01618400    0.49434600   -4.87064600
 H                  1.68702000    0.16127000   -3.52760700
 H                  1.44503900    2.25124600   -2.21032700
 H                 -2.34276300    0.26150300   -2.34471500
 H                 -0.62115100   -1.32847000   -3.86990600
 H                 -0.48832400    1.35362500   -5.33305100
 O                 -0.18766500    3.61336400    0.12967800
 S                 -1.38101700    3.94139800   -0.66805800
 O                 -1.51402100    5.33150000   -1.13164100
 O                 -1.71342600    2.92426000   -1.74658600
 C                 -2.81993500    3.71827800    0.49357500
 F                 -2.97765100    2.42966100    0.83939600
 F                 -3.95608700    4.13315400   -0.08589400
 F                 -2.62758900    4.43269200    1.61212700
 H                 -1.93529400   -0.44301500   -4.62351800
 H                  0.40617400   -0.12357200   -5.68877400
 H                  1.90586800    1.54245300   -4.60233900
 H                  0.28853100    2.89021900   -3.37911300

78    
TS7a-7   SCF Done:  E(UM06) =  -2593.37146158 
 O                  0.62905800    2.06244700    1.18463200
 C                  0.30223800    3.06461300    0.56501200
 C                  0.97728600    3.46606300   -0.75924500
 O                 -0.67626400    3.81152100    1.06617600
 H                  0.18320800    3.57616600   -1.51171800
 C                 -1.22324800    5.00578100    0.42465000
 H                 -0.51261700    5.82459200    0.56079300
 H                 -1.35652600    4.81576400   -0.64379600
 C                 -2.54705100    5.30033800    1.09844300
 H                 -2.98209200    6.20142500    0.65239500
 H                 -3.24968300    4.47161300    0.96205000
 H                 -2.41102400    5.47718600    2.17027600
 C                  2.00801000    2.43194600   -1.28391000
 H                  2.42923800    2.89175500   -2.19371200
 H                  2.83293900    2.37022200   -0.56502800
 C                  1.39469200    1.05305200   -1.58572700
 C                  2.21659700    0.30650700   -2.67354600
 H                  2.25594400    0.93410200   -3.58321800
 H                  1.66535300   -0.59955900   -2.95314400
 H                  0.42148100    1.24519500   -2.07223100
 C                 -1.99361600    0.41362600    0.86856000
 C                 -3.37618900    0.40386100    0.73439100
 C                 -3.96262600   -0.03480700   -0.46469000
 C                 -3.08033300   -0.44599200   -1.47793000
 C                 -1.70887500   -0.40539400   -1.26271300
 N                 -1.15731800    0.01777000   -0.10982000
 H                 -1.52893900    0.74567800    1.78981100
 H                 -3.98809100    0.71157000    1.57573700
 H                 -3.45057300   -0.77852400   -2.44189200
 H                 -1.01772100   -0.71942200   -2.03657800
 C                 -5.43379500   -0.06171600   -0.64893400
 C                 -6.04260800   -1.05084500   -1.44220100
 C                 -6.25199600    0.90196600   -0.03231500
 C                 -7.42665500   -1.07547500   -1.61107200
 H                 -5.43402200   -1.82067600   -1.90768800
 C                 -7.63528100    0.87916400   -0.20709600
 H                 -5.80157200    1.68746000    0.56760900
 C                 -8.22795900   -0.11005300   -0.99609300
 H                 -7.87964600   -1.85388200   -2.21908100
 H                 -8.24977300    1.63813700    0.26958700
 H                 -9.30605900   -0.12881400   -1.13047900
 Ni                 0.92312300    0.02988900    0.12279300
 C                  1.62085500    4.77905500   -0.61272000
 N                  2.16313000    5.80021900   -0.50547200
 C                  3.64541200   -0.09449200   -2.34737200
 C                  4.70196700    0.82791500   -2.43567000
 C                  3.96277700   -1.41587200   -1.99175700
 C                  6.01849100    0.45351700   -2.15455700
 H                  4.49501500    1.85003800   -2.74368000
 C                  5.27825500   -1.79817100   -1.71362000
 H                  3.16584400   -2.15247000   -1.93396100
 C                  6.31314300   -0.86265800   -1.78887100
 H                  6.81589900    1.18902500   -2.23241300
 H                  5.49347200   -2.82979100   -1.44479900
 H                  7.33774500   -1.15752000   -1.57661100
 C                  2.43391600   -0.00178500    4.02875800
 C                  1.16264900   -0.44952800    3.27529000
 C                  1.47114400   -0.78619900    1.84841800
 C                  2.66962100   -0.52334100    1.21201600
 C                  3.72089700    0.36084100    1.87382400
 C                  3.23552200    1.00009200    3.18577200
 H                  3.05620400   -0.88101600    4.24537200
 H                  0.71168100   -1.32252000    3.75820100
 H                  3.03166900   -1.16481800    0.41489400
 H                  4.59215900   -0.27987200    2.08101900
 H                  2.60348000    1.86955500    2.96479900
 O                  1.10714300   -2.70050400    1.75516700
 S                  0.82288100   -3.22066900    0.35666700
 O                  0.83117700   -2.12562600   -0.65485300
 O                  1.55347800   -4.44019100    0.00297400
 C                 -0.96146700   -3.74568700    0.47814000
 F                 -1.06144000   -4.84398300    1.23338200
 F                 -1.43832800   -4.01212800   -0.74345500
 F                 -1.70367500   -2.77759600    1.02914600
 H                  4.07002000    1.12858000    1.17248400
 H                  4.10114400    1.36824500    3.74979100
 H                  2.14952300    0.43997400    4.99164400
 H                  0.40573400    0.34474900    3.30188600

78    
TS11a-1   SCF Done:  E(UM06) =  -2593.37323304 
 O                 -3.89486300   -2.78111700   -0.87407500
 C                 -3.52099800   -3.55300500   -0.01846900
 C                 -2.04946900   -3.57538000    0.47101000
 O                 -4.38973500   -4.42851900    0.50166600
 H                 -2.01151500   -3.86282600    1.52750200
 C                 -4.03920300   -5.38079900    1.54600500
 H                 -3.17490800   -5.97186500    1.22845100
 H                 -3.78504600   -4.83059100    2.45804600
 C                 -5.25023600   -6.26496000    1.76353700
 H                 -5.02954000   -6.99080000    2.55390900
 H                 -6.11786600   -5.67180300    2.07058600
 H                 -5.50363500   -6.81328600    0.85035700
 C                 -1.35661400   -2.19834300    0.30964700
 H                 -0.29178000   -2.34779300    0.50933000
 H                 -1.44883200   -1.88159400   -0.73525300
 C                 -1.94262900   -1.12770500    1.24969000
 C                 -1.17922400    0.21361900    1.30945300
 H                 -1.90385400    1.01247200    1.48649700
 H                 -2.97125100   -0.92784700    0.92845300
 H                 -2.01732100   -1.56660600    2.25967600
 C                  2.51060400    0.91510600    0.09006000
 C                  3.86076700    0.59152700    0.09340300
 C                  4.30564500   -0.58262900   -0.53634400
 C                  3.32041400   -1.37860600   -1.14581400
 C                  1.99074800   -0.98227800   -1.10991400
 N                  1.57508700    0.14795800   -0.50370700
 H                  2.15467700    1.81833400    0.57204200
 H                  4.56032700    1.26951200    0.57021400
 H                  3.57718600   -2.31339200   -1.63288700
 H                  1.22277600   -1.58977500   -1.57846600
 C                  5.73932700   -0.95985200   -0.55968900
 C                  6.28857000   -1.62543900   -1.67029300
 C                  6.58060900   -0.65696700    0.52609300
 C                  7.63848400   -1.97451100   -1.69472100
 H                  5.66332400   -1.84809800   -2.53014000
 C                  7.92872600   -1.01287700    0.50222500
 H                  6.17358900   -0.16524500    1.40486400
 C                  8.46314800   -1.67112300   -0.60836800
 H                  8.04719100   -2.47898500   -2.56608400
 H                  8.56057700   -0.77975000    1.35500600
 H                  9.51439700   -1.94542900   -0.62719000
 Ni                -0.40644200    0.72898900   -0.54563300
 C                 -1.33060200   -4.60819900   -0.28470600
 N                 -0.75032200   -5.40813900   -0.89498700
 C                 -0.11970000    0.30508000    2.35615800
 C                  0.17579400    1.54733600    2.96772000
 C                  0.63209000   -0.80386300    2.80848200
 C                  1.16092200    1.67716800    3.94465700
 H                 -0.39171000    2.42425400    2.67363400
 C                  1.61986200   -0.67654600    3.78864300
 H                  0.44254900   -1.79079100    2.39760100
 C                  1.89894900    0.56463900    4.36418200
 H                  1.34596000    2.65258500    4.39012200
 H                  2.17025800   -1.55969900    4.10711900
 H                  2.66506400    0.66274400    5.12901200
 C                 -3.33467200    0.20339900   -3.45679200
 C                 -3.16682700    0.56294400   -1.96617700
 C                 -1.85158500    1.25171700   -1.72744400
 C                 -0.81492600    1.29963300   -2.64249400
 C                 -0.86378300    0.48508400   -3.92876200
 C                 -2.06451300   -0.47190500   -3.99019500
 H                 -3.53772100    1.11436900   -4.03629100
 H                 -3.97863300    1.21556900   -1.62945800
 H                 -0.07675800    2.09659300   -2.61694900
 H                 -0.92597500    1.19846800   -4.76569100
 H                 -1.85987700   -1.37283400   -3.39455400
 O                 -2.33453800    2.92837000   -1.16757200
 S                 -1.20483100    3.76742000   -0.55976100
 O                 -0.08510800    2.89338600   -0.10696800
 O                 -0.84535500    4.95712200   -1.33012800
 C                 -2.01276400    4.40859400    0.99559400
 F                 -2.95319600    5.29711000    0.67286400
 F                 -1.08715100    4.99940700    1.75667100
 F                 -2.57378000    3.41095500    1.68467900
 H                  0.07631400   -0.06390900   -4.07270000
 H                 -2.20966500   -0.80598200   -5.02439000
 H                 -4.20284500   -0.45600000   -3.57044900
 H                 -3.22870600   -0.34548900   -1.35672400

78    
TS11a-2   SCF Done:  E(UM06) =  -2593.37166908
 O                 -3.29481400    2.02914400    0.58864700
 C                 -3.05500700    3.15881800    0.22462900
 C                 -1.63141900    3.76409900    0.33986600
 O                 -4.04276000    3.91753600   -0.26748700
 H                 -1.47013900    4.49727500   -0.45778500
 C                 -3.84705300    5.28960100   -0.71333100
 H                 -3.38309200    5.87186100    0.08847500
 H                 -3.18680200    5.29035100   -1.58679000
 C                 -5.21398500    5.84142100   -1.06357900
 H                 -5.10723000    6.87351800   -1.41516700
 H                 -5.68260300    5.25168800   -1.85827200
 H                 -5.87240600    5.83997100   -0.18874900
 C                 -0.52961700    2.67778800    0.24517300
 H                  0.41628000    3.14596800    0.53027500
 H                 -0.74608900    1.90105200    0.98682500
 C                 -0.43253400    2.06239900   -1.16438800
 C                  0.76317100    1.11339500   -1.40684000
 H                  0.45829300    0.36697200   -2.15142800
 H                 -1.36041700    1.50902700   -1.34919900
 H                 -0.41527700    2.88847800   -1.89575800
 C                 -1.27174800   -1.75007200   -1.06450100
 C                 -2.47024500   -2.43191200   -1.22055000
 C                 -3.41473700   -2.43989400   -0.18003200
 C                 -3.06858700   -1.73761700    0.98602600
 C                 -1.84909100   -1.07886800    1.06204200
 N                 -0.95044300   -1.07600600    0.05794500
 H                 -0.53610100   -1.73377100   -1.86125100
 H                 -2.67089100   -2.93413700   -2.16075000
 H                 -3.73343600   -1.71412300    1.84266200
 H                 -1.57067500   -0.53824000    1.96067000
 C                 -4.70937100   -3.15040800   -0.30759400
 C                 -5.86708100   -2.64869000    0.31376100
 C                 -4.80735600   -4.33827900   -1.05428100
 C                 -7.08613900   -3.31421200    0.18892800
 H                 -5.81966600   -1.71940200    0.87411900
 C                 -6.02609400   -5.00562700   -1.17211100
 H                 -3.92136800   -4.75584900   -1.52390000
 C                 -7.17002100   -4.49549000   -0.55267000
 H                 -7.97238300   -2.90559900    0.66683800
 H                 -6.08031700   -5.92765700   -1.74457500
 H                 -8.11997100   -5.01447300   -0.64769900
 Ni                 0.90052000   -0.16601100    0.22378600
 C                 -1.54665000    4.48585100    1.61524800
 N                 -1.47018400    5.04093200    2.63267000
 C                  2.00716400    1.76453400   -1.90723300
 C                  2.87988800    1.05252200   -2.76305600
 C                  2.37675500    3.09610400   -1.60871400
 C                  4.05012700    1.61649600   -3.26421700
 H                  2.62644700    0.03120000   -3.03481000
 C                  3.54950300    3.66639700   -2.11340800
 H                  1.73722800    3.70951600   -0.98143700
 C                  4.40026100    2.93300400   -2.94192900
 H                  4.69000400    1.02703700   -3.91736700
 H                  3.79264300    4.69613000   -1.85868100
 H                  5.31133300    3.37693800   -3.33476400
 C                  2.41030200    2.01011100    2.96590600
 C                  3.12933900    1.41519500    1.73078100
 C                  2.45196600    0.14241500    1.33845200
 C                  1.76093000   -0.69559200    2.18856600
 C                  1.35030600   -0.21431800    3.58107300
 C                  2.22803400    0.95278200    4.06108300
 H                  1.43188000    2.41176900    2.67079200
 H                  3.15362200    2.13004800    0.90271300
 H                  1.65360100   -1.75333700    1.97519800
 H                  0.29438100    0.09488900    3.58361600
 H                  3.21434000    0.56853800    4.35525000
 O                  3.82136600   -0.76847300    0.43739700
 S                  3.40799600   -1.84873100   -0.56048500
 O                  1.92345300   -1.88998800   -0.71084700
 O                  4.22151600   -1.89549300   -1.77317600
 C                  3.81321900   -3.43816500    0.32907800
 F                  5.11992900   -3.48433800    0.59560400
 F                  3.48351600   -4.47070500   -0.45152400
 F                  3.13251100   -3.53081600    1.47787900
 H                  1.41912000   -1.05579700    4.28164900
 H                  1.78170800    1.40581200    4.95475900
 H                  3.00198700    2.85602300    3.33474900
 H                  4.16882900    1.19002400    2.00026400

78    
TS11a-3   SCF Done:  E(UM06) =  -2593.37065353
 O                 -3.52988800   -1.20352000   -2.69533900
 C                 -4.34218400   -0.31379000   -2.58399400
 C                 -4.38083000    0.61419900   -1.34146000
 O                 -5.25473600   -0.13040700   -3.55053700
 H                 -4.65181700    1.62980100   -1.65356700
 C                 -6.24840600    0.93126500   -3.51954600
 H                 -6.81833200    0.87546200   -2.58720200
 H                 -5.73845600    1.89898400   -3.57154300
 C                 -7.15263700    0.72825100   -4.71855400
 H                 -7.91150500    1.51828300   -4.73688700
 H                 -6.58180800    0.77434000   -5.65182500
 H                 -7.66166200   -0.23963500   -4.66469900
 C                 -3.02114700    0.66090800   -0.59739400
 H                 -3.19140400    1.16951400    0.35618900
 H                 -2.70874600   -0.36221900   -0.37541900
 C                 -1.93350000    1.38388700   -1.41237600
 C                 -0.58736800    1.64591900   -0.70884800
 H                  0.20613100    1.57952400   -1.46232700
 H                 -1.73611800    0.77661000   -2.30339000
 H                 -2.35896100    2.33483100   -1.77961300
 C                  2.26610800   -0.44516200   -1.22397600
 C                  3.53222100   -0.52951300   -1.78667200
 C                  4.64291400   -0.00807600   -1.10167000
 C                  4.38851000    0.57969700    0.14883400
 C                  3.09216800    0.61968800    0.64489600
 N                  2.03472900    0.11861200   -0.02232400
 H                  1.40079500   -0.84871000   -1.73781300
 H                  3.64766400   -1.02056500   -2.74693200
 H                  5.18801300    1.02553800    0.73082200
 H                  2.88441500    1.07746900    1.60614500
 C                  6.01064000   -0.07170000   -1.66970500
 C                  7.13053500   -0.22217200   -0.83236100
 C                  6.21647200    0.01947100   -3.05796500
 C                  8.41650300   -0.28143100   -1.36832300
 H                  6.99295800   -0.32012200    0.24058700
 C                  7.50384200   -0.03332700   -3.59131000
 H                  5.36789400    0.15759600   -3.72159000
 C                  8.60832800   -0.18508400   -2.74902500
 H                  9.26884900   -0.40857700   -0.70639800
 H                  7.64401200    0.04943500   -4.66569200
 H                  9.61105900   -0.22881000   -3.16538100
 Ni                 0.10471600    0.29664700    0.70263700
 C                 -5.44371700    0.14435900   -0.44433700
 N                 -6.27035600   -0.23150000    0.28009000
 C                 -0.44090700    2.94458600    0.00464300
 C                  0.83954600    3.53896000    0.14882000
 C                 -1.52311300    3.64906000    0.58660900
 C                  1.02787400    4.73431800    0.84047600
 H                  1.69583700    3.05296400   -0.31408100
 C                 -1.33490700    4.85088100    1.27306600
 H                 -2.53124000    3.25589800    0.49453100
 C                 -0.05916800    5.40325000    1.41492100
 H                  2.02821400    5.15561000    0.91737000
 H                 -2.19709500    5.36116400    1.69784000
 H                  0.08413200    6.33894300    1.94875200
 C                  0.60601900    1.19033800    4.38415700
 C                  1.03126500   -0.13755800    3.70387700
 C                  0.12680600   -0.37858600    2.54395700
 C                 -1.17831500    0.04263100    2.43760100
 C                 -1.73290000    1.10609800    3.38550200
 C                 -0.89948400    1.20084400    4.67505000
 H                  0.86752200    2.03846700    3.73726200
 H                  2.08527800   -0.10821900    3.40932300
 H                 -1.89497900   -0.51721600    1.84406100
 H                 -1.75181600    2.07976100    2.87866700
 H                 -1.14134200    0.35196400    5.32907200
 O                  0.24408600   -2.33849900    2.32126600
 S                  0.04117700   -2.80470000    0.89272000
 O                 -0.36692600   -1.67023700   -0.00196800
 O                  1.07398800   -3.70772900    0.38247300
 C                 -1.52065500   -3.81088200    1.00182000
 F                 -1.35178500   -4.82784200    1.85047400
 F                 -1.82979000   -4.28945900   -0.20477000
 F                 -2.52556500   -3.04148200    1.43779200
 H                 -2.77568900    0.85982000    3.61999800
 H                 -1.17200500    2.11202100    5.22105100
 H                  1.18308800    1.30171400    5.30950000
 H                  0.91461600   -0.95816300    4.42254500

78    
TS11a-4   SCF Done:  E(UM06) =  -2593.37234415
 O                  1.84453500    4.13158200   -1.30921600
 C                  1.03459400    4.61452700   -0.55238800
 C                 -0.16747900    3.79620200   -0.01392800
 O                  1.15981100    5.89947800   -0.18349800
 H                 -0.46357100    4.17213300    0.97135900
 C                  0.22462900    6.57066800    0.70428700
 H                 -0.79344300    6.46101400    0.31784000
 H                  0.28312800    6.11507300    1.69846300
 C                  0.62945500    8.03049300    0.75262700
 H                 -0.04745400    8.57221600    1.42251300
 H                  1.65153900    8.14051300    1.12978400
 H                  0.57063400    8.48544900   -0.24157300
 C                  0.15100900    2.28302200    0.10709500
 H                 -0.78820700    1.78137300    0.35162500
 H                  0.47506800    1.90796900   -0.86568300
 C                  1.22649000    1.99142500    1.17567100
 C                  1.25704900    0.57069800    1.76970300
 H                  2.27923200    0.36383000    2.10576700
 H                  2.20355700    2.20105700    0.72774400
 H                  1.10667000    2.72223400    1.99593900
 C                 -2.06043900   -1.44655400    0.85276900
 C                 -3.40595500   -1.53154400    0.52110100
 C                 -3.84088800   -1.13940500   -0.75600900
 C                 -2.85081800   -0.67570300   -1.63959700
 C                 -1.52490700   -0.62338700   -1.23270100
 N                 -1.11904300   -0.99856200   -0.00256700
 H                 -1.71360000   -1.75088900    1.83486400
 H                 -4.10272600   -1.92441000    1.25375500
 H                 -3.10710500   -0.33253000   -2.63613800
 H                 -0.75194200   -0.26242700   -1.90233400
 C                 -5.26771800   -1.21363600   -1.15151700
 C                 -5.63103600   -1.50570200   -2.47853800
 C                 -6.28794200   -0.99469600   -0.20828000
 C                 -6.97331700   -1.58004000   -2.84897400
 H                 -4.86091800   -1.70067700   -3.21914700
 C                 -7.62955700   -1.06369900   -0.58219300
 H                 -6.03161900   -0.74259900    0.81665300
 C                 -7.97741700   -1.35827400   -1.90298100
 H                 -7.23438000   -1.81647900   -3.87693100
 H                 -8.40361000   -0.88136700    0.15832700
 H                 -9.02312400   -1.41391100   -2.19303500
 Ni                 0.87682100   -1.04562100    0.53381400
 C                 -1.30585400    4.01598800   -0.91491900
 N                 -2.20660100    4.17367500   -1.63120400
 C                  0.32468900    0.30176700    2.89997500
 C                  0.61437800   -0.72888200    3.83033900
 C                 -0.88182200    1.01026400    3.11481200
 C                 -0.24583200   -1.04562200    4.88045800
 H                  1.55085200   -1.27192300    3.73354000
 C                 -1.74189900    0.69749300    4.16989800
 H                 -1.15211900    1.82889300    2.45609400
 C                 -1.43974000   -0.33744700    5.05846600
 H                  0.02528200   -1.83943700    5.57332500
 H                 -2.65522100    1.27447300    4.29983400
 H                 -2.11013200   -0.57780200    5.87932400
 C                  2.54999300   -3.87131400    2.52937400
 C                  3.22615700   -2.66790200    1.82928100
 C                  2.39493800   -2.24049200    0.66045500
 C                  1.55644400   -3.06578900   -0.05928900
 C                  1.15574400   -4.43703400    0.48425800
 C                  2.16920000   -4.95690300    1.51614500
 H                  1.65376500   -3.53367700    3.06594900
 H                  3.39317900   -1.84442900    2.53090400
 H                  1.31378900   -2.85212100   -1.09511400
 H                  0.15522400   -4.38800200    0.93818500
 H                  3.07606600   -5.29485100    0.99604200
 O                  3.68400900   -1.41373700   -0.41608500
 S                  3.16823100   -0.40607300   -1.44233000
 O                  1.67787700   -0.31329800   -1.39287100
 O                  3.93488700    0.83570000   -1.49294900
 C                  3.48889500   -1.26524600   -3.06522600
 F                  4.79893700   -1.46034900   -3.22482400
 F                  3.02814000   -0.50787500   -4.06355000
 F                  2.86437800   -2.44838300   -3.09228800
 H                  1.07260600   -5.13946600   -0.35440900
 H                  1.75381500   -5.83003300    2.03413700
 H                  3.24291400   -4.26699400    3.28130000
 H                  4.21034500   -2.98143000    1.45982300

78    
TS11a-5   SCF Done:  E(UM06) =  -2593.36865311
 O                  0.36273100    1.94240200   -0.13793900
 C                  0.75215000    2.97824300    0.38075200
 C                  0.47945100    3.29981000    1.86671900
 O                  1.38952400    3.85811500   -0.37598400
 H                  1.41415700    3.64880600    2.32392600
 C                  2.00256700    5.08292600    0.13608700
 H                  1.22379200    5.72488600    0.55585600
 H                  2.71648700    4.81468100    0.92016900
 C                  2.69452700    5.74837600   -1.03438700
 H                  3.17732700    6.66848400   -0.68728500
 H                  3.45990800    5.09188100   -1.45966700
 H                  1.97603100    6.00914800   -1.81822600
 C                 -0.04020700    2.06565800    2.63910000
 H                 -0.32741100    2.40998400    3.63767700
 H                 -0.95298700    1.71613400    2.14858200
 C                  1.00310300    0.92508900    2.73460900
 C                  0.46694600   -0.40833300    2.17959600
 H                  1.91986000    1.22129600    2.20807600
 H                  1.30119600    0.82020700    3.79144700
 C                 -2.49647000   -1.13614900    0.52994100
 C                 -3.88417100   -1.16825000    0.46883600
 C                 -4.57762700   -0.16386100   -0.22710300
 C                 -3.79373800    0.83262600   -0.83242300
 C                 -2.40864800    0.78653500   -0.72658000
 N                 -1.75328600   -0.17971700   -0.05641300
 H                 -1.94945200   -1.90629900    1.06360800
 H                 -4.41380400   -1.98563100    0.94649500
 H                 -4.25413500    1.65590500   -1.36829100
 H                 -1.79276000    1.55309400   -1.18370900
 C                 -6.05751800   -0.15750800   -0.32018800
 C                 -6.70207400    0.33152000   -1.47056000
 C                 -6.84716100   -0.64174800    0.73809200
 C                 -8.09366000    0.33263200   -1.56046800
 H                 -6.11098100    0.68840800   -2.30910800
 C                 -8.23877200   -0.63421200    0.64876300
 H                 -6.37082400   -1.00236200    1.64523900
 C                 -8.86710500   -0.14867100   -0.50095700
 H                 -8.57363700    0.70504300   -2.46144000
 H                 -8.83254000   -1.00288900    1.48083900
 H                 -9.95147600   -0.14531600   -0.57075600
 Ni                 0.39221200   -0.26962200    0.10591500
 C                 -0.48563300    4.40561000    1.94779400
 N                 -1.27055900    5.25797400    2.02307000
 C                 -0.52717300   -2.68030100   -3.26466900
 C                 -0.20977400   -1.20449500   -2.93893400
 C                  0.66102900   -1.09979300   -1.72519800
 C                  0.94883700   -2.13340600   -0.86314200
 C                  0.20429700   -3.45979000   -0.96526700
 C                 -0.93725900   -3.43862600   -1.99507500
 H                  0.36182300   -3.15325700   -3.70373200
 H                  0.29525400   -0.72148800   -3.78116600
 H                  1.87439500   -2.15131500   -0.29753000
 H                  0.94947200   -4.21438200   -1.26248100
 H                 -1.82568100   -2.96003400   -1.56185700
 O                  2.27786100   -0.31029900   -2.45489900
 S                  3.21780700    0.32290200   -1.43923300
 O                  3.79341900    1.59994500   -1.86578200
 O                  2.66868700    0.23294800   -0.05908600
 C                  4.65295400   -0.86365300   -1.41562300
 F                  4.23819300   -2.09796600   -1.10207800
 F                  5.54739300   -0.46612000   -0.50361300
 F                  5.24120300   -0.89992300   -2.61562800
 H                 -0.15929100   -3.77076000    0.02159300
 H                 -1.22157400   -4.46924500   -2.23918100
 H                 -1.32345700   -2.72334500   -4.01748500
 H                 -1.13725100   -0.64160900   -2.77404800
 H                 -0.57725500   -0.52200100    2.50036400
 C                  1.22362400   -1.61078900    2.61881200
 C                  2.62723600   -1.61623900    2.79367600
 C                  0.55476700   -2.82960400    2.88807000
 C                  3.31398900   -2.76711300    3.18655300
 H                  3.19006400   -0.70657100    2.60565600
 C                  1.23867400   -3.97957000    3.27921800
 H                 -0.53019300   -2.86252300    2.79539300
 C                  2.63009700   -3.96157500    3.43055200
 H                  4.39486300   -2.72684700    3.30806300
 H                  0.68155300   -4.89278300    3.47988700
 H                  3.16616000   -4.85496400    3.74041200

78    
TS11a-6   SCF Done:  E(UM06) =  -2593.36817189
 O                  0.25201200    2.28481800   -0.34152300
 C                 -0.08989700    3.43420100   -0.09319700
 C                 -1.33919200    3.75721300    0.75094400
 O                  0.65755800    4.41765700   -0.57068400
 H                 -1.06398500    4.53534600    1.47410400
 C                  0.40812600    5.83600800   -0.30079300
 H                 -0.59861300    6.09191000   -0.63972400
 H                  0.48528300    6.00305100    0.77793600
 C                  1.45939100    6.61784300   -1.05863100
 H                  1.30764000    7.68701300   -0.87470200
 H                  2.46691900    6.34860500   -0.72550100
 H                  1.38094100    6.43813400   -2.13564700
 C                 -1.86144700    2.52187200    1.52229100
 H                 -2.74575900    2.85056200    2.07747500
 H                 -2.20963500    1.77789400    0.79924600
 C                 -0.78860400    1.92407700    2.47476400
 C                 -0.43033200    0.44083300    2.24332800
 H                  0.59687500    0.28046000    2.59503300
 H                  0.13507100    2.50941700    2.38176700
 H                 -1.12605700    2.07998700    3.51104200
 C                  2.71992900    0.44952700   -0.75989400
 C                  4.09003300    0.24814000   -0.86372600
 C                  4.73741200   -0.64411400    0.00790100
 C                  3.92668700   -1.29293000    0.95426800
 C                  2.56260200   -1.03336200    0.99311100
 N                  1.95190300   -0.17701300    0.15282700
 H                  2.20858300    1.13687000   -1.42383500
 H                  4.64035600    0.77129300   -1.63857400
 H                  4.35219000   -1.98004300    1.67785700
 H                  1.92882100   -1.51810300    1.72769700
 C                  6.19825700   -0.88695700   -0.06626100
 C                  6.73134900   -2.15421500    0.23037500
 C                  7.08117600    0.14433300   -0.43413800
 C                  8.10485500   -2.38350000    0.15643900
 H                  6.06646200   -2.97125500    0.49497100
 C                  8.45497600   -0.08551900   -0.50122800
 H                  6.69555400    1.13807500   -0.64277500
 C                  8.97175600   -1.35018000   -0.20832000
 H                  8.49718500   -3.37213700    0.37876800
 H                  9.12233100    0.72635300   -0.77740000
 H                 10.04208900   -1.52924000   -0.26350600
 Ni                -0.13120600    0.17848800    0.22414600
 C                 -2.38163500    4.32395500   -0.11600800
 N                 -3.21610300    4.75744400   -0.79666900
 C                 -1.30996100   -0.54364500    2.93925300
 C                 -0.79327700   -1.79272800    3.35289000
 C                 -2.66161700   -0.28897500    3.25216100
 C                 -1.57890100   -2.73651000    4.01126000
 H                  0.25368800   -2.01919100    3.15729400
 C                 -3.45309100   -1.23263500    3.91118100
 H                 -3.11252100    0.65815500    2.97053200
 C                 -2.92245100   -2.46592000    4.29416800
 H                 -1.13848400   -3.68410400    4.31505200
 H                 -4.49329900   -0.99789700    4.12662700
 H                 -3.53860100   -3.19889900    4.80852600
 C                 -0.20439500   -3.38121800   -1.88758100
 C                 -0.47286600   -2.77204800   -0.49677300
 C                 -0.93183500   -1.35031600   -0.63700500
 C                 -0.75203900   -0.57151000   -1.75281500
 C                  0.03336200   -1.08608900   -2.95287600
 C                  0.70233600   -2.44921800   -2.70366100
 H                 -1.15897400   -3.52595700   -2.41059700
 H                 -1.22259500   -3.34585500    0.05490200
 H                 -1.39224700    0.29047100   -1.92495300
 H                 -0.67971500   -1.17492200   -3.78701400
 H                  1.64611800   -2.30708300   -2.15975300
 O                 -2.74167000   -1.51886200   -0.05469900
 S                 -3.95179700   -0.80296500   -0.65741200
 O                 -5.14945400   -0.98718800    0.16890900
 O                 -3.65647600    0.54960500   -1.15885800
 C                 -4.29549300   -1.81263400   -2.18526200
 F                 -3.27873300   -1.73549100   -3.05923700
 F                 -5.40346900   -1.36076100   -2.78687700
 F                 -4.47560800   -3.09961500   -1.86225200
 H                  0.77870400   -0.34536900   -3.27105800
 H                  0.95899500   -2.90736400   -3.66647100
 H                  0.25795900   -4.36878700   -1.77080700
 H                  0.44388700   -2.79875100    0.10606700

78    
TS11a-7   SCF Done:  E(UM06) =  -2593.36534916 
 O                 -1.03268900    2.18816300   -0.72299400
 C                 -1.64011800    3.25183400   -0.71464700
 C                 -2.87656300    3.49698800    0.17099600
 O                 -1.19156400    4.21711500   -1.50077700
 H                 -2.76459600    4.48539500    0.63515600
 C                 -1.79807400    5.54831000   -1.58998000
 H                 -2.82961700    5.44255500   -1.93470600
 H                 -1.78878600    6.00566600   -0.59652000
 C                 -0.96589100    6.34385900   -2.57230700
 H                 -1.39084200    7.34932400   -2.66366400
 H                  0.06919400    6.43562900   -2.22783900
 H                 -0.97133200    5.87526200   -3.56154700
 C                 -3.02704600    2.43621300    1.28720500
 H                 -3.93613200    2.69556900    1.83957600
 H                 -3.20117400    1.46237800    0.82323100
 C                 -1.79323900    2.38469200    2.22994300
 C                 -1.00995800    1.06051200    2.24640000
 H                  0.01511200    1.27397400    2.57661300
 H                 -1.09633000    3.18455800    1.94461600
 H                 -2.13248700    2.64840800    3.24438500
 C                  1.97275300    1.68255500   -0.27941600
 C                  3.35397400    1.82637500   -0.30099000
 C                  4.17578000    0.82010500    0.23362700
 C                  3.52274600   -0.30255700    0.76931600
 C                  2.13699000   -0.37214200    0.75347200
 N                  1.35988600    0.60343000    0.24198100
 H                  1.32514200    2.44207900   -0.70163300
 H                  3.78164300    2.71158900   -0.75955200
 H                  4.08358600   -1.11735300    1.21419200
 H                  1.62280800   -1.23796200    1.15806800
 C                  5.65387800    0.93283200    0.23078500
 C                  6.45959000   -0.21053000    0.08390900
 C                  6.28088200    2.18327900    0.37603700
 C                  7.85002200   -0.10484300    0.07897300
 H                  5.99601900   -1.18310200   -0.05336900
 C                  7.67162400    2.28588500    0.37729200
 H                  5.67866600    3.07653400    0.51512500
 C                  8.46121600    1.14290100    0.22721100
 H                  8.45578000   -0.99821700   -0.04636600
 H                  8.13854500    3.25926100    0.50151200
 H                  9.54482300    1.22397500    0.22589800
 Ni                -0.67231000    0.32734700    0.33067400
 C                 -4.07759900    3.54598500   -0.67428200
 N                 -5.03618700    3.55273800   -1.32936900
 C                 -1.56018000   -0.01244500    3.12240600
 C                 -0.69745100   -0.99263100    3.67089800
 C                 -2.93027400   -0.13059700    3.45121500
 C                 -1.17120400   -2.03497300    4.46402700
 H                  0.37032700   -0.92243400    3.46878200
 C                 -3.40682900   -1.17457100    4.24852700
 H                 -3.63969100    0.60502400    3.08333600
 C                 -2.53595200   -2.14025600    4.75802700
 H                 -0.47050300   -2.76504800    4.86364600
 H                 -4.46945500   -1.22702400    4.47735200
 H                 -2.90809300   -2.95090000    5.37893500
 C                 -3.06731400   -0.94238200   -2.86330500
 C                 -1.63287600   -0.44331500   -2.58414700
 C                 -1.20898500   -0.81552700   -1.19704000
 C                 -2.04874800   -1.24389300   -0.19885100
 C                 -3.56026800   -1.26444300   -0.39315000
 C                 -4.00221000   -0.58352800   -1.69911600
 H                 -3.04822600   -2.03201900   -2.99712700
 H                 -0.92455300   -0.86673000   -3.30222400
 H                 -1.65572300   -1.86230900    0.60818800
 H                 -3.85903000   -2.32362600   -0.41101600
 H                 -4.01236400    0.50766500   -1.56983200
 O                  0.28886100   -2.05192900   -1.61087000
 S                  0.57054300   -3.39188700   -0.94274700
 O                  1.87043100   -3.94243100   -1.34849200
 O                  0.22864700   -3.42521900    0.49056100
 C                 -0.67985600   -4.51203300   -1.74660500
 F                 -1.93221400   -4.10773600   -1.47530700
 F                 -0.53325600   -5.76365100   -1.29275800
 F                 -0.51832600   -4.51576800   -3.07631400
 H                 -4.06390100   -0.82059600    0.47388600
 H                 -5.03243400   -0.88006600   -1.92961800
 H                 -3.42982400   -0.50377900   -3.80078700
 H                 -1.57469300    0.64646400   -2.69848500

78    
TS13a-1   SCF Done:  E(UM06) =  -2593.35389674  
 O                  0.14485200    4.48294800    0.08371200
 C                 -0.82353300    4.63476600   -0.62986600
 C                 -1.56114100    3.49391400   -1.35329600
 O                 -1.38628900    5.80534100   -0.93139200
 C                 -0.78044000    6.99372300   -0.33728200
 H                  0.25764800    7.05316200   -0.67680000
 C                 -1.59567800    8.18948100   -0.78021200
 H                 -1.16207200    9.09864400   -0.34914300
 H                 -1.59071200    8.29025400   -1.87075300
 H                 -2.63319600    8.10882400   -0.43890000
 C                 -3.11056100    3.50685000   -1.15297400
 H                 -3.53849400    2.71041400   -1.76966000
 C                 -3.54913400    3.35804500    0.27813100
 C                 -4.35261000    2.38740300    0.71808600
 H                 -4.74026600    1.61814900    0.05456700
 H                 -4.65746700    2.33211400    1.76022600
 H                 -3.18939200    4.11349800    0.97801000
 C                  2.62438400   -1.03997400    1.02229200
 C                  4.00698700   -0.90956900    1.06088700
 C                  4.68076900   -0.26128200    0.01259000
 C                  3.88461000    0.22270300   -1.03976000
 C                  2.50740200    0.04796900   -1.00258700
 N                  1.87234300   -0.57382100    0.00818400
 H                  2.08632800   -1.51706200    1.83408200
 H                  4.54608800   -1.28801800    1.92257900
 H                  4.33024100    0.71674700   -1.89653800
 H                  1.88089900    0.41345200   -1.80999900
 C                  6.15389300   -0.09204200    0.01846100
 C                  6.74944300    1.04055800   -0.56513900
 C                  6.98660200   -1.05867200    0.61039200
 C                  8.13448200    1.20178500   -0.55457500
 H                  6.12494500    1.81243300   -1.00544100
 C                  8.37179500   -0.89846400    0.61498100
 H                  6.55046700   -1.95165200    1.04859600
 C                  8.95096000    0.23255100    0.03388700
 H                  8.57546300    2.08889700   -1.00111200
 H                  8.99906800   -1.66079700    1.06905400
 H                 10.03023500    0.35835600    0.04038300
 Ni                -0.23500900   -0.76924500    0.01762400
 C                 -0.97892000    2.21123500   -0.95243300
 N                 -0.55608600    1.17818200   -0.64874200
 C                 -0.58729800   -0.58342700    1.96606500
 C                 -1.07869900   -1.59783300    2.81393100
 C                 -0.27342100    0.64591200    2.58472000
 C                 -1.24425100   -1.40188000    4.19130100
 H                 -1.35413900   -2.56069000    2.39275300
 C                 -0.43545800    0.85484500    3.95990300
 H                  0.10959600    1.47122200    1.98544000
 C                 -0.92221800   -0.17285200    4.77196000
 H                 -1.62830300   -2.21151800    4.80995900
 H                 -0.18265200    1.82037500    4.39538200
 H                 -1.05125000   -0.01667200    5.84083000
 H                 -3.45392300    4.46320900   -1.56322500
 H                 -0.78273900    6.87203900    0.74939600
 H                 -1.36301100    3.61925200   -2.42677700
 C                  0.80540800   -4.43822200   -1.60411900
 C                  0.34339800   -3.76628900   -0.29467200
 C                 -0.51651400   -2.57556700   -0.59649300
 C                 -0.61119200   -1.94967200   -1.81331400
 C                  0.27095900   -2.37593800   -2.98078400
 C                  1.35668400   -3.38753100   -2.57752200
 H                 -0.04368100   -4.96033900   -2.06522800
 H                 -0.21447500   -4.46767700    0.33181600
 H                 -1.48687300   -1.35885300   -2.06511000
 H                 -0.39055600   -2.82994400   -3.73530100
 H                  2.19544500   -2.86298200   -2.09981000
 O                 -2.19770800   -3.12938800    0.15202000
 S                 -3.57365300   -3.10597900   -0.51673000
 O                 -3.53562500   -3.17328600   -1.98358700
 O                 -4.52122000   -3.96896000    0.19811900
 C                 -4.16320700   -1.37561700   -0.15231900
 F                 -4.07734800   -1.09797700    1.15210200
 F                 -5.43763500   -1.23045800   -0.53942000
 F                 -3.42157500   -0.47356000   -0.82747300
 H                  0.72242300   -1.49798000   -3.46139400
 H                  1.75538800   -3.86927500   -3.47837700
 H                  1.56678200   -5.19331400   -1.37462300
 H                  1.21298100   -3.44701300    0.29392900

78    
TS13a-2   SCF Done:  E(UM06) =  -2593.34502908 
 O                 -4.17128600    0.96766200    1.74385200
 C                 -3.62525600    2.03250400    1.93487100
 C                 -2.09645700    2.20924400    2.02698400
 O                 -4.24833900    3.19072100    2.15560800
 C                 -5.70793300    3.15337900    2.16641100
 H                 -6.02628200    2.47620200    2.96430100
 C                 -6.19663800    4.56850200    2.38832200
 H                 -7.29219600    4.57176500    2.40376900
 H                 -5.83852900    4.96596500    3.34402600
 H                 -5.86253100    5.23229400    1.58376600
 C                 -1.53759900    3.55959000    1.48689700
 H                 -0.47460400    3.61009300    1.74391900
 C                 -1.72515300    3.75776200    0.00765600
 C                 -0.72307200    3.95876400   -0.85018700
 H                  0.31456900    3.98891400   -0.52130200
 H                 -0.90263100    4.10420700   -1.91212100
 H                 -2.75084900    3.73576900   -0.36008600
 C                  2.65744900   -0.17021400   -1.19002900
 C                  3.86863200    0.50643600   -1.26351000
 C                  4.44395500    1.04231600   -0.09957500
 C                  3.73194800    0.85024300    1.09621000
 C                  2.53047000    0.15395300    1.08346400
 N                  1.98758300   -0.35707000   -0.03726500
 H                  2.19938300   -0.57750500   -2.08444000
 H                  4.36444200    0.59484600   -2.22436200
 H                  4.09647400    1.25461000    2.03454500
 H                  1.97341400   -0.01073400    1.99930400
 C                  5.73417500    1.77281100   -0.13099100
 C                  6.62614700    1.70367000    0.95431500
 C                  6.09300500    2.54957300   -1.24713900
 C                  7.84103300    2.38760400    0.92153500
 H                  6.37988300    1.09187900    1.81740800
 C                  7.30563600    3.23760700   -1.27549200
 H                  5.40896100    2.63613300   -2.08640600
 C                  8.18476000    3.15800700   -0.19232400
 H                  8.52208900    2.31372500    1.76511500
 H                  7.56111700    3.84056400   -2.14269900
 H                  9.13055000    3.69251400   -0.21590700
 Ni                 0.11821900   -1.36801800    0.04236200
 C                 -1.44599800    1.06403000    1.38510400
 N                 -0.90684800    0.18694400    0.86106200
 C                  0.43190200   -2.37030700    1.80063900
 C                  1.62820800   -3.08308500    2.03618700
 C                 -0.51869800   -2.42681000    2.84253200
 C                  1.86473900   -3.80142300    3.21611900
 H                  2.41354400   -3.07966100    1.27809000
 C                 -0.30237900   -3.13909500    4.03018700
 H                 -1.46757600   -1.89966400    2.73197000
 C                  0.89523900   -3.83310400    4.22264500
 H                  2.80457000   -4.33572700    3.35000100
 H                 -1.06870900   -3.15295500    4.80432200
 H                  1.07076000   -4.38864200    5.14141800
 H                 -2.05089900    4.34634000    2.05045400
 H                 -6.04695000    2.74473400    1.21054700
 H                 -1.85625600    2.15466400    3.09893400
 C                 -1.63479600   -5.08727700   -0.79093000
 C                 -2.00622600   -3.66107000   -0.32889600
 C                 -1.05757900   -2.66424800   -0.91376700
 C                  0.11596900   -2.95648500   -1.55495700
 C                  0.69199800   -4.36535300   -1.51068600
 C                 -0.12718900   -5.32768900   -0.63331200
 H                 -1.92437100   -5.21573100   -1.84283900
 H                 -3.02664600   -3.40688100   -0.63142100
 H                  0.55564300   -2.27151900   -2.27385900
 H                  0.71007300   -4.73144900   -2.54939200
 H                  0.14838000   -5.19037200    0.41961000
 O                 -2.26109200   -1.61323200   -2.05141400
 S                 -1.66530900   -0.41403900   -2.77760600
 O                 -0.44111800    0.08552900   -2.11100700
 O                 -1.62149600   -0.55617000   -4.23825500
 C                 -2.96759900    0.88216600   -2.46858200
 F                 -4.10506200    0.54285200   -3.08683500
 F                 -2.55318500    2.06238000   -2.94985200
 F                 -3.21617100    1.01273500   -1.16092500
 H                  1.73779500   -4.33719300   -1.17895200
 H                  0.12658700   -6.36102500   -0.89880400
 H                 -2.20627600   -5.81635700   -0.20428400
 H                 -1.97303000   -3.58957100    0.76435200

78    
TS13a-3   SCF Done:  E(UM06) =  -2593.35048156
 O                 -5.13479400    0.42764600    0.60138500
 C                 -4.89583700    1.46245100    0.01628100
 C                 -3.65170000    1.71015800   -0.85082100
 O                 -5.67801700    2.54247000    0.00091800
 C                 -6.93131000    2.45197000    0.74459400
 H                 -6.69286100    2.23561600    1.78974500
 C                 -7.65088800    3.77384600    0.58491200
 H                 -8.59778300    3.73596200    1.13476900
 H                 -7.05393700    4.59989100    0.98589600
 H                 -7.87284600    3.97881600   -0.46786500
 C                 -4.02081700    1.72039300   -2.36995600
 H                 -4.79351300    2.48930000   -2.48606900
 C                 -2.84360100    2.03191000   -3.25135300
 C                 -2.40258200    1.23566200   -4.22787300
 H                 -2.87979600    0.28268600   -4.44981800
 H                 -1.55998500    1.51721600   -4.85493100
 H                 -2.34759100    2.98560000   -3.06543300
 C                  1.72836200    0.80007000    1.39549600
 C                  2.52671100    1.93657100    1.38676500
 C                  2.61187100    2.72716900    0.22913800
 C                  1.86122200    2.29759400   -0.87818400
 C                  1.08728000    1.14814000   -0.78681000
 N                  1.01017400    0.40085400    0.33023700
 H                  1.63936200    0.18924100    2.28636300
 H                  3.05705800    2.21161300    2.29212300
 H                  1.89437300    2.83637700   -1.81914300
 H                  0.51003200    0.80266400   -1.63749400
 C                  3.44750300    3.95119900    0.17988000
 C                  3.05948100    5.05649000   -0.59841800
 C                  4.64471700    4.03369500    0.91326200
 C                  3.84306500    6.20940300   -0.63876100
 H                  2.12736800    5.02353700   -1.15534100
 C                  5.42987400    5.18522600    0.86724200
 H                  4.97606200    3.18375900    1.50259800
 C                  5.03155600    6.27785900    0.09276400
 H                  3.52160800    7.05708300   -1.23797800
 H                  6.35655600    5.22609500    1.43328000
 H                  5.64260400    7.17581300    0.05969700
 Ni                -0.17494900   -1.31917900    0.43188000
 C                 -2.63258800    0.70193100   -0.54913600
 N                 -1.80967400   -0.07868600   -0.32146200
 C                 -0.77201200   -1.30246300    2.36503700
 C                 -2.05038300   -0.88748600    2.79766200
 C                  0.09061500   -1.76345000    3.38723500
 C                 -2.44143700   -0.91613900    4.14303900
 H                 -2.77843700   -0.53205300    2.07018200
 C                 -0.28307600   -1.79570000    4.73723000
 H                  1.08778800   -2.11506300    3.12610300
 C                 -1.55590600   -1.36888200    5.12412100
 H                 -3.44077000   -0.58559200    4.42347400
 H                  0.42011500   -2.15842400    5.48583800
 H                 -1.85349600   -1.39255300    6.17033300
 H                 -4.46304100    0.75533500   -2.63869100
 H                 -7.50958200    1.61572600    0.34156800
 H                 -3.23270400    2.68883500   -0.58624700
 C                 -1.80906800   -3.21380200   -2.96115800
 C                 -0.66919000   -2.22853800   -2.62087400
 C                 -0.16000800   -2.45608800   -1.23213400
 C                 -0.74694900   -3.27952600   -0.30029300
 C                 -2.14375700   -3.84303400   -0.52822600
 C                 -2.81216000   -3.30072300   -1.80201700
 H                 -1.38353900   -4.20805900   -3.15318800
 H                  0.16183100   -2.34070600   -3.32482300
 H                 -0.16474500   -3.75578500    0.48290100
 H                 -2.03547300   -4.93604800   -0.60619900
 H                 -3.22809100   -2.30355400   -1.60694800
 O                  1.72060600   -3.03607700   -1.56920900
 S                  2.59413500   -3.06713000   -0.32897000
 O                  1.94264500   -2.39505600    0.82695300
 O                  3.23035400   -4.36199600   -0.06541300
 C                  3.99435000   -1.93645000   -0.80297100
 F                  4.68754000   -2.46534300   -1.81770400
 F                  4.81405000   -1.76841300    0.24169100
 F                  3.53016800   -0.73862300   -1.18111300
 H                 -2.77172100   -3.65795900    0.35194800
 H                 -3.65493400   -3.94832400   -2.07200000
 H                 -2.30578600   -2.89015200   -3.88405700
 H                 -1.01742300   -1.19221400   -2.71810300

78    
TS13a-4  SCF Done:  E(UM06) =  -2593.35303508
 O                  0.33383700    3.91478000   -0.83925900
 C                 -0.84501500    4.04416200   -0.58420100
 C                 -1.76332800    2.91520000   -0.09525100
 O                 -1.53877300    5.17831900   -0.69987700
 C                 -0.80468300    6.34691400   -1.17246900
 H                 -0.38978900    6.11502100   -2.15761000
 C                 -1.77698300    7.50601400   -1.22170300
 H                 -1.25204200    8.40095300   -1.57389100
 H                 -2.60372200    7.29952200   -1.90973000
 H                 -2.19020000    7.71803100   -0.22979700
 C                 -2.47264000    3.22726600    1.26112000
 H                 -3.14163100    2.39108100    1.48434800
 C                 -1.52290500    3.47095100    2.40131800
 C                 -1.43726400    2.69745100    3.48556300
 H                 -2.06417400    1.81678700    3.61281800
 H                 -0.73996700    2.91987400    4.28985700
 H                 -0.87823900    4.34718200    2.31716800
 C                  3.09344600   -1.52792900   -0.91305800
 C                  4.45598300   -1.26249900   -0.94706500
 C                  4.97765100   -0.18519000   -0.21116900
 C                  4.05611200    0.57176700    0.53213300
 C                  2.70944300    0.23572800    0.51830200
 N                  2.21937500   -0.79752500   -0.19296600
 H                  2.67923600   -2.35865800   -1.47616400
 H                  5.10407500   -1.90829600   -1.52993400
 H                  4.37746500    1.43327700    1.10762100
 H                  1.98710200    0.80884900    1.08938800
 C                  6.42515000    0.13584200   -0.21498300
 C                  7.04634100    0.65683700    0.93432200
 C                  7.20667800   -0.07403700   -1.36523200
 C                  8.40843600    0.95547400    0.93318000
 H                  6.46679200    0.80416600    1.84102500
 C                  8.56737400    0.23124000   -1.36607400
 H                  6.74333500   -0.45251300   -2.27177600
 C                  9.17358800    0.74536300   -0.21693900
 H                  8.87315900    1.34763500    1.83375700
 H                  9.15285400    0.07220500   -2.26758700
 H                 10.23447900    0.98045000   -0.21761800
 Ni                 0.20198800   -1.32509300   -0.09395800
 C                 -1.01155800    1.66132800   -0.03100200
 N                 -0.47083000    0.64132400    0.01599300
 C                  0.02731800   -1.90025000    1.79787900
 C                  1.05004300   -2.66825000    2.39154800
 C                 -1.08444000   -1.60081000    2.61117300
 C                  0.97533900   -3.11133900    3.71941100
 H                  1.93929500   -2.92851200    1.81591700
 C                 -1.16684600   -2.02987700    3.94105900
 H                 -1.91079200   -1.03000000    2.19441100
 C                 -0.13577000   -2.79004200    4.50194100
 H                  1.78672500   -3.70243800    4.14112900
 H                 -2.04086400   -1.77664200    4.53918500
 H                 -0.19877600   -3.12758500    5.53408000
 H                 -3.09360200    4.11175100    1.08041300
 H                  0.02464000    6.53294200   -0.48399900
 H                 -2.54342400    2.76143300   -0.85234200
 C                 -1.49576100   -4.30696100   -2.35432100
 C                 -1.45050100   -3.69154600   -0.94209700
 C                 -1.24009400   -2.20312800   -1.01551600
 C                 -0.78596300   -1.53314200   -2.12439100
 C                 -0.39333100   -2.27933100   -3.39260800
 C                 -0.31665200   -3.80083500   -3.19551800
 H                 -2.44075700   -4.03110100   -2.84065100
 H                 -2.37066700   -3.89997900   -0.39003500
 H                 -0.92778800   -0.46119400   -2.21788100
 H                 -1.15118400   -2.04903100   -4.15839400
 H                  0.62378900   -4.06643800   -2.69000800
 O                 -2.80090000   -1.47952600   -0.22005400
 S                 -3.88687800   -0.80637700   -1.06419100
 O                 -3.52880800    0.54695400   -1.52654400
 O                 -4.53365600   -1.69914500   -2.03610900
 C                 -5.14213200   -0.53225900    0.28535600
 F                 -5.56434600   -1.69823100    0.78423100
 F                 -6.19493700    0.13313500   -0.20757000
 F                 -4.60960800    0.19225300    1.28356000
 H                  0.55652800   -1.89095500   -3.78264700
 H                 -0.29900200   -4.29568700   -4.17394100
 H                 -1.47724500   -5.40045100   -2.27331400
 H                 -0.63682300   -4.14376300   -0.35859700

78    
TS13a-5   SCF Done:  E(UM06) =  -2593.35375262
 O                 -4.13029400   -1.14434000   -1.69700300
 C                 -4.77475800   -1.13712000   -0.66912100
 C                 -4.17393700   -1.02118100    0.74135600
 O                 -6.10249500   -1.23018300   -0.59048200
 C                 -6.82672000   -1.33860000   -1.85371100
 H                 -6.47136300   -2.23187600   -2.37525300
 C                 -8.30224800   -1.41686300   -1.52602800
 H                 -8.87289100   -1.50014700   -2.45757700
 H                 -8.52414900   -2.29317500   -0.90773500
 H                 -8.63798500   -0.51876500   -0.99664500
 C                 -4.67518500    0.24025400    1.51806500
 H                 -4.23906600    0.21120100    2.52131100
 C                 -4.34918900    1.54175500    0.83848700
 C                 -3.53289300    2.46747300    1.34666900
 H                 -3.04118100    2.33198500    2.30854500
 H                 -3.33526500    3.40070400    0.82509900
 H                 -4.82872100    1.72065800   -0.12492000
 C                  1.30113300    1.81365000    1.06205800
 C                  1.33650400    3.19060300    0.88575200
 C                  0.59032700    3.78671400   -0.14434200
 C                 -0.16917800    2.92146600   -0.94931700
 C                 -0.15249900    1.55451800   -0.70444800
 N                  0.56970700    0.99473900    0.28393500
 H                  1.86677200    1.33658500    1.85412000
 H                  1.92990700    3.79174900    1.56637700
 H                 -0.75228100    3.29976800   -1.78210100
 H                 -0.72934000    0.87580300   -1.32311200
 C                  0.60173500    5.25253500   -0.36996100
 C                 -0.54485200    5.91553000   -0.84306800
 C                  1.75870900    6.01079300   -0.11601700
 C                 -0.53574400    7.29440200   -1.05112000
 H                 -1.45571300    5.35293200   -1.02677700
 C                  1.76774300    7.38879800   -0.33024800
 H                  2.66412300    5.51707600    0.22468500
 C                  0.62069200    8.03614500   -0.79654400
 H                 -1.43464300    7.79019500   -1.40770300
 H                  2.67458400    7.95585300   -0.13800200
 H                  0.62817200    9.11020200   -0.96139300
 Ni                 0.60872400   -1.06862600    0.59535300
 C                 -2.71228800   -1.04347500    0.65115300
 N                 -1.55659100   -1.05482900    0.61176000
 C                  0.84832600   -1.18611200    2.60318700
 C                  2.11816500   -1.45911700    3.16408500
 C                 -0.19126600   -0.99630100    3.54004100
 C                  2.33745100   -1.53672700    4.54557300
 H                  2.97107600   -1.61054200    2.50395100
 C                  0.00875500   -1.06779700    4.92489800
 H                 -1.19881700   -0.77934800    3.18649500
 C                  1.27955600   -1.34059800    5.43714500
 H                  3.33590000   -1.74998800    4.92515400
 H                 -0.82819400   -0.91009500    5.60416800
 H                  1.44270000   -1.39897200    6.51121000
 H                 -5.75910000    0.11913800    1.62275100
 H                 -6.58492800   -0.46332600   -2.46340500
 H                 -4.48157800   -1.90928800    1.30838800
 C                 -0.76448000   -3.76432000   -2.35327500
 C                 -0.37085400   -2.27580700   -2.22374400
 C                  0.63865400   -2.08622300   -1.13531200
 C                  1.01465400   -3.04263400   -0.22390100
 C                  0.23090900   -4.34265500   -0.09373600
 C                 -1.03171000   -4.37532800   -0.97058200
 H                  0.04876200   -4.31395400   -2.84655300
 H                  0.04675900   -1.90349900   -3.16464200
 H                  1.99922600   -3.02807800    0.23295800
 H                  0.90921800   -5.15563600   -0.39639300
 H                 -1.84001400   -3.81643600   -0.48088700
 O                  2.20022000   -1.39681400   -2.15104200
 S                  3.28858200   -0.74896900   -1.31339200
 O                  3.80543300    0.50625600   -1.86657500
 O                  2.96248800   -0.77809500    0.13701500
 C                  4.68870600   -1.96552400   -1.46398300
 F                  4.30546800   -3.17053300   -1.01902200
 F                  5.73034300   -1.55025400   -0.73433000
 F                  5.07098800   -2.08093600   -2.74033300
 H                 -0.01895400   -4.52710800    0.95852500
 H                 -1.37698700   -5.41151300   -1.06913000
 H                 -1.65039300   -3.84919500   -2.99398900
 H                 -1.25834100   -1.66583800   -2.01519400

78    
TS13a-6  SCF Done:  E(UM06) =  -2593.35344121
 O                  3.36033800   -1.99568900    1.40057800
 C                  3.40669900   -3.07004700    0.83873600
 C                  2.44511100   -3.52502000   -0.27092000
 O                  4.30286600   -4.02778000    1.07669400
 C                  5.31347400   -3.74156600    2.09129900
 H                  4.80029400   -3.54501000    3.03690000
 C                  6.22632200   -4.94585600    2.17564600
 H                  6.99698900   -4.76009900    2.93193300
 H                  5.67058700   -5.84395900    2.46548600
 H                  6.72338300   -5.13338200    1.21780900
 C                  3.16236100   -3.67233800   -1.65414100
 H                  2.43474600   -4.06619000   -2.37045700
 C                  3.76943700   -2.39619000   -2.16852200
 C                  3.41239400   -1.80540800   -3.31092800
 H                  2.63716500   -2.22061900   -3.95288300
 H                  3.89150800   -0.89115800   -3.65281700
 H                  4.55950900   -1.95231200   -1.56153100
 C                  1.56949500    1.01228400    0.33046600
 C                  2.54823400    1.99670200    0.37781000
 C                  2.35032500    3.21851000   -0.28606200
 C                  1.13665700    3.36367400   -0.97790800
 C                  0.20899200    2.33013600   -0.97666000
 N                  0.40823300    1.16150100   -0.33564500
 H                  1.71474300    0.06955700    0.84540100
 H                  3.44809800    1.81264200    0.95513400
 H                  0.91458200    4.26738400   -1.53548000
 H                 -0.73358200    2.43457400   -1.50161000
 C                  3.36630000    4.29865500   -0.25632800
 C                  2.97798500    5.65049500   -0.25328400
 C                  4.73919800    3.99455000   -0.22891100
 C                  3.93359500    6.66568300   -0.22033800
 H                  1.92297000    5.90915300   -0.24900000
 C                  5.69337800    5.01128300   -0.20227600
 H                  5.06330500    2.95814500   -0.25442900
 C                  5.29457500    6.35033500   -0.19626200
 H                  3.61354100    7.70406000   -0.20732300
 H                  6.74976900    4.75656600   -0.19130900
 H                  6.03854500    7.14206700   -0.17252600
 Ni                -1.09868500   -0.31462500   -0.29425300
 C                  1.31369900   -2.59832600   -0.34595100
 N                  0.41517600   -1.87348000   -0.42021700
 C                 -1.38342000   -0.52243100    1.66819700
 C                 -1.45653900   -1.77685500    2.30636100
 C                 -1.45677700    0.60457700    2.51237300
 C                 -1.59569800   -1.90606700    3.69462300
 H                 -1.40424600   -2.68938500    1.71282300
 C                 -1.59060500    0.49273600    3.90157100
 H                 -1.41752800    1.60307500    2.07943200
 C                 -1.66250400   -0.76763500    4.50147100
 H                 -1.65290700   -2.89627300    4.14471600
 H                 -1.64101600    1.39085200    4.51559300
 H                 -1.76945600   -0.86067200    5.58011100
 H                  3.93473700   -4.43689800   -1.51106600
 H                  5.85079000   -2.83627300    1.79452000
 H                  2.05016700   -4.50909200    0.00941500
 C                 -2.73693100   -3.31752900   -2.68712100
 C                 -2.78561800   -2.72402900   -1.26490300
 C                 -2.47132800   -1.25786200   -1.29060700
 C                 -1.88724800   -0.59841300   -2.35052300
 C                 -1.37382800   -1.36353900   -3.56447500
 C                 -1.44555600   -2.89104700   -3.39764700
 H                 -3.60731200   -2.96714700   -3.25837400
 H                 -3.76896800   -2.87465800   -0.80967900
 H                 -2.01630400    0.47100600   -2.48456600
 H                 -1.99132400   -1.06406900   -4.42621600
 H                 -0.58589700   -3.24173300   -2.81158600
 O                 -4.13479100   -0.49866100   -0.81710900
 S                 -4.14483700    1.01289900   -0.58967600
 O                 -2.77978900    1.53707000   -0.34192800
 O                 -4.97842900    1.75377000   -1.54199200
 C                 -5.04903200    1.14959400    1.03820600
 F                 -6.35215400    0.91260400    0.84516500
 F                 -4.90045000    2.39013100    1.51825200
 F                 -4.58297700    0.27726700    1.93117600
 H                 -0.34810000   -1.05412800   -3.80525300
 H                 -1.37287200   -3.36729900   -4.38300100
 H                 -2.80577200   -4.41066700   -2.62889000
 H                 -2.06364500   -3.23512600   -0.61557200

78    
TS13a-7  SCF Done:  E(UM06) =  -2593.34991794
 O                  0.13094300   -4.50125500    0.37322100
 C                 -1.02950800   -4.56875700    0.02758600
 C                 -1.91213800   -3.36005300   -0.31621500
 O                 -1.72725700   -5.69480000   -0.12840500
 C                 -1.02033700   -6.94361100    0.13761200
 H                 -0.66582400   -6.92165700    1.17210200
 C                 -1.99263800   -8.07741900   -0.10784600
 H                 -1.48866900   -9.03101100    0.08494700
 H                 -2.85901100   -8.00575100    0.55822000
 H                 -2.34557100   -8.07859100   -1.14465700
 C                 -2.28438600   -3.30112400   -1.83630500
 H                 -2.93968800   -2.43777200   -1.98583600
 C                 -1.09035600   -3.22779300   -2.74806600
 C                 -0.81426000   -2.18597800   -3.53628600
 H                 -1.45333400   -1.30551500   -3.56500400
 H                  0.05387400   -2.18363500   -4.19148300
 H                 -0.42798400   -4.09480600   -2.75475700
 C                  2.05215200   -0.10005900   -0.75035300
 C                  3.34800900   -0.16753700   -1.24566700
 C                  4.39040800    0.49888000   -0.57968000
 C                  4.04089400    1.20685300    0.58266400
 C                  2.72165700    1.21951400    1.01618200
 N                  1.73094000    0.58216800    0.36488300
 H                  1.23860400   -0.61146700   -1.25433700
 H                  3.54012100   -0.75526300   -2.13696600
 H                  4.78337100    1.76460300    1.14329100
 H                  2.43509700    1.75574700    1.91461300
 C                  5.78564400    0.45844300   -1.08006100
 C                  6.87177000    0.46308100   -0.18659700
 C                  6.05091000    0.41606500   -2.46060200
 C                  8.18262400    0.42354400   -0.66073800
 H                  6.69093400    0.47088300    0.88441300
 C                  7.36258400    0.38317600   -2.93274700
 H                  5.22735500    0.43551500   -3.16855700
 C                  8.43313300    0.38523500   -2.03481900
 H                  9.00896600    0.41709400    0.04493700
 H                  7.54804100    0.36152200   -4.00324400
 H                  9.45504600    0.35709400   -2.40308300
 Ni                -0.22013000    0.71820200    1.08415500
 C                 -1.24704900   -2.12740900    0.10611600
 N                 -0.76040100   -1.12346400    0.40661500
 C                  0.07050800    0.27313900    3.02424700
 C                  0.90867200   -0.79987700    3.39999700
 C                 -0.55349900    0.95979600    4.08924300
 C                  1.11905400   -1.16289300    4.73516400
 H                  1.41867200   -1.37663700    2.62761300
 C                 -0.35738500    0.60818600    5.43199100
 H                 -1.21891700    1.79683300    3.87759600
 C                  0.48356700   -0.45687700    5.76125300
 H                  1.77551200   -1.99784900    4.97555500
 H                 -0.86146400    1.16701100    6.21901100
 H                  0.64125900   -0.73426800    6.80126300
 H                 -2.86974700   -4.20550600   -2.03799200
 H                 -0.15118100   -6.99440000   -0.52454600
 H                 -2.84384500   -3.44114000    0.25691200
 C                 -0.18787600    4.39377100   -0.94063800
 C                 -0.12160500    2.88403600   -1.26714700
 C                 -0.84385300    2.09631100   -0.22147100
 C                 -1.30560700    2.58173000    0.96948500
 C                 -0.93718000    3.98067700    1.44512700
 C                  0.11555400    4.64476100    0.54357400
 H                 -1.19305800    4.76723600   -1.17656400
 H                 -0.57235900    2.67962600   -2.24299400
 H                 -2.14236100    2.08861700    1.46685100
 H                 -1.86337700    4.57565900    1.43525400
 H                  1.11222800    4.24639400    0.78075400
 O                 -3.98726600    0.96401500    0.46487900
 S                 -3.72584700    1.04602400   -0.98255800
 O                 -2.25731900    1.19785000   -1.34664200
 O                 -4.40952300    0.07700600   -1.85336800
 C                 -4.41786300    2.69876600   -1.48295900
 F                 -5.73237800    2.74928300   -1.23050400
 F                 -4.22452300    2.91351300   -2.79106300
 F                 -3.81676600    3.68830900   -0.79950500
 H                 -0.59960200    3.95067900    2.48808800
 H                  0.14591100    5.72055800    0.75275300
 H                  0.52060400    4.93347900   -1.58015900
 H                  0.92059900    2.54782900   -1.32998600

78    
TS13a-8  SCF Done:  E(UM06) =  -2593.35756417
 O                  0.87697400    6.39369700   -0.12095700
 C                  0.55864600    5.22495100   -0.12814100
 C                  0.83944800    4.28856100    1.06261700
 O                 -0.10756800    4.61226200   -1.10819300
 C                 -0.47861500    5.43661200   -2.25624600
 H                  0.43659900    5.85213900   -2.68692100
 C                 -1.22011600    4.55261400   -3.23521800
 H                 -1.50970300    5.14848400   -4.10789700
 H                 -0.58903300    3.72628500   -3.57930300
 H                 -2.12957100    4.13942400   -2.78576200
 C                  2.16734100    4.64902400    1.78954800
 H                  2.21966500    4.06485100    2.71315300
 C                  3.39993400    4.43264000    0.95534000
 C                  4.39024700    3.59944300    1.28331100
 H                  4.36240900    3.00627500    2.19590600
 H                  5.27279200    3.49076500    0.65721500
 H                  3.47000800    5.01814700    0.03818200
 C                 -2.12391500   -1.37249200    0.81843600
 C                 -3.50959800   -1.45620500    0.77363100
 C                 -4.25356000   -0.45862400    0.12233800
 C                 -3.52059100    0.58917300   -0.46040200
 C                 -2.13488400    0.59698100   -0.37323500
 N                 -1.43094000   -0.36356300    0.25557000
 H                 -1.53542600   -2.13734700    1.31160100
 H                 -3.99917500   -2.30945600    1.23052800
 H                 -4.02200600    1.40938700   -0.96293700
 H                 -1.55850500    1.40384200   -0.81304000
 C                 -5.73398900   -0.50782500    0.05512300
 C                 -6.42169200    0.00722900   -1.05838900
 C                 -6.48147100   -1.07114100    1.10485000
 C                 -7.81389000   -0.04264100   -1.12058200
 H                 -5.86352100    0.42473600   -1.89145200
 C                 -7.87387400   -1.11451700    1.04360500
 H                 -5.97207600   -1.45549800    1.98369100
 C                 -8.54522500   -0.60181200   -0.06942300
 H                 -8.32718100    0.35048500   -1.99400300
 H                 -8.43459400   -1.54522900    1.86875000
 H                 -9.63017900   -0.63842900   -0.11766000
 Ni                 0.67401400   -0.40160800    0.30220400
 C                  0.78759300    2.87200200    0.69580700
 N                  0.76231600    1.74078100    0.45235700
 C                  1.05493800   -0.69588400    2.24434600
 C                  0.18503800   -0.11433900    3.19182400
 C                  2.14753400   -1.41224900    2.77452600
 C                  0.37926000   -0.24200100    4.57302000
 H                 -0.67636700    0.46009300    2.85023100
 C                  2.35561900   -1.54997600    4.15340800
 H                  2.85947700   -1.88424000    2.10203000
 C                  1.47009200   -0.96534700    5.06192900
 H                 -0.32181900    0.22156400    5.26577700
 H                  3.21233200   -2.11566800    4.51641200
 H                  1.62780300   -1.07056600    6.13315600
 H                  2.07441500    5.70600900    2.06379100
 H                 -1.09781100    6.26303000   -1.89599400
 H                  0.01392100    4.45708100    1.76959000
 C                  3.92645900    0.68885900   -2.04265900
 C                  3.56078000    0.08917300   -0.66922900
 C                  2.27270200   -0.67367200   -0.75078500
 C                  1.36655900   -0.59160700   -1.78299400
 C                  1.55634600    0.41574700   -2.91017600
 C                  2.71278800    1.39796200   -2.65840300
 H                  4.26739600   -0.11171800   -2.71342200
 H                  4.35322200   -0.57316700   -0.30797800
 H                  0.66633600   -1.39874700   -1.97158500
 H                  1.75852300   -0.15608400   -3.83006700
 H                  2.38225600    2.19407500   -1.97875400
 O                  2.85141900   -2.44200200   -0.41712700
 S                  1.80916800   -3.54425200   -0.21031900
 O                  2.22588300   -4.54592900    0.77326100
 O                  0.43595700   -3.00074000   -0.12870000
 C                  1.85276100   -4.44310900   -1.84304900
 F                  1.54894000   -3.61344300   -2.85083000
 F                  0.96082900   -5.44045500   -1.82645400
 F                  3.07021000   -4.95179900   -2.05913500
 H                  0.62274600    0.96351600   -3.09529900
 H                  2.98958500    1.88159300   -3.60321800
 H                  4.76277400    1.38790000   -1.92110000
 H                  3.45888500    0.88680800    0.07742100

78    
TS13a-9  SCF Done:  E(UM06) =  -2593.35450554 
 O                 -0.76133700    5.98731200   -1.22011600
 C                 -0.38741500    4.83678400   -1.16258000
 C                 -1.17567300    3.68359600   -1.81543800
 O                  0.74549400    4.41805400   -0.59873200
 C                  1.59744000    5.44583000   -0.00415900
 H                  1.01679000    5.96847200    0.76103400
 C                  2.81341200    4.75487100    0.57396100
 H                  3.47332100    5.50666800    1.02100800
 H                  2.52986200    4.04052100    1.35414500
 H                  3.37412000    4.22434700   -0.20308200
 C                 -2.71361100    3.91727000   -1.74659100
 H                 -3.20377300    3.16729200   -2.37473800
 C                 -3.27743100    3.89085300   -0.35224000
 C                 -4.24658600    3.06593000    0.05020000
 H                 -4.69602600    2.33639000   -0.61962000
 H                 -4.63243600    3.09745700    1.06619300
 H                 -2.86150200    4.61378900    0.34999800
 C                  2.33954200   -1.09248200    1.07556200
 C                  3.72600900   -1.17729600    1.09875000
 C                  4.47276400   -0.77228100   -0.02005000
 C                  3.74265800   -0.29085500   -1.12050800
 C                  2.35583900   -0.24187500   -1.06304700
 N                  1.65046300   -0.63694300    0.01305800
 H                  1.74887100   -1.38406300    1.93699200
 H                  4.21511900   -1.53479600    1.99852000
 H                  4.24503000    0.02330800   -2.02908500
 H                  1.77869500    0.11937800   -1.90830400
 C                  5.95334500   -0.84816200   -0.03960600
 C                  6.71256700    0.09664700   -0.75292700
 C                  6.62923300   -1.86804200    0.65394500
 C                  8.10512600    0.02563900   -0.76776300
 H                  6.21223800    0.90533200   -1.27772400
 C                  8.02156100   -1.94106000    0.63280100
 H                  6.06240400   -2.62293100    1.19105200
 C                  8.76470300   -0.99373900   -0.07614500
 H                  8.67539900    0.77108100   -1.31543700
 H                  8.52565600   -2.74218600    1.16649500
 H                  9.84979300   -1.04966100   -0.08981900
 Ni                -0.46523700   -0.55463900    0.02543200
 C                 -0.79938600    2.37390100   -1.28126200
 N                 -0.53953500    1.32256200   -0.87265600
 C                 -0.77356400   -0.06495600    1.92989900
 C                 -1.48292600   -0.82588200    2.88188600
 C                 -0.20148400    1.13765000    2.39741700
 C                 -1.61224600   -0.41559800    4.21557000
 H                 -1.95661500   -1.75459500    2.57748700
 C                 -0.32296300    1.55886500    3.72723200
 H                  0.35780500    1.77198700    1.71016400
 C                 -1.03113900    0.77941200    4.64584800
 H                 -2.17026300   -1.03234200    4.91839000
 H                  0.13327100    2.49531400    4.04470500
 H                 -1.13081400    1.10070500    5.68038800
 H                 -2.87700900    4.89872200   -2.20668700
 H                  1.86271100    6.16123100   -0.78774200
 H                 -0.88132200    3.69018700   -2.87500800
 C                  0.11074300   -4.50905500   -1.09496300
 C                 -0.24931400   -3.61691800    0.11083200
 C                 -0.96326300   -2.38086900   -0.34863800
 C                 -0.99657800   -1.91508700   -1.63814300
 C                 -0.18904700   -2.59791200   -2.73558000
 C                  0.77089400   -3.67228000   -2.19939600
 H                 -0.80065100   -4.98240300   -1.48406500
 H                 -0.87823800   -4.15496400    0.82546700
 H                 -1.79473100   -1.25861800   -1.97057600
 H                 -0.91223200   -3.06346800   -3.42348500
 H                  1.67519900   -3.19662100   -1.79587100
 O                 -2.69271100   -2.61844600    0.45873300
 S                 -4.05501800   -2.55450900   -0.23639700
 O                 -4.01798100   -2.87114100   -1.67013400
 O                 -5.09788400   -3.17330000    0.59010700
 C                 -4.44388300   -0.73305000   -0.17862800
 F                 -4.36822400   -0.26004100    1.06909200
 F                 -5.67781900   -0.50884800   -0.64954100
 F                 -3.57646800   -0.04235100   -0.94651900
 H                  0.35841500   -1.85390700   -3.32899600
 H                  1.09384700   -4.31473200   -3.02742700
 H                  0.77908600   -5.31279900   -0.76340800
 H                  0.66041500   -3.32914800    0.65290000

78    
TS13a-10  SCF Done:  E(UM06) =  -2593.34779832
 O                  3.62320000   -3.60549800    2.60512800
 C                  3.13226700   -2.50609800    2.47380000
 C                  1.62059600   -2.23698700    2.63945300
 O                  3.80362500   -1.38229700    2.22660000
 C                  5.24361900   -1.50804700    2.02428000
 H                  5.41075900   -2.23228100    1.22241600
 C                  5.77469300   -0.13555300    1.67138400
 H                  6.85686300   -0.19904100    1.51176200
 H                  5.31230500    0.23906100    0.75197400
 H                  5.58754200    0.58145700    2.47789700
 C                  0.76988900   -3.52202800    2.43774700
 H                 -0.25395200   -3.30986300    2.76089000
 C                  0.77839500   -4.04361300    1.02664800
 C                 -0.31868100   -4.21781400    0.28715000
 H                 -1.31169800   -3.98624000    0.66951200
 H                 -0.26464000   -4.60376300   -0.72779600
 H                  1.75322200   -4.28959000    0.60858300
 C                 -2.56303700    0.20030100   -1.29203100
 C                 -3.88037700   -0.24054800   -1.30241400
 C                 -4.57710800   -0.39558400   -0.09279400
 C                 -3.87025100   -0.08503800    1.08093200
 C                 -2.55650000    0.35817600    1.00221400
 N                 -1.89759500    0.50574600   -0.16229500
 H                 -2.01481700    0.31436900   -2.22051100
 H                 -4.36098700   -0.43982900   -2.25436600
 H                 -4.32954900   -0.20172100    2.05683300
 H                 -2.00050300    0.61134400    1.89827800
 C                 -5.98454700   -0.86078600   -0.05654700
 C                 -6.86965900   -0.39400900    0.93172900
 C                 -6.46458700   -1.77597200   -1.01048300
 C                 -8.19509800   -0.82651200    0.96179300
 H                 -6.52694200    0.33068900    1.66465600
 C                 -7.78872300   -2.21195600   -0.97501600
 H                 -5.79210100   -2.16728200   -1.76856700
 C                 -8.65933500   -1.73772600    0.00973600
 H                 -8.86708900   -0.44610700    1.72640000
 H                 -8.13905300   -2.92666400   -1.71481500
 H                 -9.69173700   -2.07572500    0.03486500
 Ni                 0.12656300    1.15851400   -0.17028400
 C                  1.17762900   -1.14984500    1.76455800
 N                  0.81134000   -0.31922100    1.04911500
 C                 -0.04890300    2.57745300    1.29980700
 C                 -1.09816400    3.52255000    1.28777400
 C                  0.86132700    2.70146000    2.37140400
 C                 -1.23492400    4.51928000    2.26344100
 H                 -1.84454100    3.48540700    0.49238100
 C                  0.74308900    3.69019600    3.35802600
 H                  1.69754400    2.00455200    2.44810100
 C                 -0.30970300    4.60789700    3.30755600
 H                 -2.06246200    5.22560200    2.20912000
 H                  1.47243000    3.74451500    4.16544700
 H                 -0.40823300    5.37840800    4.06926000
 H                  1.19150900   -4.26583200    3.12361400
 H                  5.68597400   -1.89933000    2.94505700
 H                  1.48769700   -1.89209800    3.67515400
 C                  2.53563900    4.22892800   -1.69348300
 C                  2.64479500    2.90582000   -0.90391200
 C                  1.55089700    1.96826300   -1.30828800
 C                  0.46235100    2.29363400   -2.07449300
 C                  0.14151400    3.74876500   -2.38672000
 C                  1.08868500    4.73968800   -1.68951500
 H                  2.86941700    4.06472000   -2.72718700
 H                  3.61267500    2.42645400   -1.08017500
 H                 -0.06461200    1.54263000   -2.65501300
 H                  0.22250000    3.86210100   -3.47942900
 H                  0.76507800    4.88943800   -0.65220000
 O                  2.57276900    0.50479600   -2.10160400
 S                  1.79608400   -0.72761700   -2.55206400
 O                  0.48132200   -0.82959700   -1.88031500
 O                  1.83096600   -0.96074700   -4.00062700
 C                  2.82965700   -2.10345900   -1.83204800
 F                  4.00431900   -2.17605900   -2.46708900
 F                  2.18769900   -3.26980100   -1.97401800
 F                  3.06531800   -1.89811200   -0.52821200
 H                 -0.90319400    3.97044600   -2.13396700
 H                  1.02395000    5.71314200   -2.19025200
 H                  3.20927100    4.97047100   -1.24777300
 H                  2.57629300    3.09584900    0.17339100

78    
TS13a-11  SCF Done:  E(UM06) =  -2593.35246953 
 O                 -5.13691600    4.08231500   -0.54196200
 C                 -4.41207700    3.14376900   -0.29334100
 C                 -2.96453400    3.08082300   -0.81281200
 O                 -4.73961400    2.08390500    0.44393300
 C                 -6.08518000    2.07109500    1.01459100
 H                 -6.80287800    2.18971500    0.19815800
 C                 -6.25946000    0.75717500    1.74471200
 H                 -7.25708900    0.72874100    2.19702800
 H                 -6.16944600   -0.09108600    1.05787200
 H                 -5.51604100    0.64292800    2.54035500
 C                 -2.91698600    3.40107700   -2.33738000
 H                 -3.47733000    4.33564600   -2.45484100
 C                 -1.51664700    3.56000500   -2.85884400
 C                 -0.99792100    2.84184400   -3.85784400
 H                 -1.57342400    2.07194700   -4.36894500
 H                  0.01408700    3.01317500   -4.21694600
 H                 -0.91342300    4.33168400   -2.37823900
 C                  1.95284400    0.12048400    1.40099500
 C                  3.12781200    0.85762100    1.47339800
 C                  3.46327900    1.74967300    0.44146700
 C                  2.55708500    1.83695700   -0.62830300
 C                  1.40318500    1.06449100   -0.62467100
 N                  1.09171600    0.21353100    0.37073700
 H                  1.67470600   -0.56216400    2.19560900
 H                  3.76208200    0.74822100    2.34665200
 H                  2.75545900    2.48168400   -1.47788500
 H                  0.70136700    1.12025200   -1.44955000
 C                  4.70688800    2.55626200    0.47741900
 C                  4.74529100    3.84337800   -0.08829500
 C                  5.87479200    2.05073100    1.07589800
 C                  5.91482000    4.60206600   -0.05352200
 H                  3.84898700    4.26257900   -0.53658000
 C                  7.04522300    2.80840100    1.10420900
 H                  5.87484800    1.04996500    1.49783800
 C                  7.06955400    4.08702300    0.54125000
 H                  5.92210400    5.59859400   -0.48685700
 H                  7.94055500    2.39639400    1.56185800
 H                  7.98144800    4.67747200    0.56568800
 Ni                -0.64248100   -0.94668000    0.34239000
 C                 -2.29389800    1.81597800   -0.50466700
 N                 -1.72970600    0.82891500   -0.28799300
 C                 -1.18440500   -0.86231800    2.29079000
 C                 -1.95850600    0.16851000    2.86642500
 C                 -0.77677400   -1.87989200    3.18525700
 C                 -2.29799600    0.19496100    4.22586200
 H                 -2.31608900    0.98564400    2.24217300
 C                 -1.10865800   -1.87070800    4.54655600
 H                 -0.17637600   -2.70846800    2.81292500
 C                 -1.87335900   -0.82869800    5.07663000
 H                 -2.89408200    1.01704600    4.62041200
 H                 -0.76865100   -2.67909000    5.19255400
 H                 -2.13415600   -0.81477800    6.13275300
 H                 -3.45068100    2.61932200   -2.88848400
 H                 -6.17560500    2.93175200    1.68370800
 H                 -2.41573500    3.86825600   -0.27708200
 C                 -2.79404200   -1.86026300   -3.17379000
 C                 -1.38323100   -1.37715700   -2.77038300
 C                 -1.01275700   -1.87851100   -1.40982200
 C                 -1.87220600   -2.50286000   -0.53623100
 C                 -3.37395900   -2.51192200   -0.79300300
 C                 -3.78429800   -1.67470500   -2.01555300
 H                 -2.74678200   -2.92289200   -3.44766100
 H                 -0.63618900   -1.72607600   -3.49051200
 H                 -1.51250000   -3.21420800    0.20102800
 H                 -3.66116400   -3.56258100   -0.95451300
 H                 -3.82786700   -0.61280700   -1.74080500
 O                  0.53132400   -3.06563200   -1.82561000
 S                  1.33233700   -3.50281100   -0.61327900
 O                  0.92867300   -2.76355600    0.61209500
 O                  1.49547800   -4.95438600   -0.48403600
 C                  3.03643800   -2.86714800   -1.01221200
 F                  3.54211300   -3.53658100   -2.05430900
 F                  3.84051300   -3.03652000    0.04415500
 F                  2.99937500   -1.56436000   -1.31948400
 H                 -3.90998900   -2.18054400    0.10474200
 H                 -4.79548900   -1.96249800   -2.32751000
 H                 -3.12604600   -1.31092900   -4.06322100
 H                 -1.33207900   -0.28088700   -2.78273700

78    
TS13a-12  SCF Done:  E(UM06) =  -2593.35330468
 O                 -0.67804900    5.47749200   -0.27151100
 C                 -0.51576100    4.29641700   -0.48731500
 C                 -1.53579800    3.22682600   -0.05868800
 O                  0.51311200    3.76729600   -1.15230000
 C                  1.52248200    4.69593800   -1.65042800
 H                  1.92111800    5.25563600   -0.79949600
 C                  2.58860500    3.87635700   -2.34557500
 H                  3.36849700    4.54623000   -2.72449300
 H                  3.05215500    3.16427600   -1.65410100
 H                  2.17043600    3.32220200   -3.19277900
 C                 -2.27882000    3.61001700    1.25237100
 H                 -3.08385000    2.88558000    1.40578300
 C                 -1.38515500    3.67970500    2.46017400
 C                 -1.50716200    2.89172600    3.53057100
 H                 -2.28176100    2.12973200    3.59653700
 H                 -0.84176500    2.98537700    4.38571100
 H                 -0.60077900    4.43659300    2.43518900
 C                  2.80676600   -1.70776100   -0.77607400
 C                  4.18870900   -1.57158600   -0.78666800
 C                  4.79829100   -0.55407500   -0.03335700
 C                  3.93999400    0.27634700    0.70787800
 C                  2.56811400    0.06789100    0.67116900
 N                  1.99356000   -0.90524900   -0.06157900
 H                  2.32539700   -2.49004000   -1.35482600
 H                  4.78153500   -2.27120000   -1.36614100
 H                  4.33120500    1.09532600    1.30176400
 H                  1.89444900    0.69929800    1.24031400
 C                  6.26888400   -0.36612800   -0.01791700
 C                  6.91987100    0.10270700    1.13747700
 C                  7.04351200   -0.65111900   -1.15679100
 C                  8.30330000    0.27635700    1.15380400
 H                  6.34466900    0.30837300    2.03544700
 C                  8.42620600   -0.47090700   -1.14017600
 H                  6.56067400   -0.98986100   -2.06882000
 C                  9.06147100   -0.00843600    0.01518400
 H                  8.78966900    0.62935300    2.05912000
 H                  9.00666000   -0.68722800   -2.03296600
 H                 10.13919100    0.12959200    0.02806300
 Ni                -0.07113400   -1.20993300   -0.03024000
 C                 -0.94596200    1.89059900    0.01629200
 N                 -0.52641200    0.81480500    0.07065100
 C                 -0.37353100   -1.75894400    1.85219800
 C                  0.54878700   -2.61765800    2.48484500
 C                 -1.48298700   -1.35338500    2.62160500
 C                  0.38183800   -3.04689100    3.80885300
 H                  1.43063200   -2.96294700    1.94379300
 C                 -1.65604700   -1.76818500    3.94733400
 H                 -2.23590700   -0.70921600    2.17376100
 C                 -0.72324600   -2.61960700    4.54784800
 H                  1.11719600   -3.71023300    4.26144600
 H                 -2.52470200   -1.43174900    4.51124800
 H                 -0.85735200   -2.94574700    5.57686000
 H                 -2.73605000    4.58695100    1.05873300
 H                  1.03414800    5.40022300   -2.32992400
 H                 -2.28096000    3.17035600   -0.86579000
 C                 -2.04893900   -3.97131000   -2.35488700
 C                 -1.95828500   -3.36932900   -0.93926100
 C                 -1.57078000   -1.91664000   -1.00184800
 C                 -1.00645100   -1.30714700   -2.09478400
 C                 -0.67338300   -2.09456600   -3.35505400
 C                 -0.79670800   -3.61447600   -3.16646500
 H                 -2.94129800   -3.57859900   -2.85979900
 H                 -2.90613200   -3.46899500   -0.40404800
 H                 -1.01760200   -0.22590600   -2.18916700
 H                 -1.37305300   -1.76732300   -4.14064800
 H                  0.09054900   -4.00049500   -2.64304400
 O                 -3.06632100   -1.00917600   -0.26282100
 S                 -4.03073500   -0.22255400   -1.15475500
 O                 -3.51327700    1.09040100   -1.58161900
 O                 -4.71023600   -1.03880600   -2.17078900
 C                 -5.32365300    0.17062400    0.12814100
 F                 -5.90033800   -0.94859900    0.57753000
 F                 -6.26671500    0.95618300   -0.40826100
 F                 -4.77270400    0.81630000    1.16930800
 H                  0.32917200   -1.82950200   -3.71546900
 H                 -0.81979800   -4.10305700   -4.14797000
 H                 -2.16826800   -5.05885200   -2.27927700
 H                 -1.21357400   -3.91485000   -0.34332100

78    
TS13a-13  SCF Done:  E(UM06) =  -2593.35404077
 O                  4.58729700   -0.25690000   -1.60694500
 C                  5.03560700   -0.69643300   -0.56888300
 C                  4.22192100   -0.91331000    0.71637600
 O                  6.30009600   -1.07209500   -0.37123000
 C                  7.20460400   -0.94816700   -1.51045900
 H                  7.21067700    0.09784800   -1.82947900
 C                  8.57151200   -1.41543500   -1.05869300
 H                  9.27360400   -1.33412800   -1.89586700
 H                  8.94692800   -0.79985400   -0.23437600
 H                  8.54488200   -2.46082600   -0.73311300
 C                  4.11196700   -2.42369300    1.10889600
 H                  3.56769100   -2.48516400    2.05634900
 C                  3.45069900   -3.27955400    0.06396300
 C                  2.30337300   -3.93554300    0.25067700
 H                  1.76169900   -3.88667400    1.19366100
 H                  1.87183800   -4.55817300   -0.52929400
 H                  3.96555600   -3.36460300   -0.89403100
 C                 -1.99458000   -1.12396400    1.09616700
 C                 -2.66315200   -2.33020000    0.93422800
 C                 -2.30725600   -3.19587500   -0.11316900
 C                 -1.25951600   -2.77255700   -0.94775800
 C                 -0.63898900   -1.55181200   -0.71530900
 N                 -0.99358500   -0.72780600    0.28828400
 H                 -2.25499900   -0.44370300    1.89861200
 H                 -3.44600400   -2.59469900    1.63692400
 H                 -0.94193200   -3.37217200   -1.79413700
 H                  0.16572200   -1.20988400   -1.35676200
 C                 -3.00316600   -4.48758500   -0.32799800
 C                 -2.31113700   -5.60358500   -0.83137800
 C                 -4.37204300   -4.62227700   -0.03457700
 C                 -2.96737000   -6.81786400   -1.03085200
 H                 -1.24869300   -5.52889200   -1.04500100
 C                 -5.02788700   -5.83559600   -0.24035100
 H                 -4.93206400   -3.76630400    0.33055500
 C                 -4.32818400   -6.93813000   -0.73743900
 H                 -2.41357000   -7.67202600   -1.41122500
 H                 -6.08836700   -5.91723300   -0.01766800
 H                 -4.83968600   -7.88375500   -0.89563700
 Ni                -0.09463800    1.13290600    0.56548000
 C                  2.89830300   -0.30365200    0.57193300
 N                  1.84499400    0.16840000    0.49849000
 C                 -0.13332300    1.31318100    2.57892700
 C                 -0.87180300    2.34288800    3.20631000
 C                  0.52816800    0.42902400    3.45905400
 C                 -0.94424800    2.48634300    4.59786300
 H                 -1.41834000    3.05938600    2.59328300
 C                  0.46569100    0.55308200    4.85306400
 H                  1.11351800   -0.39506900    3.04999900
 C                 -0.27282600    1.58839500    5.43191600
 H                 -1.52649400    3.29880700    5.03060500
 H                  0.99250100   -0.15889700    5.48735500
 H                 -0.32464300    1.69332400    6.51355200
 H                  5.13833200   -2.76189500    1.29103500
 H                  6.81016500   -1.55700700   -2.32904900
 H                  4.73608100   -0.39164200    1.53321300
 C                  2.13529600    2.94912000   -2.53066200
 C                  1.13721500    1.78700900   -2.33368800
 C                  0.22289100    2.06269200   -1.18147900
 C                  0.37553900    3.08185400   -0.27272800
 C                  1.66513700    3.89158700   -0.22253700
 C                  2.74414200    3.36822800   -1.18534200
 H                  1.61345200    3.80392900   -2.98211100
 H                  0.53736500    1.63315400   -3.23634100
 H                 -0.47950800    3.50748200    0.24278500
 H                  1.40285900    4.92659000   -0.49188600
 H                  3.25532700    2.50436800   -0.74148600
 O                 -1.54561700    2.14373100   -2.07422900
 S                 -2.74855700    2.04047900   -1.15230200
 O                 -3.79594800    1.13395400   -1.63179700
 O                 -2.34502800    1.93148400    0.27498600
 C                 -3.48533400    3.74564400   -1.26253800
 F                 -2.58855900    4.66434600   -0.87734200
 F                 -4.55515200    3.82896800   -0.46357500
 F                 -3.85931300    4.01101900   -2.51881000
 H                  2.04494000    3.92873800    0.80618800
 H                  3.50395200    4.14512900   -1.33328100
 H                  2.91906800    2.63798300   -3.23146300
 H                  1.67836000    0.84939000   -2.15589300

78    
TS13a-14  SCF Done:  E(UM06) =  -2593.35575578 
 O                 -3.14337700    5.26102400    0.47168900
 C                 -2.15369500    4.56208000    0.45554000
 C                 -1.45979600    4.14131500   -0.85575300
 O                 -1.50326900    4.11428200    1.52813000
 C                 -2.03147500    4.51152500    2.83151500
 H                 -3.05583600    4.13646100    2.91136100
 C                 -1.12304800    3.92561700    3.89038900
 H                 -1.50011600    4.20700300    4.88008000
 H                 -1.09427700    2.83295300    3.82967000
 H                 -0.10156800    4.30663100    3.78988800
 C                 -2.46285500    4.03018600   -2.03919200
 H                 -1.89053200    3.90311000   -2.96312500
 C                 -3.46490000    2.92009600   -1.88170700
 C                 -3.58464300    1.89129200   -2.72378200
 H                 -2.94611800    1.79015800   -3.60010700
 H                 -4.33402200    1.11743400   -2.57521900
 H                 -4.12968900    2.99169700   -1.02062000
 C                 -1.89743000   -0.44781800    0.44519900
 C                 -3.12241700   -1.08882800    0.57579700
 C                 -3.34019900   -2.32286000   -0.05962200
 C                 -2.26734400   -2.84085700   -0.80368100
 C                 -1.07427200   -2.13456800   -0.88531200
 N                 -0.87747200   -0.94846600   -0.27710700
 H                 -1.71202700    0.49759200    0.94272000
 H                 -3.89029700   -0.63512200    1.19361700
 H                 -2.35955500   -3.77971300   -1.33933400
 H                 -0.23886300   -2.52602500   -1.45478300
 C                 -4.63264400   -3.04214400    0.04784600
 C                 -4.67271200   -4.44784700    0.06240500
 C                 -5.84509400   -2.33465500    0.13351000
 C                 -5.88811600   -5.12428500    0.16167100
 H                 -3.74652900   -5.01371700    0.02082200
 C                 -7.06008400   -3.01286800    0.22616000
 H                 -5.83961200   -1.24891700    0.10154400
 C                 -7.08620400   -4.40977100    0.24194500
 H                 -5.89814700   -6.21073900    0.18149700
 H                 -7.98741400   -2.44895200    0.28051200
 H                 -8.03305700   -4.93765400    0.31661000
 Ni                 0.97538000    0.04254500   -0.41338000
 C                 -0.67024000    2.91713700   -0.70460600
 N                 -0.05445600    1.93915600   -0.63967400
 C                  1.43999200    0.29832300    1.50643100
 C                  2.03494000    1.47392300    2.00710700
 C                  1.13582300   -0.69454200    2.46018900
 C                  2.31289600    1.65274000    3.36876500
 H                  2.29501500    2.28170100    1.32353200
 C                  1.40169800   -0.52922000    3.82535000
 H                  0.68640200   -1.63220200    2.13527700
 C                  1.99558900    0.64854900    4.28729300
 H                  2.77967700    2.57531700    3.71107300
 H                  1.14932000   -1.32285400    4.52723800
 H                  2.20910000    0.78094500    5.34579000
 H                 -2.97175600    4.99933300   -2.08871000
 H                 -2.05882000    5.60422400    2.86809600
 H                 -0.74984100    4.94945500   -1.08476500
 C                  3.24113900    2.26246300   -3.12756800
 C                  3.20032200    1.80022600   -1.65667100
 C                  2.49544800    0.48166400   -1.53273100
 C                  1.69930400   -0.07641000   -2.50953500
 C                  1.35418200    0.69356800   -3.77813700
 C                  1.84807500    2.15026500   -3.76059600
 H                  3.95287200    1.63918600   -3.68581500
 H                  4.21039200    1.71048700   -1.24614400
 H                  1.51870600   -1.14629700   -2.54066900
 H                  1.82242500    0.16285300   -4.62233600
 H                  1.14748000    2.77386500   -3.18976900
 O                  3.90866400   -0.66386100   -1.02119600
 S                  3.52160000   -2.10294800   -0.67965500
 O                  2.07775100   -2.22207800   -0.36420000
 O                  4.08923500   -3.10430500   -1.58863400
 C                  4.41827600   -2.36463100    0.93517800
 F                  5.73383000   -2.45794600    0.70613700
 F                  3.99294700   -3.50525100    1.49195900
 F                  4.19976100   -1.35877300    1.78134200
 H                  0.27220800    0.65985400   -3.96329300
 H                  1.85844400    2.54217300   -4.78491900
 H                  3.60769300    3.29512800   -3.17504800
 H                  2.68162100    2.54495200   -1.03974800

78    
TS13a-15  SCF Done:  E(UM06) =  -2593.34995818  
 O                  0.79441100    5.70036900   -1.92703200
 C                  0.65398000    4.74703700   -1.19261400
 C                  1.55634300    3.50298100   -1.28618400
 O                 -0.23698600    4.65340700   -0.20613300
 C                 -1.10003500    5.81113900    0.01187600
 H                 -1.62405600    6.02820200   -0.92315500
 C                 -2.05306700    5.46393400    1.13510400
 H                 -2.70242500    6.32387200    1.33378600
 H                 -2.68524200    4.61052900    0.86706800
 H                 -1.50903100    5.22266700    2.05431300
 C                  1.88649700    3.12944200   -2.76197000
 H                  2.64436800    2.34041500   -2.75132700
 C                  0.68397700    2.70447300   -3.55924300
 C                  0.53481600    1.49425500   -4.10351900
 H                  1.29470300    0.72221700   -3.99727400
 H                 -0.34589900    1.23832000   -4.68831300
 H                 -0.09488200    3.45576200   -3.69616800
 C                 -1.93110100   -0.32175900   -0.85922900
 C                 -3.20561400   -0.58552300   -1.34395700
 C                 -4.15461200   -1.21428000   -0.52000100
 C                 -3.73813200   -1.53808800    0.78223200
 C                 -2.44667100   -1.23465500    1.19287700
 N                 -1.54490100   -0.63804300    0.39117000
 H                 -1.18887700    0.16334800   -1.48473300
 H                 -3.45616800   -0.28351100   -2.35531100
 H                 -4.40479600   -2.04152100    1.47405500
 H                 -2.10969800   -1.47406700    2.19586800
 C                 -5.52307500   -1.52292400   -1.00004300
 C                 -6.61991800   -1.48106500   -0.12070100
 C                 -5.75193000   -1.86649100   -2.34457900
 C                 -7.90647200   -1.77031900   -0.57421100
 H                 -6.47029200   -1.19524200    0.91646600
 C                 -7.03838000   -2.16156500   -2.79456000
 H                 -4.91609700   -1.92806500   -3.03561900
 C                 -8.12041700   -2.11303100   -1.91181500
 H                 -8.74315800   -1.72266600    0.11752700
 H                 -7.19420300   -2.43488400   -3.83466900
 H                 -9.12298600   -2.34071100   -2.26362100
 Ni                 0.38397900   -0.28760300    1.09776500
 C                  1.02645800    2.35248700   -0.55456300
 N                  0.65678600    1.39977200   -0.01356000
 C                 -0.02157500    0.55303800    2.87935500
 C                 -1.04430500    1.51807300    3.01201900
 C                  0.69911900    0.26556100    4.05961300
 C                 -1.33562500    2.14966300    4.22663300
 H                 -1.63828400    1.79186500    2.13947200
 C                  0.42448500    0.89085100    5.28381100
 H                  1.50668900   -0.46596800    4.03556700
 C                 -0.59851900    1.83695500    5.37300100
 H                 -2.13619600    2.88604400    4.27960500
 H                  1.00927100    0.63675100    6.16653700
 H                 -0.81832000    2.32464600    6.32022500
 H                  2.33691500    4.02782700   -3.19895000
 H                 -0.46398300    6.66584600    0.25967000
 H                  2.49730300    3.77923300   -0.78786800
 C                  0.99726800   -4.30819500    0.04563600
 C                  0.67579200   -2.95934400   -0.63716500
 C                  1.24546800   -1.82944600    0.15920600
 C                  1.76307200   -1.92227500    1.42006900
 C                  1.62452000   -3.19917600    2.23774200
 C                  0.71755900   -4.23473900    1.55375900
 H                  2.05567800   -4.54912000   -0.11907800
 H                  1.08952000   -2.92879500   -1.64957700
 H                  2.49914100   -1.19042800    1.75720500
 H                  2.63780400   -3.61295300    2.35603500
 H                 -0.33694200   -3.96796400    1.71297300
 O                  4.16728500   -0.09236400    0.45511100
 S                  3.93919300   -0.57443000   -0.91831700
 O                  2.51480600   -1.02961900   -1.19342200
 O                  4.47927800    0.23450400   -2.02235300
 C                  4.88274200   -2.17567200   -1.00528600
 F                  6.18828100   -1.95777100   -0.79911600
 F                  4.72895400   -2.74953800   -2.20605100
 F                  4.44413400   -3.03454100   -0.06838200
 H                  1.26480800   -2.96633900    3.24720400
 H                  0.87006100   -5.21481400    2.02096300
 H                  0.40337000   -5.10201100   -0.42273300
 H                 -0.40839200   -2.82860600   -0.74095300

78    
TS13a-16  SCF Done:  E(UM06) =  -2593.35416254 
 O                  4.89583100   -0.31535900   -1.62287700
 C                  4.96151100    0.50289600   -0.72971600
 C                  4.18536000    0.38476800    0.59188800
 O                  5.73297300    1.58889000   -0.72632600
 C                  6.60735500    1.76945900   -1.88134200
 H                  5.98450000    1.81309400   -2.77928900
 C                  7.38819400    3.04785100   -1.66466500
 H                  8.05705900    3.20995500   -2.51715000
 H                  6.71894900    3.91116600   -1.58421900
 H                  7.99727100    2.98940500   -0.75635700
 C                  4.82231600   -0.73259300    1.48518800
 H                  4.76457800   -1.68400000    0.94739800
 C                  6.24578900   -0.41265400    1.85047200
 C                  7.29392300   -1.15674100    1.49268000
 H                  7.17844400   -2.06076200    0.89723200
 H                  8.30609000   -0.89465600    1.79165800
 H                  6.39797600    0.48721000    2.44724100
 C                 -2.11759900    1.59589000    0.84876100
 C                 -2.62957700    2.88666500    0.80723900
 C                 -1.99447400    3.87029600    0.03130200
 C                 -0.84622500    3.46817300   -0.67191700
 C                 -0.40077400    2.15661200   -0.57803400
 N                 -1.01737600    1.22036800    0.16816000
 H                 -2.60085600    0.82335200    1.43553900
 H                 -3.53413500    3.11035700    1.36270800
 H                 -0.28523300    4.17302000   -1.27618900
 H                  0.48691200    1.83523000   -1.11246000
 C                 -2.50757100    5.25959300   -0.04414600
 C                 -2.37866600    6.00941700   -1.22716000
 C                 -3.13361600    5.85673000    1.06468900
 C                 -2.86395400    7.31476600   -1.29916600
 H                 -1.92035700    5.56032000   -2.10353900
 C                 -3.61259500    7.16450700    0.99258300
 H                 -3.22364700    5.30503900    1.99592400
 C                 -3.48097200    7.89791400   -0.18940300
 H                 -2.76504000    7.87434800   -2.22542200
 H                 -4.08461800    7.61225000    1.86294600
 H                 -3.85692000    8.91589400   -0.24546300
 Ni                -0.40853900   -0.79369500    0.18805300
 C                  2.78318900    0.06972600    0.31666700
 N                  1.67359600   -0.20177000    0.13010000
 C                 -0.33452200   -1.24390000    2.13827700
 C                 -0.04163700   -0.21808200    3.06243200
 C                 -0.49903500   -2.53292900    2.68650700
 C                  0.07127000   -0.45176700    4.43901700
 H                  0.10689300    0.80147800    2.70588400
 C                 -0.38901500   -2.78367600    4.06064900
 H                 -0.72730200   -3.37060600    2.03201200
 C                 -0.10356500   -1.74176900    4.94638500
 H                  0.29440400    0.37353700    5.11388600
 H                 -0.52714800   -3.79572200    4.43812200
 H                 -0.01862100   -1.93168500    6.01418300
 H                  4.20398800   -0.81576200    2.38707500
 H                  7.25941300    0.89439500   -1.95437900
 H                  4.21832400    1.34114100    1.12343200
 C                  1.42838400   -3.56972900   -2.30124700
 C                  0.87510800   -3.39335500   -0.87172700
 C                 -0.25734700   -2.41054100   -0.86060300
 C                 -0.56572200   -1.54389000   -1.88403500
 C                  0.34248000   -1.42014300   -3.10147900
 C                  1.65884400   -2.20359600   -2.96157500
 H                  0.71496200   -4.15399100   -2.89857400
 H                  0.52978900   -4.34925000   -0.46643200
 H                 -1.56801100   -1.14092600   -1.98729000
 H                 -0.21878600   -1.80375600   -3.96851200
 H                  2.37633300   -1.63076200   -2.36011600
 O                 -1.71562100   -3.49937200   -0.35711800
 S                 -3.03626100   -2.83038700    0.03306800
 O                 -3.71400100   -3.49832000    1.14573600
 O                 -2.91995600   -1.35488900    0.05953300
 C                 -4.10778900   -3.17858000   -1.45167300
 F                 -3.55896600   -2.66778000   -2.56204500
 F                 -5.31122800   -2.62181100   -1.27296000
 F                 -4.25804900   -4.49697200   -1.61433200
 H                  0.54846100   -0.36389800   -3.32030900
 H                  2.11037400   -2.33022200   -3.95317100
 H                  2.36243700   -4.14294700   -2.26002300
 H                  1.66521300   -3.03920400   -0.19739600

78    
TS13a-17  SCF Done:  E(UM06) =  -2593.35215083
 O                  0.97487700    4.39328700    0.78680300
 C                  0.39492300    4.61889400   -0.25375800
 C                 -0.85351500    3.84941700   -0.71771600
 O                  0.70546900    5.57447500   -1.12841800
 C                  1.80876900    6.45761800   -0.76221100
 H                  2.70148500    5.84491700   -0.60839100
 C                  1.98603300    7.45418200   -1.88760200
 H                  2.80931000    8.13319700   -1.63970100
 H                  2.22865100    6.94916500   -2.82875300
 H                  1.07952400    8.05130800   -2.03246100
 C                 -2.10644700    4.31274900    0.10017100
 H                 -1.92935200    4.10395700    1.15966900
 C                 -2.40815500    5.77032500   -0.11481000
 C                 -2.40819000    6.68338900    0.85801500
 H                 -2.17715500    6.42241300    1.88932700
 H                 -2.65025600    7.72489800    0.66000000
 H                 -2.64498600    6.06635200   -1.13721900
 C                  2.16498200   -1.64986900    1.06060600
 C                  3.54432200   -1.81033400    1.10788600
 C                  4.35480500   -1.21083500    0.12973200
 C                  3.69426500   -0.46429400   -0.86100700
 C                  2.30984300   -0.35702800   -0.83808000
 N                  1.54247800   -0.93909300    0.10205500
 H                  1.52624500   -2.08969300    1.81886000
 H                  3.98037600   -2.38107100    1.92075100
 H                  4.24633400    0.01290400   -1.66358100
 H                  1.78661200    0.20914200   -1.60192900
 C                  5.83004500   -1.35910000    0.14128200
 C                  6.66209600   -0.31702700   -0.30538100
 C                  6.42714900   -2.54733000    0.59879100
 C                  8.04927000   -0.45914400   -0.29257400
 H                  6.22339700    0.61882100   -0.63959900
 C                  7.81428900   -2.68997000    0.60451200
 H                  5.80237000   -3.37280900    0.92752100
 C                  8.63037800   -1.64640400    0.16028600
 H                  8.67652400    0.36092300   -0.63155100
 H                  8.25741000   -3.61933900    0.95190500
 H                  9.71125100   -1.75762200    0.16734200
 Ni                -0.56696200   -0.75188200    0.06037800
 C                 -0.63694700    2.41572100   -0.53073200
 N                 -0.48749200    1.28099000   -0.36110600
 C                 -0.96017000   -0.71364900    2.01034300
 C                 -1.67821500   -1.69730200    2.72203800
 C                 -0.44767500    0.35720000    2.77452500
 C                 -1.87088900   -1.62120700    4.10765300
 H                 -2.11104800   -2.53597600    2.18445400
 C                 -0.63444100    0.44522100    4.15965400
 H                  0.11600500    1.15113100    2.28502200
 C                 -1.34831100   -0.54865200    4.83425800
 H                 -2.43260400   -2.40154500    4.61871200
 H                 -0.22302200    1.28993100    4.71000200
 H                 -1.49750600   -0.48609000    5.91002200
 H                 -2.95119200    3.69487200   -0.22825500
 H                  1.55521700    6.94439000    0.18391900
 H                 -1.02298200    4.03388200   -1.78344300
 C                 -0.10138500   -4.31147800   -2.01970800
 C                 -0.46026500   -3.74326300   -0.63109000
 C                 -1.11542200   -2.40241700   -0.77219300
 C                 -1.08724200   -1.61808800   -1.89664700
 C                 -0.27310800   -2.02999300   -3.11732000
 C                  0.62440100   -3.25206900   -2.86048600
 H                 -1.02027100   -4.62513700   -2.53283900
 H                 -1.12726700   -4.41939300   -0.08928000
 H                 -1.85222700   -0.86492500   -2.06382500
 H                 -0.99295200   -2.26608500   -3.91654200
 H                  1.53746900   -2.94165500   -2.33436000
 O                 -2.88643700   -2.78325900   -0.10646100
 S                 -4.21392300   -2.48441400   -0.80582800
 O                 -4.11206600   -2.33937000   -2.26417700
 O                 -5.29679600   -3.31257100   -0.26219000
 C                 -4.60074000   -0.76771100   -0.19927200
 F                 -4.63957100   -0.72543800    1.13618200
 F                 -5.78652300   -0.37043500   -0.67839200
 F                 -3.66629500    0.10910800   -0.62218300
 H                  0.32287300   -1.18457500   -3.48531900
 H                  0.94143200   -3.67578200   -3.82100800
 H                  0.52350700   -5.20399800   -1.89542200
 H                  0.44405600   -3.64139300   -0.01792100

78    
TS13a-18  SCF Done:  E(UM06) =  -2593.34255546
 O                  4.32682800   -1.58804300    0.69371600
 C                  3.58176100   -2.44195800    1.12323900
 C                  2.15073600   -2.66898100    0.60777500
 O                  3.88492500   -3.33819300    2.06287600
 C                  5.25249900   -3.30623300    2.57049900
 H                  5.43210700   -2.32044900    3.00901300
 C                  5.38533500   -4.41752500    3.58968000
 H                  6.40526200   -4.41883200    3.98987300
 H                  4.68932600   -4.27487300    4.42320900
 H                  5.19328300   -5.39509500    3.13468300
 C                  2.18345100   -3.39722000   -0.77872500
 H                  2.68907900   -2.75245800   -1.50235500
 C                  2.85755600   -4.73883900   -0.69602500
 C                  3.96082300   -5.06097800   -1.37381800
 H                  4.45361200   -4.35205400   -2.03696300
 H                  4.40712900   -6.04970300   -1.29750700
 H                  2.39055100   -5.47349700   -0.03936800
 C                 -2.83768800    0.43311800   -1.00641300
 C                 -4.03807800   -0.25171600   -1.14843500
 C                 -4.47746000   -1.11468100   -0.13083800
 C                 -3.64603900   -1.22724900    0.99626200
 C                 -2.46458400   -0.50041100    1.06232700
 N                 -2.05183600    0.32416600    0.08147300
 H                 -2.48552900    1.09314300   -1.79108500
 H                 -4.63163800   -0.09146200   -2.04220800
 H                 -3.90155800   -1.89136700    1.81517300
 H                 -1.81603300   -0.56986600    1.92871300
 C                 -5.75096600   -1.86704600   -0.24109100
 C                 -6.53239400   -2.12972000    0.89851400
 C                 -6.20417000   -2.33315800   -1.48830000
 C                 -7.73150300   -2.83384500    0.79246900
 H                 -6.21462300   -1.75844600    1.86863700
 C                 -7.40075200   -3.04191600   -1.59135600
 H                 -5.60548800   -2.16205500   -2.37825100
 C                 -8.16939200   -3.29392300   -0.45205300
 H                 -8.32653400   -3.01823500    1.68286300
 H                 -7.72960700   -3.40241200   -2.56230900
 H                 -9.10268300   -3.84445700   -0.53355900
 Ni                -0.19245400    1.34312200    0.23843000
 C                  1.46279700   -1.38349600    0.48599600
 N                  0.91146700   -0.37539600    0.36022300
 C                 -0.22528700    1.70984000    2.25022100
 C                 -1.34753100    2.30118800    2.87070800
 C                  0.86000900    1.42788200    3.10706900
 C                 -1.39105300    2.59413700    4.24053300
 H                 -2.22615000    2.54382800    2.27032000
 C                  0.83763700    1.71338500    4.47917800
 H                  1.76197100    0.97081200    2.69692100
 C                 -0.29270400    2.30062600    5.05407300
 H                 -2.28048100    3.05117000    4.67255300
 H                  1.70222400    1.47826600    5.09875900
 H                 -0.31788200    2.52544700    6.11819000
 H                  1.14166400   -3.51299000   -1.10285400
 H                  5.93376100   -3.43799600    1.72507700
 H                  1.59989600   -3.28139300    1.32883500
 C                  1.30465100    5.26047300    0.40673000
 C                  1.78723000    3.79397800    0.35507700
 C                  0.80837400    2.95133200   -0.39977500
 C                 -0.45250400    3.33285000   -0.77349800
 C                 -1.06700100    4.61714100   -0.23387200
 C                 -0.17726700    5.32736300    0.80068700
 H                  1.44862500    5.72606600   -0.57786500
 H                  2.76798900    3.72310500   -0.12495400
 H                 -0.95391100    2.87069400   -1.61857200
 H                 -1.22478600    5.27667700   -1.10197100
 H                 -0.30874900    4.85989800    1.78437800
 O                  1.87255900    2.42317500   -1.95086300
 S                  1.27568500    1.40818900   -2.91745200
 O                  0.13900500    0.67181300   -2.31863100
 O                  1.10154600    1.91389700   -4.28401600
 C                  2.65664700    0.16187000   -3.04257800
 F                  3.67167500    0.67012600   -3.74938200
 F                  2.21133000   -0.94315800   -3.65777500
 F                  3.10750400   -0.17682600   -1.82910500
 H                 -2.06306900    4.41944900    0.18211700
 H                 -0.50098200    6.37080100    0.89673300
 H                  1.92064700    5.81695300    1.12309800
 H                  1.90064800    3.39129200    1.36813100

78    
TS13a-19  SCF Done:  E(UM06) =  -2593.35067261
 O                 -5.18867600    0.26763600   -0.69008100
 C                 -5.02453300    1.31343300   -0.09874500
 C                 -3.66277700    1.86397900    0.34882700
 O                 -5.98933500    2.16499000    0.24998600
 C                 -7.34974100    1.80350600   -0.13625400
 H                 -7.58585200    0.83429700    0.31202400
 C                 -8.26901500    2.89980200    0.35783300
 H                 -9.30087400    2.65485100    0.08276600
 H                 -8.21799500    2.99711000    1.44752900
 H                 -8.01307600    3.86436300   -0.09353900
 C                 -3.28506700    3.16923500   -0.42691400
 H                 -2.30109000    3.48929900   -0.06242400
 C                 -3.27187000    3.00168100   -1.92168300
 C                 -4.09973800    3.63969300   -2.75116100
 H                 -4.85037100    4.33854200   -2.38567900
 H                 -4.05238500    3.49310800   -3.82757100
 H                 -2.53173600    2.31053400   -2.32681900
 C                  2.07230600    0.48380800    1.34293700
 C                  2.96164100    1.55060300    1.34858200
 C                  2.90208900    2.52238400    0.33617900
 C                  1.90908500    2.34541700   -0.64177400
 C                  1.05894100    1.24933400   -0.57501800
 N                  1.12783900    0.32205800    0.39822600
 H                  2.10018500   -0.26680000    2.12435500
 H                  3.68191300    1.62817000    2.15595800
 H                  1.81174700    3.03620600   -1.47267800
 H                  0.29993500    1.09437000   -1.33403400
 C                  3.83998100    3.67041900    0.30148800
 C                  3.43315700    4.91851200   -0.20303300
 C                  5.15802600    3.53411100    0.77311500
 C                  4.31612300    5.99755200   -0.23073500
 H                  2.41367200    5.05329700   -0.55250000
 C                  6.04134700    4.61257600    0.73914900
 H                  5.50129500    2.57311500    1.14499300
 C                  5.62354500    5.84854400    0.23898200
 H                  3.98019800    6.95700700   -0.61477000
 H                  7.05877300    4.48502100    1.09884200
 H                  6.31178500    6.68914200    0.21511100
 Ni                -0.13240200   -1.34744400    0.43686000
 C                 -2.63571600    0.82840800    0.21181600
 N                 -1.79157100    0.04056800    0.13602300
 C                 -0.43056500   -1.59942400    2.42570700
 C                 -1.56899100   -1.15692400    3.13405200
 C                  0.52749100   -2.29232900    3.20336600
 C                 -1.74170800   -1.37182300    4.50792900
 H                 -2.35971500   -0.62527300    2.60602600
 C                  0.37313100   -2.51447200    4.57788500
 H                  1.42566800   -2.67638300    2.72266800
 C                 -0.76659800   -2.05245900    5.24082200
 H                 -2.64024500   -1.00865000    5.00531100
 H                  1.14290800   -3.05241000    5.12965200
 H                 -0.89409300   -2.22259700    6.30776600
 H                 -4.01149800    3.93170100   -0.13310000
 H                 -7.37985700    1.69804600   -1.22439700
 H                 -3.72473700    2.11380600    1.41519900
 C                 -2.32720600   -2.64466900   -2.92388000
 C                 -1.10144700   -1.75904500   -2.60945300
 C                 -0.41589500   -2.21640400   -1.36004100
 C                 -0.91075300   -3.15318600   -0.48336200
 C                 -2.35379300   -3.63132300   -0.58902300
 C                 -3.16370700   -2.88002500   -1.65853200
 H                 -1.98328400   -3.60852500   -3.32317200
 H                 -0.38465300   -1.78225700   -3.43664900
 H                 -0.25130300   -3.76472600    0.12509700
 H                 -2.31200000   -4.70196800   -0.84324500
 H                 -3.50541400   -1.91485400   -1.26422100
 O                  1.36118900   -2.79294500   -2.04738400
 S                  2.40127900   -3.03035600   -0.96826900
 O                  1.94609700   -2.53247100    0.35746000
 O                  3.01498400   -4.36173500   -0.99623500
 C                  3.76793500   -1.86672100   -1.46516800
 F                  4.34387800   -2.29302700   -2.59461700
 F                  4.69150700   -1.81909800   -0.49781500
 F                  3.29364100   -0.63103600   -1.66781800
 H                 -2.84476900   -3.56775400    0.38994800
 H                 -4.06402000   -3.45825900   -1.89940700
 H                 -2.92945600   -2.16532000   -3.70507000
 H                 -1.40612800   -0.71095200   -2.49456300

78    
TS13a-20  SCF Done:  E(UM06) =  -2593.35258049
 O                  0.03955900    4.12235700    0.60724500
 C                 -0.90635100    4.03222400   -0.14722300
 C                 -1.84205500    2.81582600   -0.20072300
 O                 -1.30896500    4.97243000   -1.00169400
 C                 -0.57733400    6.23407800   -0.97034300
 H                  0.47017300    6.02952200   -1.21014700
 C                 -1.22336600    7.15972100   -1.97884500
 H                 -0.69390000    8.11897700   -1.97779500
 H                 -1.17311200    6.74078000   -2.98957100
 H                 -2.27292400    7.34561200   -1.72738800
 C                 -2.85888600    2.86429300    0.99017200
 H                 -2.30084900    2.82958100    1.93120200
 C                 -3.73504000    4.08528600    0.93574000
 C                 -3.78009600    5.01566100    1.89100600
 H                 -3.16172400    4.94996500    2.78464300
 H                 -4.44558200    5.87279700    1.81952000
 H                 -4.36836400    4.18188700    0.05344600
 C                  3.24852400   -1.62785500   -0.50003500
 C                  4.60618700   -1.34523800   -0.56018700
 C                  5.07625100   -0.08023000   -0.16846800
 C                  4.10904700    0.83876100    0.27241000
 C                  2.76943100    0.47541200    0.30753400
 N                  2.32911800   -0.73895000   -0.07331600
 H                  2.87494900   -2.60313400   -0.79733200
 H                  5.29082700   -2.11829500   -0.89210600
 H                  4.38757500    1.84372900    0.57073800
 H                  2.01397000    1.17669200    0.64491600
 C                  6.51728700    0.26380200   -0.21952600
 C                  7.08563000    1.12950000    0.73217900
 C                  7.34627800   -0.27143000   -1.22170300
 C                  8.44287900    1.44612400    0.68394200
 H                  6.47030300    1.53641900    1.52947100
 C                  8.70171500    0.05194600   -1.27201500
 H                  6.92272100   -0.92360900   -1.98006100
 C                  9.25543700    0.91026500   -0.31853900
 H                  8.86662200    2.10822100    1.43417800
 H                  9.32430600   -0.36324000   -2.05992300
 H                 10.31238900    1.15955800   -0.35642800
 Ni                 0.33005300   -1.31654900    0.05997000
 C                 -1.05109600    1.58828300   -0.13706000
 N                 -0.44561500    0.60577500   -0.07332000
 C                  0.11877100   -1.64200000    2.00700600
 C                  1.17868500   -2.21748000    2.73742500
 C                 -1.05298400   -1.34223200    2.73154400
 C                  1.08175100   -2.48044700    4.11084900
 H                  2.11452100   -2.46474900    2.23516100
 C                 -1.15820200   -1.59160900    4.10492300
 H                 -1.90749400   -0.91543500    2.21167700
 C                 -0.08998300   -2.16504200    4.80176400
 H                  1.92313600   -2.92637400    4.63882900
 H                 -2.07858500   -1.34402600    4.63149100
 H                 -0.17085800   -2.36327300    5.86823000
 H                 -3.46863400    1.95654600    0.92265700
 H                 -0.62792000    6.63258600    0.04701000
 H                 -2.39353300    2.80695000   -1.14565100
 C                 -1.14808600   -4.63642800   -1.86650000
 C                 -1.18369700   -3.85001400   -0.54092100
 C                 -1.03064000   -2.37515400   -0.79243500
 C                 -0.56749000   -1.82496300   -1.96043400
 C                 -0.09449700   -2.70084000   -3.11266100
 C                  0.03884900   -4.18155600   -2.72577600
 H                 -2.08500000   -4.46743200   -2.41310600
 H                 -2.11657300   -4.02859500    0.00020500
 H                 -0.75018400   -0.77925200   -2.18910100
 H                 -0.83195200   -2.60087100   -3.92493200
 H                  0.97044800   -4.33830600   -2.16210900
 O                 -2.67187900   -1.63138200   -0.15455700
 S                 -3.73447500   -1.13603300   -1.13780300
 O                 -3.50949400    0.24303600   -1.60815900
 O                 -4.13751200   -2.13359400   -2.13967400
 C                 -5.16754400   -1.00491200    0.04535300
 F                 -5.47958900   -2.20408000    0.54803300
 F                 -6.23785900   -0.51402200   -0.59326100
 F                 -4.86308400   -0.18166700    1.06234100
 H                  0.85285600   -2.31917400   -3.51528700
 H                  0.11424100   -4.79088000   -3.63434500
 H                 -1.08469200   -5.70945600   -1.64920300
 H                 -0.37669500   -4.18897200    0.12320900

78    
TS13a-21  SCF Done:  E(UM06) =  -2593.35045599
 O                 -4.12679700   -0.56668800   -1.65680700
 C                 -4.51980600   -1.26238300   -0.74415600
 C                 -3.92491300   -1.21870100    0.67340200
 O                 -5.53235000   -2.12542500   -0.80389800
 C                 -6.25424000   -2.19350200   -2.07120200
 H                 -5.54480200   -2.47515300   -2.85448300
 C                 -7.36162600   -3.21259000   -1.90958100
 H                 -7.92396600   -3.28430700   -2.84714700
 H                 -6.95685600   -4.20291100   -1.67525100
 H                 -8.05502200   -2.91896400   -1.11439600
 C                 -4.37784700    0.09062900    1.40242900
 H                 -4.00973700    0.95116100    0.83508500
 C                 -5.87193700    0.15549300    1.56173000
 C                 -6.64097500    1.10316500    1.02264500
 H                 -6.22342700    1.90459500    0.41551000
 H                 -7.71714400    1.11835900    1.17801000
 H                 -6.32474300   -0.63249100    2.16430500
 C                  1.01666900    1.95725100    1.12042900
 C                  0.82759500    3.32449900    0.96653000
 C                  0.05076400    3.81109900   -0.09754400
 C                 -0.50132400    2.85047900   -0.96123700
 C                 -0.26446300    1.50052700   -0.73695300
 N                  0.48239400    1.04586700    0.28686300
 H                  1.60533500    1.56462400    1.94174300
 H                  1.26937700    4.00074500    1.69068500
 H                 -1.09145400    3.14505500   -1.82255300
 H                 -0.67997700    0.75025700   -1.40082200
 C                 -0.17490100    5.26302900   -0.29844500
 C                 -1.39699000    5.73758700   -0.80754100
 C                  0.82933800    6.19564900    0.01705800
 C                 -1.60856100    7.10368100   -0.99203100
 H                 -2.19493300    5.03703000   -1.03668000
 C                  0.61815700    7.56080200   -0.17445300
 H                  1.78928500    5.84935700    0.38892800
 C                 -0.60165500    8.02006100   -0.67784800
 H                 -2.56308800    7.45246800   -1.37695900
 H                  1.41019500    8.26531600    0.06462900
 H                 -0.76629900    9.08412400   -0.82468000
 Ni                 0.85222700   -0.99694100    0.57193800
 C                 -2.46466400   -1.26437800    0.58911500
 N                 -1.30872900   -1.27198100    0.53553600
 C                  1.05097400   -1.13854700    2.58251500
 C                  2.28576700   -0.84813900    3.20967500
 C                  0.01967600   -1.55070800    3.45526200
 C                  2.47758800   -0.95153300    4.59358700
 H                  3.13016900   -0.52945700    2.60051900
 C                  0.19323900   -1.66191800    4.84112600
 H                 -0.96104800   -1.79669400    3.04943300
 C                  1.42814800   -1.36052000    5.42036900
 H                  3.44896700   -0.71415200    5.02549800
 H                 -0.63686700   -1.98461700    5.46843400
 H                  1.57046900   -1.44388900    6.49572900
 H                 -3.88784800    0.09880200    2.38361100
 H                 -6.64127900   -1.19570000   -2.29671600
 H                 -4.26238300   -2.09163500    1.24116000
 C                 -0.07605400   -3.82369100   -2.40576300
 C                  0.12597300   -2.29665600   -2.27874000
 C                  1.07340400   -1.97584700   -1.16585000
 C                  1.56834500   -2.87719400   -0.25580300
 C                  0.96994500   -4.27344600   -0.14275800
 C                 -0.27409600   -4.46490400   -1.02506800
 H                  0.80522600   -4.26569800   -2.89001200
 H                  0.52308100   -1.88321700   -3.21131800
 H                  2.53167300   -2.72579200    0.22154300
 H                  1.75275900   -4.98386700   -0.45113000
 H                 -1.14798400   -4.01294200   -0.53717900
 O                  2.54637900   -1.05084000   -2.13737500
 S                  3.47431700   -0.22780100   -1.26252800
 O                  3.77741800    1.10522100   -1.79154200
 O                  3.11179100   -0.32838000    0.17671000
 C                  5.07211500   -1.17602000   -1.36390700
 F                  4.89088400   -2.43357600   -0.93719600
 F                  5.99490600   -0.58964600   -0.59312900
 F                  5.51674600   -1.20974200   -2.62474100
 H                  0.74462900   -4.50018500    0.90667700
 H                 -0.48542100   -5.53606700   -1.12676400
 H                 -0.93676500   -4.02204500   -3.05573800
 H                 -0.83343400   -1.79420600   -2.10332000

78    
TS13a-22  SCF Done:  E(UM06) =  -2593.35288496
 O                  3.77871400   -1.62167100    0.94557700
 C                  3.54378300   -2.75459700    0.57931400
 C                  2.74575600   -3.08776000   -0.69329200
 O                  3.96450500   -3.86728600    1.17600500
 C                  4.81158400   -3.69543600    2.35316400
 H                  4.25470500   -3.11295500    3.09229800
 C                  5.16640900   -5.07592000    2.86218200
 H                  5.80409500   -4.97946000    3.74783400
 H                  4.26834200   -5.63539700    3.14481400
 H                  5.71361600   -5.64755000    2.10498700
 C                  3.62162300   -2.81653500   -1.96126900
 H                  3.89653600   -1.75717100   -1.97617000
 C                  4.84931300   -3.68465000   -1.99382600
 C                  6.09741700   -3.21328800   -1.98164000
 H                  6.30646000   -2.14563900   -1.94150800
 H                  6.95692700   -3.87826300   -2.02121000
 H                  4.67592800   -4.76045800   -2.03395400
 C                  1.47176900    1.28651600    0.26404100
 C                  2.35797600    2.35191900    0.35538700
 C                  1.99705700    3.61260500   -0.14783800
 C                  0.71922000    3.71229200   -0.72208800
 C                 -0.10770500    2.59784600   -0.77477500
 N                  0.25112600    1.38956600   -0.29644000
 H                  1.74467600    0.31300200    0.65468300
 H                  3.31622400    2.19585500    0.83937100
 H                  0.36927300    4.64510600   -1.15102400
 H                 -1.09736600    2.66567300   -1.21173300
 C                  2.91650000    4.77398100   -0.07943700
 C                  2.41797600    6.07947000    0.08046400
 C                  4.30797500    4.59362600   -0.17647900
 C                  3.28537000    7.16957100    0.14429400
 H                  1.34857800    6.24088200    0.18158300
 C                  5.17329500    5.68565700   -0.11861700
 H                  4.71359100    3.59670700   -0.32282000
 C                  4.66567500    6.97734200    0.04328400
 H                  2.88201400    8.16967000    0.27836700
 H                  6.24486500    5.52706000   -0.20537100
 H                  5.34065400    7.82766300    0.09043600
 Ni                -1.08328500   -0.24267000   -0.41114600
 C                  1.53446100   -2.26747500   -0.72498000
 N                  0.58726100   -1.60281500   -0.75046800
 C                 -1.28461700   -0.74906600    1.50553900
 C                 -1.37469600   -2.08410200    1.94836800
 C                 -1.28605500    0.23753700    2.51283200
 C                 -1.45819800   -2.42024900    3.30594600
 H                 -1.38135200   -2.89509400    1.22061800
 C                 -1.36565900   -0.08182900    3.87404600
 H                 -1.23083800    1.28973000    2.23574500
 C                 -1.45284600   -1.41689900    4.27822100
 H                 -1.52967000   -3.46561400    3.60324900
 H                 -1.36181700    0.71282300    4.61879800
 H                 -1.51709300   -1.67085700    5.33409700
 H                  2.99141600   -3.01442300   -2.83713100
 H                  5.69609200   -3.12482100    2.05576800
 H                  2.44467000   -4.13994700   -0.67177700
 C                 -2.41122200   -3.06252300   -3.18538500
 C                 -2.49950100   -2.68243300   -1.69320200
 C                 -2.36093300   -1.19956200   -1.51300000
 C                 -1.89299900   -0.33272700   -2.47646700
 C                 -1.32342900   -0.85158900   -3.79110400
 C                 -1.20009800   -2.38398100   -3.83866300
 H                 -3.33146300   -2.74834400   -3.69633200
 H                 -3.44945200   -3.01130900   -1.26156800
 H                 -2.14989700    0.72157100   -2.45515000
 H                 -1.99710700   -0.51703400   -4.59590100
 H                 -0.28847000   -2.70049600   -3.31464800
 O                 -4.08678300   -0.72154500   -0.89935600
 S                 -4.26856800    0.73743800   -0.48138400
 O                 -2.96808300    1.38883500   -0.19026300
 O                 -5.21474700    1.48342100   -1.31748300
 C                 -5.12767500    0.56151400    1.16393800
 F                 -6.35095400    0.05186800    0.97626600
 F                 -5.24269200    1.77033700    1.72769300
 F                 -4.44951000   -0.23856300    1.98604100
 H                 -0.35137900   -0.38367400   -3.99651500
 H                 -1.09406400   -2.70710200   -4.88138600
 H                 -2.34410800   -4.15321500   -3.27977900
 H                 -1.70981400   -3.19074600   -1.12569100

78    
TS13a-23  SCF Done:  E(UM06) =  -2593.34802814   
 O                  0.06995600    4.38663700   -0.68867300
 C                  1.19340500    4.34600700   -0.23319100
 C                  2.10884500    3.11556600   -0.34241900
 O                  1.82132000    5.34720400    0.38066900
 C                  1.09842800    6.61225300    0.46498900
 H                  0.16039300    6.43527400    0.99868300
 C                  1.99044100    7.59826300    1.18818900
 H                  1.47378600    8.56138800    1.26510900
 H                  2.22344400    7.25155900    2.20060300
 H                  2.92880900    7.75361800    0.64523700
 C                  2.64545200    2.97383400   -1.80677000
 H                  1.79126900    2.86075400   -2.48188700
 C                  3.48674100    4.15434300   -2.20772700
 C                  3.18125100    4.98558900   -3.20568200
 H                  2.27872200    4.85832800   -3.80111700
 H                  3.82870700    5.81784100   -3.47165900
 H                  4.39920900    4.31049000   -1.63152100
 C                 -2.07834300    0.12583300   -0.87699900
 C                 -3.35344100    0.30541400   -1.39701100
 C                 -4.46557200   -0.23720700   -0.73145100
 C                 -4.20333900   -0.94420400    0.45430600
 C                 -2.89842800   -1.07181100    0.91190300
 N                 -1.84083300   -0.55068400    0.26214900
 H                 -1.21101000    0.53943600   -1.38026100
 H                 -3.47279000    0.88435200   -2.30650300
 H                 -5.00517700   -1.41180800    1.01574900
 H                 -2.67952800   -1.60789700    1.82928400
 C                 -5.84343000   -0.07220000   -1.25363200
 C                 -6.93580500    0.04377300   -0.37545200
 C                 -6.08617600   -0.02816900   -2.63824900
 C                 -8.23075500    0.20192500   -0.86810800
 H                 -6.76883200    0.03790700    0.69771300
 C                 -7.38262800    0.12356400   -3.12884900
 H                 -5.25984600   -0.13775200   -3.33469400
 C                 -8.45932200    0.24061700   -2.24598600
 H                 -9.06097900    0.30070500   -0.17399700
 H                 -7.55202700    0.14507100   -4.20198600
 H                 -9.46904300    0.36122300   -2.62896500
 Ni                 0.08013700   -0.82531300    1.02823100
 C                  1.36048200    1.92040000    0.04384400
 N                  0.78319700    0.96081100    0.33103100
 C                 -0.22761400   -0.31996500    2.95087700
 C                 -0.91596800    0.86876500    3.28047200
 C                  0.21574500   -1.08969900    4.04887500
 C                 -1.15251400    1.26449100    4.60188200
 H                 -1.28646300    1.51178000    2.48109200
 C                 -0.00978300   -0.70837200    5.37876100
 H                  0.75865300   -2.01852700    3.87429700
 C                 -0.69865200    0.47292600    5.66139600
 H                 -1.68957600    2.18962500    4.80591800
 H                  0.35252700   -1.33497200    6.19230900
 H                 -0.87817300    0.77416100    6.69115300
 H                  3.23596100    2.05062200   -1.84881800
 H                  0.86235300    6.93808400   -0.55219600
 H                  2.95122200    3.22003900    0.34908400
 C                 -0.16866700   -4.52942900   -0.92946200
 C                 -0.13397700   -3.02447900   -1.28095900
 C                  0.62602500   -2.26859400   -0.23895300
 C                  1.03916400   -2.76184600    0.96613200
 C                  0.57198500   -4.12402700    1.46057900
 C                 -0.50820000   -4.73502700    0.55386300
 H                  0.81390900   -4.97014300   -1.14435200
 H                  0.33807500   -2.86484100   -2.25513600
 H                  1.89985200   -2.31597600    1.46755700
 H                  1.45741500   -4.77803700    1.47730900
 H                 -1.48052300   -4.26972800    0.76966500
 O                  3.79330700   -1.28642000    0.49939900
 S                  3.57342300   -1.39401000   -0.95339600
 O                  2.11091000   -1.48546600   -1.35884700
 O                  4.33048500   -0.48136000   -1.82454600
 C                  4.20134900   -3.08922300   -1.39253200
 F                  5.50126700   -3.19668000   -1.08783700
 F                  4.04726400   -3.32397400   -2.70216800
 F                  3.52692600   -4.03262300   -0.71254000
 H                  0.22077000   -4.05234200    2.49695700
 H                 -0.61042800   -5.80290500    0.78009600
 H                 -0.90130300   -5.03375300   -1.57060300
 H                 -1.15168200   -2.62265400   -1.35946100

78    
TS8a-1  SCF Done:  E(UM06) =  -2593.37123101
 O                  2.29742400    4.38005200   -2.03638700
 C                  1.78204800    4.40830100   -0.94048600
 C                  0.31933200    4.05009400   -0.64558900
 O                  2.40351100    4.74768200    0.19575400
 H                 -0.11781700    4.87331900   -0.06695600
 C                  3.81122500    5.11308900    0.08200500
 H                  4.35133200    4.27501400   -0.36750300
 H                  3.88782200    5.97178900   -0.59126500
 C                  4.31252000    5.43450800    1.47382300
 H                  5.36951500    5.71755600    1.41922000
 H                  3.75545100    6.26964200    1.91183000
 H                  4.22392100    4.56699600    2.13703700
 C                  0.18143600    2.74947800    0.22336000
 H                 -0.88710900    2.62698100    0.42551500
 C                  0.76017900    1.51537800   -0.42822200
 C                  2.11939100    1.15433800   -0.22827300
 H                  2.76842400    1.86470600    0.26810200
 H                  2.59808700    0.56619400   -1.00531400
 H                  0.27663100    1.18541200   -1.34298200
 C                 -2.18463000    0.35173700    1.49041600
 C                 -3.55676200    0.54970800    1.48712200
 C                 -4.29865300    0.30784200    0.31738600
 C                 -3.57558700   -0.12852900   -0.80515300
 C                 -2.20016500   -0.30067300   -0.72821900
 N                 -1.50720300   -0.06518100    0.40186400
 H                 -1.60295700    0.51365900    2.39239900
 H                 -4.04249500    0.86301100    2.40471600
 H                 -4.07152100   -0.31540400   -1.75148500
 H                 -1.61846600   -0.63170000   -1.58026000
 C                 -5.76704900    0.50139500    0.27248700
 C                 -6.57326900   -0.32104100   -0.53466600
 C                 -6.38404400    1.50997800    1.03446100
 C                 -7.95532900   -0.14120700   -0.57562500
 H                 -6.12046500   -1.12146700   -1.11225600
 C                 -7.76549200    1.69246000    0.98634600
 H                 -5.77862000    2.17200400    1.64699600
 C                 -8.55611000    0.86690400    0.18267700
 H                 -8.56349900   -0.79275500   -1.19709700
 H                 -8.22386300    2.48386100    1.57311600
 H                 -9.63286900    1.00846900    0.14769500
 Ni                 0.47837000   -0.34790800    0.55640800
 C                 -0.43902400    3.93652400   -1.89497900
 N                 -1.08123600    3.82931500   -2.85506400
 C                  0.21419600   -2.09011600    1.47717400
 C                  0.27744600   -2.14877100    2.87805800
 C                 -0.17469400   -3.25395000    0.79565000
 C                 -0.02961800   -3.32228400    3.57966100
 H                  0.58397700   -1.27173900    3.44792800
 C                 -0.47294700   -4.43431100    1.48867100
 H                 -0.24668000   -3.25002300   -0.28660500
 C                 -0.40224200   -4.47418400    2.88349300
 H                  0.02906100   -3.33510300    4.66652100
 H                 -0.76274900   -5.32417700    0.93283000
 H                 -0.63440400   -5.39092700    3.42035800
 H                  0.67889300    2.95806800    1.17565500
 C                  4.62973900   -1.12119600    1.90291900
 C                  3.42849200   -1.22094200    0.94351400
 C                  2.38351500   -0.17245500    1.25039600
 C                  2.35418900    0.49681600    2.42401900
 C                  3.29684000    0.22795700    3.57212800
 C                  4.14995100   -1.03071800    3.35671800
 H                  5.22857600   -0.23270400    1.65604000
 H                  3.75902500   -1.13097000   -0.09690800
 H                  1.64512700    1.31455700    2.56428300
 H                  3.94519500    1.11211900    3.69192000
 H                  3.54979000   -1.92072400    3.58895500
 H                  2.72514300    0.15856600    4.50832200
 H                  4.99932700   -1.02755400    4.05028600
 H                  5.28013000   -1.99316100    1.76347200
 H                  2.96837400   -2.21336200    1.02737000
 O                  2.72380200   -0.86989400   -2.64159700
 S                  1.39270500   -1.50862200   -2.65945400
 O                  0.57445300   -1.26826900   -1.41630000
 O                  0.60436700   -1.38459100   -3.89419700
 C                  1.77415400   -3.32354800   -2.53368100
 F                  2.50171100   -3.71358100   -3.58947100
 F                  0.64304000   -4.04770500   -2.51036600
 F                  2.47063500   -3.58927300   -1.41809800

78    
TS8a-2  SCF Done:  E(UM06) =  -2593.36298684
 O                 -4.25629700   -3.70538000   -1.53645200
 C                 -4.55559400   -2.89804500   -0.68313400
 C                 -4.02102300   -2.89979700    0.75607800
 O                 -5.38945300   -1.86714900   -0.85451600
 H                 -4.87955300   -2.81576900    1.43356600
 C                 -5.98575200   -1.72228900   -2.17805900
 H                 -5.17996300   -1.61943300   -2.91059600
 H                 -6.54163400   -2.63678900   -2.40413500
 C                 -6.88305700   -0.50361000   -2.14204500
 H                 -7.34874300   -0.37014100   -3.12475800
 H                 -7.67820100   -0.62023700   -1.39804700
 H                 -6.31244800    0.40143200   -1.90686800
 C                 -3.08618800   -1.67702100    1.05527200
 H                 -2.83575900   -1.71364300    2.11569900
 C                 -1.83853100   -1.68362200    0.19826200
 C                 -1.85795000   -1.15230000   -1.09294500
 H                 -2.75077200   -0.66013700   -1.45409500
 H                 -1.18966700   -1.52215000   -1.86252800
 H                 -1.09439800   -2.43746000    0.43865600
 C                  1.55687100   -1.65155100   -0.85077800
 C                  2.84236400   -2.11808300   -1.08763500
 C                  3.95120400   -1.38068100   -0.64015200
 C                  3.66879600   -0.18436400    0.03855800
 C                  2.35388600    0.21205700    0.24451800
 N                  1.29942600   -0.50325000   -0.19543300
 H                  0.70468600   -2.22921400   -1.18905200
 H                  2.96815800   -3.06668200   -1.59823700
 H                  4.46640600    0.45485400    0.40123600
 H                  2.13302100    1.12564600    0.78547000
 C                  5.34017700   -1.84555300   -0.86394100
 C                  6.35120000   -1.56068700    0.07153900
 C                  5.67510500   -2.58458700   -2.01273500
 C                  7.65648900   -2.00520100   -0.13543500
 H                  6.11045900   -1.01205200    0.97754800
 C                  6.98243300   -3.02245400   -2.22068000
 H                  4.91574000   -2.79575200   -2.76008900
 C                  7.97729000   -2.73627000   -1.28217800
 H                  8.42219500   -1.78505600    0.60337400
 H                  7.22473800   -3.58356100   -3.11916400
 H                  8.99525200   -3.08060200   -1.44316100
 Ni                -0.61724000    0.14130300    0.25053700
 C                 -3.34699400   -4.17033500    1.04261700
 N                 -2.79405500   -5.15620200    1.30312000
 C                 -0.46498800   -0.52674200    2.16150600
 C                 -1.17491900    0.17222900    3.15155000
 C                  0.35978400   -1.58297700    2.57150600
 C                 -1.04134600   -0.15532000    4.50669000
 H                 -1.82692900    0.99803400    2.87985000
 C                  0.50094100   -1.91237100    3.92566500
 H                  0.90986200   -2.16893600    1.83908700
 C                 -0.19952400   -1.19830300    4.89978500
 H                 -1.59350200    0.41272100    5.25266600
 H                  1.15558400   -2.73246500    4.21372200
 H                 -0.09317000   -1.45265800    5.95149700
 H                 -3.67621800   -0.77300800    0.87999700
 C                 -0.19336000    1.92830900   -3.80250800
 C                  0.17147200    1.06141500   -2.57690700
 C                 -0.97677200    0.96071600   -1.60282200
 C                 -2.06890700    1.72764000   -1.68023200
 C                 -2.22634600    2.87835700   -2.65708200
 C                 -0.91508600    3.21360600   -3.38033000
 H                 -0.84690800    1.35003500   -4.47119500
 H                  0.47316900    0.06245900   -2.91881300
 H                 -2.90503000    1.57573800   -0.99533900
 H                 -3.00771900    2.61456500   -3.38868800
 H                 -0.26829400    3.79282200   -2.70885500
 H                 -2.60642800    3.75815500   -2.12066400
 H                 -1.11741200    3.84686500   -4.25310800
 H                  0.71825800    2.15857300   -4.36828500
 H                  1.05038700    1.47973500   -2.07152600
 O                  1.54287300    2.74394400    2.14182800
 S                  0.22913400    3.17256000    1.62896300
 O                 -0.56832300    2.08233700    0.95583900
 O                 -0.59768900    4.02295900    2.49548500
 C                  0.64867900    4.25645900    0.17585600
 F                  1.29221100    5.35770400    0.58646800
 F                 -0.45943000    4.63085500   -0.48130400
 F                  1.44863700    3.60004000   -0.68446500

78   
TS8a-3  SCF Done:  E(UM06) =  -2593.35229568 
 O                 -4.33843800   -1.12634500   -3.37331100
 C                 -4.60076400   -1.31837800   -2.20529000
 C                 -3.83550600   -2.26942600   -1.27543600
 O                 -5.58938300   -0.72257500   -1.52912200
 H                 -4.57385800   -2.84776400   -0.70769600
 C                 -6.41783000    0.21673800   -2.27630100
 H                 -5.77372400    1.00373400   -2.67944200
 H                 -6.87012400   -0.31965500   -3.11540200
 C                 -7.45861400    0.76425800   -1.32301100
 H                 -8.10005400    1.47306200   -1.85833200
 H                 -8.08982600   -0.03720300   -0.92489100
 H                 -6.98989500    1.29081800   -0.48449400
 C                 -2.95703700   -1.50094100   -0.22042000
 H                 -2.58638400   -2.24818300    0.48323900
 C                 -1.81814200   -0.71894100   -0.83032500
 C                 -2.04235500    0.57378500   -1.35588000
 H                 -3.07231200    0.89548200   -1.44123200
 H                 -1.40710200    0.91594100   -2.16703700
 H                 -0.95363500   -1.29095900   -1.15218400
 C                  1.41010700    0.11759900   -1.55718500
 C                  2.66454500    0.15761300   -2.15056800
 C                  3.78251100    0.56160500   -1.40308500
 C                  3.54205800    0.90107000   -0.06243900
 C                  2.25424000    0.83376300    0.45348400
 N                  1.18463800    0.45465000   -0.27273500
 H                  0.55652800   -0.20509600   -2.14131300
 H                  2.76458800   -0.15171800   -3.18530700
 H                  4.34534000    1.24030400    0.58271600
 H                  2.05849500    1.10215400    1.48417500
 C                  5.13854500    0.62688300   -1.99815600
 C                  6.27955900    0.36255300   -1.21961700
 C                  5.31153500    0.95603600   -3.35461400
 C                  7.55403200    0.42250400   -1.78222700
 H                  6.16845200    0.08293900   -0.17603300
 C                  6.58729200    1.02160600   -3.91368500
 H                  4.44601000    1.18632200   -3.96925600
 C                  7.71287300    0.75365000   -3.13037800
 H                  8.42322100    0.20393400   -1.16778700
 H                  6.70194600    1.28670600   -4.96127400
 H                  8.70658500    0.80209100   -3.56737500
 Ni                -0.74087700    0.39639900    0.73566100
 C                 -3.04337100   -3.21198400   -2.07104600
 N                 -2.41449500   -3.97001800   -2.68350500
 C                 -0.21606800    1.26327800    2.49174100
 C                 -0.25320200    2.64560300    2.74843600
 C                  0.19529000    0.44225400    3.56277500
 C                  0.09547200    3.18725200    3.99160800
 H                 -0.56291900    3.33363500    1.96693600
 C                  0.53730700    0.97037300    4.81444700
 H                  0.26876100   -0.62817200    3.41071500
 C                  0.49001600    2.34800700    5.03592200
 H                  0.05640600    4.26473900    4.14270800
 H                  0.84477500    0.29948000    5.61478300
 H                  0.75911000    2.76152500    6.00523800
 H                 -3.64042100   -0.84282900    0.32682300
 C                 -1.17443700    4.36396400   -1.25317900
 C                 -0.52370800    3.02176300   -0.85891300
 C                 -1.52235300    2.10785800   -0.17320600
 C                 -2.64053400    2.59425300    0.40712900
 C                 -3.02253700    4.05280400    0.44192800
 C                 -1.91368600    4.98565200   -0.06387200
 H                 -1.87711400    4.19909000   -2.08238900
 H                 -0.10363700    2.54319400   -1.74886200
 H                 -3.36598700    1.90857600    0.84525800
 H                 -3.92837700    4.16701800   -0.17704900
 H                 -1.19325100    5.17372700    0.74331600
 H                 -3.33327000    4.32270100    1.46085000
 H                 -2.34079700    5.95836600   -0.33524900
 H                 -0.39788900    5.04477100   -1.62279000
 H                  0.32623700    3.20719100   -0.18976200
 O                  0.68114800   -2.94332900   -0.32145700
 S                  0.22319700   -2.84463000    1.07408500
 O                 -0.32697200   -1.48923600    1.45828300
 O                 -0.59825500   -3.94334200    1.60397200
 C                  1.77699100   -2.91197500    2.09645700
 F                  2.38656800   -4.09147500    1.92006300
 F                  1.48951100   -2.77164500    3.40093300
 F                  2.62818200   -1.93702200    1.74575200

78    
TS8a-4    SCF Done:  E(UM06) =  -2593.35107898
 O                  6.36861200    0.51208600    0.35767700
 C                  5.72103300    0.43122000   -0.66307200
 C                  4.87436800   -0.78101500   -1.07760400
 O                  5.62796300    1.38715000   -1.59496800
 H                  5.14974000   -1.04647400   -2.10555900
 C                  6.38160700    2.61154000   -1.35008100
 H                  6.07149700    3.02283500   -0.38526100
 H                  7.44255200    2.35244900   -1.28785900
 C                  6.09403600    3.56016800   -2.49434900
 H                  6.65844100    4.48713900   -2.34423000
 H                  6.39589900    3.12564800   -3.45322800
 H                  5.02876300    3.81118300   -2.54280100
 C                  3.33827600   -0.45796100   -1.09045600
 H                  2.83007300   -1.33454200   -1.49984300
 C                  2.80156400   -0.11084500    0.27215500
 C                  2.73843000    1.19716900    0.74155500
 H                  3.19655200    1.99263100    0.16511800
 H                  2.64141000    1.37282100    1.80607100
 H                  2.67666200   -0.92627700    0.98149400
 C                 -2.12080800    0.63919800   -0.99446600
 C                 -3.47383100    0.78271800   -1.27053800
 C                 -4.40698700    0.77462800   -0.21910100
 C                 -3.89010200    0.61662700    1.07664300
 C                 -2.52027400    0.47730600    1.26637000
 N                 -1.63836400    0.48995100    0.25213900
 H                 -1.39035100    0.64851300   -1.79726100
 H                 -3.79220700    0.91768600   -2.29862400
 H                 -4.54655500    0.57456100    1.93923900
 H                 -2.10396400    0.33793200    2.25755700
 C                 -5.86134100    0.92207800   -0.46702100
 C                 -6.68675700    1.57636000    0.46494000
 C                 -6.44545700    0.40868800   -1.63887100
 C                 -8.05433100    1.71467100    0.23007800
 H                 -6.25355300    2.00058200    1.36617200
 C                 -7.81434600    0.54252200   -1.86877100
 H                 -5.83060700   -0.12079700   -2.36117100
 C                 -8.62345000    1.19698700   -0.93630400
 H                 -8.67473500    2.23129600    0.95743500
 H                 -8.24998100    0.12920900   -2.77441000
 H                 -9.68977200    1.30221200   -1.11708300
 Ni                 0.45399600    0.17375900    0.53362200
 C                  5.18466700   -1.93056200   -0.22167600
 N                  5.40650600   -2.85826600    0.43805600
 C                  0.40267200   -0.26768200    2.50242700
 C                 -0.13105400   -1.53400600    2.82522200
 C                  0.85086400    0.51067100    3.58617600
 C                 -0.20106000   -2.00061600    4.14334800
 H                 -0.49930500   -2.17507100    2.02682400
 C                  0.78545700    0.05790100    4.91119100
 H                  1.26108700    1.50487500    3.41470900
 C                  0.25936300   -1.20384600    5.19538900
 H                 -0.61427000   -2.98694600    4.34733600
 H                  1.14565300    0.69284800    5.71897800
 H                  0.20816200   -1.56145000    6.22127700
 H                  3.20309200    0.37208000   -1.78973700
 C                  0.25899200    4.56627100    0.64111000
 C                  0.45729900    3.17899900    1.29355400
 C                  0.87359000    2.16833000    0.26403100
 C                  0.84757600    2.36260900   -1.06287200
 C                  0.21784400    3.58975100   -1.68956000
 C                 -0.53488000    4.45054900   -0.66563100
 H                  1.24091600    5.01370200    0.43467900
 H                  1.20988200    3.24671600    2.08816100
 H                  1.27978900    1.63348100   -1.74810800
 H                  1.02368600    4.17266700   -2.16369700
 H                 -1.51228500    3.99570600   -0.45471700
 H                 -0.44613800    3.28087600   -2.50790800
 H                 -0.73005800    5.44316600   -1.08810500
 H                 -0.25233900    5.22575200    1.35219100
 H                 -0.46966700    2.84905400    1.78011600
 O                  0.93208700   -3.89126500    0.14073300
 S                  0.45568600   -2.97764200   -0.90789200
 O                  0.04946300   -1.61320800   -0.40689000
 O                  1.22031100   -2.93505300   -2.16814100
 C                 -1.21592300   -3.62934200   -1.39189000
 F                 -1.09976800   -4.84646300   -1.94058100
 F                 -1.79973600   -2.81488600   -2.28466900
 F                 -2.01356700   -3.72032400   -0.31731900

78    
TS8a-5  SCF Done:  E(UM06) =  -2593.36290764
 O                 -2.53724700    5.06596600    0.86408600
 C                 -2.28112600    4.66086300   -0.24917900
 C                 -0.90296800    4.16691800   -0.70859900
 O                 -3.15745600    4.55275100   -1.25305000
 H                 -0.68415500    4.61608600   -1.68438300
 C                 -4.52837100    4.96347800   -0.96788300
 H                 -4.90412700    4.35924400   -0.13709300
 H                 -4.51229900    6.01045600   -0.65206000
 C                 -5.33680800    4.76163900   -2.23154000
 H                 -6.37370100    5.06383800   -2.04742900
 H                 -4.94295400    5.36848300   -3.05374300
 H                 -5.33546000    3.71031700   -2.53909700
 C                 -0.87604600    2.60701300   -0.89359300
 H                  0.11399800    2.35838400   -1.28739200
 C                 -1.16896200    1.85449000    0.38081200
 C                 -2.46388700    1.43160900    0.71643600
 H                 -3.29960500    1.74028300    0.09987500
 H                 -2.70363600    1.27291900    1.76284300
 H                 -0.45309200    1.97587400    1.19126300
 C                  1.87876500    0.03500700   -0.98919400
 C                  3.21236500    0.36065800   -1.19247500
 C                  3.98072200    0.87973200   -0.13718300
 C                  3.32249800    1.04202300    1.09363900
 C                  1.98465000    0.69611900    1.21847400
 N                  1.26008300    0.19770200    0.19804900
 H                  1.28430900   -0.39443400   -1.78590800
 H                  3.65017900    0.17965200   -2.16799000
 H                  3.83714700    1.45556300    1.95402400
 H                  1.46730700    0.81413100    2.16382700
 C                  5.40912100    1.23323900   -0.31250000
 C                  6.31975600    1.08626300    0.74919100
 C                  5.88375700    1.72055400   -1.54368000
 C                  7.66496800    1.41308500    0.58227000
 H                  5.97995800    0.68922000    1.70123100
 C                  7.22794200    2.05358600   -1.70598800
 H                  5.19445100    1.86444700   -2.37077200
 C                  8.12364800    1.89930400   -0.64470700
 H                  8.35626600    1.28250600    1.41036000
 H                  7.57459200    2.43826000   -2.66128900
 H                  9.17167100    2.15608300   -0.77301200
 Ni                -0.70881600   -0.29722700    0.38707300
 C                  0.13344800    4.60279700    0.23171900
 N                  0.98454300    4.91158500    0.95710700
 C                 -0.61668600   -0.98470500    2.24902900
 C                 -0.27321900   -2.32447400    2.49769200
 C                 -0.78612800   -0.14171200    3.36051200
 C                 -0.10845900   -2.80252200    3.80362400
 H                 -0.13120500   -3.00962500    1.66728200
 C                 -0.62104200   -0.61328100    4.67076900
 H                 -1.04415400    0.90836600    3.22715900
 C                 -0.28275900   -1.94879300    4.89652400
 H                  0.15629500   -3.84592000    3.96493600
 H                 -0.75688100    0.06631900    5.51003100
 H                 -0.15589600   -2.32019100    5.91066900
 H                 -1.61362700    2.36748900   -1.66540600
 C                 -4.93145400   -1.65051400    0.56536300
 C                 -3.56577900   -1.32232900    1.19985900
 C                 -2.69291500   -0.56523400    0.22948000
 C                 -2.92354000   -0.56324200   -1.10044200
 C                 -3.99287600   -1.38899100   -1.77306600
 C                 -4.73801100   -2.31799800   -0.80207700
 H                 -5.51896400   -0.72757200    0.45183200
 H                 -3.69922100   -0.75196100    2.12595400
 H                 -2.33193400    0.07702000   -1.75701000
 H                 -4.69278400   -0.68638200   -2.25502600
 H                 -4.15432600   -3.23606900   -0.66873500
 H                 -3.53539100   -1.96118900   -2.59068800
 H                 -5.70380200   -2.60526500   -1.23511700
 H                 -5.49506000   -2.30743400    1.23920300
 H                 -3.05758600   -2.25082100    1.48564200
 O                 -1.00125900   -3.16753100   -2.80029600
 S                 -0.66588800   -3.31848300   -1.37199800
 O                 -0.10201700   -2.07088200   -0.74653100
 O                 -1.63313200   -4.04460500   -0.52919100
 C                  0.84476100   -4.40265200   -1.36382100
 F                  0.56770300   -5.59655900   -1.90998800
 F                  1.27846300   -4.60498000   -0.10840700
 F                  1.84039300   -3.83870400   -2.06639300

55    
IN3a-1-D3    SCF Done:  E(UM06) =  -1398.08303850 
 O                  0.69299600   -2.71982500    0.93356300
 C                 -0.48022900   -3.02205700    0.98158200
 C                 -1.57433400   -2.22071900    1.69867800
 O                 -1.00992400   -4.12078700    0.43316800
 H                 -1.85554700   -2.80732600    2.58446800
 C                 -0.09404100   -4.98692100   -0.29683300
 H                  0.41585400   -4.38784700   -1.05770600
 H                  0.65804300   -5.36410600    0.40322900
 C                 -0.92089200   -6.09893800   -0.90564300
 H                 -0.26563000   -6.77470700   -1.46629300
 H                 -1.43211000   -6.67787400   -0.12917400
 H                 -1.67184200   -5.69464700   -1.59306800
 C                 -2.85655700   -2.02860600    0.83718500
 H                 -3.52396000   -1.34120400    1.36652200
 C                 -2.63204400   -1.54433700   -0.57809000
 C                 -3.55122500   -0.71030800   -1.22408100
 H                 -4.43022100   -0.34299500   -0.69752100
 H                 -3.63139400   -0.70826900   -2.31317700
 H                 -1.98095900   -2.17472700   -1.18978600
 C                  0.94494300   -0.34840300   -1.14743100
 C                  2.32510400   -0.25810900   -1.03598300
 C                  2.89810200    0.82107600   -0.34398900
 C                  2.01258300    1.76966100    0.19518800
 C                  0.64424000    1.60972800    0.03412100
 N                  0.10460700    0.56564500   -0.62466100
 H                  0.47944000   -1.18684800   -1.65458700
 H                  2.94267000   -1.04530600   -1.45480200
 H                  2.38403400    2.64204500    0.72216100
 H                 -0.06098400    2.32998900    0.43246000
 C                  4.36506100    0.95370800   -0.18694000
 C                  4.91292700    1.48174900    0.99556800
 C                  5.23714600    0.55537700   -1.21543300
 C                  6.29401700    1.60558000    1.14479500
 H                  4.25642300    1.77133300    1.81106800
 C                  6.61772200    0.68635700   -1.06671800
 H                  4.83202900    0.16628700   -2.14534300
 C                  7.15109300    1.21045700    0.11399000
 H                  6.70078200    2.00604300    2.06944600
 H                  7.27672400    0.38410000   -1.87620700
 H                  8.22693000    1.31019600    0.23015400
 Ni                -1.90464700    0.36456800   -0.80854200
 C                 -1.03165100   -0.95162200    2.19333600
 N                 -0.64996100    0.05639500    2.62212200
 C                 -2.76040600    2.07429500   -0.31273700
 C                 -3.44949900    2.86668500   -1.25940400
 C                 -2.67893500    2.61610600    0.99064000
 C                 -4.00126500    4.11429700   -0.94303900
 H                 -3.56347100    2.49735200   -2.27985500
 C                 -3.23489500    3.85715400    1.32802500
 H                 -2.16226100    2.05263700    1.76775300
 C                 -3.89732900    4.61584100    0.35844000
 H                 -4.51849500    4.69240000   -1.70770600
 H                 -3.14930600    4.23331700    2.34672000
 H                 -4.32917300    5.58131100    0.61335200
 H                 -3.35237800   -3.00676300    0.80963200

55    
IN3a-2-D3  SCF Done:  E(UM06) =  -1398.07646304
 O                  2.09425600   -1.26018700   -1.18211100
 C                  1.28847500   -2.09118500   -0.79824000
 C                  1.61241700   -3.05889700    0.36368600
 O                  0.11524700   -2.19311000   -1.42049500
 H                  0.71310800   -3.21409600    0.97016100
 C                 -0.98507900   -3.00788100   -0.91626300
 H                 -0.66340900   -4.05057700   -0.83566400
 H                 -1.26759300   -2.63562700    0.07392100
 C                 -2.12225000   -2.85983300   -1.90455200
 H                 -2.98505400   -3.43579600   -1.55285800
 H                 -2.41699000   -1.81010400   -1.99706100
 H                 -1.83093000   -3.23420600   -2.89119600
 C                  2.72375800   -2.49202300    1.27732200
 H                  3.00796500   -3.28231600    1.98534300
 H                  3.60546100   -2.25489400    0.67471600
 C                  2.22490400   -1.26769100    2.01099700
 C                  3.04822800   -0.21384600    2.40027700
 H                  4.11382700   -0.22474400    2.16380900
 H                  2.76323100    0.45152800    3.21363600
 H                  1.26721900   -1.39693500    2.51612100
 C                 -0.74775600    0.45068400    1.70450300
 C                 -2.13060800    0.54031800    1.62036600
 C                 -2.74487400    0.70507400    0.36635300
 C                 -1.89253800    0.79385700   -0.74640200
 C                 -0.51837900    0.69873000   -0.57506500
 N                  0.05862300    0.51243700    0.62792700
 H                 -0.25300000    0.31741200    2.66112600
 H                 -2.72312700    0.45455000    2.52500500
 H                 -2.28964000    0.95527000   -1.74258900
 H                  0.16084400    0.76645600   -1.41678300
 C                 -4.21732100    0.77360200    0.22107500
 C                 -4.84822600    0.22459100   -0.90976100
 C                 -5.01280200    1.38199500    1.20807100
 C                 -6.23470700    0.28012900   -1.04742200
 H                 -4.25264800   -0.26811600   -1.67311200
 C                 -6.39888400    1.44215100    1.06530700
 H                 -4.54293900    1.83411200    2.07682500
 C                 -7.01489600    0.89024900   -0.06131900
 H                 -6.70603000   -0.15786000   -1.92311200
 H                 -6.99747100    1.92650900    1.83201000
 H                 -8.09499600    0.93606800   -0.17070300
 Ni                 2.10917400    0.36873400    0.68058600
 C                  1.97728300   -4.35974300   -0.20873300
 N                  2.27320800   -5.38458300   -0.66633600
 C                  4.36316900    3.37376800   -1.43818400
 C                  3.95514600    2.19058900   -0.80951000
 C                  2.69674000    2.04993300   -0.17738500
 C                  1.87407800    3.19959000   -0.21834000
 C                  2.26354700    4.39340700   -0.83729100
 C                  3.51543900    4.48567100   -1.45364700
 H                  5.34056500    3.42945800   -1.91579100
 H                  4.64243500    1.34286900   -0.81887100
 H                  0.88716300    3.15845800    0.24457100
 H                  1.59204300    5.25124300   -0.84195200
 H                  3.82503600    5.40873900   -1.93929300

55   
IN4a-4-D3    SCF Done:  E(UM06) =  -1398.10742090
 O                  3.70120100   -1.93667400    1.33041400
 C                  4.36272600   -1.47330800    0.42331300
 C                  3.88500200   -1.25433800   -1.01203900
 O                  5.63326800   -1.06596800    0.54532800
 H                  4.54844600   -1.81371800   -1.68314900
 C                  6.22015300   -1.16982300    1.87186000
 H                  5.60300000   -0.59708400    2.57143700
 H                  6.20089500   -2.21978400    2.18102900
 C                  7.63097300   -0.62728600    1.78162400
 H                  8.10913300   -0.68746700    2.76565200
 H                  8.22887700   -1.20742100    1.07044200
 H                  7.62652400    0.42045500    1.46218900
 C                  3.82447800    0.25471700   -1.36526400
 C                  2.62260300    0.87125300   -0.63426000
 C                  2.28059500    2.27847300   -1.16643400
 H                  2.16058000    2.23125000   -2.25702900
 H                  3.10540300    2.98852300   -0.97481400
 H                  2.89034500    0.97535000    0.43385300
 C                 -1.50230900    0.16876800    0.53210900
 C                 -2.87111900    0.14703800    0.75617000
 C                 -3.67084300   -0.80837500    0.10737200
 C                 -3.01199500   -1.71192600   -0.74468300
 C                 -1.63749600   -1.62705000   -0.91503400
 N                 -0.88129300   -0.69892300   -0.29404500
 H                 -0.86808300    0.90441700    1.01542700
 H                 -3.30257700    0.86425500    1.44588900
 H                 -3.56642900   -2.46560100   -1.29342800
 H                 -1.10163200   -2.30988700   -1.56458000
 C                 -5.13756500   -0.85771800    0.30927800
 C                 -5.82259800   -2.08590500    0.31419500
 C                 -5.87402000    0.32537200    0.49848300
 C                 -7.20324600   -2.12846100    0.50663000
 H                 -5.26952700   -3.01287500    0.19274500
 C                 -7.25536500    0.28095100    0.68483200
 H                 -5.36686600    1.28565900    0.47269900
 C                 -7.92477700   -0.94588000    0.69136300
 H                 -7.71491900   -3.08702300    0.51807900
 H                 -7.80956000    1.20595200    0.81924500
 H                 -9.00073900   -0.98013800    0.83934300
 Ni                 1.05576400   -0.38943300   -0.64809300
 C                  2.48355700   -1.73529800   -1.15140000
 N                  1.54930800   -2.38601000   -1.49314300
 C                  1.00571200    2.82436200   -0.55864200
 C                  0.97201100    3.24356200    0.78119500
 C                 -0.18715000    2.87311100   -1.29623400
 C                 -0.21339000    3.69934900    1.36409900
 H                  1.88668200    3.21466800    1.36961400
 C                 -1.37500900    3.33254000   -0.72036900
 H                 -0.18195300    2.54323400   -2.33301800
 C                 -1.39282300    3.74819000    0.61348000
 H                 -0.21523100    4.02238400    2.40240500
 H                 -2.28616100    3.36124000   -1.31296500
 H                 -2.31479400    4.10623800    1.06449200
 H                  3.68033100    0.32858500   -2.45086400
 H                  4.79633800    0.71468400   -1.13355800

55    
IN4a-2-D3  SCF Done:  E(UM06) =  -1398.09240077
 O                 -1.80078200    0.67857500   -1.35001100
 C                 -2.01198100    1.58050000   -0.49235200
 C                 -3.45972100    1.86958800    0.00063100
 O                 -1.12335800    2.62188700   -0.46664400
 H                 -3.41867100    2.50747900    0.88880300
 C                 -1.02974400    3.42783400    0.72890400
 H                 -1.80293600    4.20561600    0.70848800
 H                 -1.19224800    2.78664200    1.60448300
 C                  0.36080600    4.03214600    0.75834700
 H                  0.46980600    4.67345000    1.64033300
 H                  1.11946300    3.24288600    0.80148300
 H                  0.53952000    4.63908200   -0.13582700
 C                 -4.11375700    0.52896000    0.38138500
 H                 -5.14044900    0.70451300    0.73896700
 H                 -4.18136400   -0.08668400   -0.52166500
 C                 -3.20038700   -0.14139700    1.41474800
 C                 -3.56117600   -1.62663800    1.65536200
 H                 -4.65210800   -1.78040600    1.70779900
 H                 -3.15163000   -1.93698000    2.62561800
 H                 -3.30645400    0.40172100    2.36879600
 C                  1.21222400    0.30333400   -0.80441200
 C                  2.58798900    0.28732200   -0.98672700
 C                  3.43354800   -0.08932100    0.07052200
 C                  2.81381500   -0.43860300    1.28314400
 C                  1.43083600   -0.39793400    1.38499100
 N                  0.63050100   -0.03411400    0.36323200
 H                  0.52727400    0.59274600   -1.59221900
 H                  2.99346700    0.54786500   -1.95852100
 H                  3.40169700   -0.71792400    2.15093400
 H                  0.92872900   -0.65677400    2.31285500
 C                  4.90662900   -0.11671900   -0.08408200
 C                  5.67921100   -1.08796900    0.57727500
 C                  5.56105900    0.82730600   -0.89557000
 C                  7.06538500   -1.11660200    0.42729100
 H                  5.19101200   -1.84029400    1.18999600
 C                  6.94796600    0.80079000   -1.03897400
 H                  4.98583700    1.60140200   -1.39531100
 C                  7.70483300   -0.17187600   -0.38003800
 H                  7.64536400   -1.88150300    0.93653500
 H                  7.43790800    1.54404800   -1.66207500
 H                  8.78509900   -0.19365000   -0.49514400
 Ni                -1.37091700   -0.01092300    0.62534000
 C                 -4.18443500    2.60636000   -1.04030700
 N                 -4.75012100    3.17751700   -1.87918300
 C                 -2.97043500   -2.50408900    0.57067300
 C                 -3.70502500   -2.88189100   -0.56027900
 C                 -1.60977800   -2.85894400    0.62723500
 C                 -3.09800100   -3.57341600   -1.61402400
 H                 -4.75996800   -2.62421900   -0.61956300
 C                 -0.99761700   -3.54657400   -0.42318100
 H                 -1.03085000   -2.60441000    1.51457100
 C                 -1.74103400   -3.90064400   -1.55359400
 H                 -3.68621200   -3.85257200   -2.48484500
 H                  0.05561600   -3.80841200   -0.35666400
 H                 -1.26904600   -4.43442900   -2.37427300

55   
IN5a-1-D3    SCF Done:  E(UM06) =  -1398.07588134
 O                 -2.79501900   -3.42828300    1.17073200
 C                 -3.39070000   -2.44911400    0.77514300
 C                 -3.11255500   -1.00349800    1.22242100
 O                 -4.36686900   -2.45149400   -0.13364700
 C                 -4.67033300   -3.73478600   -0.75575200
 H                 -3.74769200   -4.13091600   -1.18993000
 H                 -5.01197200   -4.42358000    0.02312900
 C                 -5.73241100   -3.48239600   -1.80412200
 H                 -5.98819300   -4.42716600   -2.29647700
 H                 -6.64112400   -3.07055600   -1.35192500
 H                 -5.36940400   -2.78316900   -2.56500700
 C                 -2.54446800   -0.19760100    0.04469600
 H                 -3.22340800   -0.18171800   -0.80291600
 H                 -1.13859800   -1.68646100   -1.89254400
 C                 -1.56337600    0.78418200    0.16769600
 C                 -1.39686700    1.89718900   -0.85096700
 H                 -1.73826300    1.54094700   -1.83002500
 H                 -0.33292400    2.14339300   -0.94651400
 H                 -1.11830800    0.97668500    1.14626600
 C                  2.05654600   -0.65941100   -1.52017300
 C                  3.42800600   -0.45715600   -1.45758600
 C                  4.07601200   -0.42341700   -0.21049800
 C                  3.27023000   -0.60540600    0.92682200
 C                  1.90404600   -0.79884900    0.78107500
 N                  1.29344700   -0.82421600   -0.42174500
 H                  1.53129100   -0.70335200   -2.46834200
 H                  3.98864700   -0.35090300   -2.38006300
 H                  3.69484400   -0.57223200    1.92425300
 H                  1.26019100   -0.92923900    1.64591600
 C                  5.53718100   -0.20614600   -0.09974300
 C                  6.28443400   -0.84591600    0.90534500
 C                  6.20460100    0.64708300   -0.99666900
 C                  7.65978500   -0.63933100    1.00793700
 H                  5.79255500   -1.52842000    1.59254200
 C                  7.57888400    0.85723600   -0.88798900
 H                  5.64169000    1.16854300   -1.76541200
 C                  8.31150600    0.21399200    0.11333800
 H                  8.22324600   -1.14976800    1.78426100
 H                  8.07644000    1.52853400   -1.58263500
 H                  9.38268700    0.37674500    0.19601600
 Ni                -0.71038700   -0.91971800   -0.54775200
 C                 -2.21566500   -1.00266100    2.38179700
 N                 -1.46805900   -0.96052000    3.26779000
 C                 -2.17687000    3.13490800   -0.44197300
 C                 -3.54619300    3.23920700   -0.72792600
 C                 -1.55903900    4.17035600    0.27201400
 C                 -4.27951100    4.35255700   -0.31343900
 H                 -4.03718300    2.44146100   -1.28119200
 C                 -2.28982900    5.28603400    0.68976100
 H                 -0.49715700    4.10237500    0.49958700
 C                 -3.65297500    5.38048300    0.39832300
 H                 -5.33889800    4.41982400   -0.54853100
 H                 -1.79335100    6.08167300    1.23974700
 H                 -4.22236200    6.24860100    0.72013000
 H                 -4.06717500   -0.55306400    1.53055000

55    
IN5a-2-D3    SCF Done:  E(UM06) =  -1398.06885207 
 O                  1.81828500   -2.01879500   -0.32680300
 C                  3.00045700   -2.01181100   -0.00994400
 C                  3.77057100   -0.67600600    0.14579500
 O                  3.61626100   -3.16452200    0.19389900
 C                  5.01742300   -3.25804100    0.60537700
 H                  5.64210900   -2.75036200   -0.13471700
 H                  5.13043200   -2.76702800    1.57709200
 C                  5.34728500   -4.73259100    0.68823800
 H                  6.39087600   -4.84893800    1.00019200
 H                  4.70643200   -5.23504800    1.41999500
 H                  5.21954200   -5.21504600   -0.28604000
 C                  2.81289100    0.50564300    0.30518100
 H                  3.23378200    1.46446100    0.01361200
 H                  1.30384300    0.19468000   -2.27043500
 C                  1.77137300    0.44356800    1.25180800
 C                  1.16125000    1.67212000    1.92024100
 H                  1.70191200    1.87540100    2.85709300
 H                  0.13009600    1.42839100    2.20653600
 H                  1.65033000   -0.47348300    1.83207400
 C                 -1.45984700   -0.70075000    0.70957700
 C                 -2.82212700   -0.89668500    0.89109500
 C                 -3.71527600   -0.60345800   -0.15359800
 C                 -3.15415600   -0.12039900   -1.34732500
 C                 -1.77844600    0.03855000   -1.45034800
 N                 -0.93105400   -0.24172800   -0.44158300
 H                 -0.75248900   -0.91877900    1.50193100
 H                 -3.17939400   -1.29429800    1.83503900
 H                 -3.78183400    0.14795200   -2.19041800
 H                 -1.31542300    0.40603300   -2.35964300
 C                 -5.17661300   -0.79630500   -0.00369700
 C                 -5.95745400   -1.22827300   -1.09054300
 C                 -5.81075600   -0.55120900    1.22719900
 C                 -7.33255600   -1.41228400   -0.94855400
 H                 -5.48248500   -1.44679200   -2.04260500
 C                 -7.18707700   -0.72962700    1.36513500
 H                 -5.22884900   -0.19399200    2.07203100
 C                 -7.95250800   -1.16198400    0.27867100
 H                 -7.91882800   -1.75684800   -1.79611000
 H                 -7.66273200   -0.52519600    2.32055500
 H                 -9.02436300   -1.30342900    0.38780300
 Ni                 1.09441400    0.07362700   -0.65998700
 C                  4.64289700   -0.50262400   -1.02431400
 N                  5.34485700   -0.36402000   -1.93770100
 C                  1.16278000    2.91777400    1.05831300
 C                  2.21500700    3.84097100    1.12510000
 C                  0.13154800    3.14498100    0.13364200
 C                  2.24310500    4.95748400    0.28474600
 H                  3.01951100    3.68219600    1.84009400
 C                  0.15659700    4.25734100   -0.71014300
 H                 -0.69043900    2.43614200    0.07159800
 C                  1.21498500    5.16765800   -0.63785100
 H                  3.06768600    5.66283800    0.35163900
 H                 -0.65118100    4.41389300   -1.42058300
 H                  1.23623000    6.03503000   -1.29239500
 H                  4.43054600   -0.75681100    1.02072200

55   
IN7a-1-D3  SCF Done:  E(UM06) =  -1398.10224516 
 O                  2.12253600   -3.39294100    0.68271100
 C                  2.94348400   -2.51583200    0.49970300
 C                  3.25137000   -1.84120300   -0.83432000
 O                  3.69089000   -1.96661600    1.46705000
 C                  3.43783200   -2.43109600    2.82004000
 H                  2.37811700   -2.27821700    3.04877100
 H                  3.64527400   -3.50515300    2.86585500
 C                  4.33865300   -1.63698600    3.74268300
 H                  4.17774300   -1.95889200    4.77766200
 H                  5.39309000   -1.79464000    3.49131100
 H                  4.11944900   -0.56575600    3.67487000
 C                  2.63806400   -0.39587700   -0.84963100
 H                  3.09237200    0.08673600    0.02864100
 H                  2.88379700   -0.18211400   -3.00558700
 C                  3.14348200    0.36522600   -2.08901500
 C                  2.56114100    1.78999300   -2.22212300
 H                  1.48944200    1.71072100   -2.44574300
 H                  3.03450300    2.28429400   -3.08181200
 H                  4.24589100    0.43506700   -2.07564500
 C                 -1.78416100    0.71342100    0.44074800
 C                 -3.15184200    0.83641000    0.63542500
 C                 -4.03361500   -0.06115500    0.00848600
 C                 -3.45386200   -1.05614600   -0.79711700
 C                 -2.07549400   -1.11559600   -0.94163000
 N                 -1.23723200   -0.24613100   -0.33701500
 H                 -1.08541900    1.39207800    0.91871800
 H                 -3.52225600    1.61604500    1.29219800
 H                 -4.07040800   -1.77163700   -1.33027400
 H                 -1.60754300   -1.87245800   -1.56222600
 C                 -5.50057700    0.03412100    0.18719800
 C                 -6.29502000   -1.12617700    0.21302900
 C                 -6.12798200    1.28450600    0.33173700
 C                 -7.67640400   -1.03788800    0.38162100
 H                 -5.82651200   -2.10235600    0.12668200
 C                 -7.51036700    1.37058700    0.49408900
 H                 -5.53629500    2.19452100    0.28999900
 C                 -8.28913000    0.21043000    0.52106700
 H                 -8.27350200   -1.94529800    0.40911000
 H                 -7.97998400    2.34538000    0.59390900
 H                 -9.36589400    0.27871600    0.65000000
 Ni                 0.69729600   -0.35744500   -0.60112900
 C                  2.72158600   -2.65162200   -1.93523300
 N                  2.29645900   -3.24511000   -2.83841600
 C                  2.74519100    2.63724200   -0.98114200
 C                  1.64657600    3.02085600   -0.19837500
 C                  4.02660900    3.02365600   -0.55896500
 C                  1.81850700    3.76284500    0.97420900
 H                  0.64648500    2.72996700   -0.51286800
 C                  4.20532600    3.76402600    0.61129000
 H                  4.89195600    2.73712700   -1.15302100
 C                  3.10056200    4.13515900    1.38511900
 H                  0.95113500    4.05015600    1.56410400
 H                  5.20712500    4.05339600    0.91959600
 H                  3.23906800    4.71188800    2.29603800
 H                  4.34650400   -1.79938800   -0.95208300

55    
IN7a-2-D3  SCF Done:  E(UM06) =  -1398.10273117
 O                  1.79575200   -1.84727300   -0.55427000
 C                  2.95858000   -1.91840200   -0.16579700
 C                  3.76177800   -0.63634700    0.13468200
 O                  3.46712800   -3.12941600    0.02417600
 C                  4.74061200   -3.39076900    0.69151300
 H                  5.54397300   -3.26889700   -0.03845800
 H                  4.88252400   -2.67526100    1.50657500
 C                  4.67161200   -4.81103900    1.21371700
 H                  5.61854000   -5.06020900    1.70535800
 H                  3.86042000   -4.92080500    1.94100800
 H                  4.50962000   -5.51884700    0.39420400
 C                  3.02848400    0.64273800   -0.36790700
 H                  3.27905300    0.73731800   -1.44066000
 H                  3.34179300    1.85223800    1.41180800
 C                  3.58928300    1.88432100    0.33991100
 C                  3.05888100    3.20828600   -0.25162900
 H                  3.28540200    3.22630200   -1.32566600
 H                  3.61747200    4.03867400    0.20097700
 H                  4.69200000    1.93064300    0.28141800
 C                 -1.36446900   -1.18296000   -0.87933400
 C                 -2.72082600   -1.47286600   -0.84981200
 C                 -3.58624800   -0.70781400   -0.04842500
 C                 -2.99994700    0.32906800    0.69689300
 C                 -1.63404500    0.55721300    0.61340200
 N                 -0.81114500   -0.17852800   -0.16504600
 H                 -0.67831600   -1.76027800   -1.48896200
 H                 -3.10074300   -2.27786700   -1.46977600
 H                 -3.59709700    0.94683700    1.35908200
 H                 -1.16309400    1.35317300    1.17757700
 C                 -5.04100400   -0.98085400    0.00859800
 C                 -5.96303300    0.06958900    0.16706100
 C                 -5.53092200   -2.29524000   -0.09517000
 C                 -7.33283200   -0.18746800    0.21736700
 H                 -5.60783400    1.09456600    0.22496200
 C                 -6.90079200   -2.55070500   -0.03966400
 H                 -4.83539100   -3.12374000   -0.19403600
 C                 -7.80704500   -1.49817700    0.11545700
 H                 -8.03073300    0.63790100    0.32982200
 H                 -7.25985600   -3.57380600   -0.11180600
 H                 -8.87440700   -1.69779100    0.15634900
 Ni                 1.10205100    0.20458500   -0.26936200
 C                  5.12961200   -0.70198200   -0.40186500
 N                  6.19442000   -0.65843700   -0.86799500
 C                  1.57860600    3.45176200   -0.04684600
 C                  0.66120800    3.32239700   -1.10153700
 C                  1.08790100    3.82919000    1.21328300
 C                 -0.69959200    3.58136400   -0.91077700
 H                  1.02153500    3.02438600   -2.08298800
 C                 -0.27100600    4.08682900    1.41088100
 H                  1.78353100    3.93789100    2.04296900
 C                 -1.17010300    3.97042900    0.34563800
 H                 -1.39022600    3.47717400   -1.74386400
 H                 -0.62614600    4.38944300    2.39309900
 H                 -2.22707200    4.17486800    0.49578100
 H                  3.84351500   -0.59141700    1.23156900

76    
TS3a-3  SCF Done:  E(UM06) =  -1877.15716120
 O                 -3.25525600   -0.29967700    3.81412200
 C                 -3.63141400   -0.25797600    2.66204000
 C                 -3.33361900    0.87736000    1.67102600
 O                 -4.39251700   -1.18662200    2.07075900
 C                 -4.74267600   -2.34581500    2.87798500
 H                 -3.81793100   -2.82779600    3.20890900
 H                 -5.28574600   -1.99984500    3.76259200
 C                 -5.58497600   -3.26408400    2.01749800
 H                 -5.86532800   -4.14904700    2.59969600
 H                 -6.50253000   -2.76499600    1.68760200
 H                 -5.02903600   -3.59630500    1.13399800
 C                 -2.61442300    0.38033500    0.39172600
 H                 -3.20109800   -0.42592900   -0.04784000
 H                 -1.64400500   -0.57707300    1.17440900
 C                 -2.05756800    1.33345300   -0.53412100
 C                 -2.37117700    1.21615800   -2.02711400
 H                 -2.35350900    0.15998100   -2.32769500
 H                 -1.58721100    1.71766900   -2.61134900
 H                 -1.97197500    2.36179700   -0.17727400
 C                  0.11900700   -2.52748600   -1.01768200
 C                  0.73867200   -3.75271000   -1.22651300
 C                  1.85074200   -4.11841400   -0.44878900
 C                  2.26995800   -3.18665600    0.51560400
 C                  1.59267800   -1.98215800    0.65838600
 N                  0.52655300   -1.63805600   -0.09019100
 H                 -0.74776600   -2.24132500   -1.60624500
 H                  0.33709300   -4.42423400   -1.97820300
 H                  3.13327600   -3.38260800    1.14289600
 H                  1.91179200   -1.25314800    1.39689600
 C                  2.54446100   -5.41526100   -0.63648000
 C                  3.14047400   -6.07740400    0.45208100
 C                  2.62408800   -6.01092400   -1.90825900
 C                  3.79333200   -7.29673900    0.27370900
 H                  3.07076400   -5.64933500    1.44791900
 C                  3.28131500   -7.22801000   -2.08564100
 H                  2.19108500   -5.50701200   -2.76757000
 C                  3.86781000   -7.87625800   -0.99556000
 H                  4.23929200   -7.79717400    1.12907800
 H                  3.34049300   -7.66677700   -3.07808700
 H                  4.37848100   -8.82540500   -1.13400100
 Ni                -0.56319400    0.12531000    0.23123000
 C                 -2.58662100    1.93899900    2.35130800
 N                 -1.99489200    2.79741200    2.86097700
 C                 -3.71943100    1.81106600   -2.41187900
 C                 -4.86725600    1.00956100   -2.51476300
 C                 -3.85704600    3.19075400   -2.63541900
 C                 -6.11274000    1.56624000   -2.81841900
 H                 -4.78300000   -0.06477800   -2.36144900
 C                 -5.09861700    3.75266600   -2.93965800
 H                 -2.97834300    3.83006600   -2.57170800
 C                 -6.23413900    2.94186600   -3.03069200
 H                 -6.98693700    0.92373100   -2.89545500
 H                 -5.17926300    4.82354800   -3.11159600
 H                 -7.20106300    3.37710300   -3.27015500
 H                 -4.29592600    1.30523600    1.35373100
 C                  2.09678900    1.21086800   -0.66125800
 C                  3.19156800    2.06345500   -0.71964500
 C                  3.32254600    3.10455700    0.21471600
 C                  2.29745900    3.21387200    1.17009500
 C                  1.23341800    2.32188900    1.15742800
 N                  1.11646000    1.31992400    0.25942200
 H                  1.99476600    0.39727500   -1.37270300
 H                  3.94843800    1.89504300   -1.47882700
 H                  2.30837200    4.00445600    1.91308000
 H                  0.43085800    2.41192000    1.88235300
 C                  4.47653300    4.03500700    0.19654500
 C                  4.98315400    4.57570600    1.39250400
 C                  5.09171600    4.39800700   -1.01536800
 C                  6.06988100    5.44943200    1.37604300
 H                  4.53980200    4.29256900    2.34288400
 C                  6.17579200    5.27514800   -1.03032100
 H                  4.70335600    4.01288900   -1.95378900
 C                  6.67023300    5.80357800    0.16497400
 H                  6.45154100    5.84917200    2.31175500
 H                  6.63058100    5.55066400   -1.97814000
 H                  7.51591900    6.48591100    0.15284500

76    
TS4a-3  SCF Done:  E(UM06) =  -1877.16292351
 O                 -0.06036500   -1.12029200    3.14637000
 C                  0.97172200   -1.54556300    2.66956800
 C                  1.08202800   -2.57655500    1.54112900
 O                  2.19874900   -1.15440000    3.04883900
 C                  2.26182500   -0.14793100    4.09637300
 H                  1.73081600    0.74608600    3.75542600
 H                  1.74515500   -0.53464600    4.97995300
 C                  3.72435300    0.13187900    4.37411600
 H                  3.80592500    0.88653700    5.16443900
 H                  4.24221700   -0.77339700    4.70880300
 H                  4.23145900    0.51330600    3.48096500
 C                  1.50328800   -1.87744500    0.23040100
 H                  2.47603900   -1.40081000    0.34527300
 H                  0.18408500   -1.73120800   -2.04131100
 C                  1.24043700   -2.48907000   -1.04887100
 C                  2.37068700   -2.56124000   -2.08445100
 H                  2.86564600   -1.58557600   -2.14838700
 H                  1.94220600   -2.76813000   -3.07299700
 H                  0.64468000   -3.40280300   -1.03054100
 C                 -2.46439600    0.39316900    0.19048600
 C                 -3.82885900    0.48560700    0.43018900
 C                 -4.73022200   -0.26402700   -0.34439300
 C                 -4.16802100   -1.07262800   -1.34643600
 C                 -2.79068600   -1.10857500   -1.51968600
 N                 -1.92893900   -0.39644700   -0.76414000
 H                 -1.75944200    0.96292800    0.78701300
 H                 -4.17965100    1.12020800    1.23725200
 H                 -4.79598800   -1.66125000   -2.00702300
 H                 -2.34294600   -1.72622500   -2.29116600
 C                 -6.19451600   -0.20355200   -0.11779500
 C                 -7.00352400   -1.33285000   -0.33871800
 C                 -6.80679900    0.98264000    0.32541200
 C                 -8.38003600   -1.27696700   -0.12229000
 H                 -6.54972300   -2.26748900   -0.65511300
 C                 -8.18411200    1.03814300    0.53703200
 H                 -6.20556700    1.87336600    0.48310200
 C                 -8.97623200   -0.09128100    0.31483100
 H                 -8.98598500   -2.16354600   -0.28900800
 H                 -8.63934800    1.96673800    0.87098200
 H                -10.04905100   -0.04821100    0.48241000
 Ni                 0.10407800   -0.76093200   -0.77550300
 C                 -0.19270900   -3.29200400    1.41351900
 N                 -1.17939700   -3.89091700    1.28972000
 C                  3.38968500   -3.63071600   -1.73257500
 C                  4.62769000   -3.30018400   -1.16226400
 C                  3.10233400   -4.98683600   -1.95589200
 C                  5.55043600   -4.29250500   -0.82000800
 H                  4.87383500   -2.25439400   -0.99119800
 C                  4.02001400   -5.98215000   -1.61416700
 H                  2.15125500   -5.26368900   -2.40643600
 C                  5.24895500   -5.63797600   -1.04360300
 H                  6.50563800   -4.01323700   -0.38183700
 H                  3.77798100   -7.02608800   -1.79818600
 H                  5.96581600   -6.41137600   -0.77990200
 H                  1.83165100   -3.32382700    1.85113600
 C                  1.63505700    1.64065400    0.30879400
 C                  2.13397900    2.93697500    0.33642400
 C                  1.62491100    3.90536500   -0.54497200
 C                  0.60808800    3.48006400   -1.41689600
 C                  0.16409100    2.16489400   -1.37644000
 N                  0.66308200    1.23655300   -0.53338500
 H                  2.01830900    0.88468000    0.98582400
 H                  2.90116500    3.19006600    1.06079600
 H                  0.17517400    4.15984000   -2.14343600
 H                 -0.61843100    1.82592600   -2.04797400
 C                  2.12991300    5.29942500   -0.55287800
 C                  1.27519500    6.37260200   -0.86298600
 C                  3.47474900    5.57952300   -0.25063300
 C                  1.74991700    7.68382400   -0.86702400
 H                  0.22778100    6.18203100   -1.07804700
 C                  3.94910600    6.89089300   -0.25978500
 H                  4.15901900    4.76463700   -0.03262700
 C                  3.08865200    7.94822900   -0.56651000
 H                  1.07142000    8.50014200   -1.09983800
 H                  4.99395300    7.08574500   -0.03334000
 H                  3.45842400    8.96998500   -0.57195300

55    
TS19a  SCF Done:  E(UM06) =  -1398.01841148 
 O                  3.46392900   -3.62234900    0.47589200
 C                  3.71281700   -2.61757300   -0.15367700
 C                  2.65688500   -1.68788500   -0.78798400
 O                  4.93387200   -2.12498800   -0.37861700
 H                  2.97190000   -1.46819100   -1.81395300
 C                  6.04952100   -2.85575800    0.21219800
 H                  5.89947000   -2.89472400    1.29508000
 H                  6.03288900   -3.87834600   -0.17553700
 C                  7.32149500   -2.12524000   -0.16160200
 H                  8.17961200   -2.65304100    0.26915100
 H                  7.45107200   -2.08834000   -1.24851700
 H                  7.31803200   -1.10115500    0.22694800
 C                  2.59798200   -0.36889800   -0.00466200
 H                  1.71856200    0.63772300   -1.19459900
 C                  2.03608000   -0.33592700    1.32207100
 C                  2.09027200    0.79679800    2.12311900
 H                  2.86948000    1.54573000    1.98762800
 H                  1.56275800    0.82112200    3.07179300
 H                  1.34551100   -1.13220700    1.59644700
 C                 -1.43579800    0.07257600    1.24519700
 C                 -2.74126200   -0.40084800    1.25641800
 C                 -3.41475000   -0.62708900    0.04426200
 C                 -2.69932100   -0.34762600   -1.13201200
 C                 -1.39509400    0.12337800   -1.05482200
 N                 -0.75830700    0.33301300    0.11192600
 H                 -0.90319900    0.25128200    2.17409900
 H                 -3.21820300   -0.61065400    2.20787200
 H                 -3.15594200   -0.47353300   -2.10786500
 H                 -0.83243300    0.35309300   -1.95395700
 C                 -4.80877300   -1.13159100    0.00998700
 C                 -5.24246300   -1.97585300   -1.02777200
 C                 -5.72632600   -0.77712200    1.01523000
 C                 -6.55288700   -2.45197500   -1.05728000
 H                 -4.54423400   -2.28329400   -1.80068000
 C                 -7.03793100   -1.24959300    0.98084400
 H                 -5.42004600   -0.10826600    1.81435700
 C                 -7.45594400   -2.08956400   -0.05455000
 H                 -6.86647000   -3.11161600   -1.86189000
 H                 -7.73500900   -0.95642800    1.76122300
 H                 -8.47749100   -2.45915100   -0.07964500
 Ni                 1.15508000    1.18953800    0.13115400
 C                  1.36624800   -2.38050800   -0.85976400
 N                  0.33921000   -2.91348600   -0.93724200
 C                  0.73439900    3.08186300   -0.15620800
 C                 -0.54307000    3.65112300    0.02631800
 C                  1.76103600    3.97792500   -0.53202000
 C                 -0.78466000    5.01945500   -0.14633000
 H                 -1.37957300    3.01586900    0.31475400
 C                  1.53458200    5.34863400   -0.70547700
 H                  2.77183800    3.60306800   -0.69813300
 C                  0.25554200    5.87744900   -0.51290800
 H                 -1.78703900    5.41596000    0.00752700
 H                  2.35616200    6.00182000   -0.99496600
 H                  0.07190000    6.94089800   -0.64853200
 H                  3.50798400    0.21044700   -0.15335800

55    
IN35a    SCF Done:  E(UM06) =  -1398.02577802   
 O                  3.55032700   -3.48939700    0.91913800
 C                  3.72642900   -2.62874600    0.08434400
 C                  2.60726000   -1.78218200   -0.55915000
 O                  4.91380200   -2.23252000   -0.38234300
 H                  2.83354200   -1.67243700   -1.62516000
 C                  6.08664600   -2.88139000    0.19177900
 H                  6.07924000   -2.71155300    1.27252700
 H                  6.00645700   -3.95725900    0.01133800
 C                  7.30899800   -2.28304300   -0.47118700
 H                  8.20880300   -2.75345600   -0.05938200
 H                  7.29565700   -2.45529200   -1.55275000
 H                  7.37048800   -1.20493500   -0.28782800
 C                  2.59198900   -0.39373800    0.08066300
 H                  1.29529700    1.18494500   -1.65044200
 C                  1.98334900   -0.13028400    1.32580200
 C                  1.96238200    1.15878200    1.87147000
 H                  2.78014100    1.85246000    1.68030000
 H                  1.36050400    1.36810000    2.75012800
 H                  1.27395300   -0.86167600    1.71130500
 C                 -1.42882200    0.20744500    1.09356500
 C                 -2.72662800   -0.28373600    1.14852700
 C                 -3.38742900   -0.64909600   -0.03632600
 C                 -2.66731800   -0.48661000   -1.23113800
 C                 -1.37084800    0.01084600   -1.19754700
 N                 -0.74674000    0.35633400   -0.05711700
 H                 -0.90891000    0.49435800    2.00199800
 H                 -3.20705900   -0.39825100    2.11433200
 H                 -3.11489800   -0.72401200   -2.19030700
 H                 -0.80362900    0.15109300   -2.11177100
 C                 -4.77366200   -1.17533600   -0.02512500
 C                 -5.18391700   -2.13872900   -0.96387000
 C                 -5.70676900   -0.72165100    0.92427600
 C                 -6.48704500   -2.63515900   -0.95046800
 H                 -4.47246000   -2.52011900   -1.69053600
 C                 -7.01131000   -1.21441700    0.93176500
 H                 -5.41826400    0.03871600    1.64422600
 C                 -7.40589100   -2.17390000   -0.00418100
 H                 -6.78280800   -3.38725900   -1.67685600
 H                 -7.72131700   -0.84403000    1.66635500
 H                 -8.42188300   -2.55923600    0.00381100
 Ni                 1.19888400    1.21467900   -0.14623800
 C                  1.32808600   -2.49097600   -0.44511800
 N                  0.30922500   -3.04015600   -0.37084500
 C                  0.71612200    3.10748200   -0.19162300
 C                 -0.57838600    3.61208400    0.01472600
 C                  1.73752000    4.04323300   -0.44748600
 C                 -0.84218900    4.98755500   -0.02133400
 H                 -1.40387500    2.93211200    0.21128000
 C                  1.48274700    5.41871000   -0.48137400
 H                  2.75640900    3.70113400   -0.62879000
 C                  0.18746000    5.89823300   -0.26779700
 H                 -1.85671400    5.34501800    0.14544900
 H                  2.29636100    6.11390000   -0.67975300
 H                 -0.01616700    6.96601900   -0.29597200
 H                  3.45932700    0.20044900   -0.20662900

55   
TS20a    SCF Done:  E(UM06) =  -1398.00808759
 O                  5.41038800   -1.64714900    0.62934800
 C                  4.62561100   -1.76164800   -0.28688000
 C                  3.63755500   -2.92232300   -0.45953700
 O                  4.47590600   -0.88776600   -1.28905100
 H                  3.66111000   -3.24388400   -1.50730700
 C                  5.30893200    0.30664000   -1.23934800
 H                  5.03316300    0.88005200   -0.34937700
 H                  6.35274300   -0.00431700   -1.14110400
 C                  5.06648600    1.08557900   -2.51491600
 H                  5.67816300    1.99460800   -2.50438000
 H                  5.34236100    0.49603400   -3.39602500
 H                  4.01525100    1.38018800   -2.60582000
 C                  2.17458800   -2.47077700   -0.12800500
 C                  2.00287100   -1.94496200    1.27271300
 C                  1.59382100   -0.70492100    1.58177900
 H                  2.29419800    0.66190100    0.59716700
 H                  1.55855900   -0.41660000    2.63692200
 H                  2.22567400   -2.65638800    2.07319800
 C                 -1.73633900   -0.71103900    1.02172300
 C                 -3.07620600   -1.04773200    0.88923000
 C                 -3.85236900   -0.45881300   -0.12352600
 C                 -3.19934500    0.46378800   -0.95934200
 C                 -1.85776400    0.75401500   -0.75644500
 N                 -1.12257800    0.18031500    0.21819100
 H                 -1.11712600   -1.17315700    1.78348300
 H                 -3.50091100   -1.78634200    1.56046700
 H                 -3.73410900    0.97779000   -1.75065300
 H                 -1.34539300    1.47936400   -1.38006200
 C                 -5.28484200   -0.79491500   -0.30237700
 C                 -5.86455400   -0.80845200   -1.58376900
 C                 -6.09332800   -1.10806500    0.80515200
 C                 -7.21102600   -1.12940500   -1.75192000
 H                 -5.25368800   -0.59244400   -2.45546900
 C                 -7.44132800   -1.42174100    0.63525200
 H                 -5.67379700   -1.07993600    1.80661100
 C                 -8.00461400   -1.43546200   -0.64337200
 H                 -7.63872300   -1.14529400   -2.75067400
 H                 -8.05295500   -1.65067400    1.50371300
 H                 -9.05452100   -1.68268800   -0.77492500
 Ni                 0.85245900    0.65480400    0.43551200
 C                  4.04686700   -4.06332300    0.36509400
 N                  4.33270700   -4.98850300    1.00421100
 C                  0.86344900    2.62980200    0.45870100
 C                 -0.12793400    3.30468900    1.20368800
 C                  1.76308700    3.44293600   -0.26342500
 C                 -0.22498900    4.70101400    1.22357500
 H                 -0.84939100    2.73070300    1.78538200
 C                  1.66525000    4.83963100   -0.26761000
 H                  2.56334000    2.98197400   -0.84110100
 C                  0.67085100    5.47504000    0.48068700
 H                 -1.00181000    5.18406600    1.81369900
 H                  2.37220800    5.43195300   -0.84590000
 H                  0.59759800    6.56018900    0.48872400
 H                  1.90164700   -1.70194100   -0.85840800
 H                  1.52795700   -3.34035600   -0.30442300

55    
IN36a  SCF Done:  E(UM06) =  -1398.00650058 
 O                 -5.35275300   -1.44732300   -0.38551100
 C                 -4.46473100   -1.70283200    0.39823000
 C                 -3.52623400   -2.91230600    0.30452500
 O                 -4.14690000   -0.96695500    1.47054800
 H                 -3.44394600   -3.36020700    1.30188800
 C                 -4.92374800    0.24782700    1.67819600
 H                 -4.71919800    0.93096400    0.84844200
 H                 -5.98542100   -0.01339400    1.65878200
 C                 -4.50822000    0.83347400    3.01133700
 H                 -5.07412200    1.75387500    3.19365800
 H                 -4.71362300    0.13581000    3.83053800
 H                 -3.44072600    1.07995900    3.02128100
 C                 -2.08881200   -2.48526400   -0.15025100
 C                 -2.03999700   -1.83523700   -1.50910000
 C                 -1.67184100   -0.56623200   -1.73931200
 H                 -2.39669900    1.08698100   -0.57794200
 H                 -1.71569800   -0.21077100   -2.77490000
 H                 -2.32896100   -2.48357000   -2.34273700
 C                  1.54375800   -0.70737000   -1.06056500
 C                  2.87109000   -1.08395900   -0.91054600
 C                  3.64635400   -0.53346900    0.12383700
 C                  3.00612500    0.39491400    0.96316800
 C                  1.67817500    0.72891800    0.74068400
 N                  0.94313200    0.19001600   -0.25411400
 H                  0.92202000   -1.13969900   -1.83684800
 H                  3.28619200   -1.82403700   -1.58615400
 H                  3.54217400    0.88091600    1.77104100
 H                  1.17816800    1.46375400    1.36321600
 C                  5.06543900   -0.91330100    0.32025100
 C                  5.62093900   -0.97327800    1.61094700
 C                  5.88468900   -1.22250100   -0.78042000
 C                  6.95482200   -1.33587500    1.79448700
 H                  5.00057300   -0.76040200    2.47675800
 C                  7.22029600   -1.57752500   -0.59485800
 H                  5.48380300   -1.15854100   -1.78787800
 C                  7.75953300   -1.63750200    0.69277100
 H                  7.36397400   -1.38762100    2.79978700
 H                  7.84108400   -1.80267600   -1.45778500
 H                  8.79968800   -1.91697000    0.83666200
 Ni                -0.99595200    0.76084200   -0.49313800
 C                 -4.09250500   -3.92562900   -0.59119500
 N                 -4.50199700   -4.75346900   -1.29349700
 C                 -0.80011300    2.71088800   -0.49535500
 C                 -0.05144400    3.29932300   -1.53226300
 C                 -1.28471400    3.56229700    0.51525900
 C                  0.21834500    4.67247900   -1.55204400
 H                  0.33635700    2.68039900   -2.34105100
 C                 -1.00443400    4.93473900    0.51118100
 H                 -1.89150400    3.15878200    1.32439600
 C                 -0.25372900    5.49512000   -0.52491000
 H                  0.79985500    5.09884900   -2.36721100
 H                 -1.38396200    5.56673600    1.31184700
 H                 -0.04408600    6.56207800   -0.53626100
 H                 -1.70377400   -1.80026800    0.61260500
 H                 -1.47048700   -3.39230800   -0.12560000

56    
IN37a    SCF Done:  E(UM06) =  -2076.89865169
 Ni                 1.03682800    0.73572500    0.27110800
 C                 -5.94300800   -0.29159100   -1.31308400
 C                 -5.25013900   -0.48132000   -0.10390500
 C                 -5.97193300   -0.91195400    1.02369500
 C                 -7.34401500   -1.14778300    0.94332700
 C                 -8.02155200   -0.95240600   -0.26293800
 C                 -7.31618900   -0.52241600   -1.38985900
 H                 -5.41042300    0.06306300   -2.19091500
 H                 -5.45292400   -1.08930900    1.96122400
 H                 -7.88279500   -1.49016800    1.82276200
 H                 -9.09108700   -1.13442500   -0.32439700
 H                 -7.83621300   -0.36037300   -2.33017000
 C                 -3.79061100   -0.23474900   -0.01963100
 C                 -3.18996900    0.26393200    1.14836500
 C                 -2.93404800   -0.48535400   -1.10470900
 C                 -1.81762700    0.47493900    1.18445700
 H                 -3.78354300    0.51054300    2.02228300
 C                 -1.57174800   -0.24323300   -0.98650000
 H                 -3.31682000   -0.88782100   -2.03644800
 N                 -1.00249700    0.22528000    0.14078900
 H                 -1.34634400    0.86774700    2.08066900
 H                 -0.90124600   -0.43473500   -1.81704100
 C                  1.11721100    2.52532800   -0.63597500
 C                  2.29108300    3.02279600   -1.25100000
 C                  2.35191300    4.27237200   -1.87968500
 C                  1.22439700    5.09847800   -1.90709800
 C                  0.04465700    4.65280700   -1.30633600
 C                  0.00178400    3.39346400   -0.69307800
 H                  3.19726100    2.41535500   -1.24475400
 H                  3.27957300    4.60428100   -2.34397500
 H                  1.26501200    6.07286700   -2.38933200
 H                 -0.84350800    5.28322400   -1.31921700
 H                 -0.94389300    3.08169800   -0.24691700
 C                  1.69460900    0.02342100    3.97599300
 C                  1.22886500   -0.94014900    2.86256300
 C                  1.89825900   -0.62384200    1.53845900
 C                  2.76081700    0.46513500    1.30026000
 C                  2.98748200    1.49843900    2.39243500
 C                  1.89142200    1.45741900    3.46550800
 H                  2.65134100   -0.33402200    4.38066700
 H                  1.47766100   -1.97072300    3.14372900
 H                  3.57088900    0.34343400    0.58359800
 H                  3.95751800    1.28291700    2.86926600
 H                  0.94709800    1.84157500    3.04871000
 O                  2.25070500   -1.90110600    0.84761800
 S                  1.91235900   -2.10480900   -0.69600900
 O                  1.09709900   -3.29105800   -0.90872500
 O                  1.53157600   -0.81500700   -1.30493700
 C                  3.62881300   -2.49385500   -1.32507000
 F                  4.43264400   -1.45838000   -1.09388000
 F                  3.54531700   -2.71522200   -2.63421300
 F                  4.09451000   -3.57523600   -0.70899000
 H                  3.07141600    2.50065000    1.95689300
 H                  2.16138200    2.12099900    4.29555100
 H                  0.97169000   -0.00181000    4.79974900
 H                  0.13638500   -0.90763400    2.76259400

56   
TS21a  SCF Done:  E(UM06) =  -2076.88033793      
 Ni                 0.76663100   -0.50878600    0.39724300
 C                 -6.07639200    1.69999200    0.47586000
 C                 -5.51085700    0.50294400    0.00098000
 C                 -6.36027100   -0.46319500   -0.56763300
 C                 -7.73299600   -0.23638700   -0.66089900
 C                 -8.28319700    0.95558500   -0.18247600
 C                 -7.45015900    1.92185600    0.38746600
 H                 -5.44220300    2.45003100    0.93962500
 H                 -5.94221600   -1.38405800   -0.96378600
 H                 -8.37222400   -0.98958500   -1.11348500
 H                 -9.35324800    1.13066100   -0.25380600
 H                 -7.87042400    2.84850100    0.76887600
 C                 -4.05075500    0.26650400    0.09659300
 C                 -3.51936300   -1.01926900    0.29244700
 C                 -3.12445100    1.31833900   -0.00616000
 C                 -2.14512500   -1.19858700    0.37054900
 H                 -4.16806200   -1.88186600    0.40019100
 C                 -1.76494900    1.05786800    0.09237700
 H                 -3.45276600    2.33667900   -0.18355100
 N                 -1.26649900   -0.18113800    0.27861300
 H                 -1.71975700   -2.18767800    0.50562300
 H                 -1.04034700    1.86111200    0.00983600
 C                  0.99081800   -2.20037500   -0.60941000
 C                  1.12108100   -2.30098900   -2.00871100
 C                  1.15744300   -3.53755300   -2.66521700
 C                  1.06230300   -4.72617900   -1.93564000
 C                  0.93344600   -4.66303700   -0.54612800
 C                  0.90282700   -3.41855200    0.09765800
 H                  1.19823800   -1.39609300   -2.60851600
 H                  1.26049000   -3.57244700   -3.74856500
 H                  1.09135600   -5.68783000   -2.44303000
 H                  0.86077500   -5.57961300    0.03711300
 H                  0.80620100   -3.41020500    1.18531100
 C                  3.40187500   -0.90671500    3.50746100
 C                  3.27576400   -1.23333100    2.00304400
 C                  2.42503200   -0.21118200    1.30798400
 C                  1.70072200    0.78720500    1.92354200
 C                  1.54931300    0.80853500    3.43881900
 C                  2.04828600   -0.48673400    4.09523500
 H                  4.12445100   -0.09089300    3.64470300
 H                  4.26344800   -1.25390200    1.53168800
 H                  1.43355300    1.69524900    1.39161600
 H                  2.12963200    1.66018200    3.82826700
 H                  1.31606900   -1.29199100    3.93467400
 O                  3.52190100    0.44590800   -0.03807500
 S                  2.83651500    1.00944900   -1.28552000
 O                  3.43480000    0.57484600   -2.54537800
 O                  1.35071500    0.93815600   -1.15414700
 C                  3.19889400    2.83397600   -1.16437300
 F                  2.71426000    3.32689100   -0.01866000
 F                  2.62034000    3.46633700   -2.18814500
 F                  4.51626200    3.03852500   -1.20457100
 H                  0.50354400    1.00202900    3.71042300
 H                  2.12832300   -0.34147100    5.17898500
 H                  3.80108200   -1.78390800    4.02981200
 H                  2.84686600   -2.23148500    1.85619900

56  
IN38a   SCF Done:  E(UM06) =  -2076.88802364
 Ni                 0.88745500    0.20919000    0.63922600
 C                 -5.84594600    0.77449100   -1.56894500
 C                 -5.30105400    0.00170100   -0.52753300
 C                 -6.16734900   -0.79284300    0.24481700
 C                 -7.53607900   -0.81673600   -0.01969500
 C                 -8.06547100   -0.04296100   -1.05571800
 C                 -7.21583700    0.75376800   -1.82755400
 H                 -5.19999500    1.41467700   -2.16247100
 H                 -5.76570300   -1.41593300    1.03849400
 H                 -8.18833900   -1.44515700    0.58058200
 H                 -9.13252300   -0.06053800   -1.26009300
 H                 -7.62000000    1.36516500   -2.62970400
 C                 -3.84501100    0.02230700   -0.25250600
 C                 -3.33446400   -0.13887700    1.04778100
 C                 -2.90296000    0.20219300   -1.27977600
 C                 -1.96431500   -0.11731300    1.26266600
 H                 -3.99594000   -0.25935200    1.89862100
 C                 -1.54655000    0.21650700   -0.98870000
 H                 -3.21476600    0.31141600   -2.31262600
 N                 -1.07786200    0.05668400    0.26362500
 H                 -1.55309400   -0.23778100    2.25996600
 H                 -0.80223100    0.35362400   -1.76448700
 C                  1.07709900    2.12845100    1.13934200
 C                  2.00507800    2.99087400    0.51868100
 C                  2.18938600    4.31254300    0.94219700
 C                  1.43815100    4.81992100    2.00596900
 C                  0.50295600    3.99587100    2.63785500
 C                  0.32954500    2.67621300    2.20355700
 H                  2.60069000    2.62599900   -0.31626000
 H                  2.91721600    4.94763200    0.44022900
 H                  1.57611100    5.84728200    2.33554900
 H                 -0.09208800    4.38124100    3.46398100
 H                 -0.41774200    2.06595400    2.71276000
 C                  0.83353000   -4.15946400    1.56298900
 C                  0.26731300   -2.96437600    0.75137600
 C                  1.10735500   -1.76786300    1.00592700
 C                  2.11256700   -1.62994900    1.86586100
 C                  2.34255900   -2.66652200    2.96124900
 C                  1.23083500   -3.72682600    2.98131300
 H                  1.71383900   -4.55639300    1.04145500
 H                  0.27958900   -3.19566500   -0.32111300
 H                  2.81190600   -0.78722800    1.82785900
 H                  3.32079600   -3.12975300    2.76225000
 H                  0.34907100   -3.32169600    3.49736200
 O                  2.40967100   -1.99773500   -1.79262900
 S                  2.46378500   -0.56706900   -2.12616700
 O                  2.34315700   -0.18402900   -3.53766100
 O                  1.60872200    0.32354400   -1.23526200
 C                  4.17079300   -0.02464900   -1.62443300
 F                  4.34747400   -0.20051700   -0.30209200
 F                  4.35661500    1.27256700   -1.90391400
 F                  5.09607800   -0.74039400   -2.27393300
 H                  2.42930600   -2.16484200    3.93298600
 H                  1.56755800   -4.59380000    3.56198200
 H                  0.08417100   -4.95894300    1.59438800
 H                 -0.77880300   -2.76483100    1.01680600

78   
IN39a  SCF Done:   E(UM06) =  -2593.37073128 
 O                 -5.92877200   -0.65135400    0.22548700
 C                 -5.18615800   -1.60541500    0.15227700
 C                 -4.42505400   -2.03461500   -1.11117800
 O                 -4.90642000   -2.44464200    1.15605000
 H                 -4.67322100   -3.08632900   -1.30320700
 C                 -5.55217100   -2.16663200    2.43458600
 H                 -5.30893200   -1.14220000    2.72979100
 H                 -6.63448600   -2.23620200    2.29147400
 C                 -5.04326400   -3.18395400    3.43342200
 H                 -5.52197300   -3.00655900    4.40284300
 H                 -5.28044300   -4.20476100    3.11505100
 H                 -3.95916700   -3.09918800    3.56659400
 C                 -2.86823900   -1.96589900   -0.94770800
 H                 -2.42817600   -2.33290100   -1.87495200
 C                 -2.39303300   -0.56745900   -0.63182800
 C                 -2.33236200   -0.11564900    0.67466400
 H                 -2.55696300   -0.79291900    1.49124400
 H                 -2.38260900    0.94185500    0.90102900
 H                 -2.43932400    0.17028600   -1.42759000
 C                  2.53248000    0.70122900   -0.21820800
 C                  3.91954200    0.63841100   -0.18957400
 C                  4.56866000   -0.53661800    0.21977300
 C                  3.74125500   -1.61275600    0.58823700
 C                  2.36333500   -1.47845700    0.53369500
 N                  1.76011800   -0.34200400    0.13636800
 H                  2.01048900    1.59540700   -0.53268400
 H                  4.48378800    1.50673700   -0.51143000
 H                  4.16138600   -2.54854300    0.94025000
 H                  1.71398200   -2.29653000    0.82500900
 C                  6.04641500   -0.63731500    0.26138600
 C                  6.69126300   -1.85859200   -0.00450200
 C                  6.83432800    0.48757500    0.56544300
 C                  8.08215300   -1.95050800    0.02909100
 H                  6.10383200   -2.73429700   -0.26474500
 C                  8.22477100    0.39154400    0.60509200
 H                  6.35732800    1.43524500    0.79785000
 C                  8.85380100   -0.82661200    0.33534800
 H                  8.56359300   -2.89975800   -0.18982400
 H                  8.81659400    1.26874400    0.85204100
 H                  9.93757900   -0.89957100    0.36364800
 Ni                -0.23845600   -0.25168700    0.06337100
 C                 -4.88124100   -1.25722700   -2.26832700
 N                 -5.20851700   -0.66728500   -3.21176200
 C                 -0.20166100   -0.05731600    2.07585900
 C                  0.02306700    1.15312200    2.74141100
 C                 -0.20531400   -1.24361400    2.82541500
 C                  0.26009700    1.17484600    4.12205000
 H                  0.02029900    2.08781300    2.18824500
 C                  0.03545700   -1.22586300    4.20531600
 H                 -0.40474500   -2.20250900    2.34592400
 C                  0.26999400   -0.01308500    4.85776500
 H                  0.43724200    2.12534000    4.62127500
 H                  0.03091200   -2.15773500    4.76710200
 H                  0.45198400    0.00658900    5.92939100
 H                 -2.60302900   -2.66176000   -0.14648400
 C                  0.88274800   -0.65126000   -4.17663700
 C                  0.14808000    0.01163800   -2.99179500
 C                 -0.03325500   -0.93907300   -1.83589700
 C                  0.14317600   -2.25965100   -1.94691000
 C                  0.52014300   -2.96500800   -3.24068900
 C                  0.33074400   -2.05220600   -4.45961300
 H                  1.95387600   -0.72654800   -3.94007600
 H                  0.70486200    0.90021500   -2.67261400
 H                  0.01583800   -2.91303900   -1.07856100
 H                  1.56724500   -3.30321200   -3.18089000
 H                 -0.74053000   -1.97628100   -4.69518000
 H                 -0.08143200   -3.87878200   -3.34808500
 H                  0.81833400   -2.49132400   -5.33911900
 H                  0.79666700   -0.01042700   -5.06318400
 H                 -0.83354800    0.38384500   -3.31834300
 O                 -2.07641000    2.46166700   -1.82267300
 S                 -0.85385500    2.90478400   -1.12973800
 O                 -0.19360300    1.83653500   -0.28997100
 O                  0.11140800    3.70879700   -1.89389100
 C                 -1.47036100    4.04947200    0.20086800
 F                 -2.06401500    5.11897800   -0.34289100
 F                 -0.45588700    4.47054200    0.97283800
 F                 -2.36298600    3.42255500    0.98720700

78   
TS22a    SCF Done:  E(UM06) =  -2593.37258669
 O                 -5.88530400   -0.46475900    0.14897000
 C                 -5.20273600   -1.40797400   -0.18568100
 C                 -4.44372000   -1.51619100   -1.51603200
 O                 -4.99362500   -2.50736800    0.54846000
 H                 -4.72959300   -2.46597000   -1.98558800
 C                 -5.64834500   -2.55235700    1.85174400
 H                 -5.37085000   -1.65448900    2.41068300
 H                 -6.73012100   -2.53595400    1.68929500
 C                 -5.19632000   -3.81917300    2.54623100
 H                 -5.68384300   -3.88592400    3.52511700
 H                 -5.46798500   -4.70752400    1.96600900
 H                 -4.11207800   -3.81875500    2.70334600
 C                 -2.88782200   -1.55225700   -1.33195800
 H                 -2.45518800   -1.66384100   -2.32762300
 C                 -2.34921700   -0.31745200   -0.64302300
 C                 -2.33242800   -0.23478900    0.75892400
 H                 -2.67211100   -1.08056900    1.34418200
 H                 -2.39479200    0.73224100    1.24264000
 H                 -2.40777500    0.61292000   -1.19983400
 C                  2.49687300    0.65038300   -0.30100200
 C                  3.88390700    0.60357700   -0.28602800
 C                  4.55010400   -0.56888600    0.10721300
 C                  3.73812500   -1.65248400    0.48194300
 C                  2.35682500   -1.52770900    0.45130700
 N                  1.73436800   -0.39827900    0.06411900
 H                  1.96777100    1.54252900   -0.60923000
 H                  4.43614600    1.47941900   -0.60863800
 H                  4.17057900   -2.58676100    0.82302800
 H                  1.72310400   -2.35017700    0.76243200
 C                  6.02920100   -0.65888300    0.12586300
 C                  6.67801000   -1.87499500   -0.15416500
 C                  6.81425700    0.46966800    0.42294200
 C                  8.06968200   -1.95861800   -0.14040500
 H                  6.09235900   -2.75331200   -0.40955800
 C                  8.20577900    0.38201200    0.44284100
 H                  6.33456000    1.41357400    0.66487000
 C                  8.83855300   -0.83114700    0.15974400
 H                  8.55377400   -2.90407200   -0.36976100
 H                  8.79563900    1.26193300    0.68471800
 H                  9.92305800   -0.89750800    0.17271400
 Ni                -0.29269300   -0.28320800   -0.06495400
 C                 -4.85499400   -0.43708400   -2.42037700
 N                 -5.15126200    0.39800000   -3.16876900
 C                 -0.40086500   -0.65172900    1.95084700
 C                 -0.07764400    0.31529400    2.90929000
 C                 -0.41198200   -2.00310200    2.32616300
 C                  0.27542500   -0.06895400    4.20788200
 H                 -0.08546600    1.36834300    2.64563600
 C                 -0.05310400   -2.38856200    3.62378400
 H                 -0.70860400   -2.77250000    1.61334300
 C                  0.29360700   -1.41974300    4.56823600
 H                  0.53658800    0.69262700    4.93939200
 H                 -0.05957900   -3.44185400    3.89540100
 H                  0.56349800   -1.71271700    5.57957300
 H                 -2.65927400   -2.45639400   -0.76002600
 C                  0.23753800   -2.23827100   -3.87853300
 C                  0.32975200   -1.93420800   -2.36945100
 C                 -0.09963900   -0.51334700   -2.04268500
 C                 -0.20288300    0.43256400   -2.98139300
 C                  0.14351100    0.21893900   -4.44431700
 C                  0.87552400   -1.10700500   -4.69160600
 H                 -0.81786200   -2.34449500   -4.16756000
 H                 -0.27889800   -2.66249500   -1.81186400
 H                 -0.57444600    1.42367300   -2.72819000
 H                 -0.78648800    0.25232600   -5.03499500
 H                  1.92922300   -1.00487700   -4.39448200
 H                  0.74906400    1.06256700   -4.80416100
 H                  0.87057900   -1.34841800   -5.76194800
 H                  0.72566500   -3.19825000   -4.09118900
 H                  1.36298500   -2.09529900   -2.03098300
 O                 -1.80993800    3.02164600   -1.26985300
 S                 -0.64030400    3.12484500   -0.37843000
 O                 -0.19449000    1.81237400    0.21619800
 O                  0.47927000    3.96801000   -0.82633000
 C                 -1.29133600    3.97124600    1.14439400
 F                 -1.70336800    5.21063700    0.85042200
 F                 -0.33711400    4.05019600    2.08600200
 F                 -2.32954400    3.28832800    1.65731700

78   
IN40a    SCF Done:  E(UM06) =  -2593.40778752
 O                  2.25796400    2.35840900   -1.89436800
 C                  1.22742700    2.99964000   -1.90746500
 C                 -0.16536100    2.43165000   -2.21176700
 O                  1.12978300    4.30211000   -1.62839700
 H                 -0.68238700    3.14218400   -2.86730100
 C                  2.35642800    4.98033500   -1.23001400
 H                  2.76242500    4.46857500   -0.35259000
 H                  3.07878800    4.89273900   -2.04690800
 C                  2.00232000    6.42181500   -0.93226400
 H                  2.90881000    6.96219800   -0.63732900
 H                  1.58000800    6.91537600   -1.81416200
 H                  1.28011600    6.48706200   -0.11168300
 C                 -1.01714700    2.30102000   -0.91222500
 C                 -0.44680400    1.40129000    0.18238500
 C                 -1.04358600    1.68140500    1.56999000
 H                 -0.68168500    0.92430100    2.27621900
 H                 -2.13443600    1.58796800    1.52952800
 H                  0.64438400    1.45868200    0.22197900
 C                  1.58394300   -1.58010800   -1.16529300
 C                  2.92080200   -1.95084500   -1.18248200
 C                  3.71923300   -1.77253600   -0.04123200
 C                  3.08993300   -1.21034800    1.08463500
 C                  1.74952900   -0.86547000    1.03381900
 N                  1.00055100   -1.04117800   -0.07460900
 H                  0.95758800   -1.70510600   -2.04055800
 H                  3.32328200   -2.39638300   -2.08523800
 H                  3.64311200   -1.01884700    1.99757400
 H                  1.24670000   -0.43182000    1.88979500
 C                  5.14964400   -2.15684900   -0.02478600
 C                  5.74891100   -2.64758300    1.14938800
 C                  5.93629800   -2.03985300   -1.18505900
 C                  7.09443900   -3.01315700    1.16040800
 H                  5.15438800   -2.77069700    2.05006200
 C                  7.28340700   -2.39882400   -1.16894800
 H                  5.49984100   -1.64063400   -2.09595000
 C                  7.86672100   -2.88827200    0.00265200
 H                  7.53820600   -3.40133000    2.07312400
 H                  7.87845600   -2.29141900   -2.07169400
 H                  8.91588400   -3.17074300    0.01338700
 Ni                -0.84098900   -0.60962100   -0.14550600
 C                 -0.04531500    1.17118600   -2.94957700
 N                  0.02373800    0.17979700   -3.54944100
 C                 -0.67429700    3.05784500    2.10999900
 C                 -1.60530400    4.10635500    2.12129900
 C                  0.62020000    3.31192700    2.59071200
 C                 -1.25408800    5.37415300    2.59494300
 H                 -2.61629700    3.92656600    1.76219700
 C                  0.97507600    4.57541700    3.06665100
 H                  1.35589400    2.51002700    2.59714500
 C                  0.03783500    5.61374100    3.06831400
 H                 -1.99267400    6.17198100    2.59754200
 H                  1.98092100    4.74863200    3.44144000
 H                  0.31124400    6.59732900    3.44136500
 H                 -2.02585000    1.98907100   -1.19592100
 H                 -1.10664700    3.32642300   -0.52734500
 C                 -1.08155900   -4.70910900    1.22975600
 C                 -1.10968500   -3.53416800    0.22756600
 C                 -1.21081600   -2.20121400    0.93632500
 C                 -1.55821700   -2.07226800    2.21930000
 C                 -1.91909900   -3.24888200    3.11374500
 C                 -2.15465500   -4.53503000    2.30946300
 H                 -0.09112300   -4.75607800    1.70469000
 H                 -0.21395600   -3.57223700   -0.40626700
 H                 -1.61403800   -1.08906200    2.68752300
 H                 -1.11388500   -3.40454600    3.85012800
 H                 -3.14094700   -4.48483900    1.82832500
 O                 -2.68197700   -0.17821600   -0.39992500
 S                 -3.61194100   -0.76623100   -1.46464200
 O                 -4.30536500    0.29145300   -2.20903400
 O                 -3.02335200   -1.88236100   -2.21845100
 C                 -4.93278100   -1.53107700   -0.39717700
 F                 -4.45341500   -2.58286700    0.27841500
 F                 -5.94287600   -1.94751000   -1.17180900
 F                 -5.40204300   -0.63482300    0.47959100
 H                 -2.81321100   -2.99739400    3.70104000
 H                 -2.17151500   -5.40236100    2.98157400
 H                 -1.22182900   -5.65342900    0.68821800
 H                 -1.96283100   -3.64090000   -0.45585500

78   
TS23a  SCF Done:  E(UM06) =  -2593.36509197
 O                 -5.18784600    2.04216200   -0.56349600
 C                 -4.03775300    1.90693300   -0.91266700
 C                 -2.89030700    1.42319400    0.00639200
 O                 -3.55743100    2.17633900   -2.12900400
 H                 -2.16022900    2.23798400    0.05091200
 C                 -4.51503800    2.67817700   -3.11095900
 H                 -5.31004200    1.93570900   -3.22521000
 H                 -4.95458500    3.59869300   -2.71668100
 C                 -3.76174000    2.91374700   -4.40223300
 H                 -4.45731000    3.29234400   -5.15938300
 H                 -2.96607700    3.65394800   -4.26612900
 H                 -3.31834100    1.98511600   -4.77766200
 C                 -2.23264800    0.17179900   -0.58684400
 C                 -2.16660700   -1.06251300    0.05088000
 C                 -2.08754200   -2.35033300   -0.75362500
 H                 -1.51225200   -3.09327700   -0.19689200
 H                 -1.57182700   -2.16683500   -1.70394600
 H                 -2.52922200   -1.15326700    1.07039600
 C                  2.08472100   -0.64424700   -1.52596800
 C                  3.39226100   -0.83792600   -1.94387600
 C                  4.45672000   -0.59394300   -1.05869400
 C                  4.11084000   -0.16235300    0.23235400
 C                  2.77845300   -0.00831600    0.58865000
 N                  1.77318500   -0.24290600   -0.27624700
 H                  1.25402800   -0.81307600   -2.20281200
 H                  3.57124300   -1.19016400   -2.95366800
 H                  4.87315400    0.07316800    0.96662800
 H                  2.49822700    0.33208000    1.57728400
 C                  5.86829600   -0.78057200   -1.46788900
 C                  6.83324100   -1.20999000   -0.53902400
 C                  6.27131100   -0.53414300   -2.79274900
 C                  8.16012800   -1.39305700   -0.92612800
 H                  6.54023200   -1.42596900    0.48427800
 C                  7.60042600   -0.71060100   -3.17544700
 H                  5.54913100   -0.17559500   -3.52053400
 C                  8.54873700   -1.14303400   -2.24479200
 H                  8.88958400   -1.73633300   -0.19768200
 H                  7.89613100   -0.50472600   -4.20056700
 H                  9.58366300   -1.28300700   -2.54484400
 Ni                -0.15413000   -0.17309300    0.20470100
 C                 -3.40782300    1.21260900    1.36246300
 N                 -3.81057500    1.02337300    2.43292900
 C                 -3.48796900   -2.88460500   -1.02305500
 C                 -4.18600100   -2.52664900   -2.18507500
 C                 -4.11266400   -3.73074100   -0.09562500
 C                 -5.47778300   -3.00439800   -2.41664500
 H                 -3.71298500   -1.87624800   -2.91779400
 C                 -5.40513800   -4.20791700   -0.32354300
 H                 -3.58099800   -4.02060000    0.80805000
 C                 -6.09178900   -3.84579100   -1.48524300
 H                 -6.00288200   -2.72224200   -3.32568500
 H                 -5.87359300   -4.86487700    0.40474800
 H                 -7.09681300   -4.21837200   -1.66463500
 H                 -0.32570200    0.89106500   -0.88830000
 H                 -2.15908900    0.20198400   -1.66731500
 C                 -0.37312700   -2.43553800    3.97529300
 C                 -0.31829700   -1.20100900    3.05374700
 C                  0.06887400   -1.56295000    1.63462000
 C                  0.63055000   -2.74073300    1.33164100
 C                  0.95988500   -3.82495600    2.34557900
 C                  0.86920700   -3.31325600    3.78973200
 H                 -1.27195800   -3.02481600    3.74149200
 H                 -1.28276700   -0.67942800    3.07131200
 H                  0.88845600   -2.98245300    0.29722900
 H                  0.27053300   -4.67346400    2.20335500
 H                  1.76431000   -2.71869300    4.02267100
 H                  1.96367500   -4.22519000    2.14353700
 H                  0.85930800   -4.15813800    4.49013100
 H                 -0.46912000   -2.11105400    5.01945900
 H                  0.40452400   -0.47451000    3.45136700
 O                  1.72693000    2.15919600    2.68005600
 S                  0.41397200    2.54923200    2.13789100
 O                 -0.37052000    1.40181800    1.54467600
 O                 -0.42974800    3.42567800    2.95880800
 C                  0.82062200    3.58475900    0.64269300
 F                  1.36767500    4.74670300    1.01906100
 F                 -0.29429300    3.85018200   -0.06326000
 F                  1.68662400    2.95360800   -0.16689800

78  
IN41a  SCF Done:  E(UM06) =  -2593.36375341 
 O                 -5.26139500    1.92177300   -0.47759400
 C                 -4.12964900    1.78553400   -0.88187800
 C                 -2.92359900    1.38482500    0.00343100
 O                 -3.72301600    1.98135400   -2.13807700
 H                 -2.22370400    2.22686800   -0.02207300
 C                 -4.74716000    2.38488900   -3.09822500
 H                 -5.52715600    1.61828800   -3.10828200
 H                 -5.18779700    3.32354000   -2.75078600
 C                 -4.07444500    2.53514100   -4.44552400
 H                 -4.82406600    2.82475700   -5.19022800
 H                 -3.30113800    3.31007600   -4.41699400
 H                 -3.61767800    1.59290000   -4.76744800
 C                 -2.24802600    0.13713900   -0.56905900
 C                 -2.13910000   -1.07378400    0.08934400
 C                 -2.01682300   -2.37374000   -0.68755500
 H                 -1.40007600   -3.08035300   -0.12808900
 H                 -1.53015100   -2.18711500   -1.65235900
 H                 -2.48743000   -1.15399000    1.11449300
 C                  2.12723900   -0.86679000   -1.42055000
 C                  3.43692300   -1.09130200   -1.81453100
 C                  4.49941700   -0.65334200   -1.00496300
 C                  4.14953800   -0.00269800    0.18940400
 C                  2.81537600    0.17594000    0.52841900
 N                  1.81241200   -0.24674700   -0.26443700
 H                  1.29740000   -1.18874700   -2.04080500
 H                  3.62059300   -1.61675000   -2.74539900
 H                  4.90957300    0.38841700    0.85708700
 H                  2.53283300    0.68910500    1.43968200
 C                  5.91328200   -0.86092100   -1.39582100
 C                  6.90156400   -1.08906100   -0.42145000
 C                  6.29539200   -0.82889700   -2.74895300
 C                  8.23211000   -1.28166700   -0.79117000
 H                  6.62444400   -1.14136500    0.62745400
 C                  7.62780600   -1.01453800   -3.11547400
 H                  5.55211600   -0.63071500   -3.51574800
 C                  8.60039900   -1.24262900   -2.13850200
 H                  8.98081500   -1.46608000   -0.02566300
 H                  7.90700800   -0.97468200   -4.16484000
 H                  9.63824900   -1.38891600   -2.42514500
 Ni                -0.11064200   -0.11960100    0.20377700
 C                 -3.37400700    1.21797900    1.38877300
 N                 -3.72737700    1.06539800    2.48218100
 C                 -3.40010600   -2.96859200   -0.91697700
 C                 -4.14662200   -2.63711500   -2.05704300
 C                 -3.96060600   -3.84238200    0.02518200
 C                 -5.42188200   -3.17104300   -2.25368100
 H                 -3.72448800   -1.96230100   -2.79883500
 C                 -5.23687000   -4.37576000   -0.16799400
 H                 -3.39166600   -4.11017500    0.91281400
 C                 -5.97111400   -4.04182900   -1.30867300
 H                 -5.98504700   -2.90952400   -3.14591800
 H                 -5.65510800   -5.05438900    0.57091500
 H                 -6.96329100   -4.45824300   -1.46116200
 H                 -0.24818800    0.82024200   -1.00095600
 H                 -2.17534800    0.15170000   -1.64950100
 C                 -0.40752700   -2.20368400    4.07997000
 C                 -0.34136000   -1.01473100    3.10012500
 C                  0.08103300   -1.44140500    1.70907400
 C                  0.66613100   -2.62388000    1.47775900
 C                  0.97428500   -3.65712000    2.55011600
 C                  0.84566600   -3.07765500    3.96534000
 H                 -1.29603300   -2.81194000    3.85541500
 H                 -1.30859100   -0.49924900    3.07434100
 H                  0.95983500   -2.90958400    0.46439700
 H                  0.29300800   -4.51570200    2.43148800
 H                  1.73025500   -2.46431400    4.18945200
 H                  1.98472100   -4.06014300    2.39178700
 H                  0.82621700   -3.88786300    4.70536600
 H                 -0.53019300   -1.82903900    5.10434900
 H                  0.36911300   -0.26560900    3.47755900
 O                  1.72534100    2.47676500    2.49457000
 S                  0.39439800    2.75532400    1.92742600
 O                 -0.33430400    1.52054900    1.44909000
 O                 -0.48837300    3.66176400    2.67071500
 C                  0.75307900    3.67185500    0.34418800
 F                  1.21747300    4.89696000    0.61674800
 F                 -0.36488100    3.79862000   -0.39433000
 F                  1.67132200    3.02707900   -0.39390600

70   
IN42a  SCF Done:  E(UM06) =  -1631.78326302
 O                  3.72050900   -2.49851800   -1.89800100
 C                  4.18771900   -1.38969300   -1.75426000
 C                  3.50769000   -0.09394800   -2.23727800
 O                  5.36323900   -1.10734300   -1.19351600
 H                  4.07920300    0.24987000   -3.11044400
 C                  6.15582200   -2.24237800   -0.72173300
 H                  5.56660600   -2.78192300    0.02507100
 H                  6.33462000   -2.90796600   -1.57054700
 C                  7.44166900   -1.69031300   -0.14590800
 H                  8.05705200   -2.52128700    0.21605700
 H                  8.01309500   -1.14522600   -0.90465500
 H                  7.24278100   -1.01884900    0.69626200
 C                  3.52131000    1.06259300   -1.20324100
 H                  3.01776200    1.93675900   -1.62735700
 C                  2.99000400    0.74604100    0.16987600
 C                  2.54504600    1.70831100    1.02611500
 H                  2.52511900    2.74998100    0.72416700
 H                  2.42965500    1.49594300    2.08436400
 H                  3.15132400   -0.25980900    0.55230200
 C                 -1.54366200   -0.30833400   -1.02783500
 C                 -2.83682400   -0.73946800   -1.28215800
 C                 -3.80826200   -0.70931800   -0.26786700
 C                 -3.38884400   -0.23010000    0.98693700
 C                 -2.07852700    0.17424800    1.17799100
 N                 -1.16296700    0.14064600    0.18596600
 H                 -0.79194000   -0.32130400   -1.80839800
 H                 -3.08129800   -1.07600800   -2.28334500
 H                 -4.06862500   -0.19937000    1.83124700
 H                 -1.73404200    0.51919300    2.14453200
 C                 -5.19697100   -1.16206500   -0.50751900
 C                 -6.27489900   -0.56154500    0.16771800
 C                 -5.46512400   -2.20109800   -1.41751900
 C                 -7.58249900   -0.98573100   -0.06364500
 H                 -6.09372100    0.25961900    0.85483800
 C                 -6.77292800   -2.62920500   -1.64004900
 H                 -4.64618800   -2.69426200   -1.93284600
 C                 -7.83584600   -2.02211100   -0.96597600
 H                 -8.40432800   -0.50270200    0.45755200
 H                 -6.96110900   -3.44084600   -2.33735800
 H                 -8.85507200   -2.35456600   -1.14253500
 Ni                 0.65509700    0.70472600    0.44413900
 C                  2.15191100   -0.38948700   -2.70753600
 N                  1.06975500   -0.56657700   -3.08620200
 C                  0.86201200   -0.70682700    1.79737400
 C                  0.96141100   -2.04646400    1.39821500
 C                  0.88746000   -0.39270800    3.16131000
 C                  1.11561400   -3.05704500    2.35613300
 H                  0.92232700   -2.32118000    0.34596400
 C                  1.02930000   -1.40735400    4.11789200
 H                  0.79505300    0.63804900    3.49959700
 C                  1.14808200   -2.73935600    3.71624900
 H                  1.20086100   -4.09210700    2.03342300
 H                  1.04768900   -1.15063300    5.17457500
 H                  1.25979600   -3.52574600    4.45805400
 H                  4.57325700    1.34502100   -1.06743900
 C                 -0.44727400    4.85062300    1.09495600
 C                 -0.35315700    3.33803800    1.41003300
 C                  0.03219000    2.56411500    0.17948700
 C                 -0.03230500    3.01867900   -1.07193000
 C                 -0.48344400    4.43673800   -1.40185600
 C                 -1.20050900    5.09688200   -0.21653200
 H                  0.56768000    5.26381700    1.01690000
 H                  0.36769800    3.17510700    2.22142800
 H                  0.23795500    2.39179700   -1.92317800
 H                  0.39325600    5.03282400   -1.69883400
 H                 -2.21620200    4.68594200   -0.13174700
 H                 -1.13995500    4.40691400   -2.28141000
 H                 -1.30754700    6.17323600   -0.39831100
 H                 -0.93891000    5.36145900    1.93169900
 H                 -1.32105100    2.97401000    1.78360900

70   
TS24a  SCF Done:  E(UM06) =  -1631.78279705
 O                  4.06004900   -2.44521000   -0.67863300
 C                  4.32886000   -1.42898100   -1.28326500
 C                  3.33404400   -0.62326500   -2.13514900
 O                  5.52675400   -0.84512000   -1.32310500
 H                  3.75447000   -0.56654500   -3.14736300
 C                  6.60008800   -1.49597700   -0.57485900
 H                  6.29664200   -1.55879800    0.47398600
 H                  6.71666200   -2.51152300   -0.96341400
 C                  7.85158500   -0.66572100   -0.76076300
 H                  8.67687700   -1.13432600   -0.21351100
 H                  8.13183800   -0.60430400   -1.81769700
 H                  7.71526200    0.34947600   -0.37284300
 C                  3.15080600    0.83841100   -1.64471100
 H                  2.46369900    1.34740600   -2.32852200
 C                  2.73405500    1.04588000   -0.19912300
 C                  2.25612700    2.30999900    0.18507900
 H                  2.26599300    3.12173000   -0.53330700
 H                  2.31703600    2.61097100    1.22543300
 H                  3.23143600    0.44120200    0.55158800
 C                 -1.66963600   -0.19318900   -1.23639300
 C                 -2.98353000   -0.59770800   -1.41600700
 C                 -3.85040600   -0.68672500   -0.31326300
 C                 -3.30850400   -0.35119200    0.94099400
 C                 -1.98443500    0.04391700    1.04474100
 N                 -1.16912500    0.12488800   -0.02533400
 H                 -0.99075300   -0.12707600   -2.07867800
 H                 -3.32768500   -0.82113000   -2.41959300
 H                 -3.90420700   -0.41932400    1.84460300
 H                 -1.54398700    0.29070900    2.00392100
 C                 -5.26006400   -1.11257700   -0.46508300
 C                 -6.25908200   -0.60282700    0.38396100
 C                 -5.62800900   -2.03390000   -1.46245900
 C                 -7.58703500   -1.00060400    0.23657600
 H                 -6.00162300    0.12893300    1.14394200
 C                 -6.95559100   -2.43538800   -1.60284300
 H                 -4.86975300   -2.45912100   -2.11326700
 C                 -7.93961100   -1.91936500   -0.75547700
 H                 -8.34746900   -0.58860700    0.89420900
 H                 -7.22036600   -3.15575000   -2.37182600
 H                 -8.97441400   -2.23103400   -0.86761400
 Ni                 0.69379200    0.78994000    0.08252800
 C                  2.05405200   -1.32739100   -2.24334700
 N                  1.01690700   -1.83450900   -2.36062600
 C                  0.04799200    2.71052300    0.03978700
 C                 -0.43362900    3.27256600    1.22642500
 C                 -0.33442500    3.24733700   -1.19561400
 C                 -1.32848200    4.34768800    1.17512900
 H                 -0.12166100    2.88099100    2.19099200
 C                 -1.23535200    4.31719600   -1.24000300
 H                  0.05970700    2.84715900   -2.12728200
 C                 -1.73402500    4.86808600   -0.05618100
 H                 -1.70211700    4.77849500    2.10088600
 H                 -1.53744200    4.72395100   -2.20193300
 H                 -2.42531700    5.70552900   -0.09338300
 H                  4.12630600    1.32647000   -1.76910500
 C                  1.56118300   -2.70145400    2.55101800
 C                  1.07812000   -1.90834400    1.31569400
 C                  1.15079300   -0.42025000    1.55631800
 C                  1.34361300    0.13982600    2.75459900
 C                  1.44190100   -0.66923600    4.03958200
 C                  0.98445400   -2.12064100    3.84513600
 H                  2.65845700   -2.66719700    2.59311100
 H                  1.68448600   -2.19069800    0.44867900
 H                  1.42985400    1.22040400    2.86862500
 H                  2.48446600   -0.64351900    4.39383300
 H                 -0.11336800   -2.15452500    3.79890700
 H                  0.84837400   -0.17837300    4.82264100
 H                  1.28457200   -2.72672800    4.70856400
 H                  1.27901200   -3.75462800    2.43155600
 H                  0.04479800   -2.18874000    1.06571200

78   
TS25a  SCF Done:  E(UM06) =  -2593.37109561
 O                  5.85805700   -0.49429100   -0.18147900
 C                  5.17768700   -1.48855100   -0.05720600
 C                  4.44692200   -1.89851400    1.23050600
 O                  4.95509000   -2.39695500   -1.01378500
 H                  4.74985900   -2.92668000    1.46560200
 C                  5.58616100   -2.14550300   -2.30549100
 H                  5.25685900   -1.16716300   -2.66661100
 H                  6.66886900   -2.11033700   -2.15409700
 C                  5.17771800   -3.26460900   -3.23936400
 H                  5.64693000   -3.10588400   -4.21664200
 H                  5.50216900   -4.23820300   -2.85664000
 H                  4.09159400   -3.28571300   -3.38093100
 C                  2.88738400   -1.92355500    1.08151800
 H                  2.48500300   -2.28781400    2.02778400
 C                  2.32982400   -0.56355100    0.73003300
 C                  2.30701000   -0.12749200   -0.60137500
 H                  2.57721300   -0.82015300   -1.39217100
 H                  2.44011900    0.92429700   -0.82589600
 H                  2.36947100    0.19637000    1.50350600
 C                 -2.51006200    0.45976600    0.56632800
 C                 -3.89665600    0.40682000    0.59494200
 C                 -4.58819200   -0.50414900   -0.22064100
 C                 -3.80075200   -1.32378200   -1.04723400
 C                 -2.41858700   -1.20656400   -1.02853000
 N                 -1.77172300   -0.33364900   -0.23233800
 H                 -1.96186500    1.15193900    1.19160500
 H                 -4.42566300    1.06450800    1.27605900
 H                 -4.25428000   -2.03453300   -1.72922500
 H                 -1.80384000   -1.81333000   -1.68322300
 C                 -6.06762500   -0.59463500   -0.21162300
 C                 -6.71490700   -1.82275700   -0.43858600
 C                 -6.85508900    0.54643400    0.02612600
 C                 -8.10660800   -1.90673000   -0.42415900
 H                 -6.12837800   -2.72232800   -0.60185400
 C                 -8.24676800    0.46115000    0.03415000
 H                 -6.37783000    1.50985800    0.17946300
 C                 -8.87760200   -0.76538500   -0.18910700
 H                 -8.58879700   -2.86606100   -0.59142000
 H                 -8.83827100    1.35550700    0.20994600
 H                 -9.96216100   -0.83137500   -0.18018900
 Ni                 0.25924600   -0.21759200   -0.20018900
 C                  4.87394000   -1.05011500    2.34853800
 N                  5.18388100   -0.40602500    3.26185600
 C                  0.26729000    0.11423300   -2.17086400
 C                  0.01960600    1.36963200   -2.74079400
 C                  0.35923500   -0.99690000   -3.02504100
 C                 -0.15597900    1.50662000   -4.12353400
 H                 -0.04321100    2.25016000   -2.10859800
 C                  0.17841900   -0.86500400   -4.40822900
 H                  0.57869000   -1.98645600   -2.62278500
 C                 -0.08083900    0.39076800   -4.96157900
 H                 -0.35260700    2.49057100   -4.54458300
 H                  0.24952700   -1.74154800   -5.04907100
 H                 -0.21555500    0.50048500   -6.03481600
 H                  2.65777800   -2.65725500    0.30415600
 C                 -0.30375300   -3.34962100    2.78459800
 C                 -0.23205300   -2.58323300    1.44736700
 C                  0.16746400   -1.13283700    1.64466100
 C                  0.12433100   -0.53028700    2.83703800
 C                 -0.39413800   -1.19479300    4.09812400
 C                 -1.08445000   -2.53778400    3.82364200
 H                  0.71347800   -3.53898600    3.15526200
 H                  0.46295500   -3.09333100    0.76602500
 H                  0.49357600    0.48621900    2.95574900
 H                  0.45430300   -1.33735300    4.78715200
 H                 -2.10004000   -2.35624700    3.44404400
 H                 -1.07914100   -0.50944400    4.61637700
 H                 -1.19185600   -3.10412700    4.75696000
 H                 -0.77218000   -4.32826200    2.61963000
 H                 -1.21322700   -2.63104600    0.95583300
 O                  1.80530700    2.41074800    2.08785200
 S                  0.67812300    2.87817500    1.25846400
 O                  0.11786400    1.83299800    0.32803200
 O                 -0.36483400    3.67239300    1.92489900
 C                  1.45972000    4.05181500    0.04595800
 F                  2.00395900    5.09208900    0.68954700
 F                  0.54487500    4.51739900   -0.81956800
 F                  2.42592000    3.43481700   -0.65646100

78   
IN43a  SCF Done:  E(UM06) =  -2593.43039034
 O                 -5.55526800    0.10916900    0.23435300
 C                 -5.15782700   -0.96416900   -0.16412700
 C                 -4.76224100   -1.27578600   -1.61585600
 O                 -5.04079800   -2.06668900    0.58506700
 H                 -5.46609700   -2.04596800   -1.96051800
 C                 -5.38378000   -1.93296100    1.99456300
 H                 -4.74818600   -1.15777800    2.43224500
 H                 -6.42525700   -1.60614200    2.06628800
 C                 -5.16416300   -3.28174600    2.64657000
 H                 -5.41886000   -3.21392400    3.71003600
 H                 -5.79711200   -4.05017100    2.18969100
 H                 -4.11724500   -3.59366100    2.56409400
 C                 -3.33717900   -1.87582300   -1.79338800
 H                 -3.23744700   -2.14417100   -2.85201800
 C                 -2.15378400   -0.96076000   -1.39502900
 C                 -1.98567300   -0.78707700    0.11841000
 H                 -2.11149000   -1.72259800    0.66727700
 H                 -2.60280000   -0.00267900    0.55667500
 H                 -2.31401900    0.02735900   -1.83818900
 C                  2.68010000    0.85254000   -0.38500500
 C                  4.06754100    0.89676700   -0.42071200
 C                  4.82172500   -0.14800700    0.13884200
 C                  4.09600500   -1.19940800    0.72521700
 C                  2.70890600   -1.16980500    0.72075500
 N                  1.99595800   -0.16779900    0.16896000
 H                  2.08214200    1.65210200   -0.80482500
 H                  4.55057900    1.73848900   -0.90491700
 H                  4.60251000   -2.02828000    1.20748000
 H                  2.14102200   -1.96621600    1.19011000
 C                  6.30358200   -0.14335500    0.11287200
 C                  7.02302900   -1.34814600    0.01510500
 C                  7.02080900    1.06469400    0.18073200
 C                  8.41691200   -1.34370200   -0.01896800
 H                  6.48978600   -2.29131500   -0.06186500
 C                  8.41487900    1.06614700    0.15327800
 H                  6.48731300    2.00533900    0.28110800
 C                  9.11790500   -0.13706900    0.05132800
 H                  8.95529500   -2.28350400   -0.10644200
 H                  8.95219100    2.00841400    0.21693300
 H                 10.20425800   -0.13440500    0.02683500
 Ni                -0.09267800   -0.25856600    0.17909200
 C                 -4.98023800   -0.10071200   -2.46786000
 N                 -5.14709000    0.79036300   -3.19157700
 C                 -0.29817200   -0.43537500    2.08434600
 C                 -0.30839300    0.71664300    2.88011900
 C                 -0.28050400   -1.69543300    2.69780200
 C                 -0.27491700    0.60414300    4.27560700
 H                 -0.33777100    1.70071600    2.42406300
 C                 -0.23786800   -1.80227400    4.09372600
 H                 -0.30224200   -2.60545600    2.10154800
 C                 -0.23575400   -0.65229600    4.88577100
 H                 -0.28015900    1.50594700    4.88374000
 H                 -0.21531300   -2.78651100    4.55628400
 H                 -0.21116900   -0.73401900    5.96936700
 H                 -3.31957200   -2.80632500   -1.21926400
 C                  0.61867000   -3.42793000   -2.74345400
 C                 -0.44230600   -2.94592000   -1.74082600
 C                 -0.82018400   -1.48506800   -1.95503000
 C                 -0.00550900   -0.65148900   -2.64343400
 C                  1.30207600   -1.05485500   -3.27492800
 C                  1.78819600   -2.44259000   -2.83354600
 H                  0.15292500   -3.53069500   -3.73362000
 H                 -1.33620900   -3.57444000   -1.82410700
 H                 -0.33999600    0.36834700   -2.82794400
 H                  1.16270500   -1.03300500   -4.36750300
 H                  2.27209400   -2.36669400   -1.85102000
 H                  2.06373200   -0.29197400   -3.06595600
 H                  2.55017400   -2.81036400   -3.53107200
 H                  0.97318700   -4.42483800   -2.45462300
 H                 -0.07644500   -3.09576800   -0.71316100
 O                 -1.70226500    2.39502200   -1.97530800
 S                 -0.82880400    2.88437700   -0.89549500
 O                 -0.14197100    1.79003300   -0.11059200
 O                  0.08147700    3.99504900   -1.20942300
 C                 -1.99000400    3.57262200    0.38348900
 F                 -2.68211500    4.60016600   -0.12298100
 F                 -1.30220200    4.00712900    1.45239400
 F                 -2.85670300    2.63432300    0.79436100

55   
TS26a  SCF Done:  E(UM06) =  -1398.04496429 
 O                  1.15950100    1.66908400    1.67964700
 C                  1.35148100    2.32962600    0.67809400
 C                  2.76679000    2.45086400    0.06682700
 O                  0.32490500    2.98652500    0.12175600
 H                  2.74051100    2.95126300   -0.90417500
 C                  0.46045800    3.83027900   -1.05708000
 H                  1.20898100    4.60478100   -0.86183700
 H                  0.78540600    3.21391900   -1.90102000
 C                 -0.89971600    4.44310200   -1.32228100
 H                 -0.83859900    5.08892900   -2.20518500
 H                 -1.64871500    3.66710100   -1.51266000
 H                 -1.22885000    5.04948100   -0.47200200
 C                  3.40181200    1.04415800   -0.11852200
 H                  4.46268500    1.20730400   -0.36508000
 H                  3.37785900    0.53295400    0.84637100
 C                  2.69208000    0.25072400   -1.20236900
 C                  2.82110000   -1.20171000   -1.29299000
 H                  2.91331200   -1.56748400   -2.31629100
 H                  1.48936800   -2.04501700   -1.04650100
 H                  2.71267000    0.75064000   -2.17508500
 C                 -1.53294900   -0.06316100    0.59447400
 C                 -2.89540900   -0.07054300    0.85802700
 C                 -3.78447700   -0.70380800   -0.02664300
 C                 -3.21382300   -1.30744000   -1.16131300
 C                 -1.84216800   -1.26392200   -1.35680900
 N                 -0.99512300   -0.65203400   -0.49790300
 H                 -0.83720500    0.43111300    1.26452600
 H                 -3.25303500    0.40130900    1.76690600
 H                 -3.83284000   -1.79735900   -1.90513900
 H                 -1.38834400   -1.73150900   -2.22371400
 C                 -5.24486800   -0.73549400    0.22286500
 C                 -6.01954100   -1.83887400   -0.17880200
 C                 -5.88715400    0.33703700    0.86786400
 C                 -7.39287800   -1.86917400    0.06086000
 H                 -5.54189300   -2.68918500   -0.65690000
 C                 -7.26164200    0.30749000    1.10054400
 H                 -5.31296100    1.20943100    1.16600500
 C                 -8.01941500   -0.79596400    0.69967300
 H                 -7.97264800   -2.73530800   -0.24657300
 H                 -7.74157500    1.14992600    1.59120800
 H                 -9.08998500   -0.81949300    0.88427900
 Ni                 0.92679800   -0.61004900   -0.84485100
 C                  3.57968500    3.28727600    0.95888400
 N                  4.23313900    3.93944600    1.66310800
 C                  3.71017500   -1.96994400   -0.35412600
 C                  4.94782600   -2.43685000   -0.82602900
 C                  3.37232700   -2.21750400    0.98512400
 C                  5.82424800   -3.12398500    0.01656700
 H                  5.22506200   -2.26020400   -1.86319500
 C                  4.24880200   -2.90069000    1.83101700
 H                  2.40882000   -1.87868300    1.35864800
 C                  5.47889200   -3.35703600    1.35030400
 H                  6.77535700   -3.48053900   -0.37129500
 H                  3.96604500   -3.08203300    2.86506200
 H                  6.15903700   -3.89345200    2.00685600

55   
IN44a  SCF Done:  E(UM06) =  -1398.05434056
 O                  0.96039700    1.17538100    1.53312500
 C                  0.61575900    1.98211400    0.69591900
 C                  1.62678500    2.60024000   -0.30337900
 O                 -0.65966700    2.38252700    0.65286100
 H                  1.15462400    2.70643100   -1.28688400
 C                 -1.17226900    3.32835300   -0.33030000
 H                 -0.58911400    4.25253200   -0.28689000
 H                 -1.07926500    2.88894600   -1.32846700
 C                 -2.62286800    3.58914900    0.02023400
 H                 -3.04586300    4.29644400   -0.70161200
 H                 -3.20818800    2.66490800   -0.01597200
 H                 -2.71051600    4.02326100    1.02154500
 C                  2.91009600    1.74281200   -0.43935900
 H                  3.69661100    2.40205500   -0.83234000
 H                  3.22802200    1.43222000    0.55481200
 C                  2.77993300    0.58300700   -1.40906500
 C                  3.48065100   -0.63497100   -1.33331900
 H                  3.74552400   -1.09072800   -2.28321000
 H                  1.44741700   -2.23515200   -2.15749500
 H                  2.54451800    0.90786700   -2.42536800
 C                 -0.96109900   -1.23849700    0.55345500
 C                 -2.31489400   -1.32102600    0.85162800
 C                 -3.27047000   -1.01860900   -0.13173400
 C                 -2.77568000   -0.64902500   -1.39588400
 C                 -1.40718800   -0.60114500   -1.61722600
 N                 -0.49759800   -0.88528500   -0.66210400
 H                 -0.21443800   -1.46514900    1.30635300
 H                 -2.61526000   -1.63872200    1.84426300
 H                 -3.44898800   -0.38389300   -2.20413000
 H                 -1.00992300   -0.33221300   -2.59091800
 C                 -4.72470200   -1.08416500    0.14832000
 C                 -5.63336400   -1.47658400   -0.85085900
 C                 -5.22548500   -0.75367800    1.42057500
 C                 -7.00061000   -1.53965500   -0.58387200
 H                 -5.26620900   -1.76086400   -1.83277900
 C                 -6.59370900   -0.81129200    1.68340300
 H                 -4.54402600   -0.42591600    2.20033500
 C                 -7.48609800   -1.20575900    0.68316500
 H                 -7.68635800   -1.85606500   -1.36516000
 H                 -6.96293200   -0.54266900    2.66949300
 H                 -8.55186800   -1.25292300    0.88975600
 Ni                 1.46702900   -0.99998700   -1.12588200
 C                  1.95969700    3.95363800    0.16313400
 N                  2.23492500    5.01736600    0.53863300
 C                  4.23791600   -1.20051700   -0.19070100
 C                  5.37448300   -1.98352600   -0.47305200
 C                  3.87055900   -1.03864600    1.16157900
 C                  6.13191300   -2.55635200    0.54810600
 H                  5.66501200   -2.13690600   -1.50989500
 C                  4.62769400   -1.61474600    2.18225600
 H                  2.97963500   -0.47361900    1.41958600
 C                  5.76407200   -2.37151000    1.88338000
 H                  7.00775500   -3.15051100    0.29973100
 H                  4.32288800   -1.47581800    3.21654600
 H                  6.35026300   -2.81937400    2.68139500

55   
IN45a  SCF Done:  E(UM06) =  -1398.05814775
 O                 -2.07081100   -0.90705100    0.99356300
 C                 -3.08548700   -1.40922500    0.53342100
 C                 -4.23974000   -0.53966900   -0.01913500
 O                 -3.20612800   -2.73261200    0.53239500
 H                 -4.55989800   -0.95773200   -0.98160500
 C                 -4.31447500   -3.43906200   -0.10634100
 H                 -5.25473000   -3.12573500    0.35515700
 H                 -4.32419100   -3.18199500   -1.16969900
 C                 -4.07082800   -4.91932100    0.09852400
 H                 -4.88280000   -5.48347500   -0.37333400
 H                 -3.12442000   -5.22730800   -0.35755600
 H                 -4.04957000   -5.17008400    1.16410400
 C                 -3.80943200    0.93480100   -0.23160000
 H                 -4.71357300    1.49254400   -0.51092000
 H                 -3.46311900    1.34656400    0.71584200
 C                 -2.78979300    1.07706600   -1.34304900
 C                 -1.68501800    1.94847000   -1.37619600
 H                 -1.34112400    2.21594000   -2.37567100
 H                 -1.39341800   -1.15975400   -2.21033000
 H                 -3.18553700    0.79723100   -2.31748000
 C                  1.35405000   -0.42002400    0.58173100
 C                  2.69855700   -0.60327700    0.87899400
 C                  3.64450000   -0.66113900   -0.15738700
 C                  3.14964600   -0.52656300   -1.46649800
 C                  1.79036000   -0.35012300   -1.67999800
 N                  0.89023000   -0.29373200   -0.67736400
 H                  0.61353600   -0.36971700    1.37319800
 H                  3.00135800   -0.67835000    1.91793000
 H                  3.81361800   -0.58460000   -2.32232900
 H                  1.39011700   -0.26360000   -2.68492400
 C                  5.08926900   -0.85778900    0.11191300
 C                  6.06087600   -0.26256500   -0.71271100
 C                  5.51864200   -1.64487500    1.19549100
 C                  7.41964000   -0.44690400   -0.45888800
 H                  5.75251300    0.36806800   -1.54163000
 C                  6.87790200   -1.83281700    1.44412000
 H                  4.78580200   -2.13362700    1.83092800
 C                  7.83334700   -1.23372900    0.61910500
 H                  8.15560600    0.02900700   -1.10135100
 H                  7.19023800   -2.45299300    2.28001900
 H                  8.89233000   -1.37927200    0.81465100
 Ni                -1.08192100   -0.02697800   -1.10639500
 C                 -5.38735300   -0.61483100    0.89494900
 N                 -6.28946300   -0.65273300    1.62485400
 C                 -1.16622300    2.86017100   -0.32776200
 C                 -0.60320000    4.08458500   -0.74409600
 C                 -1.17375200    2.58656800    1.05687600
 C                 -0.09978400    5.00506100    0.17441200
 H                 -0.57301200    4.31601900   -1.80651000
 C                 -0.67071800    3.50898400    1.97509000
 H                 -1.54533600    1.63429100    1.42117900
 C                 -0.13566500    4.72536900    1.54291500
 H                  0.32106200    5.94244600   -0.18092000
 H                 -0.68952300    3.26887100    3.03538200
 H                  0.25607400    5.44023000    2.26156200

55   
TS27a  SCF Done:  E(UM06) =  -1398.04871160 
 O                 -2.71482900   -1.17866300    1.78722000
 C                 -3.01167200   -1.89608500    0.85602400
 C                 -4.02255500   -1.43417100   -0.22930200
 O                 -2.50810100   -3.13557700    0.79175100
 H                 -3.85943600   -1.97882100   -1.16470300
 C                 -2.82407200   -4.06696800   -0.27929900
 H                 -3.90957300   -4.19186400   -0.34572400
 H                 -2.44724700   -3.66315900   -1.22460200
 C                 -2.14701400   -5.37972400    0.05906600
 H                 -2.35755300   -6.10901900   -0.73097200
 H                 -1.06182000   -5.25240900    0.13224400
 H                 -2.51953800   -5.77960700    1.00784000
 C                 -3.89473600    0.08504600   -0.49770700
 H                 -4.80482100    0.42404400   -1.00666700
 H                 -3.84955500    0.60029700    0.46043900
 C                 -2.71683000    0.44308300   -1.40674600
 C                 -2.11620300    1.76881800   -1.40449100
 H                 -1.96704100    2.19893700   -2.39542100
 H                 -1.79913100   -0.76408900   -1.08807900
 H                 -2.90844100    0.09422200   -2.42369100
 C                  1.64194800   -0.03598900    0.60467600
 C                  2.99333300   -0.15346000    0.89195100
 C                  3.93666900   -0.18645700   -0.14989500
 C                  3.42890900   -0.09605500   -1.45848700
 C                  2.06389700    0.01960100   -1.66850800
 N                  1.16472300    0.05305100   -0.65794400
 H                  0.90378200   -0.00712200    1.39881500
 H                  3.30485300   -0.19704700    1.92977200
 H                  4.08937400   -0.13800600   -2.31786200
 H                  1.65840000    0.08207200   -2.67274300
 C                  5.38846600   -0.31304400    0.11573200
 C                  6.33041600    0.29323400   -0.73529000
 C                  5.85577400   -1.04246700    1.22417400
 C                  7.69665500    0.17540600   -0.48326900
 H                  5.99237600    0.88186000   -1.58314300
 C                  7.22270000   -1.16437200    1.47048700
 H                  5.14789800   -1.53826200    1.88195400
 C                  8.14810200   -0.55516800    0.61899200
 H                  8.40879500    0.65954300   -1.14601000
 H                  7.56484000   -1.74062900    2.32583000
 H                  9.21311700   -0.64868400    0.81330500
 Ni                -0.72311500    0.35371900   -1.00847100
 C                 -5.37088800   -1.77630100    0.23899000
 N                 -6.43702300   -2.04716100    0.61145500
 C                 -2.14523700    2.76846900   -0.32693600
 C                 -2.10217700    4.14249700   -0.66741600
 C                 -2.16743900    2.45929200    1.05655100
 C                 -2.09340700    5.14157900    0.30337300
 H                 -2.07920800    4.41999000   -1.71970200
 C                 -2.16809500    3.46308500    2.02571000
 H                 -2.16752900    1.42173200    1.37869100
 C                 -2.13240100    4.81270600    1.66270600
 H                 -2.06168300    6.18479500   -0.00382000
 H                 -2.18860200    3.18373600    3.07704900
 H                 -2.13037000    5.59072200    2.42152800

55   
IN46a  SCF Done:  E(UM06) =  -1398.08128807
 O                 -1.38225100   -1.55549100   -0.37346700
 C                 -2.34591300   -2.26136500   -0.11241400
 C                 -3.53543600   -1.76749500    0.73859300
 O                 -2.34621400   -3.50605800   -0.57642700
 H                 -4.46193100   -2.13420100    0.27974600
 C                 -3.45384100   -4.44208200   -0.39093100
 H                 -3.64211400   -4.56973700    0.67828700
 H                 -4.34569800   -4.02912900   -0.87207500
 C                 -3.03742800   -5.74811700   -1.03375600
 H                 -3.84886400   -6.47545800   -0.92133400
 H                 -2.83795300   -5.61427400   -2.10190300
 H                 -2.14100000   -6.15347500   -0.55350400
 C                 -3.61291000   -0.22441900    0.84001500
 H                 -4.44793700   -0.00255700    1.51340700
 H                 -2.70213300    0.14182400    1.32316700
 C                 -3.81098500    0.45757300   -0.54331900
 C                 -2.65522400    1.35529700   -1.01995800
 H                 -2.70692200    1.42278300   -2.11810400
 H                 -3.95812700   -0.32572900   -1.29987500
 H                 -4.76460400    1.01157100   -0.51150600
 C                  1.87793500    1.31689700   -0.15438500
 C                  3.25210900    1.22193000    0.00968400
 C                  3.88148400   -0.03399600   -0.03506500
 C                  3.04540100   -1.14333600   -0.24750900
 C                  1.67767100   -0.96670100   -0.40289000
 N                  1.08007900    0.24437700   -0.36107800
 H                  1.38311500    2.28276500   -0.12838800
 H                  3.82773900    2.13078900    0.14926400
 H                  3.44881200   -2.15014000   -0.27107600
 H                  1.01914000   -1.81377500   -0.55817400
 C                  5.34718800   -0.17874400    0.13214500
 C                  6.05542600   -1.17855800   -0.55893000
 C                  6.06185600    0.68215200    0.98465900
 C                  7.43491200   -1.31098100   -0.40320900
 H                  5.52895300   -1.83932000   -1.24179500
 C                  7.44043400    0.54433400    1.14340700
 H                  5.53272200    1.44677100    1.54622400
 C                  8.13262200   -0.45141900    0.44929500
 H                  7.96567100   -2.08334100   -0.95341600
 H                  7.97307600    1.21265400    1.81467500
 H                  9.20720000   -0.55677200    0.57187000
 Ni                -0.85915900    0.53771700   -0.63989800
 C                 -3.44318000   -2.37758600    2.07292700
 N                 -3.36584900   -2.83620300    3.13685500
 C                 -2.64308400    2.74856400   -0.48399800
 C                 -1.97825200    3.77885200   -1.19707100
 C                 -3.26288000    3.13349200    0.72761900
 C                 -1.91671500    5.08733300   -0.72579300
 H                 -1.50321100    3.53113900   -2.14604800
 C                 -3.19874000    4.44666000    1.20383600
 H                 -3.80582800    2.39679700    1.31322600
 C                 -2.52421400    5.43721200    0.48764600
 H                 -1.39764500    5.84363000   -1.31171300
 H                 -3.68957700    4.69534900    2.14310600
 H                 -2.47774600    6.45797000    0.85821100

78    
TS28a   SCF Done:  E(UM06) =  -2593.38001431
 O                 -5.04059300    2.52269200   -1.13486600
 C                 -4.14710600    3.17683500   -0.64156500
 C                 -3.57022100    2.96460600    0.76509000
 O                 -3.49776600    4.17757200   -1.24728300
 H                 -3.43643700    3.94907300    1.22708500
 C                 -3.90234400    4.48372200   -2.61427000
 H                 -3.78092000    3.58192200   -3.22146900
 H                 -4.96271200    4.75198300   -2.60544500
 C                 -3.03200700    5.62204200   -3.10253100
 H                 -3.31609600    5.87840100   -4.12914000
 H                 -3.16021800    6.51260600   -2.47811600
 H                 -1.97334300    5.34055800   -3.09938700
 C                 -2.15218500    2.27835500    0.71529300
 C                 -2.21515700    0.76429100    0.61855000
 C                 -2.36342600    0.15438600   -0.64620500
 H                 -2.23052400    0.78683600   -1.52101500
 H                 -2.62076100    0.25632400    1.48642100
 C                  2.11249400    1.05643600   -1.04656900
 C                  3.44080600    1.35775200   -1.30288100
 C                  4.44621700    0.89233800   -0.43719400
 C                  4.02109900    0.13454100    0.66593900
 C                  2.67080900   -0.11402600    0.86821100
 N                  1.71902100    0.33778300    0.02758100
 H                  1.32843700    1.38498900   -1.71929000
 H                  3.68515400    1.92417300   -2.19488800
 H                  4.73251600   -0.24542800    1.39078400
 H                  2.32966100   -0.69070000    1.71585100
 C                  5.87948400    1.18250700   -0.67786800
 C                  6.86911100    0.24607400   -0.32816000
 C                  6.27935800    2.39983200   -1.25826100
 C                  8.21738800    0.51857000   -0.55633300
 H                  6.58126700   -0.70995000    0.09942300
 C                  7.62889200    2.67299000   -1.47829100
 H                  5.53511900    3.14883700   -1.51318100
 C                  8.60234300    1.73309800   -1.13001100
 H                  8.96714000   -0.22128500   -0.28986100
 H                  7.92011200    3.62341000   -1.91720700
 H                  9.65358200    1.94559800   -1.30455900
 Ni                -0.23606500    0.07138900    0.36461900
 C                 -4.52067700    2.21531800    1.59146800
 N                 -5.24910900    1.61604500    2.26671800
 H                 -0.52390900   -0.18616200   -1.12010000
 H                 -1.63153800    2.70081900   -0.15049500
 C                 -4.61732300   -2.99888100   -0.27026900
 C                 -3.60734600   -1.95042200    0.22314700
 C                 -3.02981700   -1.12826000   -0.91401200
 C                 -3.17062500   -1.50350600   -2.20382300
 C                 -3.84473500   -2.76661300   -2.65515200
 C                 -4.08647700   -3.74631100   -1.49824600
 H                 -5.56363000   -2.50328200   -0.52973200
 H                 -4.09847100   -1.28633000    0.94579900
 H                 -2.75831700   -0.86365500   -2.98485900
 H                 -4.79838100   -2.50356500   -3.14137900
 H                 -3.14027400   -4.24039100   -1.24054500
 H                 -3.23645500   -3.23278900   -3.44285800
 H                 -4.78565200   -4.53099000   -1.81094300
 H                 -4.83873400   -3.69970600    0.54340400
 H                 -2.78718300   -2.44090900    0.76090700
 O                 -0.27673300   -4.42601100    0.94031500
 S                  0.45416100   -3.21801900    0.53243000
 O                 -0.40047600   -1.97923300    0.66005400
 O                  1.83450300   -3.06015800    1.01962100
 C                  0.65040900   -3.40900400   -1.30920500
 F                  1.31768500   -4.53899700   -1.58308400
 F                  1.33835000   -2.37936400   -1.83415600
 F                 -0.54443000   -3.46568600   -1.91872100
 C                 -0.39255000   -0.09811600    4.65730200
 C                 -0.56424700   -0.38219900    3.29661800
 C                 -0.09626300    0.49592700    2.30788100
 C                  0.53564400    1.67849500    2.72731100
 C                  0.70661800    1.97118700    4.08683200
 C                  0.24258300    1.08046000    5.05752400
 H                 -0.75974900   -0.79946700    5.40388800
 H                 -1.05840300   -1.30687900    3.00985000
 H                  0.91469100    2.39011100    1.99389000
 H                  1.20573500    2.89165800    4.38332000
 H                  0.37395200    1.30207100    6.11387800
 H                 -1.61221200    2.58773100    1.61065600
 
78    
IN47a    SCF Done:  E(UM06) =  -2593.38108191
 O                  5.38318400   -2.23803000   -0.81345100
 C                  4.32862200   -2.71077900   -1.17720700
 C                  3.29002800   -3.36172900   -0.25243500
 O                  3.88910400   -2.73633400   -2.44016100
 H                  3.04866200   -4.35042200   -0.66232200
 C                  4.76058100   -2.13551100   -3.44432000
 H                  4.94836600   -1.09598100   -3.16077300
 H                  5.71350200   -2.67227600   -3.43465000
 C                  4.05948700   -2.24619300   -4.78141000
 H                  4.69360200   -1.80407600   -5.55782700
 H                  3.87375800   -3.29298600   -5.04451100
 H                  3.10364300   -1.71094000   -4.77373800
 C                  1.95005500   -2.55067000   -0.19366400
 C                  2.14177400   -1.13645100    0.32306800
 C                  2.43960200   -0.10173500   -0.56982000
 H                  2.33483900   -0.31606700   -1.63062400
 H                  2.48250700   -1.05347200    1.34980500
 C                 -2.24048900   -1.16776500   -1.11367600
 C                 -3.58969200   -1.33609300   -1.38549700
 C                 -4.55384500   -0.71150200   -0.57512500
 C                 -4.06979900    0.05806700    0.49579800
 C                 -2.70473100    0.17342700    0.71478900
 N                 -1.79706700   -0.42817500   -0.07768700
 H                 -1.48314700   -1.61829200   -1.74589300
 H                 -3.87852200   -1.92426800   -2.24965700
 H                 -4.74840200    0.55424500    1.18084700
 H                 -2.31351400    0.75930800    1.53639100
 C                 -6.00462000   -0.85225600   -0.84175900
 C                 -6.89042400    0.20500800   -0.56607800
 C                 -6.52434000   -2.04443200   -1.37734200
 C                 -8.25483400    0.07310400   -0.82139500
 H                 -6.50750800    1.14327500   -0.17555900
 C                 -7.89011500   -2.17637700   -1.62496100
 H                 -5.86108000   -2.88100100   -1.57756600
 C                 -8.75976600   -1.11788900   -1.34956600
 H                 -8.92295000    0.90397100   -0.61190700
 H                 -8.27555500   -3.10864000   -2.02869400
 H                 -9.82363000   -1.22036200   -1.54564200
 Ni                 0.14854800   -0.29033600    0.29498000
 C                  3.85622300   -3.56283200    1.08543100
 N                  4.26254700   -3.73458300    2.15815100
 H                  0.33303100    0.23948500   -1.12731600
 H                  1.53751900   -2.54580800   -1.20740300
 C                  4.58429000    2.58400600    1.22744300
 C                  3.48935900    1.50573500    1.17106100
 C                  3.11030500    1.15216200   -0.25399300
 C                  3.43924500    1.95420000   -1.29525600
 C                  4.17611000    3.25322500   -1.16939200
 C                  4.26444500    3.74718200    0.28183200
 H                  5.54964900    2.13854700    0.94737300
 H                  3.83421300    0.60788100    1.69829100
 H                  3.15467400    1.64849700   -2.30219400
 H                  5.18400900    3.12082800   -1.59654900
 H                  3.30247700    4.18723700    0.57051200
 H                  3.68739400    4.00072100   -1.81004300
 H                  5.02342600    4.53454400    0.36213600
 H                  4.68738800    2.94275100    2.25839300
 H                  2.59206200    1.85324200    1.69776500
 O                  0.75962500    4.02259900    1.14349300
 S                 -0.33304100    3.07622400    0.86981900
 O                  0.07248000    1.63907300    1.08213100
 O                 -1.65260100    3.38418800    1.44665300
 C                 -0.61796600    3.24225300   -0.96546200
 F                 -0.99798900    4.49839700   -1.24112800
 F                 -1.58621400    2.41132900   -1.38657600
 F                  0.49611400    2.97942000   -1.66716600
 C                  0.14795100   -1.12412200    4.51835400
 C                  0.34784800   -0.51565700    3.27279300
 C                 -0.03696600   -1.15430400    2.08424800
 C                 -0.62725400   -2.42432200    2.18425700
 C                 -0.82745800   -3.04043500    3.42683800
 C                 -0.43829500   -2.39009300    4.59975900
 H                  0.45377500   -0.60659600    5.42549300
 H                  0.80069900    0.47201900    3.23691100
 H                 -0.95582000   -2.95279000    1.28910200
 H                 -1.29039000   -4.02413600    3.47484800
 H                 -0.59113300   -2.86335900    5.56665700
 H                  1.26987000   -3.11354600    0.44919100
 
78 
IN48a    SCF Done:  E(UM06) =  -2593.37906557 
 O                 -5.02258400   -1.97730200   -2.16339200
 C                 -4.26856300   -2.72786000   -1.58311500
 C                 -2.81522300   -3.00094600   -1.99780900
 O                 -4.55662500   -3.41146400   -0.47275900
 H                 -2.62316200   -4.07699800   -1.91637400
 C                 -5.89044400   -3.21447800    0.08614200
 H                 -5.99416100   -2.16029400    0.35987300
 H                 -6.62483900   -3.44326400   -0.69109300
 C                 -6.02264300   -4.13020000    1.28402300
 H                 -7.01536300   -3.99909400    1.72875300
 H                 -5.91308700   -5.18024800    0.99259100
 H                 -5.27158200   -3.89682400    2.04640600
 C                 -1.80827300   -2.27798700   -1.04126700
 C                 -2.04402800   -0.77880600   -0.98774000
 C                 -2.60054000   -0.17943600    0.13418500
 H                 -2.71105200   -0.79163200    1.02454100
 H                 -2.13212800   -0.27771100   -1.94599700
 C                  2.33012000   -1.15078000   -1.06268300
 C                  3.68016500   -1.45127300   -1.14793800
 C                  4.56096000   -1.03382400   -0.13500700
 C                  3.99147700   -0.33339000    0.94038100
 C                  2.62693600   -0.08330400    0.96948000
 N                  1.79859900   -0.47668100   -0.01915800
 H                  1.64465400   -1.44375000   -1.84847900
 H                  4.03576700   -2.01506700   -2.00334400
 H                  4.60463400    0.04316300    1.75165100
 H                  2.17614500    0.46056900    1.78784700
 C                  6.01449700   -1.31179200   -0.20320700
 C                  6.75542700   -1.55173600    0.96786800
 C                  6.68256200   -1.33669500   -1.44079300
 C                  8.12323500   -1.81418600    0.90161500
 H                  6.25519100   -1.55791500    1.93193000
 C                  8.05211900   -1.59063400   -1.50339500
 H                  6.13564100   -1.12651900   -2.35526600
 C                  8.77660900   -1.83273400   -0.33339200
 H                  8.67785500   -2.00819900    1.81563400
 H                  8.55453500   -1.59314600   -2.46682700
 H                  9.84338600   -2.03322200   -0.38365200
 Ni                -0.16174100   -0.10675200    0.05380900
 C                 -2.59985100   -2.61106500   -3.39476900
 N                 -2.38473200   -2.30679100   -4.49327400
 H                 -0.11229600    0.09542800   -1.44862600
 H                 -1.92698200   -2.72067000   -0.04903700
 C                 -4.31284900    3.14678900   -0.90435400
 C                 -3.27867300    2.01744600   -1.04251000
 C                 -3.22265100    1.13460800    0.18842100
 C                 -3.77926800    1.51505500    1.36443500
 C                 -4.46665900    2.82871100    1.59119200
 C                 -4.20496300    3.83484000    0.46094900
 H                 -5.32411300    2.73151000   -1.02136800
 H                 -3.52141000    1.40856400   -1.92285700
 H                 -3.72933800    0.83273800    2.21253100
 H                 -5.54853700    2.64362000    1.69820200
 H                 -3.19724100    4.25502500    0.57527300
 H                 -4.14690300    3.23525200    2.56077100
 H                 -4.91224800    4.66965900    0.53319000
 H                 -4.17211100    3.87155800   -1.71494000
 H                 -2.28132600    2.43744800   -1.22434600
 O                  1.88618400    2.99638100    1.09396700
 S                  0.64051900    3.14166600    0.32329300
 O                 -0.25797800    1.92853000    0.35690100
 O                 -0.12386200    4.38601500    0.49432600
 C                  1.19857000    3.20120300   -1.45138000
 F                  1.94195100    4.29589300   -1.66371600
 F                  0.13910600    3.23955400   -2.27640300
 F                  1.93855900    2.12570500   -1.76923300
 C                 -0.71913200   -0.13710500    4.34414900
 C                 -0.65996900    0.27905100    3.00761900
 C                 -0.32557400   -0.61528400    1.98033900
 C                 -0.05674300   -1.94793300    2.33802200
 C                 -0.11920700   -2.37460900    3.67175100
 C                 -0.45084800   -1.46697300    4.68047900
 H                 -0.97621400    0.57930700    5.12213900
 H                 -0.88093200    1.31656800    2.76699400
 H                  0.21791200   -2.67820900    1.57602400
 H                  0.09623000   -3.41238700    3.91923800
 H                 -0.49732200   -1.79166900    5.71724600
 H                 -0.80329200   -2.52257300   -1.39929100

78    
TS29a    SCF Done:  E(UM06) =  -2593.38361286 
 O                 -5.15260400   -2.11502100   -1.79738900
 C                 -4.02401100   -2.54677800   -1.88051800
 C                 -2.96348500   -2.04756700   -2.87466700
 O                 -3.51440900   -3.52834900   -1.12916300
 H                 -2.65471100   -2.90630100   -3.48475700
 C                 -4.39776500   -4.10175700   -0.11820500
 H                 -4.78374700   -3.28892000    0.50289400
 H                 -5.24025500   -4.57384300   -0.63210300
 C                 -3.58790100   -5.09762400    0.68429700
 H                 -4.23295900   -5.55751400    1.44113400
 H                 -3.19012900   -5.89227800    0.04398700
 H                 -2.75354100   -4.60742000    1.19795300
 C                 -1.67610200   -1.50241400   -2.17197600
 C                 -1.95257600   -0.28792200   -1.30355700
 C                 -2.41094600   -0.41668000    0.01018200
 H                 -2.38330200   -1.40590600    0.45785300
 H                 -2.18111000    0.62409000   -1.84545200
 C                  2.38457700   -1.08422200   -1.12706600
 C                  3.74796000   -1.32395000   -1.20001100
 C                  4.62250200   -0.69731800   -0.29450900
 C                  4.03582200    0.15846400    0.65213800
 C                  2.66087400    0.34130200    0.67581100
 N                  1.84084300   -0.27084100   -0.19883400
 H                  1.69844600   -1.55263500   -1.82417000
 H                  4.11692600   -2.01085700   -1.95352200
 H                  4.64265300    0.70313900    1.36677400
 H                  2.19414900    1.00313100    1.39220000
 C                  6.08634100   -0.92430200   -0.33473300
 C                  6.84740000   -0.89098800    0.84788200
 C                  6.74526000   -1.17505100   -1.55185800
 C                  8.22476300   -1.10396400    0.81360900
 H                  6.35634800   -0.72202200    1.80170000
 C                  8.12399300   -1.38099800   -1.58432400
 H                  6.18291700   -1.18118200   -2.48099300
 C                  8.86836300   -1.34795500   -0.40232100
 H                  8.79449400   -1.08365500    1.73860900
 H                  8.61784700   -1.56137200   -2.53526200
 H                  9.94237700   -1.51071500   -0.42855700
 Ni                -0.13457200   -0.07070700   -0.08762900
 C                 -3.54596100   -1.04969100   -3.77782000
 N                 -3.96177900   -0.24798600   -4.50552800
 H                 -0.05631200    0.54619000   -1.45938700
 H                 -1.26770300   -2.32954900   -1.58391900
 C                 -4.72690100    2.59776500    0.81538000
 C                 -3.55050000    1.90987600    0.10470700
 C                 -3.19056900    0.58163000    0.74502400
 C                 -3.63647800    0.24810900    1.97873700
 C                 -4.47829200    1.13484500    2.84982200
 C                 -4.54016200    2.57998700    2.33587900
 H                 -5.66280500    2.08109400    0.55849200
 H                 -3.80660700    1.75383100   -0.95106400
 H                 -3.37507900   -0.72849000    2.38421700
 H                 -5.49273700    0.70704300    2.91006700
 H                 -3.60533200    3.09807400    2.58928900
 H                 -4.08905900    1.10034400    3.87696300
 H                 -5.35274000    3.12124600    2.83517800
 H                 -4.82125000    3.62682900    0.44882300
 H                 -2.67449200    2.56873900    0.11494800
 O                  1.75240400    3.41718800    0.81851600
 S                  0.32963800    3.25680000    0.47451300
 O                 -0.19534500    1.85782800    0.70187500
 O                 -0.60866000    4.27597300    0.96764000
 C                  0.29666300    3.48405100   -1.37729900
 F                  0.55012600    4.76549200   -1.67404200
 F                 -0.90538400    3.16448300   -1.88537800
 F                  1.22694100    2.72499800   -1.98073800
 C                 -0.09344400   -0.94044500    4.13458000
 C                 -0.21365300   -0.26853800    2.91046600
 C                 -0.13224800   -0.96286600    1.69698800
 C                  0.06150600   -2.35373700    1.74207700
 C                  0.17551700   -3.03297400    2.96274700
 C                  0.09988700   -2.32411600    4.16478300
 H                 -0.15415500   -0.37932900    5.06517700
 H                 -0.37514800    0.80664100    2.90602000
 H                  0.12897900   -2.93307200    0.81998500
 H                  0.32558800   -4.11085600    2.97219000
 H                  0.19025000   -2.84494900    5.11501500
 H                 -0.95626500   -1.25748500   -2.95624000

78    
IN49a   SCF Done:  E(UM06) =  -2593.44232935
 O                 -5.27167700   -1.72459800   -1.44593000
 C                 -5.09280700   -1.76986100   -0.24757000
 C                 -4.44058300   -2.94103400    0.50489500
 O                 -5.46218800   -0.82321700    0.62215700
 H                 -5.19331000   -3.30534000    1.21632400
 C                 -6.11780500    0.35597100    0.06958900
 H                 -5.45454100    0.80319400   -0.67649900
 H                 -7.03404600    0.03369500   -0.43389900
 C                 -6.39839700    1.30005800    1.21937300
 H                 -6.89450800    2.19816700    0.83495800
 H                 -7.05647600    0.83474900    1.96104300
 H                 -5.47045000    1.60470900    1.71543900
 C                 -3.17820400   -2.56050300    1.33857000
 C                 -1.91992900   -2.19547200    0.53338500
 C                 -1.99412600   -0.86682700   -0.20142700
 H                 -2.85205900   -0.25209400    0.07071600
 H                 -1.69241500   -3.00613900   -0.16727600
 C                  1.87595700   -0.57192900    1.43158100
 C                  3.14670600   -1.11019900    1.58264300
 C                  3.90022900   -1.46465400    0.45128400
 C                  3.29935100   -1.22943200   -0.79592500
 C                  2.02606800   -0.68042100   -0.86154200
 N                  1.30178900   -0.36426600    0.23013400
 H                  1.29616700   -0.27663100    2.29734100
 H                  3.55161600   -1.22338100    2.58245600
 H                  3.80909300   -1.48179100   -1.71940300
 H                  1.56830100   -0.47192600   -1.81909300
 C                  5.25808600   -2.04804400    0.56572200
 C                  6.23928000   -1.77854700   -0.40534600
 C                  5.59255100   -2.88502000    1.64552800
 C                  7.51604200   -2.32872100   -0.29801100
 H                  6.01130000   -1.11430900   -1.23383500
 C                  6.86815600   -3.43916700    1.74739400
 H                  4.84463300   -3.12507700    2.39586600
 C                  7.83466200   -3.16241200    0.77708800
 H                  8.26410300   -2.10080000   -1.05242600
 H                  7.10519900   -4.09183200    2.58322900
 H                  8.82925300   -3.59239400    0.85861600
 Ni                -0.57963300    0.55928300    0.07917400
 C                 -4.15577000   -4.03725700   -0.42768900
 N                 -3.89135200   -4.91903300   -1.13395700
 H                 -3.46294100   -1.73950100    2.00278100
 C                 -0.95122300   -1.62875200   -3.90312500
 C                 -1.00580400   -1.89309200   -2.38830200
 C                 -1.60178100   -0.73250500   -1.60641900
 C                 -1.74155500    0.50217800   -2.19421400
 C                 -1.32759200    0.84061500   -3.59592600
 C                 -0.42637200   -0.22678600   -4.22626000
 H                 -1.96213600   -1.73648800   -4.32008100
 H                 -1.61930200   -2.78338000   -2.20697700
 H                 -2.28735800    1.27926000   -1.65523100
 H                 -2.24782100    0.96098800   -4.19116800
 H                  0.59502600   -0.10944400   -3.84257600
 H                 -0.83913000    1.82215600   -3.60600500
 H                 -0.37513300   -0.07536300   -5.31070200
 H                 -0.33110600   -2.39689600   -4.37978600
 H                 -0.00752800   -2.13767200   -2.00380200
 O                  0.07485300    2.46951700   -0.26674700
 S                  1.04073900    3.10423900   -1.24664800
 O                  1.60344200    2.16485300   -2.23230600
 O                  0.56799800    4.40417600   -1.74278800
 C                  2.46311200    3.51687800   -0.12166400
 F                  2.07456700    4.36739800    0.83767200
 F                  3.45419800    4.08603600   -0.82247800
 F                  2.94278300    2.40857600    0.46517000
 C                 -1.64957200    0.35098500    4.27983100
 C                 -1.16223700   -0.01958100    3.01927300
 C                 -1.21529800    0.85618200    1.92468800
 C                 -1.80438900    2.11790400    2.13380200
 C                 -2.30455800    2.49134300    3.38818500
 C                 -2.22695300    1.60841000    4.46777200
 H                 -1.58222500   -0.34870500    5.11053800
 H                 -0.73492900   -1.01467700    2.91158900
 H                 -1.85893200    2.83652900    1.31929900
 H                 -2.74750600    3.47658700    3.51904100
 H                 -2.61122800    1.89682000    5.44309800
 H                 -2.94806700   -3.42303100    1.97269700
 H                 -1.08151400   -2.19042000    1.23852900

78    
TS30a   SCF Done:  E(UM06) =  -2593.43057576
 O                  4.77722300   -3.07873500    1.28349900
 C                  4.43263000   -2.93528100    0.13038200
 C                  3.25020900   -3.67446400   -0.51865200
 O                  5.08140500   -2.20683900   -0.78319200
 H                  3.72280200   -4.48762500   -1.08970000
 C                  6.31635900   -1.56601000   -0.34846800
 H                  6.08045700   -0.88510000    0.47303800
 H                  6.98944800   -2.34182100    0.02849400
 C                  6.89805500   -0.83980500   -1.54281900
 H                  7.83536800   -0.35491800   -1.24816300
 H                  7.11346600   -1.53485800   -2.36151800
 H                  6.21344400   -0.06727300   -1.90985200
 C                  2.38244300   -2.88194300   -1.53678200
 C                  1.38147400   -1.83930500   -0.98923300
 C                  2.00082600   -0.51279900   -0.50033800
 H                  2.89629400   -0.32187300   -1.08453700
 H                  0.75790000   -2.29546500   -0.21430700
 C                 -2.52842400   -0.56784400   -1.49249000
 C                 -3.81819100   -1.07840900   -1.48172900
 C                 -4.48151700   -1.28145800   -0.25901700
 C                 -3.77130500   -0.94091000    0.90465100
 C                 -2.48592200   -0.42713200    0.81032800
 N                 -1.85676000   -0.24156900   -0.36833700
 H                 -2.01086800   -0.39264300   -2.43068200
 H                 -4.30855200   -1.28859200   -2.42605400
 H                 -4.20643100   -1.08685800    1.88737300
 H                 -1.93204400   -0.14146600    1.69700800
 C                 -5.86061300   -1.82045400   -0.20064700
 C                 -6.74855200   -1.41100400    0.81048700
 C                 -6.31019600   -2.75003500   -1.15554400
 C                 -8.04770600   -1.91462500    0.86213600
 H                 -6.43073300   -0.67544300    1.54356700
 C                 -7.60762300   -3.25757900   -1.09769900
 H                 -5.63383500   -3.09701600   -1.93141400
 C                 -8.48140800   -2.84061800   -0.09008800
 H                 -8.72315200   -1.57855500    1.64412300
 H                 -7.93462100   -3.98293900   -1.83771100
 H                 -9.49336200   -3.23410100   -0.04750600
 Ni                 0.05120300    0.45092200   -0.48367600
 C                  2.42839500   -4.31599100    0.51361000
 N                  1.73454000   -4.82739600    1.29034200
 H                  3.06553300   -2.41191900   -2.25033700
 C                  2.23587800   -0.99377000    3.39666300
 C                  1.49409800   -0.92750500    2.05217300
 C                  2.35006200   -0.32561700    0.94734800
 C                  3.45362800    0.39350800    1.25053200
 C                  3.93469000    0.70145600    2.64387000
 C                  2.89958300    0.34787500    3.72025900
 H                  3.00152300   -1.78020100    3.35010300
 H                  1.16798300   -1.93603200    1.77436500
 H                  4.05929300    0.79147300    0.43623900
 H                  4.87031400    0.14783900    2.82605700
 H                  2.12996800    1.13086700    3.75825700
 H                  4.20923700    1.76413300    2.70536900
 H                  3.37708200    0.32115300    4.70741700
 H                  1.53101700   -1.27919400    4.18724400
 H                  0.58224900   -0.32891100    2.17282200
 O                  0.52377100    4.06793300    1.13241800
 S                 -0.56538100    3.13089300    1.45028600
 O                 -0.24139500    1.68463800    1.16348200
 O                 -1.25168000    3.30322200    2.73977800
 C                 -1.87987000    3.51668800    0.18854300
 F                 -2.23797200    4.80518100    0.27007400
 F                 -2.97226200    2.76085400    0.38819100
 F                 -1.43853500    3.28317600   -1.06315500
 C                  1.60434500    1.77950600   -3.97495800
 C                  1.25593000    0.84254400   -2.99629400
 C                  1.43927300    1.14115900   -1.63393400
 C                  2.03946100    2.35627600   -1.27097700
 C                  2.38487500    3.28651700   -2.25356600
 C                  2.16793800    3.00352100   -3.60648100
 H                  1.44332300    1.54474000   -5.02448800
 H                  0.84934200   -0.11755700   -3.30599900
 H                  2.21053900    2.58791000   -0.22497000
 H                  2.82512600    4.23630400   -1.95939900
 H                  2.44778000    3.72689900   -4.36765900
 H                  1.80652800   -3.62980000   -2.09258400
 H                  0.70689200   -1.64213500   -1.83175100

78   
TS31a  SCF Done:  E(UM06) =  -2593.37196185 
 O                 -4.50737000    4.05567500   -2.12498900
 C                 -4.30546100    3.49004000   -1.07250400
 C                 -4.15909600    1.96900100   -0.90605500
 O                 -4.15201300    4.08986300    0.11140100
 H                 -4.77694400    1.65674600   -0.05543200
 C                 -4.22437200    5.54686400    0.11785200
 H                 -3.44400700    5.93252900   -0.54485000
 H                 -5.19679700    5.84318500   -0.28559000
 C                 -4.03630900    6.00580200    1.54798000
 H                 -4.08652700    7.09968200    1.58462000
 H                 -4.82070100    5.60403900    2.19813900
 H                 -3.06188700    5.69352600    1.93886700
 C                 -2.66699000    1.59803800   -0.59490700
 C                 -2.52298700    0.15325700   -0.15964600
 C                 -2.43942700   -0.86250300   -1.12082000
 H                 -0.36808800   -1.04764100   -1.42146800
 H                 -2.30743400   -0.55206300   -2.15324600
 H                 -2.93325100   -0.07224400    0.81860900
 C                  1.82080000    0.92287400   -1.50204100
 C                  3.09474100    1.42454100   -1.72230700
 C                  4.09627600    1.25303700   -0.75108900
 C                  3.72730900    0.55875000    0.41352700
 C                  2.42960600    0.09322800    0.56772900
 N                  1.48107800    0.27335600   -0.37040600
 H                  1.04412800    1.02658400   -2.25192700
 H                  3.30616100    1.91902100   -2.66400900
 H                  4.43598300    0.39991000    1.21885700
 H                  2.11945700   -0.42705500    1.46527200
 C                  5.46746200    1.77857100   -0.94740400
 C                  6.57876100    1.11664300   -0.39491000
 C                  5.68421900    2.95371600   -1.68942700
 C                  7.86756500    1.61458300   -0.58223400
 H                  6.43728500    0.19421100    0.16070600
 C                  6.97328800    3.45321100   -1.86993700
 H                  4.83866300    3.49376300   -2.10544800
 C                  8.06949900    2.78502700   -1.31828200
 H                  8.71517000    1.08431300   -0.15683000
 H                  7.12063400    4.36822700   -2.43714300
 H                  9.07416400    3.17355500   -1.46100300
 Ni                -0.41824500   -0.29585400   -0.08806200
 C                 -4.65377800    1.28492800   -2.10379600
 N                 -5.02197400    0.71155100   -3.04256200
 C                 -2.89668300   -2.25135300   -0.95569700
 C                 -3.08416600   -3.02273800   -2.11617000
 C                 -3.25017200   -2.80432800    0.28841600
 C                 -3.62319300   -4.30503200   -2.04117000
 H                 -2.81102800   -2.60508400   -3.08200100
 C                 -3.78297600   -4.08918100    0.36235700
 H                 -3.10505600   -2.23622500    1.20154700
 C                 -3.97334000   -4.84262500   -0.80026400
 H                 -3.76676000   -4.88470100   -2.94887300
 H                 -4.04767600   -4.50583300    1.33026000
 H                 -4.39025000   -5.84417300   -0.73745900
 H                 -2.35189400    2.27023900    0.20266400
 H                 -2.06270400    1.81244300   -1.48392100
 C                 -0.45483600    2.86673700    2.98733400
 C                 -0.05060800    2.14534300    1.68759500
 C                 -0.48923900    0.68970000    1.66840100
 C                 -0.81614400    0.05158200    2.80010900
 C                 -0.76416400    0.66771800    4.18792700
 C                 -0.05502100    2.02910000    4.20683500
 H                 -1.54291900    3.02768000    2.99535100
 H                 -0.45003100    2.69296300    0.82296400
 H                 -1.13639000   -0.98957400    2.76427400
 H                 -1.79423000    0.77597700    4.56647100
 H                  1.03351000    1.87477000    4.18918200
 H                 -0.27154200   -0.02809000    4.88218100
 H                 -0.28235600    2.56252100    5.13859700
 H                  0.01504500    3.85846800    3.02456600
 H                  1.04264800    2.19972600    1.57678800
 O                  0.04576000   -2.08359300    0.85708100
 S                  0.38564700   -3.49418600    0.41505500
 O                 -0.02802900   -4.48962200    1.41531700
 O                  0.13424400   -3.79315500   -1.00180400
 C                  2.24272700   -3.50657900    0.53222700
 F                  2.79054500   -2.68949600   -0.38544300
 F                  2.70549800   -4.74558500    0.31073500
 F                  2.65861300   -3.11112900    1.74705100

78   
IN50a  SCF Done:  E(UM06) =  -2593.36823170
 O                 -2.78570400    5.21062300   -2.29384000
 C                 -2.48526900    4.71242100   -1.23115200
 C                 -3.02686700    3.37337200   -0.70551300
 O                 -1.62574000    5.23081200   -0.34906000
 H                 -3.40126700    3.53300800    0.31317500
 C                 -1.00716400    6.50108900   -0.71331200
 H                 -0.47316500    6.36498900   -1.65820900
 H                 -1.80246900    7.23555400   -0.86938700
 C                 -0.07959300    6.89649700    0.41549300
 H                  0.39863200    7.85135300    0.17060000
 H                 -0.62976300    7.01900200    1.35450100
 H                  0.70593900    6.14748900    0.56354400
 C                 -1.88670200    2.30022200   -0.64888400
 C                 -2.37466900    1.00161000   -0.03904300
 C                 -2.79684700   -0.03103500   -0.86343500
 H                 -0.59667800   -0.54509700   -1.42352700
 H                 -2.61814300    0.08454300   -1.92848900
 H                 -2.74594800    1.06302100    0.97803200
 C                  2.01689700    0.54149800   -1.15897500
 C                  3.38585900    0.68728300   -1.31694500
 C                  4.26836400    0.08982700   -0.39982000
 C                  3.68348500   -0.63107400    0.65375900
 C                  2.30235800   -0.72218900    0.75892300
 N                  1.47254200   -0.14779700   -0.13340100
 H                  1.32451900    0.96597600   -1.87650800
 H                  3.75743300    1.23473900   -2.17614100
 H                  4.29314400   -1.10402000    1.41589600
 H                  1.83472200   -1.26268800    1.57039200
 C                  5.73745700    0.21430400   -0.54392600
 C                  6.59059000   -0.83144500   -0.14820700
 C                  6.30712900    1.38177600   -1.08316600
 C                  7.97252600   -0.71260200   -0.29143600
 H                  6.17123500   -1.75223600    0.24662800
 C                  7.68966900    1.50111300   -1.21819700
 H                  5.66723100    2.20969700   -1.37472800
 C                  8.52695100    0.45389900   -0.82464200
 H                  8.61598400   -1.53513600    0.00858400
 H                  8.11315500    2.41437500   -1.62723700
 H                  9.60415200    0.54607000   -0.93361400
 Ni                -0.51033200   -0.19374800    0.07190700
 C                 -4.14768600    2.92357700   -1.53565900
 N                 -5.02777000    2.52421300   -2.17699500
 C                 -3.64253900   -1.16829000   -0.50605200
 C                 -4.07558900   -2.01678100   -1.54244200
 C                 -4.08942500   -1.41768900    0.80674100
 C                 -4.93588700   -3.08053000   -1.27999800
 H                 -3.73267100   -1.83282000   -2.55733500
 C                 -4.94645600   -2.48173400    1.06653500
 H                 -3.76255300   -0.78427700    1.62511900
 C                 -5.37293400   -3.31531200    0.02569700
 H                 -5.26304700   -3.72515200   -2.09088000
 H                 -5.28382000   -2.66567300    2.08276000
 H                 -6.04245400   -4.14522800    0.23481700
 H                 -1.08677100    2.74772200   -0.05634200
 H                 -1.50911500    2.13396900   -1.66379000
 C                  0.07694400    2.21023400    3.73286200
 C                  0.29677600    1.72308800    2.28632000
 C                 -0.41381200    0.41450200    1.98755600
 C                 -0.87314700   -0.36693200    2.97562400
 C                 -0.72263500   -0.06604300    4.45805800
 C                  0.28002000    1.06341600    4.72780000
 H                 -0.94657400    2.60001000    3.83370700
 H                 -0.02045700    2.51490800    1.59449700
 H                 -1.37860600   -1.30175600    2.73594000
 H                 -1.70801000    0.19905100    4.87600700
 H                  1.30361400    0.67557600    4.62243900
 H                 -0.41848400   -0.98051000    4.98695700
 H                  0.18239600    1.42163000    5.76058900
 H                  0.75725900    3.04412400    3.95056500
 H                  1.37580100    1.60013900    2.10536800
 O                 -0.88715200   -2.16935300    0.53695200
 S                 -0.23741800   -3.52360900    0.39013800
 O                  1.13717100   -3.59400700    0.91614000
 O                 -1.15815300   -4.60953700    0.75339800
 C                 -0.01149100   -3.71749400   -1.44937400
 F                 -1.15480000   -3.47573800   -2.10876300
 F                  0.37700500   -4.97147500   -1.72658300
 F                  0.92980600   -2.87904700   -1.91538400

55   
IN51a  SCF Done:  E(UM06) =  -1398.05886658 
 O                  4.89862100    0.05404800   -1.44701400
 C                  5.09004200   -0.85552900   -0.67167500
 C                  4.37255600   -0.92354300    0.70183500
 O                  5.95140000   -1.82941900   -0.99597300
 H                  4.07863300   -1.95924800    0.90765100
 C                  6.21205100   -2.98270600   -0.14736700
 H                  6.54418000   -2.64486600    0.83867500
 H                  5.28878300   -3.56082400   -0.03670400
 C                  7.28831300   -3.80127300   -0.83117900
 H                  7.50996800   -4.68617700   -0.22441000
 H                  6.95846900   -4.13362800   -1.82104000
 H                  8.20911700   -3.21967400   -0.94369100
 C                  3.10243100   -0.02227100    0.73444400
 H                  2.73936100    0.00051300    1.76667300
 H                  3.39306100    0.99263700    0.45642300
 C                  2.02402300   -0.55781500   -0.18334800
 C                  1.04632400   -1.44225700    0.24707300
 H                  0.97673500   -1.73290100    1.29559400
 H                  0.51566600   -2.07554400   -0.46043200
 H                  2.24523100   -0.49556800   -1.24862500
 C                 -2.48521200    0.14349200   -1.10439700
 C                 -3.85169000   -0.09815300   -1.13957300
 C                 -4.49069900   -0.68072400   -0.03148000
 C                 -3.67562400   -0.99248400    1.07065400
 C                 -2.31480000   -0.72493400    1.02495400
 N                 -1.71277500   -0.16153700   -0.04196300
 H                 -1.97934600    0.60641000   -1.94635300
 H                 -4.41384000    0.19380500   -2.01984000
 H                 -4.08821300   -1.46740100    1.95413200
 H                 -1.67097200   -0.97601000    1.86197000
 C                 -5.94742600   -0.95459000   -0.02406500
 C                 -6.68497400   -0.88169800    1.17149000
 C                 -6.62280000   -1.29364200   -1.21044900
 C                 -8.05565600   -1.13716300    1.17910600
 H                 -6.18947100   -0.59795500    2.09536300
 C                 -7.99255200   -1.55476000   -1.19943500
 H                 -6.07079500   -1.37907800   -2.14192500
 C                 -8.71430600   -1.47623200   -0.00560100
 H                 -8.61028800   -1.06551400    2.11076300
 H                 -8.49530500   -1.82487700   -2.12413900
 H                 -9.78210000   -1.67745600    0.00135300
 Ni                 0.23194700    0.46816500    0.01103300
 C                  5.31536500   -0.52278100    1.75259700
 N                  6.05075700   -0.19117800    2.58812600
 C                  1.87565400    4.35874400   -1.02357600
 C                  1.67532700    2.97676600   -0.92346500
 C                  0.70417500    2.40122300   -0.06994600
 C                 -0.05481000    3.32789200    0.68639600
 C                  0.13063000    4.71365100    0.60073800
 C                  1.10066600    5.23579300   -0.25909100
 H                  2.63758900    4.75226400   -1.69473500
 H                  2.30934700    2.32732000   -1.52765700
 H                 -0.82274100    2.96170100    1.37068000
 H                 -0.47894200    5.38475300    1.20412900
 H                  1.25328100    6.31066700   -0.32986000

55   
TS32a  SCF Done:  E(UM06) =  -1398.02908510 
 O                  5.10818700    1.19791400   -1.05009400
 C                  5.35932700    0.13403000   -0.53024300
 C                  4.61098000   -0.35171900    0.73874300
 O                  6.31873900   -0.64445600   -1.05025800
 H                  4.45906600   -1.43480200    0.68583300
 C                  6.65941800   -1.95546200   -0.51873500
 H                  6.90954300   -1.86808200    0.54290300
 H                  5.79779600   -2.62155100   -0.63278700
 C                  7.84630700   -2.46055700   -1.31415300
 H                  8.13065300   -3.45339900   -0.94846100
 H                  7.59930100   -2.54084600   -2.37792200
 H                  8.70543900   -1.79109200   -1.20196800
 C                  3.22718900    0.33728400    0.88570200
 H                  2.82694000    0.06779300    1.86839100
 H                  3.37173400    1.41852900    0.86320900
 C                  2.27345400   -0.13965600   -0.21370000
 C                  1.91090500   -1.56198200   -0.20240500
 H                  2.18019400   -2.12985700    0.69275600
 H                  2.08657300   -2.11677800   -1.12653300
 H                  2.57682100    0.22330800   -1.19459600
 C                 -2.50144200    0.47275000   -0.58592100
 C                 -3.88852400    0.50424900   -0.58825900
 C                 -4.61975200   -0.56573200   -0.04415900
 C                 -3.87056700   -1.63103400    0.48439800
 C                 -2.48432300   -1.58918600    0.45122300
 N                 -1.79187000   -0.55534400   -0.07516000
 H                 -1.92355100    1.29623200   -0.99272700
 H                 -4.39210800    1.37444900   -0.99500600
 H                 -4.35901000   -2.50415500    0.90298700
 H                 -1.89431500   -2.40898500    0.84849000
 C                 -6.10175600   -0.57069200   -0.02830200
 C                 -6.80799300   -1.21303600    1.00483600
 C                 -6.83371200    0.06672600   -1.04644900
 C                 -8.20223700   -1.21515000    1.01969100
 H                 -6.26457900   -1.69146400    1.81438500
 C                 -8.22793100    0.05837600   -1.03293000
 H                 -6.31004700    0.54990700   -1.86609700
 C                 -8.91754500   -0.58119000    0.00042800
 H                 -8.72990700   -1.70817700    1.83163500
 H                 -8.77566100    0.54765400   -1.83378000
 H                -10.00412600   -0.58538200    0.01141900
 Ni                 0.19752100   -0.61743800   -0.12230800
 C                  5.44995900   -0.08507900    1.91170600
 N                  6.10669100    0.13305800    2.84469400
 C                  0.42576200    3.41829800   -1.12911100
 C                  0.79601200    2.07182900   -1.20097700
 C                  0.89830100    1.27536600   -0.04282900
 C                  0.66156300    1.90069900    1.19956700
 C                  0.29096500    3.24597000    1.27532500
 C                  0.16956200    4.01196600    0.11086800
 H                  0.34789500    4.00667100   -2.04107500
 H                  1.01357600    1.63396000   -2.17457200
 H                  0.76001500    1.32937700    2.12126800
 H                  0.10296700    3.69975200    2.24631200
 H                 -0.10846500    5.06114300    0.17074100

55   
IN52a  SCF Done:  E(UM06) =  -1398.07167832
 O                  4.97887200   -0.36910000   -2.04170800
 C                  5.05985400   -1.02164700   -1.02545800
 C                  4.92712100   -0.37356400    0.37699600
 O                  5.28263900   -2.34235300   -1.10693200
 H                  4.41807000   -1.06640600    1.05460800
 C                  5.39889200   -3.20492900    0.05877600
 H                  6.17376600   -2.81640200    0.72652700
 H                  4.44160500   -3.22106600    0.59029900
 C                  5.76259700   -4.58670500   -0.44619500
 H                  5.84846900   -5.27149500    0.40471100
 H                  4.99298000   -4.97118200   -1.12368100
 H                  6.72099500   -4.57025500   -0.97548100
 C                  4.13580200    0.95616300    0.32938900
 H                  4.21001600    1.41919000    1.32034700
 H                  4.62836000    1.62393800   -0.38450000
 C                  2.63340200    0.78314400   -0.04166600
 C                  1.85602500   -0.15351300    0.91525100
 H                  2.04474400    0.15711600    1.95861100
 H                  2.28425300   -1.16778400    0.83824700
 H                  2.60389200    0.34954500   -1.04851500
 C                 -2.61364700   -0.05237800   -0.75658500
 C                 -3.98605700   -0.11054400   -0.95249700
 C                 -4.82551800   -0.56934400    0.07678700
 C                 -4.19708600   -0.95114900    1.27455500
 C                 -2.81779500   -0.86292600    1.39450000
 N                 -2.01876500   -0.42034100    0.39903600
 H                 -1.95591000    0.30750800   -1.54084600
 H                 -4.39534400    0.22586700   -1.89889100
 H                 -4.77300200   -1.33721800    2.10865800
 H                 -2.32027300   -1.15912800    2.31216000
 C                 -6.29590300   -0.64605900   -0.09147900
 C                 -7.15630000   -0.42510200    0.99904000
 C                 -6.86088900   -0.94084900   -1.34534900
 C                 -8.53973500   -0.49394300    0.83856100
 H                 -6.74238300   -0.17233700    1.97090700
 C                 -8.24439900   -1.01585900   -1.50196800
 H                 -6.21459600   -1.13760400   -2.19590300
 C                 -9.08875500   -0.79106800   -0.41153500
 H                 -9.18919100   -0.30931300    1.68995400
 H                 -8.66276900   -1.25515500   -2.47585800
 H                -10.16684000   -0.84685000   -0.53534800
 Ni                -0.06337400   -0.28420100    0.63615600
 C                  6.27285500   -0.15413400    0.91920700
 N                  7.33699900    0.03204300    1.34639200
 C                  1.24165400    4.03583100   -1.53080400
 C                  1.77987300    2.75095900   -1.41097900
 C                  2.02641800    2.17886700   -0.15374900
 C                  1.72853000    2.94425400    0.98651500
 C                  1.19435400    4.22953400    0.87292200
 C                  0.94599600    4.78139300   -0.38760200
 H                  1.05715500    4.45322800   -2.51789500
 H                  2.01353100    2.18115400   -2.30833200
 H                  1.91300900    2.53064700    1.97476200
 H                  0.97140500    4.80137900    1.77074000
 H                  0.52907000    5.78137900   -0.47629900

78   
TS33a  SCF Done:  E(UM06) =  -2593.37121447 
 O                 -5.77293700   -0.62655200    0.15884800
 C                 -5.12561400   -1.52053700   -0.34033600
 C                 -4.46753600   -1.46391600   -1.72659900
 O                 -4.88549900   -2.70873000    0.22643600
 H                 -4.79806100   -2.35166800   -2.28042000
 C                 -5.46258500   -2.92526900    1.54846900
 H                 -5.08395600   -2.15160600    2.22257900
 H                 -6.54766700   -2.81184100    1.46973100
 C                 -5.06685600   -4.31610100    1.99647500
 H                 -5.49296500   -4.50981600    2.98704600
 H                 -5.44507600   -5.07661800    1.30498900
 H                 -3.97805000   -4.41493100    2.06632100
 C                 -2.90177100   -1.53548800   -1.68555300
 H                 -2.55877200   -1.58615400   -2.71906700
 C                 -2.29912200   -0.34925700   -0.95971100
 C                 -2.29361100   -0.31204800    0.45043400
 H                 -2.57863000   -1.20346000    0.99857300
 H                 -2.45755500    0.63056100    0.96006700
 H                 -2.34831400    0.60466000   -1.47656600
 C                  2.51742500    0.70072300   -0.37606900
 C                  3.90379300    0.64862900   -0.42834600
 C                  4.58327100   -0.52051900   -0.04957400
 C                  3.78631400   -1.59878800    0.37173400
 C                  2.40583600   -1.46829900    0.40621400
 N                  1.77064900   -0.33962900    0.03982500
 H                  1.97522000    1.59047300   -0.66888200
 H                  4.44405800    1.51767300   -0.78783800
 H                  4.23294100   -2.53058000    0.70161900
 H                  1.78063500   -2.28172400    0.75693900
 C                  6.06202900   -0.61096400   -0.08947800
 C                  6.70022600   -1.82875600   -0.38532500
 C                  6.85718100    0.51996000    0.16922900
 C                  8.09154200   -1.91149500   -0.42482100
 H                  6.10514400   -2.70868800   -0.61168800
 C                  8.24849100    0.43333800    0.13602800
 H                  6.38607100    1.46524000    0.42251700
 C                  8.87067600   -0.78160500   -0.16247900
 H                  8.56720900   -2.85829500   -0.66588900
 H                  8.84651200    1.31525500    0.34893400
 H                  9.95492400   -0.84739400   -0.19077300
 Ni                -0.26686000   -0.26234000    0.04683000
 C                 -4.94052500   -0.28709000   -2.46384700
 N                 -5.29155300    0.62929900   -3.08201600
 C                 -0.22122800   -0.64367200   -1.97439300
 C                  0.12209800   -1.97985500   -2.22992600
 C                 -0.07715500    0.30053600   -2.99560300
 C                  0.64766500   -2.35753700   -3.47001700
 H                 -0.01283200   -2.74333700   -1.46397800
 C                  0.44468300   -0.07711900   -4.23928700
 H                 -0.38356900    1.33035300   -2.83953500
 C                  0.81215100   -1.40342600   -4.47867800
 H                  0.92049500   -3.39542500   -3.64785600
 H                  0.55453700    0.66940100   -5.02267300
 H                  1.21191400   -1.69475300   -5.44656200
 H                 -2.63899900   -2.47503200   -1.19237100
 C                  0.00975300    0.27960800    4.40954900
 C                  0.07994500    0.65022200    2.91470200
 C                 -0.26558600   -0.51378000    2.01916800
 C                 -0.35968600   -1.77171200    2.47326300
 C                 -0.02703600   -2.18879000    3.89641400
 C                  0.68489700   -1.07136700    4.67121900
 H                 -1.04315100    0.22353000    4.72149700
 H                 -0.58802500    1.49334200    2.70691700
 H                 -0.68083000   -2.57977900    1.81060700
 H                 -0.95623700   -2.47422500    4.41623900
 H                  1.73476800   -1.01595400    4.34877100
 H                  0.59203100   -3.09715100    3.87884000
 H                  0.69403000   -1.30205000    5.74385300
 H                  0.47633700    1.07214000    5.00833300
 H                  1.08806600    1.01334700    2.66420500
 O                 -1.80867800    2.89448100   -1.49280300
 S                 -0.72277000    3.12358400   -0.52060900
 O                 -0.16816800    1.86417400    0.09266300
 O                  0.32208300    4.08928400   -0.89319600
 C                 -1.57121400    3.89720600    0.94315500
 F                 -2.15774000    5.04675800    0.58696100
 F                 -0.68986300    4.15222000    1.92157500
 F                 -2.51624100    3.07510500    1.43565500

78   
IN53a  SCF Done:  E(UM06) =  -2593.43062629 
 O                  5.44534000    0.53969900    0.62461100
 C                  5.05788200    1.14726800   -0.35012600
 C                  4.71932000    0.51217300   -1.70917000
 O                  4.91995200    2.47680300   -0.41943900
 H                  5.47585500    0.89714100   -2.40736500
 C                  5.25440500    3.22713700    0.78362600
 H                  4.60428800    2.88625300    1.59474700
 H                  6.28970700    3.00066900    1.05449200
 C                  5.05566200    4.69603500    0.47438700
 H                  5.30094400    5.28850300    1.36284600
 H                  5.70718400    5.01912500   -0.34465600
 H                  4.01626700    4.90521800    0.19863400
 C                  3.33689400    0.90934900   -2.30453800
 H                  3.33976100    0.60638400   -3.35775300
 C                  2.08044200    0.29867700   -1.62839900
 C                  1.95218000    0.66834800   -0.14033400
 H                  2.10391700    1.73691500    0.02954900
 H                  2.61700100    0.09258600    0.50447800
 H                  2.14764800   -0.78998100   -1.71476200
 C                 -2.72780400   -0.94700300    0.03764800
 C                 -4.11436200   -0.94436500   -0.02139900
 C                 -4.82122100    0.26824900    0.04006600
 C                 -4.05083400    1.43850800    0.15760800
 C                 -2.66733700    1.35292900    0.21105400
 N                 -2.00153200    0.18227100    0.15331800
 H                 -2.16294400   -1.87005000   -0.00788600
 H                 -4.63405200   -1.88928700   -0.13638600
 H                 -4.52164800    2.41259900    0.23290200
 H                 -2.06042000    2.24643100    0.31905500
 C                 -6.30170700    0.31048600   -0.01546100
 C                 -6.96804200    1.39655900   -0.61102600
 C                 -7.07077800   -0.73617800    0.52466700
 C                 -8.36072700    1.43109800   -0.66994100
 H                 -6.39450900    2.20546800   -1.05429900
 C                 -8.46344000   -0.69614900    0.47081200
 H                 -6.57927100   -1.57326000    1.01170000
 C                 -9.11343200    0.38588400   -0.12836400
 H                 -8.85779500    2.27278600   -1.14449200
 H                 -9.04090800   -1.50927600    0.90212200
 H                -10.19876400    0.41437100   -0.17282800
 Ni                 0.07513000    0.22774500    0.18394400
 C                  4.90616200   -0.94146400   -1.64358700
 N                  5.04349400   -2.09307200   -1.63109500
 C                  0.83114200    0.74018400   -2.39974000
 C                  0.44031800    2.09314100   -2.43004600
 C                  0.05837100   -0.19330100   -3.11155300
 C                 -0.68536800    2.49750000   -3.15016400
 H                  1.02974000    2.83787900   -1.90023100
 C                 -1.07123400    0.21142900   -3.82897800
 H                  0.34605600   -1.24082700   -3.09433300
 C                 -1.44568800    1.55657400   -3.85206200
 H                 -0.96408200    3.54811700   -3.17052000
 H                 -1.65400700   -0.52654500   -4.37424400
 H                 -2.32018400    1.87151100   -4.41528200
 H                  3.28682900    2.00154400   -2.28232200
 C                  0.67444700    0.55942800    4.39461100
 C                  0.32541700   -0.06994500    3.02945300
 C                  0.38043900    0.95881800    1.92464000
 C                  0.44050500    2.27867500    2.13086800
 C                  0.36473400    2.90489300    3.51270600
 C                 -0.05594900    1.89286800    4.58744000
 H                  1.75920800    0.72739300    4.44675100
 H                  1.00942400   -0.89778600    2.81167800
 H                  0.55209700    2.97184900    1.29671800
 H                  1.34892400    3.33355700    3.76130500
 H                 -1.13997800    1.72118500    4.52274300
 H                 -0.33195800    3.75441900    3.49141600
 H                  0.14145900    2.30206200    5.58588400
 H                  0.42010900   -0.14610800    5.19517400
 H                 -0.67936600   -0.51632900    3.06614500
 O                  1.22492700   -3.06312700   -1.54792800
 S                  0.62726900   -3.14782100   -0.20384800
 O                  0.11420400   -1.83154900    0.33056100
 O                 -0.31229200   -4.24956500    0.04950100
 C                  2.06084800   -3.47606800    0.93438800
 F                  2.61594800   -4.66005900    0.64921600
 F                  1.64812900   -3.49421300    2.21244000
 F                  2.99650600   -2.52341100    0.80852700

70   
TS34a  SCF Done:  E(UM06) =  -1631.78486253
 O                  3.75762400   -2.32577100   -1.70372300
 C                  4.14125700   -1.17934700   -1.62905300
 C                  3.36903600    0.03111700   -2.18572500
 O                  5.30216400   -0.78238000   -1.10470300
 H                  3.89307100    0.32468700   -3.10632800
 C                  6.17643600   -1.83239800   -0.58551300
 H                  5.63520300   -2.37006100    0.19795000
 H                  6.39084300   -2.52971100   -1.40005900
 C                  7.42844000   -1.16377500   -0.06046700
 H                  8.10469200   -1.92983300    0.33465100
 H                  7.95105200   -0.62195600   -0.85590400
 H                  7.19430700   -0.46337500    0.74848300
 C                  3.34907900    1.27786100   -1.26245500
 H                  2.79279300    2.07414900   -1.76438000
 C                  2.85365800    1.07325300    0.15308700
 C                  2.35156100    2.14681200    0.88924000
 H                  2.38199200    3.14601000    0.47546500
 H                  2.30846200    2.09034900    1.97285500
 H                  3.27508500    0.23120500    0.68869000
 C                 -1.73264200    0.24048100   -1.01863100
 C                 -3.03677700   -0.17546600   -1.23613600
 C                 -3.78206500   -0.74011600   -0.18631400
 C                 -3.13005900   -0.85403600    1.05426500
 C                 -1.81638500   -0.43364600    1.19343800
 N                 -1.11867400    0.11243300    0.17535400
 H                 -1.15348900    0.69058100   -1.81618100
 H                 -3.47083400   -0.03501000   -2.21956200
 H                 -3.62691300   -1.29816100    1.90957000
 H                 -1.29260600   -0.54407100    2.13486300
 C                 -5.17880600   -1.19156300   -0.37870600
 C                 -6.10913100   -1.11568000    0.67374600
 C                 -5.60243600   -1.70507300   -1.61815100
 C                 -7.42509300   -1.53723300    0.48974000
 H                 -5.80999700   -0.70033900    1.63160500
 C                 -6.91688300   -2.13386700   -1.79653300
 H                 -4.89534800   -1.79556000   -2.43758500
 C                 -7.83290900   -2.04956900   -0.74468200
 H                 -8.13351500   -1.46115300    1.31003200
 H                 -7.22419600   -2.53896900   -2.75666500
 H                 -8.85784700   -2.38141400   -0.88576200
 Ni                 0.75083800    0.75789800    0.34612000
 C                  2.01516000   -0.37242000   -2.57807100
 N                  0.92544600   -0.62857000   -2.88494500
 C                  1.25404900   -0.84715400    1.35632400
 C                  1.14683800   -2.12121000    0.77978900
 C                  1.62225700   -0.73954600    2.70474000
 C                  1.41032500   -3.26674100    1.54037800
 H                  0.86001200   -2.23637300   -0.26222200
 C                  1.86790900   -1.88877200    3.46884500
 H                  1.71526700    0.23279000    3.18415900
 C                  1.76674700   -3.15381500    2.88672800
 H                  1.32951000   -4.24711700    1.07661800
 H                  2.14089500   -1.78853100    4.51693800
 H                  1.96448500   -4.04495600    3.47673100
 H                  4.38812000    1.62225100   -1.18328100
 C                 -1.31004400    4.43655200    1.47645900
 C                 -0.63672800    3.06110500    1.68375000
 C                  0.11559100    2.64857600    0.45065700
 C                  0.03607500    3.25257300   -0.74057100
 C                 -0.98671200    4.33678500   -1.02981900
 C                 -2.00156900    4.50386600    0.10984500
 H                 -0.54842700    5.22535500    1.54075400
 H                  0.04554100    3.10421700    2.54299900
 H                  0.70396000    2.98754900   -1.56027200
 H                 -0.44175500    5.27892000   -1.20027100
 H                 -2.75580200    3.70709100    0.04756600
 H                 -1.49777600    4.11220300   -1.97553200
 H                 -2.53459000    5.45485200   -0.00542200
 H                 -2.02646900    4.61259400    2.28738100
 H                 -1.39196900    2.30349600    1.93406300

78   
TS35a  SCF Done:  E(UM06) =  -2593.41008334
 O                 -2.39792600    3.99862500    0.95707200
 C                 -2.80622500    3.97815200   -0.18434700
 C                 -2.56097200    2.83414100   -1.18007300
 O                 -3.51621800    4.94472800   -0.76884700
 C                 -3.82355200    6.11399800    0.04835900
 H                 -2.87966000    6.56426300    0.36902200
 C                 -4.64745800    7.05798400   -0.80094300
 H                 -4.89440100    7.94862500   -0.21251300
 H                 -4.09284500    7.37624700   -1.69007800
 H                 -5.58326100    6.58706000   -1.12046800
 C                 -3.87156100    2.24084000   -1.79462100
 H                 -3.58109600    1.45648800   -2.50004500
 C                 -4.83233700    1.70254600   -0.76962300
 C                 -5.12658800    0.40819000   -0.62665300
 H                 -4.67006400   -0.35784200   -1.25061700
 H                 -5.83563600    0.06926500    0.12545700
 H                 -5.30837100    2.43744900   -0.11896000
 C                  2.57873400   -0.53152700   -0.50010300
 C                  3.80091300    0.06119600   -0.79132100
 C                  4.14442200    1.28841900   -0.20048400
 C                  3.19921200    1.84895400    0.67486000
 C                  2.00088100    1.18941000    0.91487600
 N                  1.68325400    0.01166000    0.34547300
 H                  2.29293300   -1.46992300   -0.96072200
 H                  4.48371800   -0.44595700   -1.46470400
 H                  3.37761800    2.80730500    1.15101700
 H                  1.25862500    1.61585800    1.58133600
 C                  5.43370200    1.96130400   -0.48967900
 C                  6.08712500    2.71758600    0.49966000
 C                  6.02799300    1.85945300   -1.76024000
 C                  7.30068300    3.34848800    0.22736900
 H                  5.65714200    2.79205100    1.49430900
 C                  7.23824600    2.49663100   -2.03245700
 H                  5.52823500    1.30180500   -2.54699200
 C                  7.87996500    3.24157800   -1.03968000
 H                  7.79614400    3.91979900    1.00773100
 H                  7.67692500    2.41527800   -3.02330100
 H                  8.82409900    3.73588100   -1.25212700
 Ni                -0.23733000   -0.83777600    0.60357000
 C                 -1.76876300    1.78253200   -0.54050600
 N                 -1.15952300    0.90956300   -0.09052300
 C                 -0.60665800   -0.70393900    2.52214100
 C                 -1.96865200   -0.57099500    2.85447900
 C                  0.34936800   -0.28920700    3.46023100
 C                 -2.35622400   -0.02383500    4.07786500
 H                 -2.73727300   -0.89225500    2.15500600
 C                 -0.04106300    0.25372800    4.69074200
 H                  1.40911800   -0.38142900    3.24245700
 C                 -1.39317500    0.38910600    5.00606300
 H                 -3.41450700    0.07838700    4.30738200
 H                  0.72012700    0.56973300    5.40071000
 H                 -1.69645000    0.80796500    5.96202800
 H                 -4.33188000    3.05300400   -2.36751400
 H                 -4.36577300    5.77886300    0.93702400
 H                 -1.95794000    3.23874100   -2.00391600
 C                  1.41461900   -4.40953100    2.42566700
 C                  1.38493100   -2.99226400    1.82323500
 C                 -0.02937300   -2.52412200    1.56070300
 C                 -1.07141800   -3.37146800    1.53384500
 C                 -0.94546900   -4.87360200    1.66503600
 C                  0.51198700   -5.35350700    1.62379900
 H                  1.06881400   -4.36906000    3.46835500
 H                  1.90340100   -2.29450300    2.49017500
 H                 -2.08494500   -2.99385300    1.40975800
 H                 -1.42036300   -5.18340900    2.61062000
 H                  0.85652700   -5.37694500    0.58041200
 O                 -2.56117000   -2.12971100   -1.50680200
 S                 -1.30672200   -1.94055600   -2.26156500
 O                 -1.40168600   -1.22192800   -3.54348200
 O                 -0.13650700   -1.50798600   -1.41448800
 C                 -0.78835200   -3.66219500   -2.73783900
 F                 -0.67569600   -4.44892300   -1.65470700
 F                  0.39804500   -3.64199000   -3.36487200
 F                 -1.69412600   -4.21023500   -3.56179700
 H                 -1.53102000   -5.35522000    0.86993100
 H                  0.58191800   -6.37956100    2.00573500
 H                  2.44785200   -4.77869600    2.44391600
 H                  1.95335200   -2.98511200    0.88257500

78   
IN54a  SCF Done:  E(UM06) =  -2593.47126102
 O                 -2.61753000   -3.51839600   -1.57903000
 C                 -3.10250800   -3.49230800   -0.46754700
 C                 -2.80531600   -2.41949200    0.59234200
 O                 -3.95768000   -4.38967700    0.02407900
 C                 -4.33944600   -5.48409600   -0.86249900
 H                 -3.43199500   -6.02143300   -1.15292400
 C                 -5.30741600   -6.36653700   -0.10386600
 H                 -5.61140100   -7.20127800   -0.74521200
 H                 -4.84326100   -6.77812800    0.79875300
 H                 -6.20562700   -5.81059800    0.18534000
 C                 -4.08046400   -1.67160900    1.10675800
 H                 -3.76912500   -0.97111100    1.88771700
 C                 -4.83704400   -0.94629000    0.02764000
 C                 -5.01567400    0.37708500    0.01360300
 H                 -4.60723400    1.01357200    0.79607600
 H                 -5.58422600    0.86323600   -0.77623400
 H                 -5.26577900   -1.55743700   -0.76839300
 C                  2.47141500    0.04601400    0.75768800
 C                  3.70445200   -0.52165600    1.05094500
 C                  4.41857700   -1.20771700    0.05403500
 C                  3.81512400   -1.27990600   -1.21295700
 C                  2.57889500   -0.68543200   -1.42654600
 N                  1.90596800   -0.02258500   -0.46470500
 H                  1.91043500    0.57657300    1.51968200
 H                  4.11048500   -0.40669400    2.05025300
 H                  4.28941800   -1.81594000   -2.02797900
 H                  2.09585600   -0.74556200   -2.39687500
 C                  5.73773900   -1.82752300    0.32409800
 C                  6.72358600   -1.88135600   -0.67751800
 C                  6.03015700   -2.37487100    1.58610400
 C                  7.96524800   -2.46255700   -0.42311600
 H                  6.52719900   -1.44303500   -1.65175000
 C                  7.27027600   -2.96149200    1.83637600
 H                  5.27552100   -2.36566900    2.36730100
 C                  8.24252300   -3.00624000    0.83382700
 H                  8.71842100   -2.48557400   -1.20609200
 H                  7.47465600   -3.38885300    2.81430200
 H                  9.20934200   -3.46149300    1.03072600
 Ni                 0.08273100    0.79557400   -0.84770900
 C                 -1.82195400   -1.47383800    0.06591200
 N                 -1.05840500   -0.68736800   -0.30357800
 C                 -0.67850100    2.04132000   -3.07588000
 C                 -2.05783300    2.31560700   -2.97096300
 C                 -0.24694400    1.23897800   -4.15332600
 C                 -2.96584600    1.78845600   -3.88853800
 H                 -2.42070800    2.96206300   -2.17782100
 C                 -1.15792300    0.71243600   -5.06894100
 H                  0.80997400    1.02100500   -4.27436600
 C                 -2.52282300    0.98070500   -4.93940100
 H                 -4.02251600    2.02204400   -3.78809300
 H                 -0.79867400    0.09324100   -5.88687200
 H                 -3.23202600    0.57462800   -5.65548800
 H                 -4.70781300   -2.44203800    1.56932400
 H                 -4.79042100   -5.05540400   -1.76206900
 H                 -2.34469000   -2.92440100    1.45183900
 C                  2.40481100    4.01870900   -1.81129500
 C                  1.71740200    2.90241300   -2.61268100
 C                  0.31284400    2.58758200   -2.09627200
 C                 -0.05312100    2.94993500   -0.81527000
 C                  0.83126900    3.72862000    0.13039700
 C                  2.30101100    3.77221300   -0.30339300
 H                  1.92988100    4.98007000   -2.05296400
 H                  1.64341100    3.19764500   -3.66585700
 H                 -1.09602100    2.87948800   -0.50277100
 H                  0.43004500    4.75449100    0.17296300
 H                  2.79364100    2.82263600   -0.05556200
 O                 -2.37255900    3.12720500    4.21606300
 S                 -2.33530600    2.11892800    3.13680000
 O                 -3.32737300    1.02216000    3.25292100
 O                 -2.15518700    2.65919400    1.76767500
 C                 -0.72769700    1.23404100    3.44805400
 F                  0.33320900    2.05957400    3.30857400
 F                 -0.55247200    0.21297300    2.57929300
 F                 -0.68091700    0.71943200    4.68848200
 H                  0.72062200    3.33434600    1.14596000
 H                  2.82777400    4.55666400    0.25309100
 H                  3.45354200    4.09559200   -2.12275600
 H                  2.34211900    1.99924600   -2.59566200

76  
IN55a  SCF Done:  E(UM06) =  -1877.16943925 
 O                 -0.64571600   -2.33433100    0.97007700
 C                  0.29996900   -1.64449800    1.29006200
 C                  0.76369600   -0.38017700    0.56315600
 O                  1.10136900   -1.89108100    2.33534700
 C                  0.78544100   -3.06901100    3.13021700
 H                 -0.22913600   -2.95805800    3.52474100
 H                  0.80351900   -3.94425900    2.47415200
 C                  1.81588900   -3.16572900    4.23546100
 H                  1.59974400   -4.04371800    4.85436000
 H                  2.82585000   -3.27539400    3.82569700
 H                  1.79253800   -2.27846900    4.87739200
 C                  0.78302400    0.87509700    1.48482100
 H                  1.07320900    1.73756000    0.87576400
 C                 -0.48646200    1.17900900    2.25055100
 C                 -0.82966900    2.48364200    2.61107100
 H                 -0.22493600    3.32600800    2.28278200
 H                 -1.45560800    2.67383700    3.48477300
 H                 -0.88785200    0.35772700    2.84978600
 C                 -4.03531500   -0.41721900    1.19235200
 C                 -4.96891600   -1.32678800    0.71511000
 C                 -5.37883300   -1.26886500   -0.62747700
 C                 -4.80362200   -0.25843500   -1.41598200
 C                 -3.87801800    0.61480200   -0.86150200
 N                 -3.48442700    0.54603400    0.42565700
 H                 -3.70213400   -0.46071800    2.22497900
 H                 -5.35029200   -2.09082600    1.38394800
 H                 -5.08724100   -0.13192800   -2.45530400
 H                 -3.43619600    1.40864900   -1.45330000
 C                 -6.36662700   -2.22381500   -1.18450900
 C                 -6.27870700   -2.64620400   -2.52313800
 C                 -7.41073900   -2.72730100   -0.38802900
 C                 -7.20577500   -3.54611100   -3.04781100
 H                 -5.46561200   -2.28924100   -3.14846600
 C                 -8.34049800   -3.62232400   -0.91645800
 H                 -7.51183900   -2.39768900    0.64205000
 C                 -8.24097400   -4.03606900   -2.24735400
 H                 -7.11538900   -3.86891200   -4.08148100
 H                 -9.14678900   -3.99242100   -0.28885300
 H                 -8.96458600   -4.73541400   -2.65747900
 Ni                -2.15286900    1.89268300    1.22280400
 C                 -0.02307100   -0.17232000   -0.65532500
 N                 -0.58586000    0.02466300   -1.65160900
 C                 -2.33109300    3.59102700    0.20362400
 C                 -2.98096600    4.72859800    0.73823000
 C                 -1.86827700    3.73196300   -1.12605600
 C                 -3.17046700    5.90836100    0.00739000
 H                 -3.35555300    4.70225200    1.76332400
 C                 -2.04061600    4.90753300   -1.86908100
 H                 -1.35367400    2.89813500   -1.60636800
 C                 -2.69747500    6.00434600   -1.30468200
 H                 -3.68193100    6.75519600    0.46332100
 H                 -1.66361900    4.96631700   -2.88941000
 H                 -2.83624000    6.91960500   -1.87625500
 H                  1.60012200    0.70416700    2.19805000
 C                  8.26702500   -0.52419900   -1.00302400
 C                  9.19489500   -0.50095100    0.05337500
 C                 10.56597900   -0.48118100   -0.20198500
 C                 11.03677700   -0.48910700   -1.51746900
 C                 10.12537600   -0.51464700   -2.57622600
 C                  8.75399800   -0.52969400   -2.32222800
 C                  6.80779000   -0.54252000   -0.73132300
 C                  6.27360500   -1.20422700    0.38695500
 C                  4.89766800   -1.19257100    0.59916000
 C                  4.53106500    0.05419600   -1.28196600
 C                  5.89061200    0.10098300   -1.57879000
 H                  8.84101400   -0.47295100    1.07996500
 H                 11.26675400   -0.45343200    0.62826600
 H                 12.10510700   -0.47544300   -1.71592600
 H                 10.48167200   -0.52880400   -3.60280200
 H                  8.05651300   -0.57067200   -3.15397200
 H                  6.91730700   -1.74166600    1.07612900
 H                  4.47375500   -1.70565800    1.46008800
 H                  3.81385400    0.55342500   -1.93058300
 H                  6.22880400    0.65264000   -2.45012900
 N                  4.02402200   -0.57849100   -0.21297000
 H                  1.80769800   -0.55068000    0.24457200

76   
TS36a  SCF Done:  E(UM06) =  -1877.14652496 
 O                  0.08141700   -2.75272300    0.60345800
 C                  0.54936300   -1.78725100    1.19530900
 C                  0.80471700   -0.45760400    0.63317200
 O                  0.97670100   -1.87647500    2.49455800
 H                  2.28654200   -0.57574700    0.20317100
 C                  0.81998300   -3.16425900    3.12436200
 H                 -0.23927400   -3.44320000    3.11590100
 H                  1.36480200   -3.91928400    2.54729200
 C                  1.35343300   -3.05243100    4.53989100
 H                  1.24521300   -4.01515100    5.05256700
 H                  2.41518700   -2.78060900    4.54163400
 H                  0.80258800   -2.29599300    5.11007900
 C                  0.90924700    0.75691900    1.56993600
 H                  1.23060100    1.62949200    0.98785200
 C                 -0.33269000    1.11954000    2.36487100
 C                 -0.61667800    2.41852100    2.77697300
 H                  0.03184200    3.24613000    2.49655200
 H                 -1.26596800    2.60484300    3.63431700
 H                 -0.80378500    0.28815800    2.89477400
 C                 -3.68737300   -0.46340200    1.14564000
 C                 -4.61638200   -1.36399900    0.64290800
 C                 -5.14988400   -1.17334100   -0.64285300
 C                 -4.69435800   -0.04937200   -1.35114200
 C                 -3.76415000    0.80545700   -0.77530800
 N                 -3.25662500    0.61385000    0.45803500
 H                 -3.25873100   -0.60684700    2.13308000
 H                 -4.89951100   -2.22177700    1.24374800
 H                 -5.07514800    0.17833400   -2.34102700
 H                 -3.41006900    1.68395400   -1.30367500
 C                 -6.14444200   -2.10789700   -1.22234700
 C                 -6.15777400   -2.37693700   -2.60271900
 C                 -7.09706200   -2.74178500   -0.40481200
 C                 -7.09504600   -3.25424500   -3.14739900
 H                 -5.41520400   -1.91782300   -3.24886500
 C                 -8.03759800   -3.61380400   -0.95240600
 H                 -7.11868700   -2.53154000    0.66069400
 C                 -8.03955300   -3.87419400   -2.32519600
 H                 -7.08320900   -3.45770100   -4.21481200
 H                 -8.77292800   -4.08584200   -0.30628700
 H                 -8.77114000   -4.55569100   -2.75094200
 Ni                -1.92114300    1.94649200    1.29551600
 C                  0.15971400   -0.22925400   -0.61750100
 N                 -0.28779600   -0.00260500   -1.67575800
 C                 -1.97077500    3.63467400    0.23470500
 C                 -2.48205000    4.84568700    0.76077100
 C                 -1.54537200    3.70347400   -1.11430700
 C                 -2.57732700    6.02401800    0.00937000
 H                 -2.81920100    4.87983700    1.79870300
 C                 -1.62212700    4.87558600   -1.87873800
 H                 -1.13724700    2.81157900   -1.59231700
 C                 -2.14397600    6.04537200   -1.31963800
 H                 -2.98394000    6.92764700    0.46217100
 H                 -1.27725700    4.87459300   -2.91218300
 H                 -2.20920800    6.95848300   -1.90769800
 H                  1.71906200    0.55396000    2.28556000
 C                  7.59606200   -0.60308800   -1.08779100
 C                  8.57938300   -0.64388200   -0.08249800
 C                  9.93329400   -0.64647100   -0.41423900
 C                 10.32843100   -0.61751800   -1.75418300
 C                  9.36085500   -0.58094200   -2.76162900
 C                  8.00617300   -0.56912800   -2.43309200
 C                  6.15748700   -0.59547100   -0.73686200
 C                  5.67688500   -1.26808200    0.40350000
 C                  4.32598700   -1.23795800    0.70450000
 C                  3.87453300    0.07180200   -1.17474600
 C                  5.21318300    0.08500900   -1.52922200
 H                  8.28518700   -0.64457000    0.96294400
 H                 10.67979900   -0.66604800    0.37494600
 H                 11.38399600   -0.62309600   -2.01167900
 H                  9.66032000   -0.56641300   -3.80586700
 H                  7.26427700   -0.56248100   -3.22631000
 H                  6.34692200   -1.83028200    1.04358400
 H                  3.90810900   -1.74144700    1.56982500
 H                  3.11103800    0.58175300   -1.75235500
 H                  5.51895200    0.64195600   -2.40726500
 N                  3.45419900   -0.57836400   -0.07661600

76   
IN56a  SCF Done:  E(UM06) =  -1877.14937907 
 O                  0.16479800   -2.79392400    0.93946100
 C                  0.48989800   -1.75126900    1.50767000
 C                  0.66234200   -0.44811100    0.90884500
 O                  0.78609500   -1.73841900    2.85638500
 H                  2.44016600   -0.63584200    0.39451000
 C                  0.67920800   -3.00113700    3.53296800
 H                 -0.33510700   -3.39776700    3.41147400
 H                  1.36775300   -3.72282600    3.07776800
 C                  1.00949600   -2.77053200    4.99638400
 H                  0.93748000   -3.71536600    5.54760700
 H                  2.02711400   -2.38088600    5.11516500
 H                  0.31296100   -2.05540700    5.44865200
 C                  0.79316800    0.81826900    1.75495300
 H                  1.17027200    1.63910400    1.13159300
 C                 -0.46637400    1.28441000    2.46695700
 C                 -0.73703500    2.61857200    2.75414300
 H                 -0.05726600    3.40575600    2.43380200
 H                 -1.42024800    2.89250300    3.55999100
 H                 -0.98564300    0.50998600    3.03682000
 C                 -3.73848600   -0.37273400    1.11816600
 C                 -4.61988500   -1.30988000    0.59683200
 C                 -5.03935700   -1.20760800   -0.74015600
 C                 -4.52258400   -0.13098800   -1.47931900
 C                 -3.64640900    0.76550200   -0.88221300
 N                 -3.24929600    0.65942000    0.40112300
 H                 -3.39816300   -0.44869100    2.14647100
 H                 -4.95381700   -2.12757200    1.22654500
 H                 -4.81436000    0.02887400   -2.51187700
 H                 -3.24734800    1.60929300   -1.43463000
 C                 -5.98179300   -2.18342000   -1.33865200
 C                 -5.87908800   -2.54320200   -2.69428700
 C                 -6.99994000   -2.76744900   -0.56397300
 C                 -6.76680900   -3.46012100   -3.25648200
 H                 -5.08451600   -2.12395300   -3.30451000
 C                 -7.89035400   -3.67975700   -1.12944600
 H                 -7.11180800   -2.48712300    0.47951700
 C                 -7.77679000   -4.03030600   -2.47724900
 H                 -6.66500700   -3.73334100   -4.30335700
 H                 -8.67705200   -4.11275800   -0.51737800
 H                 -8.46957100   -4.74293200   -2.91674000
 Ni                -1.98044800    2.04556600    1.24978100
 C                  0.19113600   -0.30636900   -0.41269700
 N                 -0.12908800   -0.14235200   -1.53205600
 C                 -1.97172000    3.66766300    0.08923900
 C                 -2.57857500    4.88481700    0.48404800
 C                 -1.40023600    3.67981200   -1.20643600
 C                 -2.62475000    6.01697100   -0.33960600
 H                 -3.03218500    4.96192800    1.47432700
 C                 -1.42753500    4.80531300   -2.04107200
 H                 -0.91423600    2.77900800   -1.58457600
 C                 -2.04482600    5.98332700   -1.61137800
 H                 -3.10808300    6.92766900    0.01251000
 H                 -0.96954100    4.76154600   -3.02870000
 H                 -2.07183900    6.86042800   -2.25470700
 H                  1.56109200    0.64038000    2.52200500
 C                  7.53531300   -0.65368800   -1.14841400
 C                  8.56632600   -0.44646600   -0.21337600
 C                  9.89946000   -0.43710500   -0.61924700
 C                 10.22663600   -0.64448300   -1.96183600
 C                  9.21179900   -0.85684100   -2.89867100
 C                  7.87690300   -0.85674000   -2.49847600
 C                  6.11973900   -0.65430700   -0.72008200
 C                  5.74132200   -1.10327700    0.56197100
 C                  4.41203700   -1.08831500    0.93778300
 C                  3.78006800   -0.21309500   -1.15256900
 C                  5.09504900   -0.20480100   -1.57711200
 H                  8.32530400   -0.26028800    0.82878200
 H                 10.68268800   -0.26288900    0.11308900
 H                 11.26654400   -0.64042000   -2.27637000
 H                  9.45916300   -1.02749700   -3.94260000
 H                  7.10054500   -1.04557400   -3.23363400
 H                  6.47660100   -1.48590100    1.25986500
 H                  4.06201500   -1.42654500    1.90585700
 H                  2.95133700    0.12261200   -1.76429500
 H                  5.31893000    0.17367300   -2.56710800
 N                  3.46939500   -0.64738600    0.08382900

76   
IN57a  SCF Done:  E(UM06) =  -1877.16324432 
 O                 -2.81792100   -1.91622200    1.22217100
 C                 -1.68507700   -2.24442000    1.54136900
 C                 -0.79966000   -3.12444500    0.63443700
 O                 -1.20951400   -1.81559900    2.70834900
 C                  0.12852800   -2.11668400    3.21412000
 H                  0.15892100   -3.17060100    3.50359600
 H                  0.86515400   -1.93366300    2.42736800
 C                  0.35998100   -1.21134100    4.40620500
 H                  1.35009200   -1.41926900    4.82673200
 H                  0.32364800   -0.15733800    4.11109900
 H                 -0.38963400   -1.38602400    5.18485800
 C                 -1.40391700   -3.33114800   -0.77844400
 H                 -0.74789100   -4.04578200   -1.29580900
 C                 -1.49152200   -2.04011700   -1.56191400
 C                 -2.42898200   -1.83681100   -2.57320600
 H                 -3.15366300   -2.61255700   -2.82269800
 H                 -2.26126200   -1.09770500   -3.35411500
 H                 -0.59445100   -1.42123400   -1.54225400
 C                 -1.36141900    1.48308500   -1.39902900
 C                 -0.67221200    2.66300400   -1.14850900
 C                 -0.67793800    3.21702600    0.14313900
 C                 -1.40983900    2.52137100    1.12027700
 C                 -2.07709500    1.35003200    0.78420300
 N                 -2.05656800    0.82123200   -0.45473400
 H                 -1.35983700    1.04086600   -2.39075700
 H                 -0.11809600    3.13216400   -1.95471700
 H                 -1.48732200    2.89887000    2.13449100
 H                 -2.65845900    0.80896500    1.52374300
 C                  0.04931800    4.47105900    0.45525900
 C                  0.65185600    4.65948500    1.71200900
 C                  0.15481200    5.49698900   -0.50086600
 C                  1.34098000    5.83687600    2.00164200
 H                  0.60263500    3.87142400    2.45806100
 C                  0.83933100    6.67604000   -0.20736700
 H                 -0.32295200    5.38189100   -1.46949800
 C                  1.43643900    6.84984200    1.04391600
 H                  1.80788600    5.96060200    2.97511000
 H                  0.90085600    7.46195600   -0.95535700
 H                  1.97130000    7.76800400    1.27139000
 Ni                -3.14225400   -0.90210700   -0.89982700
 C                 -0.55497100   -4.42108000    1.27730000
 N                 -0.36663900   -5.45849200    1.76412800
 C                 -7.46714400   -0.87662600   -0.88828100
 C                 -6.11756800   -1.24968300   -0.85235500
 C                 -5.05237100   -0.31862500   -0.94122800
 C                 -5.45967300    1.03068400   -1.07334300
 C                 -6.80260200    1.42601800   -1.11252900
 C                 -7.81799700    0.46990700   -1.01977900
 H                 -8.24477100   -1.63591200   -0.81361000
 H                 -5.89308800   -2.31322100   -0.74740000
 H                 -4.70107800    1.81184200   -1.14670700
 H                 -7.05784700    2.48024400   -1.21502500
 H                 -8.86379500    0.76880300   -1.04909500
 C                  3.30147100   -2.71974000    0.21442300
 C                  4.63086200   -2.45396400   -0.10108800
 C                  5.01396100   -1.14737400   -0.44712900
 C                  3.99960600   -0.17524000   -0.45074900
 C                  2.69780200   -0.53864800   -0.11773800
 N                  2.33425500   -1.78831500    0.21267500
 H                  2.99836900   -3.72820900    0.48872700
 H                  5.36169000   -3.25517500   -0.05541900
 H                  4.21330600    0.85163800   -0.72963300
 H                  1.90617000    0.20814900   -0.12284400
 C                  6.41880200   -0.81292200   -0.78982000
 C                  6.96351500    0.43955500   -0.45475000
 C                  7.23704700   -1.74344500   -1.45489400
 C                  8.28606400    0.74935800   -0.77147800
 H                  6.35740600    1.16601000    0.07907400
 C                  8.55784500   -1.43037600   -1.77538800
 H                  6.83035500   -2.70832400   -1.74397600
 C                  9.08806700   -0.18367100   -1.43366400
 H                  8.69175200    1.71885500   -0.49484600
 H                  9.17132200   -2.15984500   -2.29743400
 H                 10.11800700    0.05872300   -1.68127600
 H                 -2.38738700   -3.80612300   -0.69479500
 H                  0.18012800   -2.62924400    0.52101400

76   
TS37a  SCF Done:  E(UM06) =  -1877.14106326 
 O                 -2.42264700   -1.60727300    1.04087000
 C                 -1.56896400   -2.46249800    1.32243000
 C                 -0.87019900   -3.27329300    0.31543800
 O                 -1.28624600   -2.54562100    2.64005700
 H                  0.50891200   -2.70033200    0.19338500
 C                 -0.19414800   -3.30707600    3.21025800
 H                 -0.49093400   -4.35611300    3.28947100
 H                  0.68596000   -3.24001600    2.56419300
 C                  0.09197600   -2.71675800    4.57853800
 H                  0.89720400   -3.28386400    5.05922000
 H                  0.40434000   -1.66979800    4.49845900
 H                 -0.79481400   -2.76820000    5.21905300
 C                 -1.42097500   -3.17662700   -1.13186100
 H                 -0.83001200   -3.87922200   -1.73917500
 C                 -1.35823700   -1.79550900   -1.75274700
 C                 -2.27847600   -1.36303100   -2.71408600
 H                 -3.07679100   -2.02278700   -3.05587100
 H                 -2.02860800   -0.55709600   -3.40152000
 H                 -0.39573800   -1.28823200   -1.69000100
 C                 -1.32126200    1.92537400   -1.37903700
 C                 -0.61933900    3.09862100   -1.13184900
 C                 -0.22343100    3.41597300    0.17850600
 C                 -0.57465800    2.49276900    1.17830000
 C                 -1.27541800    1.33913200    0.84436000
 N                 -1.64874600    1.04387500   -0.41618700
 H                 -1.64029000    1.67228900   -2.38576400
 H                 -0.37158100    3.74981400   -1.96354700
 H                 -0.33207400    2.67896200    2.21944100
 H                 -1.56463300    0.61831400    1.60242100
 C                  0.52117100    4.66046200    0.48936100
 C                  1.46660000    4.69301600    1.53017700
 C                  0.29802400    5.83600700   -0.25004300
 C                  2.16871100    5.86272500    1.81959200
 H                  1.67002800    3.79208100    2.10199800
 C                  0.99746800    7.00619600    0.04367300
 H                 -0.44543500    5.84225000   -1.04180400
 C                  1.93621300    7.02419600    1.07841600
 H                  2.90108400    5.86533700    2.62251900
 H                  0.80274200    7.90685900   -0.53233800
 H                  2.48145100    7.93618600    1.30604100
 Ni                -2.83438200   -0.63412800   -0.87626500
 C                 -0.58143200   -4.63207900    0.66540500
 N                 -0.30061600   -5.74660400    0.87885600
 C                 -7.14820200   -0.18142700   -1.21325800
 C                 -5.82184700   -0.61624400   -1.33593700
 C                 -4.71922900    0.07407700   -0.77190000
 C                 -5.06844700    1.25535500   -0.07272800
 C                 -6.38594200    1.71167000    0.06058700
 C                 -7.43877500    0.99141800   -0.51106600
 H                 -7.95466000   -0.75634200   -1.66757900
 H                 -5.64709200   -1.53513700   -1.89950600
 H                 -4.28085000    1.85124700    0.39248000
 H                 -6.59240300    2.62885500    0.61170700
 H                 -8.46545000    1.33824800   -0.41216200
 C                  2.60015700   -3.16852900   -0.43830400
 C                  3.90441300   -2.76772900   -0.67792000
 C                  4.27616900   -1.42518300   -0.47298100
 C                  3.27485800   -0.54329200   -0.02278300
 C                  1.99035400   -1.01122100    0.19948600
 N                  1.66935500   -2.29928300   -0.00844000
 H                  2.27327600   -4.19409300   -0.57457500
 H                  4.63007600   -3.50469100   -1.00214100
 H                  3.48545700    0.50872100    0.13111300
 H                  1.18894800   -0.36245400    0.53910900
 C                  5.66005000   -0.96011700   -0.72069500
 C                  6.21961900    0.07466700    0.05118600
 C                  6.44133100   -1.54479200   -1.73400900
 C                  7.52375400    0.50801000   -0.18267900
 H                  5.64467400    0.52292500    0.85633700
 C                  7.74197700   -1.10300000   -1.97117600
 H                  6.02139400   -2.32824200   -2.35770700
 C                  8.28812800   -0.07704600   -1.19561100
 H                  7.94471200    1.30013800    0.43023500
 H                  8.32700200   -1.55765700   -2.76575000
 H                  9.30327700    0.26406400   -1.37900100
 H                 -2.45725900   -3.54447200   -1.17058500

76   
IN58a  SCF Done:  E(UM06) =  -1877.14636915 
 O                 -2.52104300   -1.64827600    1.04962700
 C                 -1.62571100   -2.49551100    1.29027900
 C                 -1.02919200   -3.31731500    0.28559800
 O                 -1.27899500   -2.52627300    2.60932400
 H                  0.82541600   -2.45244200    0.04255600
 C                 -0.14003900   -3.23016200    3.13752200
 H                 -0.34210800   -4.30494600    3.16235500
 H                  0.73479700   -3.05866900    2.50003900
 C                  0.10311400   -2.69717400    4.53866600
 H                  0.95593200   -3.21779500    4.98929500
 H                  0.32198300   -1.62374000    4.51867800
 H                 -0.77393500   -2.86022500    5.17420000
 C                 -1.59526600   -3.23356900   -1.14319600
 H                 -1.03070600   -3.94836300   -1.76136900
 C                 -1.54186600   -1.85738100   -1.77882900
 C                 -2.49649000   -1.40761100   -2.69980500
 H                 -3.31685500   -2.05570600   -3.01051500
 H                 -2.26366300   -0.60566700   -3.39808300
 H                 -0.56883500   -1.36451700   -1.75602100
 C                 -1.44744300    1.86879300   -1.37760800
 C                 -0.72853400    3.03460400   -1.14456400
 C                 -0.28675600    3.33807500    0.15448700
 C                 -0.60916800    2.40753500    1.15749100
 C                 -1.32779700    1.26052000    0.83742800
 N                 -1.74752900    0.98061200   -0.41209600
 H                 -1.80350100    1.62716900   -2.37475800
 H                 -0.50444600    3.69153300   -1.97843700
 H                 -0.33063200    2.58290400    2.19152000
 H                 -1.59430000    0.52967500    1.59448500
 C                  0.47598200    4.57559500    0.44973800
 C                  1.45424700    4.59565100    1.46022800
 C                  0.23783200    5.75720800   -0.27537700
 C                  2.17346600    5.75879700    1.73380900
 H                  1.66858300    3.69030700    2.02115700
 C                  0.95467300    6.92071900    0.00243500
 H                 -0.53071200    5.77324900   -1.04274700
 C                  1.92609400    6.92610800    1.00672700
 H                  2.93059500    5.75192500    2.51344000
 H                  0.74803400    7.82611800   -0.56190800
 H                  2.48455300    7.83303000    1.22220300
 Ni                -2.95953600   -0.69500700   -0.82644000
 C                 -0.36108000   -4.52507300    0.57226800
 N                  0.22907700   -5.53204200    0.70902500
 C                 -7.27407000   -0.19113800   -1.11502700
 C                 -5.95271800   -0.63489300   -1.25920800
 C                 -4.83773000    0.03479600   -0.69423900
 C                 -5.17052500    1.20697300    0.02847500
 C                 -6.48236700    1.67272700    0.18317100
 C                 -7.54758200    0.97167100   -0.38957000
 H                 -8.09016100   -0.75126300   -1.57086600
 H                 -5.79197400   -1.54486000   -1.84144800
 H                 -4.37336700    1.78824600    0.49641200
 H                 -6.67488000    2.58192700    0.75246400
 H                 -8.57020300    1.32532300   -0.27378300
 C                  2.76196100   -3.06711400   -0.35938600
 C                  4.07260800   -2.67920800   -0.55599600
 C                  4.42785400   -1.31554500   -0.49808700
 C                  3.39637000   -0.38763800   -0.24246200
 C                  2.10114500   -0.82299800   -0.05068700
 N                  1.81391900   -2.13895200   -0.11275200
 H                  2.43109400   -4.09845300   -0.37080800
 H                  4.81873700   -3.44566600   -0.72713200
 H                  3.59615900    0.67653700   -0.21333900
 H                  1.27028700   -0.15662600    0.14830300
 C                  5.82417700   -0.87358200   -0.69161500
 C                  6.30652300    0.27931100   -0.04373600
 C                  6.69707400   -1.59719800   -1.52514000
 C                  7.62487600    0.69272500   -0.22331600
 H                  5.66017300    0.83632800    0.62778800
 C                  8.01149000   -1.17396600   -1.71102400
 H                  6.33988000   -2.47488300   -2.05466500
 C                  8.48008400   -0.02991300   -1.05962300
 H                  7.98563900    1.57725900    0.29382500
 H                  8.66863200   -1.73573600   -2.36871400
 H                  9.50647400    0.29635100   -1.20245000
 H                 -2.63905700   -3.58797100   -1.16115200

55   
TS38a  SCF Done:  E(UM06) =  -1397.98939777 
 C                  1.16088400    0.85652700    0.72136000
 C                  2.53721700    0.79901200    0.89418600
 C                  3.34494600    0.22248200   -0.10108600
 C                  2.68497600   -0.28173200   -1.23460500
 C                  1.30228000   -0.19569700   -1.32586000
 N                  0.54035700    0.36952400   -0.36959900
 H                  0.52222500    1.31513300    1.46897800
 H                  2.97411700    1.22713700    1.78990200
 H                  3.23795200   -0.76433100   -2.03342000
 H                  0.77204600   -0.60608900   -2.17832700
 C                  4.81908300    0.14774200    0.03690700
 C                  5.65117700    0.25001400   -1.09230400
 C                  5.41505900   -0.02826700    1.29842100
 C                  7.03784600    0.18121700   -0.96251600
 H                  5.21234800    0.40904900   -2.07312100
 C                  6.80171300   -0.10368200    1.42513700
 H                  4.79014900   -0.13315600    2.18061900
 C                  7.61796600    0.00240700    0.29602300
 H                  7.66540200    0.27222200   -1.84495800
 H                  7.24432300   -0.25074300    2.40660000
 H                  8.69850000   -0.05389900    0.39625500
 Ni                -1.53759700    0.54042700   -0.58740900
 O                 -0.97812400   -3.12973800   -0.25097800
 C                 -1.31316300   -4.32785100    0.50661100
 H                 -2.38058300   -4.53507500    0.39206900
 H                 -1.09780700   -4.14711000    1.56235300
 C                 -0.46565300   -5.45722800   -0.04488900
 H                 -0.67800100   -6.37419400    0.51647100
 H                 -0.68896300   -5.63779500   -1.10177000
 H                  0.60159500   -5.23248300    0.05569500
 C                 -1.82675300   -2.11510900   -0.43536000
 C                 -3.03995400   -2.31360300    1.74406900
 N                 -3.13206300   -2.65896100    2.86038300
 C                 -2.95061100   -1.81187300    0.42851000
 H                 -2.16748200   -0.10778200    0.61819500
 C                 -4.27208900   -1.42876000   -0.27756500
 H                 -4.37075300   -2.03337000   -1.18760900
 H                 -5.09402100   -1.72200900    0.38709400
 C                 -4.43884700    0.02632900   -0.63507400
 H                 -4.54437000    0.71312200    0.20375300
 C                 -4.48872300    0.50499900   -1.88345000
 H                 -4.39496600   -0.14709700   -2.75046100
 H                 -4.63382200    1.56491300   -2.07990500
 O                 -1.56830000   -1.37698000   -1.42734300
 C                 -1.85731100    2.30861300    0.12394300
 C                 -2.67835000    2.70146800    1.19712900
 C                 -1.20710600    3.33179200   -0.59585000
 C                 -2.85071900    4.04989400    1.53111500
 H                 -3.19767700    1.95000800    1.78822500
 C                 -1.38490600    4.68384300   -0.27652700
 H                 -0.54419200    3.08008200   -1.42427600
 C                 -2.20754500    5.04678000    0.79265700
 H                 -3.48952300    4.32108800    2.36937500
 H                 -0.87583200    5.44959800   -0.85860500
 H                 -2.34313200    6.09470800    1.04949300

55   
IN59a  SCF Done:  E(UM06) =  -1397.98485680 
 C                  1.80633400   -1.01823300    0.80254100
 C                  3.18167500   -1.18634100    0.74957300
 C                  3.94232400   -0.48216300   -0.19922000
 C                  3.23542000    0.37222500   -1.06477200
 C                  1.86031400    0.49821100   -0.95399200
 N                  1.15199400   -0.18397000   -0.03140000
 H                  1.20259700   -1.55117600    1.52983200
 H                  3.65227100   -1.84980300    1.46615900
 H                  3.74633200    0.92756800   -1.84343000
 H                  1.29583200    1.14891800   -1.61078500
 C                  5.41333300   -0.63194800   -0.28159000
 C                  6.22373600    0.45202400   -0.66463900
 C                  6.02888800   -1.85914000    0.02508600
 C                  7.60909700    0.31234900   -0.73594100
 H                  5.77207500    1.41594400   -0.88046800
 C                  7.41378400   -1.99803400   -0.05481500
 H                  5.42061200   -2.71597600    0.30020100
 C                  8.20862900   -0.91298800   -0.43359100
 H                  8.22060000    1.16345400   -1.02276500
 H                  7.87180000   -2.95637600    0.17403600
 H                  9.28810100   -1.02183800   -0.49270500
 Ni                -0.72756900   -0.06577900    0.15131300
 O                 -3.36808400    0.21835700   -1.38669400
 C                 -4.18525000   -0.08505600   -2.54364200
 H                 -5.13946300    0.44207800   -2.46435100
 H                 -4.37901900   -1.16217500   -2.56821300
 C                 -3.41646200    0.36566800   -3.77090800
 H                 -4.01767900    0.17142200   -4.66645600
 H                 -3.20392600    1.43956800   -3.72766400
 H                 -2.46953200   -0.17681900   -3.86337600
 C                 -3.52924900   -0.40698600   -0.20082300
 C                 -5.93701600   -0.90971300   -0.37793600
 N                 -7.01329000   -0.84521700   -0.83744900
 C                 -4.68725600   -1.01989000    0.26176500
 H                 -0.80702800   -0.83464700   -1.14086600
 C                 -4.65614700   -1.79260500    1.58268300
 H                 -4.10173300   -1.22392100    2.33721000
 H                 -5.68795200   -1.88585100    1.94653500
 C                 -4.05974800   -3.17303000    1.44644700
 H                 -4.53363600   -3.81899200    0.70524800
 C                 -3.02926000   -3.63682200    2.15835800
 H                 -2.53506200   -3.02413000    2.91141200
 H                 -2.64985600   -4.64796500    2.02605200
 O                 -2.48040700   -0.36811000    0.56176100
 C                 -0.65562000    1.83305400    0.67575200
 C                  0.29515900    2.31451700    1.58804600
 C                 -1.61412100    2.72092200    0.16484900
 C                  0.27645300    3.65462600    1.99714600
 H                  1.05942900    1.65521600    1.99428100
 C                 -1.61782000    4.06490300    0.55629800
 H                 -2.36615200    2.36957700   -0.53625700
 C                 -0.67613700    4.53320000    1.47709600
 H                  1.01311300    4.00936200    2.71492900
 H                 -2.36440400    4.74258900    0.14758400
 H                 -0.68475600    5.57560600    1.78588000

55
TS2a-1-1  SCF Done:  E(UM06) =  -1398.04000951 
 O                 -1.69428300   -2.77144800   -0.90222500
 C                 -2.62863400   -2.57241500   -0.15479700
 C                 -2.54993400   -1.69297400    1.09915700
 O                 -3.86398500   -3.05814600   -0.33081600
 C                 -4.07799200   -3.88764100   -1.50727200
 H                 -3.84878200   -3.29223200   -2.39630800
 H                 -3.37994300   -4.72929600   -1.46867500
 C                 -5.52125900   -4.34524400   -1.48653000
 H                 -5.71382800   -4.97519900   -2.36217300
 H                 -5.73581800   -4.93165300   -0.58672300
 H                 -6.20672700   -3.49155200   -1.51964300
 C                 -3.31654900   -0.34255200    0.89746000
 H                 -3.21545000    0.21884200    1.83382200
 C                 -2.79196200    0.47635800   -0.26681900
 C                 -2.95960400    1.93961400   -0.21955800
 H                 -3.44517700    2.32660000    0.67837600
 H                 -3.37791900    2.39234400   -1.11954600
 H                 -3.02198600    0.03673400   -1.24163800
 C                  1.38061000   -0.05452600   -1.20808000
 C                  2.67853300   -0.54341600   -1.21887900
 C                  3.46169300   -0.49383700   -0.05227800
 C                  2.85387200    0.06646200    1.08541600
 C                  1.55088000    0.53580400    1.01784400
 N                  0.80625700    0.48596400   -0.10995500
 H                  0.76052200   -0.10131600   -2.09717700
 H                  3.06380100   -0.98498200   -2.13161900
 H                  3.39739700    0.16270700    2.01916500
 H                  1.07458900    0.97878800    1.88668900
 C                  4.85257100   -1.00418900   -0.02205500
 C                  5.37954800   -1.58864500    1.14413400
 C                  5.67725500   -0.91240700   -1.15815800
 C                  6.68863900   -2.06804600    1.17130000
 H                  4.75419400   -1.69287300    2.02608800
 C                  6.98792900   -1.38726900   -1.12693300
 H                  5.30110800   -0.44250000   -2.06224200
 C                  7.49841000   -1.96789200    0.03699100
 H                  7.07421600   -2.52568600    2.07834600
 H                  7.61260900   -1.29798900   -2.01160300
 H                  8.51925500   -2.33945200    0.05994900
 Ni                -0.98637000    1.29496000   -0.17581400
 C                 -1.50029700    3.19753700   -0.12462600
 C                 -1.21707000    3.92473300   -1.30030400
 C                 -1.29592200    3.84248900    1.11391300
 C                 -0.68981500    5.21678100   -1.23913200
 H                 -1.41225300    3.47281700   -2.27188600
 C                 -0.77000300    5.13525500    1.17507100
 H                 -1.55433600    3.32707300    2.03796600
 C                 -0.46055800    5.82703300   -0.00107900
 H                 -0.46500600    5.75259100   -2.15908000
 H                 -0.60970300    5.60804000    2.14187600
 H                 -0.06094400    6.83675800    0.04631100
 H                 -4.38435400   -0.59393900    0.79322800
 C                 -3.05973100   -2.40863300    2.27300000
 N                 -3.45972300   -2.94552400    3.22211900
 H                 -1.49034600   -1.47411100    1.26175500

55
TS2a-1-2  SCF Done:  E(UM06) =  -1398.04431829
 O                 -2.74747400   -2.90592700   -0.17151500
 C                 -3.61893200   -2.26782000    0.38167300
 C                 -3.40029400   -1.24369300    1.49837500
 O                 -4.92384500   -2.35000800    0.09266400
 H                 -4.08189200   -1.49893600    2.32006000
 C                 -5.29533300   -3.25751300   -0.98254200
 H                 -4.78663900   -2.93720200   -1.89685800
 H                 -4.94166800   -4.26077600   -0.72699200
 C                 -6.80219500   -3.20520800   -1.12361700
 H                 -7.11364200   -3.87942400   -1.92927500
 H                 -7.29663600   -3.52303500   -0.19931300
 H                 -7.14070500   -2.19352000   -1.37195600
 C                 -3.73855700    0.20856400    1.01971300
 H                 -3.52095300    0.87843700    1.86000500
 C                 -3.00804600    0.66472400   -0.23004000
 C                 -2.75488800    2.10065800   -0.39764000
 H                 -3.14092400    2.74365300    0.39488000
 H                 -2.97880900    2.51109300   -1.38296800
 H                 -3.36203300    0.16739700   -1.13860600
 C                  1.17820200   -0.85172400   -0.90820000
 C                  2.45996600   -1.38202400   -0.88382600
 C                  3.47665000   -0.73149600   -0.16392800
 C                  3.11436000    0.45264700    0.50077600
 C                  1.80960900    0.91945500    0.42944300
 N                  0.84021000    0.28495500   -0.26148800
 H                  0.38146200   -1.35026500   -1.45077900
 H                  2.65218300   -2.31294100   -1.40624500
 H                  3.84661900    1.02752600    1.05757300
 H                  1.51684200    1.83816600    0.92756800
 C                  4.85874600   -1.26528000   -0.10839600
 C                  5.64554700   -1.10128000    1.04598400
 C                  5.41308400   -1.94648600   -1.20719800
 C                  6.94476000   -1.60492400    1.09991400
 H                  5.22958100   -0.60118400    1.91566600
 C                  6.71461700   -2.44433700   -1.15323100
 H                  4.83364400   -2.06578600   -2.11815100
 C                  7.48499200   -2.27676900    0.00033900
 H                  7.53298400   -1.47696000    2.00462700
 H                  7.12872300   -2.95905600   -2.01606900
 H                  8.49832900   -2.66688200    0.04217600
 Ni                -1.04890600    0.89614100   -0.25960800
 C                 -2.03433500   -1.34292400    2.02169800
 N                 -0.97718900   -1.39958000    2.49895800
 C                 -1.00087000    2.91822300   -0.27356400
 C                 -0.54368000    3.55607000   -1.44518800
 C                 -0.67436000    3.51898900    0.96127700
 C                  0.24457800    4.70799800   -1.38623600
 H                 -0.80974100    3.14449800   -2.41833000
 C                  0.11293200    4.67233300    1.02428500
 H                 -1.04846200    3.08115300    1.88626100
 C                  0.58002400    5.27195300   -0.15030900
 H                  0.59253000    5.17171700   -2.30727800
 H                  0.35475500    5.10912500    1.99135000
 H                  1.18519200    6.17380800   -0.10410900
 H                 -4.83144400    0.21649200    0.88693700
 
55
TS2a-1-3  SCF Done:  E(UM06) =  -1398.0454058
 O                 -4.43559400   -3.27628400   -1.69417700
 C                 -3.98560900   -2.67398800   -0.74229400
 C                 -2.82261100   -1.68113100   -0.85430500
 O                 -4.47564100   -2.73104900    0.50173800
 C                 -5.63128500   -3.59202500    0.70722600
 H                 -6.44038300   -3.24465400    0.05755700
 H                 -5.36250000   -4.60887200    0.40612200
 C                 -6.00473500   -3.51290600    2.17249600
 H                 -6.87328100   -4.15419300    2.35969800
 H                 -5.18109700   -3.85472400    2.80837900
 H                 -6.26589200   -2.48835500    2.45865800
 C                 -3.37799900   -0.22286600   -1.00870800
 H                 -3.76067000    0.09667500   -0.03245100
 C                 -2.37268500    0.77728500   -1.55210200
 C                 -2.51915500    2.18528300   -1.13558800
 H                 -3.33975300    2.37980900   -0.44287700
 H                 -2.50120500    2.92251700   -1.93996600
 H                 -2.20438000    0.64865700   -2.62608300
 C                  1.78643100    0.08555700   -1.46520000
 C                  3.06156300   -0.44862600   -1.35344800
 C                  3.63975800   -0.63298900   -0.08514200
 C                  2.85947000   -0.25107600    1.01983700
 C                  1.59006500    0.27411400    0.82730900
 N                  1.04410900    0.44973900   -0.39610300
 H                  1.32303300    0.22078100   -2.43702800
 H                  3.58834300   -0.74155800   -2.25526000
 H                  3.24114100   -0.34052700    2.03112100
 H                  0.97955400    0.57498500    1.67219400
 C                  4.99860500   -1.20147000    0.07776200
 C                  5.31822800   -1.99244200    1.19634300
 C                  5.99811600   -0.96208300   -0.88287500
 C                  6.59663400   -2.52856700    1.34707800
 H                  4.55622000   -2.21106900    1.93885100
 C                  7.27735500   -1.49467300   -0.72734400
 H                  5.78114300   -0.33520400   -1.74301000
 C                  7.58129200   -2.28095700    0.38706600
 H                  6.82161600   -3.14541400    2.21295200
 H                  8.03887200   -1.29047700   -1.47516000
 H                  8.57784000   -2.69742100    0.50639200
 Ni                -0.70702200    1.33477100   -0.61491200
 C                 -1.90800500   -1.78880200    0.28582700
 N                 -1.20404100   -1.88556000    1.20491100
 C                 -1.25285600    3.13204600   -0.02555800
 C                 -0.60257500    4.22958200   -0.62742900
 C                 -1.53743600    3.21069300    1.35506100
 C                 -0.19777600    5.33135800    0.13026300
 H                 -0.41126400    4.21929400   -1.69957700
 C                 -1.13173700    4.31206100    2.11258900
 H                 -2.08456600    2.40252000    1.83849400
 C                 -0.45706300    5.37638700    1.50439300
 H                  0.31554800    6.15988700   -0.35341100
 H                 -1.35102200    4.34505800    3.17784400
 H                 -0.15083500    6.23822700    2.09177500
 H                 -4.25147400   -0.31390300   -1.67522200
 H                 -2.27492200   -1.94482000   -1.76415500 

55
TS2a-2-1  SCF Done:  E(UM06) =  -1398.02916827
 O                 -1.68334400   -1.84824300    1.70421600
 C                 -1.32165800   -2.68085000    0.90024600
 C                 -2.17804100   -3.04711700   -0.33626200
 O                 -0.17470900   -3.33848800    1.13529900
 C                  0.28093600   -4.51250200    0.40490800
 H                 -0.57274600   -5.14591000    0.14677100
 H                  0.77293700   -4.18468600   -0.51411400
 C                  1.24617500   -5.25140400    1.31119800
 H                  1.62981600   -6.13388100    0.78693300
 H                  2.09541300   -4.61456200    1.58021100
 H                  0.74911200   -5.58137900    2.22946900
 C                 -3.41102200   -2.10847500   -0.50585600
 H                 -4.15619500   -2.69562900   -1.06609500
 H                 -3.81575600   -1.95955600    0.49959200
 C                 -3.13948200   -0.77262700   -1.17925400
 C                 -3.88752500    0.40984900   -0.71286600
 H                 -4.56194600    0.23093400    0.12697700
 H                 -4.37820700    0.99250500   -1.49406400
 H                 -3.08803000   -0.85531600   -2.26826100
 C                  0.87489500    0.90525500   -1.42550700
 C                  2.25238200    1.05772300   -1.37687700
 C                  2.94668700    0.81625900   -0.17811900
 C                  2.17095800    0.42032900    0.92531100
 C                  0.79571500    0.28876700    0.79934300
 N                  0.13613400    0.52926900   -0.35660000
 H                  0.32881300    1.07503700   -2.34761500
 H                  2.78063100    1.33913700   -2.28164400
 H                  2.62848900    0.23419300    1.89124800
 H                  0.18558600   -0.02572400    1.63893800
 C                  4.41765400    0.96685500   -0.08411400
 C                  5.17285300    0.13764200    0.76501300
 C                  5.09057400    1.94340000   -0.84077900
 C                  6.55725500    0.27992300    0.85238200
 H                  4.67774800   -0.63982200    1.33952600
 C                  6.47435800    2.08776700   -0.74767300
 H                  4.52537600    2.61059000   -1.48519000
 C                  7.21325600    1.25618900    0.09798900
 H                  7.12451700   -0.37682000    1.50649700
 H                  6.97481600    2.85515800   -1.33210600
 H                  8.29180300    1.36822100    0.16861200
 Ni                -1.83156000    0.53029500   -0.44443400
 C                 -3.08136900    1.95810900    0.09043500
 C                 -3.03325000    3.12342600   -0.70501700
 C                 -3.24925100    2.12025000    1.48263800
 C                 -3.08111100    4.39438900   -0.12795200
 H                 -2.95816900    3.03099700   -1.78773800
 C                 -3.29892500    3.39159100    2.05971800
 H                 -3.34178100    1.24181100    2.11914200
 C                 -3.21035100    4.53496600    1.25829300
 H                 -3.02667700    5.27762000   -0.76122100
 H                 -3.41537300    3.49079900    3.13706700
 H                 -3.25847600    5.52399200    1.70676600
 C                 -1.39734100   -3.08677100   -1.57694200
 N                 -0.81205200   -3.12035200   -2.57984100
 H                 -2.53840100   -4.07219400   -0.15813000

55
TS3a-1-1  SCF Done:  E(UM06) =  -1398.05369403 
 C                  2.39405900    1.88220800   -1.02286000
 C                  1.72598300    0.48949900   -1.16624600
 H                  2.09277700    0.01488900   -2.07713800
 H                  0.45414800    0.97256300   -1.85042900
 C                  1.58146300   -0.36886800   -0.00929500
 C                  1.92960800   -1.85618100   -0.10017500
 H                  1.64887100   -2.23670400   -1.09098200
 H                  1.33031500   -2.41798100    0.62906500
 H                  1.80789700    0.08336800    0.95886400
 C                 -2.88391800   -0.76130900   -1.11158500
 C                 -4.24980800   -0.90220400   -0.92349400
 C                 -4.92859000   -0.06652100   -0.01860300
 C                 -4.14867800    0.88944600    0.65614300
 C                 -2.78545900    0.97104200    0.41717400
 N                 -2.14195600    0.15932200   -0.45336900
 H                 -2.35105600   -1.39124200   -1.81572700
 H                 -4.78277900   -1.64828900   -1.50288900
 H                 -4.59147000    1.55816100    1.38620200
 H                 -2.17146800    1.70029500    0.93482100
 C                 -6.38745300   -0.18654300    0.20990900
 C                 -7.16356300    0.94620700    0.51607100
 C                 -7.02754700   -1.43668200    0.12624800
 C                 -8.53674500    0.83162200    0.72894000
 H                 -6.69639900    1.92560200    0.56175300
 C                 -8.39976300   -1.54973900    0.34596800
 H                 -6.44534800   -2.32892100   -0.08520000
 C                 -9.15978200   -0.41639900    0.64662500
 H                 -9.12105700    1.71961500    0.95437900
 H                 -8.87438900   -2.52546500    0.28750100
 H                -10.22950300   -0.50517400    0.81564000
 Ni                -0.21379600    0.22691100   -0.64938900
 C                  1.81202900    2.66630400    0.07058100
 N                  1.32807900    3.30160400    0.91344200
 C                  3.39998000   -2.16095200    0.14915100
 C                  4.30896900   -2.28661300   -0.91207700
 C                  3.88848300   -2.30046500    1.45840600
 C                  5.66366600   -2.53728200   -0.67565000
 H                  3.95141000   -2.19510600   -1.93554500
 C                  5.24087800   -2.55053200    1.70117800
 H                  3.19767600   -2.21852800    2.29555200
 C                  6.13583700   -2.66921000    0.63311600
 H                  6.34836000   -2.63650700   -1.51465200
 H                  5.59501300   -2.66138500    2.72342500
 H                  7.18782100   -2.87047500    0.81900900
 C                  3.91339200    1.68549200   -0.89255800
 O                  4.59947500    1.38402000   -1.84607400
 O                  4.35307200    1.84784800    0.35594300
 C                  5.77732900    1.62961200    0.57925000
 H                  6.03226600    0.63005800    0.21827900
 H                  6.33167600    2.36487200   -0.01202700
 C                  6.03234100    1.78088200    2.06367100
 H                  7.09980900    1.63424800    2.26314400
 H                  5.75035700    2.77926700    2.41506300
 H                  5.47022900    1.03436000    2.63460800
 H                  2.23165400    2.44667300   -1.94862300

55
TS3a-1-2  SCF Done:  E(UM06) =  -1398.04881056
 C                 -3.05976100    1.63449400    0.58954300
 C                 -2.39302200    0.24896100    0.82536000
 H                 -2.78713000   -0.18979200    1.74324700
 H                 -1.11470300    0.75703500    1.55131800
 C                 -2.21739500   -0.66664900   -0.27842100
 C                 -2.62900900   -2.13195600   -0.11261600
 H                 -2.32600400   -2.49235600    0.87906400
 H                 -2.08966700   -2.74637800   -0.84598000
 H                 -2.40019200   -0.26319500   -1.27464900
 C                  2.20362000   -0.85309700    1.28153600
 C                  3.57206700   -1.05803000    1.19760800
 C                  4.28861800   -0.59338800    0.08048800
 C                  3.54387200    0.07158000   -0.90937200
 C                  2.17592500    0.23755400   -0.75681600
 N                  1.49554700   -0.21597700    0.32072000
 H                  1.64100000   -1.19296800    2.14412900
 H                  4.07750700   -1.55862800    2.01619200
 H                  4.01938200    0.43966900   -1.81198700
 H                  1.58809700    0.73932500   -1.51814500
 C                  5.75082100   -0.79286800   -0.04695700
 C                  6.55080600    0.15596500   -0.70936500
 C                  6.36947400   -1.93641200    0.49008100
 C                  7.92701800   -0.03332400   -0.82878700
 H                  6.09871000    1.05886500   -1.10941300
 C                  7.74489100   -2.12674300    0.36351100
 H                  5.76898600   -2.69408100    0.98482700
 C                  8.52892200   -1.17579000   -0.29486400
 H                  8.53026900    0.71567600   -1.33459100
 H                  8.20340800   -3.02174900    0.77517100
 H                  9.60107500   -1.32400400   -0.39098000
 Ni                -0.44162800   -0.07615100    0.41752600
 C                 -4.12371700   -2.36082800   -0.28572000
 C                 -4.98200800   -2.43555900    0.82200100
 C                 -4.68829100   -2.46544600   -1.56730100
 C                 -6.36024600   -2.60070500    0.65721600
 H                 -4.56544100   -2.37209500    1.82544300
 C                 -6.06403200   -2.63154300   -1.73776800
 H                 -4.03986400   -2.41918300   -2.44029700
 C                 -6.90727600   -2.69827300   -0.62443000
 H                 -7.00509600   -2.65888300    1.53099400
 H                 -6.47797800   -2.71385800   -2.74004800
 H                 -7.97833600   -2.83019700   -0.75522300
 C                 -3.08932300    2.41493100    1.83150200
 N                 -3.14778700    2.99131800    2.83752900
 C                 -2.42017400    2.40626000   -0.57259700
 O                 -2.71236400    2.20407000   -1.73276600
 O                 -1.51374700    3.29564800   -0.15597100
 C                 -0.83065600    4.06313000   -1.18792600
 H                 -1.58504600    4.57675100   -1.79109800
 H                 -0.28947800    3.36499800   -1.83390800
 C                  0.10070500    5.03411100   -0.49361800
 H                  0.62811100    5.62967100   -1.24725600
 H                 -0.45569300    5.71705300    0.15707100
 H                  0.84561500    4.50465900    0.11030800
 H                 -4.09834300    1.44252300    0.29352100

55
TS3a-1-3  SCF Done:  E(UM06) =  -1398.05071195
 O                 -2.44231300   -3.57831300   -0.03275100
 C                 -3.16159800   -2.60348600    0.01290800
 C                 -3.25809100   -1.56360300   -1.11494900
 O                 -3.94906400   -2.27352600    1.04162200
 C                 -3.91634100   -3.15837400    2.19802100
 H                 -4.20692400   -4.16148900    1.87190600
 H                 -2.88797000   -3.20055400    2.56909200
 C                 -4.87127400   -2.59676700    3.22993200
 H                 -4.87126700   -3.24562700    4.11293900
 H                 -4.56829300   -1.59147300    3.54208000
 H                 -5.89290600   -2.54945600    2.83793300
 C                 -2.67554600   -0.18780900   -0.71414400
 H                 -3.23244300    0.25848700    0.10944300
 H                 -1.57359500   -0.70807600    0.25996900
 C                 -2.25975200    0.69404700   -1.78333200
 C                 -2.65394400    2.17592100   -1.78165500
 H                 -3.73948400    2.28026800   -1.94518900
 H                 -2.17013100    2.65509900   -2.64264200
 H                 -2.28279500    0.25216500   -2.78298500
 C                  1.88199100    0.59933400    0.47635900
 C                  3.25024300    0.52502600    0.68722600
 C                  4.03848200   -0.34679600   -0.08474200
 C                  3.36283200   -1.10947900   -1.05352400
 C                  1.99113900   -0.97983800   -1.20823400
 N                  1.24249800   -0.13773300   -0.45984800
 H                  1.26224900    1.26878400    1.06277300
 H                  3.69877600    1.16273200    1.44122800
 H                  3.89357300   -1.82402900   -1.67349500
 H                  1.45656600   -1.56936300   -1.94564700
 C                  5.50227300   -0.45716100    0.11585500
 C                  6.35942700   -0.72525600   -0.96700100
 C                  6.06585800   -0.29554500    1.39467700
 C                  7.73699100   -0.82570200   -0.77579800
 H                  5.95087000   -0.82912300   -1.96793500
 C                  7.44303200   -0.40276600    1.58442500
 H                  5.42147300   -0.11214100    2.24953500
 C                  8.28391500   -0.66661900    0.50012600
 H                  8.38402000   -1.02332200   -1.62614100
 H                  7.85836200   -0.28588400    2.58172100
 H                  9.35725900   -0.74799800    0.64853000
 Ni                -0.66950000    0.02699200   -0.77308200
 C                 -4.64911400   -1.39038100   -1.55646000
 N                 -5.74545700   -1.23773900   -1.90727400
 C                 -2.28583900    2.94945500   -0.52911100
 C                 -3.21793500    3.15619800    0.49790000
 C                 -0.99390300    3.47698300   -0.36544700
 C                 -2.87017000    3.85350600    1.65972700
 H                 -4.23038000    2.77479400    0.38262600
 C                 -0.64255400    4.17914600    0.78934100
 H                 -0.26209000    3.34394200   -1.15981100
 C                 -1.58039500    4.36643800    1.81046400
 H                 -3.61090200    4.00157300    2.44187300
 H                  0.35987300    4.58911200    0.88861100
 H                 -1.30985200    4.91535800    2.70888500
 H                 -2.68462300   -1.96536700   -1.95550700

64
TS2c-1  SCF Done:  E(UM06) =  -1536.75956479 
 O                 -3.08921600   -2.31639700   -1.22014600
 C                 -3.91542400   -1.78667200   -0.49997200
 C                 -3.66260500   -1.01509700    0.78720200
 O                 -5.23414900   -1.77622800   -0.78925200
 H                 -4.55066900   -1.17491200    1.40809000
 C                 -5.62871800   -2.39241100   -2.04044600
 H                 -5.09147100   -1.90363800   -2.85957100
 H                 -5.33182600   -3.44595300   -2.02332400
 C                 -7.12960900   -2.23259400   -2.17710400
 H                 -7.46200900   -2.68957900   -3.11608100
 H                 -7.65556000   -2.72381400   -1.35111100
 H                 -7.41354300   -1.17457300   -2.19047500
 C                 -3.66691900    0.52596300    0.46557400
 H                 -3.44908800    1.03672400    1.41218300
 C                 -2.73285100    1.02569100   -0.62500800
 C                 -2.37980700    2.45107800   -0.60808000
 H                 -2.82688400    3.03704600    0.19671800
 H                 -2.44902300    2.97610200   -1.56202100
 H                 -3.00118300    0.65392400   -1.61927100
 C                  1.49214000   -0.41764100   -1.43653900
 C                  2.76378100   -0.97151600   -1.47320100
 C                  3.71526900   -0.61191800   -0.50282200
 C                  3.30250600    0.31896400    0.46561700
 C                  2.01241100    0.82984400    0.43400000
 N                  1.10346000    0.47185600   -0.49669500
 H                  0.74411300   -0.69460000   -2.17269900
 H                  2.99910600   -1.69743200   -2.24404500
 H                  3.98711200    0.66780400    1.23133700
 H                  1.68367900    1.56328000    1.16305900
 C                  5.08244400   -1.18445900   -0.50352500
 C                  5.76233500   -1.42507600    0.70407600
 C                  5.72751400   -1.50090100   -1.71268500
 C                  7.04608600   -1.96976000    0.70126400
 H                  5.27443300   -1.21025600    1.65057900
 C                  7.01388400   -2.03911500   -1.71342200
 H                  5.22996200   -1.30102500   -2.65734500
 C                  7.67725200   -2.27722100   -0.50685900
 H                  7.55142300   -2.15912700    1.64450500
 H                  7.50036700   -2.26753800   -2.65791300
 H                  8.67873800   -2.69888100   -0.50808500
 Ni                -0.76961100    1.12853900   -0.46030400
 C                 -0.61621700    3.12317800   -0.16021100
 C                 -0.00009900    3.91112900   -1.15434800
 C                 -0.39993700    3.49289400    1.18523700
 C                  0.83281500    4.98239900   -0.82217100
 H                 -0.17483100    3.68144400   -2.20510100
 C                  0.43291700    4.56398200    1.52148100
 H                 -0.89789000    2.93905000    1.98043100
 C                  1.05785500    5.31329800    0.51890900
 H                  1.30392800    5.56488200   -1.61169700
 H                  0.58706400    4.82026900    2.56803700
 H                  1.69884000    6.15220800    0.77807400
 H                 -4.71414500    0.77018100    0.21907700
 C                 -2.46196800   -1.46060300    1.60641300
 C                 -2.56936000   -1.38281300    3.00556400
 C                 -1.24566800   -1.90361100    1.06301600
 C                 -1.50292200   -1.72644700    3.83786900
 H                 -3.50630700   -1.05023000    3.44826800
 C                 -0.17871400   -2.25886300    1.89568600
 H                 -1.14891400   -2.00084900   -0.01016300
 C                 -0.29831600   -2.16807000    3.28353500
 H                 -1.61742900   -1.65940200    4.91701200
 H                  0.75017500   -2.60838600    1.45122400
 H                  0.53317300   -2.44560200    3.92654200

63
TS2d-1  SCF Done:  E(UM06) =  -1572.95064053 
 O                 -2.08875400   -2.10244900   -1.12365700
 C                 -3.17730600   -1.72136500   -0.73911300
 C                 -3.46979600   -1.08752200    0.61684700
 O                 -4.29692300   -1.78281700   -1.47984100
 C                 -4.15526300   -2.30210300   -2.82846500
 H                 -3.43310100   -1.68158700   -3.36811300
 H                 -3.75482300   -3.31909400   -2.77158000
 C                 -5.52394300   -2.26933700   -3.47745600
 H                 -5.45157300   -2.65742000   -4.49972400
 H                 -6.23809800   -2.88921000   -2.92441200
 H                 -5.91328900   -1.24651700   -3.52512200
 C                 -3.76074500    0.43564200    0.48293600
 H                 -3.69170100    0.86030200    1.49130400
 C                 -2.87769000    1.22181600   -0.47609600
 C                 -2.58970700    2.62772800   -0.16958600
 H                 -3.02552400    3.00351100    0.75835400
 H                 -2.73936900    3.33304200   -0.98839600
 H                 -3.12602700    1.04058300   -1.52685800
 C                  1.74390800    0.92300400   -1.26476500
 C                  3.02112900    0.39417400   -1.38117700
 C                  3.52413100   -0.45759600   -0.38224700
 C                  2.67157800   -0.71934300    0.70390800
 C                  1.40443100   -0.15484900    0.74788700
 N                  0.92837200    0.65801400   -0.22087000
 H                  1.34476800    1.58241800   -2.02839800
 H                  3.60898000    0.63085500   -2.26169400
 H                  2.99584700   -1.34417700    1.52937600
 H                  0.72971100   -0.35324100    1.57343300
 C                  4.88113300   -1.04739200   -0.47054500
 C                  5.14436000   -2.32852900    0.04767400
 C                  5.93518400   -0.33934300   -1.07595200
 C                  6.42057600   -2.88376600   -0.03980100
 H                  4.34107400   -2.90502400    0.49741600
 C                  7.21191200   -0.89423600   -1.15767500
 H                  5.76138300    0.66126900   -1.46103500
 C                  7.45948200   -2.16884600   -0.64143200
 H                  6.60132200   -3.87921100    0.35694300
 H                  8.01530600   -0.32738700   -1.62042900
 H                  8.45405100   -2.60158000   -0.70768100
 Ni                -0.93669700    1.33226000   -0.18561600
 C                 -0.83598800    3.30834900    0.24589700
 C                 -0.26446900    4.15597800   -0.72657700
 C                 -0.57735400    3.61295000    1.59989100
 C                  0.57346600    5.21559100   -0.36977900
 H                 -0.48411000    3.98567000   -1.78046900
 C                  0.26000500    4.67081700    1.96098400
 H                 -1.03931600    3.01132500    2.38185100
 C                  0.84542100    5.47663600    0.97752300
 H                  1.00898200    5.84463200   -1.14405700
 H                  0.45111300    4.87300200    3.01330200
 H                  1.48996900    6.30596500    1.25797200
 H                 -4.81941500    0.51270400    0.18772500
 C                 -2.34735400   -1.41990800    1.59266500
 O                 -1.58228000   -0.62362200    2.10580100
 O                 -2.34014800   -2.73362500    1.86698400
 C                 -1.32006200   -3.20986200    2.78260900
 H                 -0.33703400   -2.99342300    2.35260000
 H                 -1.41002600   -2.66101800    3.72517800
 C                 -1.53492100   -4.69762900    2.97254800
 H                 -1.44755700   -5.23286000    2.02085900
 H                 -0.77698100   -5.09065500    3.65951800
 H                 -2.52330300   -4.90176300    3.39856700
 H                 -4.37021600   -1.57673700    1.00837100

58
TS2e  SCF Done:  E(UM06) =  -1437.33823296
 O                 -1.99961000   -2.77614400    0.03433600
 C                 -3.06796800   -2.23847100    0.25443400
 C                 -3.32827100   -1.19535100    1.35453200
 O                 -4.18841200   -2.48515800   -0.43215200
 C                 -4.09067800   -3.44569600   -1.52173700
 H                 -3.35304400   -3.07711300   -2.24077800
 H                 -3.73002700   -4.39516400   -1.11537200
 C                 -5.46778100   -3.57688900   -2.13760600
 H                 -5.42709000   -4.29455500   -2.96460700
 H                 -6.19566500   -3.93930500   -1.40367000
 H                 -5.81657100   -2.61665500   -2.53254000
 C                 -3.78850900    0.16529200    0.71742900
 H                 -3.79645300    0.89970800    1.53263900
 C                 -2.96454900    0.67679800   -0.45185300
 C                 -2.75225400    2.12540600   -0.57955600
 H                 -3.21855500    2.73537800    0.19590900
 H                 -2.92844400    2.54562000   -1.57070900
 H                 -3.21740900    0.18309800   -1.39483700
 C                  1.10783600   -0.98279600   -0.06810200
 C                  2.39048100   -1.50852800   -0.00192000
 C                  3.50637600   -0.66344300   -0.12264400
 C                  3.23997800    0.70356300   -0.30909200
 C                  1.92909000    1.15535100   -0.36458400
 N                  0.86486000    0.33467100   -0.24737400
 H                  0.23703700   -1.62254400    0.03587100
 H                  2.51170700   -2.57274200    0.16994000
 H                  4.04687700    1.41789500   -0.43295800
 H                  1.70708900    2.20656000   -0.51556700
 C                  4.89221300   -1.18570100   -0.05618100
 C                  5.92487800   -0.41362700    0.50587500
 C                  5.20397100   -2.46382700   -0.55365200
 C                  7.22774900   -0.90661100    0.57098000
 H                  5.70247700    0.56637200    0.91800800
 C                  6.50871900   -2.95242400   -0.49314500
 H                  4.42794100   -3.06897300   -1.01349100
 C                  7.52510800   -2.17684400    0.07055900
 H                  8.00991500   -0.29956400    1.01888400
 H                  6.73191100   -3.93847600   -0.89166400
 H                  8.54097300   -2.55945100    0.11986800
 Ni                -1.01632300    0.98438000   -0.33068700
 C                 -2.07384000   -0.98731400    2.09842500
 N                 -1.13653000   -0.79494100    2.75711200
 C                 -1.04742900    3.00174000   -0.34020800
 C                 -0.53963300    3.66472800   -1.47662000
 C                 -0.80459800    3.59231300    0.91875500
 C                  0.21658300    4.83491800   -1.35923300
 H                 -0.74070700    3.25949700   -2.46782700
 C                 -0.04698300    4.75918100    1.03999800
 H                 -1.21611100    3.13107400    1.81577000
 C                  0.47001500    5.38712200   -0.09930300
 H                  0.60357100    5.31974800   -2.25343500
 H                  0.13389000    5.18546300    2.02481200
 H                  1.05064100    6.30147800   -0.00685700
 H                 -4.83854000    0.00468400    0.43015100
 C                 -4.39895500   -1.71901900    2.34682400
 H                 -5.33805900   -1.88582300    1.81389000
 H                 -4.08578400   -2.65821400    2.81399600
 H                 -4.56797000   -0.97755700    3.13392700
 
55
TS2f  SCF Done:  E(UM06) =  -1497.27140952
 O                 -4.77418300   -1.39940100    1.94145900
 C                 -4.47117300   -1.63088700    0.79004600
 C                 -3.23706200   -0.97991800    0.12891100
 O                 -5.15292300   -2.37819700   -0.06941000
 C                 -6.39269000   -2.96807400    0.43090800
 H                 -6.14609800   -3.60563200    1.28466800
 H                 -7.04007900   -2.15818900    0.77938000
 C                 -7.01474600   -3.74926300   -0.70601700
 H                 -7.94939800   -4.20414600   -0.35953800
 H                 -7.24391500   -3.09644100   -1.55498900
 H                 -6.34887800   -4.54898000   -1.04726300
 C                 -3.56341200    0.48608500   -0.25449000
 H                 -3.70691000    1.03653400    0.68303200
 C                 -2.52093100    1.14585500   -1.13555500
 C                 -2.17173700    2.54941200   -0.88191500
 H                 -2.71393700    3.02504200   -0.06343300
 H                 -2.13440100    3.19398200   -1.76103400
 H                 -2.63863500    0.89239800   -2.19118600
 C                  1.60126500   -0.58144900   -1.35606200
 C                  2.81189700   -1.24844300   -1.23737700
 C                  3.67169100   -0.95881600   -0.16373600
 C                  3.23327000    0.01912100    0.74533500
 C                  2.00734200    0.64195500    0.55912200
 N                  1.18937600    0.35566700   -0.47469000
 H                  0.92348400   -0.80116000   -2.17490600
 H                  3.06771000   -2.00681300   -1.96939900
 H                  3.85010800    0.31593800    1.58682100
 H                  1.65943500    1.40792400    1.24465300
 C                  4.97361500   -1.64884200   -0.00167900
 C                  5.48460800   -1.92957600    1.27834900
 C                  5.72464200   -2.03870100   -1.12536200
 C                  6.70703200   -2.58362800    1.42849600
 H                  4.91120100   -1.65960900    2.16046500
 C                  6.94992200   -2.68667100   -0.97272100
 H                  5.36115900   -1.81128000   -2.12337800
 C                  7.44498600   -2.96319000    0.30432900
 H                  7.08024600   -2.80176100    2.42548500
 H                  7.52052100   -2.97077500   -1.85284000
 H                  8.39847700   -3.47075800    0.42274600
 Ni                -0.60431700    1.18926700   -0.67064700
 C                 -2.10115600   -1.06746100    1.07243500
 N                 -1.23760700   -1.15597100    1.84253700
 C                 -0.46669600    3.13935500   -0.17568900
 C                  0.28288400    3.97880600   -1.02505800
 C                 -0.40898000    3.39740400    1.21052700
 C                  1.09390900    4.99387300   -0.51178300
 H                  0.23084500    3.83480400   -2.10371100
 C                  0.40094400    4.41275500    1.72713700
 H                 -1.01173900    2.80041500    1.89404100
 C                  1.15993700    5.21488500    0.86829700
 H                  1.67095700    5.61894800   -1.19044400
 H                  0.43236000    4.58430100    2.80131800
 H                  1.78336300    6.01076700    1.26777600
 H                 -4.54566100    0.44259000   -0.75133600
 F                 -2.88122700   -1.68579900   -1.01764800
 
56
TS2g  SCF Done:  E(UM06) =  -1490.23715970 
 O                 -4.66393600   -1.32961100    2.08437700
 C                 -4.39593900   -1.57765100    0.93134600
 C                 -3.13085100   -1.00931800    0.22903400
 O                 -5.14133800   -2.26862300    0.07666800
 C                 -6.41680300   -2.77819500    0.58289700
 H                 -6.20471300   -3.43225400    1.43306800
 H                 -7.00535600   -1.92668000    0.93538300
 C                 -7.09292600   -3.51346600   -0.55332400
 H                 -8.05273000   -3.90807900   -0.20198700
 H                 -7.28460300   -2.84423600   -1.39867400
 H                 -6.48153900   -4.35307900   -0.90011700
 C                 -3.51467100    0.43554100   -0.34542500
 H                 -3.74637500    1.03630200    0.54120900
 C                 -2.46781200    1.09524900   -1.21094200
 C                 -2.14756000    2.51007300   -0.96499400
 H                 -2.72273700    2.98507700   -0.16926000
 H                 -2.10299200    3.14284900   -1.85218300
 H                 -2.56014600    0.82853000   -2.26613300
 C                  1.71567400   -0.49787200   -1.40971700
 C                  2.93295400   -1.14846100   -1.26947600
 C                  3.73255200   -0.90755000   -0.13891300
 C                  3.23010200    0.00660900    0.80302000
 C                  2.00191500    0.61682400    0.59251300
 N                  1.24148700    0.37685900   -0.49608000
 H                  1.08378300   -0.68130600   -2.27277500
 H                  3.24055600   -1.85702900   -2.03092400
 H                  3.79875500    0.26399600    1.69023900
 H                  1.60476000    1.33459800    1.30287200
 C                  5.03850200   -1.58327300    0.04828000
 C                  5.48613400   -1.93820800    1.33354400
 C                  5.85595600   -1.88585200   -1.05566900
 C                  6.71177200   -2.58021200    1.50766500
 H                  4.86096300   -1.73616600    2.19842500
 C                  7.08418100   -2.52194100   -0.87847700
 H                  5.54185700   -1.59960100   -2.05530300
 C                  7.51576300   -2.87345900    0.40315000
 H                  7.03556400   -2.85702100    2.50736900
 H                  7.70630800   -2.73873500   -1.74266300
 H                  8.47144200   -3.37213600    0.54030500
 Ni                -0.55386100    1.19923100   -0.72150300
 C                 -2.05765000   -0.88289400    1.22920600
 N                 -1.23847900   -0.76919500    2.04295700
 C                 -0.48134900    3.14396400   -0.20894100
 C                  0.25712600    4.01863800   -1.03154300
 C                 -0.46039800    3.38235700    1.18189500
 C                  1.02387100    5.05195900   -0.48711300
 H                  0.23164100    3.88883800   -2.11282100
 C                  0.30593800    4.41517900    1.72883900
 H                 -1.05583900    2.75521500    1.84438200
 C                  1.05507100    5.25413800    0.89686700
 H                  1.59360400    5.70536900   -1.14486300
 H                  0.31108100    4.57128500    2.80576500
 H                  1.64419100    6.06360900    1.32033900
 H                 -4.45605400    0.26997700   -0.88720400
 C                 -2.67315500   -1.87361200   -0.86976300
 N                 -2.31036500   -2.53385100   -1.75180100

44
4NiClL2  SCF Done:  E(UM06) =  -1589.40057771 
 Ni                 0.02432900    1.02799800   -0.10820700
 C                  6.44540800   -1.97620700   -0.52060100
 C                  7.75933500   -2.41644700   -0.41505100
 C                  8.73306800   -1.64163600    0.23082400
 C                  8.34693900   -0.40630400    0.76947500
 C                  7.03553900    0.04262300    0.66868800
 C                  6.02310200   -0.72338100    0.01672900
 H                  5.72909300   -2.61781700   -1.02410500
 H                  8.02927000   -3.38092800   -0.84103500
 H                  9.75917800   -1.98950800    0.31231200
 H                  9.08104000    0.21727600    1.27619400
 H                  6.79045800    1.00748600    1.10101700
 C                  4.65554800   -0.26152800   -0.08825200
 C                  4.19186400    0.98021600    0.47873700
 C                  3.62306600   -0.99312300   -0.77500100
 C                  2.88761000    1.37755700    0.39090400
 H                  4.87455000    1.64422000    0.99799600
 C                  2.33378200   -0.54236000   -0.83379000
 H                  3.84405900   -1.92613100   -1.28258200
 N                  1.90503600    0.63748000   -0.24417300
 H                  2.55697700    2.31895000    0.81775600
 H                  1.57252600   -1.10659200   -1.36798400
 Cl                -0.11644500    3.31162100   -0.08122000
 C                 -6.33014600   -2.13512600    0.09555000
 C                 -6.02412600   -0.76175500    0.09708700
 C                 -7.08324200    0.16428600    0.10935200
 C                 -8.40733800   -0.27178100    0.12355600
 C                 -8.69821400   -1.63844400    0.11752300
 C                 -7.65516400   -2.56805700    0.10159400
 H                 -5.52963000   -2.86822500    0.06085000
 H                 -6.87295600    1.22944000    0.13576800
 H                 -9.21250200    0.45747600    0.14410000
 H                 -9.73067500   -1.97675300    0.12497200
 H                 -7.87252600   -3.63252800    0.08846100
 C                 -4.61553400   -0.30468800    0.08001200
 C                 -4.23112000    0.88871000   -0.55732400
 C                 -3.59219900   -1.04730300    0.69695100
 C                 -2.90100400    1.27840700   -0.56479300
 H                 -4.95793800    1.50773400   -1.07120800
 C                 -2.28257800   -0.59871900    0.64414400
 H                 -3.81095400   -1.96280900    1.23497300
 N                 -1.92982500    0.54687300    0.02052600
 H                 -2.58375600    2.19634500   -1.04653700
 H                 -1.48192300   -1.15923400    1.11723200
 
55
4TS2a-1  SCF Done:  E(UM06) =  -1397.98431664 
 O                 -1.77813600   -2.88854000    0.50449000
 C                 -2.93370100   -2.53468700    0.60117800
 C                 -3.42133800   -1.28929100    1.35111000
 O                 -3.97892000   -3.16715400    0.05781000
 H                 -4.22845600   -1.60194400    2.02496000
 C                 -3.68405700   -4.36918500   -0.71341100
 H                 -3.02072000   -4.09455600   -1.53893000
 H                 -3.15326400   -5.07172300   -0.06470900
 C                 -5.00162300   -4.93091900   -1.20365500
 H                 -4.81069100   -5.83797500   -1.78779600
 H                 -5.65532400   -5.19378200   -0.36507200
 H                 -5.52423700   -4.21298000   -1.84491300
 C                 -4.00601200   -0.20762200    0.38646400
 H                 -4.34485500    0.62900700    1.00704400
 C                 -3.09235800    0.29622400   -0.70974800
 C                 -3.07148600    1.68594700   -1.04211000
 H                 -3.73682000    2.34332400   -0.48835600
 H                 -2.94967900    1.95713300   -2.08860500
 H                 -2.88638300   -0.40310200   -1.52294900
 C                  1.27826100   -0.29012800   -1.21839700
 C                  2.59205500   -0.66593000   -1.22470100
 C                  3.42695600   -0.52797800   -0.05670100
 C                  2.72745200    0.01580000    1.08252000
 C                  1.40686200    0.36279400    1.02417100
 N                  0.63093600    0.23386500   -0.11298600
 H                  0.66799600   -0.39609300   -2.11319000
 H                  2.99094200   -1.06440500   -2.15148000
 H                  3.23267300    0.14720200    2.03340600
 H                  0.89405700    0.75068400    1.89915400
 C                  4.82312600   -0.89505100   -0.03070200
 C                  5.65100400   -0.65698500    1.10946800
 C                  5.46869600   -1.51805300   -1.14303500
 C                  6.99435100   -1.00999700    1.12965400
 H                  5.23373600   -0.17651900    1.98877200
 C                  6.81286700   -1.86722000   -1.11219500
 H                  4.90206200   -1.74078000   -2.04174400
 C                  7.60103000   -1.62021300    0.02172100
 H                  7.58118100   -0.80328000    2.02278300
 H                  7.25519700   -2.34245500   -1.98588700
 H                  8.65223500   -1.89437000    0.04140600
 Ni                -1.13925200    0.95692300   -0.31031700
 C                 -2.35601100   -0.71149600    2.17334000
 N                 -1.56247200   -0.17529900    2.82993600
 C                 -1.49794600    2.93545800   -0.47402700
 C                 -0.90894400    3.64082300   -1.53468200
 C                 -1.59567300    3.53772800    0.79066400
 C                 -0.36509700    4.90861700   -1.31471900
 H                 -0.86820100    3.20275400   -2.53048300
 C                 -1.04339600    4.80439600    1.00844100
 H                 -2.09889000    3.02396100    1.60847400
 C                 -0.42791900    5.48942800   -0.04286000
 H                  0.10356400    5.44553100   -2.13591200
 H                 -1.10793000    5.25995700    1.99360000
 H                 -0.01113200    6.47918400    0.12315200
 H                 -4.90340800   -0.65777500   -0.05763200

55
4TS3a-1  SCF Done:  E(UM06) =  -1397.97994692 
 C                 -2.68628000   -2.06106000   -0.85257100
 C                 -1.98488200   -0.76751600   -1.31682800
 H                 -2.35886400   -0.43955000   -2.28426900
 H                 -0.75861500   -1.54965800   -2.04868800
 C                 -1.63317100    0.24043200   -0.38297800
 C                 -1.67894300    1.72026900   -0.72074800
 H                 -1.65685900    1.84631200   -1.81100100
 H                 -0.79208700    2.22611000   -0.31997500
 H                 -1.63184100   -0.01533500    0.67676200
 C                  2.82690800    0.42103400   -1.43506500
 C                  4.15609800    0.57892600   -1.16669900
 C                  4.77686700   -0.01376300   -0.00604500
 C                  3.85661900   -0.76552500    0.81298100
 C                  2.53699700   -0.89209100    0.48793900
 N                  1.96339200   -0.31291700   -0.63506800
 H                  2.37687100    0.88117200   -2.31129500
 H                  4.73323600    1.18300900   -1.85850600
 H                  4.19447800   -1.26412100    1.71498300
 H                  1.86233900   -1.46813600    1.11601200
 C                  6.18037000    0.12827900    0.30442100
 C                  6.75306100   -0.40978900    1.49700500
 C                  7.08526900    0.81378000   -0.56202000
 C                  8.10406700   -0.27267800    1.79004700
 H                  6.12553700   -0.93792200    2.20794200
 C                  8.43486200    0.94529800   -0.25956200
 H                  6.72435300    1.24117400   -1.49213200
 C                  8.96911700    0.40597000    0.91947500
 H                  8.49036600   -0.69992000    2.71347300
 H                  9.08304400    1.47488200   -0.95519300
 H                 10.02527100    0.51054300    1.15209700
 Ni                 0.15271600   -0.65229900   -1.10903800
 C                 -2.01916600   -2.66099800    0.30636100
 N                 -1.43642100   -3.12679500    1.19548500
 C                 -2.92164500    2.39390700   -0.15099200
 C                 -4.17093200    2.24510600   -0.77290700
 C                 -2.84365400    3.15597900    1.02238600
 C                 -5.31167600    2.84504800   -0.23572100
 H                 -4.25233700    1.65698700   -1.68379000
 C                 -3.98389700    3.75604200    1.56399400
 H                 -1.88111200    3.28489400    1.51287600
 C                 -5.22182100    3.60258700    0.93627100
 H                 -6.26960200    2.72572200   -0.73588100
 H                 -3.90246100    4.34644200    2.47317100
 H                 -6.10899500    4.07193200    1.35332500
 C                 -4.17637000   -1.73034300   -0.62250400
 O                 -4.87696500   -1.33524600   -1.52925800
 O                 -4.55784900   -1.91885200    0.63622600
 C                 -5.95112500   -1.60576100    0.95244700
 H                 -6.11575600   -0.54726100    0.73299600
 H                 -6.59105900   -2.20252400    0.29660600
 C                 -6.16792700   -1.92879700    2.41473600
 H                 -7.20662400   -1.70338000    2.68085300
 H                 -5.98314700   -2.98907600    2.61705300
 H                 -5.51147500   -1.32877700    3.05369100
 H                 -2.65348700   -2.79438000   -1.66723300

55
4TS4a-1  SCF Done:  E(UM06) =  -1397.98065072 
 O                  0.04709200    2.45066900    1.82080000
 C                  0.85348600    2.24252000    0.94037600
 C                  2.15728800    1.43746200    1.11753100
 O                  0.75581300    2.67318500   -0.31833400
 C                 -0.44631800    3.43123600   -0.65657000
 H                 -1.31541300    2.79498000   -0.46756800
 H                 -0.49984800    4.29977600    0.00578100
 C                 -0.33768500    3.83032900   -2.11242800
 H                 -1.22612700    4.40650300   -2.39354200
 H                  0.54593400    4.45343000   -2.28744300
 H                 -0.28216300    2.94942500   -2.76125300
 C                  2.21733900    0.23293100    0.17201500
 H                  2.14409600    0.50874800   -0.87727700
 H                  1.75353100   -2.22588000    0.90124000
 C                  2.83685600   -0.99735700    0.49969300
 C                  3.56562400   -1.80230200   -0.57633100
 H                  2.98993600   -1.77279600   -1.50819400
 H                  3.63083700   -2.84896300   -0.26260600
 H                  3.26269300   -1.09251600    1.49704000
 C                 -1.82254100   -1.07722800   -0.97215100
 C                 -3.16520300   -0.93960900   -1.17579400
 C                 -4.08894700   -0.76994500   -0.08031900
 C                 -3.44947600   -0.77783500    1.21443100
 C                 -2.09917500   -0.92001200    1.35298700
 N                 -1.22923400   -1.06883200    0.28255800
 H                 -1.14207400   -1.19927200   -1.81155700
 H                 -3.51549700   -0.95151500   -2.20233000
 H                 -4.03411700   -0.68222800    2.12297000
 H                 -1.63803900   -0.92665700    2.33701300
 C                 -5.51226700   -0.60535100   -0.26156900
 C                 -6.38970700   -0.32978700    0.83094200
 C                 -6.13205900   -0.70501300   -1.54434900
 C                 -7.75791800   -0.16896000    0.65146900
 H                 -5.98768400   -0.22682100    1.83384700
 C                 -7.50148800   -0.54294900   -1.71289700
 H                 -5.52988300   -0.92458800   -2.42032900
 C                 -8.33868000   -0.27216300   -0.62085200
 H                 -8.38291600    0.04413400    1.51654400
 H                 -7.92528100   -0.63191600   -2.71138000
 H                 -9.40914500   -0.14548400   -0.75710200
 Ni                 0.66278400   -1.15777900    0.48434700
 C                  2.31155000    1.05706100    2.52575700
 N                  2.45808400    0.71788500    3.62529600
 C                  4.95829800   -1.23935900   -0.80411200
 C                  5.21287800   -0.33677500   -1.84643200
 C                  6.01450100   -1.60166500    0.04517200
 C                  6.49175000    0.19227400   -2.03604500
 H                  4.40715000   -0.05411300   -2.52020800
 C                  7.29343600   -1.07309400   -0.14075100
 H                  5.83449300   -2.30801900    0.85283100
 C                  7.53555000   -0.17350100   -1.18241600
 H                  6.67286900    0.88614500   -2.85293900
 H                  8.10119000   -1.36790000    0.52414900
 H                  8.53142500    0.23578100   -1.33022500
 H                  2.98835900    2.11792600    0.87196200
 
78
4IN8a-2  SCF Done:  E(UM06) =  -2593.33364152 
 O                 -1.16274900   -0.26069500    2.52855500
 C                 -2.15450400    0.40213400    2.85923500
 C                 -2.97572300    1.15981100    1.78973100
 O                 -2.46814100    0.43532700    4.13203600
 C                 -3.62446300    1.17794200    4.65248800
 H                 -3.54929500    2.21789600    4.32634600
 H                 -4.53178200    0.72588800    4.24279400
 C                 -3.57521800    1.06368500    6.16000100
 H                 -4.43141200    1.60085000    6.58220000
 H                 -3.63178000    0.01778200    6.47797600
 H                 -2.65769400    1.50843700    6.55801300
 C                 -2.70624800    0.56142600    0.37575000
 C                 -3.70810500   -0.55707300    0.03736200
 C                 -5.16008200   -0.09730900   -0.27918000
 H                 -5.55147100    0.50097400    0.55363500
 H                 -5.78985100   -0.99484600   -0.33957000
 H                 -3.75377700   -1.28219400    0.86393800
 C                  0.90258800    1.74053700   -0.90769800
 C                  2.06158500    2.40252400   -1.20643900
 C                  3.18024100    2.42848300   -0.29821900
 C                  2.92615500    1.72702000    0.93460100
 C                  1.74095500    1.08466400    1.17181000
 N                  0.69452600    1.04609500    0.26958200
 H                  0.06684000    1.74403400   -1.60336700
 H                  2.10451000    2.92072200   -2.15857700
 H                  3.66996800    1.70004700    1.72393700
 H                  1.56868300    0.57065500    2.11374800
 C                  4.42715200    3.10029300   -0.58959700
 C                  5.52078000    3.10823800    0.32908100
 C                  4.64738300    3.79794000   -1.81633400
 C                  6.71682500    3.75567600    0.04418300
 H                  5.42955600    2.59762800    1.28260200
 C                  5.84719600    4.44240000   -2.09149500
 H                  3.86281600    3.83536000   -2.56549100
 C                  6.90379500    4.43352300   -1.16926200
 H                  7.51867300    3.73111300    0.77991900
 H                  5.96232800    4.96039400   -3.04189000
 H                  7.84080300    4.93802900   -1.38860900
 Ni                -0.83731400   -0.13324700    0.49682100
 C                 -2.61064700    2.57993000    1.85109800
 N                 -2.32819500    3.70589700    1.88444600
 C                 -5.28264300    0.68683700   -1.56852900
 C                 -5.39067200    2.08542000   -1.56913700
 C                 -5.26879400    0.02357300   -2.80678700
 C                 -5.47570400    2.80190600   -2.76670600
 H                 -5.41485700    2.62099000   -0.62255300
 C                 -5.35410200    0.73396800   -4.00530000
 H                 -5.19753200   -1.06218000   -2.82947800
 C                 -5.45684100    2.12845800   -3.98965300
 H                 -5.55952100    3.88558200   -2.74150300
 H                 -5.34649000    0.19880200   -4.95173200
 H                 -5.52575800    2.68301400   -4.92189900
 H                 -3.34177800   -1.11767600   -0.83281100
 C                  4.03875300   -3.85864100    2.12863400
 C                  2.64875500   -4.07172500    1.50014300
 C                  2.62957400   -3.52247800    0.10661600
 C                  3.53789600   -2.73262400   -0.46078500
 C                  4.72700600   -2.22637400    0.31452700
 C                  4.57658300   -2.45338100    1.82690800
 H                  4.73258900   -4.60775900    1.72434900
 H                  2.39758000   -5.13963500    1.47108600
 H                  3.43475100   -2.44119400   -1.50226000
 H                  5.63133400   -2.72650400   -0.06406900
 H                  3.88361200   -1.70459600    2.23398800
 O                 -0.00229300   -2.34785200    0.38733500
 S                  0.09629400   -3.34013700   -0.69487200
 O                  1.55339400   -4.02614200   -0.72084500
 O                 -0.90195300   -4.38319500   -0.84736700
 C                  0.13243500   -2.37533400   -2.30239000
 F                 -1.03275000   -1.73016000   -2.40836900
 F                  0.28437700   -3.21100200   -3.31869200
 F                  1.12687000   -1.49185300   -2.27816400
 H                  4.86079200   -1.15898600    0.09798000
 H                  5.54192200   -2.29944900    2.32255600
 H                  3.97732100   -4.02774000    3.20934700
 H                  1.87176100   -3.58300600    2.10470200
 H                 -2.77932700    1.36442400   -0.36412700
 H                 -4.03777300    1.10121100    2.06896800

78
4TS6a-1  SCF Done:  E(UM06) =  -2593.36906087
 O                  3.39312800    3.20342500   -2.11641000
 C                  3.11566900    3.38172700   -0.94786400
 C                  1.91841000    2.73630300   -0.23143200
 O                  3.80462400    4.13309700   -0.08322000
 C                  5.00249900    4.80082000   -0.58150100
 H                  5.64004600    4.89204500    0.30025300
 H                  5.48734700    4.15074200   -1.31266700
 C                  4.66399800    6.15795600   -1.17105700
 H                  5.58990700    6.66236300   -1.47114200
 H                  4.02753100    6.05764900   -2.05594500
 H                  4.15262000    6.78879200   -0.43593400
 C                  2.28211600    1.58320200    0.72057900
 C                  3.06691100    0.41162000    0.17842300
 C                  4.60557800    0.62018500    0.08297700
 H                  4.97242100    0.96595100    1.05763900
 H                  4.83283500    1.40436800   -0.64656000
 H                  2.68910000    0.11263000   -0.80981500
 C                 -3.02202300    0.71355800   -1.45882700
 C                 -4.39763800    0.86264900   -1.55810400
 C                 -5.21618000    0.58542400   -0.44971800
 C                 -4.56759300    0.16028200    0.72277800
 C                 -3.18707200    0.03103800    0.74507300
 N                 -2.41560400    0.30532900   -0.32582300
 H                 -2.37352900    0.93339700   -2.30008400
 H                 -4.82098400    1.21491600   -2.49225300
 H                 -5.13277400   -0.09720400    1.61174600
 H                 -2.67061900   -0.31316500    1.63348800
 C                 -6.68919600    0.73306000   -0.51485300
 C                 -7.42136500    1.13926700    0.61523200
 C                 -7.38413700    0.46986900   -1.70906000
 C                 -8.80677400    1.28300000    0.55020200
 H                 -6.90337300    1.36968100    1.54167700
 C                 -8.77036300    0.60701200   -1.76931200
 H                 -6.84133700    0.13027300   -2.58649100
 C                 -9.48623400    1.01597900   -0.64116400
 H                 -9.35501000    1.60821000    1.43021000
 H                 -9.29196700    0.38840400   -2.69712900
 H                -10.56622300    1.12540900   -0.68991200
 Ni                -0.39538100    0.10868000   -0.22417200
 C                  0.94571800    2.24382100   -1.21291200
 N                  0.11945500    1.73964300   -1.86003900
 C                  5.32778000   -0.64996900   -0.31483200
 C                  5.76663900   -1.56293300    0.65606200
 C                  5.54153800   -0.96190800   -1.66615900
 C                  6.40149100   -2.75195400    0.28974800
 H                  5.61356800   -1.33621600    1.70940000
 C                  6.17518200   -2.15011300   -2.03741800
 H                  5.21124100   -0.26411100   -2.43308200
 C                  6.60797800   -3.04996600   -1.05979000
 H                  6.73821400   -3.44339800    1.05836100
 H                  6.33367100   -2.37109600   -3.09013500
 H                  7.10386500   -3.97365800   -1.34687700
 H                  2.89439100   -0.44501700    0.84048900
 C                 -0.62187600    1.91801500    3.60586200
 C                 -0.27247700    2.06591000    2.11315500
 C                  0.35541100    0.79895500    1.49499900
 C                  0.74697000   -0.20248600    2.38694200
 C                  0.92840300   -0.04179300    3.87587100
 C                  0.58098700    1.36779100    4.37798900
 H                 -1.47412800    1.23305800    3.72553500
 H                 -1.17773300    2.34227100    1.55442800
 H                  0.99749700   -1.19017500    1.99969500
 H                  0.29130500   -0.78596200    4.38323300
 H                  1.43754400    2.04072300    4.22882000
 O                 -1.42230900   -3.62122700   -1.64952700
 S                 -0.87320500   -3.06118600   -0.40829300
 O                 -0.04183800   -1.80349700   -0.64645200
 O                 -1.76237000   -2.96732700    0.75902800
 C                  0.48085800   -4.22654200    0.10641000
 F                 -0.03372600   -5.43713000    0.36032400
 F                  1.08518400   -3.77939700    1.21760400
 F                  1.39713900   -4.34199000   -0.86154000
 H                  1.95777800   -0.31327500    4.16205400
 H                  0.38344200    1.34623100    5.45687000
 H                 -0.93633300    2.88908100    4.01044700
 H                  0.40147300    2.92796100    2.01744800
 H                  2.64826200    1.97749700    1.66784900
 H                  1.42040200    3.52494400    0.34427800

78
4IN22a  SCF Done:  E(UM06) =  -2593.31316860 
 O                 -3.27481100    2.69692500   -0.59621400
 C                 -2.98796800    3.58279400    0.18112300
 C                 -1.75914100    3.57217900    1.10625600
 O                 -3.68379400    4.70243600    0.37062500
 C                 -4.88590300    4.87376800   -0.44183100
 H                 -5.56572300    4.04554000   -0.22223900
 C                 -5.48639000    6.21636200   -0.08540400
 H                 -6.39397000    6.37230800   -0.67895900
 H                 -5.75752700    6.25943900    0.97477200
 H                 -4.78890000    7.03198400   -0.30378600
 C                 -0.78378800    4.77068000    0.86020700
 H                  0.00761500    4.71872400    1.61418600
 C                 -0.19453300    4.80449900   -0.52298100
 C                  1.11244300    4.71485700   -0.77985300
 H                  1.84712500    4.60546300    0.01605100
 H                  1.49601600    4.76068200   -1.79624500
 H                 -0.89610500    4.92366400   -1.34974500
 C                  3.32931300   -0.89107400    1.00834700
 C                  4.64336200   -0.71683500    0.66992400
 C                  5.08184600    0.39011600   -0.14221000
 C                  4.00761300    1.26846600   -0.52882900
 C                  2.71231000    1.03778200   -0.15372700
 N                  2.31381400   -0.03902700    0.61632700
 H                  3.02130200   -1.72845700    1.62883900
 H                  5.35251000   -1.44816000    1.04335600
 H                  4.19923300    2.15156300   -1.12947500
 H                  1.92105500    1.72004900   -0.45296200
 C                  6.46009300    0.60275300   -0.52280400
 C                  6.86397900    1.70670200   -1.33452700
 C                  7.50846300   -0.27570600   -0.11086900
 C                  8.19042400    1.90883600   -1.69509400
 H                  6.12282400    2.41602300   -1.68938200
 C                  8.83204400   -0.06464200   -0.47695500
 H                  7.27875600   -1.13775600    0.50760700
 C                  9.19887800    1.02953200   -1.27424900
 H                  8.44404700    2.76628300   -2.31591600
 H                  9.59226400   -0.76478300   -0.13523400
 H                 10.23506900    1.19071100   -1.55883500
 Ni                 0.42878200   -0.51487200    0.85626400
 C                 -1.06397900    2.29146400    0.97856900
 N                 -0.47763700    1.29921500    0.90340300
 C                  0.01391900   -1.39131800    2.57745400
 C                 -0.59598500   -2.65931300    2.65736100
 C                  0.34556400   -0.76674000    3.79611800
 C                 -0.85929700   -3.27458600    3.88824100
 H                 -0.87608500   -3.18913500    1.74792200
 C                  0.08372800   -1.37004700    5.03119400
 H                  0.82320500    0.21303800    3.78661200
 C                 -0.52095800   -2.62988300    5.08006400
 H                 -1.32904100   -4.25609400    3.91479900
 H                  0.35309900   -0.85993700    5.95414500
 H                 -0.72490100   -3.10395800    6.03742500
 H                 -1.37001300    5.67576500    1.05501300
 H                 -4.59767700    4.81584200   -1.49509000
 H                 -2.12143200    3.64090900    2.14018900
 C                 -5.79151700   -0.53023700   -1.39523100
 C                 -4.33890100   -0.63610800   -1.89781200
 C                 -3.80388700   -2.00926600   -1.63257300
 C                 -4.33979700   -2.94959100   -0.85894100
 C                 -5.60583000   -2.69166700   -0.08240700
 C                 -5.95712400   -1.19632900   -0.02302400
 H                 -6.45878700   -1.01716500   -2.11884500
 H                 -4.28756500   -0.43011500   -2.97459800
 H                 -3.86688000   -3.92467200   -0.78009900
 H                 -6.42548000   -3.26169500   -0.54575700
 H                 -5.29774800   -0.69959400    0.70175200
 O                 -2.62534500   -2.34769800   -2.39959100
 S                 -1.15441200   -1.96766500   -1.85987100
 O                 -0.38654100   -1.37140400   -2.93861600
 O                 -1.24228100   -1.32075700   -0.54064700
 C                 -0.46485800   -3.68378600   -1.55950200
 F                 -1.24577100   -4.33401400   -0.69944700
 F                  0.75345900   -3.53945400   -1.03911400
 F                 -0.39926600   -4.34383500   -2.70648800
 H                 -5.49266100   -3.10074000    0.92978900
 H                 -6.98376400   -1.07152400    0.34009000
 H                 -6.08059900    0.52556900   -1.35070500
 H                 -3.70618900    0.11569700   -1.40545700














































