31
S1   SCF Done:  E(RM06) =  -767.256827242 
 C                  0.90906400    1.29421700    0.23392200
 C                 -0.14231000    1.85422700    0.01699100
 C                 -2.78803500    0.35098200   -0.57572400
 C                 -2.14562300   -0.84532000   -0.92664800
 C                 -3.82490200    0.29879000    0.36828300
 C                 -2.52375800   -2.05990000   -0.34732500
 H                 -1.34683100   -0.82516200   -1.66437700
 C                 -4.20624500   -0.91210800    0.94956400
 H                 -4.34202900    1.21530300    0.64572100
 C                 -3.55466100   -2.09674400    0.59452100
 H                 -2.01610400   -2.97674600   -0.63672800
 H                 -5.01542000   -0.93159700    1.67547100
 H                 -3.85247700   -3.04069000    1.04365600
 C                 -2.36076900    1.67150700   -1.17909000
 H                 -3.24156900    2.29179800   -1.38291100
 O                  2.88001800    0.31754100   -0.70415900
 C                  2.16623500    0.62298400    0.54626900
 C                  1.95969100   -0.80183000    1.11775100
 H                  2.10306100   -0.84948700    2.19816300
 H                  0.98758600   -1.22091100    0.84508500
 O                  2.99488300   -1.57097000    0.47841300
 C                  3.41678800   -0.92095200   -0.63061000
 O                  4.17411300   -1.38407500   -1.44172100
 C                  3.08697700    1.48356600    1.41491300
 H                  3.34252800    2.40989700    0.89276600
 H                  2.58438100    1.73434200    2.35440700
 H                  4.00883100    0.93691400    1.64300400
 C                 -1.42228400    2.50456500   -0.26373600
 H                 -1.23732400    3.47696200   -0.73889600
 H                 -1.93192100    2.71481300    0.68597800
 H                 -1.85583100    1.50069100   -2.13609200

12
i-PrOH   SCF Done:  E(RM06) =  -194.286100016   
 C                 -0.00196400    0.04214500    0.36670700
 H                  0.00725700    0.08249600    1.46958300
 C                 -1.33447600   -0.53780200   -0.08969100
 H                 -1.47840100   -1.54438500    0.31868500
 H                 -2.16393000    0.09521800    0.24478500
 H                 -1.36725100   -0.59772400   -1.18444000
 C                  1.18728200   -0.79537200   -0.10359100
 H                  1.20028600   -0.85403000   -1.19874900
 H                  2.13480500   -0.35019800    0.22741100
 H                  1.13708800   -1.81377200    0.30042900
 O                  0.06301500    1.37276700   -0.16443300
 H                  0.92098100    1.74643500    0.09720400
 
42
B2pin2   SCF Done:  E(RM06) =  -822.250961981
 C                  3.00871400    0.73517300    0.28365600
 C                  3.00872200   -0.73517200   -0.28362500
 O                  1.61446600   -1.13957600   -0.10448500
 O                  1.61445800    1.13956900    0.10450100
 B                  0.85333400   -0.00000600    0.00000400
 C                  3.29436100   -0.81192400   -1.78865100
 H                  4.34100400   -0.57932400   -2.01193400
 H                  3.08783200   -1.82847200   -2.14002100
 H                  2.65765800   -0.12358200   -2.35426100
 C                  3.89821600   -1.72262500    0.46793500
 H                  4.95089200   -1.42402000    0.40427800
 H                  3.62212800   -1.79970000    1.52271900
 H                  3.80343900   -2.71814600    0.02039600
 C                  3.29433800    0.81192700    1.78868400
 H                  3.08779900    1.82847300    2.14005200
 H                  2.65763200    0.12358100    2.35428800
 H                  4.34098000    0.57933200    2.01197900
 C                  3.89821000    1.72263100   -0.46789500
 H                  4.95088700    1.42403200   -0.40422900
 H                  3.62213200    1.79970500   -1.52268200
 H                  3.80342400    2.71815200   -0.02035600
 C                 -3.00871400    0.73517000   -0.28366400
 C                 -3.00872200   -0.73516900    0.28363400
 O                 -1.61446600   -1.13957500    0.10449800
 O                 -1.61445900    1.13956800   -0.10451400
 B                 -0.85333400   -0.00000600   -0.00000400
 C                 -3.29436100   -0.81190400    1.78866000
 H                 -4.34100400   -0.57930100    2.01194100
 H                 -3.08783100   -1.82844600    2.14004200
 H                 -2.65765800   -0.12355400    2.35426300
 C                 -3.89821600   -1.72263000   -0.46791500
 H                 -4.95089200   -1.42402400   -0.40426200
 H                 -3.62212800   -1.79971800   -1.52269800
 H                 -3.80344000   -2.71814600   -0.02036300
 C                 -3.29433700    0.81190600   -1.78869400
 H                 -3.08779800    1.82844800   -2.14007300
 H                 -2.65763200    0.12355300   -2.35428900
 H                 -4.34097900    0.57930900   -2.01198600
 C                 -3.89821100    1.72263700    0.46787500
 H                 -4.95088800    1.42403600    0.40421200
 H                 -3.62213200    1.79972300    1.52266100
 H                 -3.80342500    2.71815200    0.02032400

32
i-PrOBpin   SCF Done:  E(RM06) =  -604.871816847
 C                  1.74641200    0.68088200    0.17151000
 C                  1.40337200   -0.80769000   -0.21325200
 O                 -0.03856200   -0.85347000   -0.00514000
 O                  0.51720600    1.38241500   -0.17392600
 B                 -0.49091000    0.44537600   -0.12411600
 C                  1.64735800   -1.11611000   -1.69420100
 H                  2.71676700   -1.16519400   -1.92373800
 H                  1.19708800   -2.08471700   -1.93485800
 H                  1.18728300   -0.35793900   -2.33682600
 C                  2.05860800   -1.86695900    0.66517300
 H                  3.15020600   -1.79536800    0.60333100
 H                  1.75946500   -1.76416500    1.71116200
 H                  1.76319300   -2.86548700    0.32477900
 C                  1.96146800    0.87520800    1.67663800
 H                  1.98953500    1.94746300    1.89648000
 H                  1.14302000    0.43171000    2.25383100
 H                  2.90429600    0.42893400    2.00919600
 C                  2.89973200    1.29563300   -0.61293700
 H                  3.82308400    0.73033000   -0.44380700
 H                  2.69248300    1.31559300   -1.68568900
 H                  3.06588600    2.32620800   -0.28085100
 C                 -2.82855700   -0.20551200   -0.15682500
 H                 -2.49847700   -1.06220800   -0.75856200
 C                 -3.05014200   -0.65871400    1.28327800
 H                 -3.84010300   -1.41733000    1.33090700
 H                 -2.13155600   -1.09095000    1.69372200
 H                 -3.34688400    0.19256700    1.90762000
 C                 -4.07365200    0.40862400   -0.78116500
 H                 -4.40091500    1.27955500   -0.20081000
 H                 -3.87020300    0.73455900   -1.80713000
 H                 -4.89087600   -0.32106900   -0.80349400
 O                 -1.79693400    0.80586200   -0.19143200

3
H2O   SCF Done:  E(RM06) =  -76.4249529334
 O                  0.00000000    0.00000000    0.12050200
 H                  0.00000000    0.76098700   -0.48201000
 H                  0.00000000   -0.76098700   -0.48201000

3
CO2   SCF Done:  E(RM06) =  -188.5602234 
 O                  1.16751500    0.00609400    0.00000000
 C                  0.00000000   -0.00085200    0.00000000
 O                 -1.16751500   -0.00545500    0.00000000
  
63
LCu-Bpin   SCF Done:  E(RM06) =  -1303.76570529
 C                  1.69614800    0.05703400   -0.00102200
 C                  3.89233600   -0.51567400   -0.00169100
 C                  3.82594600    0.84233000   -0.00166600
 N                  2.47911500    1.17233200   -0.00152500
 H                  4.74610600   -1.17572300   -0.00219100
 H                  4.61139000    1.58225300   -0.00195700
 N                  2.58414900   -0.97632600   -0.00125300
 Cu                -0.30438800   -0.01521100    0.00012500
 C                 -4.49824900   -0.95575700   -0.01306700
 C                 -4.55803400    0.61279500    0.01204900
 O                 -3.18444200    0.97040800    0.33321700
 O                 -3.10081100   -1.20807300   -0.33266300
 B                 -2.33144900   -0.08749000   -0.00070600
 C                 -4.87358500    1.23470200   -1.35691200
 H                 -5.91520200    1.06579300   -1.65353800
 H                 -4.70653300    2.31638800   -1.30487000
 H                 -4.22057500    0.83125400   -2.13777200
 C                 -5.48050200    1.21384100    1.07269800
 H                 -6.52474700    0.92832500    0.89632200
 H                 -5.20098100    0.89892900    2.08164600
 H                 -5.42270600    2.30783000    1.03494300
 C                 -4.76688400   -1.59968300    1.35571300
 H                 -4.51483000   -2.66480200    1.30498400
 H                 -4.15000500   -1.14543600    2.13806900
 H                 -5.81941100   -1.51357100    1.64926500
 C                 -5.37154900   -1.62502400   -1.07436200
 H                 -6.43392700   -1.41239000   -0.90344800
 H                 -5.11021800   -1.29528900   -2.08346600
 H                 -5.23744400   -2.71213500   -1.03166000
 C                  2.65932200   -3.11391600   -1.27520600
 C                  2.20814300   -4.58349800   -1.27270000
 C                  2.67644600   -5.31739600   -0.00724300
 C                  2.21636100   -4.58689600    1.26317700
 C                  2.66757600   -3.11731800    1.26663400
 C                  2.18446200   -2.39568700   -0.00178000
 H                  2.29959800   -6.34807000   -0.00737900
 H                  1.11071100   -4.62358400   -1.33060100
 H                  2.58847800   -5.08632100   -2.17054100
 H                  3.75614000   -3.06845300   -1.33090700
 H                  2.26840400   -2.59060000   -2.15656600
 H                  1.11932500   -4.62725800    1.32809200
 H                  2.60256900   -5.09206600    2.15719200
 H                  2.28269800   -2.59626900    2.15199100
 H                  3.76474300   -3.07226000    1.31517400
 H                  3.77469400   -5.38314100   -0.01086200
 C                  2.33775000    3.30409100    1.27634000
 C                  1.74191200    4.72143500    1.27487800
 C                  2.13869000    5.50039900    0.01201500
 C                  1.75539900    4.73067100   -1.26058100
 C                  2.35162800    3.31343000   -1.26615800
 C                  1.94038900    2.54508200    0.00010000
 H                  1.66191300    6.48883600    0.01302500
 H                  0.64584400    4.65094100    1.32881300
 H                  2.06686300    5.25822700    2.17481500
 H                  3.43338200    3.36837800    1.33592200
 H                  1.99832700    2.74251100    2.15549200
 H                  0.65996000    4.66050100   -1.32656800
 H                  2.08971400    5.27401000   -2.15313700
 H                  2.02224100    2.75828500   -2.15319100
 H                  3.44777400    3.37880500   -1.31329800
 H                  3.22509200    5.67416900    0.01836100
 H                  1.08918800   -2.37146100    0.00174400
 H                  0.85285200    2.41147900   -0.00627300

94
1-IMB1   SCF Done:  E(RM06) =  -2071.0413925 
 C                 -0.54898100   -1.61023300   -1.24057800
 C                 -1.26112800   -0.56948100   -1.04479300
 C                 -4.86504500    0.44085900   -0.08459400
 C                 -5.25197200    1.71395100    0.35700400
 C                 -5.82002700   -0.35819600   -0.73398100
 C                 -6.55394600    2.18038000    0.15468300
 H                 -4.52821900    2.34288800    0.87128400
 C                 -7.12142500    0.10352000   -0.93820200
 H                 -5.53816500   -1.35162000   -1.07739800
 C                 -7.49328600    1.37642700   -0.49487800
 H                 -6.83408800    3.16976400    0.50817700
 H                 -7.84698600   -0.53240300   -1.43957900
 H                 -8.50725200    1.73580600   -0.65111200
 C                 -3.44978800   -0.06183000    0.10480300
 H                 -3.46964900   -1.11921000    0.39664100
 O                 -1.90682300   -3.18316600   -2.48214100
 C                 -0.58829600   -2.97182900   -1.82497300
 C                 -0.66480900   -4.07112700   -0.74397800
 H                 -0.25157200   -5.02225600   -1.09735400
 H                 -0.19808600   -3.78471900    0.19766500
 O                 -2.08004700   -4.23653400   -0.52705200
 C                 -2.74625700   -3.77496500   -1.61263100
 O                 -3.93598900   -3.89213000   -1.77081100
 C                  0.49142600   -3.21945600   -2.86956600
 H                  0.45488100   -2.45147800   -3.64829300
 H                  1.47630300   -3.18046600   -2.39331100
 H                  0.35962100   -4.20355600   -3.33073600
 C                 -2.59873000    0.07006600   -1.18411900
 H                 -3.12683700   -0.42299100   -2.01229000
 H                 -2.50007800    1.12943900   -1.44532400
 H                 -2.95196600    0.48896600    0.91108000
 C                  2.38142800   -0.57720000    0.25077700
 C                  4.21812600   -1.17261600    1.43894100
 C                  4.64808100   -0.59757500    0.28648000
 N                  3.51145000   -0.24086300   -0.42872000
 H                  4.77275900   -1.58872200    2.26553300
 H                  5.64766000   -0.42114800   -0.07907300
 N                  2.82954900   -1.15290100    1.39974000
 Cu                 0.48838800   -0.16826800   -0.24652000
 C                 -0.16016200    4.05803800    0.31395700
 C                 -0.21016000    3.56296300    1.80470700
 O                 -0.36507600    2.11884700    1.64843600
 O                  0.33491300    2.87718600   -0.38788400
 B                  0.09368700    1.74879500    0.38793000
 C                  1.10214300    3.78913000    2.56810000
 H                  1.27592400    4.85115900    2.77483700
 H                  1.05347100    3.26101100    3.52682900
 H                  1.96084300    3.39894000    2.01183200
 C                 -1.38267900    4.09194300    2.62848100
 H                 -1.33128600    5.18258500    2.73045300
 H                 -2.34567700    3.83172000    2.18152800
 H                 -1.35127500    3.66003500    3.63523600
 C                 -1.54055000    4.38043000   -0.27345700
 H                 -1.44441200    4.51812700   -1.35605300
 H                 -2.25097500    3.56599300   -0.09968800
 H                 -1.95872600    5.30091300    0.14963800
 C                  0.79633500    5.21853600    0.04414600
 H                  0.49309700    6.11499700    0.59807500
 H                  1.82480200    4.97189400    0.32060600
 H                  0.78459500    5.46518800   -1.02368300
 C                  2.15960600   -3.16140000    2.70832900
 C                  1.20884600   -3.67762200    3.80052000
 C                  1.35125800   -2.87249200    5.10091100
 C                  1.15673900   -1.36962700    4.85105600
 C                  2.10759200   -0.84894600    3.76150200
 C                  1.94572100   -1.65874300    2.46458500
 H                  0.62824900   -3.22869000    5.84560700
 H                  0.17201600   -3.60505200    3.44073100
 H                  1.40333500   -4.74146100    3.98497000
 H                  3.19964000   -3.33492000    3.01810600
 H                  2.00832000   -3.71036100    1.77031000
 H                  0.11801100   -1.18342800    4.54167300
 H                  1.31414700   -0.80377800    5.77767700
 H                  1.91562800    0.21035300    3.55426400
 H                  3.14616700   -0.92921700    4.11246000
 H                  2.35183100   -3.04322700    5.52529900
 C                  4.11859300    1.85713500   -1.61301400
 C                  4.09737400    2.57977100   -2.96944900
 C                  4.79480100    1.75534800   -4.06156800
 C                  4.19236500    0.34658000   -4.16620700
 C                  4.22020200   -0.38283600   -2.81308700
 C                  3.51264500    0.44908000   -1.73136500
 H                  4.72126500    2.26973300   -5.02818000
 H                  3.05379600    2.76393500   -3.26289300
 H                  4.57292800    3.56340700   -2.86904100
 H                  5.15532500    1.77599400   -1.25696400
 H                  3.55978100    2.42866500   -0.86258400
 H                  3.15189300    0.42104800   -4.51451700
 H                  4.73225200   -0.24684600   -4.91460000
 H                  3.73920600   -1.36552800   -2.89342000
 H                  5.26357400   -0.55693300   -2.51483600
 H                  5.86676000    1.67480700   -3.82748900
 H                  0.93207700   -1.50266900    2.07998500
 H                  2.45433100    0.54395600   -1.99543300 
 
94
1-TSB1   SCF Done:  E(RM06) =  -2071.03728426
 C                 -0.48323100   -1.10358400   -1.60937500
 C                 -1.08469100   -0.11718800   -0.98767300
 C                 -4.79173200    0.27692100    0.13581900
 C                 -5.25541400    1.34338700    0.91998400
 C                 -5.69777600   -0.35420300   -0.73267500
 C                 -6.58230100    1.77480800    0.83739000
 H                 -4.57239100    1.83342700    1.61069000
 C                 -7.02417200    0.07409800   -0.81756500
 H                 -5.35913300   -1.19452200   -1.33551900
 C                 -7.47173800    1.14231100   -0.03433200
 H                 -6.92111700    2.60135400    1.45759800
 H                 -7.71117100   -0.43102200   -1.49248900
 H                 -8.50502000    1.47403100   -0.09885200
 C                 -3.34628400   -0.17230000    0.19682200
 H                 -3.29890700   -1.26549500    0.12639800
 O                 -2.38036600   -2.13196200   -2.84125600
 C                 -0.88856700   -2.09293900   -2.63376800
 C                 -0.66544900   -3.55686500   -2.19063600
 H                 -0.40645600   -4.20815200   -3.03293100
 H                  0.07990000   -3.65205200   -1.40164300
 O                 -1.94350000   -3.97394500   -1.67059000
 C                 -2.90642200   -3.15441000   -2.15536600
 O                 -4.08802300   -3.34373000   -1.98222100
 C                 -0.27356700   -1.78687000   -3.99770900
 H                 -0.52336200   -0.76801000   -4.31032500
 H                  0.81628700   -1.86897900   -3.93786600
 H                 -0.64039100   -2.49166600   -4.75166300
 C                 -2.49204900    0.42755000   -0.95017500
 H                 -2.96520100    0.17702100   -1.90688700
 H                 -2.50011100    1.51934800   -0.86761600
 H                 -2.89895700    0.11469300    1.15398500
 C                  2.57520600   -0.54281700    0.34909900
 C                  4.83582500   -0.52748600    0.48739000
 C                  4.36860900   -1.25641800    1.53401100
 N                  2.98330000   -1.25345000    1.43577500
 H                  5.84593000   -0.28407300    0.19697900
 H                  4.89558000   -1.76604500    2.32553500
 N                  3.72504600   -0.09803700   -0.22698700
 Cu                 0.74881300   -0.25428600   -0.26400800
 C                  4.37870700    2.10196400   -1.18878000
 C                  4.39361600    2.94750300   -2.47239500
 C                  5.11313900    2.22299100   -3.61981100
 C                  4.50466100    0.83520300   -3.87087500
 C                  4.49278500   -0.01729200   -2.59185800
 C                  3.76567600    0.71751500   -1.45398300
 H                  5.06706000    2.82657100   -4.53516200
 H                  3.35815200    3.16447300   -2.77222600
 H                  4.87110300    3.91433200   -2.27011100
 H                  5.40622800    1.97924300   -0.81821000
 H                  3.80746000    2.60673500   -0.40020800
 H                  3.47399200    0.95122800   -4.23632800
 H                  5.05973000    0.30968200   -4.65789600
 H                  4.00300500   -0.98203000   -2.77369800
 H                  5.52618800   -0.23120500   -2.28530600
 H                  6.17840600    2.11201800   -3.36816700
 C                  2.23352500   -3.46562600    2.29501400
 C                  1.24856900   -4.16615400    3.24475200
 C                  1.38490800   -3.64779900    4.68415300
 C                  1.23121100   -2.12068600    4.74354100
 C                  2.21689000   -1.41482800    3.79833200
 C                  2.06351400   -1.93892900    2.36155700
 H                  0.63886500   -4.12757500    5.33024000
 H                  0.22170900   -3.99225800    2.89164100
 H                  1.41289400   -5.25030600    3.21037400
 H                  3.26326000   -3.72861100    2.57531300
 H                  2.08295400   -3.80467300    1.26252400
 H                  0.20384000   -1.84777200    4.46196400
 H                  1.38239800   -1.75950900    5.76839300
 H                  2.05506200   -0.33006700    3.81009000
 H                  3.24496700   -1.59335500    4.14337400
 H                  2.37249500   -3.92896400    5.07921600
 H                  2.71500600    0.84597000   -1.73526000
 H                  1.06256900   -1.68154700    1.99822500
 C                 -0.36701400    3.72682600    0.70161400
 C                 -0.64596500    2.97900800    2.06327800
 O                 -0.81066000    1.58722200    1.63803800
 O                  0.14010100    2.65002900   -0.15167400
 B                 -0.18087000    1.43441000    0.41805700
 C                  0.54404600    3.00019000    3.03195700
 H                  0.71622100    4.00236500    3.43919600
 H                  0.33369100    2.32549900    3.86884000
 H                  1.46413500    2.65867900    2.54659400
 C                 -1.91191600    3.41698400    2.79595100
 H                 -1.83633200    4.46447600    3.11047000
 H                 -2.80432100    3.30667800    2.17517000
 H                 -2.04655100    2.80585500    3.69529900
 C                 -1.62484100    4.28783700    0.02850200
 H                 -1.37364500    4.60526900   -0.98927100
 H                 -2.42358900    3.54391600   -0.03782700
 H                 -2.01184200    5.15847200    0.56959000
 C                  0.70038900    4.81833600    0.77101700
 H                  0.39119400    5.62549900    1.44523100
 H                  1.66240400    4.42905800    1.11400500
 H                  0.84685500    5.25150300   -0.22468500
 
94
2-IMB1   SCF Done:  E(RM06) =  -2071.1126026 
 C                  0.84835800    0.42871100   -0.76416400
 C                  1.76517600   -0.48821200   -0.33259800
 C                  5.61812500    0.12106900    0.04879300
 C                  6.44236300   -0.93558300    0.46513200
 C                  6.18806900    1.13918200   -0.73299500
 C                  7.79436200   -0.97679000    0.11485900
 H                  6.01838200   -1.73261300    1.07306900
 C                  7.53929000    1.10215900   -1.08487500
 H                  5.56546500    1.96746100   -1.06556400
 C                  8.34867000    0.04357700   -0.66232400
 H                  8.41508000   -1.80365600    0.45225100
 H                  7.96135900    1.90334500   -1.68712000
 H                  9.40108800    0.01588800   -0.93363800
 C                  4.14534900    0.14681000    0.39653300
 H                  3.81506200    1.18360200    0.52293100
 O                  2.58775200    2.06641800   -1.65517300
 C                  1.16975700    1.57467000   -1.69348500
 C                  0.45513000    2.87724700   -1.27910600
 H                 -0.48445500    3.04558700   -1.80864600
 H                  0.28537700    2.92120700   -0.19859000
 O                  1.37490500    3.93181200   -1.64127000
 C                  2.61826700    3.40383700   -1.73019400
 O                  3.62025000    4.06677200   -1.85910100
 C                  0.89512800    1.21488700   -3.16018500
 H                  1.55936800    0.40680800   -3.48244200
 H                 -0.13992900    0.87961100   -3.27804700
 H                  1.05555300    2.08195500   -3.81319600
 C                  3.25644400   -0.52046000   -0.68497000
 H                  3.45729900   -0.03885700   -1.64428000
 H                  3.57670900   -1.56652500   -0.77757200
 H                  3.98038000   -0.36728400    1.35165000
 C                 -3.01212600    0.43182100   -0.04186200
 C                 -5.04667400    0.97710500    0.79925800
 C                 -5.25445400    0.23307700   -0.31918700
 N                 -4.00182000   -0.09172300   -0.81824600
 H                 -5.74997100    1.42496500    1.48406800
 H                 -6.17173500   -0.08524800   -0.78967200
 N                 -3.67297600    1.08760200    0.95307000
 Cu                -1.07175000    0.33350200   -0.32881500
 C                 -0.02704400   -3.10361200    1.77982600
 C                  1.49255000   -3.42410100    2.05112300
 O                  2.15765500   -2.64923800    1.01534700
 O                  0.04561400   -1.78151200    1.17048400
 B                  1.30795000   -1.63321300    0.61834300
 C                  1.99550000   -2.89030100    3.39886100
 H                  1.58963900   -3.46426900    4.23886000
 H                  3.08752900   -2.96965700    3.42792000
 H                  1.72988300   -1.83696800    3.53788200
 C                  1.88687300   -4.89059200    1.89038900
 H                  1.35798600   -5.51991700    2.61536300
 H                  1.67159700   -5.26122400    0.88499200
 H                  2.96202100   -5.00405400    2.06874500
 C                 -0.66904000   -4.03929200    0.74734300
 H                 -1.65489400   -3.64774600    0.47378500
 H                 -0.06591700   -4.10571900   -0.16451600
 H                 -0.80419300   -5.04982000    1.14749600
 C                 -0.90528800   -3.02000700    3.02552900
 H                 -0.92910500   -3.98167400    3.55099400
 H                 -0.55386600   -2.25310200    3.72065600
 H                 -1.93286500   -2.77105600    2.73692200
 C                 -3.33607400    3.31539000    2.01128100
 C                 -2.60555800    4.06335500    3.13819200
 C                 -2.90867700    3.45077600    4.51367600
 C                 -2.58731300    1.94906900    4.53770400
 C                 -3.31860200    1.19564900    3.41497400
 C                 -2.99986300    1.81572900    2.04491100
 H                 -2.33768300    3.97154400    5.29271000
 H                 -1.52202800    4.02424500    2.95401600
 H                 -2.88856500    5.12305200    3.11940200
 H                 -4.42079400    3.44692200    2.12769800
 H                 -3.06386100    3.72931900    1.03226400
 H                 -1.50311800    1.80784700    4.42006900
 H                 -2.85715700    1.51443400    5.50814100
 H                 -3.03428300    0.13628100    3.41054500
 H                 -4.40259200    1.23961400    3.59088600
 H                 -3.97288200    3.59826000    4.75017900
 C                 -4.35736200   -2.30271000   -1.90174800
 C                 -4.06991200   -3.13717300   -3.16012100
 C                 -4.56429000   -2.43056400   -4.43107900
 C                 -3.97355900   -1.01790600   -4.54920800
 C                 -4.26021900   -0.17733200   -3.29429500
 C                 -3.75592200   -0.89429300   -2.03093200
 H                 -4.30527600   -3.02307400   -5.31764300
 H                 -2.98686800   -3.31105600   -3.23842300
 H                 -4.53993800   -4.12355000   -3.06202000
 H                 -5.44393600   -2.22281100   -1.75815000
 H                 -3.94925700   -2.79355800   -1.00951600
 H                 -2.88587400   -1.09030900   -4.69496700
 H                 -4.37505200   -0.50696300   -5.43302300
 H                 -3.78295000    0.80772100   -3.37058200
 H                 -5.34230000   -0.00609000   -3.20765400
 H                 -5.66206000   -2.36399200   -4.40551900
 H                 -1.93091300    1.68872500    1.84118300
 H                 -2.66490900   -0.97939800   -2.08637800

94
2-TSB1   SCF Done:  E(RM06) =  -2071.0856894 
 C                  0.83443700   -1.16733900   -0.60263900
 C                  1.85075100   -0.85423000    0.24089600
 C                  5.62495900   -0.51625300   -0.72323700
 C                  6.52282600   -0.55734100    0.35520300
 C                  6.09248000   -0.89632400   -1.99003800
 C                  7.84572000   -0.96603700    0.17436800
 H                  6.17913800   -0.26255200    1.34472200
 C                  7.41530900   -1.30600400   -2.17663800
 H                  5.41336800   -0.86585500   -2.83999100
 C                  8.29727500   -1.34286400   -1.09382700
 H                  8.52540400   -0.98658300    1.02287000
 H                  7.75711200   -1.59279300   -3.16825500
 H                  9.32754300   -1.65857600   -1.23685400
 C                  4.18204100   -0.11102500   -0.51189800
 H                  3.76704100    0.28784400   -1.44618800
 O                 -1.27445700   -2.46360400   -1.99422000
 C                  0.77165800   -1.98462800   -1.73814800
 C                  0.88157100   -3.49942500   -1.60214900
 H                  0.88505300   -3.96155600   -2.59782500
 H                  1.81269100   -3.75745800   -1.08551800
 O                 -0.17730400   -4.02385500   -0.81775500
 C                 -1.39509400   -3.41806500   -1.14396700
 O                 -2.39595600   -3.84582700   -0.57487700
 C                  1.02795900   -1.40797800   -3.10309100
 H                  0.82773900   -0.33446600   -3.13745500
 H                  2.09287500   -1.56341500   -3.33398500
 H                  0.43927600   -1.91455600   -3.87218100
 C                  3.29132500   -1.28663200   -0.03136800
 H                  3.32857000   -2.08251100   -0.78463700
 H                  3.73585300   -1.69186700    0.88733700
 H                  4.12843200    0.69207000    0.23284100
 C                  2.12114300    1.05791800    3.50088600
 C                  0.55789100    1.00031500    3.29627100
 O                  0.44723100    0.60732500    1.89422000
 O                  2.59775100    0.10723900    2.50318100
 B                  1.61776600   -0.03008300    1.54327600
 C                 -0.12421300   -0.09976500    4.11868900
 H                 -0.13348700    0.14263900    5.18662600
 H                 -1.16186100   -0.20466700    3.78405100
 H                  0.37185800   -1.06713000    3.98670700
 C                 -0.17041300    2.32743100    3.49027200
 H                 -0.06343500    2.68143400    4.52207400
 H                  0.20696300    3.10198200    2.81766000
 H                 -1.23941300    2.19420800    3.29029200
 C                  2.73459500    2.41763100    3.14321500
 H                  3.82543700    2.32181100    3.12010600
 H                  2.40443800    2.76182500    2.15724900
 H                  2.47601500    3.18346000    3.88214100
 C                  2.61244800    0.60767700    4.87444000
 H                  2.22427700    1.26472400    5.66104400
 H                  2.31156600   -0.41891100    5.09811300
 H                  3.70662800    0.65416200    4.90751600
 C                 -2.61026000    0.82099200   -0.57890800
 C                 -3.96695300    2.61640600   -0.85319000
 C                 -4.73360100    1.58918000   -0.40094900
 N                 -3.88926300    0.50065100   -0.24207300
 H                 -4.23181000    3.63081800   -1.10797100
 H                 -5.78986200    1.54559400   -0.18561800
 N                 -2.67301600    2.12926700   -0.95556100
 Cu                -0.99113600   -0.30051900   -0.54090600
 C                 -1.68607500    3.31106100   -2.90978000
 C                 -0.45421400    4.08355200   -3.40789000
 C                 -0.14948700    5.29762800   -2.51754600
 C                  0.00263200    4.88626400   -1.04539000
 C                 -1.22900300    4.11669500   -0.54126600
 C                 -1.51399500    2.90158300   -1.43785800
 H                  0.76138200    5.80154900   -2.86487700
 H                  0.41567300    3.41037700   -3.41443800
 H                 -0.61341000    4.39977200   -4.44622800
 H                 -2.57957900    3.94311500   -3.00919100
 H                 -1.85506700    2.41497400   -3.51986000
 H                  0.89393200    4.25101000   -0.93603400
 H                  0.16779500    5.76946900   -0.41594000
 H                 -1.07955700    3.77949600    0.49168000
 H                 -2.10228200    4.78380800   -0.54133800
 H                 -0.96767100    6.02747700   -2.60734700
 C                 -4.78580300   -0.79505200    1.68285300
 C                 -5.21060000   -2.19369600    2.15926000
 C                 -6.27738900   -2.80597900    1.23874000
 C                 -5.80848600   -2.82501500   -0.22418500
 C                 -5.39704000   -1.42360200   -0.70325000
 C                 -4.31676200   -0.83522900    0.21915800
 H                 -6.52014900   -3.82363100    1.57073000
 H                 -4.32945700   -2.85007100    2.17960200
 H                 -5.58212800   -2.13311000    3.19011300
 H                 -5.63510600   -0.10269600    1.77320200
 H                 -3.97969100   -0.40066300    2.31443200
 H                 -4.94466600   -3.49343400   -0.32861400
 H                 -6.60222200   -3.21621200   -0.87356000
 H                 -5.01292400   -1.46588400   -1.72979100
 H                 -6.27549500   -0.76264600   -0.71001800
 H                 -7.20500800   -2.21882300    1.31792400
 H                 -0.67151500    2.20477300   -1.36347500
 H                 -3.42410400   -1.46361700    0.14487600
 
94
3-IMB1   SCF Done:  E(RM06) =  -2071.1214245 
 C                 -2.78453100    1.62146500    1.19499600
 C                 -3.38708700    0.77200900    0.38617900
 C                 -7.25266200    0.24876300    0.16748500
 C                 -7.66355900   -0.91213600   -0.50605600
 C                 -8.11944400    0.80534500    1.11969100
 C                 -8.90169400   -1.49940900   -0.23749600
 H                 -7.00549100   -1.35574000   -1.25060400
 C                 -9.35963900    0.22210800    1.39182300
 H                 -7.82031200    1.70760200    1.64948100
 C                 -9.75535400   -0.93360200    0.71378700
 H                 -9.20174700   -2.39641400   -0.77391900
 H                -10.01762100    0.67271400    2.13100200
 H                -10.72087500   -1.38754900    0.92206600
 C                 -5.89429500    0.85870500   -0.10456700
 H                 -5.91740400    1.93380300    0.11257900
 O                  0.80032200    0.96210600    1.97603900
 C                 -2.20877800    2.47776700    2.00309800
 C                 -1.29575600    2.05267900    3.14055600
 H                 -0.34511500    2.59010000    3.06986500
 H                 -1.76928400    2.32510100    4.09372700
 O                 -1.06944900    0.64887800    3.21018500
 C                  0.02112800    0.11390100    2.55305000
 O                  0.13822200   -1.10985400    2.61026700
 C                 -2.42779000    3.97363000    1.89161200
 H                 -3.11885000    4.21991800    1.08064700
 H                 -2.83725000    4.37854000    2.82768400
 H                 -1.47762900    4.49241700    1.70431100
 C                 -4.76615800    0.20844700    0.73344900
 H                 -4.97807600    0.35425700    1.79887700
 H                 -4.77023900   -0.87291900    0.54748700
 H                 -5.64680300    0.74941800   -1.16708100
 C                 -2.52717100   -0.62590400   -3.02210900
 C                 -1.15625800    0.03015300   -2.59556500
 O                 -1.54722500    0.85891500   -1.45979000
 O                 -3.27500100   -0.61826300   -1.76866800
 B                 -2.71654300    0.34196600   -0.95586000
 C                 -0.13439000   -0.98624900   -2.07089500
 H                  0.25522000   -1.61654700   -2.87757600
 H                  0.70511700   -0.44667100   -1.61961800
 H                 -0.56941400   -1.63218200   -1.30112100
 C                 -0.51113200    0.92595500   -3.64986600
 H                 -0.25879300    0.34988900   -4.54750700
 H                 -1.16560800    1.75220400   -3.93915800
 H                  0.41665500    1.35302500   -3.25271800
 C                 -3.32691600    0.22384700   -4.01744900
 H                 -4.33552300   -0.19224200   -4.11362300
 H                 -3.42002200    1.26066600   -3.67743300
 H                 -2.86335300    0.22482200   -5.00970300
 C                 -2.43229100   -2.06588700   -3.52022900
 H                 -1.82976500   -2.12271200   -4.43406800
 H                 -1.99217600   -2.72820200   -2.77048700
 H                 -3.43464700   -2.44063800   -3.75536600
 C                  3.92083800   -0.33762500    0.21037300
 C                  5.88500800   -0.33011600   -0.91369100
 C                  5.55376700   -1.62743100   -0.67733600
 N                  4.35034900   -1.61338600    0.01023200
 H                  6.73905200    0.09488300   -1.41769100
 H                  6.06722000   -2.53964700   -0.93821000
 N                  4.87614400    0.44449600   -0.36363500
 Cu                 2.32029000    0.25169700    1.09720900
 C                  6.01702600    2.51961100    0.40031400
 C                  5.93376600    4.05443000    0.41218100
 C                  5.84236200    4.62681600   -1.01019800
 C                  4.67042200    4.00848500   -1.78714200
 C                  4.74998300    2.47328100   -1.80502200
 C                  4.83300300    1.91870700   -0.37406900
 H                  5.73470800    5.71815400   -0.97121600
 H                  5.04781900    4.36286600    0.98616900
 H                  6.80575900    4.46550600    0.93560800
 H                  6.95800700    2.20816900   -0.07436000
 H                  6.02327300    2.12341600    1.42332300
 H                  3.72301800    4.31434600   -1.31994100
 H                  4.64987100    4.38721400   -2.81642400
 H                  3.87581800    2.04640400   -2.31214900
 H                  5.63848000    2.15935300   -2.37047800
 H                  6.78125600    4.42124500   -1.54543200
 C                  3.23708500   -3.73531100   -0.66959200
 C                  2.48299300   -4.96990900   -0.14805200
 C                  3.29682700   -5.72373500    0.91416400
 C                  3.70616800   -4.79363500    2.06534400
 C                  4.46418000   -3.55872400    1.55209100
 C                  3.63716500   -2.81257200    0.49239000
 H                  2.71672900   -6.57077900    1.30149500
 H                  1.52538100   -4.65044200    0.28744000
 H                  2.24082600   -5.63291000   -0.98794000
 H                  4.13983300   -4.05962100   -1.20607600
 H                  2.61829100   -3.17670000   -1.38286200
 H                  2.80621300   -4.46469500    2.60442600
 H                  4.32897100   -5.33148400    2.79084000
 H                  4.69680800   -2.87653700    2.37914200
 H                  5.42107400   -3.87136300    1.11059400
 H                  4.20012000   -6.14575300    0.44878000
 H                  3.90533800    2.16661900    0.15381000
 H                  2.72815400   -2.42511000    0.96371500
 
94
3-TSB1   SCF Done:  E(RM06) =  -2071.10744208 
 C                 -2.06507000   -1.56175400   -0.37201600
 C                 -2.91434600   -0.65352300    0.07505900
 C                 -6.81009200   -0.90435300   -0.12457900
 C                 -7.55418600    0.27515600    0.03160900
 C                 -7.37793800   -1.95467500   -0.86171300
 C                 -8.82638600    0.40292600   -0.53081500
 H                 -7.13176200    1.09861900    0.60407200
 C                 -8.64977600   -1.83215600   -1.42628500
 H                 -6.81828300   -2.87925100   -0.98905300
 C                 -9.37912400   -0.65139000   -1.26285000
 H                 -9.38749300    1.32426300   -0.39390200
 H                 -9.07241700   -2.66028000   -1.99011400
 H                -10.37054400   -0.55535400   -1.69823500
 C                 -5.41694800   -1.02465800    0.45487800
 H                 -5.21065800   -2.06921000    0.71941400
 O                  3.09522300   -3.82404300   -1.42138200
 C                 -1.23055800   -2.45490700   -0.84428100
 C                 -0.27262000   -2.12555000   -1.99780700
 H                 -0.46345300   -2.86418100   -2.79820100
 H                 -0.53739400   -1.13696200   -2.40658600
 O                  1.06913800   -2.20947600   -1.62322800
 C                  2.12382500   -4.02871400   -2.06528900
 O                  1.36141100   -4.57056800   -2.78822500
 C                 -1.13756600   -3.85571400   -0.27631000
 H                 -1.80269100   -3.99749300    0.58090300
 H                 -1.39432600   -4.60074100   -1.04197500
 H                 -0.10864600   -4.06137900    0.04267900
 C                 -4.31854000   -0.53580100   -0.52079800
 H                 -4.38308000   -1.11026300   -1.45226500
 H                 -4.52060400    0.51342200   -0.77377500
 H                 -5.35057100   -0.43874200    1.37957600
 C                  3.26934300    0.64526600   -0.47734500
 C                  4.83460600    1.85820700    0.62157300
 C                  4.17160000    2.70493700   -0.21000300
 N                  3.21809300    1.94765400   -0.87242000
 H                  5.64367500    2.04327700    1.31100400
 H                  4.29914800    3.76256400   -0.38058600
 N                  4.27083000    0.60392100    0.44513300
 Cu                 2.13941300   -0.80143800   -1.05275100
 C                  6.14828900   -1.00219600    0.70869600
 C                  6.58907400   -2.31103300    1.38325600
 C                  6.43730900   -2.24031900    2.90991900
 C                  5.00722600   -1.85039800    3.31285100
 C                  4.56883000   -0.53486700    2.64748600
 C                  4.71468000   -0.63028000    1.12109800
 H                  6.70572400   -3.20438400    3.36015800
 H                  5.97991100   -3.13962100    0.99428900
 H                  7.62892200   -2.53130800    1.11154800
 H                  6.83146100   -0.19190900    0.99926600
 H                  6.20108900   -1.09362100   -0.38323600
 H                  4.31472500   -2.65177900    3.01718100
 H                  4.92912500   -1.75421500    4.40284200
 H                  3.52782500   -0.30065600    2.90175400
 H                  5.19011700    0.28952100    3.02450300
 H                  7.14296400   -1.49743500    3.31078900
 C                  1.44431800    3.61028700   -1.42910200
 C                  0.49814400    4.09046200   -2.54204900
 C                  1.26908600    4.47874100   -3.81276200
 C                  2.16166200    3.32680300   -4.29744200
 C                  3.10934100    2.84190100   -3.18889100
 C                  2.31959300    2.45124700   -1.92830400
 H                  0.56808600    4.77244100   -4.60422200
 H                 -0.21313600    3.28630200   -2.78017400
 H                 -0.09631900    4.93813900   -2.17949600
 H                  2.08578900    4.44342500   -1.10973500
 H                  0.87441000    3.28495400   -0.55046700
 H                  1.52983300    2.48836400   -4.62458400
 H                  2.74769000    3.63724900   -5.17134600
 H                  3.69871700    1.98225600   -3.53114900
 H                  3.81943300    3.64190200   -2.93675200
 H                  1.89504300    5.35860300   -3.60227000
 H                  4.02985000   -1.40150300    0.75391000
 H                  1.67512800    1.59807300   -2.16764200
 C                 -1.28401100    1.27856300    2.91183800
 C                 -2.68725700    1.99284400    2.77195900
 O                 -3.18340600    1.46431300    1.50581700
 O                 -1.46078700    0.07373500    2.10777400
 B                 -2.50294300    0.29784600    1.23952100
 C                 -3.69692300    1.57801200    3.84921400
 H                 -3.42516500    1.97880100    4.83143300
 H                 -4.68447400    1.96987900    3.58280100
 H                 -3.77589000    0.48875300    3.92969500
 C                 -2.63243600    3.51555700    2.66835200
 H                 -2.21470500    3.95356300    3.58201300
 H                 -2.03052400    3.84498400    1.81760700
 H                 -3.64560400    3.91177300    2.53866300
 C                 -0.13311000    2.06707600    2.27627200
 H                  0.76269100    1.43725900    2.25357300
 H                 -0.36839400    2.35429700    1.24585600
 H                  0.10074800    2.97330300    2.84525400
 C                 -0.90906500    0.85695600    4.33074600
 H                 -0.81901700    1.73056300    4.98640200
 H                 -1.64537500    0.17309100    4.76065300
 H                  0.05924200    0.34449200    4.31807000

91
4-IMB1   SCF Done:  E(RM06) =  -1882.54328624 
 C                  1.99865200    1.66395200   -0.08792800
 C                  3.61262700    1.59566000   -1.67668100
 C                  2.62114200    2.40291800   -2.13750100
 N                  1.64345600    2.43292000   -1.15509700
 H                  4.54731700    1.30438400   -2.12999500
 H                  2.53202300    2.94421300   -3.06647500
 N                  3.21563300    1.15176300   -0.42452500
 Cu                 1.02318800    1.40618600    1.54955600
 C                  4.32198200   -1.07159200   -0.23996700
 C                  5.12911000   -1.98787000    0.69363900
 C                  6.40893100   -1.30136100    1.19405100
 C                  6.09425200    0.04332100    1.86600200
 C                  5.28862100    0.96520300    0.93687800
 C                  4.00877600    0.26635300    0.44850400
 H                  6.94082000   -1.95826400    1.89397400
 H                  4.50489000   -2.26706300    1.55505400
 H                  5.37434400   -2.91988400    0.16941400
 H                  4.90228400   -0.88282300   -1.15389900
 H                  3.38741000   -1.55701800   -0.54601900
 H                  5.51709500   -0.13657100    2.78466600
 H                  7.02023700    0.54662100    2.17053800
 H                  5.02051000    1.89570300    1.45256200
 H                  5.90429800    1.24196500    0.06939800
 H                  7.08580700   -1.13218300    0.34339900
 C                  0.65018400    4.71083900   -1.27567700
 C                 -0.67058800    5.49533100   -1.33795400
 C                 -1.53819300    5.04707400   -2.52317800
 C                 -1.78747900    3.53204500   -2.48946300
 C                 -0.47044000    2.74136600   -2.43013400
 C                  0.38479500    3.19705800   -1.23740600
 H                 -2.49367900    5.58686700   -2.51687000
 H                 -1.22633800    5.34057100   -0.40178000
 H                 -0.45725700    6.56950400   -1.40269100
 H                  1.25949300    4.95065500   -2.15839700
 H                  1.23217200    5.00122800   -0.39213900
 H                 -2.39560200    3.28430400   -1.60737800
 H                 -2.36503100    3.21842900   -3.36795600
 H                 -0.66847800    1.66572300   -2.34845200
 H                  0.09117600    2.89836100   -3.36161400
 H                 -1.03287600    5.31130600   -3.46406200
 H                  3.36014400    0.07825800    1.31129200
 H                 -0.14423900    2.95447400   -0.30922500
 C                 -1.04353500   -1.15232100    2.27684500
 C                 -1.49868100   -1.29268300    1.04336000
 C                 -0.05011500   -3.77173600   -1.60938900
 C                 -0.37545500   -3.52634200   -2.95248100
 C                  1.14101100   -4.45959700   -1.33060400
 C                  0.46205600   -3.95350900   -3.98543700
 H                 -1.29716800   -2.99821200   -3.18850700
 C                  1.98227300   -4.88923100   -2.36017200
 H                  1.40694600   -4.66539000   -0.29563800
 C                  1.64555100   -4.63690200   -3.69267200
 H                  0.18806200   -3.75689700   -5.01920900
 H                  2.89746500   -5.42570900   -2.12130300
 H                  2.29655000   -4.97369900   -4.49544500
 C                 -0.93727300   -3.26774000   -0.49158800
 H                 -0.83859000   -3.91949500    0.38547700
 C                 -0.60203100   -1.01126700    3.50177100
 C                  0.03545100    0.29228800    4.01657000
 H                 -0.56832500    0.57462900    4.90735700
 H                  1.02220700   -0.01475900    4.43560600
 O                  0.12141300    1.35025900    3.14856400
 C                 -0.69943400   -2.13179000    4.51935900
 H                 -1.16934800   -3.02714500    4.10153400
 H                  0.29669000   -2.40925700    4.89174500
 H                 -1.28819100   -1.81131900    5.39015400
 C                 -0.59384300   -1.81771000   -0.07173000
 H                  0.45394600   -1.77660200    0.24770300
 H                 -0.68587900   -1.17023800   -0.95369700
 H                 -1.98759900   -3.30271500   -0.80445000
 C                 -4.91640900   -0.73356600   -0.48692800
 C                 -5.10754500   -0.12690200    0.95798400
 O                 -3.93421400   -0.62628700    1.66444900
 O                 -3.46800200   -0.89697700   -0.56575900
 B                 -2.98060800   -0.93429500    0.72271500
 C                 -5.02564700    1.40455100    0.99355100
 H                 -5.90552500    1.86717000    0.53381300
 H                 -4.97180200    1.73393900    2.03662700
 H                 -4.13102600    1.77133200    0.47926800
 C                 -6.35526700   -0.59945900    1.70109100
 H                 -7.26464100   -0.29412000    1.17098100
 H                 -6.37101800   -1.68567800    1.82225600
 H                 -6.38070300   -0.14861800    2.69925400
 C                 -5.52664000   -2.13143700   -0.64939100
 H                 -5.19224500   -2.55863900   -1.60093700
 H                 -5.20952400   -2.80539400    0.15346300
 H                 -6.62121100   -2.09493900   -0.65897100
 C                 -5.36511300    0.16761800   -1.63488800
 H                 -6.44240400    0.36153900   -1.57941800
 H                 -4.83844800    1.12538200   -1.63120600
 H                 -5.16172100   -0.32593900   -2.59180500

94
1a-IMB1   SCF Done:  E(RM06) =  -2071.03969057
 C                 -0.61998300   -1.29562400   -1.20150000
 C                 -1.47859800   -0.53408100   -0.68305400
 C                 -5.33864300   -0.32858500   -0.74544500
 C                 -6.04434500   -0.88497400    0.33228800
 C                 -5.92906700    0.73125700   -1.45087900
 C                 -7.30207700   -0.39821300    0.69578400
 H                 -5.60558400   -1.71288800    0.88545800
 C                 -7.18644700    1.22165500   -1.09114500
 H                 -5.40055400    1.16996100   -2.29499600
 C                 -7.87762800    0.65828000   -0.01501200
 H                 -7.83437800   -0.84785100    1.53044500
 H                 -7.62859900    2.03980000   -1.65450400
 H                 -8.85804400    1.03591600    0.26387600
 C                 -3.96010000   -0.83286900   -1.11149100
 H                 -3.79825200   -0.73970400   -2.19142500
 O                 -1.54819200   -3.16607400   -2.38121800
 C                 -0.28723000   -2.48321500   -2.03798100
 C                  0.40864800   -3.59473700   -1.22957400
 H                  1.01279600   -4.24637300   -1.86959600
 H                  1.00362000   -3.21728000   -0.39989500
 O                 -0.69592200   -4.36415700   -0.70719100
 C                 -1.78526200   -4.14068700   -1.47698200
 O                 -2.82484500   -4.73974000   -1.37106700
 C                  0.42358200   -2.11677400   -3.33357100
 H                 -0.18443000   -1.41518600   -3.91355300
 H                  1.37869900   -1.63615000   -3.10297100
 H                  0.60512100   -3.01375500   -3.93447300
 C                 -2.84159200   -0.04724400   -0.37419700
 H                 -2.92191600    1.01806600   -0.62630500
 H                 -3.01046400   -0.10865900    0.70913000
 H                 -3.86832800   -1.89584000   -0.86328000
 C                  4.65300500   -0.67407000   -1.23142600
 C                  4.44543300   -1.83964500   -0.19858400
 O                  3.14050700   -1.52165400    0.37206300
 O                  3.28189300   -0.27517500   -1.53185600
 B                  2.44483400   -0.66756000   -0.48548900
 C                  4.32849000   -3.22425700   -0.85044000
 H                  5.29101000   -3.57121300   -1.24308400
 H                  3.98909400   -3.94614100   -0.09943300
 H                  3.60330000   -3.22314900   -1.67031500
 C                  5.46739800   -1.89568500    0.93689100
 H                  6.47758100   -2.07881300    0.55119500
 H                  5.48161700   -0.97030600    1.51869900
 H                  5.21579000   -2.71683700    1.61778600
 C                  5.35175700    0.55598000   -0.63444100
 H                  5.28877100    1.38370900   -1.34945500
 H                  4.86944200    0.87634400    0.29482300
 H                  6.41117700    0.36500900   -0.42887500
 C                  5.34263600   -1.07300000   -2.53551300
 H                  6.36272400   -1.42933700   -2.34829000
 H                  4.79450000   -1.85700400   -3.06461000
 H                  5.40890200   -0.20314000   -3.19898300
 C                  0.47361900    1.60311800    1.03253000
 C                  0.66103700    3.73328200    1.78948700
 C                  0.56143900    2.92340100    2.87495400
 N                  0.44553600    1.62502800    2.39322100
 H                  0.76364500    4.80506500    1.72033800
 H                  0.56156400    3.15739400    3.92823900
 N                  0.60575500    2.90906500    0.67206900
 Cu                 0.50219200   -0.01061100   -0.17148400
 C                 -0.54203100    4.23619800   -1.09171500
 C                 -0.47250100    4.68539400   -2.55989400
 C                  0.84578000    5.41187400   -2.86560100
 C                  2.05805400    4.54841200   -2.48627300
 C                  1.99550800    4.09675500   -1.01817700
 C                  0.67345000    3.36803700   -0.72646300
 H                  0.89124000    5.68129500   -3.92850200
 H                 -0.56101600    3.80403500   -3.21188400
 H                 -1.32887600    5.33210300   -2.78821000
 H                 -0.56424000    5.12031800   -0.43893000
 H                 -1.46430700    3.67307300   -0.90260100
 H                  2.08993100    3.66127600   -3.13542100
 H                  2.99072300    5.09894100   -2.66169500
 H                  2.83591500    3.43319100   -0.78141100
 H                  2.07920600    4.97501900   -0.36277000
 H                  0.87959100    6.35416000   -2.29879800
 C                  1.57108300    0.19262900    4.09111200
 C                  1.43040300   -1.08637800    4.93242500
 C                  0.15461100   -1.06538300    5.78736400
 C                 -1.09209500   -0.82279700    4.92362800
 C                 -0.95795500    0.45744200    4.08368700
 C                  0.31857000    0.41765200    3.22831700
 H                  0.05385400   -2.00897300    6.33859000
 H                  1.40386800   -1.95719500    4.26138700
 H                  2.31619700   -1.20739500    5.56835300
 H                  1.71464500    1.05525900    4.75704200
 H                  2.45282600    0.13287100    3.44180400
 H                 -1.24160300   -1.68071600    4.25181100
 H                 -1.98812300   -0.75778500    5.55339800
 H                 -1.83133500    0.58682500    3.43257700
 H                 -0.92082200    1.32984200    4.75108700
 H                  0.23513700   -0.26721500    6.54031900
 H                  0.64289200    2.44825600   -1.32056500
 H                  0.23748800   -0.40645300    2.51141100

94
1a-TSB1   SCF Done:  E(RM06) =  -2071.0274163 
 C                 -0.78825700   -1.08719000   -1.02696300
 C                 -1.49010900    0.00882800   -0.81589000
 C                 -5.15278600    0.94336900    0.04840700
 C                 -5.52753400    2.29204800    0.13910000
 C                 -6.13647100   -0.00028200   -0.28922100
 C                 -6.84553900    2.69041900   -0.09985000
 H                 -4.77888600    3.03631100    0.40407800
 C                 -7.45463400    0.39383800   -0.52870800
 H                 -5.86008900   -1.05017100   -0.36138400
 C                 -7.81459900    1.74156400   -0.43526700
 H                 -7.11540100    3.74088000   -0.02021500
 H                 -8.20258600   -0.35278800   -0.78511400
 H                 -8.84130100    2.04841200   -0.61873900
 C                 -3.71842000    0.51426000    0.27085200
 H                 -3.69963600   -0.46108500    0.77199100
 O                 -2.62785100   -2.54279600   -1.63736000
 C                 -1.15541800   -2.46205000   -1.57912900
 C                 -0.87940200   -3.62562700   -0.60046600
 H                 -0.73383400   -4.57623000   -1.12490500
 H                 -0.05585500   -3.44085800    0.08300900
 O                 -2.09839100   -3.72018300    0.16978000
 C                 -3.09979800   -3.15411200   -0.53490900
 O                 -4.26386400   -3.20719400   -0.22057500
 C                 -0.66562500   -2.69714900   -3.00369400
 H                 -1.09154200   -1.93557300   -3.66500800
 H                  0.42098700   -2.61178000   -3.05650500
 H                 -0.97040900   -3.68696400   -3.36033800
 C                 -2.92007900    0.40545900   -1.05383700
 H                 -3.44732500   -0.28773300   -1.72140200
 H                 -2.94367800    1.39410000   -1.53378200
 H                 -3.20901700    1.22653700    0.93202100
 C                  3.39293600   -1.91573700   -1.83226800
 C                  3.07066800   -2.98187900   -0.71277300
 O                  1.94472200   -2.36362700   -0.00083600
 O                  2.13069700   -1.18042200   -1.94826900
 B                  1.41437800   -1.35445200   -0.78036700
 C                  2.58367600   -4.32947800   -1.25689100
 H                  3.39473200   -4.87051500   -1.75620400
 H                  2.22978400   -4.94729500   -0.42464700
 H                  1.76091600   -4.21318800   -1.96821100
 C                  4.19203600   -3.21850100    0.29745700
 H                  5.07766300   -3.63673600   -0.19467400
 H                  4.48216300   -2.29835000    0.81057600
 H                  3.85815800   -3.93707000    1.05399200
 C                  4.46380000   -0.89632800   -1.42368300
 H                  4.50686900   -0.10453300   -2.17896700
 H                  4.23577400   -0.43309600   -0.45889300
 H                  5.45454500   -1.35917800   -1.36093100
 C                  3.73748200   -2.49653100   -3.20230800
 H                  4.66495100   -3.07876300   -3.15455500
 H                  2.94497700   -3.14152400   -3.58981700
 H                  3.88988900   -1.68117300   -3.91785600
 C                  1.40177300    1.52585700    0.94195800
 C                  2.60013900    3.36205500    1.50965500
 C                  2.38798400    2.64737800    2.64493800
 N                  1.65570600    1.52541600    2.27970100
 H                  3.12317200    4.29264500    1.35412900
 H                  2.69057400    2.84017300    3.66234200
 N                  1.99334500    2.66056700    0.47615000
 Cu                 0.33438600    0.24612900   -0.04391200
 C                  1.07464800    4.36284900   -1.08860400
 C                  0.99749700    4.78780600   -2.56397200
 C                  2.39449000    4.97961600   -3.17296300
 C                  3.25893600    3.72272300   -2.99297300
 C                  3.34258900    3.30010600   -1.51728500
 C                  1.93686900    3.09932400   -0.92993300
 H                  2.31090200    5.23070200   -4.23802200
 H                  0.45594200    4.01748600   -3.13194500
 H                  0.41166000    5.71136800   -2.65042100
 H                  1.51261000    5.17656900   -0.49340600
 H                  0.07135100    4.17154100   -0.68898700
 H                  2.82850100    2.89840400   -3.57998300
 H                  4.26957500    3.89325000   -3.38453900
 H                  3.92006600    2.37382100   -1.41153100
 H                  3.86876800    4.07774700   -0.94594200
 H                  2.88936700    5.83274200   -2.68538400
 C                  2.37183100   -0.24101300    3.87968400
 C                  1.87087400   -1.35216500    4.81610600
 C                  0.87329700   -0.81235200    5.85175300
 C                 -0.29561000   -0.08312200    5.17262800
 C                  0.19883900    1.03131400    4.23645200
 C                  1.19154300    0.47439700    3.20285000
 H                  0.49532200   -1.63275100    6.47493800
 H                  1.38440700   -2.13573400    4.21722300
 H                  2.72547000   -1.82444500    5.31647800
 H                  2.95594900    0.48843700    4.45810400
 H                  3.03724500   -0.65355400    3.11141200
 H                 -0.88672200   -0.80592100    4.59169900
 H                 -0.97150800    0.34204300    5.92489800
 H                 -0.64416900    1.50187200    3.71579400
 H                  0.69286800    1.81467300    4.82844300
 H                  1.39243600   -0.11614600    6.52722700
 H                  1.44762000    2.27382300   -1.45737900
 H                  0.66604200   -0.24214400    2.56221700

94
2a-IMB1   SCF Done:  E(RM06) =  -2071.10450372
 C                  1.39347000    1.82484100   -0.47931900
 C                  1.14061700    0.49404000   -0.69171200
 C                  3.74089500   -2.41107900   -0.91572700
 C                  3.27617600   -3.60134800   -1.49681900
 C                  5.11956600   -2.14875800   -0.95059800
 C                  4.15888000   -4.50248500   -2.09689300
 H                  2.21115700   -3.82614000   -1.47320600
 C                  6.00590500   -3.04787400   -1.54903900
 H                  5.49383600   -1.23226100   -0.49928800
 C                  5.52916300   -4.22827100   -2.12560000
 H                  3.77746200   -5.42077900   -2.53739900
 H                  7.07078200   -2.82727000   -1.56170100
 H                  6.21859600   -4.92964900   -2.58897900
 C                  2.78133800   -1.41860100   -0.29562300
 H                  3.30994100   -0.82335700    0.45687900
 O                  3.88181300    1.69384100   -0.70313900
 C                  2.70382300    2.57844100   -0.80700600
 C                  3.09302000    3.62304000    0.26948200
 H                  3.64974700    4.46483300   -0.15829800
 H                  2.25733300    3.99559400    0.85418500
 O                  3.97718400    2.90211300    1.15611500
 C                  4.47455100    1.83865500    0.49249100
 O                  5.34768500    1.12188200    0.92153500
 C                  2.70376100    3.16987200   -2.21413300
 H                  2.52611800    2.38824100   -2.95935100
 H                  1.89901500    3.90749400   -2.29360400
 H                  3.65665700    3.66401700   -2.43758900
 C                  2.14606300   -0.45831100   -1.33554000
 H                  2.95500500    0.03772600   -1.88148600
 H                  1.60687700   -1.08190400   -2.06367000
 H                  1.97302100   -1.95105900    0.22424800
 C                 -1.15741000    4.59278700    0.01499100
 C                 -1.78288600    3.43760200    0.88433400
 O                 -1.00638600    2.27950800    0.46138600
 O                  0.19762100    4.10702200   -0.20506800
 B                  0.19771100    2.72674600   -0.05497300
 C                 -1.54186400    3.60996100    2.38958400
 H                 -2.13683200    4.43179200    2.80215800
 H                 -1.83089800    2.68780000    2.90519100
 H                 -0.48626900    3.80193300    2.60904800
 C                 -3.26122800    3.15978600    0.62207300
 H                 -3.87178300    4.03552600    0.87077300
 H                 -3.44645900    2.89296600   -0.42160000
 H                 -3.59772300    2.32744300    1.25027000
 C                 -1.80601500    4.73555700   -1.36771000
 H                 -1.19594000    5.40811600   -1.98025000
 H                 -1.86757300    3.77136800   -1.88358000
 H                 -2.81420900    5.15790200   -1.29937300
 C                 -1.08205100    5.95521400    0.70014000
 H                 -2.08553300    6.32992200    0.93242900
 H                 -0.50338200    5.91484200    1.62672200
 H                 -0.60057500    6.67777000    0.03173500
 C                 -2.04831900   -1.53376000    0.34462400
 C                 -3.97752000   -2.72586500    0.28543000
 C                 -3.43798000   -2.88560500    1.52287500
 N                 -2.26115900   -2.15169600    1.54026800
 H                 -4.88464600   -3.12485700   -0.14121700
 H                 -3.78820800   -3.45030900    2.37307600
 N                 -3.11534100   -1.89932400   -0.41966900
 Cu                -0.51841100   -0.40478800   -0.15065400
 C                 -3.37355200   -2.66403000   -2.77387300
 C                 -3.54820900   -2.19224700   -4.22623000
 C                 -4.77735200   -1.28453300   -4.38244300
 C                 -4.71948900   -0.09661800   -3.41008500
 C                 -4.54850700   -0.56385400   -1.95587100
 C                 -3.31092300   -1.46446900   -1.81450900
 H                 -4.85144700   -0.92357800   -5.41608100
 H                 -2.64813400   -1.64266500   -4.53794700
 H                 -3.62860700   -3.06342600   -4.88811300
 H                 -4.21949800   -3.30774500   -2.49525000
 H                 -2.46135400   -3.26442000   -2.66864800
 H                 -3.87501200    0.55348600   -3.68151100
 H                 -5.62679000    0.51410500   -3.49624800
 H                 -4.45218000    0.29558700   -1.28108900
 H                 -5.44197500   -1.12220500   -1.64282200
 H                 -5.68795800   -1.86957700   -4.18570400
 C                 -2.02737900   -1.37847500    3.89443200
 C                 -1.05243400   -1.25216800    5.07595700
 C                 -0.44552700   -2.61086700    5.45606200
 C                  0.22468500   -3.27897900    4.24646000
 C                 -0.74674900   -3.41216600    3.06262200
 C                 -1.34365100   -2.04536700    2.69015200
 H                  0.28117700   -2.48573000    6.26874200
 H                 -0.24490700   -0.55663500    4.80508800
 H                 -1.57212200   -0.81038300    5.93530000
 H                 -2.89481600   -1.98078300    4.19951300
 H                 -2.40682700   -0.39254600    3.59848500
 H                  1.09271900   -2.67991200    3.93525600
 H                  0.60890700   -4.26962100    4.51938000
 H                 -0.23594500   -3.83688300    2.18944100
 H                 -1.55783300   -4.10350700    3.33084600
 H                 -1.23946900   -3.26848200    5.84039100
 H                 -2.41684300   -0.87485200   -2.04535400
 H                 -0.53630500   -1.39498000    2.33531700

136
3a-TSB1   SCF Done:  E(RM06) =  -2893.36709942
 C                  3.83653200    1.22576500   -0.67310900
 C                  4.99785100    0.60431300   -0.65962900
 C                  8.51169800    2.30121000   -0.48311300
 C                  9.57393000    1.49832000   -0.92778800
 C                  8.66537000    3.69437400   -0.53513300
 C                 10.75348300    2.06925000   -1.40988600
 H                  9.47410600    0.41534800   -0.89059200
 C                  9.84386700    4.27073200   -1.01628200
 H                  7.85434000    4.33302400   -0.19093700
 C                 10.89272200    3.45942800   -1.45600300
 H                 11.56569300    1.42897100   -1.74555500
 H                  9.94342400    5.35314000   -1.04404900
 H                 11.81142100    3.90561400   -1.82815500
 C                  7.22285200    1.67468700    0.00474900
 H                  6.70614400    2.36411800    0.68353300
 O                 -1.22921900    0.26643800   -1.52267400
 C                  2.69630600    1.87469300   -0.71645900
 C                  1.86391500    1.86632000   -1.98403300
 H                  1.85280800    2.86868800   -2.42638300
 H                  2.24718600    1.15110900   -2.71234800
 O                  0.47001100    1.59225500   -1.71419300
 C                  0.06024600    0.30741300   -1.83918800
 O                  0.76936100   -0.61053000   -2.20051100
 C                  2.19170100    2.72183800    0.43385300
 H                  2.89186200    2.71336400    1.27389600
 H                  2.04631700    3.76251100    0.11211900
 H                  1.22119700    2.35467300    0.78932000
 C                  6.26385700    1.30620500   -1.15319800
 H                  6.00229700    2.21422200   -1.70855200
 H                  6.79268100    0.64202300   -1.84852200
 H                  7.44621600    0.76570800    0.57584800
 C                 -2.75210100    1.00317300    2.21131200
 C                 -2.71442300    2.51591500    3.89920200
 C                 -2.27895900    1.33095100    4.40304500
 N                 -2.30674400    0.42001800    3.35803000
 H                 -2.83934000    3.47633500    4.37459400
 H                 -1.95538300    1.07077500    5.39875700
 N                 -2.99804300    2.29682500    2.56057000
 Cu                -3.07308300    0.22144000    0.41231800
 C                 -4.90317800    3.81061500    2.03543600
 C                 -5.42841600    4.85142400    1.03343100
 C                 -4.44643500    6.02030800    0.86387900
 C                 -3.04739200    5.52146500    0.47260200
 C                 -2.51540400    4.48405100    1.47434500
 C                 -3.50554300    3.31849000    1.62546400
 H                 -4.82217300    6.72185900    0.10825900
 H                 -5.58601400    4.36565900    0.05944700
 H                 -6.40813400    5.21830900    1.36399100
 H                 -4.85291400    4.25921600    3.03752100
 H                 -5.58703700    2.95482800    2.09822200
 H                 -3.08956400    5.06668400   -0.52763300
 H                 -2.34543500    6.36199000    0.40632300
 H                 -1.54248100    4.09577200    1.14905200
 H                 -2.36422200    4.96339400    2.45192000
 H                 -4.38146000    6.57956700    1.80914900
 C                 -0.47685200   -1.15411000    3.96551600
 C                 -0.09003900   -2.63816700    4.06637800
 C                 -1.06906000   -3.41858400    4.95599500
 C                 -2.51654100   -3.25220400    4.47007000
 C                 -2.91214300   -1.77083600    4.36209800
 C                 -1.92415500   -1.00044300    3.46992800
 H                 -0.79733100   -4.48168700    4.97571600
 H                 -0.08292100   -3.07795800    3.05860700
 H                  0.93282100   -2.72472900    4.45345000
 H                 -0.37741100   -0.68777800    4.95566500
 H                  0.20027000   -0.62268000    3.28580900
 H                 -2.62507300   -3.72751400    3.48433600
 H                 -3.21013200   -3.76927600    5.14482700
 H                 -3.92611500   -1.67015400    3.95527500
 H                 -2.91971900   -1.31977300    5.36434300
 H                 -0.98926200   -3.05316700    5.99066100
 H                 -3.58440700    2.79680700    0.66585100
 H                 -1.98721700   -1.38720300    2.44786000
 C                 -6.28669900   -0.41898000   -2.16392700
 C                 -5.50168300    0.61411700   -3.05633600
 O                 -4.33794000    0.91650900   -2.23372300
 O                 -5.23452700   -0.97587100   -1.32456300
 B                 -4.15062300   -0.09900900   -1.30504300
 C                 -4.97509600    0.02202000   -4.37016700
 H                 -5.78895300   -0.21480900   -5.06484300
 H                 -4.32055500    0.75658200   -4.85260500
 H                 -4.38458600   -0.87898300   -4.18630500
 C                 -6.24459400    1.91944200   -3.34098700
 H                 -7.15804200    1.73468300   -3.91901600
 H                 -6.51717400    2.44490100   -2.42163400
 H                 -5.60436800    2.58486400   -3.93117400
 C                 -7.30415000    0.23413100   -1.21678400
 H                 -7.66821500   -0.52024400   -0.51042400
 H                 -6.84853200    1.04390500   -0.63737700
 H                 -8.16735100    0.63689000   -1.75835900
 C                 -6.95896200   -1.55832100   -2.92885900
 H                 -7.74308800   -1.17530000   -3.59299400
 H                 -6.24371900   -2.12457200   -3.53035500
 H                 -7.42914700   -2.25045500   -2.22081500
 C                 -2.15570800   -3.06194200   -2.43311000
 C                 -1.97537100   -3.22616300   -0.86543500
 O                 -1.54745400   -1.90476000   -0.45219800
 O                 -2.38066700   -1.63724300   -2.59625600
 B                 -1.97952000   -0.98141700   -1.42374900
 C                 -3.28189000   -3.56427900   -0.13152000
 H                 -3.61522800   -4.58335400   -0.35891300
 H                 -3.10823900   -3.50364200    0.94921400
 H                 -4.08139400   -2.86687000   -0.39185600
 C                 -0.88995600   -4.22186600   -0.45340000
 H                 -1.12935300   -5.23237800   -0.80508700
 H                  0.08979100   -3.93843600   -0.84586300
 H                 -0.81899900   -4.25730100    0.63990600
 C                 -0.89175300   -3.40227300   -3.23515400
 H                 -1.05526300   -3.12400800   -4.28268500
 H                 -0.03114500   -2.83759000   -2.86965900
 H                 -0.66628600   -4.47441800   -3.20243800
 C                 -3.35100500   -3.81809900   -3.01506600
 H                 -3.24421900   -4.89849200   -2.86062400
 H                 -4.29114500   -3.49026700   -2.56682400
 H                 -3.40720600   -3.64156100   -4.09541000
 C                  6.06502500   -2.85036500    0.45881600
 C                  4.49549700   -2.93913400    0.59744400
 O                  4.09676300   -1.53587900    0.51586200
 O                  6.23754500   -1.61659200   -0.30604100
 B                  5.09824400   -0.86512500   -0.13877400
 C                  3.81914200   -3.65618500   -0.57706200
 H                  4.00893900   -4.73459000   -0.55347900
 H                  2.73762500   -3.49593200   -0.51621200
 H                  4.16251900   -3.26401900   -1.54011300
 C                  3.99244900   -3.50859700    1.92105400
 H                  4.32329700   -4.54571300    2.04792700
 H                  4.34302600   -2.92427800    2.77573700
 H                  2.89708500   -3.50087900    1.93183000
 C                  6.78610100   -2.64266500    1.79605900
 H                  7.83488100   -2.39358900    1.60185400
 H                  6.34325900   -1.82124900    2.36925300
 H                  6.75968200   -3.54827800    2.41128500
 C                  6.71466500   -3.99403300   -0.31567300
 H                  6.55693900   -4.94912300    0.19813800
 H                  6.31850600   -4.07564400   -1.33098900
 H                  7.79481200   -3.82461400   -0.38624200

73 
4a-IMB1          SCF Done:  E(RM06) =  -1589.59369270
 C                  1.16198800   -1.51896700    0.97252200
 C                  1.63570400   -0.41796900    0.42852200
 C                  0.38071800    3.19740700    1.20247100
 C                  0.83435200    4.21137000    0.34485800
 C                 -0.83791700    3.38893600    1.87147200
 C                  0.09477600    5.38184700    0.16014500
 H                  1.77883600    4.08100200   -0.17964200
 C                 -1.58100700    4.55856500    1.69095000
 H                 -1.20414300    2.61587700    2.54381000
 C                 -1.11705000    5.55966700    0.83307100
 H                  0.46724600    6.15660900   -0.50568700
 H                 -2.51847700    4.69030900    2.22592000
 H                 -1.69188100    6.47173400    0.69418900
 C                  1.16877300    1.91548700    1.36829800
 H                  1.00625100    1.50255600    2.37143400
 O                 -2.03390700   -2.15245000    0.04238400
 C                  0.70153000   -2.63172500    1.49529300
 C                  0.04778800   -3.66365600    0.60416800
 H                  0.01049800   -3.34258900   -0.43699400
 H                  0.57666600   -4.61925500    0.66916800
 O                 -1.29404800   -4.01114200    1.06465600
 C                 -2.33363500   -3.20797200    0.82348400
 O                 -3.43113500   -3.43239000    1.28332700
 C                  0.81946400   -2.96599200    2.96824700
 H                  1.34262500   -2.17687600    3.51515800
 H                 -0.17157900   -3.09901900    3.41967800
 H                  1.36802200   -3.90751800    3.10747200
 C                  0.77845200    0.84313500    0.32213900
 H                 -0.28172200    0.59322200    0.43732500
 H                  0.90403500    1.27238600   -0.67990700
 H                  2.24071900    2.12496900    1.27400100
 C                  5.06373000    0.44438300   -0.92851400
 C                  5.14825100   -1.12859600   -0.81990000
 O                  3.98510100   -1.44716700    0.00573400
 O                  3.63285800    0.69024200   -0.75206700
 B                  3.10391100   -0.40103800   -0.10691200
 C                  4.94418700   -1.84402300   -2.16079600
 H                  5.80359500   -1.70536500   -2.82511100
 H                  4.82293800   -2.91704500   -1.97841800
 H                  4.04671000   -1.48512100   -2.67567900
 C                  6.39589800   -1.66516800   -0.12304500
 H                  7.29936500   -1.39540400   -0.68163100
 H                  6.48971900   -1.28280900    0.89649300
 H                  6.34693700   -2.75841500   -0.07092900
 C                  5.77769000    1.17596200    0.21437800
 H                  5.50956300    2.23735000    0.18154800
 H                  5.48176200    0.78231800    1.19256300
 H                  6.86614400    1.09677400    0.12407500
 C                  5.49101000    1.02767100   -2.27281600
 H                  6.54810300    0.81579900   -2.46936700
 H                  4.89683300    0.62835000   -3.09874000
 H                  5.36338600    2.11567400   -2.25924500
 C                 -4.07352600    0.69938500   -0.77723100
 C                 -4.91540500   -0.49416900   -1.39085700
 O                 -3.96358100   -1.61144900   -1.33248000
 O                 -3.11508800   -0.00658500    0.08405000
 B                 -3.05256100   -1.28423700   -0.37871800
 C                 -6.11585000   -0.90087800   -0.53146900
 H                 -6.90464900   -0.14251300   -0.56641100
 H                 -6.52708100   -1.84063000   -0.91432600
 H                 -5.83033300   -1.05901900    0.51336900
 C                 -5.34125500   -0.30495500   -2.84306300
 H                 -6.01140300    0.55648800   -2.93894400
 H                 -4.48412600   -0.15461700   -3.50424600
 H                 -5.88334900   -1.19306900   -3.18543600
 C                 -3.24435600    1.46183100   -1.81469000
 H                 -2.55572500    2.13654700   -1.29592900
 H                 -2.65121900    0.78232800   -2.43584700
 H                 -3.88334000    2.06215400   -2.47040200
 C                 -4.86619300    1.67261500    0.08850500
 H                 -5.63080300    2.18296700   -0.50764200
 H                 -5.35559800    1.16886400    0.92576700
 H                 -4.19158100    2.43373400    0.49504000

133
4-TSB1   SCF Done:  E(RM06) =  -2704.80672528
 C                 -2.90472300    0.30510900   -0.41316200
 C                 -4.19312000    0.12419800   -0.19371900
 C                 -6.95649700    2.87398500   -0.45035500
 C                 -8.19187900    2.56110000    0.13808000
 C                 -6.60750000    4.22647000   -0.58132400
 C                 -9.05280800    3.56732900    0.58155100
 H                 -8.48083200    1.51739800    0.24479100
 C                 -7.46517300    5.23703900   -0.13957700
 H                 -5.65569900    4.48910900   -1.03880400
 C                 -8.69196300    4.91064900    0.44415000
 H                -10.00706400    3.30264700    1.03070600
 H                 -7.17647200    6.27903600   -0.25473800
 H                 -9.36202400    5.69540200    0.78596500
 C                 -6.01308200    1.77723900   -0.89547700
 H                 -5.38861800    2.13417400   -1.72385200
 O                  0.37284800   -0.60079000    0.17844500
 C                 -1.62304700    0.49186600   -0.61968000
 C                 -0.62448200    0.35066600    0.51844000
 H                 -0.16760300    1.33668000    0.70971700
 H                 -1.13960400    0.04400500    1.43532300
 C                 -1.07261400    0.88049600   -1.97601000
 H                 -1.86794700    1.01315000   -2.71562400
 H                 -0.50475700    1.81905600   -1.90474000
 H                 -0.38138500    0.11193800   -2.34190200
 C                 -5.08786800    1.28454100    0.24403500
 H                 -4.47597500    2.12195600    0.59924600
 H                 -5.71331400    0.96147000    1.08619200
 H                 -6.58936200    0.92315800   -1.26971400
 C                  3.47712800    0.79716100   -1.78330700
 C                  4.49974600    2.05181700   -3.36718500
 C                  4.76718600    0.74835400   -3.64430900
 N                  4.13500000   -0.00362000   -2.66639200
 H                  4.80061400    2.95335300   -3.87778100
 H                  5.34502700    0.30375300   -4.43964100
 N                  3.71099700    2.06353100   -2.22582800
 Cu                 2.42668700    0.16657300   -0.27186900
 C                  4.29896100    4.21955700   -1.12680300
 C                  3.72142300    5.46813600   -0.44010100
 C                  2.71438800    6.19644600   -1.34298300
 C                  1.60204700    5.24817600   -1.81362900
 C                  2.17641500    4.00210600   -2.50620400
 C                  3.17363600    3.27854500   -1.58583900
 H                  2.28118700    7.05296400   -0.81116300
 H                  3.22146300    5.17004000    0.49291100
 H                  4.53956500    6.14163000   -0.15628100
 H                  4.89419000    4.52694500   -1.99775300
 H                  4.97354800    3.68153700   -0.44933700
 H                  1.00060600    4.93493600   -0.94778700
 H                  0.91991500    5.76711600   -2.49830100
 H                  1.37283400    3.31134100   -2.78977900
 H                  2.68805500    4.30023200   -3.43196700
 H                  3.24061700    6.60178200   -2.21984200
 C                  3.45294700   -2.11087400   -3.79991300
 C                  3.45403200   -3.64397500   -3.68702600
 C                  4.87462100   -4.19746700   -3.50063900
 C                  5.57199000   -3.54802400   -2.29612100
 C                  5.57778300   -2.01466800   -2.40442200
 C                  4.14950600   -1.47656600   -2.58542700
 H                  4.84153200   -5.28715500   -3.37516300
 H                  2.83238500   -3.94132100   -2.83033900
 H                  2.98732500   -4.07804400   -4.58001700
 H                  3.97535300   -1.80932800   -4.71883400
 H                  2.42653100   -1.72990800   -3.87075700
 H                  5.05261300   -3.84207000   -1.37260200
 H                  6.60272300   -3.91312600   -2.20657900
 H                  6.02611000   -1.56577100   -1.50928200
 H                  6.19432000   -1.71214900   -3.26266200
 H                  5.46302400   -4.00192300   -4.40958300
 H                  2.63631200    2.91332700   -0.70419200
 H                  3.56780400   -1.70975300   -1.68722200
 C                  0.52778200   -2.90576700    2.55457500
 C                  1.76021900   -3.37680500    1.68473300
 O                  1.92125500   -2.30483500    0.74984900
 O                  0.62401400   -1.47068100    2.51035700
 B                  1.28197400   -1.10132000    1.26565700
 C                  3.05701800   -3.51455800    2.50261700
 H                  3.02147800   -4.36397200    3.19564200
 H                  3.89227700   -3.67961000    1.81098100
 H                  3.26785400   -2.60181800    3.06490700
 C                  1.52683800   -4.67551000    0.90409000
 H                  1.34008900   -5.52161400    1.57746100
 H                  0.68318900   -4.58753500    0.21429300
 H                  2.41935900   -4.91302500    0.31221600
 C                 -0.82558100   -3.31087300    1.94150500
 H                 -1.62887300   -2.80880600    2.49301600
 H                 -0.89350800   -3.00146200    0.89479600
 H                 -0.99847400   -4.39226600    2.00397000
 C                  0.56850500   -3.34771100    4.01970800
 H                  0.55118700   -4.44107600    4.10874300
 H                  1.46077400   -2.97278000    4.52877600
 H                 -0.30874000   -2.95587700    4.54838400
 C                  2.65552400    1.78949100    3.68063600
 C                  3.98646700    0.95903800    3.54051000
 O                  3.57962900   -0.14381100    2.68084100
 O                  1.93530700    1.42748300    2.46474000
 B                  2.41233800    0.20084600    2.01406800
 C                  5.10523900    1.70872800    2.80415900
 H                  5.51172500    2.52671000    3.40912600
 H                  5.91988600    1.00950600    2.58574400
 H                  4.75157600    2.12068700    1.85329600
 C                  4.52816400    0.37988500    4.84685300
 H                  4.80232000    1.17867400    5.54615900
 H                  3.80021400   -0.27363900    5.33441500
 H                  5.42848300   -0.21073400    4.64279400
 C                  1.77619200    1.34363500    4.85647800
 H                  0.80657800    1.84883200    4.78825300
 H                  1.59333500    0.26533000    4.82762400
 H                  2.22718000    1.60133000    5.82105600
 C                  2.83500200    3.30567000    3.71177000
 H                  3.41027400    3.61400800    4.59276000
 H                  3.34600100    3.67561300    2.81878600
 H                  1.85447500    3.79198600    3.76605700
 C                 -5.02302400   -3.53914000   -0.74257200
 C                 -6.45270000   -2.88187100   -0.61583300
 O                 -6.13797500   -1.55384600   -0.09524000
 O                 -4.15826900   -2.37563800   -0.91423500
 B                 -4.82390700   -1.28688900   -0.40608300
 C                 -7.15103100   -2.67022000   -1.96493400
 H                 -7.47502000   -3.61974900   -2.40407800
 H                 -8.03756300   -2.04493300   -1.81382400
 H                 -6.49727400   -2.16211200   -2.68168700
 C                 -7.40125900   -3.57185300    0.36114500
 H                 -7.62110800   -4.59425600    0.03329200
 H                 -6.98707700   -3.61199300    1.37174400
 H                 -8.34821300   -3.02247600    0.40539400
 C                 -4.56069500   -4.24676000    0.53694300
 H                 -3.50031600   -4.50144500    0.43928500
 H                 -4.67202900   -3.60312400    1.41589000
 H                 -5.12005300   -5.17224800    0.71099000
 C                 -4.83602600   -4.45988400   -1.94591300
 H                 -5.51372300   -5.31927400   -1.88797300
 H                 -5.01467100   -3.93878900   -2.89003900
 H                 -3.80914300   -4.84134500   -1.96045900

133
5-IMB1   SCF Done:  E(RM06) =  -2704.83673666
 C                  0.15491800    0.66112200   -1.41886300
 C                  1.40809500    1.14196900   -1.06418600
 C                  4.28252600    0.10405800   -3.50373300
 C                  4.19700800   -1.13520400   -4.15696900
 C                  5.55677500    0.64827400   -3.27833000
 C                  5.34692000   -1.81073300   -4.57280100
 H                  3.21771000   -1.57104000   -4.34518100
 C                  6.70985600   -0.02340700   -3.69198400
 H                  5.64358600    1.61069100   -2.77794600
 C                  6.60893300   -1.25671500   -4.34150900
 H                  5.25645900   -2.76747800   -5.08155600
 H                  7.68659600    0.41924700   -3.51165900
 H                  7.50475900   -1.77924700   -4.66729400
 C                  3.03800400    0.81298200   -3.01540500
 H                  2.19422100    0.58221800   -3.67681800
 C                 -0.89915300    0.84846400   -2.21413700
 C                 -2.22546600    0.15799100   -2.03867900
 H                 -2.56231400   -0.27614600   -2.99002900
 H                 -2.15921600   -0.63118400   -1.29007000
 O                 -3.20012700    1.14011800   -1.61043900
 C                  2.65689500    0.41307200   -1.56514600
 H                  2.50337200   -0.67455500   -1.54085500
 H                  3.50754400    0.63393600   -0.91146200
 H                  3.19061700    1.89886100   -3.04966800
 C                  1.10233100    4.54167700    0.59002400
 C                  2.63049900    4.46864800    0.20083500
 O                  2.81115700    3.05378100   -0.08678600
 O                  0.54100200    3.40798100   -0.12934900
 B                  1.56925600    2.52628600   -0.40276600
 C                  2.96668000    5.22981200   -1.08878200
 H                  2.91535900    6.31438300   -0.94458400
 H                  3.98638800    4.97521500   -1.39771300
 H                  2.28888200    4.95712400   -1.90465500
 C                  3.60327000    4.86848600    1.30824800
 H                  3.46051400    5.91693800    1.59430800
 H                  3.48413900    4.24586900    2.19882800
 H                  4.63337700    4.75511600    0.95204800
 C                  0.84537600    4.30008600    2.08209800
 H                 -0.23168800    4.18485000    2.24177200
 H                  1.34105900    3.38749100    2.42847200
 H                  1.19305500    5.13915500    2.69447400
 C                  0.37831900    5.80786800    0.13616700
 H                  0.81124100    6.69686100    0.60940600
 H                  0.42221000    5.93451700   -0.94856200
 H                 -0.67680700    5.75234500    0.42645800
 C                 -0.72624600   -4.41829000   -0.15759900
 C                 -2.16277400   -3.79035800   -0.08822700
 O                 -1.88121400   -2.42880000    0.36534800
 O                  0.11096500   -3.24392200   -0.38753400
 B                 -0.56316200   -2.10556900    0.05166900
 C                 -2.84376000   -3.67374900   -1.45886600
 H                 -3.17280700   -4.65048400   -1.83155100
 H                 -3.72268100   -3.02675800   -1.37123300
 H                 -2.17540400   -3.22757700   -2.20214400
 C                 -3.11619500   -4.44674200    0.90814800
 H                 -3.31380100   -5.48988900    0.63329700
 H                 -2.72056600   -4.42686000    1.92707300
 H                 -4.07388600   -3.91391500    0.90855900
 C                 -0.26626900   -5.04283000    1.16732000
 H                  0.79977800   -5.28548800    1.09675800
 H                 -0.39949900   -4.34931200    2.00406300
 H                 -0.80865500   -5.96814000    1.39295200
 C                 -0.49952300   -5.40824100   -1.29888400
 H                 -1.15001500   -6.28500200   -1.19434200
 H                 -0.68350200   -4.95436900   -2.27602600
 H                  0.53878600   -5.75868300   -1.28167200
 C                 -6.76309500    1.25523700   -1.58334200
 C                 -6.49355100   -0.29745400   -1.70004900
 O                 -5.07875600   -0.33891800   -2.05395100
 O                 -5.45815000    1.76905100   -1.19306000
 B                 -4.52484900    0.84934900   -1.62197700
 C                 -6.64319200   -1.03660900   -0.36493300
 H                 -7.69108900   -1.09528900   -0.05194700
 H                 -6.26442900   -2.05822900   -0.47556200
 H                 -6.07071700   -0.54812600    0.43089200
 C                 -7.28684900   -1.01394300   -2.78952100
 H                 -8.36299100   -0.95228900   -2.59113000
 H                 -7.09061400   -0.59369300   -3.77929700
 H                 -7.00960100   -2.07379000   -2.81134300
 C                 -7.11836500    1.90882000   -2.92515100
 H                 -7.08905400    2.99755500   -2.80986500
 H                 -6.40361900    1.63322900   -3.70815000
 H                 -8.12274800    1.62744300   -3.25940700
 C                 -7.78157500    1.65702800   -0.51950700
 H                 -8.76699500    1.23237200   -0.74289900
 H                 -7.47823500    1.32805300    0.47767600
 H                 -7.88222800    2.74794800   -0.49938200
 C                 -0.84950500    1.84729400   -3.35547700
 H                  0.12015400    2.34805500   -3.41716300
 H                 -1.04699800    1.35306100   -4.31809500
 H                 -1.62577000    2.61287100   -3.22632700
 C                  1.22873500   -0.41280600    2.21451800
 C                  2.39217200   -1.01709100    4.06892900
 C                  1.18756500   -0.54643100    4.48178200
 N                  0.49138800   -0.17729300    3.33847600
 H                  3.22965000   -1.39437800    4.63501300
 H                  0.78056200   -0.43950000    5.47521500
 N                  2.40005600   -0.92806800    2.68252600
 Cu                 0.47566500   -0.33341100    0.32241100
 C                  4.77890100   -0.50396900    2.09004400
 C                  5.93929200   -0.94264500    1.18193400
 C                  6.22929200   -2.44472300    1.31918600
 C                  4.96714300   -3.28092400    1.06110300
 C                  3.80892200   -2.85269000    1.97621600
 C                  3.52189200   -1.34939700    1.82521500
 H                  7.02668600   -2.73991400    0.62537200
 H                  5.68720900   -0.71652200    0.13609300
 H                  6.83482700   -0.35577500    1.42203100
 H                  5.07624700   -0.61721100    3.14223100
 H                  4.54405900    0.55601100    1.93310300
 H                  4.66099100   -3.16281600    0.01161700
 H                  5.17729300   -4.34769500    1.20875800
 H                  2.89999800   -3.42001700    1.74288700
 H                  4.06959700   -3.07171000    3.02124500
 H                  6.60027700   -2.65229900    2.33407900
 C                 -1.89599900   -0.78773400    3.67191500
 C                 -3.33966300   -0.26214300    3.62336000
 C                 -3.52950900    0.97052700    4.51956800
 C                 -2.51411200    2.07018100    4.17519000
 C                 -1.07055500    1.54589300    4.24065100
 C                 -0.89532200    0.32672000    3.32179900
 H                 -4.55212900    1.35658900    4.42028400
 H                 -3.58856800    0.00247500    2.58547700
 H                 -4.03186700   -1.06096300    3.91817000
 H                 -1.67391900   -1.16706400    4.67981600
 H                 -1.76947300   -1.61668100    2.96760800
 H                 -2.71642800    2.44690400    3.16211200
 H                 -2.62676400    2.92270300    4.85679200
 H                 -0.36038200    2.32957800    3.95398600
 H                 -0.83843500    1.26077300    5.27635300
 H                 -3.40348900    0.67789400    5.57284600
 H                  3.18023700   -1.16203600    0.80361000
 H                 -1.06751400    0.63726900    2.28542700

133
5a-TSB1   SCF Done:  E(RM06) =  -2704.83238360
 C                 -0.13806100    0.23332800   -1.25989200
 C                 -1.19625200   -0.70327600   -1.31226800
 C                 -4.60896700    0.36182300   -2.90673700
 C                 -5.00040500    1.70684600   -2.99002200
 C                 -5.61516900   -0.61635600   -2.84505800
 C                 -6.35079300    2.06562300   -3.01214600
 H                 -4.23616400    2.47950000   -3.04281400
 C                 -6.96629200   -0.26354600   -2.86587100
 H                 -5.33266500   -1.66565000   -2.78535500
 C                 -7.34008900    1.08091800   -2.94959000
 H                 -6.62962100    3.11445000   -3.08241200
 H                 -7.72769900   -1.03882300   -2.82185600
 H                 -8.39127000    1.35735100   -2.96971700
 C                 -3.14868300   -0.02788900   -2.83822100
 H                 -2.53348500    0.74654300   -3.31297500
 O                  3.17909000    0.16355200   -0.94477900
 C                  0.99869000    0.43296200   -1.96577600
 C                  2.21742800    1.13849600   -1.43934600
 H                  2.69692500    1.72633700   -2.23116700
 H                  1.96803800    1.79792600   -0.61007000
 C                 -2.64872000   -0.24238800   -1.38133300
 H                 -2.78349200    0.70074500   -0.83872600
 H                 -3.30307500   -0.98855500   -0.91424300
 H                 -2.98766200   -0.95789900   -3.39788700
 C                  0.14906400   -4.23819100   -1.28724400
 C                 -1.35315600   -4.43855300   -1.72186600
 O                 -1.93776400   -3.15009000   -1.41050700
 O                  0.33661400   -2.81328900   -1.47205700
 B                 -0.91200000   -2.20200500   -1.39440900
 C                 -1.52144900   -4.65700300   -3.23269200
 H                 -1.16379600   -5.64415900   -3.54573300
 H                 -2.58468200   -4.58365500   -3.48680900
 H                 -0.98437700   -3.89528900   -3.80780400
 C                 -2.11328000   -5.51944000   -0.95443100
 H                 -1.66326600   -6.50622300   -1.11489300
 H                 -2.13199000   -5.31674200    0.11979000
 H                 -3.15020800   -5.56272100   -1.30696500
 C                  0.39345500   -4.54105500    0.19834900
 H                  1.40153700   -4.20624900    0.46653100
 H                 -0.32044800   -4.00960900    0.83700200
 H                  0.32221000   -5.61281800    0.41459100
 C                  1.17611000   -4.98030700   -2.14120200
 H                  1.02792500   -6.06496300   -2.08042900
 H                  1.12289300   -4.68036800   -3.19109400
 H                  2.18642400   -4.75846700   -1.77909800
 C                 -1.58723300    4.21570700   -0.09216600
 C                 -0.04028800    4.45976500   -0.21451300
 O                  0.50558800    3.17820400    0.23872600
 O                 -1.68390100    2.76548500   -0.25334400
 B                 -0.46029700    2.19953300    0.07215200
 C                  0.43644500    4.66484800   -1.65780300
 H                  0.11138000    5.63276600   -2.05512100
 H                  1.53124800    4.64019500   -1.68090800
 H                  0.06597600    3.87625400   -2.32050000
 C                  0.51905500    5.56278800    0.68059000
 H                  0.08938100    6.53599400    0.41526900
 H                  0.31841100    5.37149900    1.73794000
 H                  1.60493800    5.62920300    0.54951600
 C                 -2.15283100    4.54774700    1.29497800
 H                 -3.17994500    4.17254300    1.36017800
 H                 -1.56849900    4.07268200    2.08992800
 H                 -2.17350900    5.62807700    1.47627700
 C                 -2.43760600    4.88008100   -1.17259400
 H                 -2.34789700    5.97178600   -1.12310600
 H                 -2.14925500    4.55417300   -2.17528200
 H                 -3.49212600    4.62377300   -1.02179400
 C                  6.71456100   -0.24803900   -1.16029400
 C                  6.53341900    1.24721900   -1.63820600
 O                  5.09977200    1.31941000   -1.89099600
 O                  5.41941000   -0.54243200   -0.56453500
 B                  4.50944600    0.32424900   -1.13734700
 C                  6.84305900    2.27474600   -0.54234800
 H                  7.91675000    2.33379700   -0.33475400
 H                  6.50460800    3.26240900   -0.87343600
 H                  6.32259300    2.03491700    0.39113900
 C                  7.27216800    1.61157800   -2.92324600
 H                  8.35533600    1.50737500   -2.79247100
 H                  6.96087500    0.98473200   -3.76282100
 H                  7.06434700    2.65504900   -3.18526700
 C                  6.90858100   -1.23373800   -2.31986600
 H                  6.82319500   -2.25601100   -1.93619100
 H                  6.14487800   -1.09931700   -3.09342300
 H                  7.89449900   -1.12432800   -2.78414200
 C                  7.79546800   -0.46299900   -0.10379900
 H                  8.78229400   -0.18745200   -0.49307400
 H                  7.60191300    0.12109400    0.79976800
 H                  7.82927800   -1.52116400    0.17861100
 C                  1.16509500   -0.17288600   -3.34436100
 H                  0.21263300   -0.52938100   -3.74649600
 H                  1.59269100    0.55838300   -4.04635800
 H                  1.85242100   -1.02971300   -3.31675500
 C                 -0.68107600   -0.41316200    2.55310600
 C                 -1.55793200   -0.98195800    4.56417400
 C                 -0.20661300   -1.07626200    4.66845400
 N                  0.31324100   -0.72627700    3.43064200
 H                 -2.33277000   -1.16775500    5.29157800
 H                  0.41466300   -1.35996600    5.50379000
 N                 -1.83014000   -0.57499100    3.26540000
 Cu                -0.41196900    0.21754100    0.69780200
 C                 -4.00030100   -1.64630700    2.68460100
 C                 -5.39790000   -1.39575400    2.09492800
 C                 -6.13954500   -0.28020000    2.84636800
 C                 -5.30870500    1.01104600    2.88731700
 C                 -3.91402500    0.76654500    3.48555500
 C                 -3.17998300   -0.34614800    2.71913700
 H                 -7.11121100   -0.08881000    2.37361200
 H                 -5.29873100   -1.11569900    1.03647700
 H                 -5.97852200   -2.32640100    2.11992500
 H                 -4.09845500   -2.04030600    3.70605500
 H                 -3.46268100   -2.39986900    2.09611300
 H                 -5.19958400    1.40530200    1.86673300
 H                 -5.82793100    1.78292400    3.46912600
 H                 -3.31420400    1.68458500    3.45832100
 H                 -4.01620200    0.47689200    4.54087000
 H                 -6.34801600   -0.61032300    3.87509300
 C                  2.46182600    0.43335200    3.90617100
 C                  3.95211500    0.50147800    3.53628300
 C                  4.64208400   -0.85855900    3.71849600
 C                  3.92122700   -1.95792400    2.92402600
 C                  2.42851300   -2.03299900    3.28487900
 C                  1.74980500   -0.66607100    3.10084000
 H                  5.69129800   -0.79417500    3.40302100
 H                  4.04863400    0.81823100    2.48782300
 H                  4.44724600    1.26863900    4.14483600
 H                  2.35961900    0.22057800    4.97979800
 H                  1.97211000    1.39702500    3.71876000
 H                  4.02847000   -1.75436200    1.84975900
 H                  4.39057200   -2.93267300    3.10782800
 H                  1.91762700   -2.77935700    2.66447000
 H                  2.32262900   -2.35346800    4.33098800
 H                  4.64823500   -1.12284600    4.78669000
 H                 -3.01140900   -0.01091200    1.69151200
 H                  1.78044000   -0.39799500    2.03947300

133
6a-IMB1   SCF Done:  E(RM06) =  -2704.89674676
 C                  0.23109000   -1.32803300    0.55621800
 C                 -1.11830900   -0.84442400    1.01159200
 C                 -3.54775800   -3.95270900    1.02268300
 C                 -3.40159000   -5.04852600    0.15788500
 C                 -4.83637600   -3.65883200    1.50051300
 C                 -4.50171800   -5.82352600   -0.22043200
 H                 -2.41142200   -5.30085000   -0.21596800
 C                 -5.93891700   -4.42954600    1.12661300
 H                 -4.97048000   -2.81862500    2.17906700
 C                 -5.77621200   -5.51634800    0.26190100
 H                 -4.36143600   -6.67045600   -0.88818500
 H                 -6.92532900   -4.18506400    1.51404000
 H                 -6.63299200   -6.11953300   -0.02795000
 C                 -2.37023000   -3.08354200    1.40238900
 H                 -1.43615400   -3.64502300    1.27331700
 C                  1.35331800   -1.45836200    1.33613300
 C                  2.70785000   -1.76326900    0.75271900
 H                  3.17029300   -2.61786300    1.26564500
 H                  2.66785700   -1.99373800   -0.31243200
 O                  3.57945600   -0.60827200    0.93945700
 C                 -2.28368800   -1.76514700    0.58180700
 H                 -2.20916700   -2.03404900   -0.48255300
 H                 -3.24186300   -1.24395200    0.69422100
 H                 -2.44021500   -2.81092400    2.46234100
 C                  1.38709000   -1.30356300    2.83720600
 H                  0.42804200   -1.58338300    3.28542900
 H                  2.16735100   -1.95207500    3.26048600
 H                  1.59949400   -0.28076700    3.16940300
 C                 -1.25294800    2.57103600   -1.10541400
 C                 -1.94434900    4.34147200   -2.34126200
 C                 -0.62377100    4.52174500   -2.07316400
 N                 -0.21855800    3.43131200   -1.31839900
 H                 -2.63721200    4.95321700   -2.89792400
 H                  0.04574800    5.32083000   -2.35123800
 N                 -2.31105800    3.14541300   -1.74231000
 Cu                -1.20417700    0.88398500   -0.10068800
 C                 -4.69296700    3.46716400   -1.09392200
 C                 -6.09042200    2.82740200   -1.12362200
 C                 -6.52152900    2.47502200   -2.55511000
 C                 -5.48149200    1.58077700   -3.24610400
 C                 -4.08257000    2.21702900   -3.22221500
 C                 -3.66289600    2.55819000   -1.78342300
 H                 -7.49911200    1.97662000   -2.54268900
 H                 -6.08198500    1.91372300   -0.51156600
 H                 -6.81593600    3.50813400   -0.66123500
 H                 -4.72433400    4.43778300   -1.60861400
 H                 -4.37712000    3.65913700   -0.06094100
 H                 -5.44314100    0.60738700   -2.73569000
 H                 -5.77656000    1.37992000   -4.28348300
 H                 -3.34248300    1.54032400   -3.66686600
 H                 -4.08679700    3.13503800   -3.82664500
 H                 -6.64673400    3.40140400   -3.13538900
 C                  2.17195900    3.09682400   -1.93623900
 C                  3.57969400    2.84373000   -1.37280500
 C                  3.98940900    3.92720200   -0.36377800
 C                  2.95104900    4.06238800    0.75923300
 C                  1.54175100    4.31838900    0.20143800
 C                  1.14636800    3.21997300   -0.79852200
 H                  4.97281400    3.69006900    0.06065100
 H                  3.60171700    1.86352300   -0.87698200
 H                  4.30151700    2.79703700   -2.19823800
 H                  2.17536100    4.02325100   -2.52813500
 H                  1.87338200    2.28326600   -2.60881800
 H                  2.94035200    3.13811600    1.35399400
 H                  3.22891500    4.87462100    1.44263500
 H                  0.80593100    4.35368400    1.01435100
 H                  1.51604400    5.29546900   -0.30170300
 H                  4.09151200    4.89126600   -0.88462800
 H                 -3.57568100    1.62782800   -1.21135500
 H                  1.09467500    2.26343300   -0.26772800
 C                  0.54080500   -3.17259200   -2.78762300
 C                  0.17495600   -1.70870800   -3.25644300
 O                 -0.22310400   -1.07027900   -2.00771300
 O                  0.84941400   -2.98484500   -1.37615200
 B                  0.30144300   -1.79067100   -0.95210800
 C                  1.37381400   -0.91671000   -3.79353000
 H                  1.71355600   -1.30496700   -4.75971900
 H                  1.07633400    0.12815800   -3.93344700
 H                  2.21742200   -0.93676300   -3.09590500
 C                 -0.98800400   -1.61630900   -4.24228400
 H                 -0.74752700   -2.13346200   -5.17824800
 H                 -1.90506900   -2.04724100   -3.83279600
 H                 -1.18431200   -0.56509200   -4.48160500
 C                 -0.63469800   -4.15518200   -2.85610400
 H                 -0.34758000   -5.08694300   -2.35683600
 H                 -1.52261800   -3.76177300   -2.35187100
 H                 -0.90071800   -4.39333500   -3.89152000
 C                  1.76254500   -3.78470600   -3.47128500
 H                  1.58626600   -3.91099400   -4.54567100
 H                  2.65751100   -3.17238600   -3.33532400
 H                  1.96256500   -4.77403100   -3.04526700
 C                 -1.39730700    1.60790400    3.91692900
 C                 -2.64371600    0.66431900    4.12463600
 O                 -2.70028300   -0.05629500    2.87529000
 O                 -0.59630300    0.86283300    2.97095300
 B                 -1.42331900   -0.03913600    2.28312000
 C                 -2.43678600   -0.37253200    5.23944700
 H                 -2.44284700    0.08726500    6.23399400
 H                 -3.24987000   -1.10583300    5.19868000
 H                 -1.49182500   -0.91128500    5.11325900
 C                 -3.97561900    1.38491600    4.33857200
 H                 -3.95585900    1.98952500    5.25306900
 H                 -4.22453000    2.03709300    3.49698500
 H                 -4.78048600    0.64799600    4.44221400
 C                 -1.76144000    2.95119900    3.26713300
 H                 -0.84008400    3.46969600    2.97907800
 H                 -2.36470200    2.80829000    2.36500400
 H                 -2.31517800    3.59987700    3.95528500
 C                 -0.55996700    1.86114400    5.17151300
 H                 -1.14975100    2.37106000    5.94258000
 H                 -0.16693400    0.93215000    5.59273000
 H                  0.29263600    2.50347400    4.92238900
 C                  6.90047500   -1.50976100   -0.08550300
 C                  7.10936100   -0.14474600    0.68232900
 O                  5.75075100    0.36821300    0.78203100
 O                  5.54787500   -1.88227600    0.30879300
 B                  4.90553700   -0.71924600    0.68531600
 C                  7.62372200   -0.33077000    2.11590000
 H                  8.67001000   -0.65408700    2.13204100
 H                  7.55280900    0.62484700    2.64622000
 H                  7.02561600   -1.06610500    2.66477800
 C                  7.96528800    0.88455500   -0.05157100
 H                  8.98357900    0.50855800   -0.20322800
 H                  7.54125800    1.14507700   -1.02479700
 H                  8.03110700    1.80160900    0.54460200
 C                  6.88883600   -1.35088000   -1.61116700
 H                  6.53802100   -2.28439400   -2.06413200
 H                  6.21393800   -0.54745800   -1.92563200
 H                  7.88856900   -1.13582600   -2.00337000
 C                  7.85273600   -2.63238200    0.31812400
 H                  8.89155800   -2.35844400    0.10121600
 H                  7.77072000   -2.87188400    1.38145600
 H                  7.61826000   -3.53879900   -0.25118300

133
5b-TSB1   SCF Done:  E(RM06) =  -2704.82141720
 C                 -0.78612100    0.56950700   -0.33700800
 C                 -2.00746600    1.00244900    0.09556600
 C                 -3.92459300    4.18431700   -1.18409200
 C                 -3.36814900    4.99734700   -2.18342500
 C                 -4.80400400    4.77644600   -0.26355000
 C                 -3.67908100    6.35705400   -2.26321700
 H                 -2.68562000    4.55788000   -2.90818100
 C                 -5.11801100    6.13529600   -0.33805300
 H                 -5.24822700    4.16204000    0.51716500
 C                 -4.55596600    6.93197200   -1.33962800
 H                 -3.23817100    6.96646700   -3.04857700
 H                 -5.80467200    6.57138100    0.38372900
 H                 -4.80112200    7.98928200   -1.40119500
 C                 -3.55476900    2.72107400   -1.07027500
 H                 -3.29536700    2.32617600   -2.05978500
 C                  0.05046100    0.78281600   -1.40933000
 C                  1.54549900    0.88921200   -1.29673700
 H                  1.91127400    0.38133600   -0.40129300
 H                  2.03318200    0.45727200   -2.18011800
 O                  1.93310000    2.29117200   -1.21850300
 C                 -2.36768400    2.47749000   -0.10012400
 H                 -1.49502200    3.03373300   -0.46315200
 H                 -2.64246100    2.92145400    0.86836800
 H                 -4.41848800    2.15066100   -0.70973800
 C                 -4.11992300   -1.75044000    1.64202600
 C                 -5.01685100   -0.46075400    1.83051900
 O                 -4.08623700    0.61843700    1.55564200
 O                 -3.07350500   -1.27621100    0.74795400
 B                 -3.02708100    0.10616800    0.82307400
 C                 -6.14847700   -0.34553700    0.79922400
 H                 -6.93039100   -1.09410100    0.96758200
 H                 -6.60525400    0.64679600    0.88115000
 H                 -5.77370800   -0.46070900   -0.22328600
 C                 -5.58052500   -0.26543100    3.23746300
 H                 -6.25555200   -1.08545200    3.50844700
 H                 -4.78698000   -0.20541700    3.98673900
 H                 -6.15318600    0.66810600    3.27714500
 C                 -3.44169400   -2.21948800    2.93447800
 H                 -2.73816500   -3.02438000    2.69474900
 H                 -2.87153900   -1.41157700    3.39787700
 H                 -4.17192800   -2.60889500    3.65256600
 C                 -4.82749100   -2.93078600    0.97705700
 H                 -5.65970900   -3.28593200    1.59617300
 H                 -5.21720300   -2.67261800   -0.01100900
 H                 -4.12268800   -3.76125200    0.85728700
 C                  1.26036400    1.08500700    3.25342500
 C                  0.08294900    0.29093900    3.92840300
 O                 -0.61253100   -0.27671000    2.77990600
 O                  1.42952100    0.36829000    1.99166800
 B                  0.24750900   -0.30187000    1.69213100
 C                  0.55538900   -0.88809900    4.79028100
 H                  1.04425200   -0.54934900    5.71063000
 H                 -0.31105100   -1.49677400    5.07067700
 H                  1.25270300   -1.52994800    4.24196700
 C                 -0.90270100    1.14849000    4.72083000
 H                 -0.39933200    1.65885700    5.55078600
 H                 -1.38358100    1.90043100    4.09019200
 H                 -1.68807500    0.51415000    5.14733600
 C                  0.89738800    2.53229000    2.89637300
 H                  1.68595600    2.95335500    2.26363000
 H                 -0.04152500    2.58212100    2.33689300
 H                  0.80531300    3.15968500    3.79015300
 C                  2.58622800    1.05546900    4.01111700
 H                  2.48892500    1.53610300    4.99194700
 H                  2.95008900    0.03536800    4.15997300
 H                  3.34664100    1.60460300    3.44419500
 C                  5.10518100    3.89563700   -0.89076700
 C                  5.51765300    2.44735100   -1.37020200
 O                  4.28594500    1.69409700   -1.17142800
 O                  3.67630700    3.92059800   -1.16679200
 B                  3.25065200    2.60864300   -1.18503000
 C                  5.84605800    2.37579100   -2.86689300
 H                  6.79856500    2.86543000   -3.09580600
 H                  5.92230400    1.32478200   -3.16586500
 H                  5.06230800    2.84356700   -3.47241100
 C                  6.62807200    1.78693400   -0.55730000
 H                  7.55788800    2.36291300   -0.62761600
 H                  6.35698300    1.69027100    0.49715100
 H                  6.82477100    0.78255300   -0.94895500
 C                  5.27278600    4.10257900    0.62021600
 H                  4.78687100    5.04123900    0.90708800
 H                  4.80484000    3.29258700    1.19020400
 H                  6.32821100    4.16254200    0.90673000
 C                  5.76699900    5.04159800   -1.65221900
 H                  6.85491900    5.02051900   -1.52081700
 H                  5.54411100    5.00143100   -2.72157000
 H                  5.40060200    5.99974700   -1.26715500
 C                 -0.52276000    1.11961800   -2.77296700
 H                 -1.56934100    0.81060200   -2.85849600
 H                 -0.47849200    2.20119700   -2.97351900
 H                  0.05020900    0.63068900   -3.57424700
 C                  0.66923600   -3.04777900   -0.88999400
 C                  1.91814300   -4.89896500   -1.29258200
 C                  0.82244500   -4.96610600   -2.09296600
 N                  0.07244600   -3.82857100   -1.83464900
 H                  2.74943900   -5.57809300   -1.18422200
 H                  0.52115800   -5.71554700   -2.80807900
 N                  1.80759100   -3.72375900   -0.56464400
 Cu                 0.01987100   -1.31563900   -0.11121000
 C                  3.00756600   -4.27837400    1.54417600
 C                  4.03189200   -3.76488200    2.56886900
 C                  5.36254800   -3.38921400    1.90024700
 C                  5.14885500   -2.37416100    0.76765200
 C                  4.12815100   -2.88213000   -0.26302300
 C                  2.80024600   -3.25180400    0.41869500
 H                  6.05829000   -2.98326800    2.64565200
 H                  3.62058900   -2.88163100    3.07838900
 H                  4.19207400   -4.52710800    3.34161600
 H                  3.36603100   -5.22508100    1.11675000
 H                  2.04572500   -4.48603600    2.02948000
 H                  4.78961900   -1.42533900    1.19116800
 H                  6.09936500   -2.15401500    0.26563800
 H                  3.94507400   -2.11923400   -1.02974000
 H                  4.53257400   -3.76684100   -0.77513900
 H                  5.83195100   -4.29651800    1.49143000
 C                 -0.96938500   -3.25385100   -4.01812300
 C                 -2.28615300   -2.86587100   -4.70945600
 C                 -3.38520200   -3.90883900   -4.45799600
 C                 -3.58950500   -4.15079800   -2.95508400
 C                 -2.27562500   -4.54221200   -2.25972700
 C                 -1.18967400   -3.48438100   -2.51372800
 H                 -4.32648700   -3.58427000   -4.91948200
 H                 -2.61852200   -1.88899500   -4.32919800
 H                 -2.11379200   -2.74172100   -5.78580200
 H                 -0.57507900   -4.17395300   -4.47193600
 H                 -0.21243100   -2.47285400   -4.16077900
 H                 -3.98320600   -3.23534400   -2.49049000
 H                 -4.33972900   -4.93441800   -2.79135900
 H                 -2.42799300   -4.65700200   -1.17960600
 H                 -1.93512600   -5.51386900   -2.64442400
 H                 -3.10543100   -4.85552100   -4.94373200
 H                  2.35759700   -2.34645700    0.84648500
 H                 -1.50228000   -2.54074500   -2.05555900

133
6b-IMB1   SCF Done:  E(RM06) =  2704.87539636
 C                 -0.18009200    0.70203900    0.52170400
 C                 -1.43599500    1.29464500    0.70785500
 C                 -3.58777000    3.71661800   -1.56683200
 C                 -3.28042000    4.06891800   -2.88987700
 C                 -4.29436800    4.64593400   -0.78464500
 C                 -3.66413400    5.30519200   -3.41643000
 H                 -2.73455600    3.36504600   -3.51512100
 C                 -4.67973300    5.88220000   -1.30502600
 H                 -4.54361400    4.39393100    0.24416300
 C                 -4.36593800    6.21805400   -2.62537300
 H                 -3.41508000    5.55426700   -4.44557900
 H                 -5.22839500    6.58368200   -0.68010500
 H                 -4.66634700    7.18015100   -3.03279300
 C                 -3.14082500    2.39530600   -0.97700200
 H                 -2.92778300    1.68675200   -1.78651500
 C                  0.63895500    0.70556500   -0.72414500
 C                  2.12852700    0.92677200   -0.62674100
 H                  2.59242100    0.35051200    0.16931800
 H                  2.61078000    0.66755200   -1.57666000
 O                  2.43606700    2.34926200   -0.36378400
 C                 -1.89591100    2.53965200   -0.05968900
 H                 -1.08105400    2.98128000   -0.63468300
 H                 -2.16120300    3.29118700    0.69821900
 H                 -3.95811200    1.96736800   -0.38563300
 C                 -3.92005400   -0.49073400    3.00579200
 C                 -4.53907900    0.95613700    2.82604200
 O                 -3.43542200    1.70801600    2.26694600
 O                 -2.80601500   -0.48587100    2.07325500
 B                 -2.50004800    0.82587600    1.73478200
 C                 -5.69136600    1.00681300    1.81209800
 H                 -6.58251700    0.49203700    2.18793100
 H                 -5.95941800    2.05206300    1.62375200
 H                 -5.41009900    0.55341200    0.85629900
 C                 -4.97719900    1.64217200    4.12111700
 H                 -5.78882300    1.08950900    4.60844500
 H                 -4.14946800    1.74084800    4.82803400
 H                 -5.34602500    2.64867700    3.89313300
 C                 -3.36387200   -0.73831400    4.41205800
 H                 -2.86806900   -1.71331100    4.43390600
 H                 -2.63218900    0.02395300    4.69320100
 H                 -4.16310600   -0.75100900    5.16126900
 C                 -4.85076900   -1.64375700    2.62489000
 H                 -5.72700300   -1.67799400    3.28288000
 H                 -5.19689600   -1.56653200    1.59088000
 H                 -4.31559600   -2.59444200    2.73051300
 C                  2.19674400   -0.62932400    3.17118800
 C                  0.88560400   -0.45709100    4.01722700
 O                  0.02275500    0.26568600    3.09045200
 O                  1.66378300   -0.67736400    1.81732600
 B                  0.47530100    0.04345400    1.80281300
 C                  0.22306300   -1.79974200    4.34771500
 H                  0.83128800   -2.37498700    5.05427200
 H                 -0.75219200   -1.62515200    4.80682900
 H                  0.07320900   -2.40482200    3.44688900
 C                  1.03310700    0.38108400    5.28618300
 H                  1.75124200   -0.07866100    5.97593300
 H                  1.36353200    1.39993900    5.06550900
 H                  0.06761500    0.44432100    5.80071700
 C                  3.12988200    0.58808700    3.24835900
 H                  3.91595300    0.48993400    2.49148600
 H                  2.58916600    1.52163900    3.05711700
 H                  3.61147600    0.66173800    4.22927600
 C                  2.98974000   -1.90593900    3.43666400
 H                  3.33252600   -1.93894100    4.47753700
 H                  2.39902100   -2.80426700    3.23676400
 H                  3.87660300   -1.92973100    2.79198100
 C                  5.47084600    4.22750100   -0.42768600
 C                  5.85724800    2.94669600   -1.26606300
 O                  4.77214100    2.03187500   -0.94678200
 O                  4.02124800    4.13821700   -0.37350300
 B                  3.69143700    2.80660300   -0.55568700
 C                  5.81351300    3.18066900   -2.78208900
 H                  6.64674400    3.80507500   -3.12117900
 H                  5.88140000    2.21489300   -3.29368700
 H                  4.87671200    3.65867100   -3.08712400
 C                  7.17927300    2.28890700   -0.87649500
 H                  8.01896400    2.97469800   -1.03653900
 H                  7.18304900    1.97318100    0.16999900
 H                  7.34783500    1.40181900   -1.49697200
 C                  5.97829400    4.17571500    1.01944600
 H                  5.50977100    4.98462300    1.58990200
 H                  5.71571600    3.22787200    1.50158900
 H                  7.06456200    4.30329700    1.07441100
 C                  5.85405600    5.55976400   -1.06892800
 H                  6.94066200    5.63631000   -1.19250100
 H                  5.38281600    5.69068400   -2.04656200
 H                  5.52985300    6.38580600   -0.42591400
 C                  0.11686200    1.35130700   -2.01584300
 H                 -0.94045300    1.13567700   -2.19812500
 H                  0.24039100    2.44458700   -2.05635800
 H                  0.68013100    0.95336300   -2.87276700
 C                 -0.12947200   -3.13788100   -1.51948700
 C                  0.00747500   -5.35676900   -1.96522300
 C                 -1.21021900   -4.92991200   -2.39314700
 N                 -1.27585700   -3.57382500   -2.11438300
 H                  0.45637300   -6.33722400   -1.99378300
 H                 -2.01757700   -5.47025500   -2.86258400
 N                  0.65292700   -4.25027100   -1.43398000
 Cu                 0.28230500   -1.29212400   -1.00092300
 C                  2.14329300   -5.24361000    0.29492100
 C                  3.57027000   -5.23630100    0.86684500
 C                  4.61791500   -5.52417800   -0.21859500
 C                  4.48420000   -4.54552500   -1.39493200
 C                  3.06101500   -4.55226700   -1.97577400
 C                  2.02074800   -4.26069300   -0.88098400
 H                  5.62767300   -5.46656100    0.20748700
 H                  3.77442300   -4.25395700    1.31615800
 H                  3.64436100   -5.97317800    1.67643300
 H                  1.89618400   -6.25789900   -0.04880300
 H                  1.41292300   -4.97871300    1.06977300
 H                  4.72964400   -3.52962300   -1.05229200
 H                  5.20467100   -4.79302900   -2.18462300
 H                  2.96601800   -3.80683300   -2.77529600
 H                  2.85200200   -5.53456000   -2.42271700
 H                  4.48837800   -6.55320800   -0.58580200
 C                 -2.67731100   -2.64069800   -3.94390700
 C                 -3.85913900   -1.71110500   -4.26453200
 C                 -5.12504300   -2.12117600   -3.49840900
 C                 -4.86093700   -2.19512600   -1.98730500
 C                 -3.68357500   -3.12854300   -1.65974200
 C                 -2.42376200   -2.70263400   -2.42887100
 H                 -5.93793800   -1.41313400   -3.70529100
 H                 -3.59016700   -0.67945300   -3.99547500
 H                 -4.04646700   -1.71481600   -5.34539800
 H                 -2.89668100   -3.65093300   -4.31635800
 H                 -1.76714900   -2.29975600   -4.45264500
 H                 -4.63516400   -1.18770600   -1.60937900
 H                 -5.75879000   -2.53599800   -1.45750100
 H                 -3.47296200   -3.12127600   -0.58354700
 H                 -3.94679200   -4.15969100   -1.93316700
 H                 -5.46460500   -3.10431400   -3.85680400
 H                  2.17702200   -3.24259000   -0.50897400
 H                 -2.11896400   -1.71034200   -2.08028400

133
5c-TSB1   SCF Done:  E(RM06) =  -2704.82283892
 C                  0.21149000   -0.28174400   -0.58255100
 C                  0.34554700   -1.57664000   -0.13881700
 C                 -2.27053400   -4.03784600    1.45976300
 C                 -3.59325700   -3.64277000    1.19651500
 C                 -2.02792000   -4.81058500    2.60540800
 C                 -4.63779400   -4.01069400    2.04689000
 H                 -3.79625000   -3.04305700    0.31187900
 C                 -3.06999100   -5.18065400    3.46114000
 H                 -1.01107400   -5.12981900    2.82560700
 C                 -4.37991000   -4.78216300    3.18463600
 H                 -5.65476700   -3.69918300    1.81967000
 H                 -2.85772700   -5.78347600    4.34110500
 H                 -5.19256200   -5.07207000    3.84605800
 C                 -1.14310500   -3.60820000    0.54617900
 H                 -1.46686100   -3.68421300   -0.49772500
 C                  0.98492800    0.83710200   -0.71789200
 C                  2.14850800    1.05290000    0.22024700
 H                  2.04182400    2.01824700    0.73611100
 H                  2.19227700    0.25863100    0.97105700
 O                  3.38934500    1.08340100   -0.52239800
 C                 -0.70578400   -2.14693900    0.80260200
 H                 -1.59931600   -1.50715700    0.74482100
 H                 -0.35660400   -2.07322100    1.84685400
 H                 -0.28326200   -4.27135500    0.67449000
 C                  3.50858200   -2.98398700   -1.66278500
 C                  2.93842000   -4.22214300   -0.87247200
 O                  1.94055100   -3.60192700   -0.01792300
 O                  2.37174500   -2.08321600   -1.68294300
 B                  1.55067400   -2.40404200   -0.61262500
 C                  2.20399200   -5.22845600   -1.76946400
 H                  2.89867300   -5.78440800   -2.40864100
 H                  1.67158300   -5.94926900   -1.13931300
 H                  1.46747300   -4.73124300   -2.40947100
 C                  3.94737800   -4.95525200    0.00975700
 H                  4.75427000   -5.38750500   -0.59346600
 H                  4.38997800   -4.29291600    0.75823600
 H                  3.44828500   -5.77519600    0.53877300
 C                  4.64690200   -2.26927200   -0.92144400
 H                  4.84366000   -1.30859100   -1.40529700
 H                  4.37839800   -2.06887500    0.12122300
 H                  5.56933200   -2.86089600   -0.93366100
 C                  3.92736900   -3.26844500   -3.10416700
 H                  4.74380300   -3.99928900   -3.13930900
 H                  3.09438900   -3.64812000   -3.70184700
 H                  4.28386400   -2.34406000   -3.57238200
 C                 -1.91635400   -0.92348400   -4.03026400
 C                 -2.88710600   -1.81384100   -3.17254800
 O                 -2.46681200   -1.51515300   -1.80853000
 O                 -1.57939900    0.14837600   -3.09743600
 B                 -1.78684900   -0.30202100   -1.79862200
 C                 -4.36000700   -1.39551900   -3.28371200
 H                 -4.77950100   -1.63837200   -4.26641300
 H                 -4.94158800   -1.93068800   -2.52507300
 H                 -4.48505400   -0.32210400   -3.10758300
 C                 -2.75862500   -3.31788900   -3.40848200
 H                 -3.01438100   -3.57373400   -4.44381600
 H                 -1.74685800   -3.67717600   -3.20395900
 H                 -3.44958200   -3.85786200   -2.75138700
 C                 -0.59934100   -1.62157600   -4.39530100
 H                  0.08284600   -0.88634200   -4.83589600
 H                 -0.10834000   -2.04245400   -3.51245500
 H                 -0.75397300   -2.42250300   -5.12705100
 C                 -2.53630800   -0.30132600   -5.28011100
 H                 -2.85435600   -1.07641600   -5.98760100
 H                 -3.40034900    0.32400200   -5.04002500
 H                 -1.79443300    0.32779300   -5.78492200
 C                  6.67392200    2.24870900    0.24007900
 C                  6.03443300    2.11136400    1.67882200
 O                  4.61513100    1.97339800    1.37421100
 O                  5.73412400    1.50997400   -0.59147700
 B                  4.52798400    1.50801600    0.07754300
 C                  6.45763700    0.83172700    2.41080700
 H                  7.50180200    0.87989100    2.73757900
 H                  5.82796100    0.70293700    3.29768900
 H                  6.33382500   -0.05296100    1.77713700
 C                  6.22044000    3.32224100    2.58955700
 H                  7.28338800    3.49942700    2.78933400
 H                  5.79230300    4.22871600    2.15388500
 H                  5.72401900    3.14177500    3.54962100
 C                  6.68918000    3.69240800   -0.27905000
 H                  6.95313100    3.68575500   -1.34195500
 H                  5.70629300    4.16543500   -0.17875400
 H                  7.42452500    4.30634300    0.25187000
 C                  8.05710500    1.62161900    0.08532700
 H                  8.78270400    2.10920700    0.74637900
 H                  8.04528800    0.55189000    0.30946700
 H                  8.40518300    1.74662000   -0.94608300
 C                  0.82068800    1.90227600   -1.77411000
 H                  0.99568000    2.90566400   -1.36061900
 H                  1.55544300    1.76055600   -2.58027600
 H                 -0.16873600    1.86539800   -2.23756300
 C                 -2.34639600    2.28374100    1.02467400
 C                 -3.47023600    4.14370500    1.67785400
 C                 -3.27213100    3.37876200    2.78308400
 N                 -2.58498600    2.24826100    2.36607300
 H                 -3.95872800    5.09888500    1.56366900
 H                 -3.55617700    3.54437300    3.81069000
 N                 -2.89915200    3.46050500    0.61448900
 Cu                -1.48374700    0.89518600   -0.11633900
 C                 -4.33187900    4.05347900   -1.33220900
 C                 -4.31335900    4.50786300   -2.80062700
 C                 -3.52465200    5.81366600   -2.97948900
 C                 -2.10196500    5.68761700   -2.41434400
 C                 -2.11477200    5.23663000   -0.94480700
 C                 -2.90093200    3.92551700   -0.78424100
 H                 -3.48596400    6.08884700   -4.04112600
 H                 -3.85534100    3.71973400   -3.41572400
 H                 -5.34252200    4.62918100   -3.16089100
 H                 -4.88899500    4.78483800   -0.73000500
 H                 -4.84766300    3.09051800   -1.23134400
 H                 -1.53751600    4.95629300   -3.01084300
 H                 -1.56862400    6.64237900   -2.50136700
 H                 -1.09166600    5.09792700   -0.57378000
 H                 -2.57892800    6.01838000   -0.32722300
 H                 -4.05030000    6.62923000   -2.46083500
 C                 -1.13734500    1.62770100    4.29264900
 C                 -0.68867300    0.46573400    5.19344000
 C                 -1.88603400   -0.22629600    5.86169900
 C                 -2.91322300   -0.69209200    4.81925700
 C                 -3.36822100    0.46525400    3.91560800
 C                 -2.16131800    1.14766600    3.25083200
 H                 -1.54267200   -1.07957100    6.46029500
 H                 -0.13692600   -0.26790000    4.58794100
 H                  0.01206200    0.83796500    5.95114700
 H                 -1.59026700    2.41550100    4.91099300
 H                 -0.27661100    2.07456800    3.77960100
 H                 -2.46956400   -1.48271200    4.19810400
 H                 -3.78639100   -1.13639200    5.31287400
 H                 -4.05510300    0.10286400    3.14092700
 H                 -3.91683600    1.20400800    4.51667800
 H                 -2.36757000    0.47532000    6.55919400
 H                 -2.38512200    3.13365800   -1.33699000
 H                 -1.67419800    0.42881000    2.58446900

133
6c-IMB1    SCF Done:  E(RM06) =  -2704.87096039
 C                  0.19257200    0.37382400   -1.13562800
 C                 -0.09104600    1.61624300   -0.49240800
 C                  2.39130100    4.61110800    0.20310800
 C                  3.78154200    4.55837700    0.01890000
 C                  1.89423700    5.45348800    1.21219900
 C                  4.64644300    5.32079700    0.80990500
 H                  4.19057600    3.91238800   -0.75467300
 C                  2.75278400    6.21727700    2.00589300
 H                  0.81948100    5.50781400    1.37322800
 C                  4.13545500    6.15434600    1.80766300
 H                  5.72003500    5.26509500    0.64413100
 H                  2.34218900    6.86466100    2.77733300
 H                  4.80590100    6.75006600    2.42271100
 C                  1.44673700    3.75216300   -0.61019700
 H                  1.90291800    3.50122700   -1.57511700
 C                 -0.60547600   -0.83388800   -1.10458700
 C                 -1.89760700   -0.94756200   -0.33276200
 H                 -1.94534800   -1.93005300    0.15424500
 H                 -1.96449900   -0.17281300    0.43788400
 O                 -3.08059400   -0.85767000   -1.18119900
 C                  1.05602000    2.43572500    0.11898300
 H                  1.96204200    1.82956100    0.22542200
 H                  0.76331100    2.72202500    1.14125500
 H                  0.53081400    4.31519100   -0.81646400
 C                 -3.60981400    2.97560700   -0.91565400
 C                 -2.84849200    4.12755800   -0.15257100
 O                 -1.67893800    3.44299400    0.35219100
 O                 -2.53678300    2.08307300   -1.28595600
 B                 -1.44711500    2.31172100   -0.44882900
 C                 -2.36278900    5.24860600   -1.08492800
 H                 -3.19503200    5.85143200   -1.46643800
 H                 -1.69234900    5.91323200   -0.52881200
 H                 -1.80812100    4.84638800   -1.93933800
 C                 -3.60281900    4.73936500    1.02879700
 H                 -4.52991700    5.22249000    0.69903200
 H                 -3.85208400    3.98950700    1.78462200
 H                 -2.97950700    5.50356800    1.50721100
 C                 -4.58086500    2.19468800   -0.01858500
 H                 -4.93977600    1.31957900   -0.56772900
 H                 -4.08770600    1.84796600    0.89638100
 H                 -5.44869800    2.80153200    0.26587600
 C                 -4.33516400    3.40891400   -2.19098200
 H                 -5.12763100    4.13395600   -1.96985400
 H                 -3.64934800    3.85364600   -2.91706200
 H                 -4.79979200    2.53491700   -2.66126600
 C                  2.55558200    0.59082600   -4.10383000
 C                  3.60022600    0.57681700   -2.92169700
 O                  2.75216600    0.75684400   -1.74822800
 O                  1.32962400    0.17434500   -3.44080500
 B                  1.45728500    0.40851600   -2.08479800
 C                  4.31451600   -0.76988700   -2.74558400
 H                  5.01986900   -0.96440800   -3.56043600
 H                  4.87648800   -0.75183600   -1.80505400
 H                  3.60168500   -1.59987400   -2.70052600
 C                  4.63120100    1.70232800   -2.96014800
 H                  5.26591700    1.61640700   -3.85002300
 H                  4.15931100    2.68694400   -2.96781100
 H                  5.27966300    1.64090600   -2.07975300
 C                  2.29633600    1.98827200   -4.68225500
 H                  1.44951700    1.93393500   -5.37485400
 H                  2.04092500    2.70682400   -3.89844300
 H                  3.16415100    2.36732000   -5.23355600
 C                  2.84913100   -0.39086100   -5.23701500
 H                  3.79161700   -0.14130000   -5.73784900
 H                  2.90931500   -1.42115200   -4.87702200
 H                  2.04825700   -0.34039800   -5.98272200
 C                 -6.40736100   -2.11107400   -0.86000200
 C                 -5.86742600   -2.24364600    0.62040400
 O                 -4.43551300   -2.04908100    0.44685000
 O                 -5.41825100   -1.24245800   -1.47993400
 B                 -4.25356800   -1.36344200   -0.74324600
 C                 -6.36256300   -1.12959500    1.55241300
 H                 -7.42566000   -1.24571000    1.78986900
 H                 -5.79752600   -1.17164000    2.49075300
 H                 -6.21148800   -0.13736400    1.11308600
 C                 -6.09561300   -3.60470000    1.27552700
 H                 -7.16643000   -3.81953300    1.37062000
 H                 -5.62735500   -4.41315600    0.70862500
 H                 -5.66397200   -3.60388300    2.28283500
 C                 -6.38471500   -3.43729900   -1.63353800
 H                 -6.58089000   -3.23546600   -2.69282600
 H                 -5.40816300   -3.92749300   -1.55933100
 H                 -7.14965400   -4.13357300   -1.27059500
 C                 -7.77928800   -1.45406100   -0.99031500
 H                 -8.54598700   -2.04288500   -0.47363500
 H                 -7.78320400   -0.44090200   -0.58129700
 H                 -8.05905900   -1.39240600   -2.04758200
 C                 -0.50460200   -1.89085400   -2.20233500
 H                 -0.83735500   -2.86923400   -1.82703200
 H                 -1.15078000   -1.65010500   -3.06178200
 H                  0.50905700   -2.00833100   -2.59538200
 C                  1.91247800   -2.27376500    1.67957400
 C                  3.24592400   -3.76656500    2.74096700
 C                  2.82619300   -2.86390900    3.66661800
 N                  2.01520000   -1.95885100    3.00048900
 H                  3.89072900   -4.62549900    2.84247500
 H                  3.03604100   -2.79392700    4.72261000
 N                  2.67852000   -3.39092700    1.53313600
 Cu                 0.79781900   -1.39379700    0.33663600
 C                  4.36540000   -4.07518400   -0.15946500
 C                  4.56580400   -4.77836900   -1.51090100
 C                  4.00492300   -6.20799100   -1.49271400
 C                  2.52969400   -6.22220600   -1.06424400
 C                  2.32368800   -5.52201500    0.28903100
 C                  2.88389800   -4.09090900    0.25167500
 H                  4.11461800   -6.66979700   -2.48211300
 H                  4.06129100   -4.20032400   -2.29872500
 H                  5.63307500   -4.78833900   -1.76453000
 H                  4.96044200   -4.58841600    0.60864100
 H                  4.72112400   -3.03865800   -0.20454600
 H                  1.92490800   -5.71338600   -1.82899800
 H                  2.15749500   -7.25230000   -1.00459800
 H                  1.25867300   -5.49104700    0.55088700
 H                  2.83499100   -6.09065400    1.07814300
 H                  4.59260700   -6.81935300   -0.79198600
 C                  0.27315100   -1.28145400    4.64102800
 C                 -0.44779900   -0.08039800    5.27321700
 C                  0.54520900    0.89970900    5.91454300
 C                  1.61081600    1.35405800    4.90602300
 C                  2.33807800    0.15801600    4.27092200
 C                  1.33270500   -0.81244100    3.63037100
 H                  0.01060100    1.76989700    6.31559600
 H                 -1.02541700    0.44310500    4.49770900
 H                 -1.17102500   -0.43649900    6.01742200
 H                  0.76053100   -1.87248600    5.42910400
 H                 -0.44395700   -1.94217200    4.13803600
 H                  1.13330400    1.94766500    4.11357700
 H                  2.34274500    2.01132000    5.39123400
 H                  3.05181800    0.49868800    3.51081100
 H                  2.91345900   -0.37080200    5.04365000
 H                  1.03776300    0.41053700    6.76812300
 H                  2.30830900   -3.50815600   -0.47552100
 H                  0.82902700   -0.30113400    2.80282900

133
5d-TSB1   SCF Done:  E(RM06) =  -2704.82110611
 C                 -0.19068400    0.83319900    0.04394800
 C                 -0.10396200   -0.26435700    0.94872800
 C                 -3.04378300   -2.82890100    1.57252200
 C                 -2.64664100   -4.06181800    2.11545700
 C                 -4.20431700   -2.79750800    0.78227800
 C                 -3.38238500   -5.22557700    1.87992300
 H                 -1.75157400   -4.10460700    2.73311200
 C                 -4.94383900   -3.95925400    0.54485600
 H                 -4.53306700   -1.85313700    0.35429700
 C                 -4.53602200   -5.17879500    1.09213600
 H                 -3.05734000   -6.16792000    2.31502500
 H                 -5.84176100   -3.91058300   -0.06705600
 H                 -5.11234100   -6.08245500    0.90947700
 C                 -2.21285000   -1.58321600    1.79483100
 H                 -1.75027800   -1.62156300    2.78649400
 C                 -1.24669600    1.50761200   -0.48448800
 C                 -2.50259900    1.65490500    0.33707100
 H                 -2.32578500    1.35642700    1.37348200
 H                 -2.83149200    2.70277900    0.32743100
 O                 -3.57923300    0.84041200   -0.19593600
 C                 -1.08523800   -1.43538000    0.73479300
 H                 -0.52815100   -2.38269900    0.73915600
 H                 -1.55777200   -1.34733400   -0.25105400
 H                 -2.86094800   -0.70278300    1.76108000
 C                  2.05949800    0.14131800    4.02869700
 C                  1.79976900   -1.41260100    3.99103100
 O                  0.75513500   -1.52365900    2.99451600
 O                  1.68484700    0.55297300    2.69032200
 B                  0.79698200   -0.38690600    2.18159800
 C                  3.00217400   -2.21610100    3.47688800
 H                  3.82324200   -2.23366500    4.20205900
 H                  2.68826100   -3.24939400    3.29196600
 H                  3.37894400   -1.80492100    2.53507300
 C                  1.29455800   -2.01977300    5.29944900
 H                  2.03488800   -1.90195600    6.09946800
 H                  0.35644900   -1.56192600    5.62402700
 H                  1.11588700   -3.09258300    5.16350000
 C                  1.13155300    0.88509400    5.00091600
 H                  1.22887400    1.96284400    4.83134500
 H                  0.08308100    0.61268800    4.83990200
 H                  1.38672900    0.67953300    6.04639900
 C                  3.50844400    0.55229000    4.28385300
 H                  3.84828900    0.20373500    5.26625900
 H                  4.18375300    0.15409400    3.52167100
 H                  3.59052200    1.64498300    4.26856400
 C                  2.70537000    4.02325100    0.05514200
 C                  1.93642000    4.31623300   -1.28540100
 O                  1.57493300    2.96949000   -1.73082900
 O                  2.14106000    2.74332100    0.46740900
 B                  1.59553500    2.11841400   -0.63683500
 C                  0.63261000    5.09814200   -1.08285100
 H                  0.83024100    6.13357400   -0.78385000
 H                  0.07446400    5.11880000   -2.02453300
 H                 -0.00149000    4.63375900   -0.32130000
 C                  2.76691200    4.97438700   -2.38540400
 H                  3.11037000    5.96829400   -2.07489200
 H                  3.64001400    4.37363900   -2.65310900
 H                  2.15407900    5.09796000   -3.28540200
 C                  4.21204000    3.80747400   -0.13717200
 H                  4.63840700    3.42817200    0.79765100
 H                  4.41312400    3.07434300   -0.92475600
 H                  4.72685100    4.74070600   -0.39135300
 C                  2.46913300    5.03452400    1.17581800
 H                  2.82863500    6.02966900    0.88803200
 H                  1.41133800    5.10965000    1.44012700
 H                  3.01888900    4.72522700    2.07176200
 C                 -7.14057000    1.04597800   -0.13759200
 C                 -6.72396500    2.53657900    0.18112500
 O                 -5.30904100    2.39810200    0.50794400
 O                 -5.89208700    0.47117400   -0.62177300
 B                 -4.87179100    1.23919900   -0.09882400
 C                 -6.81089500    3.46383400   -1.03738100
 H                 -7.85014400    3.67503100   -1.31072700
 H                 -6.32111000    4.41394800   -0.79866200
 H                 -6.30505100    3.03219000   -1.90773600
 C                 -7.43648200    3.16812200    1.37399600
 H                 -8.51606400    3.22792100    1.19494900
 H                 -7.26655000    2.60356200    2.29433700
 H                 -7.06453600    4.18707800    1.52888600
 C                 -7.54520900    0.25176500    1.11074000
 H                 -7.62354800   -0.80882700    0.84911400
 H                 -6.80008100    0.34789500    1.90768400
 H                 -8.51427400    0.57965100    1.50172500
 C                 -8.20028000    0.88978900   -1.22520000
 H                 -9.13954500    1.36854700   -0.92562200
 H                 -7.87534700    1.32329700   -2.17455900
 H                 -8.40355100   -0.17395900   -1.39160600
 C                 -1.35489500    2.10276500   -1.86555300
 H                 -0.40135900    2.11877500   -2.39284500
 H                 -2.06565900    1.51213600   -2.46327400
 H                 -1.75568300    3.12689900   -1.83927800
 C                  2.65916500   -1.24436200   -1.63313500
 C                  4.38902600   -2.41955100   -2.51073400
 C                  3.26887400   -2.78337100   -3.18586300
 N                  2.22183000   -2.05849000   -2.63683700
 H                  5.41076100   -2.74799500   -2.61932600
 H                  3.13289000   -3.48718400   -3.99211300
 N                  3.99931500   -1.47908400   -1.56631700
 Cu                 1.45703000    0.03797000   -0.71902800
 C                  5.62709900   -1.83996500    0.27468000
 C                  6.59434600   -1.14723500    1.24721400
 C                  7.61544900   -0.27544900    0.50191400
 C                  6.91380300    0.74337300   -0.40801800
 C                  5.94410600    0.05865100   -1.38459100
 C                  4.92499200   -0.81420000   -0.63131000
 H                  8.26503800    0.24278500    1.21873100
 H                  6.02051100   -0.51770000    1.94276400
 H                  7.10588600   -1.90288200    1.85630300
 H                  6.18873000   -2.54828800   -0.35013800
 H                  4.87470400   -2.42042200    0.82184200
 H                  6.35676400    1.45914600    0.21276500
 H                  7.65226500    1.32579500   -0.97305800
 H                  5.41026200    0.80300600   -1.98820600
 H                  6.51494400   -0.57167100   -2.08056800
 H                  8.26716700   -0.91954700   -0.10696300
 C                  0.65195100   -1.65344600   -4.52578700
 C                 -0.81914700   -1.73519400   -4.96448800
 C                 -1.38423600   -3.15239000   -4.78739200
 C                 -1.20459800   -3.64817400   -3.34492700
 C                  0.26381000   -3.56965300   -2.89753000
 C                  0.81748300   -2.14685700   -3.07880600
 H                 -2.44615500   -3.17220900   -5.06337600
 H                 -1.41361100   -1.02987000   -4.36586300
 H                 -0.90904200   -1.41366400   -6.00961300
 H                  1.26773300   -2.27260100   -5.19331800
 H                  1.02352500   -0.62421100   -4.60512100
 H                 -1.82138500   -3.03771400   -2.67022400
 H                 -1.56252400   -4.68053000   -3.24683000
 H                  0.36441800   -3.86895300   -1.84718200
 H                  0.86471700   -4.27122600   -3.49307900
 H                 -0.86622700   -3.83792800   -5.47475700
 H                  4.29089600   -0.16744800   -0.01658600
 H                  0.27071700   -1.46926900   -2.41383600

133
6d-IMB1   SCF Done:  E(RM06) =  -2704.89863729
 C                  0.78012200    0.44080100   -1.82186000
 C                  0.56443300    1.39179700   -0.69194500
 C                 -1.81043500    4.37670300   -1.68920300
 C                 -1.89193400    5.35992000   -0.68795300
 C                 -2.87634900    4.27294000   -2.59621300
 C                 -2.99731500    6.20768800   -0.59618900
 H                 -1.07256200    5.46326800    0.02072700
 C                 -3.98589900    5.11882500   -2.50921700
 H                 -2.83122700    3.52582000   -3.38598500
 C                 -4.05147300    6.09004700   -1.50765300
 H                 -3.03430900    6.96442500    0.18411900
 H                 -4.79682700    5.02057000   -3.22724500
 H                 -4.91163300    6.75141500   -1.43977800
 C                 -0.62441700    3.44041300   -1.75225600
 H                  0.30198700    4.00806300   -1.59731600
 C                 -0.13893800   -0.07402400   -2.71011700
 C                 -1.63208300    0.16878800   -2.70236600
 H                 -1.89859600    1.22233400   -2.62442500
 H                 -2.07088400   -0.20860300   -3.63201100
 O                 -2.31682600   -0.47439800   -1.58714100
 C                 -0.67233500    2.31788300   -0.67544900
 H                 -0.71793600    2.82033700    0.29691500
 H                 -1.61821600    1.77420100   -0.77274200
 H                 -0.55768100    2.99180000   -2.75061400
 C                  3.86487600    2.75634600    0.63418700
 C                  2.79833700    3.35355100    1.62250100
 O                  1.56900200    3.14338500    0.89676400
 O                  3.10693300    1.71675100   -0.03960000
 B                  1.74688800    2.05049200    0.02998400
 C                  2.69811000    2.57428900    2.94371900
 H                  3.57531500    2.73314500    3.58064700
 H                  1.81313400    2.91638100    3.49212700
 H                  2.58765800    1.49929200    2.76435600
 C                  2.94547100    4.84631100    1.91668100
 H                  3.90588700    5.06169300    2.39968000
 H                  2.87081700    5.44739400    1.00675400
 H                  2.14892300    5.16768000    2.59769700
 C                  4.31589000    3.76774500   -0.43010000
 H                  4.90095800    3.25146400   -1.19719600
 H                  3.45768900    4.23805200   -0.92110600
 H                  4.94283900    4.55570300    0.00213400
 C                  5.08551200    2.13053900    1.30801500
 H                  5.61738800    2.87246400    1.91564700
 H                  4.80680400    1.29181800    1.95158600
 H                  5.78564100    1.76006900    0.55122200
 C                  4.32088600   -0.41934100   -3.02492000
 C                  4.00677700   -1.61728600   -2.02430900
 O                  2.78270900   -1.18945000   -1.36529600
 O                  3.06970600    0.32008600   -3.06120900
 B                  2.24739400   -0.11703400   -2.04701200
 C                  3.69324200   -2.94897100   -2.72026000
 H                  4.57675900   -3.35789400   -3.22244600
 H                  3.36348100   -3.67552800   -1.96953700
 H                  2.89227600   -2.84746200   -3.45800000
 C                  5.07247100   -1.85288700   -0.95253900
 H                  6.02695200   -2.14660800   -1.40421400
 H                  5.23539800   -0.96466700   -0.33778000
 H                  4.75212300   -2.66666400   -0.29215200
 C                  5.39765400    0.54570100   -2.51999400
 H                  5.46141700    1.39814300   -3.20550800
 H                  5.14351900    0.92628000   -1.52970900
 H                  6.38274700    0.06788000   -2.48075300
 C                  4.65665400   -0.84755400   -4.45561400
 H                  5.59179200   -1.41871000   -4.48549800
 H                  3.86547600   -1.45489600   -4.90287300
 H                  4.78789300    0.04405900   -5.07876300
 C                 -4.21341400   -3.46092700   -1.14047900
 C                 -3.52154700   -3.72715200   -2.53606600
 O                 -3.02273100   -2.40512700   -2.89126400
 O                 -3.44562800   -2.33714700   -0.62434000
 B                 -2.89247900   -1.69160700   -1.71549600
 C                 -2.30417900   -4.65538200   -2.43927200
 H                 -2.60096200   -5.68838500   -2.22858300
 H                 -1.76832000   -4.64364400   -3.39430400
 H                 -1.61117800   -4.32734400   -1.65711200
 C                 -4.45875900   -4.20402100   -3.64271000
 H                 -4.90894200   -5.16903600   -3.38331200
 H                 -5.26001100   -3.48547500   -3.83326100
 H                 -3.89444700   -4.33555000   -4.57266000
 C                 -5.66807100   -2.98982300   -1.26733700
 H                 -6.01454300   -2.63539200   -0.29061800
 H                 -5.76264900   -2.16230600   -1.97874100
 H                 -6.32972600   -3.80066500   -1.59021700
 C                 -4.12154800   -4.61251400   -0.14279100
 H                 -4.63305700   -5.50291000   -0.52593300
 H                 -3.08416500   -4.87525100    0.08009900
 H                 -4.60681000   -4.32551900    0.79684500
 C                  0.23669900   -1.06927300   -3.79851500
 H                  1.30486900   -1.28772500   -3.84951400
 H                 -0.29351800   -2.02454700   -3.66598600
 H                 -0.05314400   -0.69879500   -4.79491000
 C                 -0.43597500   -0.93620500    2.39985200
 C                 -0.68462300   -2.37769000    4.13234300
 C                 -1.75760100   -1.54378700    4.13951800
 N                 -1.59032300   -0.67210900    3.07568500
 H                 -0.43013600   -3.19772200    4.78572300
 H                 -2.60993600   -1.50417300    4.79993900
 N                  0.11163300   -1.99186500    3.06391400
 Cu                 0.19885000    0.09305900    0.85415800
 C                  2.42860800   -2.48927800    3.81294600
 C                  3.75450600   -3.15864600    3.41942900
 C                  3.55063300   -4.63109100    3.03289300
 C                  2.50066400   -4.77571600    1.92127300
 C                  1.17055600   -4.10987500    2.30682900
 C                  1.38438400   -2.63700300    2.69355600
 H                  4.50287400   -5.07291400    2.71276500
 H                  4.19460300   -2.61667900    2.56993600
 H                  4.46833500   -3.07526200    4.24844000
 H                  2.04430800   -2.95419000    4.73166800
 H                  2.58165100   -1.42472800    4.02990900
 H                  2.88156600   -4.31349800    0.99926000
 H                  2.32798000   -5.83476200    1.69257000
 H                  0.45381600   -4.16717400    1.47828900
 H                  0.72762700   -4.64797100    3.15651400
 H                  3.22256000   -5.19622200    3.91800400
 C                 -3.92631900   -0.13810300    2.39520800
 C                 -4.87206400    1.00445400    1.99019300
 C                 -4.93056000    2.10257700    3.06256400
 C                 -3.52767100    2.63048900    3.39778800
 C                 -2.57858700    1.49263000    3.80780800
 C                 -2.52705500    0.41005300    2.71729200
 H                 -5.57245600    2.92627700    2.72507900
 H                 -4.52336600    1.43901000    1.04245700
 H                 -5.87470200    0.60112500    1.80011600
 H                 -4.33018300   -0.64859000    3.28123600
 H                 -3.85215600   -0.87986500    1.59182100
 H                 -3.11387300    3.14521800    2.51872100
 H                 -3.57962100    3.37445500    4.20262100
 H                 -1.56759300    1.87952400    3.98738500
 H                 -2.92648500    1.04484200    4.74942600
 H                 -5.39227800    1.69527100    3.97457000
 H                  1.72958700   -2.08757900    1.81211600
 H                 -2.10467300    0.84887100    1.80761900

133
6a-TSB1   SCF Done:  E(RM06) =  -2704.86955733
 C                 -0.61131500    0.64217100   -1.53416900
 C                 -1.72582900   -0.15766400   -1.16131600
 C                 -5.27918100    1.49065200   -0.96438700
 C                 -5.66104000    2.83985600   -0.95143800
 C                 -6.15119800    0.55187700   -0.38613500
 C                 -6.86908000    3.24359900   -0.37401300
 H                 -5.00976500    3.58158000   -1.40778500
 C                 -7.35762900    0.94932600    0.19178100
 H                 -5.87983400   -0.50144200   -0.40067600
 C                 -7.72140700    2.29990500    0.20233000
 H                 -7.14385700    4.29575500   -0.37893100
 H                 -8.01806500    0.20444000    0.62954800
 H                 -8.66165700    2.61083500    0.65064100
 C                 -3.96752300    1.03868800   -1.57292600
 H                 -3.51956800    1.85768400   -2.14846100
 C                  0.45680400    0.28431700   -2.44399100
 C                  1.64815100    1.00744000   -2.37627700
 H                  2.41028700    0.83657100   -3.12948200
 H                  1.66125700    2.00703600   -1.96009700
 O                  2.70761600    0.32356400   -0.86904100
 C                 -2.93917900    0.53693900   -0.51913900
 H                 -2.63013000    1.38664900    0.09981500
 H                 -3.45715600   -0.15889900    0.15031900
 H                 -4.15920900    0.21926900   -2.27373500
 C                  0.39902300   -0.91338700   -3.36521200
 H                 -0.58917400   -0.99939900   -3.83972900
 H                  1.14178100   -0.80244000   -4.16527600
 H                  0.58279400   -1.87537900   -2.87291300
 C                  0.76774300   -1.49861400    1.72622300
 C                  0.85516400   -2.43460000    3.78862100
 C                  1.86292000   -2.97167700    3.05171400
 N                  1.80034500   -2.38424200    1.79717900
 H                  0.56555700   -2.60816500    4.81333000
 H                  2.60641300   -3.70556000    3.31941300
 N                  0.19544000   -1.53842200    2.96269700
 Cu                 0.11255900   -0.48115200    0.17651600
 C                 -2.13771700   -1.57751500    3.82925600
 C                 -3.33431500   -0.69938600    4.22959200
 C                 -2.94607500    0.33176800    5.29952600
 C                 -1.75407300    1.18612000    4.84303300
 C                 -0.55283200    0.31470900    4.44268600
 C                 -0.95425300   -0.71096500    3.36970200
 H                 -3.80432000    0.97453600    5.53311100
 H                 -3.71165000   -0.17497300    3.33974700
 H                 -4.15253300   -1.33562700    4.58931100
 H                 -1.83062400   -2.18885000    4.68912800
 H                 -2.41767000   -2.26925600    3.02499800
 H                 -2.05653700    1.80042000    3.98253500
 H                 -1.45499500    1.88232500    5.63647200
 H                  0.26733300    0.93601700    4.06240300
 H                 -0.17335300   -0.21559600    5.32739600
 H                 -2.68167600   -0.19274200    6.22980500
 C                  4.17476800   -2.70822600    1.11104300
 C                  5.09629800   -3.02838700   -0.07770500
 C                  4.70908400   -4.34639700   -0.76359200
 C                  3.23363800   -4.33828900   -1.18791700
 C                  2.30499500   -4.02071000   -0.00489400
 C                  2.70341000   -2.69605000    0.66701200
 H                  5.35255300   -4.52362400   -1.63512100
 H                  5.04278300   -2.20287000   -0.80035600
 H                  6.13639600   -3.07185600    0.26979400
 H                  4.32654200   -3.46586600    1.89230100
 H                  4.43161000   -1.73078400    1.53302400
 H                  3.08696400   -3.58159600   -1.97199800
 H                  2.95469400   -5.30460900   -1.62744500
 H                  1.26548200   -3.95445600   -0.34583700
 H                  2.35683500   -4.83314900    0.73497200
 H                  4.88232900   -5.18206700   -0.06871000
 H                 -1.24315700   -0.17396500    2.45999500
 H                  2.56925300   -1.86758300   -0.03599000
 C                 -0.72459900    4.45181200   -1.11084200
 C                 -0.22392400    3.98774300    0.31605000
 O                 -0.46780100    2.54628000    0.28091600
 O                 -0.63767400    3.22270000   -1.89639300
 B                 -0.57314800    2.15570600   -1.03546900
 C                  1.28235900    4.17134500    0.53146700
 H                  1.54925600    5.23057600    0.61015000
 H                  1.57164700    3.67542700    1.46412700
 H                  1.86498100    3.72514400   -0.27942400
 C                 -0.99140400    4.57857700    1.49662000
 H                 -0.87579400    5.66794700    1.52760100
 H                 -2.05787700    4.34364800    1.45244900
 H                 -0.59288400    4.17276600    2.43296400
 C                 -2.19259900    4.89057100   -1.13524600
 H                 -2.51155700    5.00983300   -2.17627500
 H                 -2.84460300    4.15044300   -0.66277300
 H                 -2.33195400    5.84938800   -0.62454400
 C                  0.14253400    5.51212300   -1.78723100
 H                  0.14640300    6.44023500   -1.20449000
 H                  1.17485900    5.17674300   -1.91418700
 H                 -0.26372400    5.73916700   -2.77897100
 C                 -2.00689800   -3.95044800   -1.62099600
 C                 -3.42766900   -3.42456200   -2.04857300
 O                 -3.38843400   -2.04527700   -1.59494900
 O                 -1.20868900   -2.72995900   -1.63545900
 B                 -2.06088300   -1.64532200   -1.50775800
 C                 -3.63462600   -3.39068300   -3.56889500
 H                 -3.73764700   -4.39859400   -3.98483100
 H                 -4.55169200   -2.83472900   -3.79162700
 H                 -2.80469300   -2.88914000   -4.07753600
 C                 -4.61020200   -4.12345400   -1.38020500
 H                 -4.63904600   -5.18569900   -1.64872800
 H                 -4.56972500   -4.04108100   -0.29101300
 H                 -5.54661300   -3.66657100   -1.71943100
 C                 -1.97227900   -4.49461200   -0.18708500
 H                 -0.93251400   -4.66792500    0.10828700
 H                 -2.41079700   -3.78442600    0.52194300
 H                 -2.51200800   -5.44418900   -0.10541900
 C                 -1.37324100   -4.95874100   -2.57692300
 H                 -1.98167300   -5.86836000   -2.64023500
 H                 -1.25577000   -4.54831500   -3.58294700
 H                 -0.38104700   -5.24435400   -2.21052700
 C                  5.59449300    2.46167800   -0.88580100
 C                  5.95223400    1.39527100    0.22247000
 O                  4.67501600    0.77702600    0.48362100
 O                  4.46560700    1.85655300   -1.54642700
 B                  3.86284600    0.94002100   -0.66032100
 C                  6.90340300    0.30120900   -0.28686900
 H                  7.90876700    0.68971400   -0.48468700
 H                  6.98812000   -0.48179000    0.47416300
 H                  6.52257500   -0.16179600   -1.20388100
 C                  6.49550000    1.97647900    1.52855500
 H                  7.44024000    2.50829900    1.36343000
 H                  5.78496800    2.66639400    1.99172600
 H                  6.68809400    1.16597300    2.24121100
 C                  5.12567900    3.80138600   -0.29728100
 H                  4.69891200    4.41300900   -1.10010900
 H                  4.35174700    3.65260500    0.46277000
 H                  5.95110500    4.36260300    0.15536300
 C                  6.69122200    2.71423400   -1.92163900
 H                  7.59800300    3.11329700   -1.45162900
 H                  6.95324200    1.80128500   -2.46330000
 H                  6.34286900    3.45046800   -2.65554900


133
6-TSB1   SCF Done:  E(RM06) =  -2704.88739532
  C                 -0.63156200    0.69675500   -1.16542100
 C                 -1.85610400   -0.07628200   -1.10024000
 C                 -5.33058200    1.74081200   -1.36379000
 C                 -5.63892900    3.10880000   -1.33332700
 C                 -6.32750700    0.83170300   -0.96814300
 C                 -6.89653100    3.55816200   -0.91817800
 H                 -4.88752100    3.82974500   -1.64722000
 C                 -7.58398500    1.27429400   -0.55233200
 H                 -6.11106500   -0.23413700   -0.99620800
 C                 -7.87411500    2.64239100   -0.52388800
 H                 -7.11195600    4.62415900   -0.90734800
 H                 -8.34021700    0.55152500   -0.25472300
 H                 -8.85323700    2.98870400   -0.20248200
 C                 -3.96812300    1.23672800   -1.79007200
 H                 -3.40329100    2.04310200   -2.27398800
 C                  0.55821700    0.36277100   -1.86230300
 C                  1.72841800    1.30506200   -1.83144000
 H                  1.82528400    1.84785100   -2.78651400
 O                  2.98283000    0.58723700   -1.65146700
 C                 -3.12051200    0.64990600   -0.62391400
 H                 -2.88165100    1.46639400    0.07291400
 H                 -3.76788800   -0.03694300   -0.06559500
 H                 -4.09500700    0.44108800   -2.53350800
 C                 -1.98745300   -3.79622800   -1.90487400
 C                 -3.46088700   -3.30613500   -2.16767700
 O                 -3.46103200   -1.99655500   -1.55989200
 O                 -1.25188000   -2.54880900   -1.85298200
 B                 -2.14155600   -1.51350800   -1.53400900
 C                 -3.77779500   -3.11651000   -3.65921600
 H                 -3.85956100   -4.07382900   -4.18581200
 H                 -4.73497000   -2.59220600   -3.75533700
 H                 -3.01213400   -2.51167900   -4.15652800
 C                 -4.55410200   -4.15143500   -1.51380100
 H                 -4.54800800   -5.17589600   -1.90430100
 H                 -4.43965200   -4.19265100   -0.42730600
 H                 -5.53605200   -3.71599900   -1.73210800
 C                 -1.81919800   -4.49400200   -0.54765100
 H                 -0.75228200   -4.65535100   -0.35797600
 H                 -2.22001300   -3.88299700    0.26802500
 H                 -2.31733600   -5.46965200   -0.52790600
 C                 -1.38867500   -4.66895300   -3.00810000
 H                 -1.95619800   -5.59994000   -3.12424000
 H                 -1.37017800   -4.15087600   -3.97041000
 H                 -0.35727000   -4.93566700   -2.75041400
 C                 -0.80113600    4.41280100   -0.24550800
 C                 -0.33797000    3.77211900    1.12881000
 O                 -0.53028400    2.34287600    0.89824900
 O                 -0.70673800    3.29208600   -1.17475600
 B                 -0.63256400    2.12147500   -0.45731400
 C                  1.15037100    3.97422500    1.44153700
 H                  1.36893400    5.02123200    1.67813500
 H                  1.41493700    3.36674000    2.31399800
 H                  1.79300600    3.66633200    0.61153900
 C                 -1.17285500    4.17834600    2.34264000
 H                 -1.09729000    5.25653800    2.52409700
 H                 -2.22760900    3.92028200    2.21902000
 H                 -0.79925100    3.66238800    3.23392600
 C                 -2.26271200    4.87471400   -0.25285600
 H                 -2.54130100    5.15163900   -1.27522700
 H                 -2.94169200    4.08483200    0.08078900
 H                 -2.40912900    5.75091400    0.38783900
 C                  0.09361600    5.53719900   -0.76654200
 H                  0.08981900    6.38999800   -0.07820900
 H                  1.12597800    5.20713700   -0.90671900
 H                 -0.28352100    5.88497200   -1.73455100
 C                  6.30866600    1.64729800   -0.90262200
 C                  5.44928000    2.84909400   -0.34290300
 O                  4.14519500    2.60336700   -0.94761800
 O                  5.30346900    0.61323100   -1.10214400
 B                  4.09009900    1.25585700   -1.25087300
 C                  5.25612500    2.79629200    1.17768900
 H                  6.18440500    3.02871800    1.71036400
 H                  4.50246800    3.53542100    1.46953700
 H                  4.90719400    1.81056300    1.50412900
 C                  5.92453200    4.23708400   -0.76395700
 H                  6.93298100    4.43535100   -0.38335300
 H                  5.93371500    4.35103300   -1.85097900
 H                  5.25355700    4.99806800   -0.34997700
 C                  6.93064500    1.93641400   -2.27503600
 H                  7.33343800    1.00481400   -2.68665800
 H                  6.18670100    2.32295200   -2.97998000
 H                  7.74917300    2.66063100   -2.20426000
 C                  7.37357700    1.11411100    0.05241500
 H                  8.11766800    1.88681700    0.27709900
 H                  6.93851600    0.76553400    0.99261600
 H                  7.89545700    0.27014900   -0.41224000
 C                  0.58667400   -0.60341300   -3.03144600
 H                  0.85584500   -1.63435400   -2.78048600
 H                 -0.40204400   -0.65702500   -3.50879600
 H                  1.31144300   -0.25382900   -3.78085800
 C                  0.76069200   -1.80409400    1.68685600
 C                  1.87994100   -3.25012500    3.02678200
 C                  0.80695200   -2.79617500    3.72588500
 N                  0.13390500   -1.91665500    2.89336600
 H                  2.65355100   -3.94706500    3.30793900
 H                  0.47760000   -3.02085300    4.72830900
 N                  1.84111300   -2.62966400    1.78725000
 Cu                 0.16661400   -0.70973600    0.18200200
 C                  4.25953600   -2.64326300    1.18721200
 C                  5.26397800   -2.89063300    0.04924500
 C                  5.08265200   -4.28099300   -0.57698300
 C                  3.63758700   -4.49487400   -1.05062700
 C                  2.63160700   -4.25914700    0.08647000
 C                  2.81655300   -2.86265900    0.70375700
 H                  5.77816700   -4.40962200   -1.41621300
 H                  5.13665900   -2.11679000   -0.71841500
 H                  6.28459100   -2.77815600    0.43716000
 H                  4.47881200   -3.33068900    2.01605700
 H                  4.36378000   -1.62243500    1.57548300
 H                  3.41858900   -3.80042200   -1.87451500
 H                  3.51057700   -5.50868800   -1.45076200
 H                  1.60261500   -4.35288500   -0.28093800
 H                  2.77025100   -5.02045800    0.86753400
 H                  5.33799800   -5.05221000    0.16543900
 C                 -2.23261500   -2.14377000    3.63318600
 C                 -3.50784600   -1.36043600    3.98431600
 C                 -3.25328500   -0.33814000    5.10209400
 C                 -2.09821800    0.60688000    4.73930600
 C                 -0.81959600   -0.16939200    4.38515600
 C                 -1.09098500   -1.18385700    3.26227100
 H                 -4.16527600    0.23912200    5.30050700
 H                 -3.86707000   -0.83611800    3.08710200
 H                 -4.30005800   -2.06037800    4.27790400
 H                 -1.93198200   -2.75529700    4.49548700
 H                 -2.41843700   -2.83031300    2.79806600
 H                 -2.39189200    1.22550000    3.87923300
 H                 -1.89245700    1.29647500    5.56765200
 H                 -0.02529900    0.51844500    4.07010900
 H                 -0.45430000   -0.70177300    5.27479400
 H                 -3.00804100   -0.87127700    6.03282600
 H                  2.57899300   -2.10701000   -0.05155300
 H                 -1.37007800   -0.64045100    2.35363100
 H                  1.64214800    2.05007900   -1.03780200

133
7-IMB1  SCF Done:  E(RM06) =  -2704.88886259
 C                 -1.12353500    0.60515100   -0.86678400
 C                 -2.31560800   -0.10151500   -0.97353100
 C                 -5.85925900    1.58006100   -1.10293100
 C                 -6.19715400    2.92430300   -0.88862300
 C                 -6.84095900    0.60535200   -0.85420000
 C                 -7.46931600    3.28674000   -0.43524300
 H                 -5.45640500    3.69604000   -1.08498400
 C                 -8.11243600    0.96111800   -0.40176600
 H                 -6.60043700   -0.44200500   -1.02415300
 C                 -8.43221100    2.30591800   -0.18851100
 H                 -7.70777900    4.33633100   -0.27936200
 H                 -8.85678400    0.18926900   -0.22009400
 H                 -9.42287900    2.58506300    0.16158000
 C                 -4.47731600    1.16993000   -1.56630800
 H                 -3.94299600    2.03622400   -1.97428800
 C                  0.19361700    0.26635100   -1.45218100
 C                  1.11652100    1.47721500   -1.56687400
 H                  0.85265400    2.12102100   -2.42497200
 O                  2.48882100    1.06081800   -1.78633900
 C                 -3.61073900    0.53124200   -0.44529000
 H                 -3.40447600    1.29964100    0.31289900
 H                 -4.22881900   -0.22319800    0.05904500
 H                 -4.56969300    0.43642200   -2.37516100
 C                 -2.37893800   -3.83017900   -1.73933500
 C                 -3.76083400   -3.33310700   -2.30600300
 O                 -3.84724000   -1.99168100   -1.76322900
 O                 -1.64516100   -2.58510700   -1.58420400
 B                 -2.55823500   -1.54103200   -1.48188700
 C                 -3.77830900   -3.20168800   -3.83562200
 H                 -3.77976800   -4.18025900   -4.32812000
 H                 -4.68598100   -2.66751800   -4.13680800
 H                 -2.91657800   -2.63201900   -4.19903800
 C                 -4.97860000   -4.12910100   -1.83969900
 H                 -4.91997100   -5.17017200   -2.17806400
 H                 -5.07627100   -4.12193900   -0.75092700
 H                 -5.88934900   -3.69023800   -2.26280500
 C                 -2.48622300   -4.46229700   -0.34471900
 H                 -1.47808000   -4.59787900    0.06195600
 H                 -3.04688000   -3.82065700    0.34315200
 H                 -2.97370900   -5.44279000   -0.37937500
 C                 -1.58792000   -4.75176000   -2.66596400
 H                 -2.13540000   -5.68345100   -2.85065400
 H                 -1.37474300   -4.27773000   -3.62746400
 H                 -0.63128500   -5.01256100   -2.19889600
 C                 -1.42375200    4.22136200    0.39381800
 C                 -0.87668200    3.46680700    1.68106500
 O                 -0.98647100    2.06065900    1.30908200
 O                 -1.36184800    3.19642400   -0.64157800
 B                 -1.17029000    1.96773400   -0.05328600
 C                  0.60424700    3.73397800    1.98114600
 H                  0.76411100    4.76740500    2.30752900
 H                  0.92804500    3.06969900    2.79015100
 H                  1.24377500    3.54314400    1.11450800
 C                 -1.69674800    3.68781200    2.95256400
 H                 -1.68196300    4.74282500    3.24903900
 H                 -2.73709500    3.37628100    2.82911900
 H                 -1.26453700    3.10391300    3.77254000
 C                 -2.88960900    4.65688100    0.50129900
 H                 -3.21835700    5.03656500   -0.47210300
 H                 -3.54384600    3.82510800    0.77715000
 H                 -3.01738700    5.45779400    1.23753000
 C                 -0.57384300    5.40667400   -0.06595400
 H                 -0.55790600    6.19556000    0.69463800
 H                  0.45548200    5.11216300   -0.28485400
 H                 -1.00391200    5.83021200   -0.98028400
 C                  5.65968500    2.64652800   -1.39666900
 C                  4.74556100    3.51330000   -0.44270900
 O                  3.40523400    3.11026300   -0.85092200
 O                  4.83039500    1.47616100   -1.64281300
 B                  3.51967100    1.86265300   -1.43648000
 C                  4.89401500    3.14235400    1.03798400
 H                  5.85892300    3.46843400    1.44067800
 H                  4.10136300    3.63434400    1.61179000
 H                  4.80178700    2.06173400    1.19150300
 C                  4.87335400    5.02402100   -0.62105300
 H                  5.89105900    5.35861600   -0.38928800
 H                  4.62859100    5.33481600   -1.63995000
 H                  4.18764500    5.53650900    0.06292500
 C                  5.91246000    3.30939200   -2.75710000
 H                  6.37336300    2.57782000   -3.42930400
 H                  4.97840000    3.64901800   -3.21738000
 H                  6.58790000    4.16705000   -2.67047200
 C                  6.98050400    2.18762000   -0.78430300
 H                  7.60931700    3.04623800   -0.52242900
 H                  6.82404100    1.58382500    0.11340600
 H                  7.53017700    1.57768600   -1.50979500
 C                  0.18678600   -0.47220200   -2.79922700
 H                 -0.16240000   -1.50178600   -2.73248000
 H                 -0.46441100    0.04559600   -3.53075100
 H                  1.19960500   -0.49202800   -3.21915600
 C                  1.72468100   -2.02121000    1.43356800
 C                  3.16899100   -3.36999400    2.54716300
 C                  2.10468500   -3.14962800    3.36345800
 N                  1.23209800   -2.32721900    2.66657600
 H                  4.06330500   -3.95294700    2.70371700
 H                  1.90357400   -3.50226600    4.36309500
 N                  2.92101500   -2.67235500    1.37530800
 Cu                 0.93853300   -0.89893500    0.03029300
 C                  5.21104100   -2.12668600    0.56029800
 C                  6.11071700   -2.07753300   -0.68558800
 C                  6.18156900   -3.44105900   -1.38937800
 C                  4.77937400   -3.97028500   -1.72571500
 C                  3.88069000   -4.02582100   -0.48013200
 C                  3.81135100   -2.64883900    0.19995700
 H                  6.78426300   -3.36272600   -2.30318600
 H                  5.71869000   -1.32196300   -1.38005200
 H                  7.11601800   -1.74523200   -0.39684800
 H                  5.66491200   -2.78568200    1.31359800
 H                  5.12434000   -1.13009200    1.01084600
 H                  4.31378500   -3.31371700   -2.47484900
 H                  4.84411100   -4.96778900   -2.17802300
 H                  2.86783000   -4.35034000   -0.74952800
 H                  4.27963700   -4.76302800    0.23114400
 H                  6.69359200   -4.16206600   -0.73458800
 C                 -0.99992900   -2.99563100    3.54165600
 C                 -2.34522500   -2.46530700    4.06304600
 C                 -2.15447300   -1.51449400    5.25428600
 C                 -1.20177500   -0.36370500    4.89912200
 C                  0.14707500   -0.88533700    4.37839900
 C                 -0.05735800   -1.83442700    3.18606100
 H                 -3.12437900   -1.11570900    5.57763400
 H                 -2.86107200   -1.93141500    3.25205700
 H                 -2.98837100   -3.30859000    4.34412500
 H                 -0.53264600   -3.62330400    4.31336100
 H                 -1.14911000   -3.62723400    2.65754100
 H                 -1.66563400    0.26581400    4.12689800
 H                 -1.03478400    0.27909600    5.77260700
 H                  0.79176800   -0.05189500    4.07282100
 H                  0.66885500   -1.42125100    5.18385700
 H                 -1.74392600   -2.07672400    6.10625900
 H                  3.33829300   -1.94146700   -0.48917200
 H                 -0.49275400   -1.26920300    2.35579200
 H                  1.08970100    2.10283300   -0.67111000

133
7-TSB1  SCF Done:  E(RM06) =  -2704.87035165
 C                  1.19077400   -0.54877700   -1.10402800
 C                  2.24783200    0.37706100   -0.93695800
 C                  5.98852100   -0.82814200   -1.15048500
 C                  6.46748200   -2.14623200   -1.19125000
 C                  6.84157100    0.16575900   -0.63939700
 C                  7.75018500   -2.46547700   -0.73542300
 H                  5.82907500   -2.93033400   -1.59238600
 C                  8.12278100   -0.14670500   -0.18218500
 H                  6.49337700    1.19600100   -0.60770700
 C                  8.58350800   -1.46651300   -0.22729700
 H                  8.09881900   -3.49467700   -0.78193100
 H                  8.76515100    0.64093000    0.20508700
 H                  9.58230600   -1.71129500    0.12550700
 C                  4.59210800   -0.47342100   -1.61387800
 H                  4.17933500   -1.28844800   -2.22095300
 C                 -0.00333000   -0.38048800   -1.86235200
 C                 -0.94922700   -1.49560800   -1.99683600
 H                 -1.41672300   -1.56325800   -2.98270000
 O                 -2.16846500   -1.29777000   -1.03966600
 C                  3.60240800   -0.15949900   -0.45433000
 H                  3.48519000   -1.07295300    0.14823700
 H                  4.09762300    0.56509500    0.20532900
 H                  4.63585200    0.41586600   -2.25323300
 C                  1.73605100    4.14094700   -1.09957900
 C                  3.23365400    3.95640400   -1.54812000
 O                  3.49265700    2.58560700   -1.18542200
 O                  1.20755600    2.79845200   -1.21647700
 B                  2.27080600    1.88700400   -1.15522300
 C                  3.42835200    4.07197000   -3.06848400
 H                  3.31408300    5.10344000   -3.42030900
 H                  4.43939200    3.73536000   -3.32329200
 H                  2.71801200    3.43964300   -3.61142800
 C                  4.24376000    4.85508800   -0.83345500
 H                  4.04348500    5.91432400   -1.03412900
 H                  4.23272700    4.69779400    0.24838700
 H                  5.25448200    4.63178100   -1.19435500
 C                  1.59924100    4.56276000    0.37081500
 H                  0.54938500    4.48116900    0.67190300
 H                  2.18946700    3.91519700    1.02720700
 H                  1.91849400    5.59926500    0.52851800
 C                  0.90822800    5.07573800   -1.98172300
 H                  1.32158700    6.09145800   -1.97548600
 H                  0.86511500    4.72464200   -3.01607100
 H                 -0.11868500    5.13140500   -1.60225800
 C                  1.92679200   -4.19582600   -0.15132500
 C                  1.12470000   -3.67581200    1.10898300
 O                  1.10339300   -2.23252300    0.90264200
 O                  1.76285700   -3.10590300   -1.10533100
 B                  1.36939500   -1.97053600   -0.42750000
 C                 -0.33887800   -4.13606600    1.14070000
 H                 -0.41943500   -5.21051900    1.33749900
 H                 -0.86241100   -3.60203900    1.94130300
 H                 -0.85126300   -3.91624400    0.19910900
 C                  1.78464500   -3.96648300    2.45566900
 H                  1.86769300   -5.04643500    2.62380000
 H                  2.78280300   -3.52672600    2.52396800
 H                  1.17410800   -3.54834200    3.26364200
 C                  3.43184200   -4.35532000    0.09522800
 H                  3.92802800   -4.55511600   -0.86036000
 H                  3.87449500   -3.45058700    0.52191600
 H                  3.64126900   -5.19424800    0.76772700
 C                  1.37720500   -5.47359500   -0.78572700
 H                  1.44374900   -6.31602600   -0.08764500
 H                  0.33554500   -5.36263000   -1.09760300
 H                  1.96922600   -5.72496200   -1.67264600
 C                 -5.35919200   -2.86739500   -0.62412600
 C                 -4.55584100   -3.96034400   -1.43619000
 O                 -3.38438700   -3.21283500   -1.88954900
 O                 -4.29638300   -1.97509300   -0.16779500
 B                 -3.24292500   -2.14277700   -1.03874800
 C                 -4.03948800   -5.10831500   -0.56100300
 H                 -4.85483700   -5.76350800   -0.23675800
 H                 -3.33053300   -5.70832100   -1.14135800
 H                 -3.52093200   -4.73568400    0.32866200
 C                 -5.27589500   -4.51702800   -2.66110400
 H                 -6.19728300   -5.03321400   -2.36865400
 H                 -5.52871200   -3.73097000   -3.37716700
 H                 -4.63106900   -5.24266300   -3.16902200
 C                 -6.29674700   -2.02838700   -1.50102400
 H                 -6.66671700   -1.17888400   -0.91693100
 H                 -5.77845100   -1.63369900   -2.38166500
 H                 -7.16035000   -2.60991000   -1.84033900
 C                 -6.10965600   -3.39224500    0.59642700
 H                 -6.87512000   -4.11795800    0.29920700
 H                 -5.43673100   -3.86950700    1.31340900
 H                 -6.61327400   -2.56238000    1.10458200
 C                 -0.16957800    0.75766400   -2.85269400
 H                 -0.48284500    1.71492400   -2.42164700
 H                  0.79152800    0.97113400   -3.35300200
 H                 -0.90097100    0.48920400   -3.62906500
 C                 -1.86266000    1.70027900    1.41730800
 C                 -2.49396000    3.63559600    2.41237700
 C                 -1.58214800    3.03709200    3.22340500
 N                 -1.20983600    1.85455000    2.60204300
 H                 -3.03013900    4.56495200    2.52597500
 H                 -1.17594400    3.35079600    4.17238000
 N                 -2.65455400    2.80483800    1.31379000
 Cu                -1.67198800    0.28976200    0.10867500
 C                 -5.05248300    2.99268900    0.68882600
 C                 -6.02673700    3.21094400   -0.47964100
 C                 -5.72881700    4.51899400   -1.22750900
 C                 -4.26719300    4.57181000   -1.69637300
 C                 -3.28879500    4.35957800   -0.52976600
 C                 -3.59421400    3.04425400    0.20313700
 H                 -6.40485500    4.62612700   -2.08528100
 H                 -5.94592200    2.36600700   -1.17913800
 H                 -7.05752600    3.20976300   -0.10399900
 H                 -5.20835400    3.77284400    1.44708800
 H                 -5.24085600    2.02728500    1.17487700
 H                 -4.09995200    3.79190600   -2.45353800
 H                 -4.05506900    5.53174000   -2.18318600
 H                 -2.25402900    4.34214900   -0.89221000
 H                 -3.37330300    5.19904000    0.17441900
 H                 -5.92722900    5.37128500   -0.56071300
 C                  1.15932200    1.46125000    3.26583700
 C                  2.13565200    0.42431100    3.84389000
 C                  1.65107600   -0.12212800    5.19487700
 C                  0.23188400   -0.69875900    5.08376100
 C                 -0.75375800    0.33060400    4.50869500
 C                 -0.25690400    0.87459200    3.15841900
 H                  2.34267400   -0.89122000    5.56205500
 H                  2.23704900   -0.40432700    3.12972800
 H                  3.13045700    0.87528500    3.94688600
 H                  1.13931200    2.35016000    3.91230700
 H                  1.48975100    1.78362100    2.27184700
 H                  0.25038400   -1.58371300    4.43170400
 H                 -0.12345600   -1.03837700    6.06484500
 H                 -1.74814600   -0.11528100    4.37910900
 H                 -0.86322600    1.16242000    5.21851700
 H                  1.65627400    0.68805000    5.93944200
 H                 -3.42164900    2.21067400   -0.48650200
 H                 -0.23975700    0.05766000    2.43001300
 H                 -0.56180100   -2.47359800   -1.71035400

64
LCu-OBpin   SCF Done:  E(RM06) =  -1379.08989275
 O                  1.26074200   -1.45828600   -1.01442700
 C                  4.77409600   -1.72431800   -0.42325900
 C                  4.28489300   -0.91192800    0.83824500
 O                  2.96574900   -0.48998700    0.43527400
 O                  3.53830100   -2.23958000   -0.95585800
 B                  2.49310100   -1.39401500   -0.54080300
 C                  4.12502100   -1.79149700    2.08847500
 H                  5.09146700   -2.10515700    2.49920600
 H                  3.59670300   -1.22075700    2.86065100
 H                  3.53530000   -2.68844700    1.86966200
 C                  5.12032700    0.32215400    1.17941000
 H                  6.15288700    0.04668800    1.42524100
 H                  5.13969300    1.03817000    0.35320900
 H                  4.69288700    0.82859600    2.05289100
 C                  5.40183700   -0.82920100   -1.50370400
 H                  5.52738700   -1.41475000   -2.42125900
 H                  4.75671100    0.02528800   -1.73592300
 H                  6.38528800   -0.44900200   -1.20504800
 C                  5.70953400   -2.89469200   -0.11914600
 H                  6.63784700   -2.54894200    0.35109500
 H                  5.23833500   -3.62849900    0.54042800
 H                  5.97700700   -3.40615500   -1.05122300
 C                 -1.79063200    0.52825600   -0.06513300
 C                 -3.92389100    1.04696700    0.48852900
 C                 -3.21617400    2.20735500    0.45850100
 N                 -1.91514800    1.87169000    0.11783100
 H                 -4.96449600    0.86558800    0.70835600
 H                 -3.52655200    3.22335200    0.64702500
 N                 -3.03720900    0.03128300    0.16611300
 Cu                -0.20633300   -0.45263100   -0.53251200
 C                 -3.89647200   -1.94486800    1.41207400
 C                 -4.22799400   -3.44172300    1.30054600
 C                 -5.22214200   -3.71782600    0.16283800
 C                 -4.71057300   -3.15746100   -1.17278300
 C                 -4.38256500   -1.65940300   -1.06865100
 C                 -3.38313800   -1.39938200    0.06985700
 H                 -5.40461100   -4.79630400    0.07467700
 H                 -3.30115400   -4.00440100    1.11765500
 H                 -4.62942000   -3.80056100    2.25637400
 H                 -4.79922500   -1.39233900    1.70771100
 H                 -3.14181200   -1.77158900    2.18919700
 H                 -3.80576300   -3.70501000   -1.47403900
 H                 -5.45243100   -3.31679400   -1.96509700
 H                 -3.96493500   -1.28741000   -2.01247600
 H                 -5.30595200   -1.09493800   -0.87766800
 H                 -6.18921400   -3.25240200    0.40457400
 C                 -1.08536600    3.83084800   -1.17197200
 C                  0.09120800    4.80548200   -1.34067800
 C                  0.42427300    5.52329500   -0.02435600
 C                  0.68843900    4.51846700    1.10702000
 C                 -0.48773800    3.54490400    1.28442900
 C                 -0.80517700    2.83019900   -0.03882600
 H                  1.29552600    6.17639000   -0.16040600
 H                  0.97481500    4.24851200   -1.68467300
 H                 -0.14581500    5.53405100   -2.12585500
 H                 -1.99871300    4.39654100   -0.94035000
 H                 -1.27162600    3.28386700   -2.10452800
 H                  1.59921800    3.94596200    0.87936600
 H                  0.87545700    5.04438500    2.05141500
 H                 -0.26087100    2.79918700    2.05627600
 H                 -1.37469900    4.10037700    1.62025600
 H                 -0.41737800    6.17340700    0.25717300
 H                 -2.43634700   -1.89348300   -0.17402400
 H                  0.05420700    2.21118400   -0.31902800


69
E-P1   SCF Done:  E(RM06) =  -1325.80276047
 C                  0.37885200   -1.64431700   -0.20898200
 C                 -0.53781800   -0.66381000    0.02293700
 C                  0.19578900    3.14382900   -0.52270100
 C                  1.44580700    3.66583100   -0.88592500
 C                 -0.68859800    3.97559400    0.18306900
 C                  1.80624200    4.97424800   -0.55104300
 H                  2.14027800    3.04272100   -1.44515600
 C                 -0.33392600    5.28293800    0.52054100
 H                 -1.66857700    3.59584300    0.46525500
 C                  0.91779400    5.78757900    0.15561100
 H                  2.77981000    5.35791700   -0.84649400
 H                 -1.03659700    5.90983800    1.06421900
 H                  1.19474400    6.80604800    0.41559600
 C                 -0.18612700    1.71774300   -0.86128800
 H                  0.46559300    1.33718100   -1.65662400
 C                  0.03186800   -3.03430700   -0.61089100
 C                  0.99258600   -3.94890800   -0.85266600
 H                  0.73914500   -4.96487600   -1.14595200
 C                 -0.08663600    0.76021200    0.35788600
 H                  0.94181400    0.76851000    0.73508000
 H                 -0.70919600    1.16775900    1.16753500
 H                 -1.21084300    1.68844600   -1.24924600
 C                 -4.21087500   -0.66750600    0.96612300
 C                 -4.30592000   -0.42156000   -0.59439800
 O                 -2.90451500   -0.23720900   -0.97400100
 O                 -2.83176400   -1.12168600    1.13721500
 B                 -2.11226600   -0.73783500    0.03068600
 C                 -4.82690300   -1.62857800   -1.38298200
 H                 -5.89498500   -1.78998900   -1.20225800
 H                 -4.68698900   -1.44225100   -2.45315600
 H                 -4.29212100   -2.54784700   -1.12718700
 C                 -5.07683200    0.83146600   -1.00600100
 H                 -6.12566900    0.76105900   -0.69642500
 H                 -4.64714700    1.73827000   -0.57287700
 H                 -5.05423500    0.93441900   -2.09637700
 C                 -4.35191000    0.60975100    1.80270200
 H                 -4.10325400    0.38309000    2.84480800
 H                 -3.67200000    1.39598600    1.45853100
 H                 -5.37472700    0.99979900    1.77233000
 C                 -5.14397900   -1.74706700    1.51065600
 H                 -6.19246900   -1.46065600    1.37092500
 H                 -4.98070200   -2.71315400    1.02664800
 H                 -4.97010700   -1.87345300    2.58481200
 C                  4.11940500   -0.87273300   -0.49744200
 C                  3.94633900   -1.15236700    1.04975400
 O                  2.49429700   -1.15239900    1.21360200
 O                  2.83245900   -1.30014800   -1.04547200
 B                  1.92136900   -1.35013200   -0.01936400
 C                  4.43162800   -2.53952700    1.48805600
 H                  5.52346500   -2.61391000    1.44941900
 H                  4.11388200   -2.71686100    2.52094200
 H                  4.00738300   -3.33461100    0.86638700
 C                  4.53340800   -0.08455100    1.97069900
 H                  5.61989300   -0.01682300    1.84440700
 H                  4.09912700    0.90084000    1.78386200
 H                  4.33209600   -0.34931800    3.01448800
 C                  4.27150000    0.61256200   -0.84515300
 H                  4.19945100    0.73231900   -1.93159100
 H                  3.48648400    1.22045300   -0.38516000
 H                  5.24311900    1.00234100   -0.52344700
 C                  5.22235800   -1.67782000   -1.18221400
 H                  6.20484400   -1.41656000   -0.77296300
 H                  5.07484800   -2.75483200   -1.06952100
 H                  5.23262700   -1.44866900   -2.25341800
 C                 -1.41423000   -3.44379800   -0.76639500
 H                 -1.96834500   -3.33752500    0.17271100
 H                 -1.92152100   -2.82952100   -1.52034800
 H                 -1.48976600   -4.48832800   -1.08495700
 H                  2.05239300   -3.72168500   -0.79187500


94
3b-TSB1   SCF Done:  E(RM06) =  -2071.09478549
 C                 -2.03282800    0.09022700    1.82944300
 C                 -2.35167800   -0.41567100    0.66070400
 C                 -6.20721300    0.30843500    0.47684500
 C                 -6.62828600    1.36610400   -0.34397100
 C                 -7.10309100   -0.74646100    0.70963300
 C                 -7.90257200    1.37076600   -0.91624900
 H                 -5.95066000    2.19682100   -0.53119000
 C                 -8.37859200   -0.74693700    0.14009900
 H                 -6.79760800   -1.57307600    1.34803800
 C                 -8.78330700    0.31270000   -0.67622000
 H                 -8.20898700    2.20299700   -1.54550000
 H                 -9.05771300   -1.57284300    0.33766600
 H                 -9.77684500    0.31596500   -1.11727300
 C                 -4.81358200    0.29092300    1.06674800
 H                 -4.82594300   -0.22977200    2.03208300
 O                  0.21267300   -1.45082400    0.93972300
 C                 -1.59019800    0.20358100    3.06660600
 C                 -1.38020100   -1.13443900    3.78049000
 H                 -0.68363700   -1.01412800    4.61862900
 H                 -2.30176700   -1.59233000    4.15085100
 O                 -0.84882400   -2.09344000    2.82983900
 C                  0.29601100   -1.61121800    2.23838800
 O                  1.29902000   -1.37139400    2.90034600
 C                 -1.11707500    1.46796200    3.73999500
 H                 -1.24123100    2.33680400    3.08564000
 H                 -1.67824700    1.66336400    4.66498800
 H                 -0.05735600    1.39252700    4.02129000
 C                 -3.78797300   -0.39408600    0.14339100
 H                 -4.09956700   -1.42922100   -0.04687100
 H                 -3.80323800    0.10077500   -0.83943500
 H                 -4.48222600    1.31776000    1.26689800
 C                 -1.46100100   -2.93789100   -1.84596400
 C                 -0.40608400   -1.84052200   -2.28071700
 O                 -0.67182200   -0.75921100   -1.34931900
 O                 -1.71908800   -2.61734000   -0.46396200
 B                 -1.30910500   -1.29627700   -0.20577500
 C                  1.04799200   -2.30786500   -2.11293600
 H                  1.29883100   -3.09367900   -2.83467500
 H                  1.72102700   -1.46233600   -2.29427500
 H                  1.23811500   -2.68793000   -1.10599600
 C                 -0.59020800   -1.29266100   -3.69751000
 H                 -0.46733800   -2.08340500   -4.44692300
 H                 -1.57434700   -0.83651700   -3.83197300
 H                  0.16619100   -0.52397400   -3.89516400
 C                 -2.79511500   -2.82996100   -2.60243600
 H                 -3.52617300   -3.49413900   -2.12832100
 H                 -3.19649900   -1.81246900   -2.57092100
 H                 -2.69566200   -3.12964200   -3.65192400
 C                 -0.95981900   -4.38259500   -1.92362300
 H                 -0.70661800   -4.66192200   -2.95326500
 H                 -0.08180500   -4.54278000   -1.29252300
 H                 -1.74852600   -5.06041900   -1.57738000
 C                  2.96453000    1.08089400   -0.16829600
 C                  5.00226000    1.96324000   -0.60697300
 C                  4.08472500    2.95340100   -0.76784100
 N                  2.84476000    2.39610800   -0.49553500
 H                  6.07498800    1.97591700   -0.72085000
 H                  4.21073600    3.98762500   -1.04799700
 N                  4.30019700    0.82549900   -0.24167500
 Cu                 1.58118200   -0.18415700    0.29492800
 C                  5.62992100   -1.05944600   -1.18369000
 C                  6.21598900   -2.44585200   -0.87087700
 C                  7.13701500   -2.40610000    0.35750600
 C                  6.41612200   -1.81534200    1.57826100
 C                  5.82616300   -0.42917700    1.27305900
 C                  4.90356700   -0.49009200    0.04524600
 H                  7.50291000   -3.41480800    0.58725200
 H                  5.39316800   -3.15182300   -0.68589600
 H                  6.76022400   -2.82046600   -1.74658800
 H                  6.44012600   -0.37809300   -1.47900100
 H                  4.93148600   -1.11578000   -2.02795600
 H                  5.60560800   -2.49189700    1.88594700
 H                  7.10313000   -1.74188900    2.43031700
 H                  5.26187700   -0.05093200    2.13435400
 H                  6.64223300    0.28178100    1.08112100
 H                  8.02190800   -1.79443900    0.12674000
 C                  1.53658300    4.29076900    0.44433900
 C                  0.18630200    5.02335400    0.39076700
 C                 -0.14670300    5.49124200   -1.03354700
 C                 -0.10696800    4.32137800   -2.02786300
 C                  1.24198800    3.58540200   -1.98242000
 C                  1.56081300    3.12083700   -0.55211200
 H                 -1.13460600    5.96861100   -1.05242300
 H                 -0.60534900    4.34717200    0.74454500
 H                  0.20347600    5.87586000    1.08095500
 H                  2.34330600    4.99505300    0.19839800
 H                  1.73332800    3.91318800    1.45537700
 H                 -0.91245800    3.61259900   -1.78747500
 H                 -0.29612300    4.67787400   -3.04796100
 H                  1.23225200    2.71835100   -2.65439200
 H                  2.03798400    4.25766500   -2.33187200
 H                  0.57975200    6.25695100   -1.34395700
 H                  4.05051000   -1.13741900    0.27897500
 H                  0.81329900    2.38143500   -0.24633000

94
4b-IMB1   SCF Done:  E(RM06) =  -2071.10742403
 C                 -0.31040900   -0.92148300    1.73908600
 C                 -0.72861800   -1.50664300    0.60345500
 C                 -4.60773800   -0.87189200    0.68688200
 C                 -5.17349900    0.06145700   -0.19486600
 C                 -5.40540800   -1.94279400    1.11911400
 C                 -6.49331500   -0.06913200   -0.63373800
 H                 -4.57422900    0.90328800   -0.53663000
 C                 -6.72530100   -2.07861700    0.68332600
 H                 -4.98733100   -2.67539000    1.80665600
 C                 -7.27481800   -1.14131300   -0.19583500
 H                 -6.91196000    0.66879700   -1.31390600
 H                 -7.32574700   -2.91468300    1.03376700
 H                 -8.30296100   -1.24366400   -0.53337300
 C                 -3.16628600   -0.74848900    1.13325800
 H                 -3.06416500   -1.12250400    2.15899800
 O                  1.32075200   -3.15733000    0.54039800
 C                  0.08994300   -1.02675200    3.00023300
 C                  0.05070100   -2.45657900    3.55182800
 H                  0.87779200   -2.60195100    4.25720000
 H                 -0.88853800   -2.69462900    4.06271100
 O                  0.15446000   -3.39003900    2.46831800
 C                  1.38782100   -3.31048000    1.83123100
 O                  2.42508200   -3.43115200    2.46109800
 C                  0.64336000    0.05203900    3.88994100
 H                  0.62109900    1.02985800    3.39944500
 H                  0.06522600    0.12828100    4.82183500
 H                  1.67989900   -0.16957900    4.18076000
 C                 -2.20123600   -1.52345600    0.21721500
 H                 -2.49239900   -2.58250800    0.18798800
 H                 -2.31277100   -1.17971900   -0.81949500
 H                 -2.87490900    0.30995800    1.15413400
 C                  1.20083000    2.18308700   -0.10168900
 C                  1.62328500    4.37847300   -0.44948500
 C                  2.82119400    3.74077700   -0.35808700
 N                  2.54349100    2.39980900   -0.14817400
 H                  1.39375700    5.41963100   -0.61573000
 H                  3.82636600    4.12618800   -0.42746000
 N                  0.64446800    3.40998400   -0.29151500
 Cu                 0.32670400    0.45345200    0.27051400
 C                 -1.22675100    4.53567200    0.89948500
 C                 -2.74618200    4.76740200    0.89820100
 C                 -3.22543700    5.37028300   -0.43053400
 C                 -2.78932300    4.50876400   -1.62498500
 C                 -1.26979500    4.27551700   -1.63049000
 C                 -0.80807900    3.66607400   -0.29736000
 H                 -4.31715100    5.48012200   -0.42321600
 H                 -3.25739200    3.80843800    1.06843300
 H                 -3.01863100    5.42035300    1.73638500
 H                 -0.70727500    5.50231900    0.84480400
 H                 -0.90990600    4.05085400    1.83136000
 H                 -3.30431700    3.53785000   -1.58136900
 H                 -3.09083700    4.98019500   -2.56835500
 H                 -0.98175100    3.61282700   -2.45602800
 H                 -0.75659500    5.23380700   -1.79021000
 H                 -2.80719400    6.38155500   -0.54175400
 C                  4.57477000    1.29975700   -1.09492400
 C                  5.58226500    0.15929300   -0.87634900
 C                  6.28022500    0.27285500    0.48718000
 C                  5.25879000    0.34541300    1.63217400
 C                  4.24682400    1.48184300    1.41685200
 C                  3.55280300    1.33961100    0.05196300
 H                  6.95455600   -0.57962800    0.63721400
 H                  5.05470400   -0.80303600   -0.93584900
 H                  6.32156500    0.16442900   -1.68689600
 H                  5.11365300    2.25626500   -1.14180700
 H                  4.05072600    1.17467700   -2.05039700
 H                  4.71833000   -0.60968400    1.69853000
 H                  5.76939600    0.48557300    2.59304200
 H                  3.49224100    1.47984700    2.21305000
 H                  4.76288400    2.45165400    1.46036400
 H                  6.90624200    1.17770600    0.50027300
 H                 -1.26291800    2.67561600   -0.18641300
 H                  2.98102200    0.40584500    0.03926700
 C                  0.31579900   -3.29788600   -2.48727000
 C                  0.92503300   -1.84167500   -2.58046400
 O                  1.13179500   -1.49439800   -1.19877100
 O                 -0.38027000   -3.26896100   -1.23534900
 B                  0.31714900   -2.37879600   -0.34646800
 C                  2.26409600   -1.75660300   -3.31885900
 H                  2.16460500   -2.08449300   -4.36104300
 H                  2.61817800   -0.71858000   -3.32956800
 H                  3.03040200   -2.36797200   -2.83499800
 C                 -0.05286900   -0.82815500   -3.19943400
 H                 -0.20764800   -1.00594800   -4.26994300
 H                 -1.02775400   -0.86139200   -2.70244100
 H                  0.35579300    0.18264400   -3.08526800
 C                 -0.69022400   -3.64420100   -3.58927700
 H                 -1.06318000   -4.66416300   -3.43791800
 H                 -1.55175700   -2.97074900   -3.57804800
 H                 -0.22694400   -3.60217800   -4.58254900
 C                  1.39615400   -4.39493600   -2.43752400
 H                  1.89614500   -4.52236000   -3.40511800
 H                  2.15148000   -4.18094600   -1.67692000
 H                  0.91815100   -5.34584300   -2.17535300


94
8-TSB1   SCF Done:  E(RM06) =  -2071.0898190 
 C                 -0.74475500   -0.88989300    2.08241800
 C                 -0.99770200   -0.66657600    0.81027900
 C                 -4.90601500   -0.20690900    0.87079100
 C                 -5.45298000    1.08517900    0.90171300
 C                 -5.66023400   -1.23044300    0.27480300
 C                 -6.71106500    1.34937100    0.35436100
 H                 -4.88812900    1.89097800    1.36683200
 C                 -6.91821600   -0.97196400   -0.27400300
 H                 -5.25726500   -2.24087300    0.24665000
 C                 -7.44885700    0.32066700   -0.23698700
 H                 -7.11640600    2.35762700    0.39422100
 H                 -7.48619900   -1.78119600   -0.72671500
 H                 -8.42928200    0.52282300   -0.66071800
 C                 -3.52550300   -0.48203000    1.42522000
 H                 -3.49532000   -1.48530600    1.86820100
 O                  1.17962900   -2.50941500    0.40047100
 C                 -0.40958100   -1.36355500    3.27256300
 C                 -0.30738500   -2.88041900    3.38764800
 H                  0.48199100   -3.15772500    4.09633800
 H                 -1.23961900   -3.36354900    3.69833200
 O                 -0.01557100   -3.43000700    2.08450600
 C                  1.19987100   -3.01268300    1.62170700
 O                  2.22719700   -3.12677600    2.26145700
 C                 -0.05254000   -0.53707000    4.48355700
 H                 -0.13210600    0.53421600    4.27287000
 H                 -0.71542100   -0.76106400    5.33196900
 H                  0.97359200   -0.74802800    4.81833800
 C                 -2.42846000   -0.38766400    0.34208700
 H                 -2.66738900   -1.10023600   -0.45343200
 H                 -2.47348400    0.60870800   -0.12044200
 H                 -3.30114700    0.22745300    2.23164000
 C                  1.90599000    1.86557700   -0.09417500
 C                  2.98628800    3.80444200   -0.54603900
 C                  3.92085900    2.81823100   -0.49247400
 N                  3.24269000    1.64113100   -0.21646500
 H                  3.09173800    4.86113100   -0.73674300
 H                  4.99043400    2.85756300   -0.62866000
 N                  1.76114300    3.20379300   -0.29896600
 Cu                 0.51425000    0.55159400    0.29052100
 C                  0.41819000    4.95152300    0.85921900
 C                 -0.95246700    5.64645400    0.89881300
 C                 -1.31361000    6.26339100   -0.46065100
 C                 -1.24854300    5.21735800   -1.58354800
 C                  0.12046100    4.51968300   -1.62950100
 C                  0.46393100    3.90327200   -0.26409400
 H                 -2.31513400    6.70984400   -0.41838300
 H                 -1.72122800    4.91200600    1.18058200
 H                 -0.95193900    6.41544300    1.68111200
 H                  1.20351500    5.70141800    0.68984000
 H                  0.63517000    4.46747400    1.81965600
 H                 -2.03276000    4.46289900   -1.42377400
 H                 -1.45577700    5.68377200   -2.55455800
 H                  0.13033100    3.73560500   -2.39683600
 H                  0.89456300    5.24995600   -1.90315300
 H                 -0.61272200    7.08096700   -0.68534300
 C                  4.60239600   -0.11568400   -1.34198400
 C                  5.21978500   -1.51320500   -1.16936800
 C                  6.14233900   -1.57831600    0.05717200
 C                  5.40969100   -1.12853400    1.33025000
 C                  4.79939200    0.27279100    1.16327500
 C                  3.87042900    0.31404500   -0.06086800
 H                  6.52736700   -2.59814400    0.18428100
 H                  4.41248000   -2.24994700   -1.05574600
 H                  5.77042400   -1.78561200   -2.07856200
 H                  5.39579400    0.60961400   -1.57141500
 H                  3.89909100   -0.10629900   -2.18366200
 H                  4.60748500   -1.84209100    1.56360800
 H                  6.09569500   -1.12985400    2.18681400
 H                  4.23408100    0.55688100    2.05982300
 H                  5.60187900    1.01368300    1.03721100
 H                  7.01546300   -0.92952100   -0.10972100
 H                 -0.26492700    3.11631800   -0.04008200
 H                  3.03375800   -0.37086400    0.10856600
 C                 -1.02769500   -3.22294900   -2.12957000
 C                 -0.27079900   -1.97105200   -2.73934300
 O                  0.55436200   -1.53720900   -1.63714700
 O                 -1.01392100   -2.95747300   -0.70448500
 B                  0.05962100   -2.09640000   -0.43759800
 C                  0.65133900   -2.29794200   -3.91804600
 H                  0.08239500   -2.69514700   -4.76696800
 H                  1.15588000   -1.38400400   -4.25230000
 H                  1.42069900   -3.02394800   -3.64385700
 C                 -1.19737900   -0.81625900   -3.14742200
 H                 -1.79335000   -1.07094700   -4.03104600
 H                 -1.87898200   -0.53090300   -2.34351400
 H                 -0.58347900    0.05723800   -3.39606300
 C                 -2.47800800   -3.38455100   -2.58493100
 H                 -2.92804800   -4.24634700   -2.07896900
 H                 -3.08291300   -2.50423600   -2.35210600
 H                 -2.53118300   -3.56513700   -3.66502600
 C                 -0.27668500   -4.54733000   -2.34208700
 H                 -0.28563900   -4.86085100   -3.39195000
 H                  0.76404700   -4.47652200   -2.01015900
 H                 -0.76467300   -5.32866600   -1.74920500

94
8-IMB1   SCF Done:  E(RM06) =  2071.11180374
 C                 -1.46136800   -2.04263900   -1.65721400
 C                 -2.08860700   -1.14171000   -0.94638100
 C                 -5.91102300   -0.60430300   -0.32146200
 C                 -6.34063700    0.72132100   -0.15172900
 C                 -6.84030500   -1.54551700   -0.79054200
 C                 -7.65465900    1.09594900   -0.44121200
 H                 -5.63725000    1.46589800    0.21652100
 C                 -8.15587900   -1.17666200   -1.08175000
 H                 -6.52829800   -2.57935000   -0.92490100
 C                 -8.56842800    0.14702100   -0.90802500
 H                 -7.96620600    2.12794000   -0.29818600
 H                 -8.85923400   -1.92402900   -1.44122800
 H                 -9.59245200    0.43568600   -1.13113300
 C                 -4.47669100   -0.99708000   -0.04103000
 H                 -4.43307700   -2.05316800    0.25491200
 O                  1.77353800   -0.92274200   -2.31693200
 C                 -0.75918500   -2.91792000   -2.36178500
 C                  0.06811900   -2.50547500   -3.56343900
 H                  1.09988100   -2.86502800   -3.47721400
 H                 -0.34499100   -2.90985300   -4.49554300
 O                  0.07210300   -1.07530900   -3.78662300
 C                  0.86946100   -0.26743100   -3.08970600
 O                  0.77762600    0.93607300   -3.15763600
 C                 -0.69139500   -4.39974200   -2.05184800
 H                 -1.31768100   -4.65059700   -1.19010900
 H                 -1.03141400   -5.01116900   -2.90200300
 H                  0.33827300   -4.72001300   -1.82784000
 C                 -3.54028600   -0.78414600   -1.25428700
 H                 -3.92984800   -1.36339100   -2.10592800
 H                 -3.59812600    0.27583800   -1.54254000
 H                 -4.08619400   -0.41366100    0.80358500
 C                  4.92005900   -0.12727600   -0.79101400
 C                  4.87158200    0.91035200   -1.98499100
 O                  3.75916700    0.40280500   -2.79258800
 O                  3.53031700   -0.59576300   -0.72963000
 B                  2.98721900   -0.34578800   -1.95699300
 C                  4.48583100    2.32693400   -1.54817200
 H                  5.29568000    2.80645300   -0.98880500
 H                  4.27985300    2.93051800   -2.43806500
 H                  3.58586800    2.32633900   -0.92443200
 C                  6.12018600    0.94749600   -2.85992300
 H                  6.99041800    1.27052200   -2.27780000
 H                  6.33845000   -0.02785700   -3.30174700
 H                  5.97553300    1.66494500   -3.67489200
 C                  5.78260700   -1.35809200   -1.08752700
 H                  5.61326200   -2.10971900   -0.30947100
 H                  5.52754800   -1.80711200   -2.05332300
 H                  6.84815300   -1.10661900   -1.09297900
 C                  5.29159100    0.46723300    0.56366100
 H                  6.29368600    0.90912100    0.52710000
 H                  4.58164000    1.23536700    0.88054500
 H                  5.30106300   -0.32085500    1.32425300
 C                  0.16043000    0.58569300    1.74000600
 C                  1.67610800    0.90059300    3.39544500
 C                  1.31665000    2.12781300    2.93233000
 N                  0.38892300    1.91574700    1.92375000
 H                  2.36678900    0.62081900    4.17574000
 H                  1.63863500    3.11251600    3.23371100
 N                  0.95935000   -0.02797700    2.65645800
 Cu                -0.99352800   -0.27371600    0.41466700
 C                  2.41446400   -2.05514500    2.69126400
 C                  2.41216400   -3.58190500    2.87471700
 C                  1.79416200   -3.99208600    4.22020700
 C                  0.38391800   -3.40776100    4.38695000
 C                  0.37997100   -1.88142600    4.20876900
 C                  0.99559600   -1.48924900    2.85504500
 H                  1.76213700   -5.08594400    4.30312100
 H                  1.83913900   -4.04148600    2.05633600
 H                  3.43765500   -3.96317200    2.79194800
 H                  3.07836900   -1.60094300    3.44046600
 H                  2.80192300   -1.78272000    1.70258500
 H                 -0.28700200   -3.85905100    3.64159100
 H                 -0.02372900   -3.66461500    5.37259800
 H                 -0.64223800   -1.48812800    4.27269500
 H                  0.95731100   -1.41517400    5.01966500
 H                  2.43502700   -3.63219400    5.03892600
 C                 -1.17570800    3.83952700    2.09027600
 C                 -1.91924100    4.91847600    1.28734600
 C                 -0.94820400    5.78233900    0.46908700
 C                 -0.06455500    4.91571200   -0.44054400
 C                  0.68366400    3.83321200    0.35486300
 C                 -0.30085100    2.97655600    1.16589700
 H                 -1.50574900    6.51237200   -0.13131300
 H                 -2.63451300    4.43293100    0.60769500
 H                 -2.50872000    5.54384900    1.96934100
 H                 -0.54029800    4.31923900    2.84799100
 H                 -1.88620200    3.19659500    2.62479800
 H                 -0.69230100    4.43222400   -1.20273400
 H                  0.65863100    5.53954100   -0.98026400
 H                  1.25520500    3.18687700   -0.32234200
 H                  1.40162800    4.31032700    1.03670100
 H                 -0.30995500    6.35895600    1.15497200
 H                  0.36376600   -1.88753900    2.05344300
 H                 -0.95098100    2.43634600    0.46928200

103
9-TSB1  SCF Done:  E(RM06) =  -2076.83248170
 C                 -0.67510500   -0.71159400   -2.59990500
 C                 -1.45106200   -0.03549900   -1.77059200
 C                 -1.72751900    3.85721000   -1.59036100
 C                 -2.38044600    4.38586200   -0.46570800
 C                 -0.78476100    4.66125300   -2.24872200
 C                 -2.10089900    5.67701900   -0.01197100
 H                 -3.11942500    3.77918800    0.05404600
 C                 -0.50166600    5.95335000   -1.79915100
 H                 -0.27224100    4.27115300   -3.12581300
 C                 -1.15912800    6.46629800   -0.67787500
 H                 -2.62247000    6.06854800    0.85813900
 H                  0.22923400    6.56074500   -2.32758900
 H                 -0.94306900    7.47292500   -0.32904300
 C                 -2.00719600    2.44399400   -2.05414800
 H                 -1.85529600    2.36894100   -3.13810000
 C                  0.07016200   -1.38222400   -3.44228400
 C                  1.22702600   -2.29881100   -3.02007100
 H                  0.98849600   -3.29774900   -3.44455400
 H                  2.10774700   -1.95074500   -3.59828400
 O                  1.53465200   -2.38078700   -1.67636400
 C                 -0.16593000   -1.30341900   -4.93934300
 H                 -1.00387200   -0.64575700   -5.18843700
 H                  0.72963100   -0.93036100   -5.45566300
 H                 -0.38013900   -2.30025600   -5.34934800
 C                 -1.10734500    1.39527300   -1.35525200
 H                 -0.05734400    1.61455600   -1.58155300
 H                 -1.23249700    1.49870100   -0.27007700
 H                 -3.05607800    2.19177800   -1.85690000
 C                  2.10647500    0.19472600    1.19393400
 C                  2.57449800    1.88972700    2.62618500
 C                  3.61536400    1.79146700    1.75793500
 N                  3.31284800    0.75366300    0.89000000
 H                  2.41060800    2.56573200    3.45088800
 H                  4.52582600    2.36601200    1.68684300
 N                  1.66153200    0.91005700    2.26613500
 Cu                 1.29074700   -1.33036200    0.31640400
 C                  0.61071500    0.10694400    4.37494600
 C                 -0.73151700   -0.19220600    5.06211200
 C                 -1.64885900    1.03976700    5.07466600
 C                 -1.85137400    1.60132300    3.65932100
 C                 -0.50933200    1.90458300    2.97397700
 C                  0.38427500    0.65405300    2.95600100
 H                 -2.61774100    0.78415600    5.52234900
 H                 -1.23287600   -1.01315200    4.52918400
 H                 -0.55093200   -0.54591500    6.08486100
 H                  1.16896500    0.84830400    4.96403500
 H                  1.22932000   -0.79766900    4.32462700
 H                 -2.40885100    0.87367700    3.05205200
 H                 -2.46018200    2.51345200    3.69322900
 H                 -0.66933900    2.25803400    1.94841200
 H                  0.00185900    2.71140400    3.51757100
 H                 -1.20232600    1.81741500    5.71206600
 C                  4.36134600    1.43063500   -1.26179900
 C                  5.22563700    0.94209900   -2.43517700
 C                  6.57334000    0.38594700   -1.95161100
 C                  6.37700800   -0.71839500   -0.90213100
 C                  5.51430900   -0.23477500    0.27493200
 C                  4.16744800    0.31036700   -0.22700200
 H                  7.14971600    0.00002800   -2.80206300
 H                  4.68221900    0.15615000   -2.97950300
 H                  5.38246700    1.76448400   -3.14430700
 H                  4.84847600    2.29112600   -0.78183100
 H                  3.38114400    1.77062000   -1.61825300
 H                  5.89012300   -1.58451900   -1.37330900
 H                  7.34717600   -1.06834600   -0.52786600
 H                  5.33562800   -1.05232600    0.98456600
 H                  6.04879800    0.55634400    0.81961700
 H                  7.16637200    1.20228100   -1.51288200
 H                 -0.10220900   -0.11989700    2.35277000
 H                  3.60842700   -0.50637700   -0.69505100
 C                  0.78994300   -4.35194200    0.85661100
 H                  0.34589700   -5.21581300    0.33233600
 C                  2.31416200   -4.50254100    0.80354800
 H                  2.63296200   -5.46332100    1.22800200
 H                  2.66770100   -4.44450600   -0.23151600
 H                  2.79797000   -3.69644200    1.37226100
 C                  0.26869300   -4.35368300    2.29176900
 H                  0.69051200   -3.50864900    2.85169700
 H                 -0.82350900   -4.26160400    2.30579200
 H                  0.54155800   -5.28069500    2.81169200
 O                  0.34816900   -3.16803700    0.19965000
 H                  0.79828400   -3.03185400   -0.83882500
 C                 -4.44653700   -2.19188100   -0.87231500
 C                 -4.77674000   -0.82798200   -0.14824000
 O                 -3.50061100   -0.12235300   -0.21698000
 O                 -3.34678900   -1.81827300   -1.75497500
 B                 -2.77133400   -0.67890400   -1.24537900
 C                 -5.79630800    0.03363500   -0.90380400
 H                 -6.80298300   -0.39446000   -0.85121800
 H                 -5.82646900    1.03086800   -0.45167200
 H                 -5.52349900    0.14835200   -1.95814400
 C                 -5.18297200   -0.95279200    1.31808400
 H                 -6.11212600   -1.52554800    1.41746100
 H                 -4.40814900   -1.44129600    1.91450800
 H                 -5.35659700    0.04415400    1.73835500
 C                 -3.90911700   -3.27143600    0.07461000
 H                 -3.53075800   -4.11012200   -0.51925200
 H                 -3.08288800   -2.89458900    0.68573400
 H                 -4.69222400   -3.64983200    0.74039900
 C                 -5.57688500   -2.76233300   -1.72601900
 H                 -6.44873300   -3.00365600   -1.10719400
 H                 -5.88793900   -2.06651500   -2.50949200
 H                 -5.24158100   -3.68671900   -2.20909100

103
9-IMB1   SCF Done:  E(RM06) =  -2076.86282522
 C                  0.30651100    1.07910600    1.93919700
 C                 -0.45143800    1.54335900    0.95088700
 C                 -4.26183100    0.65140800    0.57284700
 C                 -4.87224800   -0.04764500    1.62624900
 C                 -5.06795600    1.46560300   -0.23741500
 C                 -6.24481000    0.05992800    1.86218700
 H                 -4.26352700   -0.68268700    2.26722900
 C                 -6.44095200    1.57758900   -0.00497800
 H                 -4.61312700    2.01536300   -1.05893500
 C                 -7.03501200    0.87398600    1.04612800
 H                 -6.69724500   -0.49373900    2.68141500
 H                 -7.04721900    2.21159800   -0.64752500
 H                 -8.10377100    0.95736700    1.22634900
 C                 -2.76896700    0.55778200    0.34081300
 H                 -2.54045500    0.71713700   -0.71762800
 C                  0.98617800    0.87561500    3.05417500
 C                  1.52059500   -0.46661200    3.52886200
 H                  2.61327100   -0.49668900    3.36780400
 H                  1.37179500   -0.53022100    4.61410300
 O                  0.90119500   -1.62267300    2.98662900
 C                  1.33855500    2.03304700    3.97283300
 H                  0.97970000    2.98724200    3.57735900
 H                  0.90281600    1.88700200    4.97155700
 H                  2.42721700    2.11089100    4.10806000
 C                 -1.96953700    1.57797100    1.18385200
 H                 -2.31597100    2.58440500    0.92180400
 H                 -2.19815900    1.41134700    2.24471800
 H                 -2.42062200   -0.45199900    0.59833100
 C                  1.00594500   -2.28150000   -0.21875900
 C                  2.36735600   -4.07806300   -0.45808200
 C                  1.09106000   -4.50585600   -0.64351500
 N                  0.27279000   -3.39692000   -0.49432200
 H                  3.29958500   -4.62017100   -0.48733800
 H                  0.70603200   -5.48900200   -0.86510600
 N                  2.29786000   -2.71832700   -0.19963800
 Cu                 0.37053300   -0.42449400   -0.03098900
 C                  4.20656800   -2.32196300    1.34514600
 C                  5.38204400   -1.38244500    1.65653300
 C                  6.33355700   -1.25389300    0.45728100
 C                  5.58124600   -0.81432300   -0.80777300
 C                  4.40271200   -1.74990100   -1.12287600
 C                  3.45880400   -1.85407100    0.08576400
 H                  7.13542000   -0.54049000    0.68573000
 H                  4.99146700   -0.38808500    1.91777600
 H                  5.92257500   -1.74950300    2.53774500
 H                  4.58800100   -3.33985400    1.18468100
 H                  3.50523100   -2.36711800    2.18635700
 H                  5.20035100    0.20768200   -0.66772200
 H                  6.26281400   -0.78078000   -1.66669600
 H                  3.84504400   -1.38691000   -1.99444900
 H                  4.78327200   -2.75027000   -1.37309400
 H                  6.81730000   -2.22460000    0.27294800
 C                 -1.64774700   -3.90783500   -1.99303100
 C                 -3.18124900   -3.90667500   -2.09937100
 C                 -3.82602500   -4.73750300   -0.98016300
 C                 -3.36401500   -4.25927900    0.40415500
 C                 -1.83098900   -4.25221900    0.51983700
 C                 -1.19783700   -3.41840700   -0.60675300
 H                 -4.91958200   -4.68316400   -1.05209300
 H                 -3.54668900   -2.87125100   -2.04034900
 H                 -3.48047200   -4.28972100   -3.08278700
 H                 -1.27177200   -4.92701700   -2.15848100
 H                 -1.20497700   -3.27036000   -2.76844100
 H                 -3.74697000   -3.24438800    0.58282800
 H                 -3.78679700   -4.89611900    1.19102100
 H                 -1.51774900   -3.85153900    1.49188900
 H                 -1.45513400   -5.28305200    0.45933800
 H                 -3.55282900   -5.79520600   -1.10963800
 H                  3.02568000   -0.86666100    0.28012300
 H                 -1.50006400   -2.37276100   -0.48803000
 C                  0.26408200    1.25933000   -2.82584600
 H                  0.14928800    2.32353000   -3.06172200
 C                  1.67096800    0.80656200   -3.21948600
 H                  1.86667900    1.01645700   -4.27909500
 H                  2.42214800    1.32616600   -2.61773300
 H                  1.78768400   -0.27362100   -3.06446200
 C                 -0.81469300    0.48173100   -3.57898300
 H                 -0.76715400   -0.58599900   -3.32726100
 H                 -1.81291600    0.85138800   -3.31879100
 H                 -0.68485100    0.58036000   -4.66412900
 O                  0.04639800    1.10748000   -1.41977700
 H                  0.90635800   -1.53860500    2.01352800
 C                  1.55056700    4.17788700   -0.60133900
 C                  0.02393800    4.61028000   -0.58340300
 O                 -0.66161000    3.39607800   -0.89095500
 O                  1.50211400    2.78616700   -0.28467300
 B                  0.14426300    2.26367700   -0.45660300
 C                 -0.44142800    5.10633800    0.80005500
 H                  0.01056700    6.06848700    1.06811500
 H                 -1.52941300    5.23881900    0.78279200
 H                 -0.20333500    4.38395700    1.58702200
 C                 -0.35817900    5.66316900   -1.63023500
 H                  0.18347900    6.60384200   -1.47207900
 H                 -0.15701200    5.31466700   -2.64713000
 H                 -1.43097400    5.87984400   -1.55908300
 C                  2.21356700    4.35481300   -1.98089100
 H                  3.19904500    3.87471200   -1.96342600
 H                  1.62858100    3.88876800   -2.77853000
 H                  2.36068100    5.41126400   -2.23655500
 C                  2.42549800    4.89115200    0.43914500
 H                  2.45032200    5.97545100    0.27273200
 H                  2.07567500    4.70479100    1.45802000
 H                  3.45555600    4.52050600    0.36828700

103
10-TSB1   SCF Done:  E(RM06) =  -2076.84713300
 C                  0.48366700    1.22631700    2.07033800
 C                 -0.25634000    1.31804600    0.98694500
 C                 -4.17445600    1.21144600    1.04497500
 C                 -4.88232800    1.15039100    2.25508000
 C                 -4.81184200    1.78576300   -0.06654500
 C                 -6.18457400    1.64684300    2.35441500
 H                 -4.40682500    0.70593100    3.12721300
 C                 -6.11325700    2.28353300    0.02711500
 H                 -4.28125100    1.83965600   -1.01526300
 C                 -6.80545600    2.21617000    1.23972400
 H                 -6.71480300    1.58572000    3.30183200
 H                 -6.58841400    2.72101700   -0.84773000
 H                 -7.81958000    2.60058700    1.31386900
 C                 -2.75127300    0.70488500    0.94761400
 H                 -2.59412200    0.22987700   -0.02965800
 C                  1.25455400    1.11639900    3.14303100
 C                  1.33882100   -0.17481900    3.94519300
 H                  2.40343500   -0.46400500    4.02820400
 H                  0.99056200   -0.00196400    4.97420500
 O                  0.57183900   -1.26104500    3.44287900
 C                  2.14633600    2.22531100    3.66417500
 H                  2.00354700    3.15665000    3.10971900
 H                  1.93694300    2.43306800    4.72445700
 H                  3.21131900    1.95345000    3.60265900
 C                 -1.69776600    1.82459000    1.11945100
 H                 -1.87736000    2.58696300    0.35250400
 H                 -1.86096900    2.30752800    2.09504800
 H                 -2.58149100   -0.06429500    1.71152100
 C                  0.64096200   -2.35170500   -0.18694600
 C                  1.80159500   -4.29731100   -0.27997600
 C                  0.49690800   -4.58935500   -0.52391300
 N                 -0.19701500   -3.38976100   -0.46460000
 H                  2.66783900   -4.93915900   -0.23701800
 H                  0.01644600   -5.53287800   -0.73086600
 N                  1.87111100   -2.92724400   -0.07734400
 Cu                 0.20325700   -0.45433500    0.06584700
 C                  3.66965900   -2.59450500    1.60718900
 C                  4.93643400   -1.78890100    1.93730900
 C                  5.99026400   -1.91071300    0.82635400
 C                  5.41136200   -1.50638400   -0.53776400
 C                  4.14729700   -2.31210200   -0.87800000
 C                  3.10158900   -2.17926900    0.24009500
 H                  6.86345000   -1.29012500    1.06455700
 H                  4.66733200   -0.73047300    2.06632500
 H                  5.34832600   -2.12781700    2.89599600
 H                  3.91073200   -3.66671600    1.59049700
 H                  2.90145800   -2.44667500    2.37603700
 H                  5.16265100   -0.43532200   -0.52411300
 H                  6.15934400   -1.64533900   -1.32826600
 H                  3.71312100   -1.96941600   -1.82535400
 H                  4.41223600   -3.37094300   -1.00602700
 H                  6.34627700   -2.95051000    0.77591000
 C                 -2.08876600   -3.73373800   -2.04685500
 C                 -3.60151300   -3.53984300   -2.23982500
 C                 -4.40586000   -4.22665800   -1.12599500
 C                 -3.95323300   -3.75240400    0.26308100
 C                 -2.44068800   -3.94245500    0.46218900
 C                 -1.65128700   -3.24386200   -0.65714000
 H                 -5.47755700   -4.03281600   -1.26022700
 H                 -3.83006900   -2.46414700   -2.24292900
 H                 -3.89910500   -3.92676600   -3.22230900
 H                 -1.84230500   -4.79952900   -2.15209600
 H                 -1.52649100   -3.19465400   -2.81941300
 H                 -4.20252900   -2.68818000    0.38323800
 H                 -4.49715900   -4.29181200    1.04832700
 H                 -2.12541900   -3.54444700    1.43468600
 H                 -2.20207800   -5.01524300    0.45896700
 H                 -4.27009300   -5.31589200   -1.19991100
 H                  2.78080600   -1.13358400    0.29745700
 H                 -1.82994100   -2.16551800   -0.59159600
 C                  0.01555100    1.05636900   -3.24470300
 H                  0.14774700    2.10925400   -3.52658000
 C                  1.18212200    0.24043300   -3.79959400
 H                  1.23665300    0.33385700   -4.89160000
 H                  2.12999700    0.58607100   -3.37513500
 H                  1.06198800   -0.82193900   -3.55345300
 C                 -1.33366300    0.57968000   -3.77344800
 H                 -1.51585300   -0.46186000   -3.48019800
 H                 -2.14519800    1.19666900   -3.37191900
 H                 -1.36582700    0.63714100   -4.86828800
 O                 -0.01234300    0.97171400   -1.80345500
 H                  0.59848000   -1.20476000    2.46887500
 C                  2.34388300    3.52832400   -1.01999300
 C                  0.97201900    4.30978600   -0.83504700
 O                 -0.01426800    3.30715100   -1.16557700
 O                  1.95778000    2.13986300   -0.89764700
 B                  0.56459700    2.03632300   -1.06189100
 C                  0.71379900    4.78409600    0.60200900
 H                  1.40803600    5.57976800    0.89464500
 H                 -0.30406800    5.18483800    0.66623400
 H                  0.79685900    3.96361700    1.31738800
 C                  0.77768000    5.49311200   -1.78752100
 H                  1.53379700    6.26800300   -1.61513500
 H                  0.82621200    5.18771300   -2.83605400
 H                 -0.20703500    5.94209500   -1.61455400
 C                  2.95946200    3.70001100   -2.41812900
 H                  3.80558100    3.01132200   -2.52005000
 H                  2.23968200    3.46657200   -3.20916900
 H                  3.33093900    4.71827800   -2.57940400
 C                  3.40705700    3.84172500    0.03414600
 H                  3.70097300    4.89743800   -0.00139600
 H                  3.05772900    3.61097100    1.04300300
 H                  4.30258000    3.23914900   -0.15796800

71
10-IMB1   SCF Done:  E(RM06) =  -1471.97279806
 C                  1.39191800   -0.43385600    2.60727600
 C                  1.39696200   -0.66172600    1.31834700
 C                  4.40416100   -0.76263400   -1.17869600
 C                  5.70336500   -0.48141600   -0.72849400
 C                  4.25901900   -1.59217800   -2.30198500
 C                  6.82170600   -1.01257100   -1.37569900
 H                  5.83759200    0.16314500    0.13791200
 C                  5.37338400   -2.12619200   -2.95308600
 H                  3.26033000   -1.81796000   -2.67127200
 C                  6.66076400   -1.83834100   -2.49145200
 H                  7.81884100   -0.77845300   -1.01039500
 H                  5.23658300   -2.76346800   -3.82357500
 H                  7.52963800   -2.25070200   -2.99817200
 C                  3.19198600   -0.22310200   -0.45103300
 H                  2.38316200   -0.02362300   -1.16675400
 C                  1.32365100   -0.21334400    3.91215600
 C                  1.65835600    1.12035500    4.54619100
 H                  0.81370800    1.43244600    5.18947400
 H                  2.52525800    0.99973600    5.22306400
 O                  1.92853800    2.11332100    3.56225300
 C                  0.89185400   -1.27783600    4.90293500
 H                  0.67601600   -2.22516900    4.39889400
 H                  1.66883400   -1.47081200    5.65917100
 H                 -0.01157500   -0.97497900    5.45572900
 C                  2.65558800   -1.18918200    0.63260300
 H                  2.43435400   -2.15003600    0.14478400
 H                  3.46088200   -1.38381800    1.35851600
 H                  3.43832900    0.73408900    0.02561500
 C                 -1.95546500    0.30377400   -0.44046900
 C                 -4.03587400    0.20214400   -1.33572900
 C                 -3.60722500    1.48768900   -1.44537800
 N                 -2.33588500    1.53071100   -0.89385100
 H                 -4.96452400   -0.25548500   -1.63969400
 H                 -4.09454400    2.35569200   -1.86156000
 N                 -3.01497600   -0.50568100   -0.72015400
 Cu                -0.26585100   -0.18751400    0.41594900
 C                 -4.18616900   -2.28106400    0.57387300
 C                 -4.18746700   -3.78031600    0.91330700
 C                 -4.26212400   -4.64655500   -0.35247900
 C                 -3.13562100   -4.29674600   -1.33652400
 C                 -3.13059300   -2.79875600   -1.68188000
 C                 -3.04970200   -1.94622800   -0.40564400
 H                 -4.21304100   -5.70986600   -0.08553800
 H                 -3.27039300   -4.02516500    1.46863100
 H                 -5.02809000   -4.00509400    1.58139900
 H                 -5.14970400   -2.00824700    0.12077500
 H                 -4.07352900   -1.67798700    1.48333100
 H                 -2.16719500   -4.56712800   -0.89105600
 H                 -3.23345800   -4.88593300   -2.25674500
 H                 -2.28454200   -2.55535000   -2.33661600
 H                 -4.04823000   -2.54653600   -2.23183700
 H                 -5.23414700   -4.48916000   -0.84326600
 C                 -1.14205500    3.28071200   -2.19907900
 C                 -0.24084900    4.52120400   -2.09135900
 C                 -0.87364100    5.60437400   -1.20549000
 C                 -1.23278200    5.05104700    0.18168400
 C                 -2.13725500    3.81207300    0.08125400
 C                 -1.48999300    2.73565200   -0.80438000
 H                 -0.18991500    6.45697800   -1.10591200
 H                  0.73010500    4.22628900   -1.66772100
 H                 -0.03839900    4.91620100   -3.09467300
 H                 -2.06817100    3.54672100   -2.72759200
 H                 -0.64988800    2.49460600   -2.78516500
 H                 -0.30989600    4.78069800    0.71488100
 H                 -1.72990300    5.82111700    0.78461600
 H                 -2.33349400    3.39449200    1.07655600
 H                 -3.10774600    4.10100100   -0.34607000
 H                 -1.78418900    5.98512600   -1.69163100
 H                 -2.09041200   -2.14040400    0.08732700
 H                 -0.56979600    2.38864400   -0.32153400
 H                  2.17316500    2.92263400    4.03897900

95
11-TSB1   SCF Done:  E(RM06) =  -1860.55613351
 C                  1.06828100   -1.31757500   -1.59615200
 C                  0.87146900   -1.41709600   -0.29629700
 C                  4.48316100   -1.08871300    1.23104200
 C                  4.93733700    0.14659500    1.71851300
 C                  5.01262100   -2.25819500    1.79983900
 C                  5.88596100    0.21431800    2.74185500
 H                  4.54633100    1.06570600    1.28635600
 C                  5.96119200   -2.19667900    2.82300000
 H                  4.67829600   -3.22640900    1.43250800
 C                  6.40202000   -0.95865300    3.29893200
 H                  6.22542900    1.18320900    3.10039400
 H                  6.35963800   -3.11595100    3.24564200
 H                  7.14255800   -0.90872900    4.09317400
 C                  3.42449300   -1.16254900    0.15307100
 H                  3.59248000   -2.04339000   -0.47889200
 C                  1.24449200   -1.33068200   -2.90766600
 C                  1.66111200   -2.58991400   -3.64000700
 H                  0.86115100   -2.87939600   -4.34588600
 H                  2.54940100   -2.36277300   -4.25749200
 O                  1.93466700   -3.64480100   -2.72729700
 C                  1.05421200   -0.12094200   -3.79806900
 H                  0.73016500    0.75165000   -3.22312600
 H                  1.98622500    0.14230900   -4.32036100
 H                  0.30021900   -0.31088900   -4.57624700
 C                  1.99356900   -1.24128800    0.72680600
 H                  1.93786400   -2.08429800    1.43047000
 H                  1.79640700   -0.34808500    1.33717800
 H                  3.49912800   -0.28552600   -0.50270100
 H                  2.15243000   -4.42967900   -3.25551400
 C                 -2.73013600   -1.57637700   -2.30656400
 H                 -1.85062600   -2.09873900   -2.71356000
 C                 -3.93025900   -2.52446200   -2.34973700
 H                 -4.14606800   -2.83740900   -3.37926700
 H                 -3.74011500   -3.42669500   -1.75732300
 H                 -4.82263200   -2.03124400   -1.94416200
 C                 -2.97480200   -0.31686000   -3.13124700
 H                 -3.84160500    0.23303700   -2.74295700
 H                 -2.10440300    0.34788300   -3.09386600
 H                 -3.17026300   -0.56912100   -4.18023900
 O                 -2.45205300   -1.17398100   -0.96019700
 H                 -0.18326400   -2.15559200    0.14176200
 C                 -1.03415700   -4.22810300    0.32756400
 H                 -0.87891300   -4.43311700   -0.75137200
 C                  0.18066000   -4.79701100    1.07552000
 H                  0.27748700   -5.88060700    0.92329600
 H                  1.10652700   -4.32550400    0.72705800
 H                  0.08416700   -4.60808000    2.15289600
 C                 -2.31870700   -4.94709600    0.75721900
 H                 -2.48957200   -4.80509700    1.83255900
 H                 -3.18798500   -4.54383300    0.22432800
 H                 -2.26617400   -6.02577400    0.55708000
 O                 -1.16921100   -2.84504300    0.55610000
 H                 -2.09155700   -1.95997400   -0.42460600
 C                 -1.15291000    1.90207400    0.29871600
 C                 -2.29042000    3.51121200    1.42327700
 C                 -1.19814400    4.09851300    0.86802500
 N                 -0.51500600    3.10258100    0.18649000
 H                 -3.07737300    3.92986900    2.03101700
 H                 -0.86029000    5.12262200    0.89936400
 N                 -2.25029900    2.17348600    1.06165100
 Cu                -0.59388400    0.13372700   -0.37670600
 C                 -3.13620600    0.84764600    2.97162600
 C                 -4.15128200   -0.23354500    3.37630900
 C                 -5.58304100    0.15572100    2.97887400
 C                 -5.67614700    0.48519800    1.48148800
 C                 -4.66993500    1.57587900    1.07936000
 C                 -3.24252500    1.15938000    1.46971800
 H                 -6.27822300   -0.65527900    3.23081900
 H                 -3.88207800   -1.17948100    2.88501700
 H                 -4.08848100   -0.41150300    4.45715900
 H                 -3.32387000    1.76487200    3.54794900
 H                 -2.11482300    0.52204000    3.20506300
 H                 -5.47404000   -0.42296600    0.89583400
 H                 -6.69225700    0.80836100    1.22254100
 H                 -4.71372200    1.76250000   -0.00096000
 H                 -4.93527600    2.51630700    1.58234200
 H                 -5.89686600    1.03353400    3.56347800
 C                  0.51741800    4.25468900   -1.76240200
 C                  1.82150100    4.44762900   -2.55321800
 C                  2.96501800    4.93326900   -1.65010100
 C                  3.16805900    3.99053400   -0.45476200
 C                  1.86858600    3.80283200    0.34459200
 C                  0.73376300    3.31003900   -0.56825000
 H                  3.89389900    5.01551400   -2.22852700
 H                  2.10769700    3.49300300   -3.01809700
 H                  1.65220500    5.15692600   -3.37285200
 H                  0.16598000    5.22894300   -1.39494800
 H                 -0.27170400    3.85053400   -2.40890800
 H                  3.51265300    3.01196500   -0.82015100
 H                  3.95462100    4.37399800    0.20689900
 H                  2.01563500    3.08643700    1.16238700
 H                  1.58089500    4.76003100    0.80122000
 H                  2.73250900    5.94294300   -1.28039900
 H                 -2.98039500    0.26595300    0.89673300
 H                  0.99561000    2.31631000   -0.94671300

53
LCu-Oi-Pr   SCF Done:  E(RM06) =  -1086.35692755
 C                  0.04533000   -0.65092900   -0.10676000
 C                  0.79340800   -2.76983300    0.18096400
 C                 -0.56521000   -2.81372800    0.17931900
 N                 -1.00549300   -1.51116900    0.00172400
 H                  1.51966200   -3.56049800    0.28826300
 H                 -1.23911900   -3.64938300    0.28593900
 N                  1.14914100   -1.44177700    0.00409700
 Cu                -0.01562500    1.25535700   -0.34354600
 C                  3.23714500   -1.15063300    1.32112900
 C                  4.66750800   -0.58889900    1.28622900
 C                  5.47899000   -1.18076800    0.12424100
 C                  4.76319900   -0.97350000   -1.21873600
 C                  3.33298900   -1.53744400   -1.19092700
 C                  2.53247400   -0.93145800   -0.02730000
 H                  6.47837400   -0.72856700    0.09298000
 H                  4.62295000    0.50461500    1.17887500
 H                  5.16495800   -0.79013600    2.24314000
 H                  3.27129700   -2.22660900    1.54183500
 H                  2.65373100   -0.67478600    2.11901600
 H                  4.72256800    0.10136400   -1.44717000
 H                  5.32828100   -1.44624600   -2.03155300
 H                  2.81652900   -1.33091000   -2.13657300
 H                  3.37399800   -2.62970300   -1.07589700
 H                  5.62506100   -2.25771900    0.29516100
 C                 -3.18177300   -1.75650600   -1.18678900
 C                 -4.64525200   -1.28566900   -1.21473700
 C                 -5.34270400   -1.52783200    0.13203700
 C                 -4.56870700   -0.87344700    1.28600000
 C                 -3.10513200   -1.34146300    1.32160200
 C                 -2.41869200   -1.09050400   -0.03095700
 H                 -6.36978200   -1.14276000    0.09974500
 H                 -4.67498200   -0.21228800   -1.45189800
 H                 -5.18077200   -1.80033000   -2.02210500
 H                 -3.15346200   -2.84800000   -1.06185800
 H                 -2.68171800   -1.52610600   -2.13569300
 H                 -4.59534000    0.21959200    1.16747600
 H                 -5.04979000   -1.09680900    2.24631100
 H                 -2.55142100   -0.82206200    2.11348900
 H                 -3.06987800   -2.41527700    1.55292700
 H                 -5.41674800   -2.61050800    0.31279900
 H                  2.42266500    0.14553100   -0.19586200
 H                 -2.37764000   -0.01049400   -0.21092600
 C                 -0.58998800    4.08446500    0.04032800
 H                 -1.69766100    3.97803300    0.06912600
 C                 -0.11714600    4.13768300    1.50472500
 H                 -0.58369900    4.96180500    2.06287500
 H                 -0.36051600    3.19770600    2.01735900
 H                  0.97303100    4.26973400    1.54419800
 C                 -0.29557600    5.41966100   -0.66452800
 H                  0.78646800    5.60860500   -0.68093700
 H                 -0.64535700    5.38141100   -1.70342800
 H                 -0.78688300    6.26739500   -0.16746300
 O                 -0.00030000    3.04918800   -0.67538900

30
P2   SCF Done:  E(RM06) =  -579.909456855
 C                  2.50781600   -0.11863100   -0.51735800
 C                  1.40500100   -0.68264100   -0.94567500
 C                 -2.37346400    0.10650100   -0.45020000
 C                 -3.27647400   -0.95395300   -0.62149900
 C                 -2.75113000    1.17258600    0.38013100
 C                 -4.51868800   -0.95092400    0.01726300
 H                 -3.00458200   -1.78740000   -1.26623900
 C                 -3.99224200    1.18061600    1.02105500
 H                 -2.06653000    2.00656900    0.52114700
 C                 -4.88117600    0.11745000    0.84193500
 H                 -5.20515800   -1.78064500   -0.13299700
 H                 -4.26630100    2.01920900    1.65660100
 H                 -5.84874800    0.12312200    1.33721600
 C                 -1.01257300    0.08356200   -1.11309000
 H                 -0.68155200    1.10825500   -1.32198000
 C                  3.60322500    0.47128000   -0.09922800
 C                  4.60039900   -0.21151500    0.81161600
 H                  5.58421700   -0.21670600    0.30980100
 H                  4.72046000    0.40275000    1.72147300
 O                  4.17801800   -1.52796600    1.13080800
 C                  3.96755300    1.88705200   -0.49804500
 H                  3.20982400    2.32487400   -1.15354800
 H                  4.06991300    2.52940700    0.38753400
 H                  4.93212900    1.90951600   -1.02388500
 C                  0.06300700   -0.61710200   -0.24738000
 H                  0.16322900   -0.09520300    0.71094000
 H                 -0.27855000   -1.63783100   -0.02312300
 H                 -1.07930300   -0.43337600   -2.07919700
 H                  4.85274500   -1.90899300    1.71577500
 H                  1.42653900   -1.24551300   -1.88313600

95
12-TSB1   SCF Done:  E(RM06) =  -1908.63169585
 C                  2.20762300   -0.74368800    0.20171700
 C                  4.01840500   -2.05878100    0.56423900
 C                  4.47258400   -0.81045300    0.27676100
 N                  3.35387000   -0.02099200    0.05907600
 H                  4.55739300   -2.96438800    0.79517800
 H                  5.47993800   -0.42967800    0.21012600
 N                  2.63381400   -1.99915700    0.51173200
 Cu                 0.35774200   -0.04726600    0.02474500
 C                  1.98687100   -4.28373800   -0.23095900
 C                  1.02809700   -5.45636900    0.02998400
 C                  1.11385800   -5.94412700    1.48387000
 C                  0.87126600   -4.79439100    2.47288800
 C                  1.82595200   -3.61686600    2.21910300
 C                  1.73036900   -3.13754300    0.76115400
 H                  0.38827000   -6.74936900    1.65548700
 H                 -0.00117600   -5.13590300   -0.18643600
 H                  1.25362300   -6.27617700   -0.66333800
 H                  3.02385100   -4.63244000   -0.12701700
 H                  1.87213600   -3.91055500   -1.25622100
 H                 -0.16669300   -4.44453000    2.37513200
 H                  0.98747100   -5.14563800    3.50573200
 H                  1.59722700   -2.78149500    2.89251500
 H                  2.85802700   -3.92963200    2.43099000
 H                  2.11051900   -6.37386000    1.66410900
 C                  4.08097200    2.24830200    0.78514100
 C                  4.07290300    3.73836500    0.40676300
 C                  4.70066900    3.97529300   -0.97496300
 C                  4.01674900    3.12034300   -2.05217600
 C                  4.02358200    1.62892600   -1.68022700
 C                  3.38504900    1.40963600   -0.29896900
 H                  4.63780800    5.03827600   -1.24039200
 H                  3.03551700    4.10284100    0.40097900
 H                  4.60479500    4.31511700    1.17367600
 H                  5.11948100    1.90788300    0.90089500
 H                  3.57881300    2.09030600    1.74780300
 H                  2.97675100    3.45521200   -2.17626200
 H                  4.50957700    3.25968800   -3.02242400
 H                  3.47996700    1.04142800   -2.43024900
 H                  5.05865100    1.25915300   -1.66535700
 H                  5.77076800    3.72253000   -0.93569400
 H                  0.72683700   -2.73824300    0.58335600
 H                  2.33133800    1.70370500   -0.34761300
 C                 -1.10927400   -0.39749600   -3.40333500
 H                 -1.74284700   -1.28543900   -3.27530400
 C                 -1.82660400    0.60375100   -4.31000600
 H                 -2.03935200    0.16434000   -5.29322800
 H                 -2.77264600    0.91927400   -3.85884300
 H                 -1.20580800    1.49617100   -4.45924800
 C                  0.23236900   -0.83998600   -3.98257500
 H                  0.90342900    0.02098200   -4.09656600
 H                  0.71775300   -1.56644100   -3.32050500
 H                  0.10134200   -1.30459000   -4.96780700
 O                 -0.87501100    0.20319900   -2.11991500
 C                 -3.09720300   -1.77772600   -0.07296300
 C                 -3.99799600   -0.58256400   -0.59921000
 O                 -3.04077500    0.44328100   -0.93430500
 O                 -1.82949400   -1.51709500   -0.70254800
 B                 -1.73527800   -0.12495700   -1.02754400
 C                 -4.76424000   -0.92063100   -1.88897300
 H                 -5.56471200   -1.64846900   -1.71208700
 H                 -5.22075400   -0.00434400   -2.27976100
 H                 -4.09949100   -1.32010000   -2.66130400
 C                 -4.98200800   -0.02825800    0.43418400
 H                 -5.69814900   -0.79606300    0.75134600
 H                 -4.46160000    0.35073900    1.31630100
 H                 -5.55371800    0.79739100   -0.00578200
 C                 -2.90396200   -1.77493400    1.45219100
 H                 -2.15731600   -2.53440400    1.71413100
 H                 -2.54828700   -0.80721100    1.81253000
 H                 -3.83286200   -2.02863900    1.97647600
 C                 -3.56952200   -3.16840100   -0.50867400
 H                 -4.56670300   -3.39159900   -0.11078700
 H                 -3.60005500   -3.26830900   -1.59693100
 H                 -2.87972300   -3.92768500   -0.12167800
 C                 -1.79809700    2.72095600    2.29536600
 C                 -1.66541800    3.55829600    0.97040500
 O                 -0.91168900    2.65788000    0.10931900
 O                 -1.68511100    1.35225600    1.81386100
 B                 -1.05664800    1.35181100    0.56823200
 C                 -3.00611400    3.82206500    0.27188400
 H                 -3.63671700    4.51084700    0.84550800
 H                 -2.81288800    4.27532100   -0.70694800
 H                 -3.55030400    2.88900600    0.10393800
 C                 -0.88794100    4.86709500    1.10632600
 H                 -1.39888100    5.55981800    1.78595200
 H                  0.12716700    4.70387100    1.47835300
 H                 -0.81335300    5.35386600    0.12726800
 C                 -0.63808600    2.94012700    3.27827600
 H                 -0.70113600    2.19202600    4.07635400
 H                  0.33163700    2.82239100    2.78353900
 H                 -0.67534200    3.93323600    3.74001000
 C                 -3.12833200    2.87544700    3.03152600
 H                 -3.26576300    3.90569400    3.38143500
 H                 -3.97842200    2.60971200    2.39831900
 H                 -3.14254200    2.21980200    3.90985600

50
P3   SCF Done:  E(RM06) =  -990.460339236
 C                 -0.69347400    2.16575800    0.14094300
 C                 -0.25008600    0.94720300   -0.09558400
 C                  3.43024000   -0.28886300    0.33989600
 C                  3.74607300   -1.46040800   -0.36620300
 C                  4.47221500    0.59404000    0.65966100
 C                  5.06129200   -1.74159000   -0.74163500
 H                  2.95136900   -2.15928400   -0.61963700
 C                  5.79026100    0.31692400    0.28733800
 H                  4.24808300    1.50578300    1.20981900
 C                  6.08967500   -0.85262700   -0.41561400
 H                  5.28409500   -2.65685100   -1.28484200
 H                  6.58312400    1.01335600    0.54943100
 H                  7.11466500   -1.07131700   -0.70407300
 C                  1.99654300    0.02598700    0.70976300
 H                  1.97304600    0.69146900    1.58144600
 C                 -1.13827300    3.37218200    0.39667000
 C                 -1.70399700    4.27314100   -0.67984100
 H                 -2.74213600    4.53298000   -0.40787600
 H                 -1.13547200    5.21998500   -0.67829700
 O                 -1.64675100    3.64014200   -1.94882700
 C                 -1.12989200    3.96138600    1.79306500
 H                 -0.71829400    3.25799600    2.52207000
 H                 -0.53067400    4.88179500    1.82618500
 H                 -2.14788900    4.22740000    2.10951900
 C                  1.21573200    0.69543000   -0.44751200
 H                  1.70696200    1.63764500   -0.71676200
 H                  1.26820000    0.04129900   -1.32744700
 H                  1.47573000   -0.89614800    0.99297200
 H                 -2.03903500    4.25347300   -2.59110700
 C                 -3.19106800   -1.44253600    0.07635700
 C                 -1.95943500   -2.42823600    0.03997600
 O                 -0.86501700   -1.53920100   -0.34313300
 O                 -2.55600700   -0.16104700    0.36820600
 B                 -1.24083400   -0.25594800   -0.01806200
 C                 -1.59673800   -3.00423500    1.41423000
 H                 -2.33900100   -3.73488400    1.75280400
 H                 -0.62781600   -3.51023600    1.34510000
 H                 -1.51451200   -2.21746300    2.17157700
 C                 -2.05474900   -3.55036400   -0.99043600
 H                 -2.90350700   -4.20771900   -0.77033600
 H                 -2.16865000   -3.16227400   -2.00575000
 H                 -1.14299900   -4.15725700   -0.96062900
 C                 -3.88884800   -1.29064200   -1.28090200
 H                 -4.59901100   -0.45873000   -1.22620600
 H                 -3.17258700   -1.06967100   -2.07928400
 H                 -4.44275400   -2.19555100   -1.55222400
 C                 -4.22164200   -1.72889800    1.16575700
 H                 -4.68465600   -2.71095900    1.01612600
 H                 -3.77785100   -1.70181400    2.16430100
 H                 -5.01502500   -0.97434100    1.12789300

113
13-TSB1   SCF Done:  E(RM06) =  -2294.24579878
 C                 -0.11202200   -0.13322500   -1.80094300
 C                  0.76080000    0.82592400   -1.23022700
 C                  4.58857500   -0.00013900   -1.18526300
 C                  5.02832000   -1.33048500   -1.10177200
 C                  5.43100900    1.00627400   -0.68561200
 C                  6.26764700   -1.64690700   -0.53961100
 H                  4.39203900   -2.12462000   -1.48678900
 C                  6.67094600    0.69589200   -0.12257400
 H                  5.11031400    2.04460000   -0.74442900
 C                  7.09496800   -0.63389500   -0.04738800
 H                  6.58917700   -2.68466600   -0.49055900
 H                  7.30833200    1.49299100    0.25304300
 H                  8.06125000   -0.87754000    0.38710400
 C                  3.22907800    0.34138500   -1.75449600
 H                  2.94166500   -0.40326100   -2.50731000
 C                 -0.73965400   -0.26255500   -2.99125000
 C                 -1.97803800   -1.07907600   -3.23938500
 H                 -1.85199700   -1.67213600   -4.16206200
 H                 -2.16898200   -1.76625200   -2.41384900
 O                 -3.09845600   -0.18130400   -3.41625900
 C                  2.11661100    0.40767700   -0.66966100
 H                  2.05524600   -0.57963400   -0.19537000
 H                  2.44186200    1.12150900    0.09685600
 H                  3.27577600    1.31319300   -2.26182300
 C                 -0.26908400    0.53159900   -4.19315600
 H                  0.72654300    0.95507000   -4.03370200
 H                 -0.24424000   -0.09985200   -5.09391200
 H                 -0.95524400    1.36191900   -4.40460400
 C                 -1.50023700    0.02267900    1.84599200
 C                 -1.75885800    0.42974200    4.06006700
 C                 -3.00072600    0.33243300    3.51687400
 N                 -2.82356000    0.08180200    2.16419000
 H                 -1.45085700    0.61603800    5.07713100
 H                 -3.97496600    0.42132300    3.97193200
 N                 -0.85422700    0.23825400    3.02475100
 Cu                -0.79000000   -0.35936100    0.04395100
 C                  1.11344200    1.61696800    3.67174100
 C                  2.64471200    1.62153900    3.80842000
 C                  3.13811200    0.47575900    4.70434500
 C                  2.62699000   -0.88252400    4.20155700
 C                  1.09552000   -0.89680200    4.07174100
 C                  0.61264300    0.25234700    3.17114900
 H                  4.23474700    0.47471800    4.74522800
 H                  3.09653600    1.52167500    2.81120800
 H                  2.97425700    2.58934800    4.20661200
 H                  0.65829500    1.83590200    4.64794700
 H                  0.78602700    2.40033100    2.97717600
 H                  3.07425300   -1.09818000    3.22059400
 H                  2.94609700   -1.68651400    4.87656700
 H                  0.75082600   -1.85244700    3.65760000
 H                  0.64326900   -0.79321700    5.06818200
 H                  2.78342900    0.63920400    5.73305200
 C                 -4.76649700   -1.34125400    1.53981200
 C                 -5.86370100   -1.55811700    0.48528000
 C                 -6.72360200   -0.29944700    0.29610800
 C                 -5.85625600    0.92292300   -0.04001700
 C                 -4.76052300    1.14743100    1.01463300
 C                 -3.90589700   -0.11827300    1.18406000
 H                 -7.46604800   -0.46485900   -0.49509100
 H                 -5.39315600   -1.82407100   -0.47252300
 H                 -6.48987800   -2.41105700    0.77538000
 H                 -5.22998500   -1.18772800    2.52443900
 H                 -4.12494500   -2.22779000    1.61786300
 H                 -5.38295200    0.77501100   -1.02133000
 H                 -6.47788100    1.82315900   -0.12267700
 H                 -4.11512500    1.98666800    0.72821800
 H                 -5.22368400    1.40681100    1.97728400
 H                 -7.28655600   -0.10225500    1.22061800
 H                  0.99487800    0.08904000    2.15911100
 H                 -3.38537400   -0.31921200    0.24128400
 H                 -3.85062300   -0.73241200   -3.69004800
 C                 -0.38985300   -4.46552500   -1.34898600
 C                  0.90146700   -4.20141400   -0.49439400
 O                  0.96090800   -2.74115900   -0.47101600
 O                 -1.17170900   -3.25249600   -1.10049100
 B                 -0.31217900   -2.24113400   -0.70346400
 C                  0.77781600   -4.66490500    0.96335000
 H                  0.78901400   -5.75753900    1.04375300
 H                  1.62636700   -4.27314600    1.53475100
 H                 -0.14170800   -4.29136200    1.42587800
 C                  2.20059000   -4.73007900   -1.09854600
 H                  2.17281800   -5.82259000   -1.18826900
 H                  2.39200000   -4.30643400   -2.08778600
 H                  3.04283400   -4.46966100   -0.44794900
 C                 -0.12369400   -4.52825800   -2.85822800
 H                 -1.08024900   -4.52870600   -3.39177400
 H                  0.45582000   -3.66517800   -3.20114400
 H                  0.41723900   -5.44027100   -3.13396600
 C                 -1.22308700   -5.66956800   -0.91644100
 H                 -0.65382100   -6.59974900   -1.03000300
 H                 -1.54935600   -5.58738700    0.12358600
 H                 -2.11692900   -5.74523600   -1.54585300
 C                  0.73533900    4.58226700   -1.05986100
 C                 -0.77347500    4.27632100   -1.39965200
 O                 -0.71982900    2.89212700   -1.82201200
 O                  1.23244900    3.27937700   -0.66892100
 B                  0.40858800    2.31015600   -1.24820600
 C                 -1.69385000    4.34428300   -0.17193100
 H                 -1.82965200    5.37242000    0.18171800
 H                 -2.67756700    3.94579300   -0.44407100
 H                 -1.30258800    3.74148200    0.65479400
 C                 -1.36540500    5.11002700   -2.53532300
 H                 -1.36594400    6.17682300   -2.28209500
 H                 -0.81237100    4.97415700   -3.46846300
 H                 -2.40347600    4.80676300   -2.71316200
 C                  1.55110700    5.02923900   -2.28210800
 H                  2.61517800    5.02466100   -2.02105800
 H                  1.40877900    4.34743200   -3.12724700
 H                  1.28369200    6.04168300   -2.60443800
 C                  0.95698800    5.55837700    0.09480200
 H                  0.53826500    6.54461600   -0.13765100
 H                  0.50410900    5.19868400    1.02268700
 H                  2.03144300    5.68370900    0.27154500

113
11-IMB1   SCF Done:  E(RM06) =  -2294.31292812
 C                 -0.25347400    1.02047500   -1.94105900
 C                 -0.78890700   -0.21601500   -1.24876300
 C                 -4.70213700    0.23937000   -1.08696300
 C                 -5.14782300    1.48089300   -0.60205200
 C                 -5.54718900   -0.87048200   -0.92740200
 C                 -6.39169900    1.60883400    0.02109200
 H                 -4.50729700    2.35302500   -0.71659800
 C                 -6.79331900   -0.74820800   -0.30593800
 H                 -5.22242400   -1.84099600   -1.29807200
 C                 -7.22107200    0.49335000    0.17219300
 H                 -6.71610700    2.58102500    0.38578500
 H                 -7.43120600   -1.62256500   -0.19801900
 H                 -8.19082700    0.59162900    0.65465900
 C                 -3.33043000    0.09532400   -1.70604800
 H                 -3.10516900    0.97553800   -2.32179300
 C                  0.14163200    1.08571500   -3.24892000
 C                  0.78478200    2.31531200   -3.83809100
 H                  0.20034500    2.65863400   -4.71047800
 H                  0.82517200    3.14158000   -3.12034600
 O                  2.12045900    1.97654800   -4.26918300
 C                 -2.20557000   -0.06247000   -0.64433100
 H                 -2.26879400    0.80387300    0.02289000
 H                 -2.44511400   -0.94518300   -0.03918000
 H                 -3.31119100   -0.77887000   -2.36823500
 C                 -0.03916600   -0.01958000   -4.26271700
 H                 -0.90229600   -0.64827700   -4.01757500
 H                 -0.19978800    0.40972300   -5.26138800
 H                  0.82691100   -0.68766700   -4.32924900
 C                  1.70429100   -0.51294100    1.88880300
 C                  2.46482200   -0.86071700    3.99571000
 C                  3.54444100   -0.60956900    3.20774800
 N                  3.06097800   -0.40051200    1.92490500
 H                  2.40180700   -1.07456600    5.05148600
 H                  4.59455600   -0.56184200    3.45190000
 N                  1.34997900   -0.79486100    3.17347400
 Cu                 0.50736900   -0.34837400    0.33670600
 C                 -0.26388600   -2.49974700    4.00168200
 C                 -1.72808100   -2.73756000    4.40509600
 C                 -2.17035100   -1.77783500    5.51947300
 C                 -1.92648700   -0.31322900    5.12461800
 C                 -0.46197300   -0.06976700    4.72406900
 C                 -0.04142100   -1.03152800    3.60229700
 H                 -3.23157300   -1.93368600    5.75183600
 H                 -2.37150800   -2.59314500    3.52492700
 H                 -1.85839800   -3.78010300    4.72157400
 H                  0.39674100   -2.75085000    4.84347100
 H                  0.01623200   -3.15105300    3.16455400
 H                 -2.57948800   -0.05124700    4.27949100
 H                 -2.19711600    0.35658800    5.95012500
 H                 -0.31902400    0.96645600    4.39228400
 H                  0.18470000   -0.22174200    5.59944200
 H                 -1.60900900   -2.00477800    6.43814000
 C                  4.63196800    1.23238800    0.88665900
 C                  5.46540400    1.53144900   -0.37062500
 C                  6.43669200    0.38596100   -0.69224900
 C                  5.69563100   -0.95461800   -0.81539700
 C                  4.86558800   -1.25936400    0.44233200
 C                  3.89277200   -0.10756400    0.74140200
 H                  6.98118000    0.60306300   -1.62033900
 H                  4.78691800    1.68380400   -1.22270500
 H                  6.01418500    2.47198400   -0.23236100
 H                  5.29269000    1.19122600    1.76459400
 H                  3.90327600    2.03250000    1.06384200
 H                  5.02714600   -0.92124600   -1.68830600
 H                  6.40676400   -1.77121000   -0.99295000
 H                  4.30047600   -2.19165400    0.31649900
 H                  5.53976000   -1.40139300    1.29954100
 H                  7.19079000    0.31219400    0.10645000
 H                 -0.64146700   -0.81623100    2.71128000
 H                  3.17747600   -0.02655100   -0.08409200
 H                  2.45716200    2.74000600   -4.76683300
 C                  0.54008300    4.27333900   -0.06542500
 C                 -0.94530000    3.97836600    0.37626100
 O                 -1.34501200    2.93910800   -0.56168900
 O                  0.93584500    3.01663300   -0.68935700
 B                 -0.20750800    2.32999100   -1.06267100
 C                 -1.05432800    3.38036700    1.78529600
 H                 -0.80706600    4.11927300    2.55494400
 H                 -2.08285200    3.04160600    1.95563400
 H                 -0.38961300    2.51819600    1.90524200
 C                 -1.91232500    5.15330800    0.23623100
 H                 -1.60612700    5.98952800    0.87492000
 H                 -1.97634800    5.50875300   -0.79559800
 H                 -2.91590800    4.84242700    0.54976600
 C                  0.64848400    5.36490300   -1.14029100
 H                  1.67115700    5.38083000   -1.53366900
 H                 -0.03438700    5.17957700   -1.97555400
 H                  0.42870100    6.35571800   -0.72837700
 C                  1.51074600    4.57872700    1.07508300
 H                  1.21210500    5.49077900    1.60571900
 H                  1.56595800    3.75843500    1.79766400
 H                  2.51581300    4.74315200    0.66908900
 C                 -0.78792900   -3.91696800   -2.04040000
 C                  0.73693200   -3.56291700   -2.22418500
 O                  0.71486100   -2.11875000   -2.29650000
 O                 -1.30454600   -2.73675900   -1.38970800
 B                 -0.45632000   -1.65167500   -1.67858900
 C                  1.59603700   -3.95640900   -1.01279500
 H                  1.71929500   -5.04263400   -0.93566000
 H                  2.59009300   -3.50851200   -1.12173600
 H                  1.16146800   -3.59066700   -0.07672500
 C                  1.38113400   -4.10708100   -3.49996800
 H                  1.36833200   -5.20342300   -3.51130600
 H                  0.87494100   -3.74499000   -4.39836700
 H                  2.42730400   -3.78405900   -3.55142200
 C                 -1.53785100   -4.06796000   -3.37337700
 H                 -2.61391300   -4.11394200   -3.17241100
 H                 -1.35565000   -3.21377800   -4.03367000
 H                 -1.25096600   -4.98274800   -3.90388800
 C                 -1.07261800   -5.13114300   -1.15505500
 H                 -0.64312200   -6.04416900   -1.58395100
 H                 -0.67300000   -5.00020400   -0.14580800
 H                 -2.15544600   -5.27895100   -1.07039100

113
14-TSB1   SCF Done:  E(RM06) =  -2294.27347024
 C                  0.40634100   -0.76914400   -1.89048000
 C                  0.73988500    0.46175000   -1.26951200
 C                  4.52748700    1.17669700   -0.55692500
 C                  5.57554200    0.24543000   -0.51582900
 C                  4.67049700    2.36439000    0.18112000
 C                  6.72723700    0.48618900    0.23968300
 H                  5.49231200   -0.67417300   -1.09103800
 C                  5.81781800    2.60962900    0.93764300
 H                  3.87419300    3.10512700    0.15174300
 C                  6.85245100    1.66921600    0.97101900
 H                  7.52794800   -0.24962300    0.25203200
 H                  5.90793400    3.53819600    1.49646500
 H                  7.74800700    1.86024500    1.55688500
 C                  3.26490200    0.91706200   -1.35053600
 H                  3.43709900    0.11073400   -2.07422500
 C                 -0.49868600   -0.97098400   -2.99928600
 C                 -1.23026200   -2.16165000   -2.94314600
 H                 -1.98522300   -2.35618100   -3.70273700
 H                 -0.77310300   -3.06655100   -2.54822400
 O                 -2.30787100   -1.92947700   -1.38470200
 C                  2.04354200    0.54505700   -0.46257600
 H                  2.26031100   -0.40152700    0.04631000
 H                  1.95834200    1.30659600    0.32076900
 H                  3.00387200    1.81382200   -1.92358300
 C                 -0.95298300    0.11957900   -3.94371800
 H                 -0.11669400    0.78042700   -4.21305000
 H                 -1.32748800   -0.32800100   -4.87427000
 H                 -1.74069800    0.77199300   -3.54783300
 C                 -2.01018800   -0.16817200    1.54079000
 C                 -2.42759200    0.42364200    3.69500100
 C                 -3.62428500    0.17837700    3.10184800
 N                 -3.35292300   -0.18501800    1.79182700
 H                 -2.19440000    0.72499500    4.70441800
 H                 -4.62634400    0.23161600    3.49845300
 N                 -1.45491500    0.21019100    2.72936600
 Cu                -1.14981300   -0.62660700   -0.20926200
 C                  0.36276600    1.74243800    3.46936400
 C                  1.87434300    1.85994300    3.72446000
 C                  2.37232200    0.77576800    4.69139800
 C                  1.99777300   -0.62723400    4.19172800
 C                  0.48634700   -0.75315300    3.94376500
 C                 -0.00644600    0.33415800    2.97335700
 H                  3.45953500    0.85435700    4.81814400
 H                  2.41256700    1.76828600    2.77070900
 H                  2.10204300    2.85854200    4.11815200
 H                 -0.17807500    1.95471800    4.40203400
 H                  0.03723000    2.48579000    2.73106000
 H                  2.53587600   -0.83484400    3.25577100
 H                  2.31679900   -1.38951300    4.91366500
 H                  0.24230300   -1.74136200    3.53475500
 H                 -0.04958900   -0.65701900    4.89871100
 H                  1.92555800    0.93921600    5.68359500
 C                 -5.21338700   -1.75656300    1.28757900
 C                 -6.26902000   -2.14704900    0.24024600
 C                 -7.17123600   -0.95828400   -0.12312800
 C                 -6.34185900    0.24860200   -0.58633900
 C                 -5.28373300    0.64331000    0.45657800
 C                 -4.38459500   -0.55479100    0.80212800
 H                 -7.88358800   -1.25005900   -0.90551200
 H                 -5.76123800   -2.50717900   -0.66589100
 H                 -6.87108900   -2.98326800    0.61778100
 H                 -5.71593600   -1.50624800    2.23251100
 H                 -4.54364900   -2.60167500    1.49287300
 H                 -5.83880600    0.00124500   -1.53221000
 H                 -6.99522700    1.10589100   -0.79229100
 H                 -4.66397100    1.46670700    0.08072500
 H                 -5.78323300    1.00347000    1.36767100
 H                 -7.76788500   -0.67323700    0.75645300
 H                  0.45515600    0.17046700    1.99567900
 H                 -3.82413400   -0.86063500   -0.08789200
 H                 -2.35940200   -2.80347800   -0.95349600
 C                  2.51147700   -3.94113500   -1.43219800
 C                  1.66643200   -3.92023300   -0.09638100
 O                  1.10443500   -2.57270100   -0.10406200
 O                  1.86701400   -2.90619900   -2.23328100
 B                  1.13949800   -2.09150400   -1.39851600
 C                  0.48132300   -4.89447700   -0.09937700
 H                  0.81788700   -5.93489800   -0.03802700
 H                 -0.15061300   -4.68937500    0.77162600
 H                 -0.13520500   -4.78367500   -0.99707200
 C                  2.47725500   -4.10150500    1.18512900
 H                  2.96822100   -5.08126800    1.19896900
 H                  3.24135200   -3.32839000    1.29848900
 H                  1.81070800   -4.04870200    2.05306000
 C                  3.97064900   -3.51045000   -1.24213500
 H                  4.42883600   -3.36238800   -2.22595500
 H                  4.04623000   -2.56988000   -0.68824200
 H                  4.54806700   -4.27295300   -0.70854400
 C                  2.45797200   -5.25399300   -2.21159400
 H                  2.88870800   -6.07328600   -1.62484900
 H                  1.43558400   -5.52390200   -2.48811200
 H                  3.04229700   -5.15722600   -3.13325600
 C                 -1.42265800    3.59738600   -1.60759500
 C                  0.04775800    4.16450800   -1.61057300
 O                  0.82062900    3.01481000   -1.18165900
 O                 -1.20778700    2.17510400   -1.82548600
 B                  0.09610000    1.86073600   -1.47154000
 C                  0.55133100    4.54600300   -3.00996000
 H                  0.05534600    5.44637400   -3.38825300
 H                  1.62727800    4.74544700   -2.95934700
 H                  0.39308000    3.73532700   -3.72883100
 C                  0.30517300    5.31585300   -0.63949900
 H                 -0.29563200    6.19372500   -0.90392400
 H                  0.07855600    5.03754300    0.39297000
 H                  1.36091000    5.60600400   -0.68663100
 C                 -2.12687500    3.74934800   -0.25337800
 H                 -3.05430700    3.16692900   -0.26441300
 H                 -1.50567200    3.37681600    0.56743600
 H                 -2.38299100    4.79457000   -0.04829300
 C                 -2.32608800    4.12699000   -2.72036600
 H                 -2.47249400    5.20901100   -2.62252500
 H                 -1.91613400    3.92000600   -3.71209100
 H                 -3.30960300    3.64818300   -2.65507200

44
LCu-OH   SCF Done:  E(RM06) =  -968.494286828
 O                 -0.00022300    3.77384700   -0.14751800
 C                 -0.00005500    0.02826400   -0.07004400
 C                 -0.67967400   -2.13207400   -0.01150100
 C                  0.67965000   -2.13204600   -0.01138100
 N                  1.07778900   -0.80468400   -0.04875400
 H                 -1.38063200   -2.95223100    0.00812800
 H                  1.38066400   -2.95214900    0.00848600
 N                 -1.07784900   -0.80472900   -0.04905000
 Cu                 0.00018100    1.95477500   -0.08323000
 C                 -3.26643000   -0.86887800   -1.23822300
 C                 -4.71457100   -0.35279900   -1.21086100
 C                 -5.41258300   -0.69568600    0.11362600
 C                 -4.61218100   -0.17592300    1.31699200
 C                 -3.16392900   -0.69018200    1.29817500
 C                 -2.47707800   -0.33787000   -0.03133200
 H                 -6.42655500   -0.27622400    0.12518000
 H                 -4.71188700    0.73814500   -1.34900000
 H                 -5.27011600   -0.77482600   -2.05747500
 H                 -3.27153900   -1.96777100   -1.21737000
 H                 -2.76408200   -0.56538700   -2.16503200
 H                 -4.60451500    0.92364700    1.30063900
 H                 -5.09541300   -0.47251500    2.25617500
 H                 -2.58993500   -0.26092300    2.12870700
 H                 -3.16004100   -1.78110300    1.43220100
 H                 -5.52184200   -1.78745300    0.19444800
 C                  3.16395600   -0.68998300    1.29823700
 C                  4.61225700   -0.17585900    1.31690500
 C                  5.41251500   -0.69576600    0.11351600
 C                  4.71442200   -0.35297400   -1.21094700
 C                  3.26625700   -0.86905100   -1.23816300
 C                  2.47702900   -0.33783100   -0.03126400
 H                  6.42651600   -0.27637200    0.12494100
 H                  4.60466200    0.92371300    1.30049600
 H                  5.09555800   -0.47242400    2.25606100
 H                  3.15993800   -1.78089100    1.43241100
 H                  2.59007100   -0.26054900    2.12875300
 H                  4.71171400    0.73795500   -1.34919800
 H                  5.26992000   -0.77508700   -2.05754900
 H                  2.76385400   -0.56563600   -2.16496800
 H                  3.27135900   -1.96793500   -1.21721100
 H                  5.52170000   -1.78753400    0.19441700
 H                 -2.40151300    0.75226600   -0.11021400
 H                  2.40149300    0.75228200   -0.11038400
 H                  0.00005900    4.10757700    0.76340100

106
3c-TSB1   SCF Done:  E(RM06) =  -2265.39710733 
 C                 -2.42820200    1.77994400   -0.79971800
 C                 -2.80417200    0.74020400   -0.08865200
 C                 -6.65608300    0.57641000   -0.84124300
 C                 -7.09604500   -0.46535500   -1.67250500
 C                 -7.55906500    1.10384300    0.09444900
 C                 -8.39600600   -0.96647400   -1.57237600
 H                 -6.41275600   -0.88369300   -2.40901900
 C                 -8.86027800    0.60648000    0.19893000
 H                 -7.23841600    1.91537300    0.74461000
 C                 -9.28380200   -0.43193900   -0.63473800
 H                 -8.71673200   -1.77128100   -2.22950800
 H                 -9.54423100    1.03280000    0.92885700
 H                -10.29696700   -0.81811600   -0.55734400
 C                 -5.23552700    1.09156600   -0.92813300
 H                 -5.20604000    2.14888200   -0.63864700
 O                 -0.14966600    1.02565800    0.82164300
 C                 -1.92181900    2.95269500   -1.12832800
 C                 -1.63229600    3.85924800    0.07159900
 H                 -0.90498100    4.63151200   -0.20583600
 H                 -2.52024600    4.34428900    0.48720800
 O                 -1.11301400    3.04702600    1.15061300
 C                 -0.01341600    2.31610700    0.74443600
 O                  1.00331600    2.89175200    0.35724600
 C                 -1.42936100    3.37296700   -2.48996000
 H                 -1.64907200    2.61420100   -3.24721500
 H                 -1.90708100    4.31015500   -2.80892400
 H                 -0.34602400    3.55295700   -2.47956200
 C                 -4.26586700    0.29946900   -0.03064600
 H                 -4.59988400    0.36176600    1.01313300
 H                 -4.32130500   -0.76770300   -0.29200900
 H                 -4.88298500    1.03890800   -1.96611700
 C                 -2.10419400   -1.09783400    3.00541600
 C                 -1.18211600   -1.94963100    2.03986500
 O                 -1.37835600   -1.30387300    0.75562000
 O                 -2.21669000    0.16744900    2.32104200
 B                 -1.83958700    0.00200200    0.97930500
 C                  0.30621400   -1.87516700    2.40545900
 H                  0.51574600   -2.39884400    3.34531900
 H                  0.88920200   -2.35731400    1.61431100
 H                  0.64839100   -0.84126000    2.49551700
 C                 -1.58720100   -3.41806700    1.89200300
 H                 -1.51584300   -3.94711300    2.84956400
 H                 -2.60666200   -3.52344100    1.51189400
 H                 -0.91321200   -3.91514700    1.18440900
 C                 -3.52377500   -1.66844200    3.15412000
 H                 -4.14547200   -0.93841700    3.68435700
 H                 -3.98721900   -1.85985100    2.18161400
 H                 -3.53052400   -2.60111000    3.72956600
 C                 -1.52077100   -0.84475800    4.39818300
 H                 -1.37883600   -1.78310300    4.94749100
 H                 -0.56250000   -0.32148300    4.34786200
 H                 -2.21310600   -0.22072900    4.97485900
 C                  3.42190200   -0.34874600   -0.07815700
 C                  5.68682100   -0.21296200   -0.03175400
 C                  5.36276700   -1.51710600   -0.22568200
 N                  3.97739900   -1.58315000   -0.25315500
 H                  6.65079500    0.26445900    0.04920700
 H                  5.99105000   -2.38623200   -0.34303200
 N                  4.49276700    0.48619800    0.05640100
 Cu                 1.54133000    0.19381800   -0.03601000
 C                  4.99716200    2.33234900    1.64313900
 C                  4.88820400    3.84810900    1.87531100
 C                  5.53398100    4.64258300    0.73038300
 C                  4.94195700    4.24181900   -0.62906100
 C                  5.04748400    2.72686000   -0.86866600
 C                  4.39557800    1.94213700    0.28223100
 H                  5.40197500    5.71933700    0.89667900
 H                  3.82790500    4.12541900    1.95769300
 H                  5.35646800    4.10735800    2.83318500
 H                  6.05483000    2.03440600    1.67533400
 H                  4.48173500    1.78186000    2.44033000
 H                  3.88513300    4.54103900   -0.66707300
 H                  5.44978900    4.77769100   -1.44087200
 H                  4.56613700    2.45150500   -1.81550600
 H                  6.10680500    2.44480300   -0.94985900
 H                  6.61819000    4.45463500    0.72426800
 C                  3.50877400   -3.48351000   -1.79273600
 C                  2.69416700   -4.77490000   -1.96923700
 C                  2.94032600   -5.75985500   -0.81697800
 C                  2.66060800   -5.10438700    0.54339300
 C                  3.46836100   -3.80962600    0.72673700
 C                  3.21259300   -2.83048500   -0.43200400
 H                  2.31403900   -6.65222500   -0.94210800
 H                  1.62376000   -4.52551100   -2.01046800
 H                  2.94545200   -5.23889900   -2.93106500
 H                  4.58016800   -3.71878300   -1.85788500
 H                  3.28629700   -2.77203700   -2.59712600
 H                  1.58768600   -4.87603800    0.62100400
 H                  2.89244300   -5.79984600    1.35958900
 H                  3.21395100   -3.32525700    1.67732700
 H                  4.53958300   -4.05152600    0.76486600
 H                  3.98580800   -6.10077100   -0.84818200
 H                  3.32300300    2.15798000    0.29567400
 H                  2.16286700   -2.51999500   -0.41008900
 C                  0.07020100   -0.21875300   -3.33949100
 H                 -0.56537700    0.50016700   -3.87732800
 C                  1.44896000   -0.22116100   -3.98347900
 H                  1.37668000   -0.52088100   -5.03507500
 H                  1.89850300    0.77719300   -3.93888100
 H                  2.11715000   -0.92377000   -3.47197600
 C                 -0.60361600   -1.58882800   -3.36603600
 H                  0.00848300   -2.33133200   -2.84000500
 H                 -1.58648100   -1.54996500   -2.88135100
 H                 -0.75013300   -1.92898700   -4.39855600
 O                  0.22593700    0.25277300   -1.98498700
 H                 -0.65666500    0.41479800   -1.60591400

106
12-IMB1   SCF Done:  E(RM06) =  -2265.42285267
 C                  3.37549400   -1.18459300   -0.25386800
 C                  4.22280000   -0.18806000   -0.09124700
 C                  7.67360200   -2.02500200    0.28028200
 C                  8.53803300   -2.04420100   -0.82490200
 C                  8.23537700   -2.11367000    1.56323100
 C                  9.92078700   -2.14755700   -0.65555500
 H                  8.12148900   -1.98284100   -1.82836900
 C                  9.61726700   -2.21716000    1.73829000
 H                  7.58133200   -2.10686500    2.43293600
 C                 10.46595800   -2.23409800    0.62818100
 H                 10.57164600   -2.16489100   -1.52644600
 H                 10.03037500   -2.28914500    2.74151900
 H                 11.54140500   -2.31824800    0.76220600
 C                  6.17800200   -1.88016400    0.09558000
 H                  5.65234700   -2.41614200    0.89551300
 O                 -1.08805000   -0.99234400    1.57868500
 C                  2.51751400   -2.17102700   -0.37369300
 C                  1.86056700   -2.75547400    0.87619300
 H                  1.37158200   -3.70087900    0.62605400
 H                  2.60812600   -2.93293200    1.65397100
 O                  0.91372100   -1.86858200    1.48851200
 C                 -0.35911800   -1.84916500    0.95896500
 O                 -0.67773700   -2.60465300    0.03475800
 C                  2.13843600   -2.77195200   -1.71199700
 H                  2.60322000   -2.23682500   -2.54572800
 H                  2.45606900   -3.82319900   -1.76276500
 H                  1.04984400   -2.75649300   -1.82778900
 C                  5.72572800   -0.40945700    0.09780200
 H                  6.03171900    0.06600200    1.03943700
 H                  6.26344100    0.13726100   -0.68985300
 H                  5.87411300   -2.34700800   -0.84948300
 C                  3.79486600    3.55601300    0.24510200
 C                  2.30103000    3.10318000    0.01964200
 O                  2.46749400    1.72266500   -0.46108500
 O                  4.47208300    2.28756900    0.49739900
 B                  3.70072700    1.28108700   -0.02414000
 C                  1.48417100    3.01378100    1.31369400
 H                  1.26249200    4.00807100    1.71524700
 H                  0.53457700    2.51025900    1.10492200
 H                  2.00759700    2.43713400    2.08336300
 C                  1.53606700    3.89902300   -1.03396200
 H                  1.40640900    4.93694500   -0.70678100
 H                  2.04979600    3.90173300   -1.99858800
 H                  0.54719000    3.45526900   -1.18201900
 C                  4.44966000    4.15983500   -1.00300200
 H                  5.52515900    4.26421300   -0.82499400
 H                  4.31302300    3.51933900   -1.88070300
 H                  4.04334700    5.15091900   -1.22990600
 C                  4.01771300    4.46919200    1.44786300
 H                  3.47332400    5.41241700    1.32563700
 H                  3.69622200    3.99944800    2.38074700
 H                  5.08370200    4.70523700    1.53734400
 C                 -4.59694000   -0.14306700    0.37541000
 C                 -6.78627100   -0.30244200   -0.17572800
 C                 -6.48319900    1.01989100   -0.08519900
 N                 -5.14074500    1.09871400    0.25096500
 H                 -7.71582100   -0.79393800   -0.41702500
 H                 -7.10047700    1.89262900   -0.23146800
 N                 -5.62182700   -0.99811200    0.10897900
 Cu                -2.79850500   -0.59757700    0.88109300
 C                 -6.39869900   -3.10559300    1.18157100
 C                 -6.22866200   -4.63354200    1.19470700
 C                 -6.47376000   -5.24243700   -0.19388600
 C                 -5.57698600   -4.58870900   -1.25573200
 C                 -5.74457300   -3.06087700   -1.27626400
 C                 -5.49093000   -2.46725400    0.11845800
 H                 -6.29842100   -6.32535300   -0.16686100
 H                 -5.20899600   -4.87978700    1.52475800
 H                 -6.91206000   -5.07231500    1.93224900
 H                 -7.44656300   -2.85610200    0.96316400
 H                 -6.16296600   -2.68116000    2.16545900
 H                 -4.52594900   -4.83287500   -1.04441000
 H                 -5.80030600   -4.99566200   -2.24970800
 H                 -5.05445400   -2.60526300   -1.99692600
 H                 -6.76462400   -2.80833100   -1.59860500
 H                 -7.52875300   -5.10024300   -0.47149700
 C                 -4.40401600    3.23077800   -0.80036300
 C                 -3.59263500    4.51694100   -0.57526300
 C                 -4.09001300    5.29048100    0.65488400
 C                 -4.08949400    4.40338400    1.90834600
 C                 -4.90068900    3.11524000    1.69204300
 C                 -4.38932400    2.35133000    0.45967000
 H                 -3.46609800    6.17792200    0.82061800
 H                 -2.53359400    4.25541700   -0.43743200
 H                 -3.64661200    5.14639100   -1.47216200
 H                 -5.44106800    3.49498800   -1.05016200
 H                 -4.00070600    2.66209100   -1.64680100
 H                 -3.05377000    4.13735900    2.16464500
 H                 -4.49468000    4.95218100    2.76746700
 H                 -4.83899100    2.46696800    2.57497600
 H                 -5.96058300    3.36808600    1.54964500
 H                 -5.11149100    5.65348000    0.46728000
 H                 -4.44598400   -2.64643700    0.39335500
 H                 -3.36094700    2.02533400    0.64946400
 C                 -0.19776900    0.37482400   -2.82749500
 H                  0.12688900   -0.66570400   -2.67332400
 C                 -1.62686400    0.35861700   -3.35640400
 H                 -1.68478100   -0.18970500   -4.30379400
 H                 -2.29641600   -0.12528700   -2.63606600
 H                 -1.98533100    1.38172100   -3.52742400
 C                  0.77281500    1.04878100   -3.79997300
 H                  0.46141600    2.08103000   -4.00336200
 H                  1.78731400    1.07260500   -3.38414300
 H                  0.81336200    0.50651600   -4.75305500
 O                 -0.22646900    1.05295400   -1.56752700
 H                  0.67889300    1.05912900   -1.20314300

91
15-TSB1   SCF Done:  E(RM06) =  -1882.51975760
 C                  1.71862300    2.41297000   -2.37258100
 C                  1.96263400    2.00100900   -1.13575300
 C                  5.19025900    0.49856600    0.44802200
 C                  5.04164400   -0.23121900    1.63802600
 C                  6.28431800    0.20112900   -0.37902700
 C                  5.95532600   -1.22756600    1.99080700
 H                  4.20423900   -0.00965700    2.29676700
 C                  7.20114600   -0.79374800   -0.03083100
 H                  6.42020100    0.75942000   -1.30311400
 C                  7.03949200   -1.51303000    1.15627600
 H                  5.82370200   -1.77622600    2.92036100
 H                  8.04395300   -1.00413700   -0.68491000
 H                  7.75362100   -2.28527300    1.43069200
 C                  4.17504100    1.54726400    0.04889200
 H                  4.66057900    2.32978400   -0.54717800
 C                  0.71750200    2.58506100   -3.21417700
 C                 -0.55451700    1.81349100   -2.77331300
 H                 -1.39370900    2.49446300   -3.00845000
 H                 -0.70605100    0.90679300   -3.38465700
 O                 -0.55217400    1.51603600   -1.40098000
 C                  0.61336800    3.53924100   -4.37159900
 H                  1.56092100    4.05877600   -4.54764000
 H                  0.33649800    3.02195600   -5.30250000
 H                 -0.16342100    4.29722100   -4.19225000
 C                  2.99759000    0.96035400   -0.77318400
 H                  3.40275400    0.47839900   -1.67365100
 H                  2.51874900    0.17884800   -0.16754400
 H                  3.76785000    2.03207700    0.94450700
 C                 -1.90297500   -1.80449700   -0.11816500
 C                 -2.14403600   -3.98329800    0.44787400
 C                 -3.36332300   -3.39423300    0.56650800
 N                 -3.19770100   -2.06304300    0.21827800
 H                 -1.83740600   -5.00241900    0.62512500
 H                 -4.31471300   -3.80581600    0.86521800
 N                 -1.26390500   -2.99775800    0.02944400
 Cu                -1.16981100   -0.12960900   -0.71673200
 C                  0.91371000   -3.63643000    1.05069400
 C                  2.41357400   -3.83178900    0.77593200
 C                  2.65514200   -4.81635700   -0.37784900
 C                  1.90356600   -4.38498800   -1.64591000
 C                  0.40179300   -4.19738500   -1.37685400
 C                  0.17469100   -3.20365200   -0.22609400
 H                  3.72958400   -4.89699700   -0.58518800
 H                  2.86681200   -2.86175000    0.52765400
 H                  2.90971900   -4.18311400    1.68915000
 H                  0.48454800   -4.57981200    1.41631400
 H                  0.75824000   -2.88509400    1.83481700
 H                  2.32539900   -3.43876800   -2.01442200
 H                  2.04344800   -5.12351800   -2.44498200
 H                 -0.11132000   -3.83719200   -2.27733100
 H                 -0.04637100   -5.16595500   -1.11394300
 H                  2.31469300   -5.81868400   -0.07777900
 C                 -5.32829800   -1.37614100   -0.87177200
 C                 -6.41910100   -0.29333900   -0.90303300
 C                 -7.05831700   -0.09264500    0.47914200
 C                 -5.99647500    0.21020700    1.54690600
 C                 -4.90749700   -0.87409400    1.58509700
 C                 -4.27186300   -1.05248600    0.19714000
 H                 -7.79566600    0.71904400    0.43942400
 H                 -5.97575700    0.65518100   -1.23958000
 H                 -7.18268900   -0.56261200   -1.64315900
 H                 -5.78472100   -2.35058900   -0.64858400
 H                 -4.84183300   -1.46373300   -1.85129600
 H                 -5.53044000    1.18262100    1.33105500
 H                 -6.46179700    0.29810600    2.53641200
 H                 -4.12939300   -0.61737200    2.31442500
 H                 -5.35237100   -1.82549100    1.90826200
 H                 -7.60654200   -1.00372700    0.76119300
 H                  0.54324000   -2.21839500   -0.53173500
 H                 -3.76451400   -0.12169600   -0.07951200
 C                 -0.54272100    3.84530600    1.07036900
 C                 -0.06519200    2.62935200    1.96223800
 O                  0.46316900    1.70106500    0.98907600
 O                  0.33065200    3.75367700   -0.07136300
 B                  0.74230100    2.41659600   -0.20151400
 C                  1.08832100    2.99541800    2.91018600
 H                  0.75899200    3.64282300    3.73101000
 H                  1.49524700    2.07589400    3.34614000
 H                  1.89777200    3.50189100    2.37433900
 C                 -1.17494100    1.93774100    2.75543000
 H                 -1.64178300    2.62680600    3.46952700
 H                 -1.95156100    1.54127100    2.09577500
 H                 -0.75629900    1.09946300    3.32507500
 C                 -1.99579300    3.71464000    0.58396800
 H                 -2.19244900    4.50587700   -0.14899300
 H                 -2.15855800    2.75438900    0.08895600
 H                 -2.71416500    3.82866000    1.40436100
 C                 -0.35068900    5.22265600    1.71059900
 H                 -0.94426100    5.32122900    2.62750000
 H                  0.69772400    5.41628500    1.95252200
 H                 -0.68164000    6.00077300    1.01292500

91
13-IMB1   SCF Done:  E(RM06) =  -1882.52915348
 C                 -0.71057600   -0.36174400    1.49624700
 C                 -1.66386400    0.17011400    0.62656000
 C                 -2.14483300    3.88912300   -0.34557700
 C                 -1.25476600    4.85572400    0.14672300
 C                 -2.78981100    4.14114800   -1.56651200
 C                 -1.01254200    6.03755200   -0.55848400
 H                 -0.75331000    4.68240300    1.09703400
 C                 -2.55081800    5.32045200   -2.27558700
 H                 -3.48861600    3.40607100   -1.96049200
 C                 -1.65981300    6.27351400   -1.77417000
 H                 -0.32331600    6.77574200   -0.15543700
 H                 -3.06468900    5.49758900   -3.21738100
 H                 -1.47554800    7.19334400   -2.32340900
 C                 -2.37971800    2.59344800    0.39989300
 H                 -3.41166900    2.25616900    0.27295000
 C                 -1.08620200   -0.87935100    2.69642400
 C                 -2.53663700   -0.66604200    3.11560700
 H                 -2.90799800   -1.66797500    3.40093300
 H                 -2.60664800   -0.04085700    4.02133500
 O                 -3.35156700   -0.12825000    2.11799100
 C                 -0.22522800   -1.68735100    3.62601100
 H                  0.78824700   -1.80378800    3.22840800
 H                 -0.14952300   -1.22393900    4.62132800
 H                 -0.65137100   -2.68887000    3.78361800
 C                 -1.43262700    1.46468600   -0.10190700
 H                 -1.63567500    1.31821500   -1.17243100
 H                 -0.39160800    1.79984100   -0.00128800
 H                 -2.21043600    2.74350400    1.47229800
 C                  2.86245700   -0.61272600   -0.11322200
 C                  4.94812800   -0.15724000   -0.86978500
 C                  4.71254400   -1.47782400   -1.09268900
 N                  3.43401500   -1.73744000   -0.62460500
 H                  5.81634300    0.44563700   -1.08603600
 H                  5.33742800   -2.23600100   -1.53874900
 N                  3.80733300    0.35466100   -0.27138900
 Cu                 1.08669500   -0.45668700    0.69263900
 C                  4.61840300    2.12606300    1.27507900
 C                  4.39912900    3.57616000    1.73507900
 C                  4.48354400    4.56135200    0.55957100
 C                  3.51100700    4.17532900   -0.56508200
 C                  3.72930900    2.72631700   -1.03012800
 C                  3.63089200    1.75493400    0.15713400
 H                  4.27397300    5.58123700    0.90603000
 H                  3.40977100    3.65827200    2.20827700
 H                  5.13723400    3.83323500    2.50480400
 H                  5.64608500    2.00939800    0.90369300
 H                  4.49741300    1.43091600    2.11527900
 H                  2.47660900    4.28879200   -0.20945600
 H                  3.62405500    4.85483600   -1.41877500
 H                  2.99116600    2.44858000   -1.79263700
 H                  4.72248100    2.63657800   -1.49181100
 H                  5.51037400    4.56675000    0.16493200
 C                  2.60378400   -3.55527700   -2.10772600
 C                  1.88332000   -4.91279500   -2.13443600
 C                  2.59716600   -5.94954000   -1.25428300
 C                  2.77288800   -5.43559400    0.18252700
 C                  3.49651600   -4.07980300    0.21498100
 C                  2.76594200   -3.05238800   -0.66444300
 H                  2.03563800   -6.89230100   -1.25112600
 H                  0.85163500   -4.78086600   -1.77722400
 H                  1.81378700   -5.27091900   -3.16896500
 H                  3.59586300   -3.65876900   -2.56879800
 H                  2.05033000   -2.81121100   -2.69380900
 H                  1.78466800   -5.32822000    0.65297400
 H                  3.32994500   -6.16368200    0.78504600
 H                  3.56257600   -3.70065000    1.24245300
 H                  4.52523700   -4.20392100   -0.15120800
 H                  3.58515200   -6.17201700   -1.68400000
 H                  2.61259200    1.79340100    0.55934600
 H                  1.77239200   -2.86824100   -0.24043400
 C                 -5.01147700   -1.06927800   -0.57449700
 C                 -4.06527700   -2.33084100   -0.53774100
 O                 -3.16315200   -2.01816700    0.52433400
 O                 -4.12275200   -0.01380300   -0.19991800
 B                 -3.11970200   -0.56892300    0.69022800
 C                 -4.76655500   -3.65487700   -0.21796700
 H                 -5.52418000   -3.90280400   -0.97192200
 H                 -4.03220000   -4.46980500   -0.20328800
 H                 -5.24904900   -3.62550100    0.76296300
 C                 -3.25204100   -2.49165000   -1.83691400
 H                 -3.86858300   -2.82279200   -2.68152500
 H                 -2.76332100   -1.55156600   -2.11441300
 H                 -2.47003900   -3.24327200   -1.67502200
 C                 -5.60548400   -0.74376200   -1.94803900
 H                 -6.23747100    0.14995400   -1.87587000
 H                 -4.82405900   -0.53866300   -2.68554100
 H                 -6.23046900   -1.56416000   -2.32227800
 C                 -6.14761900   -1.15219000    0.46252800
 H                 -6.91254900   -1.88836300    0.18649100
 H                 -5.75717600   -1.40426900    1.45271000
 H                 -6.63164700   -0.17113000    0.53440600

91
16-TSB1   SCF Done:  E(RM06) =  -1882.52986325
 C                 -0.46873300   -1.25737400    1.79116000
 C                 -1.11223800   -0.99615900    0.64351300
 C                 -4.95717600   -0.64226800    1.25481600
 C                 -5.44805700    0.29824300    2.17369700
 C                 -5.78537000   -1.01655300    0.18452000
 C                 -6.72409100    0.84877500    2.02992800
 H                 -4.82440800    0.59631000    3.01447200
 C                 -7.06153000   -0.46893000    0.03571500
 H                 -5.42466200   -1.74866600   -0.53518700
 C                 -7.53624400    0.46731900    0.95865400
 H                 -7.08561000    1.57184100    2.75729500
 H                 -7.68719000   -0.77697000   -0.79866200
 H                 -8.53072100    0.89180000    0.84645600
 C                 -3.56108400   -1.20800500    1.38709600
 H                 -3.53699100   -2.24593500    1.03745600
 C                  0.06634000   -2.27794700    2.43943000
 C                 -0.38125500   -3.61861700    1.78308700
 H                  0.56559200   -4.17371700    1.65077200
 H                 -1.01460100   -4.21403900    2.45921900
 O                 -1.03684200   -3.47827500    0.56252100
 C                  1.14435700   -2.31156600    3.48255700
 H                  1.41364000   -1.30258600    3.81206000
 H                  0.83317400   -2.88140100    4.37016000
 H                  2.05320500   -2.80050600    3.10078200
 C                 -2.51166600   -0.40217400    0.57948900
 H                 -2.82959500   -0.35491800   -0.46777500
 H                 -2.49883800    0.63143400    0.95361200
 H                 -3.26027500   -1.21841700    2.44196200
 C                  1.85106100    1.67579700    0.10333600
 C                  2.71069000    3.72660900   -0.33037400
 C                  3.74553300    2.91242700    0.00757000
 N                  3.20199400    1.66369700    0.26799800
 H                  2.69978000    4.76951900   -0.60636100
 H                  4.80279400    3.11530900    0.07922300
 N                  1.56174700    2.95396500   -0.26716300
 Cu                 0.53132200    0.24636700    0.39723800
 C                 -0.24353200    4.48726600    0.49531600
 C                 -1.67614400    4.96684500    0.21147400
 C                 -1.82100500    5.49913000   -1.22195100
 C                 -1.36562400    4.45577600   -2.25301400
 C                  0.06851000    3.97557600   -1.97772400
 C                  0.19715100    3.44217500   -0.54212500
 H                 -2.86186700    5.78889500   -1.41327800
 H                 -2.37360400    4.12967500    0.36038600
 H                 -1.95483600    5.74005400    0.93798100
 H                  0.44320500    5.34444800    0.46295400
 H                 -0.17214900    4.05486600    1.50124100
 H                 -2.04735800    3.59343100   -2.22293300
 H                 -1.42577100    4.86763500   -3.26792600
 H                  0.35683700    3.18969800   -2.68679300
 H                  0.76699200    4.81195100   -2.11956100
 H                 -1.21379300    6.40962600   -1.33411200
 C                  4.99238300    0.06892000   -0.40086100
 C                  5.77231800   -1.18309000    0.03174100
 C                  6.45295600   -0.98261600    1.39396400
 C                  5.43894500   -0.55756600    2.46631200
 C                  4.65498400    0.69465900    2.04117200
 C                  3.97681900    0.47686300    0.67846100
 H                  6.96212200   -1.90490800    1.70099200
 H                  5.08075200   -2.03585500    0.09237000
 H                  6.51541100   -1.43514300   -0.73487800
 H                  5.69612300    0.89552500   -0.57144100
 H                  4.46756200   -0.10983800   -1.34706300
 H                  4.73310200   -1.38151500    2.64506400
 H                  5.94620400   -0.36641300    3.42005200
 H                  3.89502400    0.94843200    2.79075900
 H                  5.34125000    1.55023700    1.97351000
 H                  7.22966100   -0.20899600    1.30144300
 H                 -0.43847900    2.55550900   -0.43846100
 H                  3.23232600   -0.31933300    0.77961400
 C                  0.79641800   -2.75084200   -2.14020800
 C                 -0.61260200   -2.30509100   -2.69377900
 O                 -1.46368600   -2.47570300   -1.55658300
 O                  0.73723700   -2.33081000   -0.77013400
 B                 -0.66767800   -2.38701700   -0.35873400
 C                 -0.64491200   -0.82526000   -3.12044900
 H                 -0.07271100   -0.64440800   -4.03821400
 H                 -1.68469800   -0.53333200   -3.30822500
 H                 -0.24856100   -0.17495100   -2.33305600
 C                 -1.15363000   -3.16534600   -3.84003500
 H                 -0.49286700   -3.12974700   -4.71518200
 H                 -1.27317500   -4.20889300   -3.53631000
 H                 -2.13797100   -2.79354600   -4.14938700
 C                  0.98394300   -4.27944600   -2.17263900
 H                  1.88238000   -4.53720800   -1.59957400
 H                  0.13290000   -4.78848100   -1.71051000
 H                  1.11173100   -4.66265900   -3.19223400
 C                  1.99491500   -2.08154600   -2.81726600
 H                  2.03030700   -2.31496700   -3.88867700
 H                  1.96740900   -0.99427200   -2.70053900
 H                  2.92686200   -2.44534600   -2.36751000


91
14-IMB1   SCF Done:  E(RM06) =  -1882.56583044
 C                 -1.01544500    0.36331000    2.05213100
 C                 -0.50193900    1.06418600    1.07312500
 C                 -3.27979300    3.77156500    0.38820300
 C                 -2.99325200    5.06977500    0.84122400
 C                 -4.15527000    3.63167300   -0.69998800
 C                 -3.55871900    6.18979900    0.22798900
 H                 -2.32367600    5.20097300    1.68920800
 C                 -4.72404300    4.74842300   -1.31754500
 H                 -4.39882900    2.63436600   -1.06111000
 C                 -4.42718500    6.03345900   -0.85606200
 H                 -3.32552000    7.18466900    0.60011800
 H                 -5.40328900    4.61419200   -2.15615500
 H                 -4.87154500    6.90363500   -1.33257900
 C                 -2.63286500    2.56637700    1.03255500
 H                 -3.27730400    1.68644700    0.91773900
 C                 -1.46418100   -0.39679700    3.04226100
 C                 -2.25153200   -1.67317800    2.78805400
 H                 -2.07282700   -2.37284700    3.61539000
 H                 -3.33372500   -1.48120900    2.75800200
 O                 -1.85325500   -2.35401800    1.59355700
 C                 -1.27323400   -0.04913500    4.50646200
 H                 -0.72778300    0.89284000    4.62342500
 H                 -2.23637900    0.05919400    5.02949100
 H                 -0.71605900   -0.83476000    5.04059800
 C                 -1.24172000    2.24120300    0.44081100
 H                 -1.34801200    2.06107300   -0.63940200
 H                 -0.60804400    3.13771000    0.51352900
 H                 -2.52123400    2.73754100    2.11080100
 C                  2.96138000   -0.30600300   -0.11305000
 C                  5.10782300   -0.45068500   -0.82884900
 C                  4.62802100   -1.71805900   -0.71841300
 N                  3.31637300   -1.61003500   -0.28225600
 H                  6.07708900   -0.09180300   -1.13869600
 H                  5.10413100   -2.66659700   -0.91266900
 N                  4.07725900    0.39763000   -0.45407800
 Cu                 1.23703700    0.40663700    0.47401800
 C                  5.22725700    2.37050000    0.54274900
 C                  5.27100900    3.90725300    0.56461100
 C                  5.48077500    4.48751400   -0.84184700
 C                  4.41555300    3.97271500   -1.82116200
 C                  4.36761100    2.43653800   -1.84964500
 C                  4.15326900    1.87031500   -0.43677700
 H                  5.46127000    5.58409600   -0.80457600
 H                  4.32641100    4.28945800    0.97832500
 H                  6.06768000    4.24206500    1.24044500
 H                  6.20911200    1.98247600    0.23720600
 H                  5.02038400    1.97494000    1.54491000
 H                  3.43030500    4.35902000   -1.52195100
 H                  4.60777300    4.35312500   -2.83203300
 H                  3.56293700    2.08669900   -2.50821800
 H                  5.31169200    2.04820900   -2.25719100
 H                  6.47834700    4.20157100   -1.20715300
 C                  2.23624500   -3.63866300   -1.24409100
 C                  1.27278100   -4.79874400   -0.94242400
 C                  1.73148200   -5.61299700    0.27672100
 C                  1.93377400   -4.71417800    1.50589600
 C                  2.90202300   -3.55866100    1.20699700
 C                  2.41821900   -2.74715000   -0.00526700
 H                  0.99939100   -6.39928500    0.50075600
 H                  0.26877000   -4.39270200   -0.75800700
 H                  1.19421000   -5.44623200   -1.82507600
 H                  3.21241000   -4.04233100   -1.54789300
 H                  1.86237900   -3.03255400   -2.07879100
 H                  0.96433400   -4.29897600    1.81544000
 H                  2.31106000   -5.30132600    2.35255100
 H                  2.99320900   -2.89616000    2.07660100
 H                  3.90350900   -3.96114600    0.99857300
 H                  2.67814800   -6.12139700    0.03945600
 H                  3.16974500    2.18954800   -0.07384800
 H                  1.45685500   -2.28526200    0.24194600
 C                 -4.27722700   -1.96268700   -1.02723400
 C                 -2.99124400   -2.48462600   -1.78524400
 O                 -2.14852500   -2.93835400   -0.68836700
 O                 -3.73292700   -1.55612000    0.26379800
 B                 -2.56036100   -2.26059300    0.44146600
 C                 -3.23203500   -3.65952300   -2.72977300
 H                 -3.91974000   -3.37820500   -3.53532200
 H                 -2.28438600   -3.96365800   -3.18820700
 H                 -3.64531400   -4.52470100   -2.20493000
 C                 -2.22305400   -1.37306600   -2.51106100
 H                 -2.76769200   -1.01209500   -3.38992300
 H                 -2.02696100   -0.52371100   -1.84830700
 H                 -1.25815700   -1.76843600   -2.84665800
 C                 -4.96087600   -0.75874400   -1.66852000
 H                 -5.81194300   -0.44654400   -1.05305000
 H                 -4.28025500    0.09120000   -1.76299000
 H                 -5.34130700   -1.01242500   -2.66458600
 C                 -5.30504700   -3.06588700   -0.74703700
 H                 -5.81177700   -3.38887500   -1.66267000
 H                 -4.83826400   -3.94122300   -0.28258300
 H                 -6.06250300   -2.68028400   -0.05616200

106
17-TSB1   SCF Done:  E(RM06) =  -2265.41271458
 C                 -2.65793400   -1.93424600    0.77052800
 C                 -3.33418400   -0.84175000    0.47396000
 C                 -6.80077100   -0.78394900   -1.32753200
 C                 -7.20525600    0.46351000   -1.82817500
 C                 -7.32146300   -1.94013400   -1.92762600
 C                 -8.10202200    0.55404600   -2.89484700
 H                 -6.81425500    1.37127700   -1.37287100
 C                 -8.21933700   -1.85523300   -2.99467900
 H                 -7.02234700   -2.91633200   -1.55121600
 C                 -8.61326100   -0.60662200   -3.48246600
 H                 -8.40523000    1.53078000   -3.26426600
 H                 -8.61365000   -2.76438600   -3.44222000
 H                 -9.31398400   -0.53825000   -4.31071700
 C                 -5.80149700   -0.87471300   -0.19424200
 H                 -5.95378300   -1.80708300    0.36348700
 C                 -2.01859200   -3.03286700    1.09161100
 C                 -0.66531500   -3.40874200    0.52842600
 H                  0.05654000   -3.51690000    1.35092200
 H                 -0.73008300   -4.39420300    0.04568600
 O                  1.59660300   -3.74681900   -0.74576600
 C                 -2.59340300   -4.03478800    2.07490500
 H                 -3.56649300   -3.71137600    2.45473900
 H                 -2.71703900   -5.01872000    1.60190900
 H                 -1.91788900   -4.17100800    2.93064700
 C                 -4.33311200   -0.82591700   -0.68378400
 H                 -4.14765800   -1.67284700   -1.35437200
 H                 -4.19062100    0.08910600   -1.27263300
 H                 -5.96206900   -0.04820700    0.50777600
 O                 -0.22139300   -2.43072000   -0.40278300
 C                  0.97620100   -2.71788800   -1.04773400
 O                  1.27247200   -1.82651900   -1.91316900
 C                  3.19251000    0.93107500    0.04163000
 C                  3.23913600    1.92538400    2.07280800
 C                  3.12658400    2.90799500    1.13922800
 N                  3.10016900    2.28145000   -0.09705200
 H                  3.29405700    1.98350700    3.14860300
 H                  3.06262200    3.97894700    1.25279800
 N                  3.27671400    0.72302900    1.38333900
 Cu                 3.18794000   -0.39854300   -1.34916400
 C                  4.76208000   -0.77488200    2.70216900
 C                  4.89337400   -2.17826900    3.31564700
 C                  3.72648200   -2.49304500    4.26347300
 C                  2.37336300   -2.31153600    3.55963700
 C                  2.23354900   -0.90576900    2.95311400
 C                  3.40330200   -0.61061400    2.00149200
 H                  3.81845900   -3.51697700    4.64724200
 H                  4.91555600   -2.92419100    2.50799300
 H                  5.85097200   -2.25958300    3.84482500
 H                  4.85581700   -0.01811100    3.49379000
 H                  5.56927900   -0.58981700    1.98233300
 H                  2.27708000   -3.05904300    2.75899000
 H                  1.54880000   -2.49226400    4.26020300
 H                  1.28638700   -0.81145400    2.40868100
 H                  2.22236200   -0.15925900    3.75990600
 H                  3.77533300   -1.82329800    5.13501300
 C                  1.66248500    3.73325100   -1.52037700
 C                  1.55333300    4.41525100   -2.89367900
 C                  2.75784000    5.32707100   -3.17100700
 C                  4.08182300    4.56131700   -3.02969800
 C                  4.19856200    3.87926300   -1.65696100
 C                  2.98899100    2.96693100   -1.39820000
 H                  2.67884100    5.76118300   -4.17574300
 H                  1.49306000    3.64396400   -3.67519500
 H                  0.61892700    4.98752000   -2.94569100
 H                  1.60708900    4.49374900   -0.72891400
 H                  0.82634700    3.04070400   -1.36473200
 H                  4.14573000    3.79747400   -3.81836500
 H                  4.93340900    5.23692800   -3.17750100
 H                  5.12145100    3.28900300   -1.59532200
 H                  4.25122700    4.64528200   -0.87069600
 H                  2.74767500    6.16822500   -2.46200800
 H                  3.35201600   -1.30973800    1.15926300
 H                  2.99483000    2.15581400   -2.13518000
 C                  4.65569400   -2.57780800   -3.04621900
 H                  5.52548400   -1.98284600   -3.34682000
 C                  4.94536700   -3.27633100   -1.71990900
 H                  5.74665800   -4.01586600   -1.83985800
 H                  5.26706500   -2.54801800   -0.96503000
 H                  4.04383700   -3.78047100   -1.35376500
 C                  4.30208100   -3.55407900   -4.16461600
 H                  3.42967500   -4.16039000   -3.88957800
 H                  4.07238600   -3.01552400   -5.09068900
 H                  5.13908700   -4.23448500   -4.36015100
 O                  3.58608600   -1.61069000   -2.90532400
 H                  2.69745500   -2.05171000   -2.71467500
 C                 -3.59183300    2.52386600    2.18215600
 C                 -2.27072800    1.94462300    2.82390500
 O                 -2.32229700    0.53940700    2.43370700
 O                 -3.81735800    1.61340500    1.06374600
 B                 -3.14473700    0.44365800    1.33639100
 C                 -0.99109000    2.52750500    2.21214400
 H                 -0.84692200    3.57394200    2.50173800
 H                 -0.12972600    1.95318800    2.56807800
 H                 -1.00517100    2.46769500    1.11883400
 C                 -2.20320500    2.01884900    4.34747100
 H                 -2.21828000    3.06050600    4.68801900
 H                 -3.03348200    1.48664400    4.81869200
 H                 -1.26938500    1.56427300    4.69638700
 C                 -4.81726200    2.40897300    3.09733200
 H                 -5.71750200    2.64574300    2.52013100
 H                 -4.92859800    1.39520700    3.49627500
 H                 -4.75862100    3.10780100    3.93851400
 C                 -3.48040200    3.94457200    1.63417100
 H                 -3.25247500    4.65444700    2.43750000
 H                 -2.70615500    4.02587500    0.86706200
 H                 -4.43430100    4.24137000    1.18432000


106
15-IMB1   SCF Done:  E(RM06) =  -2265.42358989
 C                  0.17765300    1.37218700    2.00932900
 C                 -0.60169800    1.81189000    1.05135500
 C                 -4.27917600    0.49313400    0.65558100
 C                 -4.85613600   -0.26870000    1.68386600
 C                 -5.13226800    1.23548700   -0.17639100
 C                 -6.24006100   -0.29126000    1.87528700
 H                 -4.21202200   -0.85067800    2.34021600
 C                 -6.51621900    1.21647900    0.01064700
 H                 -4.70596900    1.83348000   -0.97940400
 C                 -7.07603600    0.45206600    1.03821800
 H                 -6.66462100   -0.89137900    2.67653600
 H                 -7.15789900    1.79670400   -0.64816000
 H                 -8.15317200    0.43426100    1.18347700
 C                 -2.77705700    0.54206100    0.47320400
 H                 -2.52917800    0.63722100   -0.58905400
 C                  0.97592000    0.99337500    2.99255500
 C                  1.55015200   -0.39340100    3.01247500
 H                  1.29578300   -0.95308700    2.11115000
 H                  2.63981900   -0.38016700    3.12963700
 O                  1.00407500   -1.11476700    4.17024800
 C                  1.39120800    1.91246200    4.12615000
 H                  0.91529200    2.89358700    4.04068000
 H                  1.11690400    1.48663000    5.10057400
 H                  2.48101100    2.06031300    4.13689600
 C                 -2.11975100    1.71514500    1.23981400
 H                 -2.56202900    2.65356200    0.88446700
 H                 -2.37243800    1.61649100    2.30357500
 H                 -2.33371300   -0.39712300    0.82842100
 C                  0.91970600   -2.13678200   -0.99616400
 C                  2.23914700   -3.97668100   -1.01928000
 C                  0.95203500   -4.39624400   -1.13904700
 N                  0.15897100   -3.25967400   -1.12126100
 H                  3.15939600   -4.53856600   -0.98453300
 H                  0.54431300   -5.39108100   -1.22761700
 N                  2.20158000   -2.59479400   -0.93020400
 Cu                 0.35353800   -0.28726400   -1.03865200
 C                  4.26037900   -2.09830900    0.38612900
 C                  5.46281300   -1.14629400    0.49635800
 C                  6.29028500   -1.12873700   -0.79765900
 C                  5.41665100   -0.79244000   -2.01543400
 C                  4.20939700   -1.73773000   -2.12563300
 C                  3.39021800   -1.72534100   -0.82434300
 H                  7.11137600   -0.40584400   -0.71120600
 H                  5.10117000   -0.13021100    0.71180300
 H                  6.08866500   -1.44359100    1.34688800
 H                  4.62606000   -3.12775200    0.26583700
 H                  3.65837600   -2.07760700    1.30168600
 H                  5.05582200    0.24286400   -1.92914800
 H                  6.00827300   -0.84279400   -2.93791000
 H                  3.56813700   -1.44733600   -2.96694800
 H                  4.55908700   -2.76103400   -2.32263700
 H                  6.75275100   -2.11602200   -0.94466900
 C                 -1.74646700   -3.76649500   -2.63528800
 C                 -3.27772600   -3.74974100   -2.76624800
 C                 -3.94871700   -4.55327900   -1.64261600
 C                 -3.50239300   -4.05683000   -0.25950700
 C                 -1.97135200   -4.06608200   -0.11897200
 C                 -1.31069600   -3.26086900   -1.24985700
 H                 -5.04035200   -4.48775700   -1.73186800
 H                 -3.63221800   -2.70933400   -2.73097000
 H                 -3.56618100   -4.14669700   -3.74737100
 H                 -1.37730100   -4.79159200   -2.77881700
 H                 -1.28383600   -3.14519800   -3.41255400
 H                 -3.87628300   -3.03536600   -0.10202400
 H                 -3.94457200   -4.67637100    0.53048500
 H                 -1.66848000   -3.65098500    0.85039500
 H                 -1.60972200   -5.10300600   -0.15328500
 H                 -3.68598000   -5.61607300   -1.75016100
 H                  2.98373600   -0.71910900   -0.67468800
 H                 -1.59830500   -2.20903100   -1.15173400
 C                 -0.16998000    1.98639100   -2.80407300
 H                 -0.25086600    3.07605600   -2.78801800
 C                  1.12680500    1.57880800   -3.50338100
 H                  1.16133400    1.98579700   -4.52214900
 H                  1.99647800    1.94955100   -2.95299300
 H                  1.20404800    0.48532800   -3.57566600
 C                 -1.40115500    1.41819600   -3.50777700
 H                 -1.38930900    0.31994800   -3.48977100
 H                 -2.31964500    1.76071500   -3.01899100
 H                 -1.43196800    1.73900300   -4.55665800
 O                 -0.17209100    1.55522700   -1.42677200
 C                  1.48399300    4.44198000   -0.28940300
 C                 -0.02216400    4.93891500   -0.20740800
 O                 -0.76703500    3.79182900   -0.61900300
 O                  1.37750200    3.02674200   -0.13227300
 B                 -0.00790800    2.58984400   -0.29378200
 C                 -0.45488100    5.31937600    1.22254400
 H                  0.04432500    6.22798500    1.57911000
 H                 -1.53549100    5.50419600    1.22747600
 H                 -0.25057100    4.51140800    1.93086200
 C                 -0.36694000    6.10381400   -1.14288700
 H                  0.21002600    7.00331400   -0.89547100
 H                 -0.18242700    5.85332200   -2.19131900
 H                 -1.43048500    6.35170800   -1.04225100
 C                  2.14914700    4.74302000   -1.64638300
 H                  3.10962700    4.21630200   -1.69246100
 H                  1.53894400    4.39999300   -2.48644600
 H                  2.34739600    5.81328100   -1.78205800
 C                  2.39505200    4.99272700    0.81736500
 H                  2.46475800    6.08715200    0.77991400
 H                  2.04473900    4.70091300    1.81094600
 H                  3.40820200    4.59117100    0.69175500
 C                  1.47410000   -2.34454700    4.34626800
 O                  2.28376600   -2.92747300    3.65015100
 O                  0.89930300   -2.87158100    5.44536600
 H                  1.26537200   -3.77106500    5.53818900


136
18-TSB1   SCF Done:  E(RM06) =  -2893.33214024
 C                 -2.57893800   -0.34638300    0.28623400
 C                 -3.79089500    0.21235900    0.67968600
 C                 -7.32398600   -1.41113100    0.45561500
 C                 -7.63883700   -2.42342600   -0.46320900
 C                 -8.36060100   -0.57361200    0.89818700
 C                 -8.94624400   -2.59696500   -0.92481400
 H                 -6.85034000   -3.08412800   -0.81695800
 C                 -9.66886200   -0.74185500    0.43975900
 H                 -8.13573600    0.21660500    1.61182700
 C                 -9.96727300   -1.75603000   -0.47482700
 H                 -9.16744000   -3.39155000   -1.63356900
 H                -10.45631900   -0.08387100    0.79972900
 H                -10.98561300   -1.89101300   -0.83057700
 C                 -5.90363000   -1.19415700    0.93200800
 H                 -5.34401200   -2.13542400    0.88857900
 O                  2.54488600   -0.45843800    0.38842800
 C                 -1.48391400   -0.77741500    0.99652200
 C                 -0.04156300   -0.72000200    0.55127400
 H                  0.35901500   -1.73386200    0.43767900
 H                  0.09238400   -0.19053700   -0.38782300
 O                  0.68665200   -0.04551700    1.60104400
 C                  2.04640800    0.05967400    1.46182500
 O                  2.65252500    0.63535000    2.36949500
 C                 -5.14565400   -0.12958800    0.08897900
 H                 -5.05510400   -0.49745100   -0.93385200
 H                 -5.76551500    0.77451600    0.05854700
 H                 -5.91707700   -0.86761200    1.97865100
 C                 -3.05733500    2.85676000    3.29775100
 C                 -4.60713500    2.61578600    3.46696700
 O                 -4.93465700    1.86010500    2.26736500
 O                 -2.65431300    1.71828800    2.48610300
 B                 -3.76952600    1.26344200    1.81086200
 C                 -4.95665200    1.72275900    4.66489600
 H                 -4.79875000    2.24171900    5.61646300
 H                 -6.01287700    1.43905400    4.60241000
 H                 -4.35994800    0.80453400    4.66805500
 C                 -5.46294800    3.88053000    3.49303100
 H                 -5.20402400    4.50964200    4.35244700
 H                 -5.34381600    4.47117800    2.58100000
 H                 -6.52072500    3.60851500    3.58258200
 C                 -2.72152700    4.12039700    2.49441400
 H                 -1.65509000    4.10994500    2.24532600
 H                 -3.28725500    4.16369800    1.55756500
 H                 -2.93029700    5.03104200    3.06639700
 C                 -2.24986300    2.83646600    4.59392000
 H                 -2.56246000    3.64776100    5.26155200
 H                 -2.35727500    1.88734300    5.12542500
 H                 -1.18729300    2.97662900    4.36717600
 C                 -3.06051400   -3.37595700   -2.20715700
 C                 -1.50944100   -3.41291600   -1.94158500
 O                 -1.21196500   -2.00984700   -1.66711400
 O                 -3.48780700   -2.24754900   -1.38633300
 B                 -2.38543200   -1.42468400   -1.20032900
 C                 -1.13009000   -4.22108100   -0.69390800
 H                 -1.28958100   -5.29343400   -0.85026000
 H                 -0.06900800   -4.06595400   -0.47296000
 H                 -1.71075800   -3.91177400    0.18125700
 C                 -0.65782700   -3.85247700   -3.12945400
 H                 -0.89592800   -4.88254600   -3.41877500
 H                 -0.80540000   -3.20367300   -3.99654200
 H                  0.40266900   -3.81612600   -2.85654300
 C                 -3.42390300   -3.03466800   -3.65791500
 H                 -4.49746200   -2.82666800   -3.71661500
 H                 -2.88961200   -2.14600700   -4.00852100
 H                 -3.19925200   -3.86594200   -4.33491400
 C                 -3.82394800   -4.61895600   -1.75644600
 H                 -3.47406400   -5.50630400   -2.29658100
 H                 -3.71334700   -4.79837600   -0.68400100
 H                 -4.89118000   -4.49653500   -1.97217100
 C                 -3.09826300    2.14560100   -2.75774900
 C                 -1.52680900    2.15582300   -2.63078700
 O                 -1.29540300    1.20169200   -1.54770100
 O                 -3.43836900    0.80218800   -2.28736700
 B                 -2.40741800    0.38790900   -1.46375200
 C                 -0.80759300    1.60023600   -3.86583400
 H                 -0.87530300    2.28934800   -4.71445800
 H                  0.25144700    1.45647000   -3.62649800
 H                 -1.21858300    0.63205100   -4.16961000
 C                 -0.91606800    3.49472200   -2.22515600
 H                 -1.11710200    4.25952000   -2.98421900
 H                 -1.30376400    3.84455000   -1.26517500
 H                  0.17060200    3.39021600   -2.13224300
 C                 -3.79273900    3.14218000   -1.82331600
 H                 -4.87235400    2.96088100   -1.84413600
 H                 -3.45028200    3.03197300   -0.78954800
 H                 -3.61486600    4.17599500   -2.13841300
 C                 -3.63434500    2.29652000   -4.17874900
 H                 -3.34976600    3.26735200   -4.60053200
 H                 -3.26444900    1.50787400   -4.83894900
 H                 -4.72845600    2.24253400   -4.16703200
 C                 -1.69628100   -1.37459000    2.36511800
 H                 -2.72927000   -1.70945700    2.49982100
 H                 -1.01589900   -2.22011000    2.53401900
 H                 -1.48285600   -0.62688900    3.13888200
 C                  6.32588600   -0.01543900    0.05073200
 C                  8.36356500    0.77969100   -0.52804500
 C                  8.55833600   -0.35279700    0.19892800
 N                  7.30178300   -0.82547200    0.54390200
 H                  9.07428900    1.45213900   -0.98262400
 H                  9.46950100   -0.85031700    0.49279700
 N                  6.99290800    0.97058500   -0.60850500
 Cu                 4.42462800   -0.21049400    0.26721900
 C                  6.70206500    3.44174700   -0.68774500
 C                  5.97935800    4.58882900   -1.41229600
 C                  6.25502000    4.56673600   -2.92320100
 C                  5.89653100    3.20463400   -3.53589000
 C                  6.61814500    2.05277400   -2.81792500
 C                  6.32864900    2.08633700   -1.30881500
 H                  5.69037300    5.36485800   -3.42157600
 H                  4.89719800    4.49993000   -1.23848700
 H                  6.28872800    5.54835600   -0.97989200
 H                  7.78860000    3.58939400   -0.76196900
 H                  6.44789600    3.43611200    0.37930000
 H                  4.81021700    3.04892700   -3.46530600
 H                  6.14740500    3.18613300   -4.60370200
 H                  6.30550800    1.08442100   -3.22807800
 H                  7.70127400    2.13961800   -2.98240800
 H                  7.32045200    4.77546800   -3.10100800
 C                  7.54691700   -3.30126000    0.63335400
 C                  7.23513000   -4.55517400    1.46611900
 C                  7.79761100   -4.44269000    2.89102000
 C                  7.29866400   -3.16868500    3.58900200
 C                  7.61089400   -1.91054000    2.76289000
 C                  7.03660900   -2.03690300    1.34282700
 H                  7.51953700   -5.32772300    3.47717000
 H                  6.14526200   -4.69348200    1.51555200
 H                  7.64125100   -5.44089200    0.96207600
 H                  8.63275800   -3.22160600    0.48424500
 H                  7.08850800   -3.37259500   -0.36086000
 H                  6.21196700   -3.23911400    3.74187600
 H                  7.74971000   -3.07494500    4.58456800
 H                  7.19582700   -1.01723100    3.24554800
 H                  8.69959000   -1.77194800    2.70435700
 H                  8.89675500   -4.42584000    2.84697300
 H                  5.25868300    1.91024200   -1.15068600
 H                  5.94390200   -2.08575500    1.40840800

136
16-IMB1   SCF Done:  E(RM06) =  -2893.44471705
 C                  2.20822300    0.22289800    0.13567000
 C                  3.75005200    0.16873800    0.28689500
 C                  4.63588500    3.86555000   -0.85075800
 C                  3.95469100    4.26975600   -2.01041900
 C                  5.86417500    4.47639900   -0.55782200
 C                  4.48276400    5.25256700   -2.84983700
 H                  3.00075000    3.80594200   -2.25366600
 C                  6.39716100    5.46102500   -1.39431100
 H                  6.40602500    4.17811200    0.33754100
 C                  5.70774000    5.85311000   -2.54436400
 H                  3.93611700    5.55298200   -3.74066200
 H                  7.34923900    5.92380500   -1.14527800
 H                  6.11887700    6.62099200   -3.19487200
 C                  4.06938800    2.77495200    0.03391100
 H                  2.98139000    2.88957700    0.09828700
 O                 -2.70972000    0.47557600    0.55999900
 C                  1.34661200    0.78706700    1.01715600
 C                 -0.13548500    0.83030200    0.71121200
 H                 -0.49104600    1.86985900    0.68318800
 H                 -0.38433500    0.37817000   -0.24958300
 O                 -0.83226700    0.12872000    1.76107500
 C                 -2.18987800   -0.01965800    1.63516500
 O                 -2.77208400   -0.60859100    2.54874600
 C                  4.39724400    1.36562900   -0.49976800
 H                  4.08229500    1.31144400   -1.54851500
 H                  5.48676300    1.24258200   -0.50241100
 H                  4.46958000    2.88136600    1.04864600
 C                  4.75264600   -0.79372700    3.85926600
 C                  5.83109500    0.30475900    3.48899700
 O                  5.59390000    0.51738300    2.06660200
 O                  3.76153300   -0.63857900    2.80290700
 B                  4.33811100    0.03629500    1.75651100
 C                  5.60364100    1.65465400    4.18130500
 H                  5.81209800    1.59620900    5.25494000
 H                  6.27860800    2.39830100    3.74364100
 H                  4.57729700    2.01148400    4.04832600
 C                  7.28516600   -0.12719300    3.67328300
 H                  7.49794000   -0.34230000    4.72664900
 H                  7.52530000   -1.01474900    3.08235300
 H                  7.95196900    0.68174300    3.35449900
 C                  5.27819800   -2.23152300    3.76712400
 H                  4.43612200   -2.92312500    3.87735100
 H                  5.74327300   -2.42756700    2.79780300
 H                  6.00249900   -2.44619000    4.56041600
 C                  4.05807700   -0.58784600    5.20500500
 H                  4.77634200   -0.66244800    6.02975500
 H                  3.55855900    0.38211900    5.26693800
 H                  3.30051100   -1.36623500    5.34781800
 C                  0.98500200   -0.11657300   -3.45940700
 C                  0.62816100   -1.54020800   -2.87652400
 O                  1.35342500   -1.55151800   -1.60478500
 O                  1.31990000    0.64219000   -2.25791000
 B                  1.61916300   -0.24822200   -1.25154000
 C                 -0.85756400   -1.72485500   -2.53818600
 H                 -1.46617300   -1.79161100   -3.44651200
 H                 -0.97839800   -2.65865400   -1.97852400
 H                 -1.25068800   -0.91262100   -1.91931500
 C                  1.09996200   -2.71741500   -3.72689700
 H                  0.60121600   -2.70903000   -4.70302000
 H                  2.17923400   -2.69905400   -3.89174000
 H                  0.84474000   -3.65934600   -3.22944200
 C                  2.23922500   -0.10770000   -4.34185800
 H                  2.50981000    0.93052000   -4.56266500
 H                  3.08854900   -0.57562000   -3.83460900
 H                  2.06696000   -0.62311800   -5.29279500
 C                 -0.16319800    0.59311400   -4.17401500
 H                 -0.47841200    0.02830900   -5.05879500
 H                 -1.02923100    0.72843700   -3.52084400
 H                  0.16717200    1.58301700   -4.50755800
 C                  5.59406800   -2.44742700   -1.81462600
 C                  5.03854400   -3.34034600   -0.63930500
 O                  4.54667200   -2.33693800    0.30199700
 O                  4.80261700   -1.22513000   -1.67930700
 B                  4.34090900   -1.16425400   -0.38410400
 C                  3.83289700   -4.20090600   -1.03109400
 H                  4.11906600   -5.00180100   -1.72118100
 H                  3.41752100   -4.66146600   -0.12825300
 H                  3.04571100   -3.59674100   -1.48999700
 C                  6.08558300   -4.19965600    0.06596600
 H                  6.51722300   -4.92867100   -0.62959800
 H                  6.89732600   -3.59936200    0.48455100
 H                  5.61591800   -4.75543900    0.88463900
 C                  7.05876400   -2.03096400   -1.62776200
 H                  7.30930000   -1.26594800   -2.37029600
 H                  7.23297800   -1.60542000   -0.63373500
 H                  7.73904600   -2.87775900   -1.76691100
 C                  5.39119700   -3.01690100   -3.21530800
 H                  5.95451400   -3.94924300   -3.33721000
 H                  4.33889600   -3.21959100   -3.42700000
 H                  5.75935300   -2.30334100   -3.96072300
 C                  1.67601600    1.45794400    2.33047200
 H                  2.71798900    1.77077200    2.40589600
 H                  1.05116000    2.35314700    2.45061100
 H                  1.46061000    0.79933800    3.17897900
 C                 -6.49214800    0.02168900    0.24633100
 C                 -8.56114800   -0.87243400    0.04826400
 C                 -8.70062600    0.47995900    0.06614200
 N                 -7.42564400    1.01041300    0.18586600
 H                 -9.30130600   -1.65328100   -0.03235200
 H                 -9.58537000    1.09444100    0.00640500
 N                 -7.20479300   -1.13436900    0.16055500
 Cu                -4.58804400    0.21389900    0.44810300
 C                 -7.11230200   -3.31511700    1.35923400
 C                 -6.44968500   -4.70242500    1.37247800
 C                 -6.64429800   -5.43567400    0.03705900
 C                 -6.14359100   -4.58908800   -1.14257800
 C                 -6.80417300   -3.20118900   -1.16392700
 C                 -6.59741300   -2.47910800    0.17699800
 H                 -6.12188900   -6.40048700    0.05688800
 H                 -5.37446700   -4.58606000    1.57074200
 H                 -6.85880400   -5.29605800    2.19925700
 H                 -8.20202400   -3.43146900    1.27741300
 H                 -6.91272700   -2.78193800    2.29683000
 H                 -5.05317200   -4.46866300   -1.06663500
 H                 -6.33707200   -5.10251000   -2.09266200
 H                 -6.39234200   -2.58867300   -1.97567700
 H                 -7.88100800   -3.31023500   -1.35477800
 H                 -7.71266000   -5.65778100   -0.10328100
 C                 -7.55671000    3.18789500   -1.01455200
 C                 -7.18796200    4.67834700   -0.93591800
 C                 -7.75796600    5.33598400    0.32972300
 C                 -7.32102200    4.58267600    1.59499700
 C                 -7.69026500    3.09224800    1.52368500
 C                 -7.10643200    2.44895900    0.25569200
 H                 -7.43952100    6.38456500    0.38616100
 H                 -6.09295500    4.77973100   -0.93647100
 H                 -7.55140700    5.19398400   -1.83336800
 H                 -8.64496200    3.08708800   -1.12977700
 H                 -7.09411100    2.72015400   -1.89261600
 H                 -6.23244200    4.67862100    1.71795700
 H                 -7.77778800    5.03171400    2.48558100
 H                 -7.31942000    2.55844900    2.40736900
 H                 -8.78404800    2.98523000    1.51472200
 H                 -8.85656600    5.34231600    0.27203400
 H                 -5.52694300   -2.29413800    0.31791600
 H                 -6.01281800    2.48411900    0.31562000

118
19-TSB1   SCF Done:  E(RM06) =  -2459.67460873
 C                 -2.88042800    0.54412100   -1.32262400
 C                 -3.60383700    0.32645300   -0.23187100
 C                 -3.49592900    3.79152600    1.63340600
 C                 -4.23627800    4.86210400    1.10861100
 C                 -3.23990200    3.77760400    3.01325000
 C                 -4.70748400    5.88583000    1.93400600
 H                 -4.44078000    4.89440900    0.04022500
 C                 -3.70827500    4.79868100    3.84338700
 H                 -2.66313900    2.95916900    3.43956100
 C                 -4.44514000    5.85770900    3.30627500
 H                 -5.27560700    6.70745900    1.50433600
 H                 -3.49427600    4.76905300    4.90910700
 H                 -4.80792500    6.65499600    3.95002700
 C                 -3.01939100    2.66509200    0.74148900
 H                 -2.06279600    2.27590500    1.11362100
 C                 -2.27334000    0.69473100   -2.47590500
 C                 -0.77654400    0.68599300   -2.67365400
 H                 -0.49023700   -0.15637000   -3.31717400
 H                 -0.46596400    1.60071900   -3.19801000
 C                 -3.08493700    0.88704300   -3.74536900
 H                 -4.15291600    0.76343200   -3.55070100
 H                 -2.91535800    1.88378500   -4.17531300
 H                 -2.78835400    0.14950200   -4.50368800
 C                 -4.03577300    1.50715300    0.65546400
 H                 -4.24673700    1.12303700    1.65999300
 H                 -4.98891400    1.90611800    0.28734600
 H                 -2.82973500    3.04936400   -0.26788000
 C                 -4.17404600   -3.47078900   -1.13489400
 H                 -5.20712600   -3.37122100   -1.48305500
 C                 -3.27941300   -3.71252800   -2.35116600
 H                 -3.55558500   -4.64200100   -2.86493400
 H                 -3.37264000   -2.88464800   -3.06214400
 H                 -2.22610700   -3.78809300   -2.05165500
 C                 -4.09239300   -4.61116500   -0.11944400
 H                 -3.06163000   -4.74887200    0.23339300
 H                 -4.72478100   -4.40274000    0.75026000
 H                 -4.42230500   -5.55743000   -0.56610100
 O                 -3.79051900   -2.24132900   -0.51150300
 H                 -2.81919200   -0.51126200    0.61961700
 C                 -0.87159400   -1.41098900    1.27064600
 H                 -0.55486600   -1.03010500    0.29629900
 C                 -0.39332500   -0.47845700    2.37007500
 H                  0.69934700   -0.42316500    2.35284000
 H                 -0.78029600    0.53533700    2.22094600
 H                 -0.71740300   -0.83662600    3.35423500
 C                 -0.41671200   -2.85074300    1.45853500
 H                 -0.77224500   -3.25434100    2.41372600
 H                 -0.77767900   -3.49444100    0.64819700
 H                  0.67855500   -2.89089700    1.45272100
 O                 -2.34558900   -1.38319700    1.29982100
 H                 -2.76899400   -2.07663800    0.67053400
 C                 -6.96063200   -1.12458200    0.34202300
 C                 -6.92320200   -0.71097000   -1.19408000
 O                 -5.56553100   -0.95833500   -1.57454300
 O                 -5.58953200   -1.05046600    0.74558000
 B                 -4.72037100   -1.07376100   -0.40936700
 C                 -7.83751800   -1.54608700   -2.10124200
 H                 -8.89383600   -1.41459800   -1.83696800
 H                 -7.71140100   -1.22393200   -3.14172900
 H                 -7.60024400   -2.61223300   -2.05301200
 C                 -7.24009100    0.77483600   -1.44301900
 H                 -8.28990800    1.01174500   -1.23429800
 H                 -6.61495100    1.43470600   -0.83646700
 H                 -7.04610400    1.00634000   -2.49683500
 C                 -7.78179800   -0.18565000    1.23526200
 H                 -7.71789400   -0.52425000    2.27624000
 H                 -7.40889600    0.84116900    1.19710500
 H                 -8.84087100   -0.18180800    0.94993600
 C                 -7.45383800   -2.56459700    0.57902100
 H                 -8.52395400   -2.67583100    0.36698600
 H                 -6.90739700   -3.28970300   -0.03049200
 H                 -7.28926200   -2.82282500    1.63153200
 O                  1.77170200    0.34134500   -0.30932300
 O                 -0.10774200    0.59199900   -1.41696300
 C                  1.26311700    0.44200000   -1.48661000
 O                  1.83496700    0.41664400   -2.57860600
 C                  5.52633600   -0.19220900    0.08092200
 C                  7.52558200   -1.10690200    0.61397200
 C                  7.76334200    0.14104700    0.12923700
 N                  6.52993200    0.68524900   -0.19150900
 H                  8.20773700   -1.86093700    0.97467300
 H                  8.69077800    0.67390600   -0.01170500
 N                  6.15281300   -1.29400400    0.57671700
 Cu                 3.64251400    0.07832800   -0.18197700
 C                  5.88039300   -3.74089300    0.20120700
 C                  5.11157700   -4.99223200    0.65537600
 C                  5.26876700   -5.23673300    2.16360100
 C                  4.85464600   -4.00046600    2.97556500
 C                  5.62112400   -2.74549200    2.52764500
 C                  5.44832000   -2.51268000    1.01800600
 H                  4.67274200   -6.10592100    2.46912900
 H                  4.04541800   -4.86740400    0.41620300
 H                  5.46032400   -5.86330300    0.08719700
 H                  6.95842500   -3.90669700    0.33499000
 H                  5.71206800   -3.54805900   -0.86548900
 H                  3.77562200   -3.82797700    2.85019100
 H                  5.02253600   -4.17052600    4.04617200
 H                  5.27176200   -1.86180300    3.07602300
 H                  6.68896600   -2.86697100    2.75673100
 H                  6.31853600   -5.48048200    2.38417600
 C                  6.77002000    3.12563500    0.23119000
 C                  6.51062800    4.52389200   -0.35224500
 C                  7.16788000    4.69328900   -1.73019900
 C                  6.72186100    3.58935800   -2.70059600
 C                  6.98345100    2.18845600   -2.12428300
 C                  6.31358400    2.03373100   -0.74961200
 H                  6.92597700    5.68012500   -2.14455400
 H                  5.42611900    4.68042000   -0.44521000
 H                  6.87914200    5.28637700    0.34503700
 H                  7.84354000    3.00610300    0.43353800
 H                  6.24514200    3.00118100    1.18653900
 H                  5.64745900    3.69896300   -2.90767200
 H                  7.23882600    3.69242100   -3.66260300
 H                  6.60641200    1.41370400   -2.80324000
 H                  8.06626400    2.03148600   -2.02129400
 H                  8.26165200    4.65755900   -1.61755200
 H                  4.39218300   -2.30627000    0.81121500
 H                  5.22761700    2.10446500   -0.87698400

74
17-IMB1   SCF Done:  E(RM06) =  -1660.56715326
 C                  4.49533000    2.30121000    1.94234700
 C                  5.31099300    1.27529900    1.94033500
 C                  6.39874100   -1.18832800   -0.86663200
 C                  5.99391400   -0.93243200   -2.18565100
 C                  7.57508600   -1.92607100   -0.66432900
 C                  6.74147300   -1.39720500   -3.27019700
 H                  5.08108800   -0.36701200   -2.36205700
 C                  8.32628600   -2.39324400   -1.74543800
 H                  7.90193100   -2.13997100    0.35141000
 C                  7.91188000   -2.12952300   -3.05365500
 H                  6.40740700   -1.19107900   -4.28420600
 H                  9.23254500   -2.96663600   -1.56573100
 H                  8.49321800   -2.49486300   -3.89640500
 C                  5.60922400   -0.64661400    0.30605300
 H                  5.70697400   -1.32424600    1.16397600
 C                  3.70988600    3.35278900    1.94732700
 C                  2.23037100    3.28409500    1.63788600
 H                  1.65215200    3.62501000    2.50809300
 H                  1.99114400    3.97466100    0.81681100
 C                  4.21629900    4.74276800    2.27793500
 H                  5.28645500    4.73502800    2.50198300
 H                  4.04337800    5.43137300    1.43946300
 H                  3.68484200    5.15534100    3.14665300
 C                  6.07108300    0.76883900    0.73260800
 H                  7.14470400    0.73186200    0.96678900
 H                  5.94797400    1.46322400   -0.10611700
 H                  4.54300300   -0.60264500    0.05328300
 H                  5.44574500    0.70337400    2.86271300
 O                  0.28871300    0.54510200    0.68840600
 O                  1.85651800    1.95520100    1.28798800
 C                  0.52212200    1.76954100    1.00608000
 O                 -0.27328600    2.71123400    1.07409600
 C                 -3.26503300   -0.55285000   -0.13215400
 C                 -5.08683700   -1.85790400   -0.44206300
 C                 -5.39833100   -0.61021000   -0.88384100
 N                 -4.27312100    0.17422400   -0.68629100
 H                 -5.67708800   -2.76060200   -0.41666300
 H                 -6.30983000   -0.22556300   -1.31396300
 N                 -3.77932600   -1.80436500    0.01513200
 Cu                -1.49419500    0.06242100    0.29534100
 C                 -3.70528900   -3.44283600    1.88679600
 C                 -2.89931700   -4.59943000    2.49932700
 C                 -2.69019400   -5.73847100    1.49041300
 C                 -2.03818700   -5.22596900    0.19740400
 C                 -2.84104100   -4.07067800   -0.42247100
 C                 -3.03625600   -2.93794200    0.59796400
 H                 -2.07324300   -6.52900700    1.93593700
 H                 -1.92079500   -4.22197400    2.82991700
 H                 -3.41210000   -4.96986600    3.39552500
 H                 -4.72343200   -3.78772100    1.65875400
 H                 -3.79648100   -2.61378100    2.59937000
 H                 -1.01820200   -4.87888400    0.41752100
 H                 -1.94223000   -6.03932800   -0.53238000
 H                 -2.33185600   -3.67801000   -1.31130400
 H                 -3.82312400   -4.44114400   -0.74816200
 H                 -3.66259100   -6.19369000    1.25068000
 C                 -4.35155100    1.86553500   -2.51408900
 C                 -4.20592900    3.36274900   -2.83044400
 C                 -5.17184000    4.21487800   -1.99369500
 C                 -5.00012000    3.94088100   -0.49203300
 C                 -5.14556300    2.44541400   -0.16830400
 C                 -4.16774300    1.60988100   -1.00982400
 H                 -5.01250000    5.28019800   -2.20305000
 H                 -3.17238600    3.67583800   -2.62310900
 H                 -4.37617800    3.52969900   -3.90123400
 H                 -5.34873700    1.52182900   -2.82261900
 H                 -3.61684700    1.27698400   -3.07748200
 H                 -4.00573100    4.28343200   -0.17142600
 H                 -5.73260800    4.51501200    0.08875900
 H                 -4.95956300    2.26042300    0.89683600
 H                 -6.17480700    2.12244500   -0.37915400
 H                 -6.20673100    3.98640900   -2.28935700
 H                 -2.05525300   -2.52148800    0.85225000
 H                 -3.14378000    1.87883300   -0.72891900


115
20-TSB1   SCF Done:  E(RM06) =  -2271.09339184
 C                  1.86696300   -0.51014700    1.19937500
 C                  2.68273400   -0.09056600    0.23395900
 C                  1.61747600    3.65422300   -0.35187900
 C                  1.80676900    4.58333900    0.68323800
 C                  1.61724200    4.12769600   -1.67363700
 C                  1.99211500    5.94048400    0.40900000
 H                  1.80636700    4.23731200    1.71499900
 C                  1.80160100    5.48386200   -1.95353800
 H                  1.46993300    3.42428900   -2.49082800
 C                  1.99046500    6.39633700   -0.91201000
 H                  2.13419200    6.64229000    1.22738600
 H                  1.79499800    5.82795500   -2.98502000
 H                  2.13198200    7.45236000   -1.12758900
 C                  1.45547000    2.17914500   -0.05312800
 H                  0.78231200    1.72384800   -0.79103400
 C                  1.14445000   -0.99157700    2.17971700
 C                 -0.32107400   -1.41352300    2.03349400
 H                 -0.34510000   -2.50434400    2.25668700
 H                 -0.85241400   -0.94218500    2.88676300
 O                 -0.88219800   -1.12528300    0.80411900
 C                  1.75588900   -1.17351900    3.55766700
 H                  2.83142700   -0.97761300    3.55096200
 H                  1.28189800   -0.50744300    4.29218700
 H                  1.60050600   -2.20376500    3.90731300
 C                  2.79790600    1.41696800   -0.06165000
 H                  3.28571700    1.53654000   -1.03497100
 H                  3.46810400    1.88820700    0.66895100
 H                  0.98007400    2.05121800    0.92677500
 C                  4.31819200   -3.61763400   -0.42162600
 H                  5.26207500   -3.41129500    0.09311400
 C                  3.53994100   -4.64453400    0.40219700
 H                  4.09929300   -5.58455200    0.49086500
 H                  3.35098000   -4.25866400    1.40978100
 H                  2.57158000   -4.86717400   -0.06447500
 C                  4.61368800   -4.11542400   -1.83758700
 H                  3.68392200   -4.35350800   -2.37108400
 H                  5.14974400   -3.35263500   -2.41206400
 H                  5.22804200   -5.02436500   -1.81397700
 O                  3.56684200   -2.40290800   -0.47862400
 H                  2.11870300   -0.67543200   -0.94716100
 C                  0.50427500   -1.77282300   -2.03895200
 H                  0.08688300   -1.74310900   -1.02458700
 C                 -0.22227800   -0.77477500   -2.92673300
 H                 -1.28479800   -1.03772900   -2.98651100
 H                 -0.14870000    0.23940500   -2.51852600
 H                  0.19307700   -0.77246600   -3.94166200
 C                  0.49050700   -3.18961400   -2.59482500
 H                  0.96131700   -3.23254900   -3.58452300
 H                  1.01018300   -3.88580200   -1.92677300
 H                 -0.54509700   -3.53518800   -2.69309300
 O                  1.90520900   -1.31610500   -1.94891300
 H                  2.53309800   -2.04541300   -1.57848400
 C                 -4.39754700    0.06182800    0.17779500
 C                 -6.62711900    0.08623500   -0.21880800
 C                 -6.20126000    1.37718400   -0.20032400
 N                 -4.83711900    1.34379500    0.04240700
 H                 -7.61204800   -0.32520700   -0.37573400
 H                 -6.74686200    2.29771300   -0.33805200
 N                 -5.51248300   -0.70379100    0.01406200
 Cu                -2.60789300   -0.54519600    0.53521800
 C                 -6.41243700   -2.69747400    1.20469600
 C                 -6.37172400   -4.23288100    1.26886600
 C                 -6.74648900   -4.86526000   -0.07977000
 C                 -5.85977600   -4.32870800   -1.21335900
 C                 -5.89687700   -2.79351800   -1.28376800
 C                 -5.51371400   -2.17770400    0.07152000
 H                 -6.66302500   -5.95779400   -0.02048400
 H                 -5.35956300   -4.55544600    1.55330000
 H                 -7.04684800   -4.58523700    2.05843700
 H                 -7.44610200   -2.36719100    1.03099100
 H                 -6.08859900   -2.26096500    2.15772700
 H                 -4.82301400   -4.65726100   -1.05006300
 H                 -6.17377200   -4.74810900   -2.17717000
 H                 -5.21325300   -2.42484400   -2.05863800
 H                 -6.90792600   -2.46364500   -1.56066300
 H                 -7.79953400   -4.64087200   -0.30550200
 C                 -3.96291600    3.34379700   -1.15421400
 C                 -3.03444600    4.56324400   -1.03501700
 C                 -3.40107700    5.43792100    0.17300800
 C                 -3.41815000    4.61686800    1.47093200
 C                 -4.35055600    3.39975400    1.35886800
 C                 -3.96692600    2.53064800    0.15036900
 H                 -2.69255800    6.27080100    0.26317000
 H                 -1.99529400    4.21988300   -0.93284600
 H                 -3.08045300    5.15001400   -1.96081600
 H                 -4.98459400    3.68402600   -1.37370900
 H                 -3.65135500    2.69925700   -1.98560000
 H                 -2.39847900    4.27157100    1.69474600
 H                 -3.73087700    5.24200300    2.31647000
 H                 -4.30802800    2.79363200    2.27239800
 H                 -5.38858700    3.74275300    1.24575900
 H                 -4.39424600    5.88301100    0.01180200
 H                 -4.47449600   -2.44175100    0.29710200
 H                 -2.96462000    2.12056100    0.31549700
 C                  6.09671700   -0.57258300    1.22364500
 C                  6.32056300   -0.27814300   -0.32483400
 O                  5.01223000   -0.40481600   -0.88726700
 O                  4.86291200   -1.29179800    1.25453200
 B                  4.12239200   -1.10103600    0.02283700
 C                  6.85069800    1.12879400   -0.63534500
 H                  7.84638300    1.28964800   -0.20394600
 H                  6.93374100    1.25526300   -1.72149700
 H                  6.18169700    1.90808700   -0.26134400
 C                  7.24597500   -1.29689800   -1.01777800
 H                  8.28813000   -1.19851800   -0.69071200
 H                  6.92791800   -2.32760700   -0.83892800
 H                  7.21393300   -1.12127400   -2.09940400
 C                  7.18161900   -1.44631600    1.86957200
 H                  6.92056200   -1.63546400    2.91771600
 H                  7.27756500   -2.41523200    1.37212700
 H                  8.16019700   -0.95105300    1.85353300
 C                  5.94519200    0.69943200    2.07903400
 H                  6.88348100    1.26175700    2.15370200
 H                  5.17695200    1.36866600    1.68398600
 H                  5.64499100    0.40892800    3.09267300

71
18-IMB1   SCF Done:  E(RM06) =  -1471.98290069
 C                 -2.10376500    3.73610600    0.34668500
 C                 -3.11220200    3.51489700   -0.46388300
 C                 -5.42885500    0.41911400   -0.93517700
 C                 -5.34011000   -0.61845100    0.00579400
 C                 -6.64080500    0.59004300   -1.62124600
 C                 -6.42698400   -1.45977100    0.25425900
 H                 -4.40791600   -0.76731300    0.54727000
 C                 -7.73125500   -0.24828800   -1.37627500
 H                 -6.72817100    1.38613600   -2.35804500
 C                 -7.62814400   -1.27713800   -0.43653000
 H                 -6.33483300   -2.25993200    0.98478100
 H                 -8.65975500   -0.09992300   -1.92239000
 H                 -8.47432200   -1.93251800   -0.24658000
 C                 -4.26156600    1.35414300   -1.16958500
 H                 -4.29148800    1.73477100   -2.19861200
 C                 -1.11905200    3.97944400    1.17959600
 C                  0.18828900    3.18000400    1.16633400
 H                  1.00129000    3.93977400    1.09417900
 H                  0.29346500    2.76303700    2.19344400
 O                  0.26253300    2.23106000    0.17232700
 C                 -1.20311800    5.08018100    2.21889700
 H                 -2.16417600    5.60186800    2.18447000
 H                 -1.07127700    4.67252700    3.23116200
 H                 -0.40527600    5.82123600    2.06901800
 C                 -4.25235100    2.55516600   -0.19178800
 H                 -5.21016200    3.08763700   -0.28557900
 H                 -4.19058100    2.18517400    0.83824600
 H                 -3.31610000    0.80935600   -1.05767600
 H                 -3.14927300    4.03374300   -1.42652900
 C                  2.31921000   -0.89658900    0.01228600
 C                  4.03773300   -2.35278100   -0.22469800
 C                  2.91544700   -3.08171800    0.01495300
 N                  1.87545500   -2.17616100    0.15677100
 H                  5.05598800   -2.66766000   -0.39235700
 H                  2.77574200   -4.14857800    0.09362800
 N                  3.65496000   -1.02053900   -0.22426700
 Cu                 1.29437700    0.72528500    0.13939000
 C                  5.62158000    0.21761900    0.66453300
 C                  6.54207500    1.42750200    0.43643000
 C                  7.18643200    1.39259500   -0.95732500
 C                  6.12369000    1.28150600   -2.06051300
 C                  5.20230100    0.07068400   -1.84037500
 C                  4.56137100    0.12202800   -0.44426200
 H                  7.79875800    2.28983300   -1.11272800
 H                  5.95635900    2.35217300    0.54313600
 H                  7.31394400    1.45339700    1.21554500
 H                  6.22267700   -0.70234600    0.67320500
 H                  5.12400000    0.28806600    1.63975500
 H                  5.51701800    2.19856400   -2.07461200
 H                  6.60016300    1.20537300   -3.04571700
 H                  4.41412600    0.03998500   -2.60280500
 H                  5.78578300   -0.85531100   -1.94028700
 H                  7.86718700    0.53067400   -1.02051900
 C                 -0.13263300   -3.36068700   -0.71470300
 C                 -1.60260100   -3.70427200   -0.42477000
 C                 -1.76277500   -4.41201900    0.92894600
 C                 -1.14468000   -3.58636200    2.06717200
 C                  0.32750700   -3.24675400    1.78457400
 C                  0.47071500   -2.53264500    0.43110600
 H                 -2.82445400   -4.60053200    1.13262800
 H                 -2.19651700   -2.77888800   -0.42408900
 H                 -1.99950600   -4.32984500   -1.23380400
 H                  0.44352400   -4.28887700   -0.83439500
 H                 -0.04403000   -2.80200700   -1.65465000
 H                 -1.71325900   -2.65305300    2.18985900
 H                 -1.22063700   -4.12736900    3.01851800
 H                  0.73807600   -2.61011600    2.57807400
 H                  0.91989500   -4.17238400    1.77281900
 H                 -1.27058900   -5.39495500    0.88514300
 H                  3.91057200    1.00169300   -0.38814000
 H                 -0.04908700   -1.56960200    0.48355500

133
21-TSB1   SCF Done:  E(RM06) =  -2704.74772013 
 C                  1.84073500    0.45390700    0.28477900
 C                  2.87670500   -0.40027500    0.67074100
 C                  6.57921000    0.60232200    1.38113100
 C                  7.18419900    1.75130600    0.84984500
 C                  7.40111500   -0.49384700    1.69028500
 C                  8.56395900    1.80691600    0.63552600
 H                  6.56588500    2.61239000    0.60542800
 C                  8.78026200   -0.44450800    1.47751000
 H                  6.95053800   -1.39357400    2.10482400
 C                  9.36829700    0.70822800    0.94852500
 H                  9.01074000    2.71017000    0.22653600
 H                  9.39681100   -1.30450900    1.72854900
 H                 10.44221700    0.75024800    0.78481600
 C                  5.08117600    0.52051800    1.58172300
 H                  4.66504900    1.52516500    1.71813700
 C                  0.68204200    0.84532900    0.92155900
 C                 -0.69333600    1.11711000    0.31357300
 H                 -0.82670700    2.21891200    0.32626600
 H                 -0.69891000    0.82204400   -0.74150500
 O                 -1.66496600    0.46939100    1.07662300
 C                  4.35012000   -0.15930800    0.38951700
 H                  4.49299500    0.45656000   -0.49928700
 H                  4.84510800   -1.12031100    0.20268100
 H                  4.86757900   -0.05010700    2.49369400
 C                  1.36676200   -3.44783800    2.34312200
 C                  2.88323700   -3.52712900    2.76955800
 O                  3.50497900   -2.56695700    1.87520800
 O                  1.25931700   -2.09131300    1.83507800
 B                  2.52463500   -1.67557900    1.45365000
 C                  3.13744400   -3.03574300    4.20147200
 H                  2.75459400   -3.74094200    4.94724100
 H                  4.21682200   -2.92954000    4.35560800
 H                  2.67395500   -2.05934300    4.37767400
 C                  3.54703200   -4.88726600    2.56171500
 H                  3.06586000   -5.65642800    3.17697000
 H                  3.50762900   -5.20334700    1.51597500
 H                  4.60097200   -4.83222800    2.85701500
 C                  1.01119100   -4.39302200    1.18711400
 H                  0.01101800   -4.14235000    0.81725100
 H                  1.71466700   -4.29069600    0.35394800
 H                  1.00447100   -5.44075900    1.50711400
 C                  0.36234300   -3.62193000    3.48086900
 H                  0.45394900   -4.61539700    3.93530700
 H                  0.49762300   -2.86850200    4.26116700
 H                 -0.65693300   -3.52301200    3.09077100
 C                  3.14326100    3.82007900   -1.23183400
 C                  1.59253400    4.07444500   -1.15587700
 O                  1.05458400    2.72808200   -1.27878100
 O                  3.26410200    2.49187400   -0.65439500
 B                  2.03742200    1.84135100   -0.81869700
 C                  1.14313500    4.63944500    0.19916700
 H                  1.47756200    5.67421500    0.33260200
 H                  0.04943300    4.62802900    0.24922800
 H                  1.52827800    4.04369300    1.03312400
 C                  1.01691600    4.92045000   -2.28931300
 H                  1.44741100    5.92863000   -2.28231900
 H                  1.20378000    4.46871800   -3.26700600
 H                 -0.06737800    5.01753900   -2.16404800
 C                  3.67777100    3.74147200   -2.66860800
 H                  4.70425500    3.36030800   -2.64560700
 H                  3.08067300    3.06014400   -3.28257500
 H                  3.68934900    4.72549300   -3.15012100
 C                  3.99876000    4.78478500   -0.41266600
 H                  3.87158600    5.81508800   -0.76519600
 H                  3.74844400    4.74742200    0.65066600
 H                  5.05758100    4.52397800   -0.52106600
 C                  2.64766100   -1.24222300   -3.25073600
 C                  1.08165600   -1.08986800   -3.34863100
 O                  0.75315800   -0.41645600   -2.09419000
 O                  3.01373900   -0.11608700   -2.39261600
 B                  1.89848100    0.20674800   -1.64187700
 C                  0.62503100   -0.16015400   -4.47957400
 H                  0.77717800   -0.61748000   -5.46319500
 H                 -0.44397800    0.04680500   -4.36121600
 H                  1.15758900    0.79597700   -4.45414300
 C                  0.30494200   -2.40295200   -3.40455400
 H                  0.56521100   -2.97138400   -4.30497400
 H                  0.49938500   -3.02747500   -2.52907600
 H                 -0.77004800   -2.19317900   -3.43886800
 C                  3.09424600   -2.52155000   -2.53497000
 H                  4.17512200   -2.47854400   -2.36563800
 H                  2.60406200   -2.63027100   -1.56238300
 H                  2.87876700   -3.41265300   -3.13434700
 C                  3.39747000   -1.09176500   -4.57183200
 H                  3.11110700   -1.88288200   -5.27444100
 H                  3.20573500   -0.12329400   -5.04086500
 H                  4.47541000   -1.17372600   -4.39429100
 C                  0.73614100    1.04902400    2.41342400
 H                  1.76360100    1.17102600    2.76961500
 H                  0.13635400    1.91920100    2.71012600
 H                  0.30493900    0.17407600    2.91288400
 C                 -5.26696600   -0.06304200    0.19171500
 C                 -7.20736300   -0.95831800   -0.55927700
 C                 -7.51203500    0.21087300    0.06415800
 N                 -6.31527300    0.74402700    0.51678900
 H                 -7.84444600   -1.68006600   -1.04648000
 H                 -8.46324000    0.69630900    0.21734600
 N                 -5.83213200   -1.10948900   -0.47207300
 Cu                -3.40885800    0.22430400    0.58954300
 C                 -5.44915600   -3.56502700   -0.33360800
 C                 -4.62327200   -4.73170400   -0.89911500
 C                 -4.75900800   -4.83297000   -2.42576800
 C                 -4.39212600   -3.50615100   -3.10703600
 C                 -5.21560200   -2.33499500   -2.54762900
 C                 -5.06629900   -2.24422200   -1.02045900
 H                 -4.12377600   -5.64187900   -2.80842600
 H                 -3.56547400   -4.58455000   -0.63724900
 H                 -4.93748400   -5.66883000   -0.42305600
 H                 -6.51845900   -3.76225500   -0.49420500
 H                 -5.29609700   -3.47111000    0.74864100
 H                 -3.32296800   -3.30183100   -2.95082900
 H                 -4.54373500   -3.57670300   -4.19129900
 H                 -4.90009100   -1.38760500   -3.00194600
 H                 -6.27505600   -2.47945400   -2.80169000
 H                 -5.79579200   -5.09775900   -2.68139900
 C                 -6.61435100    3.21190800    0.38825000
 C                 -6.42797900    4.53091600    1.15529300
 C                 -7.15989600    4.50886600    2.50560000
 C                 -6.73031600    3.30225100    3.35347500
 C                 -6.91738500    1.97975500    2.59258600
 C                 -6.17336700    2.01666000    1.24822900
 H                 -6.97044700    5.44107100    3.05272300
 H                 -5.35487000    4.69968700    1.32645200
 H                 -6.78301000    5.36706700    0.54020500
 H                 -7.67221100    3.09376400    0.11458700
 H                 -6.03773900    3.22176700   -0.54504300
 H                 -5.67190800    3.41145400    3.63121700
 H                 -7.29915700    3.27037500    4.29099000
 H                 -6.55175500    1.13470300    3.18910700
 H                 -7.98808500    1.80982200    2.41190900
 H                 -8.24484000    4.46103500    2.32960100
 H                 -4.02332900   -2.01047100   -0.78017400
 H                 -5.09803000    2.09954700    1.44157800

133
19-IMB1   SCF Done:  E(RM06) =  -2704.85915087
 C                 -1.50203600    0.21355200    0.11779800
 C                 -2.97065000    0.11379900   -0.38103700
 C                 -4.18684200    3.82181400    0.32102200
 C                 -3.83025900    4.32076900    1.58442200
 C                 -5.32186900    4.35881800   -0.30502700
 C                 -4.58187800    5.32285300    2.20152300
 H                 -2.95309800    3.91708400    2.08600200
 C                 -6.07724900    5.36236000    0.30744200
 H                 -5.61354600    3.98685000   -1.28530800
 C                 -5.70963900    5.84885900    1.56443000
 H                 -4.28456300    5.69658400    3.17859200
 H                 -6.95097500    5.76588400   -0.19898300
 H                 -6.29371400    6.63167800    2.04184400
 C                 -3.38707800    2.71120700   -0.32643400
 H                 -2.32161600    2.85789200   -0.11584900
 C                 -0.45566800    0.73014900   -0.57196500
 C                  0.93809100    0.80839000    0.05012800
 H                  1.15635200    1.88769200    0.22374400
 H                  0.91263200    0.35399100    1.05901900
 O                  1.88592000    0.20765100   -0.77068800
 C                 -3.81057000    1.31624500    0.17762500
 H                 -3.75263900    1.31328200    1.27218400
 H                 -4.86709200    1.16443800   -0.07317200
 H                 -3.51410900    2.75648400   -1.41424100
 C                 -3.16879400   -1.03339500   -4.03368300
 C                 -4.29839200    0.07076100   -3.96141300
 O                 -4.37939300    0.34611400   -2.53353900
 O                 -2.42134300   -0.80506300   -2.80505000
 B                 -3.21320700   -0.09436000   -1.93624400
 C                 -3.91897800    1.39072300   -4.64552900
 H                 -3.89579500    1.28825800   -5.73584700
 H                 -4.66604400    2.15075800   -4.39189900
 H                 -2.94172200    1.75506700   -4.31285400
 C                 -5.67755800   -0.37821300   -4.44191300
 H                 -5.65504000   -0.64225200   -5.50537600
 H                 -6.04462300   -1.23919300   -3.87739100
 H                 -6.39517200    0.43994300   -4.31412300
 C                 -3.70579600   -2.46825400   -3.96751400
 H                 -2.86191500   -3.15640700   -3.85061300
 H                 -4.36812600   -2.60853700   -3.10963900
 H                 -4.24433600   -2.73928700   -4.88216600
 C                 -2.20876800   -0.89750000   -5.21482500
 H                 -2.73947700   -1.02317500   -6.16580800
 H                 -1.70479000    0.07214100   -5.22404400
 H                 -1.44061100   -1.67620300   -5.15307200
 C                 -1.28899500    0.20134300    3.92449300
 C                 -0.69146400   -1.21935900    3.58196700
 O                 -1.03331900   -1.37288500    2.16941700
 O                 -1.31783300    0.85261000    2.62090700
 B                 -1.26373600   -0.11884800    1.64147000
 C                  0.83871900   -1.28818800    3.67897200
 H                  1.17428300   -1.25510300    4.72113100
 H                  1.17973500   -2.23213700    3.24041400
 H                  1.32181800   -0.47114500    3.13447400
 C                 -1.29897800   -2.37934000    4.36775700
 H                 -1.08739400   -2.27187000    5.43796600
 H                 -2.38132700   -2.44215700    4.23609500
 H                 -0.85765800   -3.32450800    4.03292900
 C                 -2.73788900    0.15490500    4.42629600
 H                 -3.12810100    1.17713500    4.48005200
 H                 -3.37924300   -0.41371900    3.74620900
 H                 -2.80393000   -0.28643300    5.42675400
 C                 -0.43815600    1.04812400    4.86954400
 H                 -0.34558400    0.56574900    5.84949400
 H                  0.56504100    1.22113600    4.47152100
 H                 -0.91471000    2.02333900    5.01907100
 C                 -5.17050800   -2.52189900    1.31741200
 C                 -4.25136800   -3.42914000    0.41217800
 O                 -3.58482300   -2.44315700   -0.43327500
 O                 -4.45517000   -1.24767800    1.30984600
 B                 -3.65249000   -1.21949700    0.19052900
 C                 -3.14860900   -4.16096100    1.18477300
 H                 -3.56140700   -4.94231700    1.83195800
 H                 -2.47029700   -4.63612200    0.46784600
 H                 -2.56049700   -3.46646400    1.79035000
 C                 -5.00070200   -4.41258700   -0.48398700
 H                 -5.54885800   -5.14498900    0.11995300
 H                 -5.71082400   -3.90821400   -1.14379100
 H                 -4.28618500   -4.96025500   -1.10803100
 C                 -6.55028000   -2.24180300    0.70624300
 H                 -7.04801700   -1.46267800    1.29333800
 H                 -6.46992600   -1.88465700   -0.32608000
 H                 -7.18490200   -3.13438700    0.71555800
 C                 -5.32956400   -2.99303400    2.75963900
 H                 -5.84141500   -3.96175300    2.79416700
 H                 -4.36701500   -3.09284200    3.26623300
 H                 -5.93719100   -2.27290700    3.31869800
 C                 -0.47745300    1.31552500   -1.96363900
 H                 -1.47466200    1.61329300   -2.29246500
 H                  0.16254700    2.20828000   -1.99045900
 H                 -0.07528100    0.61382100   -2.70087500
 C                  5.60306700    0.03101100   -0.33993700
 C                  7.70113300   -0.80436600   -0.16205200
 C                  7.80199100    0.55122300   -0.18188600
 N                  6.51107500    1.04522300   -0.28966200
 H                  8.46431700   -1.56360400   -0.08935600
 H                  8.66953500    1.19062500   -0.12994600
 N                  6.35131600   -1.10430400   -0.25996900
 Cu                 3.69171500    0.16413000   -0.50934400
 C                  6.26916400   -3.28174000   -1.46626400
 C                  5.64593000   -4.68741400   -1.45919900
 C                  5.91693300   -5.41956900   -0.13666700
 C                  5.44111700   -4.59210400    1.06655800
 C                  6.06289400   -3.18621700    1.06799600
 C                  5.78117900   -2.46463300   -0.25945100
 H                  5.42233700   -6.39915300   -0.13983100
 H                  4.56042500   -4.60103600   -1.61160100
 H                  6.03672200   -5.26626400   -2.30522800
 H                  7.36430500   -3.36759900   -1.43032800
 H                  6.01672100   -2.75085900   -2.39255000
 H                  4.34573500   -4.50153600    1.03512600
 H                  5.68717300   -5.10382000    2.00533800
 H                  5.66688500   -2.58875900    1.89851000
 H                  7.14902400   -3.26611200    1.21539100
 H                  6.99625100   -5.61103200   -0.04206900
 C                  6.58528000    3.21334200    0.93026000
 C                  6.17466000    4.69357300    0.86914300
 C                  6.71903600    5.38005300   -0.39246500
 C                  6.29652600    4.62748900   -1.66307500
 C                  6.70833800    3.14740100   -1.60894000
 C                  6.15002500    2.47406800   -0.34514100
 H                  6.37088400    6.41978500   -0.43639700
 H                  5.07729200    4.76435100    0.87620700
 H                  6.52829900    5.21012500    1.77003600
 H                  7.67657700    3.14168900    1.03944200
 H                  6.14041900    2.72371900    1.80548400
 H                  5.20499500    4.69396800   -1.77900900
 H                  6.73541300    5.09849200   -2.55137800
 H                  6.34846500    2.61230600   -2.49645700
 H                  7.80488300    3.07232000   -1.60695000
 H                  7.81737100    5.41679900   -0.34040100
 H                  4.70113800   -2.30698100   -0.35292200
 H                  5.05567100    2.47627500   -0.39943000


88
22-TSB1   SCF Done:  E(RM06) =  -1767.6667750 
 O                  1.23675900   -0.40629800    0.84113600
 C                  1.80742500   -1.72290500   -2.36836300
 C                  2.22837100   -2.83043700   -1.31428000
 O                  2.75666000   -2.06125000   -0.23061600
 O                  1.53581600   -0.58616300   -1.54203900
 B                  2.12779900   -0.76131400   -0.23132200
 C                  1.02844400   -3.64101400   -0.78720100
 H                  0.60914700   -4.30976600   -1.54816700
 H                  1.36254000   -4.25427900    0.05761900
 H                  0.23223200   -2.98227700   -0.42598200
 C                  3.30613600   -3.80352400   -1.80162100
 H                  2.96296000   -4.37997800   -2.66933900
 H                  4.22798400   -3.28260100   -2.07537400
 H                  3.54932600   -4.51471200   -1.00312100
 C                  2.92618000   -1.36124100   -3.36160300
 H                  2.62658600   -0.46634800   -3.91938200
 H                  3.86886400   -1.13610500   -2.85537300
 H                  3.11070800   -2.16457900   -4.08473400
 C                  0.54419300   -2.05693200   -3.17226400
 H                  0.67887600   -2.96367500   -3.77474100
 H                 -0.32305600   -2.19809300   -2.52136600
 H                  0.31567900   -1.23233000   -3.85839400
 C                 -2.34402200    0.59775100    0.01180500
 C                 -4.15964000    1.82015600   -0.56627300
 C                 -4.59707500    0.58293900   -0.21013500
 N                 -3.47424400   -0.15047500    0.14075900
 H                 -4.70675800    2.68799000   -0.90038900
 H                 -5.59519200    0.17476000   -0.17761500
 N                 -2.78086600    1.81098000   -0.42456000
 Cu                -0.52618300    0.07305200    0.36163300
 C                 -1.95533900    3.38274200   -2.16957200
 C                 -1.00038800    4.55733400   -2.43689700
 C                 -1.27870600    5.73869100   -1.49548300
 C                 -1.23002400    5.30243000   -0.02353600
 C                 -2.18550900    4.13015100    0.25163200
 C                 -1.89063100    2.95567800   -0.69476000
 H                 -0.55387100    6.54287900   -1.67469300
 H                  0.03597600    4.21740300   -2.29722000
 H                 -1.08939400    4.87194700   -3.48410500
 H                 -2.98337400    3.68207500   -2.41749000
 H                 -1.70438500    2.52678600   -2.80818800
 H                 -0.20455500    4.99866400    0.23203100
 H                 -1.48156500    6.14349300    0.63439900
 H                 -2.09402900    3.79221600    1.29142000
 H                 -3.22353400    4.46160600    0.10842200
 H                 -2.27280600    6.15419500   -1.71830300
 C                 -4.27334200   -1.71511800    1.90412500
 C                 -4.24232600   -3.17677300    2.37917200
 C                 -4.75069900   -4.13600800    1.29247100
 C                 -3.97191600   -3.95684300   -0.01933100
 C                 -4.00167600   -2.49724400   -0.50083700
 C                 -3.48350300   -1.55314400    0.59572700
 H                 -4.67218300   -5.17421500    1.63905800
 H                 -3.21084900   -3.44640500    2.64877900
 H                 -4.84205200   -3.27893400    3.29203700
 H                 -5.31506300   -1.40530400    1.74136500
 H                 -3.85331500   -1.04997100    2.66886700
 H                 -2.92725000   -4.26476500    0.13309200
 H                 -4.38076700   -4.60979600   -0.80032800
 H                 -3.39274800   -2.37478200   -1.40521600
 H                 -5.03175400   -2.21911200   -0.76424400
 H                 -5.81840500   -3.94405000    1.10959100
 H                 -0.88511200    2.57616300   -0.48266300
 H                 -2.43047900   -1.78447400    0.79039800
 C                  4.75553800    0.08112900   -0.26523900
 H                  4.76199800   -0.63713600   -1.08586100
 C                  5.40726900    1.38491000   -0.71541300
 H                  6.45715200    1.21444100   -0.98198300
 H                  4.89077500    1.79387600   -1.59051700
 H                  5.37869600    2.13626200    0.08360200
 C                  5.44235600   -0.54947600    0.94285700
 H                  5.45980100    0.13672200    1.79801600
 H                  4.92606700   -1.46877200    1.23292300
 H                  6.48081200   -0.79945800    0.69342700
 O                  3.35324800    0.33877300   -0.00000800
 H                  1.71550700    0.37171300    1.58878200
 C                  2.92310400    0.82759200    3.37550000
 H                  3.48743700   -0.11959700    3.28084100
 C                  3.87602700    1.89145900    3.92669600
 H                  4.29630800    1.59266000    4.89567000
 H                  4.70830900    2.06676300    3.23419400
 H                  3.34510900    2.84302700    4.05937600
 C                  1.75438500    0.57579700    4.33563100
 H                  1.16885300    1.49468600    4.47118600
 H                  1.08686400   -0.19682700    3.93517600
 H                  2.10669200    0.24332900    5.32078500
 O                  2.43758600    1.23836000    2.11134200
 H                  3.17900000    0.84325400    0.92421200


88
20-IMB1   SCF Done:  E(RM06) =  -1767.69844178 
 O                  1.08780200   -0.81222000    0.94432200
 C                  1.07281100   -2.44614200   -2.00962200
 C                  1.74137800   -3.35658100   -0.89363300
 O                  2.58609400   -2.44183300   -0.20116100
 O                  1.09279700   -1.13975700   -1.42373500
 B                  1.98516400   -1.11622000   -0.25414600
 C                  0.71585300   -3.94935100    0.09561000
 H                  0.09428900   -4.72525500   -0.36748600
 H                  1.26112900   -4.40628700    0.92985100
 H                  0.06400000   -3.17636000    0.51041500
 C                  2.60192900   -4.50343800   -1.43722000
 H                  2.00837400   -5.20335100   -2.03825100
 H                  3.42772400   -4.13313500   -2.05056700
 H                  3.03494600   -5.06587900   -0.60105100
 C                  1.88419500   -2.40751100   -3.31756100
 H                  1.48890600   -1.60967900   -3.95733500
 H                  2.94115600   -2.19605100   -3.13149300
 H                  1.81671900   -3.35075700   -3.87286500
 C                 -0.37556600   -2.81835200   -2.35131700
 H                 -0.44762800   -3.83911700   -2.74682000
 H                 -1.02755600   -2.73950200   -1.47676300
 H                 -0.76224100   -2.13616800   -3.11869600
 C                 -2.18695400    0.98363100    0.06122000
 C                 -3.64655900    2.62789000   -0.47653800
 C                 -4.37342300    1.51931100   -0.17500100
 N                 -3.46479900    0.52441500    0.15147100
 H                 -3.96328400    3.61367800   -0.77989700
 H                 -5.44040800    1.36012700   -0.16665800
 N                 -2.31239600    2.28267000   -0.32661300
 Cu                -0.54561600    0.03919400    0.40185000
 C                 -1.07847300    3.64544700   -2.00859800
 C                  0.12991600    4.57334100   -2.21490300
 C                  0.09268400    5.77299200   -1.25649400
 C                 -0.01530300    5.31497500    0.20537100
 C                 -1.22360800    4.38959400    0.41987800
 C                 -1.17067200    3.19218900   -0.54274500
 H                  0.98803200    6.39257100   -1.39289100
 H                  1.05504200    4.00329400   -2.04689900
 H                  0.15635400    4.91502400   -3.25700900
 H                 -1.99955400    4.17796900   -2.28432400
 H                 -1.00582400    2.76505900   -2.65893600
 H                  0.90309400    4.78041100    0.48799200
 H                 -0.09314500    6.18100900    0.87425500
 H                 -1.25417500    4.02531600    1.45435600
 H                 -2.15095200    4.95319900    0.24610900
 H                 -0.77153300    6.40744800   -1.50325300
 C                 -4.60067200   -0.86009000    1.87968700
 C                 -4.94383700   -2.29907000    2.29770900
 C                 -5.70249100   -3.04480900    1.18987200
 C                 -4.92483300   -3.01738100   -0.13428300
 C                 -4.58298200   -1.58070100   -0.56034000
 C                 -3.82013600   -0.84866100    0.55521400
 H                 -5.89242400   -4.08166400    1.49475700
 H                 -4.01395100   -2.83907300    2.52872700
 H                 -5.53399900   -2.28167200    3.22227100
 H                 -5.52759100   -0.28218800    1.76005600
 H                 -4.00775300   -0.36214400    2.65698400
 H                 -3.99404200   -3.59215500   -0.02145200
 H                 -5.50165000   -3.50782600   -0.92807900
 H                 -3.97960300   -1.58051400   -1.47641900
 H                 -5.51084300   -1.03575000   -0.78411100
 H                 -6.68570100   -2.57364900    1.04282900
 H                 -0.28832100    2.58727900   -0.30570900
 H                 -2.85666600   -1.34635300    0.71142300
 C                  3.97751600    0.06868700   -1.23901800
 H                  3.58339800   -0.37270500   -2.16358400
 C                  4.25117200    1.55058800   -1.49929500
 H                  4.99991000    1.68151900   -2.29042600
 H                  3.33256200    2.06361400   -1.80724600
 H                  4.62682900    2.04211100   -0.59222700
 C                  5.24805600   -0.68574500   -0.83731900
 H                  5.68972900   -0.24720700    0.06764400
 H                  5.01017800   -1.73296000   -0.63201400
 H                  6.00094500   -0.64263200   -1.63532300
 O                  2.97984700   -0.02990800   -0.22849700
 H                  1.58467800   -0.33239000    1.64269500
 C                  3.84547000    0.16698500    3.21047000
 H                  4.10291700   -0.82565700    2.81000900
 C                  5.11387100    1.01858500    3.27673900
 H                  5.86652600    0.55309800    3.92512600
 H                  5.55706800    1.14046100    2.28106300
 H                  4.88479300    2.01585800    3.67235300
 C                  3.19693900   -0.00783200    4.57871500
 H                  2.90651700    0.96619600    4.99215400
 H                  2.29857400   -0.63167200    4.50631500
 H                  3.89128700   -0.48537200    5.27951500
 O                  2.87323700    0.78155800    2.34973700
 H                  3.15469100    0.65073800    1.40901600

56
23-TSB1   SCF Done:  E(RM06) =  -1162.77712434
 O                  0.33738900    2.34104500    2.38109300
 C                 -0.14315700   -0.75716200    0.07742900
 C                 -0.98998800   -2.71496900   -0.69104900
 C                  0.36357100   -2.83381100   -0.67853000
 N                  0.86488600   -1.62906000   -0.20678000
 H                 -1.75282700   -3.41778600   -0.98787800
 H                  0.99778700   -3.65951100   -0.96152100
 N                 -1.28224500   -1.44044500   -0.22692800
 Cu                 0.01514000    1.04625800    0.75277000
 C                 -3.37086000   -0.79721500   -1.41910200
 C                 -4.76867600   -0.18331000   -1.23974100
 C                 -5.59501500   -0.95144600   -0.19726300
 C                 -4.85039300   -1.05051800    1.14264600
 C                 -3.45279600   -1.66653500    0.96928500
 C                 -2.63688400   -0.88230500   -0.07118800
 H                 -6.56784300   -0.46447200   -0.05325700
 H                 -4.66404800    0.86402900   -0.92109500
 H                 -5.28958600   -0.16673400   -2.20509700
 H                 -3.46642500   -1.80591600   -1.84497100
 H                 -2.77391700   -0.20353700   -2.12238700
 H                 -4.75023500   -0.04537500    1.57768900
 H                 -5.42870100   -1.64642200    1.85961100
 H                 -2.91239100   -1.67770400    1.92408800
 H                 -3.55169200   -2.71080200    0.64114300
 H                 -5.80175800   -1.96457400   -0.57295000
 C                  2.93312700   -2.22569000    1.04099000
 C                  4.41443600   -1.86872000    1.24322200
 C                  5.19350400   -1.91490800   -0.07979200
 C                  4.54108300   -1.01875000   -1.14312500
 C                  3.06021600   -1.37414700   -1.35224800
 C                  2.29321800   -1.31721700   -0.02132700
 H                  6.23456300   -1.60905400    0.08430500
 H                  4.48646300   -0.85878000    1.67241200
 H                  4.86086100   -2.55315900    1.97523000
 H                  2.84933400   -3.27368400    0.72050400
 H                  2.37923000   -2.12998100    1.98312800
 H                  4.61905900    0.03250600   -0.82979000
 H                  5.07726800   -1.10243800   -2.09658800
 H                  2.59487400   -0.68888600   -2.07157400
 H                  2.98316200   -2.38652100   -1.77306800
 H                  5.22322900   -2.95135400   -0.44756700
 H                 -2.47151300    0.13411000    0.30383900
 H                  2.30232700   -0.28512400    0.34675400
 H                 -0.46195800    2.40136700    2.92923900
 C                  0.96669200    3.82177100   -0.50927200
 H                  1.96126500    3.58194400   -0.08113300
 C                  0.98304800    3.38639900   -1.97792900
 H                  1.77463000    3.89583200   -2.54323600
 H                  1.14895800    2.30456000   -2.05329200
 H                  0.02010100    3.61456700   -2.45365700
 C                  0.76615500    5.33823500   -0.38221800
 H                 -0.19921100    5.63127500   -0.81551700
 H                  0.76739400    5.63828300    0.67305000
 H                  1.55911300    5.89919800   -0.89514000
 O                 -0.04637900    3.13531000    0.19013600
 H                  0.16316400    3.00015000    1.40978900


95  
21-IMB1   SCF Done:  E(RM06) =  -1908.63330180
 C                  2.32457100    0.77890300    0.18321800
 C                  3.93210300    2.21834900   -0.49904100
 C                  4.52461900    1.01174100   -0.29505700
 N                  3.52706700    0.14318100    0.11868300
 H                  4.34970000    3.15764300   -0.82629100
 H                  5.55325000    0.70770200   -0.41042900
 N                  2.58773400    2.05772100   -0.20249500
 Cu                 0.64006700    0.05351900    0.77571400
 C                  1.86277200    4.21724100    0.79255000
 C                  0.78464700    5.31245700    0.75275100
 C                  0.63878500    5.91073100   -0.65427200
 C                  0.36828500    4.81816900   -1.69878900
 C                  1.44560600    3.72125800   -1.66635200
 C                  1.57393300    3.12926000   -0.25418600
 H                 -0.17028900    6.65185300   -0.66680900
 H                 -0.17765800    4.88224300    1.06585900
 H                  1.03039400    6.09629200    1.47986600
 H                  2.84645100    4.66412700    0.59154200
 H                  1.91318300    3.76034300    1.78880000
 H                 -0.61393500    4.36390900   -1.50436400
 H                  0.31920900    5.25290200   -2.70481700
 H                  1.20421000    2.92230200   -2.37808200
 H                  2.41086800    4.14830700   -1.97226400
 H                  1.56233400    6.44689800   -0.91904000
 C                  4.38230900   -2.07095300   -0.64530300
 C                  4.55187500   -3.54426800   -0.24017700
 C                  5.34545500   -3.68419600    1.06745100
 C                  4.70804200   -2.86317300    2.19826500
 C                  4.53457800   -1.38896900    1.79933500
 C                  3.73223300   -1.26921300    0.49303600
 H                  5.41017100   -4.74025700    1.35834200
 H                  3.55897700   -3.99995800   -0.11440700
 H                  5.04866500   -4.09224100   -1.05029700
 H                  5.36684100   -1.64336900   -0.88016300
 H                  3.76793300   -1.98675700   -1.54991200
 H                  3.72419100   -3.28770700    2.44559200
 H                  5.31585500   -2.92807700    3.10918700
 H                  4.02396900   -0.83118100    2.59433900
 H                  5.52159900   -0.92533300    1.66166500
 H                  6.37680900   -3.33767900    0.90470000
 H                  0.63388400    2.63073200    0.00608800
 H                  2.72214700   -1.65775100    0.66390800
 C                 -1.24147200   -0.55272500    2.98522500
 H                 -2.25825300   -0.18516500    3.14995400
 C                 -1.12609800   -1.98089500    3.51680900
 H                 -1.33821600   -2.02075000    4.59334900
 H                 -1.83516600   -2.62901900    2.99474400
 H                 -0.11219700   -2.37093200    3.35421600
 C                 -0.27307000    0.40071000    3.68285000
 H                  0.76845700    0.08027200    3.54141200
 H                 -0.37723600    1.41919300    3.29073000
 H                 -0.47164400    0.42828700    4.76204000
 O                 -1.01548500   -0.55132900    1.56436700
 C                 -4.33555900    0.58776600    0.78489800
 C                 -4.52250200   -0.95934500    1.14134000
 O                 -3.23163900   -1.52650800    0.93472600
 O                 -2.92784900    0.78062200    0.82187500
 B                 -2.22935600   -0.49394700    0.60278300
 C                 -4.94005100   -1.21477900    2.60340700
 H                 -5.95937000   -0.86564600    2.81007000
 H                 -4.90972100   -2.29381500    2.79642300
 H                 -4.26442600   -0.73313100    3.31564400
 C                 -5.52435000   -1.69920200    0.23770800
 H                 -6.54205200   -1.30093300    0.33718100
 H                 -5.23288700   -1.64606200   -0.81494000
 H                 -5.55214400   -2.75875500    0.52038800
 C                 -4.84711400    0.95914100   -0.62315500
 H                 -4.60052400    2.01028900   -0.81821100
 H                 -4.36014800    0.36066900   -1.39684200
 H                 -5.93445000    0.84805800   -0.71654600
 C                 -4.98197100    1.55046300    1.79230700
 H                 -6.07277600    1.43595900    1.82441700
 H                 -4.59032100    1.40621700    2.80328200
 H                 -4.76475500    2.58435500    1.49720100
 C                 -1.40676500   -0.95188600   -3.30810600
 C                 -0.64781200   -2.16740600   -2.65737300
 O                 -0.59378900   -1.78369400   -1.25475700
 O                 -2.17130700   -0.42826400   -2.18900400
 B                 -1.60755600   -0.85914200   -0.99354900
 C                 -1.43491400   -3.48422900   -2.72237200
 H                 -1.48606600   -3.87846600   -3.74343800
 H                 -0.93544200   -4.22978400   -2.09403200
 H                 -2.45545500   -3.35905500   -2.34606300
 C                  0.77632300   -2.39209200   -3.16301900
 H                  0.78129400   -2.63084300   -4.23324600
 H                  1.40725200   -1.51401800   -3.00066800
 H                  1.22765700   -3.23718000   -2.63058700
 C                 -0.47287900    0.17333900   -3.77587500
 H                 -1.07425800    1.05402800   -4.02663500
 H                  0.23178500    0.45854700   -2.98777400
 H                  0.09869200   -0.11360200   -4.66560100
 C                 -2.37704600   -1.31628400   -4.43136700
 H                 -1.84797700   -1.76660500   -5.27968100
 H                 -3.14619000   -2.01453600   -4.09132600
 H                 -2.87983500   -0.41153100   -4.79156600

95    
24-TSB1   SCF Done:  E(RM06) =  -1908.63169585
 C                  2.20762300   -0.74368800    0.20171700
 C                  4.01840500   -2.05878100    0.56423900
 C                  4.47258400   -0.81045300    0.27676100
 N                  3.35387000   -0.02099200    0.05907600
 H                  4.55739300   -2.96438800    0.79517800
 H                  5.47993800   -0.42967800    0.21012600
 N                  2.63381400   -1.99915700    0.51173200
 Cu                 0.35774200   -0.04726600    0.02474500
 C                  1.98687100   -4.28373800   -0.23095900
 C                  1.02809700   -5.45636900    0.02998400
 C                  1.11385800   -5.94412700    1.48387000
 C                  0.87126600   -4.79439100    2.47288800
 C                  1.82595200   -3.61686600    2.21910300
 C                  1.73036900   -3.13754300    0.76115400
 H                  0.38827000   -6.74936900    1.65548700
 H                 -0.00117600   -5.13590300   -0.18643600
 H                  1.25362300   -6.27617700   -0.66333800
 H                  3.02385100   -4.63244000   -0.12701700
 H                  1.87213600   -3.91055500   -1.25622100
 H                 -0.16669300   -4.44453000    2.37513200
 H                  0.98747100   -5.14563800    3.50573200
 H                  1.59722700   -2.78149500    2.89251500
 H                  2.85802700   -3.92963200    2.43099000
 H                  2.11051900   -6.37386000    1.66410900
 C                  4.08097200    2.24830200    0.78514100
 C                  4.07290300    3.73836500    0.40676300
 C                  4.70066900    3.97529300   -0.97496300
 C                  4.01674900    3.12034300   -2.05217600
 C                  4.02358200    1.62892600   -1.68022700
 C                  3.38504900    1.40963600   -0.29896900
 H                  4.63780800    5.03827600   -1.24039200
 H                  3.03551700    4.10284100    0.40097900
 H                  4.60479500    4.31511700    1.17367600
 H                  5.11948100    1.90788300    0.90089500
 H                  3.57881300    2.09030600    1.74780300
 H                  2.97675100    3.45521200   -2.17626200
 H                  4.50957700    3.25968800   -3.02242400
 H                  3.47996700    1.04142800   -2.43024900
 H                  5.05865100    1.25915300   -1.66535700
 H                  5.77076800    3.72253000   -0.93569400
 H                  0.72683700   -2.73824300    0.58335600
 H                  2.33133800    1.70370500   -0.34761300
 C                 -1.10927400   -0.39749600   -3.40333500
 H                 -1.74284700   -1.28543900   -3.27530400
 C                 -1.82660400    0.60375100   -4.31000600
 H                 -2.03935200    0.16434000   -5.29322800
 H                 -2.77264600    0.91927400   -3.85884300
 H                 -1.20580800    1.49617100   -4.45924800
 C                  0.23236900   -0.83998600   -3.98257500
 H                  0.90342900    0.02098200   -4.09656600
 H                  0.71775300   -1.56644100   -3.32050500
 H                  0.10134200   -1.30459000   -4.96780700
 O                 -0.87501100    0.20319900   -2.11991500
 C                 -3.09720300   -1.77772600   -0.07296300
 C                 -3.99799600   -0.58256400   -0.59921000
 O                 -3.04077500    0.44328100   -0.93430500
 O                 -1.82949400   -1.51709500   -0.70254800
 B                 -1.73527800   -0.12495700   -1.02754400
 C                 -4.76424000   -0.92063100   -1.88897300
 H                 -5.56471200   -1.64846900   -1.71208700
 H                 -5.22075400   -0.00434400   -2.27976100
 H                 -4.09949100   -1.32010000   -2.66130400
 C                 -4.98200800   -0.02825800    0.43418400
 H                 -5.69814900   -0.79606300    0.75134600
 H                 -4.46160000    0.35073900    1.31630100
 H                 -5.55371800    0.79739100   -0.00578200
 C                 -2.90396200   -1.77493400    1.45219100
 H                 -2.15731600   -2.53440400    1.71413100
 H                 -2.54828700   -0.80721100    1.81253000
 H                 -3.83286200   -2.02863900    1.97647600
 C                 -3.56952200   -3.16840100   -0.50867400
 H                 -4.56670300   -3.39159900   -0.11078700
 H                 -3.60005500   -3.26830900   -1.59693100
 H                 -2.87972300   -3.92768500   -0.12167800
 C                 -1.79809700    2.72095600    2.29536600
 C                 -1.66541800    3.55829600    0.97040500
 O                 -0.91168900    2.65788000    0.10931900
 O                 -1.68511100    1.35225600    1.81386100
 B                 -1.05664800    1.35181100    0.56823200
 C                 -3.00611400    3.82206500    0.27188400
 H                 -3.63671700    4.51084700    0.84550800
 H                 -2.81288800    4.27532100   -0.70694800
 H                 -3.55030400    2.88900600    0.10393800
 C                 -0.88794100    4.86709500    1.10632600
 H                 -1.39888100    5.55981800    1.78595200
 H                  0.12716700    4.70387100    1.47835300
 H                 -0.81335300    5.35386600    0.12726800
 C                 -0.63808600    2.94012700    3.27827600
 H                 -0.70113600    2.19202600    4.07635400
 H                  0.33163700    2.82239100    2.78353900
 H                 -0.67534200    3.93323600    3.74001000
 C                 -3.12833200    2.87544700    3.03152600
 H                 -3.26576300    3.90569400    3.38143500
 H                 -3.97842200    2.60971200    2.39831900
 H                 -3.14254200    2.21980200    3.90985600

95    
22-IMB1  SCF Done:  E(RM06) =  -1908.6479110 
 C                  2.24336900   -1.20333300    0.62277700
 C                  2.74996900   -3.37446300    1.04724200
 C                  3.77137000   -2.85437700    0.31576400
 N                  3.44410200   -1.52999900    0.06644900
 H                  2.60958800   -4.36697200    1.44653900
 H                  4.68225600   -3.31047000   -0.03999500
 N                  1.82772200   -2.35367700    1.22275900
 Cu                 1.35857000    0.59017900    0.61537400
 C                 -0.34991600   -3.55473100    1.37342800
 C                 -1.66940200   -3.65058800    2.15735200
 C                 -1.42736700   -3.87704300    3.65701100
 C                 -0.50259600   -2.80008600    4.24328500
 C                  0.82246000   -2.71326500    3.46936500
 C                  0.56322100   -2.47337300    1.97312800
 H                 -2.38330400   -3.88798400    4.19625300
 H                 -2.23921900   -2.72355900    2.00804000
 H                 -2.28128800   -4.46188200    1.74294100
 H                  0.16487500   -4.52555000    1.40394600
 H                 -0.54799900   -3.32022700    0.32113200
 H                 -1.00783800   -1.82425000    4.20075900
 H                 -0.29883500   -3.00319700    5.30212400
 H                  1.44953900   -1.90454800    3.86487900
 H                  1.38355500   -3.65004500    3.59602500
 H                 -0.97011300   -4.86662700    3.80634400
 C                  5.61860600   -0.31951500   -0.00933800
 C                  6.45410800    0.69228400   -0.81007100
 C                  6.64966800    0.23972000   -2.26477700
 C                  5.30237400   -0.03920300   -2.94789700
 C                  4.46335000   -1.05205700   -2.15269600
 C                  4.27153800   -0.58241100   -0.70175800
 H                  7.20689200    1.00119400   -2.82524800
 H                  5.94642000    1.66778000   -0.79828100
 H                  7.42491800    0.83794500   -0.31997200
 H                  6.17337500   -1.26461500    0.07883600
 H                  5.43941500    0.04670000    1.00920600
 H                  4.73973600    0.90134200   -3.03968200
 H                  5.45950400   -0.41167400   -3.96785200
 H                  3.48211500   -1.19511400   -2.62193600
 H                  4.96861000   -2.02822000   -2.15534700
 H                  7.26109800   -0.67487900   -2.28132300
 H                  0.07883000   -1.49865900    1.85261500
 H                  3.69100000    0.34703700   -0.70586500
 C                 -1.37641400   -1.60392200   -3.18952100
 H                 -1.82995600   -0.72984500   -3.67084300
 C                  0.13974200   -1.45170200   -3.19246600
 H                  0.51471900   -1.39370000   -4.22138500
 H                  0.43709000   -0.53970500   -2.66258800
 H                  0.61319700   -2.30804300   -2.69823600
 C                 -1.84675300   -2.87077200   -3.89875300
 H                 -1.43248400   -3.76143600   -3.41075000
 H                 -2.94006500   -2.94271300   -3.88132500
 H                 -1.52238800   -2.86783700   -4.94605900
 O                 -1.80621100   -1.64461300   -1.80995100
 C                 -4.58401800   -0.29522300   -0.02151800
 C                 -5.06791800   -0.16321100   -1.51973800
 O                 -3.83286800   -0.38657800   -2.26346200
 O                 -3.45400200   -1.20916400   -0.14091800
 B                 -2.99030800   -1.09644900   -1.43384900
 C                 -6.04505000   -1.26817600   -1.93996300
 H                 -7.02746700   -1.13676700   -1.47409600
 H                 -6.17604100   -1.23528700   -3.02707600
 H                 -5.66614700   -2.26099900   -1.67421200
 C                 -5.62299200    1.20506100   -1.90430700
 H                 -6.51886200    1.44145300   -1.31881200
 H                 -4.88774300    1.99922800   -1.75139700
 H                 -5.90472300    1.20471400   -2.96324900
 C                 -4.03734700    1.01688200    0.55394200
 H                 -3.54890400    0.81199400    1.51212300
 H                 -3.29137400    1.46456700   -0.11102700
 H                 -4.83565700    1.74663100    0.72564500
 C                 -5.60443500   -0.90559600    0.93529500
 H                 -6.50108300   -0.27856000    0.99918100
 H                 -5.90345500   -1.91028100    0.62532300
 H                 -5.17179000   -0.97595200    1.93921700
 C                 -0.52830900    4.35036800    1.48973200
 C                  0.16756900    4.69145900    0.12498400
 O                  1.04847000    3.54946900   -0.06669400
 O                 -0.44965600    2.89784400    1.52349300
 B                  0.58571000    2.46356400    0.68633300
 C                 -0.80205000    4.71394100   -1.06652800
 H                 -1.46896600    5.58333500   -1.03625800
 H                 -0.22436600    4.76114100   -1.99654600
 H                 -1.41473300    3.80689800   -1.09870700
 C                  1.01149900    5.96627200    0.12288800
 H                  0.39371100    6.85085000    0.31991400
 H                  1.80912600    5.92743900    0.86949600
 H                  1.47875600    6.09743400   -0.85989600
 C                  0.24304500    4.86757200    2.71382500
 H                 -0.18408000    4.42213200    3.61915800
 H                  1.29991000    4.58519100    2.66722400
 H                  0.17853300    5.95777900    2.80916000
 C                 -1.99486500    4.76823400    1.59635100
 H                 -2.10130000    5.85665600    1.51273400
 H                 -2.60990700    4.29991300    0.82311800
 H                 -2.39559500    4.46704400    2.57133700

95   
25-TSB1   SCF Done:  E(RM06) =  -1908.63169585
 C                  2.20762300   -0.74368800    0.20171700
 C                  4.01840500   -2.05878100    0.56423900
 C                  4.47258400   -0.81045300    0.27676100
 N                  3.35387000   -0.02099200    0.05907600
 H                  4.55739300   -2.96438800    0.79517800
 H                  5.47993800   -0.42967800    0.21012600
 N                  2.63381400   -1.99915700    0.51173200
 Cu                 0.35774200   -0.04726600    0.02474500
 C                  1.98687100   -4.28373800   -0.23095900
 C                  1.02809700   -5.45636900    0.02998400
 C                  1.11385800   -5.94412700    1.48387000
 C                  0.87126600   -4.79439100    2.47288800
 C                  1.82595200   -3.61686600    2.21910300
 C                  1.73036900   -3.13754300    0.76115400
 H                  0.38827000   -6.74936900    1.65548700
 H                 -0.00117600   -5.13590300   -0.18643600
 H                  1.25362300   -6.27617700   -0.66333800
 H                  3.02385100   -4.63244000   -0.12701700
 H                  1.87213600   -3.91055500   -1.25622100
 H                 -0.16669300   -4.44453000    2.37513200
 H                  0.98747100   -5.14563800    3.50573200
 H                  1.59722700   -2.78149500    2.89251500
 H                  2.85802700   -3.92963200    2.43099000
 H                  2.11051900   -6.37386000    1.66410900
 C                  4.08097200    2.24830200    0.78514100
 C                  4.07290300    3.73836500    0.40676300
 C                  4.70066900    3.97529300   -0.97496300
 C                  4.01674900    3.12034300   -2.05217600
 C                  4.02358200    1.62892600   -1.68022700
 C                  3.38504900    1.40963600   -0.29896900
 H                  4.63780800    5.03827600   -1.24039200
 H                  3.03551700    4.10284100    0.40097900
 H                  4.60479500    4.31511700    1.17367600
 H                  5.11948100    1.90788300    0.90089500
 H                  3.57881300    2.09030600    1.74780300
 H                  2.97675100    3.45521200   -2.17626200
 H                  4.50957700    3.25968800   -3.02242400
 H                  3.47996700    1.04142800   -2.43024900
 H                  5.05865100    1.25915300   -1.66535700
 H                  5.77076800    3.72253000   -0.93569400
 H                  0.72683700   -2.73824300    0.58335600
 H                  2.33133800    1.70370500   -0.34761300
 C                 -1.10927400   -0.39749600   -3.40333500
 H                 -1.74284700   -1.28543900   -3.27530400
 C                 -1.82660400    0.60375100   -4.31000600
 H                 -2.03935200    0.16434000   -5.29322800
 H                 -2.77264600    0.91927400   -3.85884300
 H                 -1.20580800    1.49617100   -4.45924800
 C                  0.23236900   -0.83998600   -3.98257500
 H                  0.90342900    0.02098200   -4.09656600
 H                  0.71775300   -1.56644100   -3.32050500
 H                  0.10134200   -1.30459000   -4.96780700
 O                 -0.87501100    0.20319900   -2.11991500
 C                 -3.09720300   -1.77772600   -0.07296300
 C                 -3.99799600   -0.58256400   -0.59921000
 O                 -3.04077500    0.44328100   -0.93430500
 O                 -1.82949400   -1.51709500   -0.70254800
 B                 -1.73527800   -0.12495700   -1.02754400
 C                 -4.76424000   -0.92063100   -1.88897300
 H                 -5.56471200   -1.64846900   -1.71208700
 H                 -5.22075400   -0.00434400   -2.27976100
 H                 -4.09949100   -1.32010000   -2.66130400
 C                 -4.98200800   -0.02825800    0.43418400
 H                 -5.69814900   -0.79606300    0.75134600
 H                 -4.46160000    0.35073900    1.31630100
 H                 -5.55371800    0.79739100   -0.00578200
 C                 -2.90396200   -1.77493400    1.45219100
 H                 -2.15731600   -2.53440400    1.71413100
 H                 -2.54828700   -0.80721100    1.81253000
 H                 -3.83286200   -2.02863900    1.97647600
 C                 -3.56952200   -3.16840100   -0.50867400
 H                 -4.56670300   -3.39159900   -0.11078700
 H                 -3.60005500   -3.26830900   -1.59693100
 H                 -2.87972300   -3.92768500   -0.12167800
 C                 -1.79809700    2.72095600    2.29536600
 C                 -1.66541800    3.55829600    0.97040500
 O                 -0.91168900    2.65788000    0.10931900
 O                 -1.68511100    1.35225600    1.81386100
 B                 -1.05664800    1.35181100    0.56823200
 C                 -3.00611400    3.82206500    0.27188400
 H                 -3.63671700    4.51084700    0.84550800
 H                 -2.81288800    4.27532100   -0.70694800
 H                 -3.55030400    2.88900600    0.10393800
 C                 -0.88794100    4.86709500    1.10632600
 H                 -1.39888100    5.55981800    1.78595200
 H                  0.12716700    4.70387100    1.47835300
 H                 -0.81335300    5.35386600    0.12726800
 C                 -0.63808600    2.94012700    3.27827600
 H                 -0.70113600    2.19202600    4.07635400
 H                  0.33163700    2.82239100    2.78353900
 H                 -0.67534200    3.93323600    3.74001000
 C                 -3.12833200    2.87544700    3.03152600
 H                 -3.26576300    3.90569400    3.38143500
 H                 -3.97842200    2.60971200    2.39831900
 H                 -3.14254200    2.21980200    3.90985600

95  
23-IMB1   SCF Done:  E(RM06) =  -1908.6479110
 C                  2.24336900   -1.20333300    0.62277700
 C                  2.74996900   -3.37446300    1.04724200
 C                  3.77137000   -2.85437700    0.31576400
 N                  3.44410200   -1.52999900    0.06644900
 H                  2.60958800   -4.36697200    1.44653900
 H                  4.68225600   -3.31047000   -0.03999500
 N                  1.82772200   -2.35367700    1.22275900
 Cu                 1.35857000    0.59017900    0.61537400
 C                 -0.34991600   -3.55473100    1.37342800
 C                 -1.66940200   -3.65058800    2.15735200
 C                 -1.42736700   -3.87704300    3.65701100
 C                 -0.50259600   -2.80008600    4.24328500
 C                  0.82246000   -2.71326500    3.46936500
 C                  0.56322100   -2.47337300    1.97312800
 H                 -2.38330400   -3.88798400    4.19625300
 H                 -2.23921900   -2.72355900    2.00804000
 H                 -2.28128800   -4.46188200    1.74294100
 H                  0.16487500   -4.52555000    1.40394600
 H                 -0.54799900   -3.32022700    0.32113200
 H                 -1.00783800   -1.82425000    4.20075900
 H                 -0.29883500   -3.00319700    5.30212400
 H                  1.44953900   -1.90454800    3.86487900
 H                  1.38355500   -3.65004500    3.59602500
 H                 -0.97011300   -4.86662700    3.80634400
 C                  5.61860600   -0.31951500   -0.00933800
 C                  6.45410800    0.69228400   -0.81007100
 C                  6.64966800    0.23972000   -2.26477700
 C                  5.30237400   -0.03920300   -2.94789700
 C                  4.46335000   -1.05205700   -2.15269600
 C                  4.27153800   -0.58241100   -0.70175800
 H                  7.20689200    1.00119400   -2.82524800
 H                  5.94642000    1.66778000   -0.79828100
 H                  7.42491800    0.83794500   -0.31997200
 H                  6.17337500   -1.26461500    0.07883600
 H                  5.43941500    0.04670000    1.00920600
 H                  4.73973600    0.90134200   -3.03968200
 H                  5.45950400   -0.41167400   -3.96785200
 H                  3.48211500   -1.19511400   -2.62193600
 H                  4.96861000   -2.02822000   -2.15534700
 H                  7.26109800   -0.67487900   -2.28132300
 H                  0.07883000   -1.49865900    1.85261500
 H                  3.69100000    0.34703700   -0.70586500
 C                 -1.37641400   -1.60392200   -3.18952100
 H                 -1.82995600   -0.72984500   -3.67084300
 C                  0.13974200   -1.45170200   -3.19246600
 H                  0.51471900   -1.39370000   -4.22138500
 H                  0.43709000   -0.53970500   -2.66258800
 H                  0.61319700   -2.30804300   -2.69823600
 C                 -1.84675300   -2.87077200   -3.89875300
 H                 -1.43248400   -3.76143600   -3.41075000
 H                 -2.94006500   -2.94271300   -3.88132500
 H                 -1.52238800   -2.86783700   -4.94605900
 O                 -1.80621100   -1.64461300   -1.80995100
 C                 -4.58401800   -0.29522300   -0.02151800
 C                 -5.06791800   -0.16321100   -1.51973800
 O                 -3.83286800   -0.38657800   -2.26346200
 O                 -3.45400200   -1.20916400   -0.14091800
 B                 -2.99030800   -1.09644900   -1.43384900
 C                 -6.04505000   -1.26817600   -1.93996300
 H                 -7.02746700   -1.13676700   -1.47409600
 H                 -6.17604100   -1.23528700   -3.02707600
 H                 -5.66614700   -2.26099900   -1.67421200
 C                 -5.62299200    1.20506100   -1.90430700
 H                 -6.51886200    1.44145300   -1.31881200
 H                 -4.88774300    1.99922800   -1.75139700
 H                 -5.90472300    1.20471400   -2.96324900
 C                 -4.03734700    1.01688200    0.55394200
 H                 -3.54890400    0.81199400    1.51212300
 H                 -3.29137400    1.46456700   -0.11102700
 H                 -4.83565700    1.74663100    0.72564500
 C                 -5.60443500   -0.90559600    0.93529500
 H                 -6.50108300   -0.27856000    0.99918100
 H                 -5.90345500   -1.91028100    0.62532300
 H                 -5.17179000   -0.97595200    1.93921700
 C                 -0.52830900    4.35036800    1.48973200
 C                  0.16756900    4.69145900    0.12498400
 O                  1.04847000    3.54946900   -0.06669400
 O                 -0.44965600    2.89784400    1.52349300
 B                  0.58571000    2.46356400    0.68633300
 C                 -0.80205000    4.71394100   -1.06652800
 H                 -1.46896600    5.58333500   -1.03625800
 H                 -0.22436600    4.76114100   -1.99654600
 H                 -1.41473300    3.80689800   -1.09870700
 C                  1.01149900    5.96627200    0.12288800
 H                  0.39371100    6.85085000    0.31991400
 H                  1.80912600    5.92743900    0.86949600
 H                  1.47875600    6.09743400   -0.85989600
 C                  0.24304500    4.86757200    2.71382500
 H                 -0.18408000    4.42213200    3.61915800
 H                  1.29991000    4.58519100    2.66722400
 H                  0.17853300    5.95777900    2.80916000
 C                 -1.99486500    4.76823400    1.59635100
 H                 -2.10130000    5.85665600    1.51273400
 H                 -2.60990700    4.29991300    0.82311800
 H                 -2.39559500    4.46704400    2.57133700

133    
4-TSB1-D3   SCF Done:  E(RM06) =  -2704.81279377 
 C                  2.68481400    0.55712300    0.18936800
 C                  3.97121200    0.40073100   -0.04357300
 C                  6.83467100    3.01616000    0.14962800
 C                  8.00914300    2.63105200   -0.51518600
 C                  6.58190600    4.38496100    0.31792400
 C                  8.90795000    3.58579400   -0.99531100
 H                  8.21646500    1.57162700   -0.65326100
 C                  7.47825900    5.34448800   -0.16021000
 H                  5.67571500    4.69968400    0.83155100
 C                  8.64529200    4.94781900   -0.81870300
 H                  9.81451300    3.26730000   -1.50423200
 H                  7.26644900    6.40119500   -0.01578900
 H                  9.34506400    5.69260300   -1.18914200
 C                  5.84766600    1.97397000    0.62183700
 H                  5.26621800    2.35533600    1.47023900
 O                 -0.40716300   -0.74874200   -0.25869600
 C                  1.39737000    0.64982600    0.40803900
 C                  0.40763400    0.33075500   -0.69550000
 H                 -0.20901300    1.22220300   -0.91028900
 H                  0.92761200    0.06011000   -1.62024100
 C                  0.81443400    0.99295600    1.76085700
 H                  1.58891900    1.25182400    2.48919500
 H                  0.11384200    1.83393600    1.67633200
 H                  0.24044700    0.13985800    2.14165800
 C                  4.86978000    1.54413700   -0.49778600
 H                  4.27330900    2.40843900   -0.81298100
 H                  5.45868000    1.21978300   -1.36551100
 H                  6.38502500    1.08402900    0.97003500
 C                 -3.07376100    0.98128000    1.90286100
 C                 -3.74504900    2.66097700    3.26480300
 C                 -3.75548200    1.51421800    3.99575400
 N                 -3.34610500    0.49907600    3.14497500
 H                 -3.99794500    3.67318000    3.53919300
 H                 -4.01983000    1.33701900    5.02656000
 N                 -3.32949900    2.31461600    1.98711500
 Cu                -2.32306600   -0.02063200    0.42407500
 C                 -4.44516300    4.00409800    0.54883200
 C                 -4.23366400    4.99235900   -0.60827500
 C                 -3.08923000    5.97268000   -0.31223400
 C                 -1.79192600    5.21719400    0.01009100
 C                 -1.99491200    4.24120600    1.17756200
 C                 -3.14036300    3.26228000    0.87573000
 H                 -2.93645100    6.64421900   -1.16631100
 H                 -3.99317100    4.43232300   -1.52130600
 H                 -5.16678800    5.53458200   -0.80448800
 H                 -4.78187700    4.55360900    1.43862600
 H                 -5.22632300    3.27453200    0.30226900
 H                 -1.46836900    4.65464800   -0.87789100
 H                 -0.98498000    5.91953800    0.25203200
 H                 -1.07623600    3.67770200    1.37828800
 H                 -2.23691700    4.80417100    2.08989500
 H                 -3.36281000    6.60422600    0.54602000
 C                 -2.00447600   -1.08719100    4.50488000
 C                 -1.80628100   -2.57332400    4.84044200
 C                 -3.10032700   -3.20309900    5.37821100
 C                 -4.26466500   -3.00562600    4.39557600
 C                 -4.47063500   -1.51964200    4.06275300
 C                 -3.16991000   -0.91276700    3.52063300
 H                 -2.94801600   -4.27192000    5.57394000
 H                 -1.49359800   -3.10663800    3.93093900
 H                 -0.99291300   -2.68338800    5.56801800
 H                 -2.22111000   -0.52459500    5.42372300
 H                 -1.09372400   -0.66097500    4.06632900
 H                 -4.05209000   -3.55458000    3.46680900
 H                 -5.19107000   -3.42463300    4.80709700
 H                 -5.26976500   -1.39029500    3.32244800
 H                 -4.77351900   -0.97957800    4.97058600
 H                 -3.35652300   -2.73596200    6.34077700
 H                 -2.86273900    2.64196400    0.01654300
 H                 -2.91225100   -1.41982500    2.58470500
 C                 -0.41927900   -2.87406600   -2.71511200
 C                 -1.42055600   -3.64101100   -1.77290000
 O                 -1.69718200   -2.68423100   -0.74651000
 O                 -0.84813000   -1.50951100   -2.58908800
 B                 -1.37530900   -1.35508200   -1.23880000
 C                 -2.74196300   -3.98950600   -2.47818600
 H                 -2.61645700   -4.77751100   -3.23056100
 H                 -3.45711400   -4.34427800   -1.72711100
 H                 -3.17137100   -3.10240900   -2.94858900
 C                 -0.83894400   -4.90214500   -1.13002500
 H                 -0.52716500   -5.62878900   -1.89075800
 H                  0.02092500   -4.66721300   -0.49683300
 H                 -1.59822200   -5.38001500   -0.49922400
 C                  1.03870600   -2.96535600   -2.23003200
 H                  1.64990100   -2.26579700   -2.81170600
 H                  1.11925300   -2.68364400   -1.17688400
 H                  1.45336000   -3.97085400   -2.36499700
 C                 -0.49381600   -3.27113800   -4.18895300
 H                 -0.25495900   -4.33292200   -4.32576900
 H                 -1.48772700   -3.08063400   -4.60256300
 H                  0.22864100   -2.68402400   -4.76818900
 C                 -3.78387300    0.88997600   -3.44995800
 C                 -4.86833000   -0.05869700   -2.83429800
 O                 -4.06110900   -0.96583400   -2.03426600
 O                 -2.74830400    0.86754200   -2.42373700
 B                 -2.85573200   -0.34306200   -1.74309500
 C                 -5.81832100    0.65766200   -1.86649100
 H                 -6.51394600    1.31908100   -2.39433300
 H                 -6.40147300   -0.09201700   -1.32087100
 H                 -5.25727500    1.24733600   -1.13438600
 C                 -5.66183400   -0.87630000   -3.84798100
 H                 -6.22919200   -0.21943100   -4.51764000
 H                 -5.00743700   -1.50960400   -4.45174000
 H                 -6.37280400   -1.52538200   -3.32481300
 C                 -3.14252900    0.32918300   -4.72487500
 H                 -2.28234000    0.95206900   -4.99246000
 H                 -2.77665000   -0.68866800   -4.56093400
 H                 -3.84437700    0.33062700   -5.56571300
 C                 -4.23779100    2.32681500   -3.67239100
 H                 -5.04925300    2.36556900   -4.40852500
 H                 -4.58863600    2.78639000   -2.74658200
 H                 -3.40335300    2.92559300   -4.05418000
 C                  4.79869300   -3.24651500    0.53479300
 C                  6.22241400   -2.59959600    0.35420400
 O                  5.89665500   -1.28502500   -0.18993500
 O                  3.94980600   -2.07700800    0.73896700
 B                  4.59998700   -1.00572200    0.17706600
 C                  6.94820200   -2.35421300    1.68109800
 H                  7.28132900   -3.29277200    2.13600600
 H                  7.82757200   -1.72846700    1.49588600
 H                  6.30246600   -1.83008800    2.39347100
 C                  7.13943600   -3.31942000   -0.62778600
 H                  7.34061500   -4.34149400   -0.28779600
 H                  6.70334200   -3.36284000   -1.62876400
 H                  8.09558500   -2.78931600   -0.69709800
 C                  4.28726000   -3.94642400   -0.72833500
 H                  3.23237700   -4.20004800   -0.58994300
 H                  4.36528600   -3.29250500   -1.60305600
 H                  4.84225200   -4.86880000   -0.92920800
 C                  4.65672600   -4.16639200    1.74215500
 H                  5.34454800   -5.01551200    1.66096100
 H                  4.85900600   -3.63984600    2.67811500
 H                  3.63494900   -4.55838200    1.78828700

103    
9-TSB1-D3    SCF Done:  E(RM06) =  -2076.84213520
 C                  0.81707100    0.41603400   -2.85405000
 C                  1.49451700    0.74714100   -1.77513800
 C                  5.20113500    0.09484800   -0.81477100
 C                  5.52692500    0.35530600    0.52464400
 C                  5.94812600   -0.86916400   -1.50741000
 C                  6.57006400   -0.32626400    1.15595700
 H                  4.95215200    1.09730600    1.07518800
 C                  6.99208800   -1.55407800   -0.88074200
 H                  5.70792600   -1.08244300   -2.54703100
 C                  7.30651400   -1.28513700    0.45451000
 H                  6.80815200   -0.10797500    2.19420600
 H                  7.56116400   -2.29615600   -1.43546300
 H                  8.11960100   -1.81598700    0.94298600
 C                  4.02747700    0.78893200   -1.46570100
 H                  4.22383800    0.96308900   -2.53099000
 C                  0.12849700    0.05686600   -3.90807300
 C                 -0.97809100   -0.98236600   -3.81065600
 H                 -1.95281200   -0.46204900   -3.86667700
 H                 -0.91429800   -1.61587000   -4.71328200
 O                 -0.87976400   -1.77376800   -2.65208200
 C                  0.36915200    0.64491500   -5.28190800
 H                  1.13544600    1.42552400   -5.26174500
 H                  0.68403800   -0.13454000   -5.98931100
 H                 -0.55653500    1.08457000   -5.67918500
 C                  2.72448500   -0.03224500   -1.32534800
 H                  2.81885100   -0.97033600   -1.88461300
 H                  2.59799500   -0.29586300   -0.26923500
 H                  3.87478100    1.76892900   -0.99868800
 C                 -1.56132400   -0.34634800    1.02089200
 C                 -2.34755500    0.69358800    2.87702500
 C                 -1.14390800    0.14397100    3.19411000
 N                 -0.67666000   -0.47990400    2.04676400
 H                 -3.02582400    1.27791300    3.47705400
 H                 -0.59255800    0.15039700    4.12071100
 N                 -2.58491400    0.38819300    1.54556900
 Cu                -1.56194000   -1.22111100   -0.69548200
 C                 -4.73206800   -0.47542600    0.64098700
 C                 -5.94637400   -0.12665900   -0.23250800
 C                 -6.67908300    1.12190100    0.27925600
 C                 -5.71580300    2.31023600    0.41950900
 C                 -4.52171700    1.95540600    1.31974000
 C                 -3.78807100    0.73227500    0.75932500
 H                 -7.50590000    1.38149900   -0.39398800
 H                 -5.60162600    0.05187400   -1.26181800
 H                 -6.62848500   -0.98480700   -0.27451400
 H                 -5.05830900   -0.76809800    1.64941800
 H                 -4.18576100   -1.31816300    0.20555500
 H                 -5.34518000    2.60047700   -0.57434300
 H                 -6.23874000    3.18258300    0.83035100
 H                 -3.83474100    2.80411000    1.40710900
 H                 -4.89569500    1.72919500    2.32756400
 H                 -7.12445800    0.90345200    1.26117800
 C                  1.76732300   -0.57327400    2.54432300
 C                  3.01856300   -1.46127000    2.44160400
 C                  2.80263900   -2.82842800    3.10585400
 C                  1.57769100   -3.53951900    2.51253200
 C                  0.32142700   -2.66442200    2.62357800
 C                  0.54627200   -1.29672100    1.95950100
 H                  3.69849500   -3.45087000    2.98684000
 H                  3.27181400   -1.61342100    1.38414200
 H                  3.87409300   -0.94412900    2.89204300
 H                  1.58342200   -0.34020400    3.60239100
 H                  1.91145300    0.37502200    2.01604300
 H                  1.76705500   -3.76387900    1.45256800
 H                  1.40635100   -4.49996200    3.01418500
 H                 -0.53982500   -3.15594000    2.15537500
 H                  0.07117400   -2.50628200    3.68226600
 H                  2.65130000   -2.68939600    4.18683300
 H                 -3.41247700    0.97516600   -0.24163900
 H                  0.70593200   -1.44682200    0.88596100
 C                 -2.77064500   -4.04773500   -1.18675600
 H                 -3.19186900   -4.71378900   -1.96644600
 C                 -1.33657000   -4.52529200   -0.90475100
 H                 -1.30723700   -5.57486400   -0.58324100
 H                 -0.71282300   -4.41837900   -1.79971900
 H                 -0.89059700   -3.90710200   -0.11256300
 C                 -3.64504700   -4.19562600    0.06302300
 H                 -3.24117700   -3.58054900    0.87769000
 H                 -4.66626000   -3.85416100   -0.14372800
 H                 -3.69185200   -5.23784800    0.40661700
 O                 -2.79975100   -2.71743600   -1.64339700
 H                 -1.81025400   -2.36927300   -2.43281400
 C                  0.00089100    3.86747500   -0.21075700
 C                  1.18692300    3.51131000    0.76759300
 O                  1.53335900    2.15592600    0.36070900
 O                  0.25553700    2.99398600   -1.35153000
 B                  1.06355900    1.97233700   -0.92033600
 C                  2.44048400    4.36260800    0.54116800
 H                  2.29079000    5.39572600    0.87137800
 H                  3.26939100    3.93372800    1.11412600
 H                  2.72737900    4.37139600   -0.51546500
 C                  0.81720400    3.49276200    2.24700200
 H                  0.47609200    4.48237500    2.57114000
 H                  0.03174800    2.76303500    2.45822300
 H                  1.69683100    3.22507400    2.84256800
 C                 -1.37184200    3.47856300    0.34025300
 H                 -2.11788500    3.57954100   -0.45472200
 H                 -1.37530600    2.44102600    0.67909200
 H                 -1.66577600    4.12316900    1.17492500
 C                 -0.01512900    5.31075000   -0.70272900
 H                 -0.13143900    6.00274500    0.13888500
 H                  0.90031000    5.56590600   -1.24206100
 H                 -0.86090500    5.45768700   -1.38311600

 
133 
4-TSB1-BW91    SCF Done:  E(RM06) =  -2704.79712307
 C                 -2.95465300    0.10108700   -0.38358400
 C                 -4.25086100   -0.07751200   -0.15282200
 C                 -6.84248900    2.86236500   -0.09665000
 C                 -8.11400200    2.57461400    0.44303300
 C                 -6.38777500    4.19686800   -0.05378100
 C                 -8.90614500    3.58654000    1.00686800
 H                 -8.48667400    1.54507600    0.41568300
 C                 -7.17638500    5.21270000    0.50874600
 H                 -5.40513800    4.44172900   -0.47126800
 C                 -8.43956800    4.91080700    1.04236300
 H                 -9.89142100    3.34107000    1.41536600
 H                 -6.80493400    6.24203300    0.52669400
 H                 -9.05722100    5.70136900    1.47891400
 C                 -5.97272300    1.75941800   -0.66876000
 H                 -5.30554200    2.17139400   -1.44567300
 O                  0.43420000   -0.71355400    0.04003400
 C                 -1.67109000    0.31714100   -0.60797700
 C                 -0.63899800    0.11903600    0.49733400
 H                 -0.25539700    1.11745100    0.79926200
 H                 -1.10899800   -0.33657200    1.38378400
 C                 -1.16480200    0.82806200   -1.94418300
 H                 -1.98276800    0.96698500   -2.66734600
 H                 -0.64435800    1.79464100   -1.81625600
 H                 -0.43402800    0.12047800   -2.37116000
 C                 -5.10220500    1.06606700    0.41489800
 H                 -4.45323700    1.81923100    0.89294800
 H                 -5.76873700    0.66738300    1.20001200
 H                 -6.60472300    0.99625700   -1.15324200
 C                  3.43771100    1.19378100   -1.57978000
 C                  4.51984300    2.74706300   -2.84938600
 C                  5.06312000    1.52577700   -3.14344800
 N                  4.39459000    0.59272200   -2.36001500
 H                  4.75404000    3.73452600   -3.23483900
 H                  5.85641700    1.25524500   -3.83349000
 N                  3.53249200    2.52732700   -1.89509500
 Cu                 2.27629600    0.27772300   -0.35320400
 C                  3.46597900    4.67764000   -0.62109700
 C                  2.52857200    5.75311000   -0.03737300
 C                  1.60814400    6.35300400   -1.11549000
 C                  0.81508300    5.25328300   -1.84343700
 C                  1.74868900    4.17885600   -2.43193900
 C                  2.65620100    3.57987000   -1.33812000
 H                  0.91684300    7.08437200   -0.66103400
 H                  1.91043800    5.30085300    0.76098800
 H                  3.13075400    6.54494100    0.44134200
 H                  4.16097300    5.14679700   -1.34217100
 H                  4.08235600    4.22448300    0.17387000
 H                  0.11296500    4.77767400   -1.13275100
 H                  0.19973000    5.68869700   -2.64996500
 H                  1.16592000    3.37307400   -2.91007200
 H                  2.38062100    4.63205100   -3.21812100
 H                  2.22061600    6.90950700   -1.85055500
 C                  4.19558400   -1.46081500   -3.75093400
 C                  4.41501400   -2.98477900   -3.77867900
 C                  5.87068800   -3.35121800   -3.43977000
 C                  6.29644400   -2.74905100   -2.08837600
 C                  6.08440200   -1.22295100   -2.05240800
 C                  4.62460800   -0.86840100   -2.39332700
 H                  5.99315100   -4.44858500   -3.42189200
 H                  3.73598800   -3.46234400   -3.04776900
 H                  4.13726400   -3.37917100   -4.77180500
 H                  4.78775700   -0.98788900   -4.55689200
 H                  3.13564200   -1.21631900   -3.93888100
 H                  5.70626600   -3.21556000   -1.27761400
 H                  7.35608300   -2.97791600   -1.87916100
 H                  6.33928700   -0.81761700   -1.05802200
 H                  6.76009400   -0.74227900   -2.78413200
 H                  6.53862200   -2.97064200   -4.23663500
 H                  2.02813200    3.05389800   -0.59891000
 H                  3.96403100   -1.26748100   -1.60351200
 C                  0.56815200   -3.31396200    2.09981400
 C                  1.84558500   -3.65025900    1.22398000
 O                  2.03524500   -2.45334400    0.44603600
 O                  0.65472900   -1.87903700    2.27261700
 B                  1.36328500   -1.33618500    1.11181600
 C                  3.11045600   -3.88642100    2.07723200
 H                  3.05450900   -4.82299500    2.65846000
 H                  3.98427900   -3.95671500    1.40739300
 H                  3.28508700   -3.04628100    2.76465400
 C                  1.66294700   -4.83689900    0.26395800
 H                  1.45957700   -5.77352200    0.81191400
 H                  0.84158800   -4.66286100   -0.44713700
 H                  2.58718000   -4.98735900   -0.31989900
 C                 -0.75475300   -3.63194800    1.37120700
 H                 -1.59335900   -3.21262700    1.95136900
 H                 -0.77439800   -3.17487700    0.37094200
 H                 -0.92264200   -4.71842100    1.27157800
 C                  0.54816200   -3.96498100    3.49036400
 H                  0.53465600   -5.06643600    3.41978900
 H                  1.41947600   -3.66520800    4.09178600
 H                 -0.35983100   -3.65387600    4.03490100
 C                  2.74656600    1.28508000    3.79240800
 C                  4.10742500    0.56052300    3.45286400
 O                  3.69207100   -0.46899600    2.49343300
 O                  1.94220900    1.03249800    2.58814800
 B                  2.45090100   -0.11242000    1.95699400
 C                  5.12394000    1.46197200    2.73124200
 H                  5.54470000    2.22502400    3.40681900
 H                  5.95558700    0.84143100    2.35939300
 H                  4.67047500    1.97100600    1.86680300
 C                  4.78511100   -0.13358900    4.63926200
 H                  5.07678800    0.59872800    5.41077200
 H                  4.12992100   -0.88583900    5.10207400
 H                  5.70052100   -0.64488500    4.29827300
 C                  1.98271800    0.64138000    4.96317000
 H                  0.97538600    1.08469200    5.02213300
 H                  1.86308900   -0.44267000    4.81434500
 H                  2.48865500    0.81520200    5.92705600
 C                  2.85015300    2.79773600    4.00636100
 H                  3.48471100    3.02955900    4.87831600
 H                  3.26765000    3.31028300    3.12740500
 H                  1.84872100    3.21651500    4.19990300
 C                 -5.22091600   -3.65468800   -1.03244700
 C                 -6.62612700   -2.93069800   -0.94486600
 O                 -6.28534700   -1.65991000   -0.28557900
 O                 -4.28182000   -2.52400400   -1.06799700
 B                 -4.93401100   -1.44133200   -0.50577800
 C                 -7.21364400   -2.57019400   -2.31934100
 H                 -7.55626200   -3.46761000   -2.85927900
 H                 -8.08048600   -1.90433000   -2.17927200
 H                 -6.47829000   -2.04422100   -2.94905500
 C                 -7.67613000   -3.64872000   -0.09405900
 H                 -7.92126300   -4.63301400   -0.52590700
 H                 -7.33550100   -3.79621900    0.94110900
 H                 -8.60333900   -3.05311600   -0.06570100
 C                 -4.87961800   -4.47432500    0.22274300
 H                 -3.82422200   -4.78557200    0.17420900
 H                 -5.01624100   -3.88273100    1.14220600
 H                 -5.50143800   -5.38124100    0.29461200
 C                 -5.00155100   -4.49971700   -2.28959900
 H                 -5.72219000   -5.33311400   -2.33264900
 H                 -5.10080100   -3.90371400   -3.20865400
 H                 -3.98757600   -4.93160200   -2.27363500


133    
4-TSB1-M06    SCF Done:  E(RM06) =  -2704.82402844
 C                 -2.74829200    0.88598300   -0.49329700
 C                 -4.02782500    0.72714600   -0.23229800
 C                 -7.01263000    3.11786200   -0.63990300
 C                 -8.14652800    2.66659200    0.04206300
 C                 -6.87689000    4.48715400   -0.87736200
 C                 -9.12426600    3.55894000    0.46961900
 H                 -8.25505800    1.59677900    0.23613200
 C                 -7.85272300    5.38474800   -0.45129500
 H                 -5.99365500    4.85011700   -1.40610400
 C                 -8.97999900    4.92281400    0.22279100
 H                -10.00396200    3.18942100    0.99549600
 H                 -7.73288700    6.44950100   -0.64871500
 H                 -9.74541700    5.62311200    0.55446000
 C                 -5.94222000    2.14584200   -1.04348500
 H                 -5.38757200    2.51920300   -1.91754100
 O                  0.20740700   -0.39712900    0.23513700
 C                 -1.46054900    0.97433000   -0.71276000
 C                 -0.48990600    0.80353400    0.42751800
 H                  0.21179400    1.66222300    0.44505800
 H                 -1.02091400    0.79704300    1.39368000
 C                 -0.85984700    1.15120400   -2.07758400
 H                 -1.61893600    1.34344200   -2.84451900
 H                 -0.13961900    1.98493600   -2.07844700
 H                 -0.30227000    0.24668300   -2.36335600
 C                 -4.95283100    1.87759000    0.09817900
 H                 -4.38517000    2.79456800    0.31608700
 H                 -5.52787800    1.63105900    1.00518000
 H                 -6.40282900    1.19025300   -1.34019000
 C                  3.22783800    0.05570400   -2.06151500
 C                  4.32188900    0.53479600   -3.97108700
 C                  3.89149800   -0.74981200   -4.05776700
 N                  3.21546800   -1.01889400   -2.88288100
 H                  4.87811300    1.14114300   -4.67454600
 H                  4.00191800   -1.47877900   -4.85040400
 N                  3.89869200    1.01136200   -2.74300500
 Cu                 2.55004200    0.06925500   -0.24818900
 C                  5.62931600    2.47491300   -1.77024000
 C                  5.88561100    3.85081800   -1.16525900
 C                  5.48353600    4.96195400   -2.12864300
 C                  4.02644700    4.81514600   -2.55285500
 C                  3.76953300    3.44455300   -3.17012400
 C                  4.17224300    2.34542700   -2.19693700
 H                  5.65087400    5.94602300   -1.66872000
 H                  5.29752200    3.95060900   -0.23577200
 H                  6.94219300    3.94422200   -0.87859000
 H                  6.27615300    2.32788100   -2.65258500
 H                  5.87173000    1.67440000   -1.05403700
 H                  3.37600500    4.94206200   -1.67086800
 H                  3.74713300    5.60388400   -3.26482500
 H                  2.71217200    3.32338000   -3.44733000
 H                  4.36168100    3.34870800   -4.09600500
 H                  6.12768300    4.91740600   -3.02357600
 C                  1.80504300   -2.92917200   -3.60154200
 C                  1.16485700   -4.22180800   -3.10438000
 C                  2.22087000   -5.19668200   -2.59452100
 C                  3.07119000   -4.55752900   -1.50245500
 C                  3.70761600   -3.25950100   -1.98377100
 C                  2.63057500   -2.30643000   -2.48632600
 H                  1.74453000   -6.11416000   -2.22080400
 H                  0.46561200   -3.98304500   -2.28453200
 H                  0.56840000   -4.67783100   -3.90659300
 H                  2.45547500   -3.15457600   -4.46416900
 H                  1.04267300   -2.21443700   -3.94440600
 H                  2.43298800   -4.32412400   -0.63308100
 H                  3.84712600   -5.25292100   -1.15293900
 H                  4.26926500   -2.77527700   -1.16998200
 H                  4.42093900   -3.46068800   -2.80247900
 H                  2.87146700   -5.49754900   -3.43397700
 H                  3.53526100    2.41469800   -1.29833800
 H                  1.96079900   -2.06917900   -1.64338600
 C                  0.43279400   -2.02628900    3.06554600
 C                  1.41516300   -2.90437800    2.22944200
 O                  1.53740000   -2.17308400    1.01205000
 O                  0.73745000   -0.69976900    2.62882700
 B                  1.13470300   -0.81770700    1.25407400
 C                  2.79606600   -3.02561400    2.86252400
 H                  2.78946300   -3.67804200    3.74759400
 H                  3.47712100   -3.46851700    2.12066500
 H                  3.19696000   -2.04238500    3.13906300
 C                  0.88096100   -4.29360200    1.92373300
 H                  0.62352900   -4.83074400    2.84876100
 H                 -0.00938200   -4.25188500    1.28366500
 H                  1.64532000   -4.88596300    1.40146600
 C                 -1.03429200   -2.28780300    2.72898500
 H                 -1.64776100   -1.52058000    3.22191800
 H                 -1.21379300   -2.21287000    1.64782900
 H                 -1.37695500   -3.27151300    3.08034600
 C                  0.63191500   -2.11248900    4.56571100
 H                  0.45767400   -3.13589500    4.92908100
 H                  1.64474800   -1.80936900    4.85877800
 H                 -0.08089400   -1.44884000    5.07479500
 C                  2.97414500    2.14780300    3.35833900
 C                  4.23069000    1.24396500    3.22885400
 O                  3.72898700    0.12434200    2.47318200
 O                  2.24759800    1.82999300    2.15106100
 B                  2.62463500    0.55664200    1.75629600
 C                  5.33560800    1.87330900    2.39052300
 H                  5.83188000    2.70226100    2.91314000
 H                  6.09127300    1.10898200    2.16522200
 H                  4.93949900    2.24607600    1.43482100
 C                  4.79613800    0.74187500    4.54062900
 H                  5.11091300    1.58045000    5.17837800
 H                  4.06600500    0.13879500    5.09378700
 H                  5.67721300    0.11422200    4.35046100
 C                  2.08153000    1.76639100    4.52939400
 H                  1.13265600    2.31210500    4.44308100
 H                  1.84903900    0.69412300    4.51386500
 H                  2.53973900    2.02691600    5.49311000
 C                  3.25972000    3.63466800    3.38618100
 H                  3.89262700    3.89442100    4.24709300
 H                  3.76026900    3.97458700    2.47141900
 H                  2.31839200    4.19224400    3.48182200
 C                 -4.79595100   -2.95475400   -0.44848000
 C                 -6.20214600   -2.32419200   -0.21397200
 O                 -5.86972000   -0.98867000    0.22957700
 O                 -3.99730000   -1.80383900   -0.80865900
 B                 -4.62392500   -0.70874100   -0.27500600
 C                 -7.01053300   -2.16598300   -1.49299900
 H                 -7.38093000   -3.13070700   -1.86370500
 H                 -7.87757700   -1.52424800   -1.28610800
 H                 -6.41990300   -1.69032000   -2.28805500
 C                 -7.03728600   -3.00565600    0.84770600
 H                 -7.23317800   -4.05156800    0.57287900
 H                 -6.54707800   -2.98790100    1.82755600
 H                 -8.00494600   -2.49567700    0.94361600
 C                 -4.18472500   -3.54175000    0.81469500
 H                 -3.13209800   -3.78616800    0.61947000
 H                 -4.21765100   -2.82854600    1.64960800
 H                 -4.69687100   -4.46325300    1.12136600
 C                 -4.73478100   -3.96787700   -1.57124500
 H                 -5.40320600   -4.81527200   -1.36328300
 H                 -5.01582200   -3.52973600   -2.53555200
 H                 -3.71305400   -4.35917900   -1.66274200


103    
9-TSB1-BW91   SCF Done:  E(RM06) =  -2076.82257350
 C                 -0.89944800   -0.83057700   -2.41808200
 C                 -1.68226800   -0.12304000   -1.60764000
 C                 -1.90529100    3.78539700   -1.68287500
 C                 -2.61509200    4.39796400   -0.62830100
 C                 -0.91005800    4.53828200   -2.34058600
 C                 -2.34165600    5.71968500   -0.24379500
 H                 -3.39565000    3.83195400   -0.10868800
 C                 -0.63278700    5.86057000   -1.95980700
 H                 -0.35161600    4.08262400   -3.16536800
 C                 -1.34811400    6.45672100   -0.90875100
 H                 -2.90930600    6.17667100    0.57282700
 H                  0.14004700    6.42736900   -2.48837100
 H                 -1.13646900    7.48873900   -0.61335200
 C                 -2.18089800    2.34588600   -2.07214900
 H                 -1.95920600    2.19637900   -3.14319800
 C                 -0.15974600   -1.53195700   -3.25389800
 C                  1.00224300   -2.44881800   -2.82755600
 H                  0.73034400   -3.46825100   -3.20001200
 H                  1.87031300   -2.14056200   -3.45887600
 O                  1.36979300   -2.48396700   -1.48978200
 C                 -0.41810900   -1.49711000   -4.75303500
 H                 -1.27361200   -0.85472100   -5.01064900
 H                  0.47013700   -1.12466000   -5.29634200
 H                 -0.62540000   -2.51404000   -5.13479000
 C                 -1.34463100    1.32825600   -1.24763000
 H                 -0.27189800    1.52408900   -1.41192100
 H                 -1.54749900    1.49607300   -0.17594000
 H                 -3.25126900    2.11908400   -1.92798000
 C                  2.31957200    0.23844800    1.03801600
 C                  3.03001200    2.01336800    2.28674100
 C                  3.95158000    1.81534300    1.29418500
 N                  3.50366000    0.73527800    0.54341100
 H                  2.99977900    2.75242800    3.08150700
 H                  4.86762800    2.35191000    1.06657400
 N                  2.04474400    1.04791700    2.11607100
 Cu                 1.36213900   -1.27959800    0.38566100
 C                  1.27966700    0.42373100    4.40682400
 C                  0.04004600    0.22178500    5.29970300
 C                 -0.83606500    1.48633900    5.34970700
 C                 -1.22914200    1.94808500    3.93493400
 C                  0.00948500    2.15874500    3.04305000
 C                  0.86681400    0.87976300    2.99304200
 H                 -1.74098100    1.29811600    5.95425800
 H                 -0.55749000   -0.62135000    4.90434100
 H                  0.35996600   -0.06830700    6.31589800
 H                  1.93908700    1.18919600    4.85722900
 H                  1.86624800   -0.50867400    4.33670700
 H                 -1.88613400    1.18879500    3.47017800
 H                 -1.81313700    2.88388200    3.98166300
 H                 -0.28905300    2.44557800    2.02069200
 H                  0.61388400    2.99049900    3.45078100
 H                 -0.27935800    2.29747900    5.85756200
 C                  4.33620200    1.22198100   -1.75750500
 C                  5.04465900    0.61695000   -2.98465900
 C                  6.41020300    0.01285800   -2.61069900
 C                  6.27109700   -1.02092800   -1.47868200
 C                  5.56810300   -0.42060700   -0.24614700
 C                  4.20050800    0.17541900   -0.63424500
 H                  6.87561200   -0.45358100   -3.49702000
 H                  4.40334500   -0.17133100   -3.42187800
 H                  5.16423400    1.39250700   -3.76143100
 H                  4.91971400    2.08534000   -1.38650300
 H                  3.33552900    1.59899800   -2.03095700
 H                  5.68684200   -1.88690400   -1.84345300
 H                  7.26208000   -1.41002700   -1.18593600
 H                  5.42616600   -1.18833300    0.53434300
 H                  6.20306500    0.37360600    0.18931200
 H                  7.09140000    0.82255500   -2.28470600
 H                  0.28509700    0.07410300    2.51169500
 H                  3.53911000   -0.63837100   -0.97981900
 C                  0.70594800   -4.20125300    1.23470800
 H                  0.21730200   -5.09172500    0.78382500
 C                  2.22686400   -4.38982900    1.12540900
 H                  2.55101100   -5.33141200    1.60349900
 H                  2.53627200   -4.40980300    0.06786900
 H                  2.75207600   -3.55085400    1.61820700
 C                  0.24742200   -4.09546200    2.69141000
 H                  0.71282900   -3.21940500    3.17642100
 H                 -0.84740500   -3.97812400    2.74823000
 H                  0.52766900   -4.99653300    3.26429800
 O                  0.25192600   -3.04556900    0.51564200
 H                  0.63168400   -3.03158300   -0.57110500
 C                 -4.68443300   -2.26669900   -0.64953200
 C                 -5.05134300   -0.86136500   -0.01736600
 O                 -3.77333100   -0.13766000   -0.08845400
 O                 -3.56455500   -1.93244000   -1.53993200
 B                 -3.01379800   -0.75101200   -1.07398000
 C                 -6.05726100   -0.05712900   -0.85758300
 H                 -7.06764400   -0.49416500   -0.80811900
 H                 -6.11190400    0.97232800   -0.46809500
 H                 -5.75114800   -0.00527300   -1.91473500
 C                 -5.50119600   -0.90408100    1.44500600
 H                 -6.43466000   -1.48129200    1.55011600
 H                 -4.73733900   -1.35314000    2.09653400
 H                 -5.69633500    0.11960600    1.80461500
 C                 -4.14740100   -3.27753500    0.37643500
 H                 -3.73894200   -4.15000700   -0.15837700
 H                 -3.33661900   -2.84525500    0.98353800
 H                 -4.94288200   -3.63197800    1.05182600
 C                 -5.79179400   -2.90789300   -1.49018100
 H                 -6.67657700   -3.12784400   -0.87014600
 H                 -6.10133700   -2.26184700   -2.32482000
 H                 -5.43225900   -3.86019700   -1.91319200


103    
9-TSB1-M06   SCF Done:  E(RM06) =  -2076.85741399
 C                  0.98998100   -0.96516500   -2.27479300
 C                 -0.05354700   -0.24013100   -1.91333300
 C                 -0.54444700    3.56895700   -2.00394000
 C                 -1.68350000    4.02980800   -1.33899800
 C                  0.59624800    4.37609300   -2.01000600
 C                 -1.68519900    5.26265300   -0.69191000
 H                 -2.57799400    3.40214600   -1.32727500
 C                  0.59848200    5.61254600   -1.37035400
 H                  1.49334500    4.02489700   -2.52404600
 C                 -0.54205600    6.05844400   -0.70583700
 H                 -2.58322700    5.60382300   -0.17740500
 H                  1.49534500    6.23090500   -1.38934600
 H                 -0.54071400    7.02470700   -0.20322500
 C                 -0.51066400    2.18205800   -2.57852400
 H                  0.09588200    2.14578700   -3.49631800
 C                  2.01683000   -1.70056000   -2.61603600
 C                  2.81760200   -2.52455000   -1.60839300
 H                  2.86550500   -3.54931700   -2.05492500
 H                  3.86875900   -2.14804800   -1.70494000
 O                  2.39311900   -2.52642800   -0.31836600
 C                  2.49754200   -1.79272500   -4.03820000
 H                  1.90446600   -1.17380500   -4.72107300
 H                  3.54858400   -1.47169500   -4.10972800
 H                  2.45817300   -2.83287000   -4.39513400
 C                  0.07109000    1.21990600   -1.53728400
 H                  1.12249300    1.48676000   -1.35079900
 H                 -0.46639900    1.39221600   -0.59155100
 H                 -1.52835400    1.85629700   -2.84652300
 C                  0.92517100    0.45333700    1.37921300
 C                  0.62984300    2.60065400    2.00807500
 C                  1.90536200    2.47771200    1.56141500
 N                  2.06607700    1.15962700    1.18086300
 H                  0.09871600    3.46584900    2.38306700
 H                  2.69416100    3.21452300    1.48009300
 N                  0.04737400    1.35095500    1.88976000
 Cu                 0.66166600   -1.34806100    0.76167100
 C                 -1.41203000    0.64099000    3.73951900
 C                 -2.83568500    0.25372900    4.12071400
 C                 -3.81733900    1.36664500    3.77284800
 C                 -3.72733400    1.72565000    2.29411900
 C                 -2.30716700    2.11479200    1.90051200
 C                 -1.33035800    1.00452400    2.26173100
 H                 -4.84321800    1.06933100    4.03238400
 H                 -3.11819700   -0.66264500    3.57296200
 H                 -2.88571200    0.00814000    5.19048800
 H                 -1.08661600    1.51272100    4.33390000
 H                 -0.70687600   -0.17703000    3.95316400
 H                 -4.04170900    0.85757700    1.69177700
 H                 -4.41791500    2.54472100    2.04944500
 H                 -2.23788400    2.32696100    0.82273400
 H                 -2.03187000    3.04121500    2.43203200
 H                 -3.58342300    2.25850800    4.37922600
 C                  4.00458100    1.50134000   -0.33431100
 C                  5.18429000    0.77719700   -0.97558400
 C                  6.12876700    0.21655300    0.08298100
 C                  5.38874500   -0.68067300    1.07001900
 C                  4.21188200    0.05064800    1.70583500
 C                  3.28017000    0.55669900    0.61297900
 H                  6.95144300   -0.33482300   -0.39424300
 H                  4.79970600   -0.04894600   -1.59966600
 H                  5.72102100    1.45819500   -1.65086800
 H                  4.37885200    2.37758300    0.22247600
 H                  3.31026500    1.87717400   -1.10181500
 H                  4.99372900   -1.56590200    0.54270200
 H                  6.07363100   -1.04938000    1.84641800
 H                  3.65376000   -0.62021100    2.37709700
 H                  4.56521900    0.90440500    2.31148400
 H                  6.58909000    1.05557700    0.63316900
 H                 -1.57582600    0.11389000    1.65561900
 H                  2.92665400   -0.32327900    0.05040500
 C                  0.34982800   -4.15268300    1.68609600
 H                  0.49268800   -5.19353600    1.34196400
 C                  1.52260100   -3.77174900    2.57241700
 H                  1.64400400   -4.49249900    3.39317000
 H                  2.45378800   -3.73645900    1.99201000
 H                  1.35842700   -2.77379000    3.01195900
 C                 -0.96294800   -4.06265100    2.43227700
 H                 -1.15900300   -3.01504200    2.71446100
 H                 -1.79975100   -4.41398700    1.81508700
 H                 -0.93470600   -4.66530700    3.35025600
 O                  0.26977200   -3.32323000    0.53206000
 H                  1.21453400   -3.25529900    0.04673900
 C                 -3.12118200   -2.41421100   -1.85844900
 C                 -3.69244900   -1.01200100   -1.50016900
 O                 -2.49689100   -0.27683000   -1.15005800
 O                 -1.81440100   -2.08692500   -2.38204400
 B                 -1.45989000   -0.89026900   -1.81919100
 C                 -4.31228000   -0.29325000   -2.68937900
 H                 -5.27600600   -0.73504600   -2.97496900
 H                 -4.48524000    0.75682300   -2.41781300
 H                 -3.64779800   -0.31152400   -3.56410100
 C                 -4.65308100   -1.00456900   -0.33151400
 H                 -5.51169700   -1.66015300   -0.53498600
 H                 -4.17063900   -1.34156000    0.59463700
 H                 -5.03922700    0.01080700   -0.16969000
 C                 -2.89812900   -3.28699600   -0.63459600
 H                 -2.30776400   -4.16459500   -0.92633300
 H                 -2.32269200   -2.75240900    0.13393400
 H                 -3.84711500   -3.63325000   -0.20313900
 C                 -3.90253800   -3.16898100   -2.91139700
 H                 -4.93237300   -3.35042800   -2.57286500
 H                 -3.93849800   -2.62675600   -3.86317000
 H                 -3.43209900   -4.14384700   -3.09497300

60    
LCu-Bneop   SCF Done:  E(RM06) =  -1264.45619819
 C                  4.25296300   -2.24587500    0.32285500
 C                  4.65393000   -0.28279400   -1.09510000
 O                  3.26557400    0.04978300   -0.97564500
 O                  2.87314800   -1.86788400    0.40218400
 B                  2.37374400   -0.73615700   -0.24401000
 H                  4.37729200   -2.95945900   -0.50548100
 H                  4.49874200   -2.77811100    1.25119000
 H                  4.79771000   -0.88331800   -2.00583200
 H                  5.20364400    0.65730800   -1.23410300
 C                  5.19453000   -1.04950700    0.12049300
 C                  6.61424300   -1.55333600   -0.17573400
 H                  7.29925600   -0.71423200   -0.35199500
 H                  7.00981400   -2.13232800    0.66850000
 H                  6.63619400   -2.19715100   -1.06402600
 C                  5.20867700   -0.14964100    1.36866500
 H                  5.58202500   -0.70081200    2.24088200
 H                  5.86296400    0.71752400    1.21385900
 H                  4.20849100    0.22393500    1.61153200
 C                 -1.52112800    0.32098700   -0.00144000
 C                 -3.40831800    1.57761600    0.11892100
 C                 -3.78806900    0.27187800    0.11004000
 N                 -2.62364800   -0.47845700    0.03657600
 H                 -3.99886000    2.47959600    0.16665200
 H                 -4.77060700   -0.17250800    0.14904400
 N                 -2.02308700    1.58684300    0.05106300
 Cu                 0.40764000   -0.21715200   -0.11941700
 C                 -1.42371200    3.64267400   -1.22339600
 C                 -0.49837700    4.86957100   -1.23987100
 C                 -0.64332000    5.70697800    0.03999900
 C                 -0.42079800    4.85014500    1.29569300
 C                 -1.34724900    3.62420200    1.31667400
 C                 -1.17718800    2.79373600    0.03434000
 H                  0.06394600    6.54595800    0.02455700
 H                  0.54373700    4.53240500   -1.33761700
 H                 -0.71457100    5.48143600   -2.12451800
 H                 -2.47204100    3.97269400   -1.24064000
 H                 -1.26356100    3.02656600   -2.11683000
 H                  0.62505900    4.51158600    1.32443500
 H                 -0.58203500    5.44830600    2.20116400
 H                 -1.13597500    2.99498400    2.19013400
 H                 -2.39151100    3.95657300    1.40125900
 H                 -1.65202700    6.14497100    0.07444700
 C                 -3.12642100   -2.56865800    1.29242200
 C                 -3.02592100   -4.10192700    1.25172100
 C                 -3.71156800   -4.68052500    0.00485600
 C                 -3.15705300   -4.04833600   -1.28051300
 C                 -3.25794900   -2.51494600   -1.24629800
 C                 -2.56176300   -1.95113700    0.00286600
 H                 -3.58380000   -5.77011100   -0.02476600
 H                 -1.96552600   -4.39337800    1.25132500
 H                 -3.46733400   -4.52416000    2.16307200
 H                 -4.17918000   -2.27397700    1.40603000
 H                 -2.58294000   -2.16783000    2.15698800
 H                 -2.10300800   -4.33732700   -1.40215700
 H                 -3.69128200   -4.43283600   -2.15826700
 H                 -2.80603800   -2.07692200   -2.14486100
 H                 -4.31620800   -2.21793400   -1.23785000
 H                 -4.79369300   -4.49102900    0.06473600
 H                 -0.15296100    2.40563600    0.00077400
 H                 -1.49165800   -2.17838700   -0.05744600

36    
B2neop2   SCF Done:  E(RM06) =  -743.639047066
 C                  2.89349400   -1.16370000   -0.65694400
 C                  2.94729900    1.28247400   -0.33726400
 O                  1.53261600    1.24645800   -0.10106600
 O                  1.48158800   -1.13223000   -0.40441100
 B                  0.84745900    0.05758000   -0.14518000
 H                  3.05115200   -1.10460300   -1.74267000
 H                  3.25807600   -2.14136000   -0.32047500
 H                  3.11289700    1.50098500   -1.40123000
 H                  3.34837100    2.12300900    0.24112300
 C                  3.65114000   -0.02814800    0.04923300
 C                  5.10186600    0.00599100   -0.45286100
 H                  5.65835300    0.82631700    0.01709500
 H                  5.62169700   -0.92916000   -0.21073900
 H                  5.14930700    0.14617700   -1.53978500
 C                  3.62909500   -0.22752800    1.57561400
 H                  4.12238500   -1.16821300    1.84921900
 H                  4.15891000    0.58981300    2.07981500
 H                  2.60955100   -0.25922500    1.97447300
 C                 -2.89349200   -1.16369300    0.65695500
 C                 -2.94730000    1.28247800    0.33725100
 O                 -1.53261500    1.24645800    0.10106100
 O                 -1.48158800   -1.13222900    0.40440900
 B                 -0.84745800    0.05758100    0.14517700
 H                 -3.05114100   -1.10458000    1.74268100
 H                 -3.25807900   -2.14135700    0.32050200
 H                 -3.11290100    1.50100300    1.40121400
 H                 -3.34836800    2.12300600   -0.24114900
 C                 -3.65114000   -0.02814800   -0.04923100
 C                 -5.10186500    0.00599400    0.45286600
 H                 -5.65835200    0.82632000   -0.01709200
 H                 -5.62169800   -0.92915600    0.21074900
 H                 -5.14930300    0.14618400    1.53978900
 C                 -3.62909900   -0.22754300   -1.57561000
 H                 -4.12238400   -1.16823300   -1.84920600
 H                 -4.15892100    0.58979000   -2.07981700
 H                 -2.60955600   -0.25923700   -1.97447300

61    
LCu-OBenop   SCF Done:  E(RM06) =  -1339.78232452
 O                  1.42234700   -1.23567100   -1.42291800
 C                 -1.61458200    0.55652400   -0.11034200
 C                 -2.96773300    2.18893200    0.68518500
 C                 -3.67004100    1.02526100    0.71564500
 N                 -2.82864000    0.03904200    0.22487000
 H                 -3.25289500    3.18794300    0.97636100
 H                 -4.68072900    0.82526600    1.03588000
 N                 -1.71536300    1.88459000    0.17515000
 Cu                -0.06196600   -0.36835400   -0.76169600
 C                 -1.02401600    3.97855000   -0.98382900
 C                  0.14390500    4.95504700   -1.19757500
 C                  0.66572400    5.51473100    0.13430600
 C                  1.05047600    4.38499200    1.10116800
 C                 -0.11415800    3.40639500    1.32126000
 C                 -0.61890200    2.85135800   -0.02048100
 H                  1.52828400    6.16928000   -0.04387900
 H                  0.96010800    4.43198500   -1.71651700
 H                 -0.17602200    5.77082900   -1.85759900
 H                 -1.88367600    4.52270900   -0.56863400
 H                 -1.34598600    3.54526200   -1.93891900
 H                  1.91115600    3.83532700    0.69346400
 H                  1.37049500    4.79809100    2.06578200
 H                  0.19588600    2.57483300    1.96606800
 H                 -0.93742900    3.92442600    1.83303100
 H                 -0.11386700    6.13818700    0.59666800
 C                 -3.46024900   -2.03600400    1.44632500
 C                 -3.80753400   -3.52391400    1.27863500
 C                 -4.98346700   -3.72582200    0.31136300
 C                 -4.71025600   -3.05958500   -1.04551000
 C                 -4.36600700   -1.57036000   -0.88538500
 C                 -3.18534200   -1.38459100    0.08108600
 H                 -5.17896200   -4.79678700    0.17347400
 H                 -2.92615000   -4.05886500    0.89612900
 H                 -4.03801900   -3.95976000    2.25866000
 H                 -4.29661600   -1.51673900    1.93513600
 H                 -2.58183000   -1.91339200    2.09187400
 H                 -3.87243600   -3.57211400   -1.54013200
 H                 -5.57846200   -3.16665300   -1.70751000
 H                 -4.11665500   -1.12426000   -1.85614800
 H                 -5.24202200   -1.03196600   -0.49735000
 H                 -5.89400000   -3.29273500    0.75154900
 H                  0.18304400    2.26484300   -0.48234800
 H                 -2.29396700   -1.84684600   -0.35681300
 C                  3.84404200   -1.64237300    1.31982300
 C                  4.84275100   -2.38512000   -0.80186200
 O                  3.64122700   -2.02757500   -1.47014800
 O                  2.65914400   -1.29114400    0.61653800
 B                  2.54306100   -1.51715400   -0.76652500
 H                  3.74852200   -2.67073100    1.70462800
 H                  3.92285900   -0.97758700    2.19091200
 H                  4.80168000   -3.45001800   -0.52094300
 H                  5.66714200   -2.27303500   -1.51951600
 C                  5.10951400   -1.53959200    0.45399400
 C                  6.30602300   -2.11956900    1.22099900
 H                  7.21823300   -2.08294700    0.61209900
 H                  6.49863200   -1.55014600    2.13917600
 H                  6.13441800   -3.16554000    1.50503500
 C                  5.38944700   -0.07528500    0.07253000
 H                  5.55258100    0.53607500    0.96925900
 H                  6.28855600   -0.00158400   -0.55210400
 H                  4.55852600    0.36692800   -0.48688000

29    
i-PrOBenop   SCF Done:  E(RM06) =  -565.5671958
 C                  1.35919600    1.25059100   -0.30070900
 C                  1.83647700   -0.72941300    1.09491200
 O                  0.45222100   -1.08872200    1.02569000
 O                 -0.01857100    0.85657100   -0.33261700
 B                 -0.41452100   -0.27426100    0.34119900
 H                  1.49971800    1.95704000    0.52934800
 H                  1.56389700    1.78585300   -1.23496100
 H                  1.99954000   -0.13036700    2.00226000
 H                  2.40710900   -1.65915200    1.20111500
 C                  2.30760600    0.05252600   -0.14144800
 C                  3.73615400    0.56101300    0.09064800
 H                  4.42886700   -0.27857400    0.22507900
 H                  4.08440000    1.14657400   -0.76887600
 H                  3.79843700    1.19749900    0.98195000
 C                  2.26090600   -0.84031500   -1.39347200
 H                  2.59189000   -0.28180000   -2.27724800
 H                  2.92119700   -1.70725100   -1.27183600
 H                  1.25161700   -1.21491400   -1.59375700
 C                 -2.72787800    0.12940000   -0.33781400
 H                 -2.30669200    0.52114700   -1.27256400
 C                 -3.88794200   -0.80520600   -0.65618100
 H                 -4.68022200   -0.26733700   -1.18921500
 H                 -3.55064500   -1.63814800   -1.28301500
 H                 -4.30975500   -1.21869700    0.26786500
 C                 -3.14291100    1.29859200    0.55205200
 H                 -3.53778800    0.92812500    1.50582400
 H                 -2.28390200    1.94592600    0.75726900
 H                 -3.91957000    1.89949300    0.06432800
 O                 -1.72554300   -0.65750300    0.33224200

91   
1-IMB2   SCF Done:  E(RM06) =  -2031.730735 
 C                 -0.40146600   -1.61221000   -1.18800800
 C                 -1.15713900   -0.58713800   -1.05139400
 C                 -4.82060900    0.30081800   -0.19266200
 C                 -5.26881500    1.60078300    0.08142000
 C                 -5.73717300   -0.62283500   -0.72064900
 C                 -6.59352000    1.97135100   -0.16597200
 H                 -4.57402800    2.32729800    0.49699900
 C                 -7.06143300   -0.25713100   -0.96891300
 H                 -5.40580000   -1.63685000   -0.93581100
 C                 -7.49478700    1.04309300   -0.69237000
 H                 -6.92143300    2.98401500    0.05648000
 H                 -7.75623500   -0.98844100   -1.37474400
 H                 -8.52635300    1.32844400   -0.88271900
 C                 -3.38024400   -0.10094200    0.04289900
 H                 -3.34299200   -1.12579400    0.43281000
 O                 -1.74371500   -3.30355700   -2.29914400
 C                 -0.40724900   -2.99821400   -1.71158800
 C                 -0.38208800   -4.05294800   -0.58502600
 H                  0.06175700   -4.99795500   -0.91747600
 H                  0.11130900   -3.70361300    0.32127900
 O                 -1.77632900   -4.27690500   -0.29599600
 C                 -2.51181900   -3.89713900   -1.36874400
 O                 -3.70011300   -4.08140300   -1.46616000
 C                  0.63456600   -3.24166900   -2.79565200
 H                  0.52224600   -2.51391400   -3.60527300
 H                  1.63727300   -3.13043700   -2.37043700
 H                  0.53362000   -4.25172900   -3.20591200
 C                 -2.53133800   -0.04452600   -1.25305800
 H                 -3.02600300   -0.64468400   -2.02972400
 H                 -2.49570300    0.98960300   -1.61491600
 H                 -2.91512300    0.54957600    0.79203900
 C                 -0.70770400    3.48420500    1.98910400
 C                  0.44575900    4.25346400   -0.04535700
 O                  0.55689400    2.88135700   -0.45893400
 O                 -0.55984900    2.13175200    1.52292600
 B                  0.09466900    1.84630000    0.33644500
 H                 -1.62155200    3.51678100    2.59428200
 H                  1.36653500    4.53079800    0.48718000
 H                  0.39430000    4.86097100   -0.95680100
 C                 -0.77430400    4.51198000    0.84973100
 C                 -0.68829000    5.92917200    1.43567700
 H                 -0.70691100    6.68355900    0.63918900
 H                 -1.53656700    6.12923400    2.10219100
 H                  0.23396800    6.07152800    2.01253400
 C                 -2.07770200    4.35681000    0.04713700
 H                 -2.95029400    4.52611600    0.69017400
 H                 -2.11826500    5.08574200   -0.77175100
 H                 -2.16976200    3.35820500   -0.39163300
 H                  0.13780900    3.71675100    2.65158200
 C                  2.42139500   -0.36966200    0.39094400
 C                  4.68350100   -0.29522600    0.52208200
 C                  4.22181600   -0.74443600    1.71744200
 N                  2.83639900   -0.78484300    1.61904100
 H                  5.69188200   -0.12163400    0.18004500
 H                  4.75282600   -1.03585700    2.61039700
 N                  3.56905700   -0.07368000   -0.27813900
 Cu                 0.53907400   -0.09092700   -0.22125500
 C                  4.10180000    1.90077100   -1.69265800
 C                  4.11536400    2.43872300   -3.13221200
 C                  4.93891300    1.54018100   -4.06663900
 C                  4.44832500    0.08544800   -4.01591600
 C                  4.44201600   -0.45901900   -2.57853800
 C                  3.60698500    0.44494800   -1.65751300
 H                  4.88987800    1.91896700   -5.09546800
 H                  3.08162900    2.49740700   -3.50274200
 H                  4.50969800    3.46254800   -3.13886500
 H                  5.11622200    1.94786400   -1.27184400
 H                  3.45328000    2.51544800   -1.05798600
 H                  3.42996600    0.03096900   -4.42739700
 H                  5.07720900   -0.55363800   -4.64822300
 H                  4.04175700   -1.48012800   -2.55271300
 H                  5.47415900   -0.50670900   -2.20417900
 H                  5.99691900    1.57687900   -3.76693800
 C                  2.15131300   -2.66176000    3.10667100
 C                  1.16264900   -3.08047900    4.20698000
 C                  1.23707600   -2.14233300    5.42088100
 C                  1.02871700   -0.67775600    5.00764600
 C                  2.01386400   -0.25362600    3.90646900
 C                  1.92031400   -1.19817600    2.69679200
 H                  0.48883000   -2.43395300    6.16875300
 H                  0.14145700   -3.06592700    3.79915000
 H                  1.36531400   -4.11546400    4.50932300
 H                  3.17984700   -2.77821200    3.47592100
 H                  2.04966600   -3.30994500    2.22719900
 H                  0.00062000   -0.54611100    4.64047300
 H                  1.13951500   -0.01525000    5.87510100
 H                  1.81073000    0.77381200    3.58163000
 H                  3.03850800   -0.27309900    4.30341700
 H                  2.22127000   -2.24800200    5.90108400
 H                  2.56475200    0.42132500   -1.99264700
 H                  0.92032900   -1.10854700    2.25924800

91   
1-TSB2   SCF Done:  E(RM06) =  -2031.72968618
 C                  0.38573600   -1.58867400   -1.09236000
 C                  1.24174400   -0.92996800   -0.34429700
 C                  5.09848900   -0.39465300   -0.59143000
 C                  5.71957700    0.33885100    0.43155700
 C                  5.86805900   -1.33844100   -1.28877600
 C                  7.06392200    0.13552400    0.75049200
 H                  5.14355800    1.08270300    0.97883600
 C                  7.21336600   -1.54599800   -0.97460300
 H                  5.40927100   -1.91183900   -2.09178700
 C                  7.81662100   -0.80961500    0.04804800
 H                  7.52540900    0.71894800    1.54357300
 H                  7.79088900   -2.27967600   -1.53179500
 H                  8.86410700   -0.96694100    0.29205600
 C                  3.63117100   -0.19801500   -0.90925200
 H                  3.44205500   -0.45098200   -1.95898700
 O                 -0.85924400   -3.13034500   -2.49869800
 C                  0.47656000   -2.83365600   -1.89521400
 C                  0.63550700   -4.09812000   -1.01919600
 H                  1.15902900   -4.90440900   -1.54616000
 H                  1.11808600   -3.90238900   -0.06192800
 O                 -0.71908000   -4.51936500   -0.76572700
 C                 -1.52795900   -3.98355800   -1.71304500
 O                 -2.69778200   -4.26339000   -1.82476000
 C                  1.46485100   -2.76939500   -3.05533800
 H                  1.29017200   -1.87522400   -3.66155700
 H                  2.48737000   -2.72614800   -2.66650000
 H                  1.37229600   -3.65357700   -3.69578900
 C                  2.71083000   -1.07105900   -0.01600400
 H                  2.99204000   -2.12559900   -0.15278000
 H                  2.90826600   -0.83313300    1.03588300
 H                  3.35016100    0.85160800   -0.77447600
 C                  1.65336500    1.20344600    3.31099800
 C                  2.24783400    2.81979300    1.54717500
 O                  1.54300100    1.99316000    0.60081900
 O                  0.94879300    0.43004200    2.32278200
 B                  0.90571200    0.84509800    1.01182200
 H                  1.14990000    1.03250800    4.26907900
 H                  3.30830700    2.53328900    1.53047700
 H                  2.17534600    3.85130600    1.18476900
 C                  1.69222600    2.70135300    2.97402900
 C                  2.63969100    3.41723600    3.94839300
 H                  2.70756100    4.48632200    3.71222200
 H                  2.27853600    3.32718800    4.98023100
 H                  3.65263200    2.99820800    3.90793000
 C                  0.28423600    3.31787900    3.06482400
 H                 -0.11436700    3.22092100    4.08212400
 H                  0.31398000    4.38555400    2.81512100
 H                 -0.42223900    2.83430800    2.38181900
 H                  2.67526000    0.80832800    3.39450300
 C                 -2.31778700    0.67082100   -0.13189400
 C                 -4.50278500    0.92099500    0.40899500
 C                 -4.22056500    1.81761800   -0.57151500
 N                 -2.87845900    1.65247300   -0.88940400
 H                 -5.42460700    0.72084300    0.93264800
 H                 -4.85060400    2.54505300   -1.05918100
 N                 -3.32684700    0.22958200    0.66808600
 Cu                -0.50576000   -0.02790700   -0.19908400
 C                 -3.51507400   -0.39441300    3.07035300
 C                 -3.32012600   -1.53747900    4.07951700
 C                 -4.13293300   -2.78105300    3.68929000
 C                 -3.80588900   -3.23547000    2.25907400
 C                 -3.99754900   -2.09870000    1.24219500
 C                 -3.17645600   -0.86306800    1.64618700
 H                 -3.93965900   -3.59595400    4.39870200
 H                 -2.25311300   -1.80014400    4.12405600
 H                 -3.60146000   -1.19437000    5.08310100
 H                 -4.55908700   -0.05248800    3.10422600
 H                 -2.88428600    0.46438500    3.33152300
 H                 -2.76341400   -3.58287000    2.21566300
 H                 -4.43177600   -4.09054900    1.97529800
 H                 -3.69585800   -2.42795100    0.24079200
 H                 -5.06139100   -1.82664700    1.19104000
 H                 -5.20620800   -2.54930900    3.76009700
 C                 -2.73059800    2.15546200   -3.32152000
 C                 -1.93644200    2.92546700   -4.38872200
 C                 -1.86958700    4.42677200   -4.07070600
 C                 -1.30366400    4.67462600   -2.66432000
 C                 -2.09572300    3.90941500   -1.59173300
 C                 -2.14808500    2.40877300   -1.92144900
 H                 -1.25803800    4.94496400   -4.82035900
 H                 -0.91580500    2.51922300   -4.44118600
 H                 -2.39025900    2.76210900   -5.37412200
 H                 -3.78080600    2.47907300   -3.34294500
 H                 -2.71922500    1.07886800   -3.53108300
 H                 -0.25258700    4.35240400   -2.63386000
 H                 -1.31023900    5.74691100   -2.43195100
 H                 -1.64269200    4.04947400   -0.60250500
 H                 -3.11885400    4.30745100   -1.53942500
 H                 -2.88020900    4.85669300   -4.13606800
 H                 -2.11320200   -1.12326200    1.60705900
 H                 -1.12952100    2.00726700   -1.88869500

91    
2-IMB2   SCF Done:  E(RM06) =  -2031.80261708
 C                 -0.84739400    0.04956800    0.98961800
 C                 -1.75231300   -0.62063200    0.21287000
 C                 -5.62500100   -0.06979900   -0.01229200
 C                 -6.36057700   -1.08356800   -0.64638900
 C                 -6.28334500    0.74091400    0.92585400
 C                 -7.71149800   -1.28373800   -0.35353200
 H                 -5.86812200   -1.71852700   -1.38060900
 C                 -7.63485900    0.54463700    1.22108500
 H                 -5.72624300    1.53446600    1.41975100
 C                 -8.35465900   -0.46914900    0.58288500
 H                 -8.26341100   -2.07245700   -0.85972800
 H                 -8.12696300    1.18719400    1.94762300
 H                 -9.40707600   -0.62088300    0.80974300
 C                 -4.15267800    0.12479200   -0.30343800
 H                 -3.87221800    1.16000300   -0.08125900
 O                 -2.60280000    1.23282900    2.38745900
 C                 -1.21172300    0.68050800    2.32983400
 C                 -0.44135900    1.98772000    2.62354400
 H                 -0.25942900    2.13448100    3.69509600
 H                  0.49414300    2.06078000    2.07029700
 O                 -1.32376000    3.03587600    2.16926900
 C                 -2.58534500    2.54769900    2.13905900
 O                 -3.56113000    3.22853900    1.92253200
 C                 -1.08658300   -0.32561800    3.47387800
 H                 -1.71142300   -1.20406200    3.28574200
 H                 -0.04702900   -0.66048700    3.55578100
 H                 -1.38333000    0.12599800    4.42748400
 C                 -3.24039500   -0.82708800    0.51452300
 H                 -3.46780000   -0.69803500    1.57416000
 H                 -3.51482700   -1.85584000    0.24760800
 H                 -3.96093900   -0.04258100   -1.37084800
 C                  0.44318000   -1.66786900   -2.82730900
 C                 -1.72367100   -2.82954100   -2.97063100
 O                 -2.11075700   -2.16878100   -1.76139700
 O                 -0.02240600   -1.00053200   -1.64845300
 B                 -1.26477700   -1.29060800   -1.12053000
 H                  1.16306500   -0.99787800   -3.31136800
 H                 -1.30931100   -3.81324100   -2.70877500
 H                 -2.63746900   -2.99877100   -3.55225100
 C                 -0.69864000   -2.02901000   -3.78870700
 C                 -0.15160800   -2.91034900   -4.92095400
 H                 -0.95609000   -3.21387400   -5.60210000
 H                  0.59632700   -2.36748200   -5.51189300
 H                  0.32182300   -3.82021800   -4.53167600
 C                 -1.33952800   -0.75789400   -4.37412200
 H                 -0.60033600   -0.17845600   -4.94067700
 H                 -2.15853600   -1.01758100   -5.05569700
 H                 -1.74796600   -0.10533700   -3.59549300
 H                  0.98212000   -2.57733000   -2.52607700
 C                  3.01458000    0.26612900    0.27151200
 C                  5.24051000   -0.16978800    0.31609800
 C                  5.07279400    1.03096600   -0.29903800
 N                  3.70854700    1.27993200   -0.31777700
 H                  6.13853500   -0.72670900    0.53441100
 H                  5.79799200    1.71345000   -0.71438400
 N                  3.97434700   -0.62056500    0.65842400
 Cu                 1.06689900    0.12707800    0.51558400
 C                  3.99797100   -3.09637200    0.41319300
 C                  3.65252200   -4.42238200    1.10941800
 C                  4.36001100   -4.55010700    2.46668600
 C                  4.05686200   -3.34437000    3.36882500
 C                  4.40747600   -2.01695300    2.67702400
 C                  3.68176600   -1.90115000    1.32722500
 H                  4.05720100   -5.47974400    2.96479800
 H                  2.56448200   -4.47714100    1.26026600
 H                  3.92150400   -5.26200200    0.45657000
 H                  5.06643000   -3.08273700    0.15599900
 H                  3.43867600   -2.99524300   -0.52514800
 H                  2.98829700   -3.34447400    3.62867600
 H                  4.60960100   -3.42317600    4.31312100
 H                  4.13701900   -1.16518000    3.31358000
 H                  5.49305000   -1.96755600    2.51355800
 H                  5.44605000   -4.61723900    2.30472500
 C                  3.51670800    3.75596100   -0.15306100
 C                  2.81859700    4.99454300   -0.73743600
 C                  3.04513200    5.10912000   -2.25218200
 C                  2.61428100    3.82686700   -2.97985500
 C                  3.31385800    2.58581500   -2.40221600
 C                  3.07166300    2.48150500   -0.88802300
 H                  2.49663700    5.97162000   -2.65133500
 H                  1.73967000    4.93017000   -0.53516800
 H                  3.18027300    5.89544100   -0.22652100
 H                  4.60555500    3.87010300   -0.24823500
 H                  3.29534300    3.65604300    0.91701500
 H                  1.52564800    3.70371500   -2.88588500
 H                  2.82997900    3.90414700   -4.05276000
 H                  2.95156900    1.67366300   -2.89260900
 H                  4.39356600    2.65101800   -2.59671700
 H                  4.11187300    5.29564100   -2.44649200
 H                  2.60168500   -1.87342000    1.50923200
 H                  2.00034500    2.33030200   -0.71429800

91    
2-TSB2   SCF Done:  E(RM06) =  -2031.77966745 
 C                  0.86051700   -1.24287900   -0.41190400
 C                  1.85540800   -0.89130800    0.44244600
 C                  5.63972400   -0.56038400   -0.48460600
 C                  6.52294400   -0.55396800    0.60677400
 C                  6.12847900   -0.98339100   -1.72965600
 C                  7.85140500   -0.95807600    0.45971900
 H                  6.16336900   -0.22545800    1.57986700
 C                  7.45701800   -1.38864600   -1.88260900
 H                  5.46134000   -0.99007400   -2.58956200
 C                  8.32387700   -1.37809900   -0.78713100
 H                  8.51911800   -0.94159500    1.31779100
 H                  7.81502900   -1.70915400   -2.85805500
 H                  9.35848000   -1.69042400   -0.90397400
 C                  4.19078200   -0.15958300   -0.30862100
 H                  3.78435800    0.19258800   -1.26524500
 O                 -1.20474900   -2.61705600   -1.74510700
 C                  0.81525800   -2.11958300   -1.50428300
 C                  0.94658800   -3.62321600   -1.28340500
 H                  0.96889800   -4.14103800   -2.25114900
 H                  1.87273400   -3.84170300   -0.74081400
 O                 -0.11848000   -4.11687800   -0.48580900
 C                 -1.33336000   -3.53187800   -0.85294100
 O                 -2.34130400   -3.93551800   -0.27886500
 C                  1.08255400   -1.61553900   -2.89645000
 H                  0.86489300   -0.54906000   -2.99208300
 H                  2.15279600   -1.76462500   -3.10559100
 H                  0.51221800   -2.17229900   -3.64456700
 C                  3.30382600   -1.32068900    0.21363200
 H                  3.36129900   -2.14894600   -0.50282100
 H                  3.73885500   -1.67741200    1.15612900
 H                  4.12045300    0.67538000    0.39841100
 C                  0.02825300    1.20453500    3.15459200
 C                  2.37982500    0.88444400    3.83324100
 O                  2.59831100    0.16896900    2.61010900
 O                  0.31565200    0.48710700    1.94602600
 B                  1.56930700   -0.02882300    1.72176300
 H                 -0.36209200    0.49148100    3.89321200
 H                 -0.77057300    1.91714100    2.92108100
 H                  2.13781900    0.15612400    4.61896800
 H                  3.32988700    1.36098700    4.10019500
 C                  1.25986500    1.93016000    3.71856600
 C                  0.93023700    2.47500500    5.11601300
 H                  1.80083400    2.97883900    5.55334600
 H                  0.11354500    3.20560800    5.06718300
 H                  0.62552100    1.67316900    5.79953300
 C                  1.68576100    3.08340100    2.79195300
 H                  0.88057600    3.82255900    2.70051800
 H                  2.56827100    3.59548900    3.19415600
 H                  1.93479000    2.73532500    1.78358000
 C                 -2.56165400    0.77401400   -0.58357400
 C                 -3.91715000    2.53782200   -1.02231600
 C                 -4.68990300    1.54632600   -0.50533900
 N                 -3.84624300    0.47665000   -0.24633600
 H                 -4.17981000    3.52837300   -1.35960500
 H                 -5.74994800    1.51540600   -0.30718300
 N                 -2.62042200    2.04889300   -1.06207900
 Cu                -0.94520200   -0.33602400   -0.40721900
 C                 -1.59231400    3.06548900   -3.08780000
 C                 -0.34784900    3.79352000   -3.62097200
 C                 -0.06188000    5.07947300   -2.83088900
 C                  0.05236200    4.79710600   -1.32526300
 C                 -1.19326100    4.07316600   -0.78895400
 C                 -1.45385900    2.78359300   -1.58278600
 H                  0.85875100    5.55097500   -3.19742900
 H                  0.52072000    3.12247400   -3.54940700
 H                 -0.48199300    4.01984400   -4.68597700
 H                 -2.48301000    3.68572700   -3.26064300
 H                 -1.74772600    2.12044300   -3.62286600
 H                  0.93953000    4.17446200   -1.13797800
 H                  0.20237500    5.73171100   -0.77073100
 H                 -1.07283600    3.82999300    0.27391800
 H                 -2.06556300    4.73637100   -0.87324600
 H                 -0.87545600    5.79949000   -3.00360000
 C                 -4.75268400   -0.67491600    1.76493500
 C                 -5.17405900   -2.03686200    2.34049100
 C                 -6.23398300   -2.72004500    1.46279800
 C                 -5.75938000   -2.84290100    0.00676700
 C                 -5.35214300   -1.47789100   -0.57092700
 C                 -4.27671500   -0.82125900    0.31021400
 H                 -6.47284800   -3.71213200    1.86705300
 H                 -4.29010800   -2.68600100    2.41234500
 H                 -5.55053000   -1.90304800    3.36259200
 H                 -5.60531200    0.01846200    1.79969500
 H                 -3.95110100   -0.23191500    2.36949200
 H                 -4.89253200   -3.51371100   -0.04642500
 H                 -6.54902100   -3.28349200   -0.61534300
 H                 -4.96514900   -1.59206100   -1.59088300
 H                 -6.23332800   -0.82282200   -0.62741800
 H                 -7.16487700   -2.13368200    1.49561000
 H                 -0.61131300    2.09959800   -1.43051200
 H                 -3.38269600   -1.45199200    0.28675600

91    
3-IMB2   SCF Done:  E(RM06) =  -2031.819122
 C                  1.66055100   -2.06923200    1.83270700
 C                  2.28654300   -1.11842800    1.16811500
 C                  3.33527500    2.34971100    2.62976800
 C                  3.73805200    3.35553800    1.73773800
 C                  2.79908200    2.73685300    3.86746400
 C                  3.60915600    4.70651900    2.07009100
 H                  4.16291500    3.07445900    0.77622100
 C                  2.66748700    4.08598600    4.20454900
 H                  2.48644400    1.97171600    4.57526300
 C                  3.07225000    5.07682100    3.30597500
 H                  3.93453300    5.46917600    1.36660000
 H                  2.25373100    4.36312200    5.17117400
 H                  2.97490100    6.12719600    3.56841200
 C                  3.44236000    0.88788800    2.25205300
 H                  3.65910800    0.28682600    3.14410800
 O                 -1.22457000   -2.66704000   -1.20943000
 C                  1.03113000   -3.01699400    2.48429900
 C                 -0.36584000   -3.48185300    2.10593300
 H                 -0.35104300   -4.55807000    1.90276300
 H                 -1.04843100   -3.29967300    2.94682000
 O                 -0.91644000   -2.79516100    0.98630200
 C                 -0.78244600   -3.41158000   -0.26116400
 O                 -0.30725500   -4.53753900   -0.36041800
 C                  1.63857600   -3.73612100    3.67193000
 H                  2.63141400   -3.34626700    3.91348600
 H                  1.00158800   -3.63078000    4.56141900
 H                  1.73171300   -4.81182200    3.46839300
 C                  2.15141700    0.34311200    1.59253000
 H                  1.31514200    0.45954700    2.29206000
 H                  1.92645700    0.95549000    0.71046000
 H                  4.27928300    0.74665300    1.55778000
 C                  4.25250000   -3.13635000   -1.48930900
 C                  4.22505000   -0.75589400   -2.15015100
 O                  3.48829200   -0.46992900   -0.95104600
 O                  3.53684400   -2.78270600   -0.29861100
 B                  3.15006400   -1.48711200   -0.09378100
 H                  3.52389900   -3.43772000   -2.25378200
 H                  4.86407000   -4.01242500   -1.24603500
 H                  3.50431100   -0.90330300   -2.96551000
 H                  4.81642000    0.13699500   -2.38248000
 C                  5.13107800   -1.98986100   -2.01511200
 C                  5.68090000   -2.36589100   -3.39889600
 H                  6.28969400   -1.55206300   -3.81171300
 H                  6.31711500   -3.25708700   -3.33554100
 H                  4.87300200   -2.57783300   -4.10984800
 C                  6.29445700   -1.70959400   -1.04657500
 H                  6.93680700   -2.59334800   -0.95124000
 H                  6.91298100   -0.88137900   -1.41335900
 H                  5.94427000   -1.44486600   -0.04317500
 C                 -2.88987400    0.73355000   -0.89001200
 C                 -3.34068000    2.94555700   -1.04289500
 C                 -4.41399500    2.34986300   -0.45856400
 N                 -4.12155300    0.99776200   -0.37402400
 H                 -3.16127300    3.98026300   -1.29032200
 H                 -5.34270500    2.76937200   -0.10442700
 N                 -2.41910000    1.94287100   -1.30012700
 Cu                -2.01671000   -0.97629900   -0.97949500
 C                 -1.25318900    2.65277300   -3.38064700
 C                  0.12376000    2.83592600   -4.03969600
 C                  1.03037400    3.75653100   -3.20923700
 C                  1.16378200    3.25136100   -1.76518200
 C                 -0.21027500    3.07303400   -1.09917300
 C                 -1.10379800    2.14511500   -1.93732200
 H                  2.02042900    3.83244400   -3.67650500
 H                  0.60542000    1.85334600   -4.14865100
 H                 -0.00524900    3.23627100   -5.05291700
 H                 -1.78601500    3.61387300   -3.37470600
 H                 -1.86652700    1.94704200   -3.95459800
 H                  1.69396000    2.28819700   -1.76328000
 H                  1.77056400    3.94397200   -1.16923500
 H                 -0.09964900    2.66051500   -0.08908100
 H                 -0.69589300    4.05366000   -0.99755800
 H                  0.60660600    4.77173500   -3.20042000
 C                 -5.27988300    0.21769800    1.68677800
 C                 -6.19097200   -0.87671000    2.26575000
 C                 -7.50258300   -0.99640500    1.47514100
 C                 -7.23363300   -1.22696500   -0.01939000
 C                 -6.32487600   -0.13493100   -0.60634500
 C                 -5.01607400   -0.02923200    0.19280000
 H                 -8.11383700   -1.81331000    1.87899900
 H                 -5.66093500   -1.83981500    2.23865200
 H                 -6.39758600   -0.66163500    3.32140800
 H                 -5.75988300    1.19800000    1.81479700
 H                 -4.32430700    0.25221100    2.22445800
 H                 -6.75393900   -2.20705300   -0.15536100
 H                 -8.17684900   -1.25877700   -0.57858500
 H                 -6.09442200   -0.34652800   -1.65789500
 H                 -6.84799800    0.83090300   -0.57753200
 H                 -8.08670100   -0.07266300    1.60048100
 H                 -0.65276300    1.14709600   -1.95899700
 H                 -4.46087100   -0.96762700    0.08424400

91    
3-TSB2   SCF Done:  E(RM06) =  -2031.81224795
 C                 -0.90994900   -1.11940500    2.22415600
 C                 -1.27642900   -1.44299300    0.99710700
 C                  0.50923100   -4.15267000   -1.17938100
 C                  0.22622100   -4.17843200   -2.55371500
 C                  1.74759200   -4.65335100   -0.74826000
 C                  1.14983300   -4.68786900   -3.46952500
 H                 -0.73040100   -3.79865500   -2.90695900
 C                  2.67504400   -5.16380200   -1.65995600
 H                  1.98259400   -4.64909600    0.31429800
 C                  2.37914600   -5.18263500   -3.02557600
 H                  0.90746400   -4.70266900   -4.52945700
 H                  3.62599200   -5.55180800   -1.30279300
 H                  3.09750200   -5.58317500   -3.73634900
 C                 -0.47554600   -3.56188000   -0.19366100
 H                 -0.37839100   -4.06484600    0.77665000
 O                 -2.30008100    2.57021200    1.26839900
 C                 -0.56575300   -0.76302500    3.43731400
 C                 -0.12459900    0.67117300    3.76768000
 H                 -0.76200300    0.99116400    4.61539400
 H                  0.90265200    0.60190300    4.18440000
 O                 -0.21797100    1.59590000    2.74524400
 C                 -2.40294500    2.30677000    2.41228300
 O                 -2.79064600    2.17251400    3.51461900
 C                 -0.61485400   -1.72109600    4.61065400
 H                 -0.93089500   -2.72397800    4.30801100
 H                  0.37099100   -1.80371200    5.09003000
 H                 -1.31315700   -1.35875800    5.37797300
 C                 -0.26904500   -2.04149600    0.01629900
 H                  0.75303000   -1.86727800    0.37356400
 H                 -0.36174900   -1.54196300   -0.95625800
 H                 -1.50059000   -3.73123800   -0.54417600
 C                 -5.01526500   -0.43311400    0.99610000
 C                 -4.35573100   -1.06957500   -1.29675300
 O                 -3.04132100   -1.35601500   -0.79901600
 O                 -3.69123800   -0.75683400    1.43636900
 B                 -2.75033700   -1.17192400    0.53068600
 H                 -5.05097500    0.64101100    0.76834400
 H                 -5.68814000   -0.61797600    1.84117200
 H                 -4.36221600   -0.03778300   -1.67360300
 H                 -4.52894100   -1.73751300   -2.14839500
 C                 -5.44912700   -1.24969100   -0.23181800
 C                 -6.77559600   -0.69289600   -0.76889300
 H                 -7.09863900   -1.24486900   -1.66009300
 H                 -7.56898600   -0.78297100   -0.01689200
 H                 -6.68751800    0.36607300   -1.04109000
 C                 -5.61251500   -2.73614500    0.13436200
 H                 -6.38449300   -2.86149300    0.90326200
 H                 -5.91390500   -3.31937300   -0.74431100
 H                 -4.68532400   -3.17234700    0.52113500
 C                  1.84988300    1.72234400   -0.41488700
 C                  2.52653700    2.19001900   -2.52540800
 C                  3.56105000    1.57626900   -1.89231700
 N                  3.13002800    1.29687000   -0.60460200
 H                  2.44562200    2.56683300   -3.53313400
 H                  4.54742500    1.31945100   -2.24616200
 N                  1.48987000    2.27153400   -1.60802800
 Cu                 0.79789500    1.57938100    1.19198800
 C                  0.28621800    4.36496800   -2.20666200
 C                 -1.10057600    4.97898100   -2.45686700
 C                 -1.86586700    4.22047700   -3.55139900
 C                 -1.96756500    2.72324700   -3.22411800
 C                 -0.58407200    2.10146900   -2.97419300
 C                  0.16762400    2.86863200   -1.87427400
 H                 -2.86859800    4.64857900   -3.67652400
 H                 -1.68037400    4.95188300   -1.52297300
 H                 -0.99066500    6.03634600   -2.72802900
 H                  0.90923600    4.49069200   -3.10321200
 H                  0.79542700    4.88217100   -1.38388500
 H                 -2.58971000    2.58920000   -2.32741400
 H                 -2.46940200    2.18597100   -4.03853500
 H                 -0.68166000    1.04857900   -2.68296300
 H                  0.00212800    2.12870900   -3.90347300
 H                 -1.34622700    4.34763000   -4.51278200
 C                  4.39081800   -0.76296500    0.00427800
 C                  5.20983200   -1.43800900    1.11641400
 C                  6.40594700   -0.57417400    1.54323100
 C                  5.95683500    0.83538900    1.95614600
 C                  5.13805000    1.51615300    0.84752900
 C                  3.94199100    0.64169300    0.43748300
 H                  6.94419100   -1.05610200    2.36927200
 H                  4.56028300   -1.61449200    1.98618400
 H                  5.55065900   -2.42309400    0.77447000
 H                  5.00433600   -0.68503800   -0.90409800
 H                  3.51271100   -1.36821800   -0.25159800
 H                  5.34480800    0.76971200    2.86755700
 H                  6.82550400    1.45708600    2.20600500
 H                  4.77591300    2.49670500    1.18085800
 H                  5.77889600    1.68815200   -0.02854500
 H                  7.11550400   -0.49806300    0.70594600
 H                 -0.37913800    2.75877700   -0.93212600
 H                  3.26422900    0.54823200    1.29350400

88    
4-IMB2   SCF Done:  E(RM06) =  -1843.23859582
 C                 -1.01866600   -1.07936000    2.34722600
 C                 -1.45124500   -1.22582100    1.10669000
 C                 -0.07049200   -3.87219000   -1.41692600
 C                 -0.40027900   -3.68158100   -2.76793300
 C                  1.10266900   -4.58089000   -1.11516500
 C                  0.41478000   -4.18171400   -3.78584400
 H                 -1.30815600   -3.13792200   -3.02175100
 C                  1.92149400   -5.08359600   -2.12965400
 H                  1.37229000   -4.74457100   -0.07362600
 C                  1.58038700   -4.88541500   -3.47008000
 H                  0.13716300   -4.02656400   -4.82572000
 H                  2.82267800   -5.63508800   -1.87245300
 H                  2.21361700   -5.27975000   -4.26093000
 C                 -0.93426200   -3.29040200   -0.31865800
 H                 -0.85184200   -3.90487000    0.58662500
 C                 -0.60147600   -0.93063400    3.58010600
 C                  0.08197800    0.35217500    4.08848800
 H                 -0.48635200    0.63697600    5.00172500
 H                  1.07490300    0.01920900    4.47344100
 O                  0.16533100    1.41980900    3.23231400
 C                 -0.76828300   -2.02595700    4.61639300
 H                 -1.24078700   -2.91954200    4.19807100
 H                  0.20560900   -2.31836100    5.03477900
 H                 -1.38287200   -1.67417900    5.45655200
 C                 -0.54475400   -1.83398000    0.03553300
 H                  0.49885400   -1.81652100    0.37158900
 H                 -0.59958800   -1.22920000   -0.87853900
 H                 -1.98632400   -3.30622000   -0.62604900
 C                 -5.10859900    0.03339300    1.34125700
 C                 -4.57866200   -0.45709600   -1.01821100
 O                 -3.26293500   -0.84905200   -0.60369200
 O                 -3.78445300   -0.38324800    1.69586600
 B                 -2.90998800   -0.79175200    0.72316900
 H                 -5.10169200    1.12206400    1.19362200
 H                 -5.75307000   -0.18277600    2.20090000
 H                 -4.54578700    0.60095400   -1.31178400
 H                 -4.82192400   -1.04432600   -1.91102900
 C                 -5.63466100   -0.66745100    0.07832500
 C                 -6.95344400   -0.01083200   -0.35435700
 H                 -7.33937900   -0.47476500   -1.27031700
 H                 -7.71844400   -0.12509400    0.42316700
 H                 -6.82614800    1.06150700   -0.54677300
 C                 -5.85695300   -2.16822500    0.34091200
 H                 -6.60276800   -2.31490900    1.13152200
 H                 -6.22223100   -2.66855700   -0.56424200
 H                 -4.93870500   -2.67645700    0.65420500
 C                  1.79582700    1.76322900   -0.13242700
 C                  2.21922200    2.44741000   -2.25041100
 C                  3.26837500    1.68027500   -1.85326200
 N                  2.99356600    1.27111700   -0.55743100
 H                  2.03773700    2.95757400   -3.18356800
 H                  4.16890100    1.39742300   -2.37619100
 N                  1.32944100    2.48779500   -1.18745900
 Cu                 0.95950500    1.48797700    1.57799200
 C                  0.28986200    4.74071300   -1.33058900
 C                 -1.04082200    5.50929600   -1.30176400
 C                 -2.01841700    4.98406100   -2.36322500
 C                 -2.24204400    3.47209900   -2.21347000
 C                 -0.91591600    2.69486600   -2.24567000
 C                  0.05411700    3.22898800   -1.17933700
 H                 -2.97548900    5.51630800   -2.29176400
 H                 -1.49609500    5.40685200   -0.30597300
 H                 -0.85004700    6.57921400   -1.45140400
 H                  0.80225100    4.93561200   -2.28328400
 H                  0.95490800    5.08692900   -0.52973700
 H                 -2.75243600    3.27424200   -1.25954200
 H                 -2.90343800    3.10198300   -3.00685200
 H                 -1.09233500    1.62570100   -2.07691200
 H                 -0.45785300    2.79614900   -3.23968800
 H                 -1.61458600    5.19409900   -3.36475200
 C                  4.09867600   -0.95233200   -0.36232800
 C                  5.00317800   -1.81892500    0.52905100
 C                  6.33893600   -1.12200400    0.82739100
 C                  6.11765000    0.26844800    1.44165000
 C                  5.21342600    1.14134900    0.55681900
 C                  3.88000300    0.43165400    0.26960900
 H                  6.94573200   -1.74003200    1.50124600
 H                  4.48389400   -2.02822400    1.47559300
 H                  5.17576400   -2.78798800    0.04463300
 H                  4.56484400   -0.83392200   -1.35019400
 H                  3.12967600   -1.44136200   -0.52021200
 H                  5.65457200    0.15857500    2.43328400
 H                  7.07764100    0.77562700    1.59877200
 H                  5.01555400    2.10691500    1.03880500
 H                  5.72377800    1.35203200   -0.39360900
 H                  6.91093500   -1.01857200   -0.10684500
 H                 -0.36967800    3.03443200   -0.18777600
 H                  3.33680800    0.30706700    1.21286400

91   
1a-IMB2   SCF Done:  E(RM06) =  -2031.72926261 
 C                 -0.69765400   -1.20134700   -1.28960400
 C                 -1.48464700   -0.42628900   -0.67597300
 C                 -5.33667100   -0.07212100   -0.52864500
 C                 -6.00409400   -0.65523200    0.55944900
 C                 -5.92179200    1.04424500   -1.14593700
 C                 -7.21849200   -0.13997000    1.01839500
 H                 -5.56980400   -1.52622400    1.04603600
 C                 -7.13607700    1.56331100   -0.69075000
 H                 -5.42342700    1.50592700   -1.99613300
 C                 -7.78898600    0.97274000    0.39461000
 H                 -7.72139600   -0.61113000    1.85942800
 H                 -7.57479500    2.42552900   -1.18715200
 H                 -8.73598400    1.37292200    0.74769300
 C                 -4.00107200   -0.60846500   -0.99484000
 H                 -3.89133500   -0.46416200   -2.07570700
 O                 -1.81514300   -2.93749800   -2.51772500
 C                 -0.49696300   -2.34349700   -2.22636500
 C                  0.19613600   -3.54341300   -1.55391900
 H                  0.71602000   -4.17405000   -2.28358100
 H                  0.87125200   -3.25503900   -0.74991600
 O                 -0.90683200   -4.29684800   -1.00400900
 C                 -2.03606200   -3.96455000   -1.66985500
 O                 -3.09568700   -4.51984600   -1.52679800
 C                  0.13553300   -1.92154300   -3.54633000
 H                 -0.46820800   -1.14357200   -4.02432600
 H                  1.13415000   -1.51557700   -3.36005300
 H                  0.21414900   -2.77893100   -4.22261000
 C                 -2.81408700    0.09164400   -0.27875100
 H                 -2.86236000    1.17172500   -0.47098200
 H                 -2.93314800   -0.01859700    0.80756800
 H                 -3.94113900   -1.68606600   -0.80741700
 C                  0.72995400    1.45078800    1.04749900
 C                  1.13836100    3.49719900    1.93704700
 C                  1.07795600    2.61196400    2.96510000
 N                  0.82678800    1.36629000    2.40306300
 H                  1.31266600    4.56200900    1.93711900
 H                  1.18769700    2.76234100    4.02788500
 N                  0.92134000    2.77003000    0.77260100
 Cu                 0.53738900   -0.06506800   -0.24595900
 C                 -0.20917300    4.37293400   -0.75781200
 C                 -0.22853400    4.92612900   -2.19173700
 C                  1.13890400    5.49723600   -2.59582000
 C                  2.25463100    4.45795200   -2.41077900
 C                  2.28081000    3.90334000   -0.97736200
 C                  0.90790300    3.33013100   -0.58974600
 H                  1.11143900    5.84057800   -3.63784600
 H                 -0.50464400    4.11898300   -2.88597900
 H                 -1.00625300    5.69503900   -2.27933100
 H                 -0.04455900    5.19791500   -0.05052700
 H                 -1.17493800    3.91838700   -0.50421700
 H                  2.09802500    3.62764400   -3.11470600
 H                  3.23067500    4.89592900   -2.65420400
 H                  3.04163600    3.11966600   -0.87949700
 H                  2.54991200    4.70730900   -0.27782500
 H                  1.36005100    6.38065600   -1.97848200
 C                  1.96268400   -0.23163000    3.93676400
 C                  1.80502100   -1.56332200    4.68843600
 C                  0.57158700   -1.55502300    5.60368900
 C                 -0.70122200   -1.19776800    4.82157700
 C                 -0.54896000    0.13566500    4.07246400
 C                  0.68356100    0.10715100    3.15417200
 H                  0.45460100   -2.53249800    6.08874900
 H                  1.70983800   -2.37965100    3.95773600
 H                  2.71265900   -1.76719000    5.27019300
 H                  2.17188100    0.57244100    4.65657400
 H                  2.81135300   -0.27677100    3.24349600
 H                 -0.91801100   -1.99586700    4.09653500
 H                 -1.56396800   -1.14469000    5.49727200
 H                 -1.44468500    0.34947700    3.47638600
 H                 -0.44091900    0.95385600    4.79865300
 H                  0.72122300   -0.81952600    6.40814200
 H                  0.69152700    2.47394300   -1.23785000
 H                  0.53266300   -0.65686800    2.38393600
 C                  4.21027600   -2.48364100   -0.31155100
 C                  4.45305900   -0.82675400   -2.10960000
 O                  3.15176700   -0.31819000   -1.77510200
 O                  2.91252000   -1.93621000   -0.02661900
 B                  2.39375400   -0.86144300   -0.74442100
 H                  4.08968100   -3.32650500   -1.00748400
 H                  4.60462300   -2.88693700    0.62928200
 H                  4.34332200   -1.57399200   -2.90877100
 H                  5.03200800    0.01043200   -2.51851700
 C                  5.17682400   -1.45045700   -0.90813200
 C                  6.45318500   -2.15753100   -1.38678700
 H                  7.14616900   -1.44384800   -1.84973100
 H                  6.97697700   -2.63150400   -0.54713000
 H                  6.22903200   -2.93662600   -2.12608200
 C                  5.53319200   -0.37257000    0.13117000
 H                  6.03332400   -0.82019000    0.99899200
 H                  6.21294100    0.37237300   -0.30114900
 H                  4.64458800    0.15576800    0.49238200

91    
1a-TSB2   SCF Done:  E(RM06) =  -2031.72968618
 C                 -0.58887000    1.58964700   -0.45071400
 C                 -1.59081800    0.85555700   -0.01102200
 C                 -5.38793500   -0.00266200    0.09289600
 C                 -6.01963600   -0.00512800    1.34631900
 C                 -6.17112100    0.25851200   -1.04207500
 C                 -7.38856800    0.24659900    1.46382400
 H                 -5.43150700   -0.21174100    2.23838800
 C                 -7.54046000    0.51177200   -0.93065800
 H                 -5.70196700    0.25812300   -2.02407900
 C                 -8.15474700    0.50719200    0.32441200
 H                 -7.85751600    0.23517800    2.44480700
 H                 -8.12792100    0.70846000   -1.82433900
 H                 -9.22071700    0.70072500    0.41343200
 C                 -3.89697300   -0.23418400   -0.02603200
 H                 -3.67003600   -0.70623800   -0.99051200
 O                  0.75180000    3.59315800   -1.04809200
 C                 -0.56606400    2.94532400   -1.13550100
 C                 -1.42387200    3.99018800   -0.38494600
 H                 -1.87629000    4.71822700   -1.06736000
 H                 -2.18702700    3.55561300    0.25590300
 O                 -0.47479000    4.68268700    0.45266800
 C                  0.76439200    4.49739900   -0.04848900
 O                  1.74518900    5.08231000    0.33823000
 C                 -0.91284400    2.83096000   -2.61672700
 H                 -0.22429700    2.13707800   -3.10616700
 H                 -1.93246000    2.44756200   -2.72836500
 H                 -0.84828300    3.80853400   -3.10797400
 C                 -3.07467000    1.07182100    0.08891800
 H                 -3.44803100    1.78262400   -0.66757300
 H                 -3.29931700    1.52674400    1.06621000
 H                 -3.55684000   -0.92574700    0.75445400
 C                  0.80861700   -1.90757700    0.55241400
 C                  1.61273200   -3.65625000    1.74851800
 C                  1.43273100   -4.08475100    0.47246800
 N                  0.94164500   -3.00263800   -0.24650900
 H                  1.97684300   -4.17866500    2.61943600
 H                  1.60814200   -5.05063700    0.02479900
 N                  1.22610200   -2.32243200    1.78033100
 Cu                 0.15449700   -0.15072700    0.04842000
 C                  0.28851500   -2.00953300    4.06258300
 C                  0.28534400   -1.09056300    5.29469200
 C                  1.70376900   -0.87569600    5.84353400
 C                  2.64892400   -0.34743200    4.75403800
 C                  2.65845500   -1.26249400    3.51886100
 C                  1.23356100   -1.46482800    2.97885000
 H                  1.67896100   -0.17959900    6.69159800
 H                 -0.14826500   -0.11860200    5.01799500
 H                 -0.36533800   -1.51585400    6.06898100
 H                  0.61597300   -3.01621400    4.35828300
 H                 -0.72287300   -2.10625800    3.64891400
 H                  2.32870600    0.66037700    4.45254700
 H                  3.66878700   -0.24855500    5.14628400
 H                  3.29020100   -0.83904800    2.72884500
 H                  3.08622000   -2.23827500    3.78916900
 H                  2.09180800   -1.83006800    6.22979700
 C                  1.77154600   -3.39344200   -2.56130600
 C                  1.37116500   -3.38815500   -4.04548600
 C                  0.17356100   -4.31217900   -4.31256100
 C                 -1.01728000   -3.95666100   -3.40988400
 C                 -0.62341700   -3.96212000   -1.92416700
 C                  0.57201800   -3.02811300   -1.67249400
 H                 -0.12130600   -4.25248400   -5.36799000
 H                  1.11237000   -2.36209700   -4.34492000
 H                  2.23023800   -3.68689200   -4.65907500
 H                  2.13721600   -4.39262300   -2.28588600
 H                  2.59011900   -2.68666500   -2.37893800
 H                 -1.39213300   -2.95843600   -3.67942200
 H                 -1.84532000   -4.65754100   -3.57361600
 H                 -1.46829400   -3.64920500   -1.29860000
 H                 -0.35490900   -4.98354600   -1.61960500
 H                  0.47114900   -5.35487400   -4.12658500
 H                  0.84767000   -0.50045400    2.63215600
 H                  0.26746400   -2.00052600   -1.89763400
 C                  3.23940300    1.70784600   -2.36137400
 C                  3.70045200    2.25761100    0.00238400
 O                  2.44893200    1.63101400    0.34885000
 O                  2.01668500    1.06834700   -1.95048400
 B                  1.64827900    1.10208400   -0.62827100
 H                  3.00630400    2.74666000   -2.62754700
 H                  3.57966100    1.19272800   -3.26687500
 H                  3.51352900    3.33046500   -0.11599200
 H                  4.37094200    2.12004000    0.85845700
 C                  4.32457000    1.67209700   -1.27380600
 C                  5.50467800    2.55408400   -1.70894400
 H                  6.28215600    2.57474500   -0.93519900
 H                  5.96210600    2.16952400   -2.62913400
 H                  5.18802700    3.58749900   -1.89523400
 C                  4.80926500    0.23108900   -1.03384600
 H                  5.23197900   -0.19501100   -1.95232600
 H                  5.58998100    0.20989500   -0.26339200
 H                  3.99699200   -0.42450600   -0.70315600

91    
2a-IMB2   SCF Done:  E(RM06) =  -2031.79693848
 C                  1.42809900    1.75815000   -0.63188200
 C                  1.15280000    0.42048700   -0.73722000
 C                  3.71574300   -2.51682400   -0.58401300
 C                  3.27307300   -3.76485400   -1.04954900
 C                  5.09467300   -2.25312400   -0.59943400
 C                  4.17746400   -4.72086900   -1.51825400
 H                  2.20817200   -3.99100300   -1.03876000
 C                  6.00248900   -3.20663400   -1.06672800
 H                  5.45201300   -1.29202000   -0.23544500
 C                  5.54752100   -4.44473300   -1.52886600
 H                  3.81284100   -5.68313400   -1.87032600
 H                  7.06690900   -2.98345600   -1.06609900
 H                  6.25345900   -5.18851600   -1.89001200
 C                  2.73609700   -1.46703300   -0.10664600
 H                  3.23399500   -0.80380900    0.60930500
 O                  3.91569300    1.56177300   -0.75107800
 C                  2.75843100    2.44284300   -1.01912900
 C                  3.13792100    3.62584200   -0.09313500
 H                  3.71042400    4.39555600   -0.62343000
 H                  2.29461000    4.08445000    0.41524100
 O                  3.99556500    3.03426900    0.90767700
 C                  4.48375000    1.87357600    0.42341700
 O                  5.33086000    1.21336600    0.97741100
 C                  2.81622400    2.82622000   -2.49542600
 H                  2.63559200    1.95087500   -3.12677500
 H                  2.03623800    3.56479100   -2.70421500
 H                  3.79000200    3.25770500   -2.75625600
 C                  2.15641400   -0.60524700   -1.25917800
 H                  2.99517300   -0.17903900   -1.81968800
 H                  1.63168500   -1.28819400   -1.94328400
 H                  1.90022700   -1.94362700    0.42360000
 C                 -2.19522700   -1.34054600    0.30057700
 C                 -4.20466600   -2.38934600    0.20083600
 C                 -3.74559500   -2.50930800    1.47451800
 N                 -2.51935600   -1.86270100    1.51689800
 H                 -5.11550200   -2.74740300   -0.25335900
 H                 -4.18247900   -2.99221000    2.33486400
 N                 -3.24589700   -1.67394100   -0.50084600
 Cu                -0.56194900   -0.36127900   -0.18716200
 C                 -3.40519600   -2.55868200   -2.82220200
 C                 -3.47997900   -2.16226700   -4.30563200
 C                 -4.65365900   -1.20950200   -4.57853600
 C                 -4.58855600    0.02872400   -3.67267100
 C                 -4.51819400   -0.36115200   -2.18764600
 C                 -3.33761900   -1.31109600   -1.92697600
 H                 -4.65608000   -0.90629000   -5.63317800
 H                 -2.53926400   -1.67223600   -4.59603600
 H                 -3.56721700   -3.06481900   -4.92308500
 H                 -4.29248400   -3.15051600   -2.55690200
 H                 -2.52792400   -3.18997800   -2.63386400
 H                 -3.70017500    0.62266900   -3.93266000
 H                 -5.45892100    0.67452500   -3.84292000
 H                 -4.41387200    0.53085700   -1.55719500
 H                 -5.45445200   -0.85668600   -1.89456400
 H                 -5.60093800   -1.73984200   -4.40030500
 C                 -2.35897500   -0.97860000    3.83847800
 C                 -1.44409500   -0.86005400    5.06817500
 C                 -0.96079800   -2.23631200    5.54971100
 C                 -0.27523400   -3.01325600    4.41619600
 C                 -1.18724200   -3.13934600    3.18548500
 C                 -1.66045500   -1.75559300    2.71107500
 H                 -0.27318600   -2.11924400    6.39685700
 H                 -0.57344600   -0.23926800    4.81167700
 H                 -1.97625000   -0.33736900    5.87276300
 H                 -3.28444200   -1.50021600    4.12034300
 H                 -2.64643800    0.01516100    3.47279900
 H                  0.65047200   -2.49437600    4.12825500
 H                  0.01909200   -4.01283700    4.75934000
 H                 -0.66295700   -3.64581000    2.36555800
 H                 -2.06208200   -3.75440000    3.43940500
 H                 -1.82064900   -2.81535500    5.91812300
 H                 -2.40248900   -0.77905500   -2.13472300
 H                 -0.79048300   -1.18229500    2.37285700
 C                 -0.83868300    4.90841200   -0.59541400
 C                 -1.95650800    3.13171600    0.69422900
 O                 -0.80852500    2.29649000    0.50434500
 O                  0.24510200    3.99629400   -0.81727100
 B                  0.23673200    2.71864600   -0.29015200
 H                 -1.52148200    4.84259400   -1.45350400
 H                 -0.41308400    5.91869300   -0.58584700
 H                 -2.67973300    2.92274700   -0.10705000
 H                 -2.41441900    2.83352100    1.64410700
 C                 -1.60199100    4.62628000    0.70713300
 C                 -2.89333700    5.45686400    0.72739200
 H                 -3.46809100    5.26136300    1.64086000
 H                 -2.66809300    6.53008400    0.70008100
 H                 -3.53496200    5.22506600   -0.13157200
 C                 -0.73856600    4.96710500    1.93500300
 H                 -0.46517100    6.02926100    1.93288000
 H                 -1.28798700    4.76232700    2.86195900
 H                  0.18716000    4.38254500    1.96547100

127    
3a-TSB2   SCF Done:  E(RM06) =  -2775.436579
 C                  3.84366700    0.96041100   -0.40155000
 C                  4.91387100    0.19530400   -0.38173800
 C                  8.61363700    1.44411000   -0.44258300
 C                  9.57131000    0.50297000   -0.85163600
 C                  8.90669000    2.80555300   -0.61171900
 C                 10.78432200    0.90846200   -1.41230700
 H                  9.36337400   -0.55759600   -0.72456000
 C                 10.11896900    3.21664400   -1.17157900
 H                  8.17864800    3.55028500   -0.29632300
 C                 11.06268500    2.26856400   -1.57476700
 H                 11.51377800    0.16265200   -1.71880700
 H                 10.32723100    4.27736000   -1.28936600
 H                 12.00768400    2.58624800   -2.00797000
 C                  7.28557200    0.99739200    0.13036900
 H                  6.88493600    1.77490200    0.79239300
 O                 -1.02963900   -0.22507400   -1.00894600
 C                  2.77535600    1.72345000   -0.44093300
 C                  1.85604100    1.68592900   -1.64262800
 H                  1.72352300    2.69374900   -2.05077900
 H                  2.23228300    1.02181700   -2.42024700
 O                  0.51710200    1.27350200   -1.26480300
 C                  0.18201200   -0.01475300   -1.51447400
 O                  0.88441900   -0.80899100   -2.10574300
 C                  2.41134200    2.68480700    0.67195100
 H                  3.14127000    2.65324700    1.48586600
 H                  2.35810100    3.71514100    0.29306700
 H                  1.42441300    2.44088100    1.08512800
 C                  6.23621500    0.69022900   -0.96582700
 H                  6.07212300    1.59071100   -1.56906300
 H                  6.64279500   -0.07948400   -1.63342800
 H                  7.42887800    0.09704800    0.73947800
 C                 -2.92841000    2.23042500    0.97844800
 C                 -3.22184400    4.43414500    1.41836200
 C                 -2.86030900    3.83058400    2.58170500
 N                 -2.68502800    2.48522200    2.29348900
 H                 -3.44913500    5.46723200    1.20558900
 H                 -2.71531400    4.24093500    3.56901200
 N                 -3.25912700    3.44087700    0.45090900
 Cu                -2.86711800    0.48379800    0.06062200
 C                 -5.04014300    4.17441500   -1.12500600
 C                 -5.39160300    4.36050700   -2.60982700
 C                 -4.37943300    5.27145100   -3.32045700
 C                 -2.94432400    4.75234100   -3.14650700
 C                 -2.58475500    4.56450700   -1.66388900
 C                 -3.60421100    3.64904900   -0.96726200
 H                 -4.62575900    5.34934900   -4.38700800
 H                 -5.40454700    3.37766100   -3.10291300
 H                 -6.40539600    4.77030000   -2.69913800
 H                 -5.13529700    5.13722000   -0.60356300
 H                 -5.73838500    3.47668200   -0.64610200
 H                 -2.84080700    3.78888900   -3.66642600
 H                 -2.22846900    5.43979600   -3.61404300
 H                 -1.58090800    4.13489700   -1.56092500
 H                 -2.57313800    5.54212400   -1.16165200
 H                 -4.45122000    6.28762400   -2.90480500
 C                 -0.92021600    1.74304000    3.88534700
 C                 -0.52040500    0.63523400    4.87286800
 C                 -1.58819700    0.43257300    5.95842500
 C                 -2.96769700    0.16088100    5.33991700
 C                 -3.37359200    1.26608700    4.35161200
 C                 -2.29719200    1.45004300    3.26933100
 H                 -1.30188500   -0.39501800    6.61984600
 H                 -0.37956600   -0.30510700    4.32062000
 H                  0.44735000    0.88019900    5.32784000
 H                 -0.95399300    2.70749100    4.41140700
 H                 -0.17482600    1.83541000    3.08589800
 H                 -2.94502100   -0.80320100    4.81146100
 H                 -3.72912700    0.07134900    6.12477100
 H                 -4.33234000    1.02595600    3.87528900
 H                 -3.50915600    2.21257700    4.89365000
 H                 -1.64306100    1.33426200    6.58653500
 H                 -3.54437100    2.65074500   -1.41456500
 H                 -2.23005800    0.52895500    2.68012300
 C                 -1.77294700   -3.84354000   -0.96944600
 C                 -2.58315000   -2.84434200   -3.09244500
 O                 -2.17625000   -1.56943700   -2.61528500
 O                 -1.37183400   -2.54937700   -0.54161900
 B                 -1.85103800   -1.44063600   -1.25563400
 H                 -2.78149300   -4.05781600   -0.58536600
 H                 -1.08734800   -4.56472700   -0.50570300
 H                 -3.64864500   -2.99504900   -2.86262200
 H                 -2.48540300   -2.82724300   -4.18576200
 C                 -1.75008800   -4.00109600   -2.50350700
 C                 -2.39353100   -5.34110900   -2.88921500
 H                 -2.40916600   -5.46888500   -3.97923500
 H                 -1.82893600   -6.18242500   -2.46715900
 H                 -3.42692200   -5.41735400   -2.52857000
 C                 -0.30481800   -3.94106800   -3.02663100
 H                  0.29378000   -4.75880100   -2.60323300
 H                 -0.28454700   -4.04673900   -4.11962400
 H                  0.17354500   -2.99366400   -2.76462900
 C                 -5.48982800   -2.55401100    1.07140100
 C                 -6.31461500   -1.51153200   -1.01279500
 O                 -4.97374900   -1.07300700   -1.27522100
 O                 -4.17708700   -2.07848100    0.74052300
 B                 -3.95613400   -1.24201900   -0.34564100
 H                 -5.95493900   -1.82313000    1.74836600
 H                 -5.36377900   -3.48736400    1.63324900
 H                 -6.84961000   -0.68944900   -0.51595200
 H                 -6.79690600   -1.67700400   -1.98371200
 C                 -6.39734900   -2.77971000   -0.14842500
 C                 -7.84543100   -2.97345200    0.32822900
 H                 -8.52215600   -3.11446400   -0.52392500
 H                 -7.93058300   -3.85993300    0.96927500
 H                 -8.20113200   -2.10815700    0.90113800
 C                 -5.94954700   -4.01614800   -0.94399700
 H                 -6.00276200   -4.91907600   -0.32281000
 H                 -6.59379900   -4.17070400   -1.81864400
 H                 -4.92116400   -3.91461100   -1.29948500
 C                  3.61907500   -2.94398100    1.48121400
 C                  5.81603600   -3.45768700    0.47208700
 O                  5.86224100   -2.10914900   -0.01965100
 O                  3.73666200   -1.60374000    0.98237800
 B                  4.82185100   -1.25307900    0.22914200
 H                  3.05635300   -3.53598900    0.74736500
 H                  3.02165400   -2.89128900    2.39807900
 H                  5.39891300   -4.09422300   -0.31939400
 H                  6.85205700   -3.77060500    0.64356600
 C                  4.98401100   -3.59526100    1.75720200
 C                  4.78031000   -5.08522000    2.06864900
 H                  5.74226300   -5.58243800    2.24374000
 H                  4.17037600   -5.21432500    2.97101300
 H                  4.27682400   -5.60406900    1.24391100
 C                  5.68770500   -2.90335700    2.93894900
 H                  5.08838600   -2.99699700    3.85261900
 H                  6.66560400   -3.36240700    3.12843200
 H                  5.85098100   -1.83553300    2.75809900

67   
4a-IMB2   SCF Done:  E(RM06) =  -1510.98811622
 C                 -1.22046100   -1.65957300   -0.76091900
 C                 -1.56237800   -0.48821800   -0.26888500
 C                  0.06769300    2.90740900   -1.30082100
 C                  1.17105300    2.95252500   -2.16631900
 C                 -0.08798600    3.94544600   -0.36890500
 C                  2.09241700    4.00188700   -2.10396700
 H                  1.30579700    2.15932100   -2.89885000
 C                  0.83074100    4.99527500   -0.30090100
 H                 -0.94036700    3.93027500    0.30740000
 C                  1.92616500    5.02689300   -1.16883600
 H                  2.93616600    4.02076800   -2.78963100
 H                  0.68859200    5.79135900    0.42599600
 H                  2.63956100    5.84566900   -1.12065800
 C                 -0.90498500    1.74787900   -1.33590900
 H                 -0.89420600    1.28225000   -2.32880000
 O                  1.89884200   -2.54193100    0.38526900
 C                 -0.88061800   -2.83773900   -1.23161400
 C                 -0.27611200   -3.87189600   -0.30915500
 H                 -0.22671500   -3.52371000    0.72224100
 H                 -0.84537600   -4.80548900   -0.34989400
 O                  1.05173600   -4.28349700   -0.75800700
 C                  2.12741600   -3.53648500   -0.48604400
 O                  3.21074400   -3.78939100   -0.96955200
 C                 -0.56630500    0.67078600   -0.27673800
 H                  0.44697400    0.29679300   -0.45883800
 H                 -0.56752600    1.14514900    0.71251200
 H                 -1.92454600    2.10921900   -1.15724900
 C                 -1.08556900   -3.24198200   -2.67752300
 H                 -1.53978500   -2.43388500   -3.25757800
 H                 -0.13115000   -3.50942900   -3.14799500
 H                 -1.73734400   -4.12410900   -2.74333000
 C                  4.58771400   -0.67494700    2.08432800
 C                  4.14094800    0.34919500   -0.12947300
 O                  3.12649500   -0.65184000   -0.34835800
 O                  3.56570600   -1.65139300    1.79790000
 B                  2.93096500   -1.59531600    0.60354900
 H                  5.55286500   -1.10497300    1.78982000
 H                  4.59381700   -0.53585200    3.16994300
 H                  5.07280700   -0.01351000   -0.58084800
 H                  3.82090800    1.24262000   -0.67377000
 C                  4.34878400    0.66104600    1.36180800
 C                  5.59575100    1.54479300    1.51637500
 H                  5.45990200    2.50084100    0.99681200
 H                  5.78777300    1.76500000    2.57330000
 H                  6.48826300    1.05869000    1.10405200
 C                  3.11807800    1.37927600    1.94620800
 H                  3.28307100    1.62276700    3.00263200
 H                  2.92301600    2.31427000    1.40813300
 H                  2.21135400    0.76785100    1.88547000
 C                 -5.21756800   -1.11879200    0.85026700
 C                 -4.54358000    1.15230300    1.55062600
 O                 -3.25969300    0.91506900    0.95203600
 O                 -3.92105700   -1.28962200    0.25936800
 B                 -2.99684900   -0.28503100    0.34673300
 H                 -5.18731200   -1.52474500    1.87042000
 H                 -5.91638100   -1.72862500    0.26707400
 H                 -4.47661100    0.89318500    2.61562300
 H                 -4.73533200    2.22856700    1.47874800
 C                 -5.66889700    0.35036200    0.87790800
 C                 -6.94811200    0.47083700    1.71881400
 H                 -7.27914000    1.51481300    1.77808600
 H                 -7.76356700   -0.11109100    1.27231800
 H                 -6.79410900    0.10659000    2.74198100
 C                 -5.92765600    0.86690600   -0.54922600
 H                 -6.72284200    0.28563500   -1.03126300
 H                 -6.24329000    1.91695100   -0.52754100
 H                 -5.03724500    0.80029200   -1.18355600

124    
4-TSB2   SCF Done:  E(RM06) =  -2586.87973858
 C                  2.95957300    0.64409600    0.08948900
 C                  4.19481500    0.20563200   -0.05410300
 C                  7.34869800    2.49125800   -0.36949700
 C                  8.51946700    1.88760300   -0.85405400
 C                  7.19122500    3.87358200   -0.55134400
 C                  9.50287900    2.64019700   -1.50000200
 H                  8.66094300    0.81710000   -0.71915300
 C                  8.17170900    4.63111400   -1.19674600
 H                  6.29228700    4.36071000   -0.17875100
 C                  9.33208800    4.01633400   -1.67429400
 H                 10.40410300    2.15257900   -1.86388600
 H                  8.03051600    5.70183500   -1.32330200
 H                 10.09766000    4.60431300   -2.17413000
 C                  6.26813000    1.66438300    0.29381200
 H                  5.72176300    2.27839000    1.02056600
 O                 -0.41250100    0.12148500   -0.43834400
 C                  1.72847700    1.08240700    0.20808200
 C                  0.71826700    0.86052500   -0.90490800
 H                  0.36485000    1.84190400   -1.25885600
 H                  1.18302700    0.34986500   -1.75134900
 C                  1.25055900    1.84689100    1.42475400
 H                  2.05025300    1.98596600    2.15840300
 H                  0.86876700    2.83657700    1.13528500
 H                  0.42499200    1.31133900    1.90917400
 C                  5.25487700    1.08185800   -0.72201300
 H                  4.77814700    1.90663700   -1.26473600
 H                  5.80537700    0.48346500   -1.45864100
 H                  6.72353400    0.83557600    0.84844700
 C                 -3.27826400    1.82607700    1.09326900
 C                 -4.28796400    3.78194100    1.64003800
 C                 -4.13213800    3.06925200    2.78686300
 N                 -3.51335600    1.87846500    2.43410300
 H                 -4.72075500    4.75625200    1.47384100
 H                 -4.40487300    3.30800300    3.80310900
 N                 -3.76038400    3.00765100    0.61671000
 Cu                -2.48493200    0.34536200    0.06278200
 C                 -5.12869600    3.59437000   -1.37734600
 C                 -5.06456400    3.96799400   -2.86700500
 C                 -4.18270300    5.20327600   -3.10299800
 C                 -2.77766100    5.00579800   -2.51470300
 C                 -2.83478700    4.63437400   -1.02412900
 C                 -3.71624300    3.39408200   -0.80482500
 H                 -4.11522400    5.41921400   -4.17682500
 H                 -4.65857000    3.11788000   -3.43420700
 H                 -6.07908500    4.14292900   -3.24628700
 H                 -5.63666500    4.39444900   -0.82064500
 H                 -5.71355100    2.67748900   -1.23278200
 H                 -2.26246300    4.20554400   -3.06557900
 H                 -2.17627000    5.91413300   -2.64462900
 H                 -1.82762300    4.43918400   -0.63523900
 H                 -3.24534300    5.47777700   -0.45124400
 H                 -4.65304200    6.08010200   -2.63342900
 C                 -2.13253800    1.27418900    4.41538800
 C                 -1.74744400    0.12660800    5.36271900
 C                 -2.98350600   -0.49432000    6.03042000
 C                 -4.01095600   -0.95226500    4.98460800
 C                 -4.40154300    0.19184700    4.03498100
 C                 -3.15447800    0.79789900    3.37074900
 H                 -2.68598100   -1.34062700    6.66256400
 H                 -1.21477600   -0.64759900    4.79183500
 H                 -1.04635600    0.49591400    6.12149800
 H                 -2.56465600    2.10015800    4.99781300
 H                 -1.24509800    1.66805100    3.90491300
 H                 -3.58658800   -1.77885500    4.39655700
 H                 -4.90971500   -1.34508600    5.47626700
 H                 -5.08955100   -0.16694300    3.25936500
 H                 -4.92895100    0.97319400    4.60020000
 H                 -3.44858900    0.24845200    6.69567600
 H                 -3.25129400    2.53875700   -1.30716000
 H                 -2.68514000    0.03367500    2.74162600
 C                 -0.37083100   -3.42777300   -1.41083000
 C                 -0.81302900   -2.02551100   -3.40346600
 O                 -0.80064100   -0.87878500   -2.57276800
 O                 -0.35304600   -2.25465700   -0.62083000
 B                 -0.88493000   -1.05063000   -1.16284200
 H                 -1.37860500   -3.87222600   -1.40204300
 H                  0.30427200   -4.15426100   -0.93676100
 H                 -1.84774800   -2.38430500   -3.52060800
 H                 -0.46359700   -1.71531400   -4.39823800
 C                  0.06917700   -3.17119600   -2.86660500
 C                 -0.16304800   -4.43264200   -3.71031700
 H                  0.13250000   -4.26831000   -4.75475000
 H                  0.42846000   -5.27509900   -3.32905100
 H                 -1.21749100   -4.73603600   -3.70565000
 C                  1.55627500   -2.78135300   -2.91067000
 H                  2.18547900   -3.61399600   -2.56919600
 H                  1.86675200   -2.52573300   -3.93225600
 H                  1.76571500   -1.92196900   -2.26692800
 C                 -4.64367500   -3.22153300   -0.19605500
 C                 -5.12405300   -1.87026600   -2.20735000
 O                 -3.86475000   -1.21070400   -2.01860900
 O                 -3.41319000   -2.49870000   -0.05727700
 B                 -3.08997400   -1.42999000   -0.88379700
 H                 -5.39637000   -2.73753000    0.44299500
 H                 -4.47490300   -4.22911300    0.20345100
 H                 -5.90532400   -1.25960900   -1.73169600
 H                 -5.32676100   -1.88015700   -3.28524500
 C                 -5.16642500   -3.29750900   -1.63976200
 C                 -6.62008900   -3.79550700   -1.62514300
 H                 -7.02987900   -3.83587800   -2.64226900
 H                 -6.68339400   -4.80613900   -1.20224300
 H                 -7.26568700   -3.13985600   -1.02769500
 C                 -4.30709300   -4.24726700   -2.48941900
 H                 -4.31597600   -5.26156600   -2.07094300
 H                 -4.69004600   -4.30346900   -3.51623500
 H                 -3.26762700   -3.91313000   -2.53821800
 C                  4.04787300   -3.26197500    1.66802600
 C                  6.22183800   -3.02613700    0.51868200
 O                  5.82016600   -1.71103700    0.10871400
 O                  3.71159200   -1.93571400    1.24014200
 B                  4.58557600   -1.22746900    0.46103700
 H                  3.64833500   -3.97378200    0.93299800
 H                  3.52636000   -3.43336800    2.61634300
 H                  5.96602100   -3.72819700   -0.28626300
 H                  7.31327500   -3.01188500    0.61613300
 C                  5.56230100   -3.46677500    1.83517500
 C                  5.84928600   -4.95688500    2.07035200
 H                  6.92702900   -5.13619000    2.16813200
 H                  5.36954600   -5.30502000    2.99319500
 H                  5.47798000   -5.57446000    1.24339400
 C                  6.09645400   -2.63611100    3.01637000
 H                  5.61719800   -2.94547700    3.95305900
 H                  7.17844500   -2.77626100    3.12873900
 H                  5.91136600   -1.56428700    2.88777700

124    
5-IMB2   SCF Done:  E(RM06) =  -2586.91452114
 C                 -0.41392400    1.13794600    0.18575700
 C                  0.85800000    1.32378900    0.71677000
 C                  2.92340800    4.27751700   -0.80909000
 C                  2.64580000    4.75289400   -2.09992300
 C                  4.22604800    4.43804800   -0.30984600
 C                  3.63566200    5.37095700   -2.86834400
 H                  1.64097000    4.64201700   -2.50279200
 C                  5.21944900    5.05429400   -1.07415700
 H                  4.45932600    4.08075000    0.69125200
 C                  4.92734300    5.52388500   -2.35790000
 H                  3.39633200    5.73624800   -3.86420500
 H                  6.22004900    5.17296000   -0.66523500
 H                  5.69796200    6.00756400   -2.95281000
 C                  1.86176600    3.57570800    0.00975000
 H                  0.86839500    3.92826400   -0.29171400
 O                 -3.85440700    0.69376600    0.29601100
 C                 -1.64234500    1.64467600    0.07532800
 C                 -2.78273000    0.95592800   -0.63141300
 H                 -3.15871200    1.58525700   -1.44793800
 H                 -2.45213000   -0.00060400   -1.03719900
 C                  1.91187800    2.03196000   -0.14081600
 H                  1.77323800    1.78658300   -1.20256700
 H                  2.91407000    1.69260800    0.14241700
 H                  1.98694800    3.82454900    1.07077600
 C                 -1.99457800    2.99263500    0.67788700
 H                 -1.14435700    3.44029100    1.19921400
 H                 -2.33461700    3.69480600   -0.09781800
 H                 -2.81994800    2.88874700    1.39426800
 C                  1.98839000   -1.95947700    0.16556700
 C                  3.78148400   -3.33074600   -0.08848300
 C                  2.93778800   -3.92589800    0.79322700
 N                  1.85110200   -3.07321300    0.94012700
 H                  4.73758500   -3.65205800   -0.47154400
 H                  3.02279500   -4.86182600    1.32323400
 N                  3.18851500   -2.12957000   -0.45806400
 Cu                 0.50527000   -0.62243300   -0.23345400
 C                  5.13995100   -0.67972600   -0.99598300
 C                  5.70453300    0.32752500   -2.01105600
 C                  5.73569800   -0.25626300   -3.43139400
 C                  4.34931800   -0.76285900   -3.85590200
 C                  3.78121700   -1.77531100   -2.84831400
 C                  3.75207900   -1.17774500   -1.43142500
 H                  6.09626700    0.49912600   -4.14128600
 H                  5.08518900    1.23559900   -2.00384300
 H                  6.71157300    0.63424300   -1.70137800
 H                  5.82553600   -1.53496300   -0.91459100
 H                  5.06965900   -0.22725400    0.00097600
 H                  3.66021900    0.09057300   -3.93497200
 H                  4.39667000   -1.22101500   -4.85186500
 H                  2.76433800   -2.07128800   -3.13086300
 H                  4.40258300   -2.68229200   -2.84838900
 H                  6.45311900   -1.08993300   -3.46611700
 C                 -0.15173200   -4.52209800    1.20785800
 C                 -1.39191800   -4.79208900    2.07430900
 C                 -1.01816100   -5.02307600    3.54583500
 C                 -0.19238600   -3.85207400    4.09939900
 C                  1.05427200   -3.58447700    3.24140600
 C                  0.66738900   -3.34909600    1.77297800
 H                 -1.92431700   -5.16356700    4.14877700
 H                 -2.07314200   -3.93193600    2.00312900
 H                 -1.93668200   -5.65777000    1.67695800
 H                  0.47906700   -5.42195500    1.17519800
 H                 -0.44654300   -4.28714400    0.17882900
 H                 -0.81709400   -2.94750100    4.12083600
 H                  0.10938500   -4.05173500    5.13539300
 H                  1.60506700   -2.71362300    3.61801700
 H                  1.73242500   -4.44687000    3.30686200
 H                 -0.43401100   -5.95170100    3.63181000
 H                  3.05837700   -0.33219000   -1.42580600
 H                  0.06297000   -2.43835600    1.70776100
 C                 -6.87490800    1.88788800   -1.44852000
 C                 -7.46255200    0.90764100    0.74118800
 O                 -6.07376600    0.66618300    0.98361200
 O                 -5.49920400    1.60341100   -1.16815600
 B                 -5.15599900    0.99310300    0.01464700
 H                 -7.29196400    1.04952600   -2.02357900
 H                 -6.89516500    2.77582400   -2.09090300
 H                 -7.90390400    0.00491300    0.29497100
 H                 -7.93772700    1.06204600    1.71698100
 C                 -7.70634600    2.11714800   -0.17621900
 C                 -9.19441700    2.17883900   -0.54994300
 H                 -9.81512000    2.32258400    0.34288900
 H                 -9.39200600    3.01679800   -1.22962800
 H                 -9.52473400    1.25768700   -1.04557700
 C                 -7.28512000    3.42277600    0.52250400
 H                 -7.44964100    4.28396700   -0.13642800
 H                 -7.87334700    3.57878000    1.43498500
 H                 -6.22748900    3.41922700    0.80679700
 C                 -0.55386700   -2.39671600   -4.06785100
 C                 -2.30578900   -3.16781200   -2.52496300
 O                 -1.70485700   -2.36418900   -1.49598200
 O                 -0.01233600   -1.59681400   -3.00431800
 B                 -0.56765100   -1.60304400   -1.72873000
 H                 -0.03461100   -3.36588100   -4.07481300
 H                 -0.31546800   -1.88653100   -5.00916300
 H                 -1.90118600   -4.18713300   -2.44993300
 H                 -3.37904700   -3.22152300   -2.30543300
 C                 -2.06749300   -2.61726900   -3.93865500
 C                 -2.52640300   -3.65556500   -4.97322900
 H                 -3.60214400   -3.85120200   -4.88028500
 H                 -2.34105500   -3.29929100   -5.99435800
 H                 -1.99922200   -4.60969500   -4.84872300
 C                 -2.82778500   -1.29661600   -4.15172400
 H                 -2.66189200   -0.91556600   -5.16717800
 H                 -3.90693200   -1.44281200   -4.01901400
 H                 -2.50644500   -0.52183400   -3.44869800
 C                  0.48528900    0.39149300    4.45760600
 C                  2.80035300    1.12343200    4.02986000
 O                  2.45300900    1.32830000    2.65785000
 O                  0.19645000    0.59562000    3.07192600
 B                  1.17581200    1.04651300    2.21268000
 H                  0.76553900   -0.66059500    4.60818700
 H                 -0.44569000    0.56802900    5.00931800
 H                  3.21444200    0.11068200    4.14068900
 H                  3.59889500    1.83554000    4.27075300
 C                  1.60514000    1.30686800    4.97818300
 C                  2.00581100    0.86668400    6.39353800
 H                  2.82150400    1.49021800    6.77994100
 H                  1.16030400    0.95997100    7.08611300
 H                  2.34250700   -0.17722000    6.41156300
 C                  1.14469600    2.77559900    4.99623300
 H                  0.28421200    2.90154500    5.66462900
 H                  1.94937200    3.42901600    5.35517600
 H                  0.84753600    3.12798300    4.00294200

124   
5a-TSB2   SCF Done:  E(RM06) =  -2586.90874882
 C                  0.12668200   -0.99425700   -0.09348700
 C                 -0.76593100   -0.92993300    1.01034600
 C                 -3.86979700   -3.31860700    1.02902700
 C                 -4.37813400   -3.87681000   -0.15411700
 C                 -4.75557500   -3.13125800    2.10320900
 C                 -5.72401900   -4.23654400   -0.26357900
 H                 -3.70695800   -4.03697800   -0.99563000
 C                 -6.10173800   -3.48817000    1.99954100
 H                 -4.38083700   -2.70503800    3.03179200
 C                 -6.59237000   -4.04290900    0.81379700
 H                 -6.09307100   -4.67230300   -1.18916200
 H                 -6.76720800   -3.33801500    2.84651700
 H                 -7.63912800   -4.32486400    0.73228800
 C                 -2.42381000   -2.88715100    1.13547000
 H                 -1.81268000   -3.46027200    0.42691500
 O                  3.44473300   -0.38777400   -0.68039500
 C                  1.34576000   -1.55457700   -0.28241900
 C                  2.35645300   -1.11232800   -1.30915900
 H                  2.77446100   -1.97700300   -1.83910600
 H                  1.91201000   -0.43488000   -2.03369600
 C                 -2.21940700   -1.36936800    0.85825900
 H                 -2.58506600   -1.16405700   -0.15380700
 H                 -2.85547200   -0.81825900    1.56109900
 H                 -2.04532200   -3.10660700    2.14164900
 C                  1.83698900   -2.64840800    0.64412600
 H                  1.01227000   -3.10651300    1.19839200
 H                  2.36348300   -3.43376800    0.08240600
 H                  2.54501300   -2.25144500    1.38457800
 C                 -1.08086800    2.70190900   -0.37158900
 C                 -2.21835000    4.65970600   -0.26311700
 C                 -0.89501800    4.96144600   -0.32632900
 N                 -0.21503200    3.75381100   -0.39194400
 H                 -3.08218400    5.30306600   -0.20001700
 H                 -0.39210700    5.91597100   -0.32799900
 N                 -2.31357900    3.27469700   -0.29076300
 Cu                -0.54905900    0.80501800   -0.51585500
 C                 -4.32163200    2.74768600    1.08297400
 C                 -5.62268500    1.92990700    1.12755100
 C                 -6.51877000    2.22528700   -0.08440600
 C                 -5.76343400    2.00282500   -1.40316900
 C                 -4.46336500    2.82133800   -1.45579000
 C                 -3.57405600    2.51303900   -0.24013300
 H                 -7.41618700    1.59442500   -0.05275300
 H                 -5.37594700    0.85875400    1.14438500
 H                 -6.15826400    2.14318600    2.06111200
 H                 -4.55816400    3.81654300    1.18283600
 H                 -3.66812400    2.48035100    1.92248600
 H                 -5.52160700    0.93527500   -1.50708300
 H                 -6.39869900    2.26624800   -2.25815100
 H                 -3.90747400    2.60650700   -2.37698600
 H                 -4.70583800    3.89325300   -1.46631700
 H                 -6.86426900    3.26883300   -0.03545000
 C                  1.80147600    4.21639300   -1.77559800
 C                  3.32342500    4.01950200   -1.86458700
 C                  4.03896400    4.58157400   -0.62710100
 C                  3.47312300    3.97487400    0.66568800
 C                  1.95116700    4.16931200    0.76321000
 C                  1.24842900    3.60107200   -0.48004000
 H                  5.11688700    4.38671400   -0.69400400
 H                  3.54283900    2.94592500   -1.95308100
 H                  3.70316800    4.49582700   -2.77726000
 H                  1.56856500    5.29046800   -1.79664500
 H                  1.30098800    3.75919200   -2.63823300
 H                  3.70309800    2.90048500    0.69187900
 H                  3.95716900    4.42263200    1.54280500
 H                  1.55526100    3.67865700    1.66097600
 H                  1.72278500    5.24114400    0.85116600
 H                  3.91607100    5.67483500   -0.60132600
 H                 -3.26740700    1.46387200   -0.28692800
 H                  1.40939900    2.51800600   -0.51018500
 C                  6.42692100   -2.47595000   -1.26368400
 C                  7.02194400   -0.43624000   -0.00362300
 O                  5.64379500   -0.05562600   -0.01062600
 O                  5.06220700   -2.04349400   -1.25595700
 B                  4.72679600   -0.84877900   -0.66166300
 H                  6.89606500   -2.13060100   -2.19578900
 H                  6.41744600   -3.57197100   -1.28180700
 H                  7.52191900    0.03442000   -0.86257400
 H                  7.46718800   -0.01983100    0.90769500
 C                  7.22226200   -1.96004300   -0.05368000
 C                  8.71225900   -2.26935200   -0.25884200
 H                  9.30806600   -1.89213400    0.58130900
 H                  8.88112700   -3.35110900   -0.32576300
 H                  9.09718500   -1.81055200   -1.17795500
 C                  6.72277500   -2.61662800    1.24597600
 H                  6.85754000   -3.70440700    1.20590000
 H                  7.28369100   -2.23875700    2.10946300
 H                  5.66112200   -2.41968700    1.42801600
 C                 -2.32021900   -1.52223900   -3.67750000
 C                 -0.12062500   -0.89871300   -4.58472800
 O                  0.17853400   -0.30645400   -3.30701300
 O                 -1.92029200   -0.99791800   -2.39916800
 B                 -0.69545000   -0.38067800   -2.24594400
 H                 -2.83776000   -0.72912100   -4.23479900
 H                 -3.04506900   -2.32028200   -3.48128600
 H                 -0.50787900   -0.10820700   -5.24147300
 H                  0.82992100   -1.24691800   -5.00558000
 C                 -1.13156500   -2.05020300   -4.49227900
 C                 -1.60560800   -2.42440900   -5.90461600
 H                 -0.76395100   -2.76214900   -6.52200800
 H                 -2.33818700   -3.24008900   -5.86682400
 H                 -2.07499600   -1.57249300   -6.41193500
 C                 -0.50336700   -3.27701900   -3.80668400
 H                 -1.23674900   -4.08830500   -3.71968200
 H                  0.34551300   -3.65244100   -4.39123400
 H                 -0.14049900   -3.04609900   -2.79996600
 C                  1.45185500    0.28611100    3.93727700
 C                 -0.84201600   -0.07225600    4.75075700
 O                 -1.20336900   -0.51877300    3.44716400
 O                  1.04916700   -0.18129100    2.65426200
 B                 -0.27467400   -0.51968900    2.40738400
 H                  1.35639300    1.38311200    3.96658300
 H                  2.51699500    0.04812600    4.05202800
 H                 -1.05506700    1.00513700    4.83136100
 H                 -1.49452300   -0.58899100    5.46664200
 C                  0.63574900   -0.32910800    5.08541700
 C                  0.99323900    0.37329300    6.40274100
 H                  0.40098700   -0.02830200    7.23458600
 H                  2.05235800    0.22729400    6.64936300
 H                  0.80669900    1.45316700    6.34810100
 C                  0.91249200   -1.83829000    5.20261000
 H                  1.97174700   -2.02229300    5.42147500
 H                  0.31993900   -2.27923900    6.01401700
 H                  0.66511900   -2.37316000    4.28008200

124    
6a-IMB2   SCF Done:  E(RM06) =  -2586.97312239
 C                 -0.35110700   -1.34770300   -0.66389800
 C                  1.03037500   -0.89186300   -1.04597100
 C                  3.23034400   -4.15868500   -0.85397400
 C                  2.92535200   -5.10502800    0.13801000
 C                  4.55134500   -4.10635700   -1.32870900
 C                  3.90260700   -5.96867700    0.63869000
 H                  1.90596400   -5.16776800    0.51394800
 C                  5.53284600   -4.96744300   -0.83225800
 H                  4.80829100   -3.38464100   -2.10178600
 C                  5.21234000   -5.90345900    0.15514000
 H                  3.63983600   -6.69711000    1.40240900
 H                  6.54732400   -4.91099300   -1.22029700
 H                  5.97352100   -6.57760200    0.53990600
 C                  2.18261800   -3.19424300   -1.35981800
 H                  1.19379700   -3.66808300   -1.32239700
 C                 -1.43159700   -1.48693600   -1.49378900
 C                 -2.80122000   -1.82233800   -0.96290800
 H                 -3.24827000   -2.64535400   -1.53688100
 H                 -2.77741400   -2.12781900    0.08550100
 O                 -3.66987600   -0.66400700   -1.08310900
 C                  2.12409600   -1.86507200   -0.55274600
 H                  1.97531500   -2.13196900    0.50704700
 H                  3.11350900   -1.39688200   -0.61240300
 H                  2.38262200   -2.94279100   -2.40819500
 C                 -1.40345500   -1.31799100   -2.99379200
 H                 -0.41727400   -1.55941300   -3.40336600
 H                 -2.14281700   -1.98462600   -3.46101800
 H                 -1.63509200   -0.29646600   -3.31908600
 C                  1.41067100    2.52707700    1.04727200
 C                  2.29948800    4.22049600    2.26558600
 C                  1.01532200    4.55834800    1.97355600
 N                  0.48887500    3.51307700    1.22927500
 H                  3.05595000    4.75305200    2.82100600
 H                  0.44770300    5.43999000    2.22824500
 N                  2.52315600    2.97760800    1.69219900
 Cu                 1.18200700    0.82687300    0.08805000
 C                  4.93672500    2.98354900    1.07815200
 C                  6.23786200    2.16677800    1.13419700
 C                  6.60188800    1.78035800    2.57546500
 C                  5.44550400    1.03946500    3.26327100
 C                  4.14180100    1.85235800    3.21245700
 C                  3.78890200    2.22502800    1.76361400
 H                  7.50574900    1.15807800    2.58251900
 H                  6.11617800    1.25407400    0.53286600
 H                  7.05199700    2.73999900    0.67358800
 H                  5.08829700    3.94887500    1.58132400
 H                  4.66105100    3.20025800    0.03845600
 H                  5.28651800    0.07211800    2.76492400
 H                  5.69962600    0.81684200    4.30705500
 H                  3.31409800    1.28382100    3.65469900
 H                  4.25878300    2.76955700    3.80676800
 H                  6.84080600    2.69039000    3.14581800
 C                 -1.92160600    3.42800400    1.84029300
 C                 -3.34970400    3.34214200    1.27790500
 C                 -3.63542900    4.47793100    0.28409200
 C                 -2.59142200    4.50681700   -0.84187000
 C                 -1.16122800    4.59876100   -0.28609000
 C                 -0.88813800    3.45439200    0.70306700
 H                 -4.64153600    4.36331600   -0.13863800
 H                 -3.48069700    2.37654300    0.77000600
 H                 -4.07146700    3.36484000    2.10410300
 H                 -1.81975000    4.33970900    2.44606600
 H                 -1.71353600    2.57558300    2.49884900
 H                 -2.68497800    3.59298500   -1.44551600
 H                 -2.77840900    5.35154000   -1.51669600
 H                 -0.42680600    4.55971900   -1.10025500
 H                 -1.02843300    5.56268300    0.22505400
 H                 -3.62340800    5.44067100    0.81709600
 H                  3.59109000    1.30511000    1.20205700
 H                 -0.93693800    2.50347700    0.16277600
 C                 -0.92773900   -3.45447500    2.57713200
 C                 -0.19837800   -1.18875700    3.22068700
 O                 -0.20259200   -0.82692600    1.83279100
 O                 -0.84905700   -3.04388400    1.20458000
 B                 -0.48961400   -1.76215600    0.86109200
 H                  0.02226800   -3.93736600    2.84304000
 H                 -1.71611500   -4.21350100    2.63964800
 H                  0.81522800   -1.51658500    3.49015200
 H                 -0.41884600   -0.27852800    3.78953600
 C                 -1.21519900   -2.29353600    3.54234800
 C                 -1.00517000   -2.77335600    4.98616500
 H                 -1.17995300   -1.95687700    5.69750500
 H                 -1.70169500   -3.58395700    5.23335500
 H                  0.01467200   -3.14565100    5.14289100
 C                 -2.65374300   -1.77402900    3.36734800
 H                 -3.37940400   -2.57239000    3.56464100
 H                 -2.85476400   -0.95470100    4.06849600
 H                 -2.83908100   -1.39676400    2.35612800
 C                 -7.18146700    0.30504800   -0.94189300
 C                 -7.01081000   -2.13638800   -0.60537300
 O                 -5.58729100   -2.01975400   -0.70588000
 O                 -5.75559600    0.37022400   -1.03180200
 B                 -5.02022600   -0.78915800   -0.94379500
 H                 -7.59406300    0.20868000   -1.95642100
 H                 -7.52305800    1.26407800   -0.53489500
 H                 -7.41258300   -2.37645300   -1.59973800
 H                 -7.21850600   -2.98851400    0.05227200
 C                 -7.67387200   -0.85899600   -0.06559900
 C                 -9.19842900   -0.98470700   -0.19804600
 H                 -9.57338400   -1.82740600    0.39562600
 H                 -9.69747300   -0.07678000    0.16235400
 H                 -9.50174500   -1.14499900   -1.24002300
 C                 -7.29108700   -0.62958200    1.40788100
 H                 -7.75556200    0.28792500    1.78922200
 H                 -7.63356200   -1.46494800    2.03076600
 H                 -6.20853400   -0.53529700    1.54435400
 C                  0.99690100    1.81781600   -3.82583700
 C                  3.23248500    0.80577700   -3.68955700
 O                  2.72460800   -0.15188200   -2.76978700
 O                  0.54197500    0.87328700   -2.86552300
 B                  1.41715400   -0.04478800   -2.27231200
 H                  1.30349200    2.73961500   -3.30459800
 H                  0.14177400    2.07485600   -4.46473200
 H                  3.64595800    1.66278200   -3.13257600
 H                  4.06556300    0.33480100   -4.22799900
 C                  2.16899600    1.30659800   -4.67899700
 C                  2.74024700    2.46371800   -5.51037700
 H                  3.59412400    2.13007200   -6.11349800
 H                  1.98471000    2.86281900   -6.19904700
 H                  3.08192200    3.28928700   -4.87324100
 C                  1.71419900    0.16650300   -5.60623000
 H                  0.93253900    0.51220200   -6.29431300
 H                  2.55378500   -0.20173700   -6.20934800
 H                  1.31205800   -0.68047800   -5.04152000

124    
5b-TSB2   SCF Done:  E(RM06) =  -2586.90208470 
 C                 -0.70612100    0.65393500   -0.28382000
 C                 -1.89724800    1.12109100    0.19132300
 C                 -3.90127300    4.24933900   -1.07713600
 C                 -3.41012000    5.00526200   -2.15284700
 C                 -4.71183200    4.89611000   -0.13068100
 C                 -3.71713700    6.36206600   -2.28065000
 H                 -2.78195000    4.52288200   -2.89909600
 C                 -5.02196400    6.25248700   -0.25311600
 H                 -5.10520600    4.32685100    0.70930500
 C                 -4.52516300    6.99174000   -1.33016800
 H                 -3.32762400    6.92645400   -3.12466200
 H                 -5.65480300    6.73123000    0.49052700
 H                 -4.76740800    8.04689400   -1.42912600
 C                 -3.53159700    2.79071000   -0.91412800
 H                 -3.36771600    2.33704400   -1.89916000
 C                  0.09484800    0.84925500   -1.39953900
 C                  1.58878500    0.99665200   -1.32330300
 H                  1.98791800    0.50391200   -0.43264200
 H                  2.07024400    0.56974800   -2.21255300
 O                  1.94107000    2.40780900   -1.26196300
 C                 -2.26207300    2.58554700   -0.04479200
 H                 -1.42364900    3.11676700   -0.51136800
 H                 -2.44785300    3.07693700    0.92194600
 H                 -4.36370100    2.25166800   -0.44513500
 C                 -0.52660200    1.20350400   -2.73792200
 H                 -1.56954900    0.87428200   -2.79754500
 H                 -0.51243800    2.28909500   -2.92464400
 H                  0.02787000    0.73907600   -3.56704000
 C                  0.69877100   -2.94583100   -0.95059800
 C                  1.96939200   -4.76650700   -1.41759100
 C                  0.77602100   -4.93189400   -2.04582000
 N                  0.01294800   -3.81171400   -1.74913600
 H                  2.84101900   -5.40187600   -1.38883200
 H                  0.41527000   -5.73850800   -2.66496800
 N                  1.90413600   -3.55021900   -0.75294000
 Cu                 0.04749600   -1.22143600   -0.19694300
 C                  3.34679900   -3.89195000    1.24641000
 C                  4.45736000   -3.26246700    2.10291500
 C                  5.69648700   -2.92115100    1.26187300
 C                  5.33153100   -2.02286900    0.07048600
 C                  4.22177000   -2.64667100   -0.79057900
 C                  2.98755000   -2.97611600    0.06487000
 H                  6.45380000   -2.43093800    1.88697300
 H                  4.07319300   -2.34538500    2.57219900
 H                  4.72429000   -3.94532200    2.91921300
 H                  3.68649200   -4.86552500    0.86627400
 H                  2.44946200   -4.07530400    1.85035600
 H                  4.99067600   -1.04545000    0.44092200
 H                  6.21582900   -1.83281400   -0.55086200
 H                  3.93426300   -1.96480800   -1.60025200
 H                  4.59567100   -3.56803700   -1.25955600
 H                  6.14956000   -3.85196300    0.88911200
 C                 -1.35767300   -3.34542700   -3.77204100
 C                 -2.78048100   -3.05276300   -4.27471300
 C                 -3.76614900   -4.15442700   -3.85763100
 C                 -3.74201900   -4.37715600   -2.33804900
 C                 -2.32121900   -4.67487000   -1.83188700
 C                 -1.35002800   -3.55894200   -2.24926600
 H                 -4.78136000   -3.89664500   -4.18513000
 H                 -3.11634000   -2.09001600   -3.86274400
 H                 -2.76973200   -2.94073700   -5.36604300
 H                 -0.97129900   -4.24794800   -4.26632300
 H                 -0.68079800   -2.52089300   -4.02750800
 H                 -4.12325000   -3.47727100   -1.83407500
 H                 -4.41134600   -5.20110000   -2.06068500
 H                 -2.31150000   -4.77839100   -0.73980800
 H                 -1.97908300   -5.63154500   -2.25095700
 H                 -3.49882600   -5.09261500   -4.36637600
 H                  2.56962500   -2.04559400    0.46185300
 H                 -1.65495400   -2.62724000   -1.76166100
 C                  5.60994000    2.28255000   -1.55328000
 C                  4.83880100    4.61969600   -1.34447900
 O                  3.49433300    4.14339100   -1.24419200
 O                  4.24711800    1.85464700   -1.45006400
 B                  3.24734300    2.79303100   -1.32576500
 H                  5.86410800    2.38430400   -2.61778200
 H                  6.23157000    1.48114800   -1.13757900
 H                  5.04988000    4.85901200   -2.39673400
 H                  4.89325600    5.55480100   -0.77468800
 C                  5.87273500    3.60845500   -0.82175400
 C                  7.28523500    4.10398700   -1.16364000
 H                  7.49181900    5.06260100   -0.67221900
 H                  8.04324800    3.38730100   -0.82444200
 H                  7.41347800    4.24455700   -2.24400400
 C                  5.73312200    3.42574700    0.70045400
 H                  6.46486100    2.69738400    1.07089800
 H                  5.90888000    4.37504300    1.22092100
 H                  4.73700400    3.07073200    0.98517100
 C                  1.69563100    0.86888300    3.25331600
 C                 -0.59850500    0.26486300    3.90876400
 O                 -0.75270800   -0.42937200    2.66442200
 O                  1.44280800    0.24362300    1.98231700
 B                  0.22136100   -0.33694900    1.68714400
 H                  1.48432900    1.94225400    3.15223500
 H                  2.76719700    0.75827400    3.45859600
 H                 -0.96315900    1.29437000    3.78540000
 H                 -1.24538100   -0.23490000    4.63961400
 C                  0.85846000    0.27495100    4.39532400
 C                  0.97921600    1.17234800    5.63553100
 H                  0.38014100    0.77585100    6.46489900
 H                  2.02048000    1.23110100    5.97668900
 H                  0.63496400    2.19319700    5.42908400
 C                  1.32756900   -1.15176400    4.73087700
 H                  2.36900000   -1.14577600    5.07610600
 H                  0.71198100   -1.58571500    5.52878900
 H                  1.26490500   -1.81553200    3.86233500
 C                 -3.70671700   -1.92453200    1.69390900
 C                 -4.58001100    0.11308500    2.77605400
 O                 -3.69302200    0.86831500    1.94967600
 O                 -2.94214700   -1.11269300    0.80161300
 B                 -2.85495200    0.24541600    1.04366500
 H                 -3.08232400   -2.17399600    2.56287800
 H                 -3.93959000   -2.85780800    1.16757900
 H                 -4.08494800   -0.06425800    3.74147000
 H                 -5.46039700    0.73934700    2.96811800
 C                 -4.99857900   -1.22975800    2.15439600
 C                 -5.69038500   -2.08915200    3.22215000
 H                 -6.58953400   -1.59017700    3.60494600
 H                 -5.99988600   -3.05595500    2.80604300
 H                 -5.02678100   -2.28602400    4.07334600
 C                 -5.94764000   -1.00718300    0.96362400
 H                 -6.22259100   -1.96405600    0.50225100
 H                 -6.87145600   -0.51431600    1.29107400
 H                 -5.49212700   -0.38274900    0.18819400

124    
6b-IMB2   SCF Done:  E(RM06) =  -2586.97093615 
 C                  0.07280600    0.97776300   -0.66132500
 C                 -1.07878300    1.63023800   -1.08045200
 C                 -3.80063800    0.06519600   -3.43727600
 C                 -3.58328900   -1.06649900   -4.23788500
 C                 -4.77253800    0.99028500   -3.85325800
 C                 -4.30870100   -1.26933400   -5.41521400
 H                 -2.83887500   -1.79900500   -3.93212600
 C                 -5.50065300    0.79293900   -5.02803800
 H                 -4.95907700    1.87329000   -3.24521200
 C                 -5.27107100   -0.33946600   -5.81546500
 H                 -4.12326300   -2.15569000   -6.01742600
 H                 -6.25017200    1.52158900   -5.32801800
 H                 -5.83840300   -0.49584000   -6.72952300
 C                 -2.99157300    0.30896900   -2.18164300
 H                 -2.57248700   -0.63936300   -1.82099100
 C                  0.79391000   -0.18248500   -1.26580400
 C                  2.29843800   -0.16348100   -1.05256200
 H                  2.58236500    0.07089800   -0.02285900
 H                  2.73360600   -1.14244600   -1.29311200
 O                  2.94739600    0.80872000   -1.93366700
 C                 -1.83911200    1.33314800   -2.37567200
 H                 -1.19039200    0.98044900   -3.17732400
 H                 -2.29054900    2.26346300   -2.73773700
 H                 -3.65224300    0.68326600   -1.38770200
 C                  0.52543900   -0.64193200   -2.71137000
 H                 -0.50784500   -0.94998200   -2.89308900
 H                  0.78405900    0.11965700   -3.46349400
 H                  1.15458500   -1.51706700   -2.93176100
 C                 -0.69417400   -3.11163300    1.00250400
 C                 -0.91476200   -5.17098900    1.92761700
 C                 -1.97587200   -4.42502800    2.33387700
 N                 -1.82469500   -3.17210800    1.75910000
 H                 -0.65410600   -6.19503500    2.14534900
 H                 -2.80909500   -4.67892500    2.97075900
 N                 -0.14430600   -4.35442900    1.11445800
 Cu                 0.04099300   -1.61626600   -0.03273600
 C                  2.21210700   -5.06287600    1.49026100
 C                  3.52394100   -5.45198000    0.78966800
 C                  3.32017600   -6.62627300   -0.17896900
 C                  2.21009200   -6.32352000   -1.19655900
 C                  0.89447800   -5.93624900   -0.50229700
 C                  1.11313600   -4.75779600    0.45939600
 H                  4.25844700   -6.85302400   -0.70094400
 H                  3.90726900   -4.58397000    0.23347100
 H                  4.28233000   -5.70237200    1.54180400
 H                  1.88492700   -5.88810800    2.13817800
 H                  2.36149000   -4.18663300    2.13335900
 H                  2.53012000   -5.49757500   -1.84840200
 H                  2.04046600   -7.18972800   -1.84793600
 H                  0.13117900   -5.66631200   -1.24279600
 H                  0.51005200   -6.79954000    0.05886700
 H                  3.05192400   -7.52641000    0.39392200
 C                 -4.15877600   -2.38149400    1.41930000
 C                 -5.11249200   -1.19038700    1.60322600
 C                 -5.15553700   -0.71727300    3.06377000
 C                 -3.74782600   -0.39586500    3.58790800
 C                 -2.79324300   -1.58754000    3.41243600
 C                 -2.75430300   -2.04227500    1.94452500
 H                 -5.80274600    0.16441100    3.15454700
 H                 -4.77894300   -0.36133500    0.96296700
 H                 -6.11687500   -1.46771900    1.25983500
 H                 -4.55152800   -3.25118700    1.96443300
 H                 -4.09439200   -2.66522200    0.36147800
 H                 -3.34492100    0.46930300    3.04265100
 H                 -3.78887200   -0.11024900    4.64651300
 H                 -1.77975000   -1.32254100    3.73773400
 H                 -3.12923400   -2.42260400    4.04317100
 H                 -5.60515700   -1.50390600    3.68800500
 H                  1.41105300   -3.87790900   -0.12227200
 H                 -2.33454600   -1.23426800    1.33662200
 C                  6.39050200    0.92850000   -0.63472800
 C                  6.17723500    2.33847300   -2.65124600
 O                  4.78895500    2.00702900   -2.70852900
 O                  4.99951600    0.61249400   -0.74436400
 B                  4.25792600    1.13321300   -1.78498800
 H                  6.96766300    0.14641400   -1.14842000
 H                  6.64877200    0.88548500    0.43011100
 H                  6.73523300    1.63620100   -3.28792300
 H                  6.28951000    3.33899700   -3.08585800
 C                  6.74114100    2.30568100   -1.22115900
 C                  8.26816700    2.45928400   -1.27127200
 H                  8.54875900    3.42300000   -1.71363600
 H                  8.69901400    2.41939700   -0.26318900
 H                  8.73406200    1.66599500   -1.86883000
 C                  6.12649700    3.43429600   -0.37440500
 H                  6.49637000    3.39139900    0.65759100
 H                  6.39375900    4.41471900   -0.78731500
 H                  5.03343300    3.37730100   -0.34284300
 C                  1.86561700    0.87666800    2.77612500
 C                  2.33560800    3.06726900    1.72861700
 O                  1.46568600    2.68195700    0.65804200
 O                  0.90456400    0.62201600    1.74422200
 B                  0.80848700    1.47891200    0.66395800
 H                  2.82629000    0.43685600    2.47073300
 H                  1.52572800    0.34418800    3.67186400
 H                  3.36453100    2.84326300    1.41601900
 H                  2.25334600    4.15552000    1.83669500
 C                  2.04003500    2.37320500    3.07051300
 C                  3.23726000    2.57580100    4.01133500
 H                  3.39813900    3.64204800    4.21459000
 H                  3.06620800    2.07774100    4.97374900
 H                  4.16260200    2.17204000    3.58206000
 C                  0.76107800    2.92987800    3.71655200
 H                  0.58803000    2.45987000    4.69318900
 H                  0.84090100    4.01274300    3.87422200
 H                 -0.10983500    2.73649800    3.08739700
 C                 -2.08144100    4.00679300    1.82594600
 C                 -3.14215200    4.78348200   -0.25203400
 O                 -2.54102300    3.67373400   -0.91367500
 O                 -1.56436600    2.87038900    1.12529300
 B                 -1.72991300    2.76736800   -0.24766000
 H                 -1.32920300    4.80821800    1.80583800
 H                 -2.21967000    3.70718100    2.87101500
 H                 -2.48322800    5.65685100   -0.36554500
 H                 -4.07947000    5.00949400   -0.77620900
 C                 -3.40361100    4.52108300    1.23778500
 C                 -3.78990700    5.83588500    1.93044000
 H                 -4.70951500    6.24990200    1.49833600
 H                 -3.96922600    5.67705600    3.00112500
 H                 -3.00113800    6.59160000    1.82932600
 C                 -4.52493000    3.48328500    1.41878100
 H                 -4.68536200    3.26522000    2.48204900
 H                 -5.46945800    3.85957700    1.00679000
 H                 -4.29446100    2.53969100    0.91376200

124    
6-TSB2   SCF Done:  E(RM06) =  - -2586.96443455
 C                  0.67230400   -0.55583700   -1.28133800
 C                  1.80715700    0.34272500   -1.12231100
 C                  5.35628100   -1.32389500   -1.43036500
 C                  5.57906900   -2.70866800   -1.37877000
 C                  6.39906800   -0.47481000   -1.02173200
 C                  6.79712500   -3.23055500   -0.93392800
 H                  4.79037700   -3.38514500   -1.70232900
 C                  7.61764200   -0.98979000   -0.57565400
 H                  6.25101300    0.60250700   -1.06036100
 C                  7.82213400   -2.37233100   -0.52890300
 H                  6.94646000   -4.30758400   -0.90883100
 H                  8.41092400   -0.31181400   -0.26920800
 H                  8.77163300   -2.77496800   -0.18510400
 C                  4.02502900   -0.75432200   -1.86836300
 H                  3.47583100   -1.49905000   -2.45644800
 C                 -0.52637100   -0.31119800   -1.98818300
 C                 -1.60217700   -1.36076000   -2.00512100
 H                 -1.63482600   -1.88546400   -2.97541500
 H                 -1.44482200   -2.11295800   -1.22757900
 O                 -2.91161700   -0.76833800   -1.81181400
 C                  3.12826700   -0.29656700   -0.68145900
 H                  2.96038200   -1.17073100   -0.03328400
 H                  3.71678100    0.40867200   -0.08265800
 H                  4.18923800    0.11618500   -2.51435500
 C                 -0.65117800    0.70641900   -3.10400200
 H                  0.33710700    0.94968900   -3.51685800
 H                 -1.26723100    0.28672000   -3.91375400
 H                 -1.10573700    1.66140100   -2.81873100
 C                 -0.85591800    1.57592800    1.78405500
 C                 -1.02142300    2.32046800    3.92137400
 C                 -2.07975200    2.82153900    3.23198400
 N                 -1.96562000    2.35468500    1.93091000
 H                 -0.74030600    2.43638400    4.95660700
 H                 -2.88926000    3.45704300    3.55594300
 N                 -0.28564800    1.56300600    3.02332600
 Cu                -0.14938600    0.69884500    0.18653700
 C                  2.06897700    1.79786100    3.79158400
 C                  3.36069400    1.02645300    4.10697900
 C                  3.12241500   -0.07294200    5.15283500
 C                  1.99608300   -1.02184800    4.71691100
 C                  0.70031900   -0.25681200    4.40322200
 C                  0.95343900    0.83620700    3.35227800
 H                  4.04744700   -0.63815200    5.32379400
 H                  3.74307700    0.57152800    3.18190000
 H                  4.13112800    1.72581500    4.45492900
 H                  1.74488600    2.34986000    4.68508400
 H                  2.24430900    2.53680400    2.99984600
 H                  2.31364700   -1.57374500    3.82038300
 H                  1.80253100   -1.77045500    5.49539900
 H                 -0.07459200   -0.94155800    4.03684800
 H                  0.31597300    0.20404100    5.32409500
 H                  2.85403500    0.39146000    6.11352200
 C                 -4.34132400    2.21109100    1.20589100
 C                 -5.32106200    2.51862900    0.06146100
 C                 -5.27716400    3.99985600   -0.34226100
 C                 -3.84777400    4.44259000   -0.68796700
 C                 -2.87198300    4.14776400    0.46228400
 C                 -2.91545700    2.65928200    0.84456600
 H                 -5.94432900    4.17813200   -1.19531800
 H                 -5.07137000    1.88974000   -0.80321900
 H                 -6.33702000    2.23790200    0.36773400
 H                 -4.66877400    2.73370300    2.11549600
 H                 -4.33931200    1.13746800    1.43060100
 H                 -3.51111600    3.91150400   -1.59005200
 H                 -3.82462700    5.51363200   -0.92546700
 H                 -1.84815400    4.42217500    0.18035400
 H                 -3.14148600    4.75606100    1.33752800
 H                 -5.65536800    4.61528900    0.48793400
 H                  1.24925300    0.36016000    2.41176300
 H                 -2.56381700    2.06493500   -0.00432200
 C                  1.59929100   -4.32097700   -1.04271900
 C                  0.98111300   -3.55102200    1.22455600
 O                  0.65954700   -2.26935400    0.66032900
 O                  1.26232300   -3.01540800   -1.53505000
 B                  0.86773300   -2.02066600   -0.67496800
 H                  2.67973300   -4.34124200   -0.84656100
 H                  1.39381000   -5.03037400   -1.85232500
 H                  2.01476300   -3.50784000    1.59319400
 H                  0.32295000   -3.69381200    2.08861700
 C                  0.82863300   -4.71179800    0.22855000
 C                  1.46484300   -5.97390100    0.83252800
 H                  0.94544000   -6.27054900    1.75208700
 H                  1.40292000   -6.81480500    0.13088500
 H                  2.52214600   -5.81602700    1.07779800
 C                 -0.65321200   -4.98401900   -0.08630600
 H                 -0.74799400   -5.82906100   -0.77932100
 H                 -1.20091300   -5.23755000    0.82978200
 H                 -1.15276700   -4.12563400   -0.54509500
 C                 -6.38944400   -1.67628800   -1.19677400
 C                 -5.01943300   -3.73188800   -1.22287700
 O                 -3.86371700   -2.92088000   -1.46436600
 O                 -5.20439500   -0.90936400   -1.42799200
 B                 -3.99826600   -1.55577900   -1.57399600
 H                 -6.86166000   -1.89465300   -2.16531600
 H                 -7.07821100   -1.04147100   -0.62733200
 H                 -5.41346500   -4.07287900   -2.19042200
 H                 -4.68207300   -4.61602900   -0.66995800
 C                 -6.11442900   -2.98755100   -0.44204500
 C                 -7.39149200   -3.83998200   -0.42455200
 H                 -7.21530100   -4.79676400    0.08210600
 H                 -8.19752400   -3.32417400    0.11152700
 H                 -7.74626600   -4.05628200   -1.43975200
 C                 -5.65406500   -2.69988400    0.99873400
 H                 -6.42935700   -2.15386500    1.54995000
 H                 -5.45516600   -3.63593500    1.53474100
 H                 -4.73871200   -2.09900300    1.02920600
 C                  0.90620900    4.08607200   -1.62613500
 C                  3.34283800    3.84242600   -1.43508700
 O                  3.17650500    2.43011600   -1.39088400
 O                  0.78538300    2.66898700   -1.56795900
 B                  1.90483200    1.84866000   -1.39707700
 H                  0.80828800    4.49544000   -0.60819200
 H                  0.06090300    4.46336000   -2.21592600
 H                  3.36075300    4.23678400   -0.40655300
 H                  4.32695300    4.04239700   -1.87886300
 C                  2.23855000    4.55089000   -2.23451400
 C                  2.37535100    6.07062900   -2.06705700
 H                  3.33491900    6.42362700   -2.46521000
 H                  1.57878600    6.59791600   -2.60688500
 H                  2.31990500    6.36736000   -1.01212700
 C                  2.31993500    4.17581100   -3.72450900
 H                  1.51351900    4.65817300   -4.29090600
 H                  3.27506200    4.50300400   -4.15420200
 H                  2.23738900    3.09525500   -3.87968900
 
 
124    
7-IMB2   SCF Done:  E(RM06) =-2586.96848103 
 C                  1.09537200   -0.61041700   -0.85164800
 C                  2.26093700    0.14512100   -0.95367100
 C                  5.76775300   -1.63720700   -0.96441600
 C                  5.97107600   -3.00183800   -0.70790600
 C                  6.82356400   -0.75177800   -0.68850000
 C                  7.18306500   -3.46912000   -0.19126000
 H                  5.17212300   -3.70747500   -0.92693100
 C                  8.03616600   -1.21204300   -0.17198000
 H                  6.69165600    0.30968200   -0.88801800
 C                  8.22119900   -2.57502800    0.08023700
 H                  7.31695300   -4.53237700   -0.00569000
 H                  8.83993700   -0.50747200    0.02889300
 H                  9.16599400   -2.93561000    0.47923400
 C                  4.44533200   -1.12334700   -1.49155400
 H                  3.87368400   -1.94765200   -1.93253600
 C                 -0.23151800   -0.33134700   -1.44473600
 C                 -1.13051600   -1.56332400   -1.47905500
 H                 -0.87269300   -2.24779000   -2.30759500
 H                 -1.05697000   -2.13482300   -0.54852600
 O                 -2.51429300   -1.18301900   -1.66576400
 C                  3.56766400   -0.44600000   -0.40303200
 H                  3.37600600   -1.18838500    0.38586000
 H                  4.17656900    0.33486500    0.07160400
 H                  4.62316700   -0.38678000   -2.28323800
 C                 -0.25637200    0.33735100   -2.82736200
 H                  0.39127400   -0.20598900   -3.54360200
 H                 -1.27578800    0.32149400   -3.23186500
 H                  0.07784900    1.37410000   -2.81440900
 C                 -1.62937100    2.06378100    1.41631300
 C                 -1.83314600    3.32563400    3.28993200
 C                 -3.00490400    3.41875900    2.60673400
 N                 -2.86263400    2.64163700    1.46747900
 H                 -1.52882400    3.77297400    4.22352900
 H                 -3.90877900    3.96177200    2.83560400
 N                 -1.00557200    2.49570200    2.54821500
 Cu                -0.92584900    0.89531800    0.00740600
 C                  1.29083400    3.34493600    2.99912000
 C                  2.72534200    2.92563600    3.35785400
 C                  2.76713300    2.11278500    4.66039200
 C                  1.82884300    0.89858200    4.59000100
 C                  0.39206200    1.31135300    4.23238200
 C                  0.36906800    2.11706400    2.92373300
 H                  3.79368300    1.78481000    4.86765300
 H                  3.13873700    2.32023600    2.53831600
 H                  3.35952100    3.81704900    3.44198300
 H                  0.91197200    4.04133700    3.76042500
 H                  1.27111000    3.87414700    2.03845900
 H                  2.19960400    0.19730300    3.82895300
 H                  1.82995700    0.35761800    5.54461500
 H                 -0.24871600    0.42731400    4.12583800
 H                 -0.02883100    1.92118300    5.04427900
 H                  2.46588100    2.75684300    5.50014200
 C                 -5.17842600    1.84230200    1.02244100
 C                 -6.22266100    1.60996900   -0.08134700
 C                 -6.52421200    2.90197000   -0.85574200
 C                 -5.23913600    3.52819500   -1.41853000
 C                 -4.19178700    3.76197400   -0.31786200
 C                 -3.89702000    2.45404300    0.43390000
 H                 -7.23134900    2.69779500   -1.66987800
 H                 -5.84462000    0.84540500   -0.77454700
 H                 -7.14229500    1.20808500    0.36275400
 H                 -5.59132700    2.52043600    1.78275500
 H                 -4.93475100    0.89900200    1.52704600
 H                 -4.81464100    2.85958100   -2.18120400
 H                 -5.46333400    4.47725800   -1.92141300
 H                 -3.26138500    4.15360300   -0.74779100
 H                 -4.56366100    4.51486400    0.39152400
 H                 -7.01514400    3.62239900   -0.18441700
 H                  0.71119600    1.47148100    2.10853300
 H                 -3.45664500    1.73827200   -0.26794200
 C                  1.97707600   -4.29244000    0.04621000
 C                  1.21675600   -3.15687800    2.10895800
 O                  0.95457600   -1.98634900    1.31923900
 O                  1.66402200   -3.09721100   -0.68289200
 B                  1.24130300   -1.96657600   -0.02563200
 H                  3.04313800   -4.26221900    0.30948000
 H                  1.82689500   -5.13400000   -0.63966400
 H                  2.21896000   -3.04933500    2.54555600
 H                  0.49340300   -3.15561500    2.93222800
 C                  1.12987300   -4.47182800    1.31625100
 C                  1.72930800   -5.60450100    2.16486000
 H                  1.15666000   -5.74411200    3.09018500
 H                  1.70946600   -6.55409900    1.61608600
 H                  2.77017400   -5.39567600    2.44076600
 C                 -0.32711600   -4.81459600    0.95759600
 H                 -0.37358200   -5.77681600    0.43240700
 H                 -0.93903300   -4.89775300    1.86443400
 H                 -0.79020900   -4.06557100    0.30878300
 C                 -5.89606300   -2.54748700   -1.63378400
 C                 -4.30143300   -4.35231800   -1.08980600
 O                 -3.23570200   -3.40316300   -1.20775900
 O                 -4.79905300   -1.63345500   -1.72865600
 B                 -3.51544700   -2.09698900   -1.53825300
 H                 -6.10885100   -2.94648700   -2.63591000
 H                 -6.77056700   -1.96895400   -1.31461600
 H                 -4.42814800   -4.85581600   -2.05832800
 H                 -3.98186300   -5.10601100   -0.36108800
 C                 -5.62638600   -3.70431600   -0.65783500
 C                 -6.75633300   -4.73784500   -0.77185000
 H                 -6.57622400   -5.58829300   -0.10295400
 H                 -7.72012600   -4.29464500   -0.49290700
 H                 -6.84686600   -5.12576800   -1.79393400
 C                 -5.53194600   -3.18632600    0.78898300
 H                 -6.47407500   -2.71371700    1.09235600
 H                 -5.33078800   -4.01253300    1.48178000
 H                 -4.73380700   -2.44656400    0.91341900
 C                  1.58708000    3.87263600   -1.87590500
 C                  3.98539200    3.38468100   -2.11719100
 O                  3.71960400    2.02316000   -1.78470300
 O                  1.39288600    2.51171200   -1.48418200
 B                  2.43620900    1.60262700   -1.46016000
 H                  1.71458600    4.47999400   -0.96835200
 H                  0.66340200    4.20336600   -2.36723500
 H                  4.24925300    3.93086500   -1.19914600
 H                  4.86645400    3.39358600   -2.77082800
 C                  2.79488900    4.06929200   -2.80476700
 C                  3.08142300    5.57003500   -2.95611600
 H                  3.95295900    5.73755400   -3.60096100
 H                  2.22794700    6.08761000   -3.41149100
 H                  3.28325700    6.04255400   -1.98674600
 C                  2.53277100    3.44281900   -4.18612100
 H                  1.66621400    3.91371300   -4.66646700
 H                  3.39968300    3.58247100   -4.84380500
 H                  2.33518500    2.36783300   -4.12166200
 
124    
7-TSB2   SCF Done:  E(RM06) = -2586.94669220
 C                  1.31228000   -0.38455100   -1.10831400
 C                  2.29430500    0.61761200   -0.88510700
 C                  6.04384900   -0.53548300   -1.21112200
 C                  6.41519500   -1.88944200   -1.20861100
 C                  6.98410700    0.40421100   -0.75530100
 C                  7.67830700   -2.29355800   -0.76765000
 H                  5.70620800   -2.63364800   -1.56647900
 C                  8.24742100    0.00690700   -0.31269900
 H                  6.71920600    1.45970400   -0.75311800
 C                  8.60070600   -1.34599900   -0.31663100
 H                  7.94333800   -3.34837300   -0.78135100
 H                  8.95912400    0.75408800    0.03111400
 H                  9.58524900   -1.65696900    0.02391000
 C                  4.66102600   -0.10050100   -1.64133300
 H                  4.22128900   -0.85647100   -2.30313500
 C                  0.13355400   -0.28813800   -1.89385000
 C                 -0.71101800   -1.47690000   -2.09863100
 H                 -1.12587300   -1.54980500   -3.10795600
 H                 -0.23497100   -2.42266700   -1.83679100
 O                 -1.96154600   -1.42697200   -1.19223700
 C                  3.68622500    0.14067200   -0.45069100
 H                  3.63707200   -0.79771300    0.12504500
 H                  4.16602000    0.86930600    0.21545100
 H                  4.72433600    0.83361700   -2.21177300
 C                 -0.10304000    0.86771000   -2.84733500
 H                  0.85780800    1.21245500   -3.26849900
 H                 -0.74705700    0.55570100   -3.68351900
 H                 -0.55370600    1.76112100   -2.39933200
 C                 -2.09503300    1.45556400    1.41411500
 C                 -2.04862300    2.74699000    3.27399900
 C                 -3.03747200    3.22379000    2.47295400
 N                 -3.05208200    2.42340600    1.34073900
 H                 -1.70692700    3.08210900    4.24093700
 H                 -3.71782100    4.04930600    2.61398300
 N                 -1.48418800    1.66684900    2.61223000
 Cu                -1.68945600    0.13212000    0.05656900
 C                  0.91614300    1.69459600    3.26497300
 C                  2.07368100    0.83324200    3.79391400
 C                  1.71146300    0.15058100    5.12112600
 C                  0.42242900   -0.67431100    4.98912200
 C                 -0.74235700    0.17453200    4.45478100
 C                 -0.36499400    0.85599500    3.12876100
 H                  2.53689900   -0.49142900    5.45451000
 H                  2.31772300    0.06979300    3.04250900
 H                  2.96935100    1.45523100    3.91444000
 H                  0.73360800    2.53159300    3.95405900
 H                  1.17161500    2.12070300    2.28791800
 H                  0.59976100   -1.51589300    4.30424900
 H                  0.14436700   -1.11046700    5.95689100
 H                 -1.63655400   -0.44421600    4.30658600
 H                 -1.00096900    0.94291000    5.19685700
 H                  1.57384200    0.91649400    5.89914500
 C                 -5.43635200    2.35219400    0.62987100
 C                 -6.38298000    2.48848000   -0.57372700
 C                 -6.20961100    3.84121300   -1.28030200
 C                 -4.74702600    4.07436100   -1.68726300
 C                 -3.79707600    3.94350800   -0.48583400
 C                 -3.97711100    2.58174300    0.20395100
 H                 -6.86000800    3.89222000   -2.16274500
 H                 -6.17759400    1.67695900   -1.28718700
 H                 -7.42064500    2.35933800   -0.24175200
 H                 -5.71149200    3.08978500    1.39682000
 H                 -5.53134500    1.35921600    1.08666800
 H                 -4.46139100    3.33981000   -2.45433000
 H                 -4.62902700    5.06532900   -2.14281800
 H                 -2.75327500    4.05588200   -0.80357700
 H                 -4.00562300    4.74753800    0.23375000
 H                 -6.53106600    4.64740000   -0.60425900
 H                 -0.19727000    0.08887400    2.36611800
 H                 -3.68589100    1.79185100   -0.49733000
 C                  2.51936600   -4.05701700   -0.52660400
 C                  1.75971300   -3.12095600    1.62628800
 O                  1.36575800   -1.92914000    0.93282900
 O                  2.13704300   -2.82458600   -1.15212300
 B                  1.62045100   -1.78325900   -0.41529800
 H                  3.58817500   -3.99721500   -0.27983200
 H                  2.39429000   -4.84889700   -1.27438600
 H                  2.77699500   -2.97411500    2.01433100
 H                  1.08756000   -3.23022800    2.48512200
 C                  1.70955200   -4.37468300    0.74034000
 C                  2.37097300   -5.54765400    1.47946700
 H                  1.83206600   -5.77866900    2.40666200
 H                  2.36657600   -6.45248100    0.85910000
 H                  3.41232600   -5.32370100    1.74135600
 C                  0.25264400   -4.73225200    0.39517600
 H                  0.21255800   -5.59261900   -0.28391400
 H                 -0.30127900   -4.99469600    1.30515500
 H                 -0.27332100   -3.90137200   -0.08515800
 C                 -5.18064700   -3.04320700   -0.53595400
 C                 -4.03317900   -4.23513300   -2.37581900
 O                 -2.93174900   -3.32422000   -2.23639400
 O                 -4.04867700   -2.16609600   -0.43311900
 B                 -2.99939200   -2.32799000   -1.30128900
 H                 -5.92132200   -2.57570200   -1.19911500
 H                 -5.62246700   -3.11321100    0.46394700
 H                 -4.70399900   -3.84690700   -3.15402600
 H                 -3.61832800   -5.18398000   -2.73287600
 C                 -4.80606200   -4.43819700   -1.06255800
 C                 -6.09097100   -5.22856700   -1.35106700
 H                 -5.85554000   -6.22104700   -1.75397800
 H                 -6.67352700   -5.37244300   -0.43305000
 H                 -6.72854200   -4.71128300   -2.07840600
 C                 -3.94413500   -5.19398700   -0.03489500
 H                 -4.49333000   -5.32741000    0.90497800
 H                 -3.67574600   -6.18762000   -0.41336500
 H                 -3.01357400   -4.66470200    0.19640800
 C                  0.86117200    4.23255300   -0.87936200
 C                  3.31459500    4.30957400   -0.85441400
 O                  3.34768200    2.89551400   -0.97497400
 O                  0.94236400    2.81330400   -0.90621100
 B                  2.16444000    2.13930400   -0.96120100
 H                  0.75848700    4.56174500    0.16679500
 H                 -0.06077600    4.52241200   -1.40230200
 H                  3.34064400    4.58924200    0.21167100
 H                  4.23135000    4.70174600   -1.31539900
 C                  2.07420700    4.93168600   -1.51332700
 C                  2.02000600    6.43406800   -1.20350300
 H                  2.88638700    6.95394000   -1.63154700
 H                  1.11718300    6.89073500   -1.62872000
 H                  2.01486700    6.62393300   -0.12276100
 C                  2.10058800    4.71025500   -3.03579800
 H                  1.20690300    5.13974700   -3.50597700
 H                  2.97949800    5.19202600   -3.48275200
 H                  2.13628900    3.64709900   -3.29428800

91    
3b-TSB2   SCF Done:  E(RM06) =  -2031.79285260
 C                  1.47287000   -0.68858200   -1.68296800
 C                  2.04195800   -0.77532200   -0.50319600
 C                  5.82496000   -0.06194000   -1.26320800
 C                  6.34927900    1.21417300   -1.00745800
 C                  6.69648300   -1.16061000   -1.20157400
 C                  7.70072200    1.38938700   -0.69891000
 H                  5.69108600    2.07956500   -1.05494600
 C                  8.04790900   -0.99145600   -0.89302900
 H                  6.31001500   -2.15816100   -1.40074000
 C                  8.55574900    0.28594800   -0.63998500
 H                  8.08613200    2.38828000   -0.50872300
 H                  8.70518100   -1.85680600   -0.85403300
 H                  9.60815000    0.42008100   -0.40302200
 C                  4.35322200   -0.25597100   -1.55790500
 H                  4.22288900   -1.07301800   -2.27845100
 O                 -0.38270800   -2.00954000    0.13129000
 C                  0.78603800   -1.01695300   -2.76091600
 C                  0.57305400   -2.52194600   -2.94324700
 H                 -0.32702900   -2.70526600   -3.54305700
 H                  1.41662200   -3.03646300   -3.41229100
 O                  0.42976900   -3.15948400   -1.64878800
 C                 -0.66338400   -2.68096200   -0.96622000
 O                 -1.79967200   -2.88579100   -1.36860500
 C                  0.10827800   -0.06934300   -3.72102200
 H                  0.30379800    0.97404800   -3.45258900
 H                  0.46544400   -0.21989900   -4.75005100
 H                 -0.97997200   -0.22509700   -3.73769900
 C                  3.53682900   -0.57416200   -0.29128200
 H                  3.93551400   -1.47587700    0.19067100
 H                  3.68296400    0.23370000    0.44203200
 H                  3.94529600    0.64764100   -2.02844700
 C                  0.16646100   -0.61402700    2.89722000
 C                  1.43249100   -2.72458500    2.72849600
 O                  1.86148500   -2.34481600    1.42854900
 O                  0.60628600   -0.26646400    1.58033400
 B                  1.19748700   -1.29189400    0.77769200
 H                 -0.80591600   -1.12883500    2.83771800
 H                  0.00959600    0.32490400    3.44259200
 H                  0.51702600   -3.33313100    2.65591700
 H                  2.21672300   -3.36150800    3.15833500
 C                  1.16926600   -1.51206600    3.64082900
 C                  0.54282600   -1.98735900    4.95911000
 H                  1.23181700   -2.64375000    5.50544100
 H                  0.30795900   -1.13717300    5.61225600
 H                 -0.38614600   -2.54557400    4.78686500
 C                  2.47347000   -0.74705700    3.92305800
 H                  2.28063300    0.12898100    4.55571200
 H                  3.19458100   -1.38671000    4.44746300
 H                  2.94427800   -0.39793700    2.99941100
 C                 -2.70242600    1.12914800   -0.01739700
 C                 -3.44985200    3.25597800   -0.19392100
 C                 -4.51910400    2.43134100   -0.35859800
 N                 -4.04251000    1.13413500   -0.25053900
 H                 -3.38588700    4.33278000   -0.20957600
 H                 -5.55760600    2.65807800   -0.54325300
 N                 -2.34706800    2.44258400    0.01350500
 Cu                -1.54581000   -0.38788100    0.20647600
 C                 -0.44044100    3.67961600   -1.00401400
 C                  1.01362300    4.12735500   -0.78288700
 C                  1.16180500    4.95287100    0.50391900
 C                  0.61796400    4.19068300    1.72162100
 C                 -0.83833000    3.74600400    1.50784900
 C                 -0.96360000    2.91418200    0.22202600
 H                  2.21490600    5.21685800    0.66384300
 H                  1.65733700    3.23803500   -0.72204600
 H                  1.35617400    4.70492300   -1.65052000
 H                 -1.07297500    4.56019600   -1.18395600
 H                 -0.51608300    3.04024800   -1.89226300
 H                  1.24145400    3.30335200    1.90267000
 H                  0.68410400    4.81161700    2.62362100
 H                 -1.18995700    3.15257700    2.36110200
 H                 -1.48647800    4.63079700    1.43893800
 H                  0.61240000    5.89962000    0.39307200
 C                 -5.82136000   -0.23621300    0.82459900
 C                 -6.63303700   -1.53645500    0.70823800
 C                 -7.37472500   -1.62203200   -0.63397900
 C                 -6.40893000   -1.45718500   -1.81693000
 C                 -5.59725200   -0.15599300   -1.70820400
 C                 -4.85711200   -0.09133100   -0.36318000
 H                 -7.90549700   -2.57933800   -0.71128900
 H                 -5.95220400   -2.39508300    0.80199800
 H                 -7.34107600   -1.60391300    1.54340900
 H                 -6.50385700    0.62491800    0.84560200
 H                 -5.25024300   -0.22011200    1.76142000
 H                 -5.71790400   -2.31187000   -1.84504100
 H                 -6.95992100   -1.46715400   -2.76552600
 H                 -4.87234100   -0.08270300   -2.52843600
 H                 -6.27567200    0.70393200   -1.79551700
 H                 -8.13957500   -0.83239600   -0.67682100
 H                 -0.37437400    1.99990200    0.34365900
 H                 -4.12878800   -0.90834400   -0.32633700

91    
4b-IMB2   SCF Done:  E(RM06) =  -2031.80637802
 C                  0.36390900   -1.46865700   -1.40037800
 C                  0.99577500   -1.57418300   -0.22263200
 C                  4.69986100   -0.59037000   -1.07817200
 C                  5.21395000    0.62108200   -0.59176500
 C                  5.59680400   -1.64415100   -1.31197400
 C                  6.58011200    0.77744600   -0.34554800
 H                  4.53573900    1.45255400   -0.40843800
 C                  6.96375000   -1.49358800   -1.06772800
 H                  5.21865100   -2.59047300   -1.69343900
 C                  7.46098300   -0.28091200   -0.58286700
 H                  6.95668400    1.72704200    0.02699500
 H                  7.64073500   -2.32247200   -1.25969300
 H                  8.52490700   -0.16076800   -0.39520800
 C                  3.21506200   -0.76995500   -1.31409300
 H                  3.05710200   -1.48267000   -2.13219300
 O                 -0.15537200   -3.74639700    0.69776600
 C                 -0.17295900   -1.98424700   -2.49786500
 C                  0.02172000   -3.49306600   -2.67804900
 H                 -0.91361600   -3.94337800   -3.03342900
 H                  0.81406900   -3.73173500   -3.39639900
 O                  0.42219500   -4.08599600   -1.43950800
 C                 -0.58184500   -4.11813700   -0.48331400
 O                 -1.69826800   -4.52316800   -0.74973500
 C                 -1.00319300   -1.27607900   -3.53463800
 H                 -1.05245000   -0.19997400   -3.34419500
 H                 -0.58378700   -1.42321300   -4.53997500
 H                 -2.02815800   -1.67262700   -3.56040500
 C                  2.47653000   -1.27456600   -0.06111500
 H                  2.94172400   -2.20827700    0.28640900
 H                  2.61533300   -0.56991700    0.76942200
 H                  2.77162900    0.18202000   -1.63495900
 C                 -1.85289700   -1.80657800    2.32939200
 C                  0.24166500   -2.58645900    3.41770500
 O                  0.95745700   -2.26255100    2.23852900
 O                 -1.09363500   -1.52577800    1.15760900
 B                  0.18008100   -2.26103900    1.03599200
 H                 -2.27262100   -2.82078700    2.25144700
 H                 -2.69153700   -1.09877100    2.36031100
 H                 -0.06888500   -3.64434800    3.39822100
 H                  0.92658300   -2.46383400    4.26844500
 C                 -1.00712100   -1.69712200    3.61565900
 C                 -1.82504600   -2.21622900    4.80600800
 H                 -1.24087100   -2.17140800    5.73423100
 H                 -2.73087700   -1.61445300    4.95639600
 H                 -2.13663400   -3.25778100    4.65677900
 C                 -0.58600500   -0.23899100    3.86026600
 H                 -1.46395600    0.41070200    3.97463800
 H                  0.01390300   -0.15366500    4.77572100
 H                  0.01409700    0.14269500    3.02842800
 C                 -1.39832600    1.91886900   -0.28004200
 C                 -1.77530200    4.14447200   -0.08175700
 C                 -2.96627000    3.55250800   -0.36116800
 N                 -2.71712700    2.19398600   -0.47957900
 H                 -1.52973100    5.18164100    0.08545900
 H                 -3.94959800    3.97864600   -0.48472400
 N                 -0.82881600    3.13227100   -0.03855300
 Cu                -0.52244300    0.14974900   -0.27287000
 C                  1.24553900    4.26781200   -0.80779500
 C                  2.74388000    4.46076300   -0.52478600
 C                  2.99178600    4.95875100    0.90681700
 C                  2.33974100    4.03035100    1.94205100
 C                  0.83920800    3.84282300    1.66707600
 C                  0.60609300    3.33580900    0.23443200
 H                  4.06954700    5.03855400    1.09680400
 H                  3.26588400    3.50397700   -0.67286800
 H                  3.16669500    5.16283700   -1.25388700
 H                  0.74214900    5.24390900   -0.77871700
 H                  1.09042600    3.85453600   -1.81232200
 H                  2.83745800    3.04981300    1.91698600
 H                  2.48038800    4.42651700    2.95517000
 H                  0.39940800    3.13593600    2.38125100
 H                  0.32026500    4.80232700    1.80037600
 H                  2.57645600    5.97159200    1.01582900
 C                 -4.80956500    1.10490200    0.31422300
 C                 -5.85259700    0.02281300   -0.00834200
 C                 -6.48516900    0.24205200   -1.39049100
 C                 -5.41350900    0.33288500   -2.48679100
 C                 -4.36917800    1.41571700   -2.17016500
 C                 -3.74016200    1.17643000   -0.78785600
 H                 -7.18743900   -0.57005600   -1.61685600
 H                 -5.36852500   -0.96409400    0.01822200
 H                 -6.62525000    0.01476000    0.77025700
 H                 -5.30883700    2.08027700    0.39932700
 H                 -4.32732400    0.90353000    1.27874800
 H                 -4.90798500   -0.63914000   -2.58141400
 H                 -5.87618200    0.54233000   -3.45916100
 H                 -3.58223400    1.42977000   -2.93427000
 H                 -4.85014100    2.40362300   -2.18408900
 H                 -7.07182100    1.17269300   -1.37815100
 H                  1.05026400    2.33909300    0.13571000
 H                 -3.19195400    0.22908000   -0.80968300

91  
8-TSB2   SCF Done:  E(RM06) =  -2031.78257793
 C                  0.53130800   -1.42781200   -1.75379800
 C                  0.92171300   -1.35682900   -0.49698400
 C                  4.80070700   -0.74221900   -0.65271900
 C                  5.35918200    0.22616500    0.19586300
 C                  5.61567600   -1.80764600   -1.06676500
 C                  6.68736300    0.13499600    0.61936500
 H                  4.74644600    1.06455000    0.52258100
 C                  6.94406400   -1.90400800   -0.64663000
 H                  5.20338000   -2.56684100   -1.72845400
 C                  7.48565500   -0.93213600    0.19938600
 H                  7.09964400    0.89956500    1.27357800
 H                  7.55760500   -2.73627900   -0.98325800
 H                  8.52030600   -1.00394500    0.52491800
 C                  3.35090500   -0.66190100   -1.07808800
 H                  3.23600000   -1.07248500   -2.08860700
 O                 -0.51888700   -3.65010000    0.17752700
 C                  0.01043100   -1.71909100   -2.94175900
 C                 -0.39124200   -3.16409500   -3.19951900
 H                 -1.42767800   -3.21867300   -3.55767900
 H                  0.25103300   -3.66191700   -3.93523500
 O                 -0.24285300   -3.92817800   -1.98914200
 C                 -1.11941800   -3.57381500   -1.00745300
 O                 -2.28332700   -3.30214300   -1.20906500
 C                 -0.29420800   -0.72733700   -4.03805500
 H                  0.00859700    0.28558600   -3.75439900
 H                  0.22818100   -0.98471600   -4.97140000
 H                 -1.36919900   -0.70976600   -4.27403800
 C                  2.40200000   -1.42161400   -0.12237600
 H                  2.70497400   -2.47748500   -0.08900800
 H                  2.54108900   -1.04790400    0.89851000
 H                  3.03869200    0.39001700   -1.12540000
 C                 -1.58690400   -1.47252400    2.76804300
 C                  0.61041200   -2.46405600    3.31891200
 O                  0.74131700   -2.79752100    1.94011700
 O                 -1.33523400   -1.67285200    1.37445400
 B                 -0.24405800   -2.49178300    1.01094600
 H                 -2.13545900   -2.34165500    3.16286400
 H                 -2.24509700   -0.60005400    2.85392900
 H                  0.21712900   -3.34647400    3.84651400
 H                  1.61754400   -2.27261500    3.71065900
 C                 -0.30625300   -1.25991200    3.59273000
 C                 -0.66661000   -1.23364500    5.08658100
 H                  0.23554600   -1.14226400    5.70435200
 H                 -1.31452900   -0.37908300    5.31804300
 H                 -1.19140700   -2.14710200    5.39196200
 C                  0.38758000    0.05708300    3.20733600
 H                 -0.27326700    0.91337900    3.39364900
 H                  1.30049100    0.20121300    3.79908500
 H                  0.66606000    0.07389900    2.14757600
 C                 -1.48334000    1.80800000   -0.15903700
 C                 -2.12247200    3.98217100   -0.21823100
 C                 -3.25081900    3.22431200   -0.22797600
 N                 -2.84194200    1.89978400   -0.18719200
 H                 -1.99671100    5.05353500   -0.23457900
 H                 -4.28928300    3.51551200   -0.25666500
 N                 -1.05299600    3.10077600   -0.17560400
 Cu                -0.36970200    0.19089100   -0.18722000
 C                  0.76250200    4.23137700   -1.44872900
 C                  2.25251400    4.60864200   -1.42665700
 C                  2.61037600    5.42948000   -0.17871100
 C                  2.19835800    4.69778700    1.10732800
 C                  0.70769500    4.32268500    1.09224000
 C                  0.36748700    3.49564300   -0.15812400
 H                  3.68656700    5.64319200   -0.16327300
 H                  2.85750300    3.69020600   -1.44352800
 H                  2.50397700    5.16590100   -2.33744200
 H                  0.15564000    5.14211300   -1.54815900
 H                  0.53658400    3.59633000   -2.31442400
 H                  2.79961800    3.78273700    1.21347800
 H                  2.41275100    5.31721800    1.98693000
 H                  0.44235700    3.75264800    1.99131200
 H                  0.10084000    5.23880100    1.09919700
 H                  2.09605800    6.40087300   -0.22363700
 C                 -4.77018700    0.79508000    0.93993900
 C                 -5.67964100   -0.44436000    0.91993600
 C                 -6.37628300   -0.61140200   -0.43875700
 C                 -5.35668300   -0.64700200   -1.58698400
 C                 -4.44112700    0.58784300   -1.57045200
 C                 -3.74711100    0.73343800   -0.20592700
 H                 -6.98001500   -1.52777900   -0.44210000
 H                 -5.07572100   -1.33836300    1.13036700
 H                 -6.42170500   -0.36792400    1.72453300
 H                 -5.38681800    1.69861200    0.83485400
 H                 -4.24337700    0.87361800    1.89920500
 H                 -4.73927900   -1.55151500   -1.49800900
 H                 -5.87141100   -0.70941300   -2.55399900
 H                 -3.68240000    0.51469300   -2.35941200
 H                 -5.03398600    1.49122700   -1.77311500
 H                 -7.07248600    0.22621300   -0.59530500
 H                  0.91507100    2.54752300   -0.11281100
 H                 -3.09356200   -0.12919200   -0.04464000

91    
8-IMB2   SCF Done:  E(RM06) =  -2031.809961
 C                 -0.43409000   -0.85009800   -2.18024800
 C                  0.13095500   -1.21219600   -1.05789400
 C                 -1.80241700   -4.51287100   -0.11214700
 C                 -1.15923700   -5.73586000   -0.36154300
 C                 -2.74076000   -4.46166000    0.93092000
 C                 -1.44195300   -6.86950100    0.40403400
 H                 -0.43342800   -5.79941800   -1.17009200
 C                 -3.02758900   -5.59210800    1.69975500
 H                 -3.25508300   -3.52499800    1.13714400
 C                 -2.37787400   -6.80185400    1.43966500
 H                 -0.93423300   -7.80679200    0.18874900
 H                 -3.76139900   -5.52910600    2.49990500
 H                 -2.60205300   -7.68363900    2.03459800
 C                 -1.46148600   -3.27806800   -0.91522700
 H                 -2.34309800   -2.63025200   -0.99905500
 O                 -2.27738200    2.17865900   -0.17964700
 C                 -0.96807500   -0.41026700   -3.31054100
 C                 -2.12732700    0.56582900   -3.33466700
 H                 -1.87861900    1.46317500   -3.91362200
 H                 -3.02463800    0.11684100   -3.77776100
 O                 -2.55263100    0.97015000   -2.01283300
 C                 -1.88764100    1.98766000   -1.45151100
 O                 -1.02401400    2.65613100   -1.97431300
 C                 -0.48265200   -0.81171800   -4.68901400
 H                  0.34829100   -1.52090900   -4.62207800
 H                 -1.28045900   -1.28428500   -5.28304900
 H                 -0.13746500    0.06017500   -5.26658000
 C                 -0.30439200   -2.46221900   -0.29422100
 H                 -0.58539500   -2.17225300    0.72908900
 H                  0.56597200   -3.12359800   -0.16912100
 H                 -1.18123600   -3.56422300   -1.93684000
 C                 -4.77232900    1.08977900    2.26669700
 C                 -5.94210700    1.91391100    0.24455200
 O                 -4.65390800    2.16263800   -0.34884200
 O                 -3.51631100    1.32545300    1.60388400
 B                 -3.53458100    1.85813600    0.35491600
 H                 -5.01518400    1.97870500    2.86296800
 H                 -4.61240100    0.25353200    2.95468400
 H                 -6.28254000    2.84712100    0.71090700
 H                 -6.62732700    1.67517400   -0.57525900
 C                 -5.90942700    0.77790900    1.28017700
 C                 -7.24302200    0.75598000    2.04226300
 H                 -8.07850000    0.56531600    1.35811100
 H                 -7.24485600   -0.03827400    2.79831900
 H                 -7.43310500    1.70857900    2.55152600
 C                 -5.67547100   -0.57902300    0.59025100
 H                 -5.63515800   -1.38538700    1.33228600
 H                 -6.49299400   -0.80138500   -0.10576100
 H                 -4.74049200   -0.60330500    0.02020200
 C                  3.05409700    0.98458500    0.33357300
 C                  5.09746000    1.50189400    1.17066800
 C                  4.35138800    2.63826600    1.18149100
 N                  3.10839000    2.30399400    0.66577400
 H                  6.11577500    1.32941300    1.48272300
 H                  4.60078500    3.63675300    1.50538000
 N                  4.28967000    0.50304800    0.65010400
 Cu                 1.56934900   -0.06916300   -0.38825900
 C                  5.84545700   -1.01555800   -0.56282900
 C                  6.23389700   -2.48674700   -0.78237100
 C                  6.57866900   -3.18470700    0.54149800
 C                  5.43398800   -3.05134800    1.55688300
 C                  5.04488100   -1.58144600    1.78347600
 C                  4.69570300   -0.90043000    0.45084900
 H                  6.80279200   -4.24396600    0.36248100
 H                  5.39619500   -3.01267600   -1.26315400
 H                  7.08037100   -2.54335400   -1.47799800
 H                  6.71689600   -0.45886200   -0.19033900
 H                  5.54476600   -0.54970900   -1.50947700
 H                  4.55665000   -3.60373100    1.18991100
 H                  5.71491400   -3.50886100    2.51360500
 H                  4.18906500   -1.50886500    2.46612300
 H                  5.88265000   -1.05002400    2.25646100
 H                  7.49087700   -2.73598900    0.96215900
 C                  1.48679500    3.76849600    1.85553900
 C                  0.30911600    4.73923600    1.66898700
 C                  0.67115800    5.89277600    0.72158700
 C                  1.17752400    5.36230500   -0.62817900
 C                  2.36228500    4.39928500   -0.44735800
 C                  1.98581100    3.24663800    0.49781200
 H                 -0.20072900    6.54166300    0.56852400
 H                 -0.54818900    4.18863300    1.25811500
 H                 -0.00331900    5.12820900    2.64640300
 H                  2.30959000    4.28435900    2.37079500
 H                  1.19200500    2.92011500    2.48568100
 H                  0.36324300    4.83093900   -1.13830000
 H                  1.47647300    6.19355000   -1.27928700
 H                  2.67720600    3.98828900   -1.41467900
 H                  3.22073700    4.94595300   -0.03228700
 H                  1.45055100    6.51525400    1.18645100
 H                  3.80612800   -1.38382700    0.03067800
 H                  1.19128500    2.65619900    0.03099700

103   
3c-TSB2   SCF Done:  E(RM06) =  -2226.09646786 
 C                 -2.68736000   -1.54745100    1.06229000
 C                 -2.94899300   -0.59669800    0.19398800
 C                 -6.86639900   -0.36260700    0.31003000
 C                 -7.43110000    0.69347100    1.04180800
 C                 -7.60087500   -0.89260800   -0.76197400
 C                 -8.68851200    1.20591900    0.71386300
 H                 -6.87985400    1.11459200    1.88032400
 C                 -8.85873900   -0.38417900   -1.09430400
 H                 -7.18230500   -1.71485200   -1.33890000
 C                 -9.40763000    0.66853700   -0.35705900
 H                 -9.10817100    2.02192600    1.29735800
 H                 -9.41146500   -0.81287400   -1.92682800
 H                -10.38773600    1.06352200   -0.61215300
 C                 -5.48752600   -0.88915000    0.64455600
 H                 -5.42900300   -1.95731400    0.40195500
 O                 -0.29238400   -1.05877800   -0.50721600
 C                 -2.24894000   -2.69616800    1.54515700
 C                 -1.90037200   -3.73466700    0.47510300
 H                 -1.17814400   -4.45917900    0.87101100
 H                 -2.76692700   -4.28037600    0.08975500
 O                 -1.34381000   -3.06178600   -0.67874500
 C                 -0.20742100   -2.35259500   -0.36271700
 O                  0.80846900   -2.93199700    0.01458900
 C                 -1.93439400   -3.01605900    2.98544500
 H                 -2.19563200   -2.18278500    3.64540500
 H                 -2.49725300   -3.89701800    3.32583900
 H                 -0.86917800   -3.24921500    3.11987900
 C                 -4.37148800   -0.14330200   -0.11160700
 H                 -4.52982900   -0.23776500   -1.19353200
 H                 -4.45007300    0.93387300    0.10054000
 H                 -5.30727800   -0.80042900    1.72350700
 C                  3.33749000    0.30319200   -0.06024800
 C                  5.54710900    0.17889500   -0.55988500
 C                  5.26197000    1.48114200   -0.30102300
 N                  3.90958300    1.54016100    0.00318300
 H                  6.47728200   -0.29472300   -0.83280900
 H                  5.89693100    2.35336800   -0.30680800
 N                  4.36279600   -0.52622300   -0.40885900
 Cu                 1.49021800   -0.25194300    0.25751600
 C                  4.54547000   -2.38027600   -2.05620700
 C                  4.39131200   -3.89699200   -2.25346800
 C                  5.25014000   -4.68649400   -1.25434800
 C                  4.93832100   -4.27839300    0.19325000
 C                  5.09033200   -2.76258400    0.39977100
 C                  4.22592700   -1.98284600   -0.60523500
 H                  5.08744000   -5.76382900   -1.38578800
 H                  3.33525000   -4.17238800   -2.12242200
 H                  4.66012000   -4.16252400   -3.28356600
 H                  5.57538400   -2.08360800   -2.29972900
 H                  3.88198900   -1.83293600   -2.73772000
 H                  3.90946300   -4.57545900    0.44072200
 H                  5.59590600   -4.81132500    0.89149900
 H                  4.80367000   -2.48134600    1.42099800
 H                  6.14523200   -2.48175600    0.27079400
 H                  6.31425500   -4.50004600   -1.46335900
 C                  3.74602300    3.41763800    1.62891700
 C                  2.97514000    4.69882400    1.98431800
 C                  2.97519100    5.69962400    0.81947100
 C                  2.43100900    5.05707800   -0.46493200
 C                  3.19738800    3.77479600   -0.82664200
 C                  3.18783300    2.77918500    0.34566200
 H                  2.38028200    6.58388300    1.08083400
 H                  1.93735100    4.43865800    2.23894900
 H                  3.41330900    5.15383000    2.88126300
 H                  4.80725500    3.66125100    1.48094400
 H                  3.69386200    2.69303300    2.45089800
 H                  1.36712000    4.81598600   -0.32598700
 H                  2.48547000    5.76516400   -1.30110400
 H                  2.76089900    3.29998200   -1.71382600
 H                  4.23675400    4.03005100   -1.07588600
 H                  4.00265700    6.05085700    0.64294100
 H                  3.17157800   -2.19811300   -0.40604000
 H                  2.15685500    2.45908200    0.52877800
 C                  0.32851900    0.14245700    3.56064700
 H                 -0.20791800   -0.57909000    4.19311200
 C                  1.76738400    0.23816500    4.04440900
 H                  1.79378800    0.56810200    5.08892900
 H                  2.26375500   -0.73644900    3.97826000
 H                  2.33512100    0.95751400    3.44251500
 C                 -0.40753700    1.47880400    3.59949800
 H                  0.10866800    2.22493100    2.98374700
 H                 -1.43186200    1.37251500    3.22254100
 H                 -0.46460700    1.85674700    4.62748000
 O                  0.36029400   -0.39141100    2.21793900
 H                 -0.55246000   -0.52318000    1.90421300
 C                 -0.50705800    2.00100800   -1.33628300
 C                 -1.35812200    0.49751200   -3.09904500
 O                 -2.12374400   -0.18451300   -2.11834800
 O                 -1.25224100    1.26009700   -0.37381000
 B                 -1.78791800    0.01157300   -0.76410000
 H                  0.51740100    1.59962100   -1.39255500
 H                 -0.43734400    3.03347500   -0.96859800
 H                 -0.38261600   -0.00016000   -3.22366200
 H                 -1.89414500    0.41148100   -4.05375500
 C                 -1.13400000    1.97871500   -2.74290200
 C                 -0.15745600    2.60735700   -3.74645800
 H                 -0.57659100    2.59738200   -4.76073300
 H                  0.05594100    3.65271300   -3.48824300
 H                  0.79680100    2.06577300   -3.77484100
 C                 -2.46677600    2.74595600   -2.75365700
 H                 -2.31110100    3.80111300   -2.49416000
 H                 -2.92907300    2.71054200   -3.74848700
 H                 -3.17843100    2.32456800   -2.03762500

103    
12-IMB2   SCF Done:  E(RM06) =  -2226.11774986 
 C                  3.87093600    0.32920300   -0.02740900
 C                  5.06350800   -0.22740700   -0.07470800
 C                  7.40011400    2.76046200   -1.08743800
 C                  8.13134400    3.41776100   -0.08640700
 C                  7.91747300    2.75683600   -2.39204800
 C                  9.34248300    4.05051900   -0.37695600
 H                  7.74388100    3.43698700    0.93030000
 C                  9.12807600    3.38747700   -2.68810700
 H                  7.36230600    2.25814000   -3.18409200
 C                  9.84609600    4.03693000   -1.68026400
 H                  9.89010900    4.55747300    0.41389300
 H                  9.50801500    3.37558400   -3.70684200
 H                 10.78656500    4.53154800   -1.90948000
 C                  6.10627600    2.04459900   -0.76284400
 H                  5.42127300    2.10994200   -1.61753600
 O                 -1.48734400   -0.21067000   -0.84539800
 C                  2.66885000    0.85750300    0.00945300
 C                  1.82632500    0.91264300   -1.24972300
 H                  1.49519900    1.93587900   -1.44864800
 H                  2.38960200    0.53667900   -2.10753600
 O                  0.66152000    0.07041600   -1.13317000
 C                 -0.55378900    0.68045600   -0.94347900
 O                 -0.67924400    1.90283600   -0.89308100
 C                  2.06331200    1.43146800    1.27420600
 H                  2.75227300    1.35171900    2.12017200
 H                  1.80095200    2.48850000    1.13606600
 H                  1.13897800    0.90088600    1.53602800
 C                  6.32780600    0.56250900   -0.41189300
 H                  6.83897000    0.06231600   -1.24551900
 H                  7.02376700    0.48918100    0.43571100
 H                  5.60819100    2.54257200    0.07813800
 C                  4.22206700   -3.90240900    0.82851100
 C                  6.63811700   -3.72366100    0.34319700
 O                  6.44947100   -2.32118500    0.10449400
 O                  4.09991300   -2.49501200    0.58046700
 B                  5.20114400   -1.76844200    0.21842500
 H                  3.99306300   -4.43746700   -0.10307200
 H                  3.45319000   -4.16568600    1.56295900
 H                  6.56590300   -4.24769100   -0.61928500
 H                  7.66029900   -3.84948400    0.71742500
 C                  5.61762100   -4.29832100    1.33815300
 C                  5.73504800   -5.82943600    1.35537300
 H                  6.73231000   -6.14020900    1.69000900
 H                  5.00217300   -6.26875200    2.04303600
 H                  5.56330500   -6.25818400    0.36049200
 C                  5.86071800   -3.73695400    2.75108600
 H                  5.12749300   -4.14232000    3.45873300
 H                  6.86101400   -4.01087500    3.10803300
 H                  5.78397400   -2.64482600    2.78328000
 C                 -5.11422600    0.72528000   -0.09368300
 C                 -6.95644000    1.80172100    0.65809100
 C                 -7.37435000    0.69377000   -0.01036400
 N                 -6.23484500    0.04791400   -0.46355400
 H                 -7.51992800    2.57188200    1.16137600
 H                 -8.36936800    0.32008700   -0.19536300
 N                 -5.57200400    1.80520300    0.59637500
 Cu                -3.28177400    0.28345600   -0.46280000
 C                 -4.94335900    4.21343500    0.56622800
 C                 -4.00432400    5.26404700    1.18089100
 C                 -4.12619400    5.30767400    2.71160000
 C                 -3.89433000    3.92084300    3.32939800
 C                 -4.83562100    2.86782700    2.72295800
 C                 -4.69640700    2.83208800    1.19272600
 H                 -3.41149300    6.02984800    3.12608100
 H                 -2.96712900    5.02489300    0.90521900
 H                 -4.22445100    6.24879000    0.75049500
 H                 -5.98768200    4.50969700    0.73745300
 H                 -4.79752000    4.15219200   -0.51941500
 H                 -2.85212700    3.61561700    3.15674400
 H                 -4.03544000    3.95655200    4.41671500
 H                 -4.62002300    1.87319900    3.13260000
 H                 -5.87425300    3.10964900    2.98854300
 H                 -5.13029100    5.66372600    2.98622000
 C                 -6.81371500   -2.37450900   -0.45498900
 C                 -6.76348000   -3.66929100   -1.28242900
 C                 -7.46076200   -3.50185700   -2.64066100
 C                 -6.87901500   -2.31512900   -3.42324600
 C                 -6.93109300   -1.01666000   -2.60214300
 C                 -6.22219400   -1.19991100   -1.25062400
 H                 -7.36748400   -4.42381300   -3.22831900
 H                 -5.71334500   -3.95159400   -1.44502200
 H                 -7.22387900   -4.48627800   -0.71324900
 H                 -7.85653000   -2.14676600   -0.19282900
 H                 -6.26145100   -2.49449200    0.48509800
 H                 -5.83426800   -2.53208200   -3.68908700
 H                 -7.42057300   -2.17449500   -4.36682700
 H                 -6.46144000   -0.19146400   -3.15177200
 H                 -7.97921000   -0.73581600   -2.42807100
 H                 -8.53652400   -3.33744600   -2.47913600
 H                 -3.68147300    2.50782200    0.93843900
 H                 -5.16060900   -1.39789000   -1.43424500
 C                 -1.22484700   -2.87938200    1.37587700
 H                 -1.39426800   -1.95441400    1.95477700
 C                 -1.88514700   -4.03767100    2.11617300
 H                 -1.45696000   -4.15858500    3.11812300
 H                 -2.96298400   -3.86628100    2.21960900
 H                 -1.74075600   -4.97525700    1.56442900
 C                  0.28555600   -3.07916800    1.21979600
 H                  0.49147700   -4.00754500    0.67173900
 H                  0.73214300   -2.24821400    0.66197000
 H                  0.78027700   -3.13602300    2.19810800
 O                 -1.86171700   -2.76810200    0.10383600
 H                 -1.54694400   -1.93321900   -0.30635000

100    
9-TSB2   SCF Done:  E(RM06) =  -2037.52957361
 C                 -0.51133900   -0.87155100   -2.62743500
 C                 -1.34850700   -0.23444600   -1.82978300
 C                 -2.04013800    3.60987400   -1.85667000
 C                 -2.73669100    4.14868000   -0.76360000
 C                 -1.17983100    4.45400400   -2.57549100
 C                 -2.57914400    5.48794000   -0.39844700
 H                 -3.41334100    3.51135000   -0.19773500
 C                 -1.01867500    5.79385400   -2.21462800
 H                 -0.63549500    4.05675200   -3.42991500
 C                 -1.71832900    6.31627500   -1.12352700
 H                 -3.13288300    5.88549800    0.44875900
 H                 -0.35029500    6.43093000   -2.78890500
 H                 -1.59713700    7.35969000   -0.84378000
 C                 -2.18391700    2.14869800   -2.22419700
 H                 -2.06459400    2.02198500   -3.30752400
 C                  0.30426900   -1.53311800   -3.41098100
 C                  1.52119000   -2.31153400   -2.89138600
 H                  1.44987900   -3.32046800   -3.35241500
 H                  2.41026900   -1.84838000   -3.36676300
 O                  1.69554400   -2.39474400   -1.52183100
 C                  0.10229000   -1.58498800   -4.91348900
 H                 -0.76095200   -0.99260700   -5.23125900
 H                  0.98986900   -1.20585100   -5.43985200
 H                 -0.05021800   -2.62006300   -5.25006900
 C                 -1.15229300    1.24551900   -1.50405000
 H                 -0.14109900    1.56679700   -1.78113500
 H                 -1.25686600    1.39673800   -0.42293900
 H                 -3.19283500    1.80214100   -1.96879700
 C                  1.98562800    0.32882800    1.21589300
 C                  2.42199000    2.04918800    2.62842600
 C                  3.51113900    1.89081400    1.83133100
 N                  3.22775600    0.83840500    0.97455500
 H                  2.23026800    2.75454500    3.42199900
 H                  4.44330200    2.43326400    1.80278400
 N                  1.50005000    1.08967900    2.23844900
 Cu                 1.17011900   -1.18671400    0.32040200
 C                  0.30657200    0.38700400    4.30624300
 C                 -1.08077800    0.14381900    4.92219700
 C                 -1.96506200    1.39722500    4.84017800
 C                 -2.06841800    1.91503000    3.39769500
 C                 -0.68107700    2.16343000    2.78438300
 C                  0.17803700    0.89115600    2.85927200
 H                 -2.96508900    1.18024100    5.23692800
 H                 -1.57135500   -0.68242800    4.38728200
 H                 -0.96954100   -0.17937800    5.96474200
 H                  0.84861000    1.13397600    4.90326400
 H                  0.90306200   -0.53362700    4.32175300
 H                 -2.60566700    1.17922000    2.78204600
 H                 -2.65570900    2.84117700    3.36471600
 H                 -0.77200600    2.48628000    1.74048500
 H                 -0.18159400    2.97507400    3.33168500
 H                 -1.53708400    2.18505200    5.47774600
 C                  4.49665100    1.40259200   -1.09085400
 C                  5.43409500    0.83957200   -2.17121000
 C                  6.69845500    0.22116600   -1.55623700
 C                  6.34480700   -0.84677500   -0.51043100
 C                  5.40869700   -0.28939600    0.57405300
 C                  4.14604100    0.32028200   -0.05703900
 H                  7.32688500   -0.21481600   -2.34326900
 H                  4.89842600    0.07252600   -2.74900600
 H                  5.70110800    1.63565600   -2.87742600
 H                  4.98833400    2.24587100   -0.58586100
 H                  3.57409100    1.78861600   -1.54185100
 H                  5.85319000   -1.69451700   -1.00920100
 H                  7.25536100   -1.24200300   -0.04299700
 H                  5.11882800   -1.08013300    1.27734600
 H                  5.93645100    0.48178500    1.15288600
 H                  7.29451300    1.01334300   -1.07896700
 H                 -0.29420500    0.10995600    2.25422300
 H                  3.58263400   -0.47473100   -0.55647900
 C                  0.36933100   -4.14111100    0.95165200
 H                 -0.00609800   -5.01575500    0.39212500
 C                  1.86035000   -4.36547600    1.22664100
 H                  2.02713600   -5.30649100    1.76677400
 H                  2.42133500   -4.40155600    0.28637000
 H                  2.26541500   -3.54330000    1.83251400
 C                 -0.43520900   -4.02970900    2.24491900
 H                 -0.09124300   -3.17023100    2.83524000
 H                 -1.49989800   -3.88802900    2.02511600
 H                 -0.32888100   -4.93309100    2.85870700
 O                  0.13954100   -2.98204000    0.15861000
 H                  0.78185900   -2.94087100   -0.78350500
 C                 -4.04210100   -2.92654500   -1.12565600
 C                 -4.21387900   -1.15515100    0.58606900
 O                 -3.13787900   -0.47174300   -0.07129500
 O                 -2.99974900   -2.17721600   -1.76011500
 B                 -2.55044800   -1.01719600   -1.18777000
 H                 -3.58162900   -3.64773800   -0.43664800
 H                 -4.55252000   -3.49438300   -1.91204400
 H                 -3.78803900   -1.77038700    1.39018500
 H                 -4.84517200   -0.38865200    1.05033200
 C                 -5.03833300   -2.03347000   -0.36872900
 C                 -5.99046500   -2.91551500    0.45204900
 H                 -6.69419500   -2.30112800    1.02714500
 H                 -6.57931800   -3.56875300   -0.20343100
 H                 -5.44262800   -3.55149500    1.15820700
 C                 -5.84366800   -1.16486600   -1.35189400
 H                 -6.42919000   -1.79482700   -2.03253000
 H                 -6.54143800   -0.51396800   -0.81101700
 H                 -5.19825300   -0.52655400   -1.96441900

100    
9-IMB2   SCF Done:  E(RM06) =  -2037.55231145
 C                  0.04314100    1.16255600   -1.93943000
 C                  0.95886500    1.33221200   -0.99136700
 C                  4.24074600   -0.76396600   -0.51604800
 C                  4.52640500   -1.76636100   -1.45637000
 C                  5.31412000   -0.16689200    0.16281900
 C                  5.84171100   -2.16353500   -1.70896500
 H                  3.70812800   -2.23942300   -1.99616700
 C                  6.63135100   -0.55926600   -0.08697100
 H                  5.11148500    0.61267500    0.89424100
 C                  6.90021900   -1.56033900   -1.02425200
 H                  6.03930500   -2.94502300   -2.43879000
 H                  7.44752100   -0.08495500    0.45276100
 H                  7.92444100   -1.86911900   -1.21746100
 C                  2.81876400   -0.30792800   -0.26931800
 H                  2.72043100    0.08246400    0.74793400
 C                 -0.69219600    1.23178800   -3.03552500
 C                 -1.72353300    0.20561100   -3.47440900
 H                 -2.73567800    0.59707100   -3.26603700
 H                 -1.65892300    0.09762500   -4.56437200
 O                 -1.57238700   -1.10367100   -2.94822000
 C                 -0.58367700    2.42885100   -3.96495400
 H                  0.10632500    3.18163100   -3.57482200
 H                 -0.23624500    2.12209100   -4.96200500
 H                 -1.56404900    2.90806000   -4.10283600
 C                  2.36513700    0.78635000   -1.26074600
 H                  3.05882200    1.63099500   -1.17245600
 H                  2.43986700    0.39582300   -2.28399900
 H                  2.13556000   -1.16314800   -0.35918500
 C                 -0.04568100    4.64150000    0.60819200
 C                  2.21732000    4.02803700    1.35780700
 O                  2.01958800    2.72572300    0.85519500
 O                 -0.22313200    3.34940300    0.07654700
 B                  0.71934200    2.27761900    0.37813300
 H                 -0.42302200    4.69786100    1.64705400
 H                 -0.66011600    5.33736300    0.01566500
 H                  1.94101800    4.07794400    2.42747600
 H                  3.29462400    4.24975100    1.30343000
 C                  1.42262600    5.10702100    0.59983400
 C                  1.54595400    6.44942200    1.33330400
 H                  2.59116100    6.78320800    1.37384500
 H                  0.96971800    7.23244100    0.82335200
 H                  1.17718100    6.38284400    2.36514500
 C                  1.93755500    5.24666800   -0.84172600
 H                  1.35628000    5.99682800   -1.39401400
 H                  2.98877400    5.56353200   -0.85336800
 H                  1.86466700    4.29895300   -1.38288000
 C                 -1.81483200   -1.72661300    0.22403800
 C                 -3.67771300   -2.99061800    0.49604000
 C                 -2.60401700   -3.80904600    0.64901600
 N                 -1.47541800   -3.02270400    0.47775600
 H                 -4.73445100   -3.20255000    0.54688400
 H                 -2.55205600   -4.86546500    0.86165900
 N                 -3.17907700   -1.72343200    0.23823200
 Cu                -0.61054700   -0.17008100    0.05567000
 C                 -4.85021200   -0.69043300   -1.28798600
 C                 -5.67804100    0.57688400   -1.55537800
 C                 -6.55508400    0.94434300   -0.34913300
 C                 -5.71645400    1.07813500    0.93084500
 C                 -4.88867000   -0.18869000    1.20188900
 C                 -4.00880600   -0.52928500   -0.01109400
 H                 -7.09463100    1.87949200   -0.54555500
 H                 -4.99809000    1.41257000   -1.77679500
 H                 -6.29661700    0.43002600   -2.44935700
 H                 -5.52500000   -1.54976300   -1.16997500
 H                 -4.18695800   -0.91353300   -2.13149500
 H                 -5.03755500    1.93780200    0.83273800
 H                 -6.36285400    1.28554400    1.79260700
 H                 -4.25846500   -0.05652100    2.08919200
 H                 -5.56618800   -1.02906500    1.40724900
 H                 -7.31769300    0.16474700   -0.20397600
 C                  0.23848300   -4.00404600    1.99174700
 C                  1.69317400   -4.49307700    2.07853400
 C                  1.98714100   -5.57915600    1.03308300
 C                  1.64533500   -5.09460000   -0.38364600
 C                  0.19256000   -4.60110500   -0.48054700
 C                 -0.08864900   -3.51514000    0.57101300
 H                  3.04192200   -5.87704400    1.08494500
 H                  2.37083700   -3.64199700    1.91840400
 H                  1.89418400   -4.86864000    3.08942400
 H                 -0.43976200   -4.82658100    2.25825400
 H                  0.05932400   -3.19218000    2.70755900
 H                  2.32600300   -4.27659900   -0.65994700
 H                  1.80789800   -5.89726900   -1.11353000
 H                 -0.01629200   -4.20401600   -1.48170600
 H                 -0.49057500   -5.44662200   -0.31896100
 H                  1.39362100   -6.47615600    1.26436800
 H                 -3.28742400    0.28124800   -0.16272500
 H                  0.53046100   -2.63965200    0.34984700
 C                 -0.11253000    1.61289000    2.71667900
 H                  0.04722600    2.69315000    2.82597300
 C                 -1.55252000    1.30324900    3.12105500
 H                 -1.73766400    1.59274800    4.16316400
 H                 -2.25612000    1.84908600    2.48262300
 H                 -1.75812800    0.22984600    3.02585300
 C                  0.90236900    0.88232600    3.59770200
 H                  0.77926800   -0.20478600    3.50406200
 H                  1.92179800    1.14074600    3.29437300
 H                  0.77512600    1.14887700    4.65494100
 O                  0.09878700    1.26954000    1.34427300
 H                 -1.50281800   -1.03217400   -1.97634300

100    
10-TSB2  SCF Done:  E(RM06) =  -2037.53444005
 C                  0.08506000    1.49886600    1.85734400
 C                 -0.70233100    1.21982800    0.84215400
 C                 -4.20103000   -0.54087000    1.01614100
 C                 -4.74459900   -1.00757500    2.22261500
 C                 -5.08576600   -0.17959400   -0.01293600
 C                 -6.12717400   -1.10985200    2.39835500
 H                 -4.07574800   -1.29485500    3.03152600
 C                 -6.46805200   -0.27981700    0.15740500
 H                 -4.68355900    0.18168400   -0.95749000
 C                 -6.99478600   -0.74588500    1.36560200
 H                 -6.52570100   -1.47663200    3.34128300
 H                 -7.13411800    0.00219800   -0.65461900
 H                 -8.07055300   -0.82709600    1.49931500
 C                 -2.70481600   -0.39599700    0.83575500
 H                 -2.42915800   -0.67876100   -0.18884600
 C                  0.91319600    1.80322900    2.84716200
 C                  1.63505500    0.73613400    3.65634700
 H                  2.72272800    0.93212900    3.60562000
 H                  1.36161800    0.82227700    4.71826700
 O                  1.36003400   -0.60842500    3.28434000
 C                  1.25503900    3.22494600    3.24545300
 H                  0.71099900    3.95532800    2.64076500
 H                  1.01157500    3.41384400    4.30209400
 H                  2.33148100    3.42642000    3.13111800
 C                 -2.20304600    1.04248200    1.09888300
 H                 -2.75020900    1.71652200    0.42981500
 H                 -2.47025900    1.32028100    2.13014900
 H                 -2.18298900   -1.08555300    1.51106500
 C                  0.33758300    4.60667100   -0.95868300
 C                 -1.97214000    4.01246300   -1.63741200
 O                 -1.63893300    2.63286100   -1.49967400
 O                  0.63959900    3.21311800   -0.94034100
 B                 -0.33051500    2.24294100   -1.20079400
 H                  0.66067000    5.00861200   -1.93164000
 H                  0.95192800    5.09309700   -0.18969500
 H                 -1.83040400    4.30002600   -2.69109900
 H                 -3.04113300    4.11780500   -1.41299200
 C                 -1.14786800    4.94957300   -0.74032800
 C                 -1.39287000    6.40332400   -1.17789400
 H                 -2.44399800    6.68294700   -1.03379300
 H                 -0.78271200    7.09706600   -0.58589700
 H                 -1.14544600    6.55671500   -2.23562600
 C                 -1.54626500    4.78869900    0.73638200
 H                 -0.98822300    5.49587400    1.36327100
 H                 -2.61550700    4.99468700    0.87375300
 H                 -1.34357200    3.78020600    1.10362400
 C                  1.61375300   -1.84683800   -0.13943500
 C                  3.38210600   -3.26839400   -0.11995300
 C                  2.26636300   -4.01031800   -0.34395800
 N                  1.19684300   -3.12739100   -0.35241300
 H                  4.41636700   -3.56440000   -0.03845300
 H                  2.14821300   -5.07205300   -0.49540200
 N                  2.96621300   -1.95084900    0.00182800
 Cu                 0.50222800   -0.22038600   -0.04545100
 C                  4.57589300   -0.95161100    1.61328700
 C                  5.49294800    0.25363300    1.87731800
 C                  6.49580900    0.46460000    0.73331300
 C                  5.77831300    0.59379500   -0.61857300
 C                  4.86425900   -0.61145900   -0.89129200
 C                  3.86289300   -0.80820200    0.25832400
 H                  7.10482300    1.35730800    0.92448500
 H                  4.87775300    1.15820600    1.99018200
 H                  6.02015200    0.11212000    2.82900400
 H                  5.17621500   -1.87215400    1.61074000
 H                  3.82545600   -1.05343300    2.40590100
 H                  5.17428500    1.51285800   -0.62318200
 H                  6.50762700    0.69314900   -1.43215900
 H                  4.31847000   -0.47832400   -1.83311600
 H                  5.47741800   -1.51746900   -0.99674200
 H                  7.18929100   -0.38873100    0.69624300
 C                 -0.42435300   -4.11901100   -1.95856300
 C                 -1.89950800   -4.49572900   -2.16987900
 C                 -2.40405400   -5.44067300   -1.06916900
 C                 -2.17573900   -4.84252200    0.32693500
 C                 -0.70319700   -4.45897000    0.54664000
 C                 -0.21034300   -3.51368500   -0.56157100
 H                 -3.46964200   -5.65717600   -1.21685200
 H                 -2.50947100   -3.58066600   -2.17111700
 H                 -2.02323000   -4.95667700   -3.15772100
 H                  0.20076500   -5.01667100   -2.06530300
 H                 -0.09342000   -3.40328500   -2.72132700
 H                 -2.80521600   -3.94922000    0.44640200
 H                 -2.48897600   -5.55142600    1.10340200
 H                 -0.57016100   -3.97679100    1.52310600
 H                 -0.08554800   -5.36799600    0.54866700
 H                 -1.87298300   -6.40125500   -1.14457700
 H                  3.19763600    0.06126500    0.30023100
 H                 -0.76589100   -2.57252900   -0.49570600
 C                  0.35462100    1.20578800   -3.29707100
 H                  0.29421100    2.27212700   -3.55654000
 C                  1.75354100    0.70829800   -3.64899100
 H                  1.95439100    0.84556100   -4.71875700
 H                  2.51160900    1.26023500   -3.08277000
 H                  1.85605100   -0.35904900   -3.41905400
 C                 -0.74106400    0.45602500   -4.05211400
 H                 -0.71256200   -0.61327200   -3.80724800
 H                 -1.72651200    0.84612500   -3.77862100
 H                 -0.61308400    0.56189800   -5.13685800
 O                  0.14045200    1.06764600   -1.87528600
 H                  1.28102300   -0.62862800    2.31141800

71    
10-IMB2   SCF Done:  E(RM06) =  -1471.97279806

 C                  1.39191800   -0.43385600    2.60727600
 C                  1.39696200   -0.66172600    1.31834700
 C                  4.40416100   -0.76263400   -1.17869600
 C                  5.70336500   -0.48141600   -0.72849400
 C                  4.25901900   -1.59217800   -2.30198500
 C                  6.82170600   -1.01257100   -1.37569900
 H                  5.83759200    0.16314500    0.13791200
 C                  5.37338400   -2.12619200   -2.95308600
 H                  3.26033000   -1.81796000   -2.67127200
 C                  6.66076400   -1.83834100   -2.49145200
 H                  7.81884100   -0.77845300   -1.01039500
 H                  5.23658300   -2.76346800   -3.82357500
 H                  7.52963800   -2.25070200   -2.99817200
 C                  3.19198600   -0.22310200   -0.45103300
 H                  2.38316200   -0.02362300   -1.16675400
 C                  1.32365100   -0.21334400    3.91215600
 C                  1.65835600    1.12035500    4.54619100
 H                  0.81370800    1.43244600    5.18947400
 H                  2.52525800    0.99973600    5.22306400
 O                  1.92853800    2.11332100    3.56225300
 C                  0.89185400   -1.27783600    4.90293500
 H                  0.67601600   -2.22516900    4.39889400
 H                  1.66883400   -1.47081200    5.65917100
 H                 -0.01157500   -0.97497900    5.45572900
 C                  2.65558800   -1.18918200    0.63260300
 H                  2.43435400   -2.15003600    0.14478400
 H                  3.46088200   -1.38381800    1.35851600
 H                  3.43832900    0.73408900    0.02561500
 C                 -1.95546500    0.30377400   -0.44046900
 C                 -4.03587400    0.20214400   -1.33572900
 C                 -3.60722500    1.48768900   -1.44537800
 N                 -2.33588500    1.53071100   -0.89385100
 H                 -4.96452400   -0.25548500   -1.63969400
 H                 -4.09454400    2.35569200   -1.86156000
 N                 -3.01497600   -0.50568100   -0.72015400
 Cu                -0.26585100   -0.18751400    0.41594900
 C                 -4.18616900   -2.28106400    0.57387300
 C                 -4.18746700   -3.78031600    0.91330700
 C                 -4.26212400   -4.64655500   -0.35247900
 C                 -3.13562100   -4.29674600   -1.33652400
 C                 -3.13059300   -2.79875600   -1.68188000
 C                 -3.04970200   -1.94622800   -0.40564400
 H                 -4.21304100   -5.70986600   -0.08553800
 H                 -3.27039300   -4.02516500    1.46863100
 H                 -5.02809000   -4.00509400    1.58139900
 H                 -5.14970400   -2.00824700    0.12077500
 H                 -4.07352900   -1.67798700    1.48333100
 H                 -2.16719500   -4.56712800   -0.89105600
 H                 -3.23345800   -4.88593300   -2.25674500
 H                 -2.28454200   -2.55535000   -2.33661600
 H                 -4.04823000   -2.54653600   -2.23183700
 H                 -5.23414700   -4.48916000   -0.84326600
 C                 -1.14205500    3.28071200   -2.19907900
 C                 -0.24084900    4.52120400   -2.09135900
 C                 -0.87364100    5.60437400   -1.20549000
 C                 -1.23278200    5.05104700    0.18168400
 C                 -2.13725500    3.81207300    0.08125400
 C                 -1.48999300    2.73565200   -0.80438000
 H                 -0.18991500    6.45697800   -1.10591200
 H                  0.73010500    4.22628900   -1.66772100
 H                 -0.03839900    4.91620100   -3.09467300
 H                 -2.06817100    3.54672100   -2.72759200
 H                 -0.64988800    2.49460600   -2.78516500
 H                 -0.30989600    4.78069800    0.71488100
 H                 -1.72990300    5.82111700    0.78461600
 H                 -2.33349400    3.39449200    1.07655600
 H                 -3.10774600    4.10100100   -0.34607000
 H                 -1.78418900    5.98512600   -1.69163100
 H                 -2.09041200   -2.14040400    0.08732700
 H                 -0.56979600    2.38864400   -0.32153400
 H                  2.17316500    2.92263400    4.03897900

112
10a-TSB2          SCF Done:  E(RM06)=-2231.775509
 C                  2.36429800   -1.22105300    1.14468600
 C                  3.04844800   -0.36828700    0.39183700
 C                  2.55460700    3.37334200    1.42677500
 C                  3.34597600    4.32495000    0.76448500
 C                  1.31954800    3.78664700    1.94946000
 C                  2.91808800    5.64751300    0.62842500
 H                  4.30825300    4.02410400    0.35522000
 C                  0.88688000    5.10860500    1.81657000
 H                  0.69434500    3.06472800    2.47134400
 C                  1.68546100    6.04471700    1.15441100
 H                  3.54943300    6.36913100    0.11553500
 H                 -0.07127800    5.40794700    2.23467200
 H                  1.35295600    7.07468300    1.05288300
 C                  3.00299300    1.93199500    1.53597000
 H                  2.54729300    1.46921100    2.42049000
 C                  1.70177500   -2.09899700    1.85283100
 C                  0.52694300   -2.85865300    1.25814600
 H                  0.71774800   -3.93745100    1.42350800
 H                 -0.36860200   -2.61610900    1.85703700
 O                  0.33469700   -2.56102100   -0.09765700
 C                  2.06186600   -2.41633100    3.28907400
 H                  2.91463100   -1.82570100    3.63448200
 H                  1.21054500   -2.21775400    3.95408700
 H                  2.31503900   -3.47981200    3.39290600
 C                  2.62292300    1.10041300    0.29038000
 H                  1.53757300    1.16153200    0.14038100
 H                  3.09724700    1.54534600   -0.59051700
 H                  4.08982200    1.88323000    1.66335100
 C                  6.66193200   -1.89885100    0.90042600
 C                  6.85323700    0.34934800   -0.10490700
 O                  5.43750300    0.39891800   -0.23172700
 O                  5.24858800   -1.82374600    0.74431900
 B                  4.72291200   -0.80842900   -0.08420100
 H                  7.11087200   -2.40159200    0.02813600
 H                  6.85787200   -2.53162300    1.77588600
 H                  7.29656700   -0.04214000   -1.03571200
 H                  7.20714800    1.38150900    0.01468000
 C                  7.31676900   -0.51702900    1.08105000
 C                  8.84424000   -0.66418800    1.03829400
 H                  9.33567800    0.31037100    1.15220800
 H                  9.19950500   -1.31050600    1.85088500
 H                  9.18268100   -1.10106000    0.09030300
 C                  6.88450900    0.11004600    2.41694300
 H                  7.23888200   -0.49477600    3.26152400
 H                  7.30213300    1.11876000    2.52959300
 H                  5.79555000    0.18419000    2.49191100
 H                 -0.65253300   -2.63269300   -0.29000500
 C                  4.35284900   -2.75083300   -1.88718000
 H                  4.50122400   -3.34306700   -0.97645000
 C                  3.04882900   -3.17041000   -2.56186500
 H                  3.10180500   -4.22023200   -2.87560300
 H                  2.19970900   -3.05938700   -1.87726300
 H                  2.86179600   -2.55697600   -3.45238200
 C                  5.56347800   -2.92425600   -2.80266700
 H                  5.44143400   -2.33313100   -3.71855000
 H                  6.48386600   -2.59764700   -2.30526800
 H                  5.68635000   -3.97729300   -3.08490300
 O                  4.25449400   -1.35881800   -1.51554300
 H                  3.24714000   -0.97809600   -0.75118000
 C                 -4.01969400    0.56508700   -0.47492300
 C                 -4.53433200    2.74063400   -0.83452600
 C                 -5.45741400    2.24074200    0.02930800
 N                 -5.12696300    0.91092700    0.23927400
 H                 -4.42640800    3.73048100   -1.24994000
 H                 -6.30238300    2.71472300    0.50399700
 N                 -3.66455200    1.70338300   -1.13264900
 Cu                -3.15367600   -1.15007100   -0.54285400
 C                 -2.92431700    2.17235500   -3.46310600
 C                 -1.70013700    2.25308100   -4.38970100
 C                 -0.64449300    3.23015000   -3.85049400
 C                 -0.23617900    2.87261100   -2.41368500
 C                 -1.45628500    2.79471900   -1.48229600
 C                 -2.49902300    1.80827200   -2.03159900
 H                  0.23694800    3.23069600   -4.50407000
 H                 -1.25375000    1.25267400   -4.48519900
 H                 -2.02094400    2.55111300   -5.39563200
 H                 -3.44061000    3.14236700   -3.45414800
 H                 -3.64104500    1.42811600   -3.83218700
 H                  0.28016100    1.90191100   -2.41367400
 H                  0.47753600    3.60697900   -2.02104300
 H                 -1.15388800    2.48624600   -0.47405000
 H                 -1.91161300    3.79095800   -1.39239700
 H                 -1.05207200    4.25194500   -3.86907300
 C                 -5.86458900    0.44741500    2.57304300
 C                 -6.61476900   -0.55459100    3.46551100
 C                 -8.04335900   -0.80371300    2.95928300
 C                 -8.04438000   -1.25432000    1.49096600
 C                 -7.29603400   -0.25721500    0.59167500
 C                 -5.86805100   -0.02140000    1.10918300
 H                 -8.53987100   -1.55590700    3.58523400
 H                 -6.06367100   -1.50614800    3.48244800
 H                 -6.63296000   -0.18433800    4.49795600
 H                 -6.34884200    1.43141500    2.64294100
 H                 -4.82933200    0.57112900    2.91434600
 H                 -7.56450100   -2.24083200    1.41294500
 H                 -9.07229000   -1.37624200    1.12774300
 H                 -7.25383900   -0.62381200   -0.44154800
 H                 -7.83824500    0.69851900    0.57404300
 H                 -8.62862300    0.12288900    3.05472500
 H                 -2.06568600    0.80217400   -2.03863100
 H                 -5.30779600   -0.96016600    1.04031000
 C                 -2.69135600   -4.03891000   -0.86529900
 H                 -1.81148500   -4.70282100   -0.96414700
 C                 -3.54326300   -4.58268600    0.29042100
 H                 -3.83853800   -5.62757500    0.12429500
 H                 -2.98293800   -4.53008100    1.23162000
 H                 -4.45703400   -3.98280400    0.40520400
 C                 -3.45779900   -4.10255100   -2.19331300
 H                 -4.36612400   -3.48557500   -2.14049100
 H                 -2.83390600   -3.71814600   -3.00917200
 H                 -3.75615700   -5.12971100   -2.44337900
 O                 -2.21668400   -2.74583700   -0.59518600

59
10b-TSB2         SCF Done:  E(RM06)=-1145.390814
 C                 -0.48015000    1.80260000    0.78151700
 C                 -0.12130400    0.89180000   -0.10948300
 C                  3.67388700   -0.05373200   -0.00034100
 C                  4.06866900   -1.17353000   -0.74889500
 C                  4.63008400    0.93901400    0.26213500
 C                  5.37719100   -1.29868300   -1.22079400
 H                  3.34169600   -1.95517300   -0.96000300
 C                  5.94041700    0.81878700   -0.20728100
 H                  4.34444600    1.81299800    0.84428300
 C                  6.31889300   -0.30156100   -0.95158200
 H                  5.66232800   -2.17661100   -1.79552900
 H                  6.66610000    1.59853400    0.01125100
 H                  7.33862300   -0.39858100   -1.31545400
 C                  2.24508300    0.09373000    0.47676500
 H                  2.22025000    0.69430100    1.39494200
 C                 -0.89533000    2.69147000    1.64897600
 C                 -1.35324900    4.06729000    1.21601800
 H                 -2.38905200    4.21513300    1.56532000
 H                 -0.73487000    4.82375000    1.72862600
 O                 -1.25919500    4.19953900   -0.19569700
 C                 -0.95616700    2.40862100    3.13572800
 H                 -0.63174100    1.39003800    3.36392100
 H                 -0.31674800    3.10810700    3.69082500
 H                 -1.98091700    2.53551800    3.50966900
 C                  1.33172200    0.76090300   -0.57650400
 H                  1.73541900    1.75048500   -0.82543600
 H                  1.35372000    0.16271700   -1.49335600
 H                  1.82776400   -0.88974300    0.71773500
 C                 -2.65100700   -1.92427100    1.05228400
 C                 -0.88410400   -2.93316400   -0.34643300
 O                 -0.43330700   -1.62814500   -0.69551100
 O                 -2.17696100   -0.63266900    0.68165600
 B                 -1.24357700   -0.52810100   -0.36629800
 H                 -3.46057100   -2.23378400    0.37149700
 H                 -3.08666000   -1.83314200    2.05553300
 H                 -1.60327700   -3.28828300   -1.10246500
 H                 -0.01343300   -3.59988400   -0.38565300
 C                 -1.54297100   -2.99193500    1.04360600
 C                 -2.16769000   -4.37932000    1.24968000
 H                 -1.39906900   -5.16213300    1.22975400
 H                 -2.67680900   -4.44007100    2.21976400
 H                 -2.90329000   -4.61170700    0.46940200
 C                 -0.51532300   -2.70730500    2.15171100
 H                 -0.98349000   -2.78222800    3.14151800
 H                  0.30919400   -3.43061800    2.11615700
 H                 -0.08931500   -1.70383700    2.05862500
 H                 -1.60455700    5.07687100   -0.42817100
 C                 -3.25827800    0.51895500   -1.76836100
 H                 -3.67198800    0.55178500   -0.75411200
 C                 -3.34327300    1.90512900   -2.40156900
 H                 -4.39041500    2.21641500   -2.49888300
 H                 -2.81994700    2.64787800   -1.78821100
 H                 -2.89270200    1.90121600   -3.40176900
 C                 -3.99631200   -0.54159000   -2.58188700
 H                 -3.60410200   -0.58481400   -3.60523500
 H                 -3.88160000   -1.53415000   -2.13187700
 H                 -5.06791700   -0.31232300   -2.63152000
 O                 -1.86606800    0.13776400   -1.67722100
 H                 -1.01965500    0.92068700   -1.07722400

71
10c-TSB2         SCF Done:  E(RM06) =  -1339.71239767
 C                  0.42931600   -1.32161000    1.13312100
 C                  0.04660300   -0.58666400    0.09613700
 C                 -3.88223700   -0.55461500    0.25730200
 C                 -4.56306500    0.56449200   -0.24638200
 C                 -4.55238100   -1.78797300    0.26586800
 C                 -5.87026900    0.45639700   -0.72686200
 H                 -4.06340100    1.53084300   -0.25715800
 C                 -5.85943800   -1.90199500   -0.21333500
 H                 -4.04397500   -2.66698100    0.65752300
 C                 -6.52398400   -0.77861300   -0.71271600
 H                 -6.37940800    1.33804900   -1.10885800
 H                 -6.36024900   -2.86700400   -0.19266000
 H                 -7.54231200   -0.86404900   -1.08340900
 C                 -2.45321200   -0.44565200    0.74447700
 H                 -2.28216800   -1.17633600    1.54491900
 C                  0.80575100   -1.98055100    2.20238100
 C                  1.37699200   -3.37814200    2.15334700
 H                  2.37258400   -3.37201700    2.62771200
 H                  0.73964900   -4.04009400    2.76393600
 O                  1.45002900   -3.83721200    0.80973400
 C                  0.68026300   -1.36237800    3.58235000
 H                  0.30464900   -0.33801100    3.52255200
 H                 -0.00057800   -1.94976000    4.21311300
 H                  1.65689500   -1.34213600    4.08464100
 C                 -1.41788400   -0.68920900   -0.37655100
 H                 -1.59823500   -1.68238400   -0.81031200
 H                 -1.56231000    0.04159000   -1.17704500
 H                 -2.27416300    0.54644100    1.17464800
 C                  0.69476900    3.10906300    1.13048800
 C                  0.50580300    2.97584400   -1.34107800
 O                  0.29695200    1.58168000   -1.23113200
 O                  0.57363300    1.69466500    1.18430500
 B                  0.86321200    0.98778300   -0.04255400
 H                  1.75867800    3.40063200    1.12756900
 H                  0.25654100    3.51244200    2.05462600
 H                  1.57840700    3.19168200   -1.49085400
 H                 -0.02385400    3.32701000   -2.23842100
 C                  0.00676900    3.74375000   -0.09826500
 C                  0.41304000    5.22036200   -0.20260000
 H                 -0.05315300    5.69634500   -1.07506200
 H                  0.09766500    5.78175300    0.68670100
 H                  1.50019600    5.33527600   -0.30127100
 C                 -1.52104900    3.62852800    0.01895300
 H                 -1.88756800    4.14711200    0.91467100
 H                 -2.01587700    4.07691300   -0.85283000
 H                 -1.83046300    2.58183500    0.08097300
 H                  1.83790500   -4.72738000    0.82587800
 C                  3.34987200    0.87837700    0.71578700
 H                  2.86566800    1.15432500    1.65975400
 C                  4.06381200   -0.46359200    0.89747300
 H                  4.81384300   -0.39730600    1.69552300
 H                  3.35275300   -1.25235400    1.16102400
 H                  4.58453800   -0.75661700   -0.02393300
 C                  4.34129900    1.97392400    0.31541300
 H                  4.82481400    1.72233500   -0.63740200
 H                  3.83621400    2.93797900    0.19394400
 H                  5.12478900    2.09173300    1.07446000
 O                  2.33654400    0.77771300   -0.28779200
 H                  0.88121300   -0.96318700   -0.97642600
 C                  2.38015000   -2.31862900   -2.04039600
 H                  2.69521800   -2.63476300   -1.04141800
 C                  1.37637700   -3.31402000   -2.59829100
 H                  1.86043400   -4.28763400   -2.73418700
 H                  0.53530700   -3.44924100   -1.91152600
 H                  0.99452100   -2.97890100   -3.56939100
 C                  3.58485000   -2.10032400   -2.94504200
 H                  3.26882200   -1.76501900   -3.93939500
 H                  4.26974000   -1.35292400   -2.52779000
 H                  4.13963000   -3.03894500   -3.05586700
 O                  1.68137900   -1.03328800   -1.90552900
 H                  2.26978700   -0.31925900   -1.47235200


95    
11-TSB2  SCF Done:  E(RM06) =  -1860.55613351
 C                  1.06828100   -1.31757500   -1.59615200
 C                  0.87146900   -1.41709600   -0.29629700
 C                  4.48316100   -1.08871300    1.23104200
 C                  4.93733700    0.14659500    1.71851300
 C                  5.01262100   -2.25819500    1.79983900
 C                  5.88596100    0.21431800    2.74185500
 H                  4.54633100    1.06570600    1.28635600
 C                  5.96119200   -2.19667900    2.82300000
 H                  4.67829600   -3.22640900    1.43250800
 C                  6.40202000   -0.95865300    3.29893200
 H                  6.22542900    1.18320900    3.10039400
 H                  6.35963800   -3.11595100    3.24564200
 H                  7.14255800   -0.90872900    4.09317400
 C                  3.42449300   -1.16254900    0.15307100
 H                  3.59248000   -2.04339000   -0.47889200
 C                  1.24449200   -1.33068200   -2.90766600
 C                  1.66111200   -2.58991400   -3.64000700
 H                  0.86115100   -2.87939600   -4.34588600
 H                  2.54940100   -2.36277300   -4.25749200
 O                  1.93466700   -3.64480100   -2.72729700
 C                  1.05421200   -0.12094200   -3.79806900
 H                  0.73016500    0.75165000   -3.22312600
 H                  1.98622500    0.14230900   -4.32036100
 H                  0.30021900   -0.31088900   -4.57624700
 C                  1.99356900   -1.24128800    0.72680600
 H                  1.93786400   -2.08429800    1.43047000
 H                  1.79640700   -0.34808500    1.33717800
 H                  3.49912800   -0.28552600   -0.50270100
 H                  2.15243000   -4.42967900   -3.25551400
 C                 -2.73013600   -1.57637700   -2.30656400
 H                 -1.85062600   -2.09873900   -2.71356000
 C                 -3.93025900   -2.52446200   -2.34973700
 H                 -4.14606800   -2.83740900   -3.37926700
 H                 -3.74011500   -3.42669500   -1.75732300
 H                 -4.82263200   -2.03124400   -1.94416200
 C                 -2.97480200   -0.31686000   -3.13124700
 H                 -3.84160500    0.23303700   -2.74295700
 H                 -2.10440300    0.34788300   -3.09386600
 H                 -3.17026300   -0.56912100   -4.18023900
 O                 -2.45205300   -1.17398100   -0.96019700
 H                 -0.18326400   -2.15559200    0.14176200
 C                 -1.03415700   -4.22810300    0.32756400
 H                 -0.87891300   -4.43311700   -0.75137200
 C                  0.18066000   -4.79701100    1.07552000
 H                  0.27748700   -5.88060700    0.92329600
 H                  1.10652700   -4.32550400    0.72705800
 H                  0.08416700   -4.60808000    2.15289600
 C                 -2.31870700   -4.94709600    0.75721900
 H                 -2.48957200   -4.80509700    1.83255900
 H                 -3.18798500   -4.54383300    0.22432800
 H                 -2.26617400   -6.02577400    0.55708000
 O                 -1.16921100   -2.84504300    0.55610000
 H                 -2.09155700   -1.95997400   -0.42460600
 C                 -1.15291000    1.90207400    0.29871600
 C                 -2.29042000    3.51121200    1.42327700
 C                 -1.19814400    4.09851300    0.86802500
 N                 -0.51500600    3.10258100    0.18649000
 H                 -3.07737300    3.92986900    2.03101700
 H                 -0.86029000    5.12262200    0.89936400
 N                 -2.25029900    2.17348600    1.06165100
 Cu                -0.59388400    0.13372700   -0.37670600
 C                 -3.13620600    0.84764600    2.97162600
 C                 -4.15128200   -0.23354500    3.37630900
 C                 -5.58304100    0.15572100    2.97887400
 C                 -5.67614700    0.48519800    1.48148800
 C                 -4.66993500    1.57587900    1.07936000
 C                 -3.24252500    1.15938000    1.46971800
 H                 -6.27822300   -0.65527900    3.23081900
 H                 -3.88207800   -1.17948100    2.88501700
 H                 -4.08848100   -0.41150300    4.45715900
 H                 -3.32387000    1.76487200    3.54794900
 H                 -2.11482300    0.52204000    3.20506300
 H                 -5.47404000   -0.42296600    0.89583400
 H                 -6.69225700    0.80836100    1.22254100
 H                 -4.71372200    1.76250000   -0.00096000
 H                 -4.93527600    2.51630700    1.58234200
 H                 -5.89686600    1.03353400    3.56347800
 C                  0.51741800    4.25468900   -1.76240200
 C                  1.82150100    4.44762900   -2.55321800
 C                  2.96501800    4.93326900   -1.65010100
 C                  3.16805900    3.99053400   -0.45476200
 C                  1.86858600    3.80283200    0.34459200
 C                  0.73376300    3.31003900   -0.56825000
 H                  3.89389900    5.01551400   -2.22852700
 H                  2.10769700    3.49300300   -3.01809700
 H                  1.65220500    5.15692600   -3.37285200
 H                  0.16598000    5.22894300   -1.39494800
 H                 -0.27170400    3.85053400   -2.40890800
 H                  3.51265300    3.01196500   -0.82015100
 H                  3.95462100    4.37399800    0.20689900
 H                  2.01563500    3.08643700    1.16238700
 H                  1.58089500    4.76003100    0.80122000
 H                  2.73250900    5.94294300   -1.28039900
 H                 -2.98039500    0.26595300    0.89673300
 H                  0.99561000    2.31631000   -0.94671300

89    
12-TSB2  SCF Done:  E(RM06) =  -1830.00961276
 O                 -0.66323700    0.54456900   -1.98475400
 C                  2.31394900   -0.06271500    0.07039400
 C                  4.47109600    0.45967000    0.53941100
 C                  4.41870900   -0.87722400    0.30027600
 N                  3.09453200   -1.17809900    0.01456600
 H                  5.30583100    1.09449200    0.79327100
 H                  5.19965200   -1.62172900    0.30807400
 N                  3.17731700    0.93993700    0.39481900
 Cu                 0.35880300    0.05893800   -0.17763700
 C                  3.05208200    2.84950000    1.98637500
 C                  2.59584300    4.30834800    2.14901700
 C                  3.23717200    5.22281000    1.09458000
 C                  2.96892800    4.70753300   -0.32732500
 C                  3.42550800    3.24969200   -0.49668500
 C                  2.77085500    2.34680500    0.56123200
 H                  2.85816600    6.24701700    1.20265300
 H                  1.50137900    4.35579600    2.05379300
 H                  2.83890900    4.65918400    3.15975300
 H                  4.12952100    2.77775100    2.19143300
 H                  2.54119800    2.20134700    2.70921300
 H                  1.89228400    4.77438900   -0.54074200
 H                  3.47578700    5.34018900   -1.06662200
 H                  3.17340100    2.87953000   -1.49818600
 H                  4.51859600    3.19340700   -0.39595100
 H                  4.32310000    5.26826300    1.26567300
 C                  3.22791800   -3.09210200   -1.57174700
 C                  2.65132800   -4.47805300   -1.90285700
 C                  2.79016300   -5.44585900   -0.71820400
 C                  2.15581400   -4.86457800    0.55424400
 C                  2.73017700   -3.47916900    0.89165900
 C                  2.57739500   -2.52170800   -0.30120400
 H                  2.32832000   -6.41079600   -0.96308700
 H                  1.58818000   -4.37278500   -2.16347800
 H                  3.15380200   -4.88323700   -2.79001700
 H                  4.31337800   -3.17476700   -1.41973200
 H                  3.06996500   -2.39752800   -2.40591900
 H                  1.06892500   -4.77823600    0.41131500
 H                  2.30839000   -5.54302700    1.40289000
 H                  2.22432000   -3.05344300    1.76716200
 H                  3.79475000   -3.57627400    1.14733400
 H                  3.85669400   -5.64393000   -0.53438100
 H                  1.68766200    2.34083400    0.39806500
 H                  1.50969100   -2.36681800   -0.49102400
 C                 -3.96469600   -0.89392200   -1.21555700
 C                 -3.93785600    1.50056700   -0.58696400
 O                 -2.58820300    1.57323000   -1.01032800
 O                 -2.60869900   -0.77971300   -1.60776100
 B                 -1.86541400    0.36174700   -1.20110200
 H                 -4.01831000   -1.24928800   -0.17459600
 H                 -4.42586700   -1.66789900   -1.84502500
 H                 -3.97744700    1.29318500    0.49365600
 H                 -4.38585600    2.49196500   -0.74242000
 C                 -4.74522600    0.42968300   -1.34817300
 C                 -6.13200900    0.27534800   -0.70782600
 H                 -6.70096400    1.21194900   -0.77130100
 H                 -6.71708900   -0.50106200   -1.21768500
 H                 -6.06154900   -0.00135100    0.35149800
 C                 -4.89615900    0.82200500   -2.82734400
 H                 -5.44803500    0.05221100   -3.38246700
 H                 -5.44809200    1.76588000   -2.92659400
 H                 -3.92237700    0.95120400   -3.30877700
 C                 -1.93837600   -1.89576100    2.66809000
 C                 -1.94455700    0.49816500    3.27509000
 O                 -1.64522400    0.80445100    1.90680900
 O                 -1.64224000   -1.51165500    1.31892600
 B                 -1.37186600   -0.19057400    0.97482400
 H                 -0.98962500   -2.12720800    3.17403200
 H                 -2.51924200   -2.82516100    2.62135300
 H                 -0.99747500    0.46571700    3.83321600
 H                 -2.53078100    1.33492200    3.67446100
 C                 -2.70060900   -0.82619700    3.46617800
 C                 -2.69364800   -1.20350000    4.95570100
 H                 -3.21145900   -0.44342900    5.55432900
 H                 -3.20598100   -2.15998500    5.11954400
 H                 -1.67169400   -1.29841100    5.34336800
 C                 -4.15153600   -0.70561400    2.97362700
 H                 -4.68739000   -1.65420800    3.10459600
 H                 -4.69116100    0.06636900    3.53662200
 H                 -4.19495600   -0.43985600    1.91433400
 C                 -0.72131700    0.67466200   -3.41482600
 H                 -1.64838600    0.20003700   -3.76055800
 C                  0.46592000   -0.07163600   -4.01561000
 H                  0.45850000   -0.00105600   -5.11024400
 H                  1.41095000    0.35214400   -3.65194200
 H                  0.43626400   -1.13156600   -3.73850500
 C                 -0.73491200    2.15331800   -3.80249300
 H                 -1.58491900    2.66098800   -3.33702200
 H                  0.18591900    2.64605300   -3.46445900
 H                 -0.80759600    2.27283600   -4.89125200

107    
13-TSB2  SCF Done:  E(RM06) =  -2215.62649534
 C                 -0.28169600    0.41033400   -1.74912400
 C                  0.23661500    1.39817500   -0.87224300
 C                  4.09712900    2.06421900   -0.90564400
 C                  4.99813700    1.07771700   -1.33604200
 C                  4.55502600    3.01665100    0.01968900
 C                  6.31185000    1.04209400   -0.86126900
 H                  4.66532200    0.33316600   -2.05657100
 C                  5.86672800    2.98575900    0.49828600
 H                  3.87406700    3.79297400    0.36314300
 C                  6.75190900    1.99694900    0.05906100
 H                  6.99289700    0.27107800   -1.21415100
 H                  6.19971300    3.73712100    1.21054500
 H                  7.77447700    1.97349400    0.42731700
 C                  2.66212900    2.07798300   -1.38410600
 H                  2.59544400    1.60265800   -2.37083000
 C                 -0.95772700    0.45389100   -2.92204300
 C                 -1.87144600   -0.62159900   -3.44332100
 H                 -1.60203700   -0.87044700   -4.48610400
 H                 -1.79245100   -1.52931600   -2.84514500
 O                 -3.23167500   -0.12692000   -3.42571700
 C                  1.69074300    1.34851600   -0.41170800
 H                  2.03483400    0.31265600   -0.31756100
 H                  1.78911500    1.82410600    0.57120200
 H                  2.32020200    3.11407800   -1.49990300
 C                 -0.91321800    1.69750200   -3.78583900
 H                 -0.08380000    2.35330100   -3.50493300
 H                 -0.80724700    1.43194200   -4.84887700
 H                 -1.84110200    2.27623100   -3.69270300
 C                 -1.19755900   -1.14521600    1.69951100
 C                 -1.34029900   -1.75512600    3.87802700
 C                 -2.59673000   -1.79412100    3.36215800
 N                 -2.49114400   -1.41711500    2.03102300
 H                 -0.98343800   -1.97103100    4.87306400
 H                 -3.53713800   -2.05047300    3.82470400
 N                 -0.49816500   -1.35686400    2.84842200
 Cu                -0.58644800   -0.64923400   -0.10945300
 C                  1.30296800   -0.04744900    3.95928800
 C                  2.82451300    0.15222200    4.04970800
 C                  3.54629900   -1.15458800    4.41130300
 C                  3.18484000   -2.28128500    3.43180000
 C                  1.66411900   -2.48738600    3.34209700
 C                  0.95888400   -1.17301500    2.97006600
 H                  4.63214500   -0.99589200    4.41957300
 H                  3.19818100    0.51911300    3.08306500
 H                  3.04938400    0.93117300    4.78895500
 H                  0.90712600   -0.30336900    4.95236500
 H                  0.80954500    0.87952200    3.64229700
 H                  3.57389800   -2.03324500    2.43372100
 H                  3.66627100   -3.22014700    3.73288000
 H                  1.42066700   -3.25536500    2.59759800
 H                  1.28549600   -2.84324400    4.31059600
 H                  3.26326300   -1.45582400    5.43104300
 C                 -4.23941000   -2.69950900    0.80700400
 C                 -5.37713900   -2.58292500   -0.22019200
 C                 -6.43459100   -1.55995700    0.22110200
 C                 -5.79941000   -0.19148700    0.50985000
 C                 -4.66249800   -0.30096800    1.53875200
 C                 -3.61138100   -1.32289500    1.07790400
 H                 -7.20913700   -1.46098400   -0.55013800
 H                 -4.95597500   -2.27420700   -1.18804200
 H                 -5.83631700   -3.56729200   -0.37528500
 H                 -4.63270600   -3.11157300    1.74716000
 H                 -3.46471400   -3.38915700    0.44935100
 H                 -5.39917500    0.22743000   -0.42446000
 H                 -6.55733900    0.51397100    0.87277000
 H                 -4.18163500    0.67341100    1.68915700
 H                 -5.07519100   -0.61322700    2.50855900
 H                 -6.93768700   -1.92638300    1.12844700
 H                  1.28511500   -0.87182800    1.96995100
 H                 -3.15474000   -0.95878400    0.15106000
 H                 -3.77076300   -0.79684000   -3.87833500
 C                  0.67566500   -3.72102300   -3.03864900
 C                  2.69639100   -2.66978000   -2.11332300
 O                  1.84318200   -1.74900200   -1.41149000
 O                 -0.12160600   -2.80729300   -2.26533600
 B                  0.46872400   -1.81006800   -1.51830300
 H                  0.83176000   -3.28965400   -4.03737000
 H                  0.08464900   -4.63627800   -3.15740700
 H                  2.99095600   -2.20472200   -3.06435200
 H                  3.60107900   -2.79306100   -1.50697700
 C                  2.02718300   -4.02574100   -2.37824900
 C                  2.89671900   -4.84315900   -3.34490600
 H                  3.88357000   -5.04266400   -2.90905800
 H                  2.42981700   -5.81080200   -3.56681300
 H                  3.04851800   -4.31631300   -4.29501600
 C                  1.82798000   -4.80368700   -1.06532900
 H                  1.33448700   -5.76475900   -1.25584100
 H                  2.79375200   -5.00976900   -0.58776900
 H                  1.21200500   -4.24802300   -0.35047300
 C                 -2.73315500    3.82157900   -0.34148900
 C                 -0.78320000    4.63610800    0.91867800
 O                 -0.03046800    3.54107000    0.40514800
 O                 -1.93924500    2.74786300   -0.83594400
 B                 -0.62384500    2.59093900   -0.42348000
 H                 -3.26093500    3.48950700    0.56640000
 H                 -3.49516300    4.04036900   -1.10033600
 H                 -1.20804900    4.35152300    1.89388000
 H                 -0.08127800    5.46134400    1.09599500
 C                 -1.91274400    5.08193100   -0.02328900
 C                 -2.80390200    6.10609700    0.69328900
 H                 -2.23279500    7.00430800    0.95977200
 H                 -3.63466200    6.42074200    0.04934500
 H                 -3.23141800    5.69382500    1.61587800
 C                 -1.33637000    5.69674200   -1.31093800
 H                 -2.14272900    5.99565900   -1.99221900
 H                 -0.74162900    6.58974900   -1.08132200
 H                 -0.69035500    4.99442300   -1.84737000

107    
11-IMB2  SCF Done:  E(RM06) =  -2215.69230809
 C                  0.49140000   -1.71379300   -1.13794000
 C                  0.78955500   -0.24319000   -1.21517100
 C                  4.72033100    0.00304800   -1.18075600
 C                  5.46551600   -0.97184500   -0.49788500
 C                  5.28703800    1.28004900   -1.32848300
 C                  6.73065900   -0.68387300    0.02065200
 H                  5.04749300   -1.96939800   -0.37808200
 C                  6.55108500    1.57388200   -0.81239300
 H                  4.72991700    2.04913700   -1.86014900
 C                  7.27929800    0.59192100   -0.13418900
 H                  7.28999200   -1.45791500    0.54119200
 H                  6.97035100    2.56876100   -0.94420600
 H                  8.26502000    0.81769700    0.26493100
 C                  3.33149400   -0.29591500   -1.69666100
 H                  3.23833500   -1.36853100   -1.90825300
 C                 -0.02355700   -2.49468400   -2.14140700
 C                 -0.49809800   -3.90418200   -1.89677300
 H                 -0.01050100   -4.60225100   -2.59994400
 H                 -0.26849300   -4.24866800   -0.88138000
 O                 -1.92873600   -3.95652600   -2.11450200
 C                  2.20123300    0.11358100   -0.70912800
 H                  2.41157200   -0.37166800    0.25674300
 H                  2.28913500    1.19183700   -0.53257600
 H                  3.16105800    0.23626600   -2.64039400
 C                 -0.19689900   -2.06317700   -3.57778100
 H                  0.52934800   -1.28976000   -3.84968100
 H                 -0.04827400   -2.92491000   -4.24504500
 H                 -1.18924700   -1.65205600   -3.79542500
 C                 -2.04490400    1.00590700    1.35470100
 C                 -3.18996200    2.08316400    2.98796000
 C                 -4.02981500    1.16614600    2.43765100
 N                 -3.31443300    0.51991500    1.44093100
 H                 -3.35118500    2.79283800    3.78472500
 H                 -5.05740300    0.93009700    2.66718200
 N                 -1.98297900    1.97094900    2.31381400
 Cu                -0.62262200    0.37662400    0.15484200
 C                 -1.03003700    4.27215400    2.31636700
 C                  0.24852600    5.08975100    2.56190600
 C                  0.80643300    4.85673800    3.97389700
 C                  1.03426600    3.36201000    4.24403200
 C                 -0.24256300    2.54073500    4.00177100
 C                 -0.77947500    2.77898300    2.58134200
 H                  1.74436000    5.41097200    4.10539300
 H                  1.00765600    4.80345000    1.81948700
 H                  0.04001000    6.15503300    2.40290600
 H                 -1.82719700    4.63213500    2.98196100
 H                 -1.38314600    4.40647000    1.28628000
 H                  1.83144000    2.99095600    3.58359800
 H                  1.38155400    3.20711400    5.27310800
 H                 -0.04683800    1.47037400    4.14312900
 H                 -1.00911900    2.83012200    4.73454800
 H                  0.09731900    5.25562000    4.71444800
 C                 -4.09821200   -1.84507500    1.38973000
 C                 -4.59680800   -2.97013400    0.46716800
 C                 -5.84054700   -2.54007200   -0.32534600
 C                 -5.58087200   -1.24560600   -1.11046100
 C                 -5.08221800   -0.11721000   -0.19286100
 C                 -3.83384600   -0.56313900    0.58386800
 H                 -6.14603300   -3.34073900   -1.01107900
 H                 -3.79469700   -3.24290300   -0.23301500
 H                 -4.81599500   -3.86403400    1.06530700
 H                 -4.84995000   -1.64008600    2.16541000
 H                 -3.17702400   -2.14767900    1.90243700
 H                 -4.82678200   -1.43700600   -1.88687800
 H                 -6.49240300   -0.92168700   -1.62835500
 H                 -4.84820700    0.78118300   -0.77760800
 H                 -5.87727500    0.15412800    0.51589600
 H                 -6.67961600   -2.38204900    0.36895400
 H                 -0.04065400    2.41190300    1.86027100
 H                 -3.02708100   -0.76012000   -0.12923500
 H                 -2.18290400   -4.89455300   -2.09226200
 C                  0.58404600   -2.63394700    2.65827400
 C                  2.02652300   -4.21604200    1.42577900
 O                  1.76155300   -3.47683300    0.22577400
 O                  0.32554100   -1.97448900    1.41013500
 B                  0.86965500   -2.42845800    0.22916300
 H                 -0.22941700   -3.35045600    2.83600500
 H                  0.53123500   -1.86966900    3.44210700
 H                  1.30864200   -5.04624500    1.48337600
 H                  3.02772400   -4.64917500    1.32064800
 C                  1.93937600   -3.35711300    2.69679600
 C                  1.98431000   -4.27169500    3.93050200
 H                  2.93507300   -4.81667300    3.97748400
 H                  1.89185200   -3.68615700    4.85358800
 H                  1.17244300   -5.00915500    3.91604100
 C                  3.10081700   -2.34946300    2.75376200
 H                  3.02693400   -1.72316400    3.65138700
 H                  4.06389300   -2.87352600    2.78808100
 H                  3.11595000   -1.68575900    1.88402300
 C                 -1.72439800    1.65105100   -3.49092300
 C                  0.28147200    3.03027600   -3.15768200
 O                  0.90004200    1.93730400   -2.49076900
 O                 -1.08382100    0.59690500   -2.78436100
 B                  0.18157200    0.76652200   -2.20848300
 H                 -2.33146200    2.23925000   -2.78311700
 H                 -2.41593400    1.19175800   -4.20946000
 H                 -0.21699400    3.67532100   -2.41532500
 H                  1.07929300    3.62535700   -3.62170900
 C                 -0.74123600    2.58518600   -4.21442100
 C                 -1.49719900    3.80818400   -4.75167500
 H                 -0.81228300    4.50494200   -5.25131700
 H                 -2.25663100    3.50837100   -5.48497400
 H                 -2.00490000    4.35543900   -3.94722800
 C                 -0.03949200    1.84983600   -5.36888800
 H                 -0.77011900    1.50273100   -6.11019000
 H                  0.66821500    2.51517800   -5.87941300
 H                  0.51768100    0.97749800   -5.01358400

107   
14-TSB2  SCF Done:  E(RM06) =  -2215.65754310
 C                  0.42998800   -0.36522400   -2.02968500
 C                  0.63901400    0.74908100   -1.18076900
 C                  4.37593300    1.68245400   -0.44041200
 C                  5.50416900    0.89269500   -0.70805600
 C                  4.46941500    2.63869600    0.58556800
 C                  6.68549700    1.04653100    0.02381900
 H                  5.45804000    0.15459400   -1.50584900
 C                  5.64586900    2.79553000    1.32082500
 H                  3.61149400    3.27192400    0.80152000
 C                  6.76059000    1.99795500    1.04326600
 H                  7.54767300    0.42503700   -0.20655800
 H                  5.69539400    3.54539900    2.10694500
 H                  7.67851000    2.12146600    1.61241000
 C                  3.08762300    1.50555100   -1.21543000
 H                  3.27922300    0.91995400   -2.12267300
 C                 -0.48856000   -0.47290500   -3.14057700
 C                 -1.08915200   -1.73129400   -3.27270600
 H                 -1.82248100   -1.88858700   -4.06200000
 H                 -0.52744000   -2.63284100   -3.02688000
 O                 -2.16899700   -1.87099300   -1.73162600
 C                  1.95859300    0.81116000   -0.40329200
 H                  2.30218500   -0.19415300   -0.12445400
 H                  1.83064300    1.36572300    0.53282500
 H                  2.71493800    2.48535800   -1.53640800
 C                 -1.08442900    0.70076900   -3.88618000
 H                 -0.35316200    1.51474700   -3.98684600
 H                 -1.36983400    0.39173800   -4.90175600
 H                 -1.97054000    1.14164200   -3.41228700
 C                 -1.94474100   -0.66012600    1.47773400
 C                 -2.32790300   -0.56492200    3.71598900
 C                 -3.52962400   -0.72836700    3.10471500
 N                 -3.27848000   -0.78965800    1.74225500
 H                 -2.07930300   -0.47896400    4.76236800
 H                 -4.52206900   -0.80615100    3.52070300
 N                 -1.37350800   -0.52303200    2.71008500
 Cu                -1.10700300   -0.68959900   -0.33605200
 C                  0.40647000    0.89228800    3.72271200
 C                  1.92001000    1.01767200    3.96294500
 C                  2.49037800   -0.22675300    4.65930000
 C                  2.15204800   -1.50481700    3.87783700
 C                  0.63878300   -1.63998400    3.64664400
 C                  0.07551500   -0.39235700    2.94476100
 H                  3.57755700   -0.12953400    4.77274100
 H                  2.43019200    1.15845700    2.99984900
 H                  2.12248900    1.91638400    4.55907400
 H                 -0.11348000    0.87784400    4.69078400
 H                  0.03048500    1.76063000    3.16719200
 H                  2.66553200   -1.48276800    2.90573500
 H                  2.52362100   -2.38954000    4.41007500
 H                  0.41692000   -2.52758800    3.04102400
 H                  0.13182600   -1.77298400    4.61293000
 H                  2.07196900   -0.30080900    5.67428600
 C                 -5.12897900   -2.25922400    0.96575200
 C                 -6.18861100   -2.45773200   -0.13016400
 C                 -7.10688800   -1.23286500   -0.25488600
 C                 -6.29490500    0.04967300   -0.48892000
 C                 -5.22899900    0.25320500    0.60008900
 C                 -4.31584100   -0.97913800    0.70890300
 H                 -7.82462000   -1.38009500   -1.07209900
 H                 -5.68440600   -2.63292900   -1.09128800
 H                 -6.77794300   -3.35790500    0.08570000
 H                 -5.62760800   -2.19484400    1.94317300
 H                 -4.44994200   -3.12061400    1.00614100
 H                 -5.79992600   -0.00877700   -1.46896400
 H                 -6.95913300    0.92253800   -0.52316000
 H                 -4.62016500    1.13874200    0.37939900
 H                 -5.72110300    0.43082000    1.56744400
 H                 -7.69685900   -1.12632800    0.66787700
 H                  0.51269700   -0.32263500    1.94467600
 H                 -3.75923200   -1.10613000   -0.22599600
 H                 -2.11784300   -2.80468100   -1.45207500
 C                  1.83085100   -3.74693500   -0.65400000
 C                  3.02261300   -3.18328400   -2.74653900
 O                  2.29146600   -1.94877300   -2.78794900
 O                  1.13768000   -2.49327200   -0.76167000
 B                  1.34033500   -1.66536800   -1.84203200
 H                  1.19962700   -4.52226700   -1.10922900
 H                  1.91911200   -3.97303700    0.41435500
 H                  2.48469300   -3.91572800   -3.36386300
 H                  3.99253600   -2.99689200   -3.22128400
 C                  3.21373400   -3.73213600   -1.32333100
 C                  3.74735600   -5.17056300   -1.40557400
 H                  4.72379600   -5.19555700   -1.90470900
 H                  3.87632700   -5.59660400   -0.40301000
 H                  3.06583500   -5.82315200   -1.96481900
 C                  4.19820600   -2.85745100   -0.52782600
 H                  4.31156000   -3.23528700    0.49578800
 H                  5.18817300   -2.86508300   -1.00009800
 H                  3.86897100   -1.81619100   -0.46368200
 C                 -2.36868900    3.22986600   -1.08578900
 C                 -0.37004500    4.32149800   -0.15812500
 O                  0.38446000    3.15140500   -0.47688600
 O                 -1.57220600    2.07266300   -1.34753100
 B                 -0.22580000    2.03796200   -1.03579200
 H                 -2.84772700    3.10628900   -0.10377200
 H                 -3.16269200    3.25454200   -1.84180600
 H                 -0.72854000    4.23978100    0.87876500
 H                  0.31936400    5.17338700   -0.20361300
 C                 -1.56002300    4.53587300   -1.10489300
 C                 -2.43426100    5.68323200   -0.57882300
 H                 -1.87205300    6.62506300   -0.55867200
 H                 -3.31022700    5.83377300   -1.22189600
 H                 -2.79354000    5.48355600    0.43839500
 C                 -1.07092300    4.85814300   -2.52811700
 H                 -1.92079100    4.98927100   -3.20906500
 H                 -0.48730400    5.78704800   -2.53462300
 H                 -0.43681100    4.06416200   -2.93580100

88    
15-TSB2    SCF Done:  E(RM06) =  -1843.20763185
 C                 -2.19002000    0.39704400    2.12801700
 C                 -2.82073200   -0.08791600    1.07193500
 C                 -6.64213500    0.07280000    0.32009800
 C                 -7.13594800   -0.73941200   -0.71246700
 C                 -7.52168200    0.44386400    1.34883400
 C                 -8.46535000   -1.16808500   -0.71845600
 H                 -6.47076800   -1.03457000   -1.52156200
 C                 -8.85208500    0.01783700    1.34812700
 H                 -7.15925700    1.07722600    2.15612600
 C                 -9.32931800   -0.79090400    0.31330700
 H                 -8.82738500   -1.79348400   -1.53104400
 H                 -9.51654900    0.32094800    2.15379700
 H                -10.36500900   -1.12108200    0.30894500
 C                 -5.19131300    0.50272100    0.34517800
 H                 -5.09975100    1.47775900    0.83979800
 C                 -1.07400200    0.28253100    2.82489400
 C                 -0.41236900   -1.05029100    2.42816500
 H                  0.55449800   -1.16837800    2.94117100
 H                 -1.04600700   -1.90341800    2.71440000
 O                 -0.22466600   -1.04629300    1.01294700
 C                 -0.31474400    1.33831300    3.57691700
 H                 -0.84731400    2.29557300    3.57911000
 H                 -0.13662700    1.05062500    4.62361900
 H                  0.67594700    1.50054200    3.12430700
 C                 -4.27612900   -0.51056900    1.08259900
 H                 -4.64387500   -0.62378800    2.11182800
 H                 -4.36730600   -1.48465700    0.58788600
 H                 -4.82313700    0.63090000   -0.68039000
 C                 -0.56852300   -0.01275700   -2.12890700
 C                 -1.46148900   -2.28173800   -1.74906700
 O                 -2.17298200   -1.79446600   -0.62450800
 O                 -1.23433400    0.42065700   -0.94901100
 B                 -1.78884900   -0.54900200   -0.08565200
 H                  0.46939200   -0.29905900   -1.88574200
 H                 -0.51400000    0.84881500   -2.80841300
 H                 -0.48001600   -2.66918000   -1.43091000
 H                 -2.03037100   -3.12676200   -2.16072800
 C                 -1.26056400   -1.19921000   -2.82556200
 C                 -0.35177000   -1.73806900   -3.93885300
 H                 -0.81253500   -2.59892200   -4.43997100
 H                 -0.16634200   -0.97167100   -4.70245800
 H                  0.62072300   -2.06154400   -3.54561300
 C                 -2.61426300   -0.76782800   -3.41370600
 H                 -2.47961800    0.01365800   -4.17256100
 H                 -3.11990400   -1.61629300   -3.89265500
 H                 -3.27883900   -0.37422600   -2.63878000
 C                  3.17877500    0.42313800    0.09278800
 C                  5.41683000    0.56416500   -0.22030400
 C                  4.90082400    1.81044800   -0.39107700
 N                  3.53256000    1.70571300   -0.19621800
 H                  6.43456800    0.21153600   -0.28316000
 H                  5.38666900    2.74346400   -0.63068300
 N                  4.35050700   -0.27099900    0.07355400
 Cu                 1.42473700   -0.27413400    0.48593200
 C                  4.99037400   -2.47607100   -0.88950600
 C                  5.05729900   -3.98588700   -0.60829900
 C                  5.88526000   -4.29067500    0.64893300
 C                  5.35608100   -3.51792600    1.86627400
 C                  5.28767100   -2.00667000    1.59281000
 C                  4.45239500   -1.71918700    0.33515900
 H                  5.87712400   -5.36863800    0.85382100
 H                  4.03687200   -4.37363100   -0.47471500
 H                  5.47800300   -4.50304700   -1.47944800
 H                  5.99514200   -2.10545100   -1.13540700
 H                  4.34953500   -2.27155800   -1.75627500
 H                  4.35062600   -3.88414000    2.12005000
 H                  5.98827200   -3.70396900    2.74321200
 H                  4.85171900   -1.47775300    2.44961300
 H                  6.30397900   -1.61302900    1.45266400
 H                  6.93402300   -4.01135500    0.46922600
 C                  2.87270200    3.91199500    0.75008200
 C                  1.84797800    5.05367400    0.65151200
 C                  1.78990000    5.63980600   -0.76697200
 C                  1.51236400    4.54765000   -1.81060000
 C                  2.53324200    3.40191300   -1.71815400
 C                  2.57530300    2.82421000   -0.29426700
 H                  1.01844700    6.41817400   -0.82201600
 H                  0.85475500    4.67172800    0.92813500
 H                  2.09843000    5.83514800    1.37953600
 H                  3.88241700    4.31255600    0.58343000
 H                  2.86246700    3.46809100    1.75333100
 H                  0.50203400    4.14339200   -1.65332400
 H                  1.52734400    4.97122000   -2.82246300
 H                  2.28393100    2.60394000   -2.42853500
 H                  3.53081000    3.77585300   -1.98796900
 H                  2.74842200    6.12808800   -0.99771100
 H                  3.41941100   -2.03531900    0.51851700
 H                  1.60291700    2.37492300   -0.06714400

88    
13-IMB2  SCF Done:  E(RM06) =  -1843.22730036
 C                 -0.76472100   -0.05660500    1.77806100
 C                 -1.65261600    0.67286500    0.99064400
 C                 -1.07732200    2.99917700   -2.06165400
 C                 -2.01956700    4.03867400   -2.12273700
 C                  0.15797400    3.18486300   -2.69871200
 C                 -1.73533600    5.22680600   -2.79791300
 H                 -2.98531900    3.90912700   -1.63857700
 C                  0.44726600    4.37265200   -3.37667400
 H                  0.89805700    2.38729400   -2.66935100
 C                 -0.49885300    5.39865800   -3.42805800
 H                 -2.48088100    6.01737200   -2.83659400
 H                  1.41026600    4.49396900   -3.86692900
 H                 -0.27733100    6.32238300   -3.95658500
 C                 -1.38782600    1.72614800   -1.30473700
 H                 -0.72337000    0.92189000   -1.64420300
 C                 -1.13769300   -0.51203400    3.00400000
 C                 -2.45806400    0.00646500    3.56521500
 H                 -3.00476600   -0.89585800    3.89818200
 H                 -2.29312100    0.61672400    4.46906400
 O                 -3.22910100    0.73000100    2.65626000
 C                 -0.39273600   -1.51061100    3.84413600
 H                  0.52102900   -1.84861900    3.34442600
 H                 -0.11193000   -1.09422700    4.82335600
 H                 -1.01863900   -2.39076300    4.05103100
 C                 -1.23052400    1.89496800    0.23229400
 H                 -0.19925000    2.19161600    0.46886400
 H                 -1.90094400    2.70832200    0.54129800
 H                 -2.41781400    1.41057500   -1.49903600
 C                 -4.85594000   -1.48506500    1.20372400
 C                 -5.48377300    0.83010000    0.58334900
 O                 -4.11245700    1.14045300    0.45186800
 O                 -3.49454400   -1.14053000    1.05062500
 B                 -3.21757900    0.28156700    1.20522600
 H                 -5.17813300   -1.34675300    2.25254200
 H                 -4.96401400   -2.55635100    0.97502600
 H                 -5.83874500    1.07100800    1.60147300
 H                 -6.04655400    1.47090500   -0.11259000
 C                 -5.78894400   -0.65632300    0.29242300
 C                 -7.25332800   -0.96090800    0.63381300
 H                 -7.93682300   -0.36275800    0.01660100
 H                 -7.49021300   -2.01847100    0.45649900
 H                 -7.47694700   -0.74165200    1.68598000
 C                 -5.51299900   -0.97999000   -1.18436900
 H                 -5.71635900   -2.03766300   -1.39967600
 H                 -6.14977600   -0.37720300   -1.84578400
 H                 -4.46930600   -0.77774500   -1.44139200
 C                  2.57014800   -1.01910500   -0.06184800
 C                  4.04720800   -2.07254700   -1.41772000
 C                  4.72177700   -1.08775200   -0.76612000
 N                  3.80368100   -0.45542300    0.05757000
 H                  4.38823800   -2.79299700   -2.14477700
 H                  5.75811200   -0.79293200   -0.82154100
 N                  2.73530200   -2.01592300   -0.97430500
 Cu                 0.92112500   -0.50764000    0.85814000
 C                  1.34865900   -2.72551400   -2.91780000
 C                  0.19330200   -3.64021800   -3.35531000
 C                  0.47449300   -5.11106000   -3.01356300
 C                  0.79194700   -5.28582900   -1.52104000
 C                  1.94865400   -4.37545000   -1.07819800
 C                  1.64793200   -2.90750800   -1.42109200
 H                 -0.38524600   -5.73356000   -3.29178700
 H                 -0.73020500   -3.32045300   -2.85128700
 H                  0.01993300   -3.52289100   -4.43213000
 H                  2.24858000   -2.96637300   -3.50078000
 H                  1.10586100   -1.67432600   -3.11697300
 H                 -0.10281000   -5.04630100   -0.92843500
 H                  1.04318600   -6.33099100   -1.30206400
 H                  2.12492400   -4.47052900    0.00053800
 H                  2.87276800   -4.68514700   -1.58597700
 H                  1.32794600   -5.46591600   -3.61026200
 C                  5.10781500    0.28495700    2.04630300
 C                  5.37938800    1.47117700    2.98535200
 C                  5.85168600    2.71089500    2.21112200
 C                  4.85705100    3.08889500    1.10325400
 C                  4.58440000    1.90636700    0.15998900
 C                  4.10388500    0.67926300    0.95081100
 H                  5.98940900    3.55486600    2.89868900
 H                  4.45744900    1.71454200    3.53325600
 H                  6.12418700    1.18144000    3.73675900
 H                  6.04894700   -0.03563300    1.57791300
 H                  4.71742900   -0.57255400    2.60846700
 H                  3.91025100    3.41263000    1.55948300
 H                  5.23354100    3.94100100    0.52410700
 H                  3.83121500    2.17602500   -0.59067400
 H                  5.50576600    1.65128000   -0.38163700
 H                  6.83470800    2.50581200    1.76188900
 H                  0.77389700   -2.58256400   -0.84564800
 H                  3.14396800    0.91774400    1.42251200

88    
16-TSB2    SCF Done:  E(RM06) =  -1843.22752169
 C                 -0.44929500   -0.96293100    1.71770400
 C                 -1.08518000   -1.17212400    0.54185000
 C                 -4.93456600   -0.59270600    0.77256100
 C                 -5.44372400    0.54381100    1.41971100
 C                 -5.71022500   -1.18223500   -0.23848300
 C                 -6.68692500    1.07656500    1.06956500
 H                 -4.86147700    1.01057100    2.21213600
 C                 -6.95331900   -0.65337100   -0.59299800
 H                 -5.33458400   -2.06790900   -0.74687400
 C                 -7.44683300    0.47961700    0.06009500
 H                 -7.06409700    1.95454200    1.58869800
 H                 -7.53906300   -1.12936900   -1.37582800
 H                 -8.41596100    0.89022000   -0.21185400
 C                 -3.57328300   -1.14890300    1.12511900
 H                 -3.56669600   -2.23766000    1.01638000
 C                  0.01190600   -1.74464600    2.69117400
 C                 -0.50236800   -3.19845400    2.55338700
 H                  0.40354800   -3.82234400    2.66500500
 H                 -1.18277000   -3.47622900    3.37411800
 O                 -1.13984400   -3.47543600    1.34339900
 C                  1.07925200   -1.46149600    3.70910100
 H                  1.37631300   -0.40733200    3.69393800
 H                  0.74457200   -1.69971800    4.72955400
 H                  1.97806300   -2.07042200    3.52735600
 C                 -2.44601900   -0.56940800    0.22847600
 H                 -2.70570800   -0.75693800   -0.81912400
 H                 -2.42165200    0.52065700    0.36356100
 H                 -3.33707900   -0.92594200    2.17265500
 C                  1.84261200    1.73732300   -0.02328000
 C                  2.73150000    3.73633600   -0.60281400
 C                  3.76307900    2.87549900   -0.39208700
 N                  3.20088600    1.65921100   -0.03974100
 H                  2.73352100    4.77579900   -0.89169700
 H                  4.82849500    3.02924500   -0.46299000
 N                  1.56643000    3.02336600   -0.37277600
 Cu                 0.53857800    0.33932200    0.46096600
 C                 -0.03929600    4.68886900    0.54669600
 C                 -1.47599100    5.22541000    0.43993300
 C                 -1.80132400    5.69310300   -0.98645000
 C                 -1.54117200    4.57969700   -2.01201600
 C                 -0.10419700    4.04273400   -1.91186600
 C                  0.20096000    3.57143600   -0.48111500
 H                 -2.84578000    6.02400200   -1.04582900
 H                 -2.17988300    4.43250200    0.73202500
 H                 -1.61464900    6.04641100    1.15402900
 H                  0.67174200    5.50686900    0.36569200
 H                  0.15745800    4.30608100    1.55593300
 H                 -2.24788600    3.75465300   -1.84087300
 H                 -1.72588600    4.94472000   -3.02976100
 H                  0.04911700    3.21215200   -2.61208800
 H                  0.60230500    4.83680500   -2.19098400
 H                 -1.17888100    6.56600200   -1.23295200
 C                  4.77909900   -0.04748100   -0.92855000
 C                  5.55654700   -1.32843400   -0.58475500
 C                  6.44519100   -1.13760500    0.65331300
 C                  5.62768700   -0.63955100    1.85430700
 C                  4.85457800    0.64553500    1.51766000
 C                  3.96461700    0.43791800    0.28163200
 H                  6.94903500   -2.07944100    0.90433600
 H                  4.84381300   -2.14440400   -0.39720300
 H                  6.16127500   -1.63224900   -1.44806900
 H                  5.48473600    0.73931300   -1.22976900
 H                  4.10543200   -0.21964400   -1.77693100
 H                  4.91554000   -1.42027500    2.15865200
 H                  6.28226200   -0.45825000    2.71569200
 H                  4.23395600    0.95823600    2.36662200
 H                  5.56669200    1.45870900    1.31974400
 H                  7.23570700   -0.40753500    0.42446900
 H                 -0.45258000    2.72536200   -0.24070800
 H                  3.20218400   -0.31184300    0.51811800
 C                 -1.16426200   -2.88043700   -2.25501900
 C                  1.15970500   -2.69061200   -1.43693600
 O                  0.71504600   -3.05281700   -0.15218200
 O                 -1.57964600   -3.25141600   -0.96159500
 B                 -0.69524600   -2.83291700    0.10521400
 H                 -1.24654100   -1.78423800   -2.39080500
 H                 -1.85106800   -3.34399300   -2.97882400
 H                  1.15870500   -1.58681400   -1.54989200
 H                  2.20374900   -3.02119500   -1.54671200
 C                  0.29148700   -3.29559000   -2.56118000
 C                  0.72152900   -2.72188000   -3.91730700
 H                  1.76521800   -2.97801700   -4.14249400
 H                  0.10180500   -3.12099100   -4.73091300
 H                  0.63492000   -1.62731600   -3.93977100
 C                  0.41927700   -4.82704800   -2.56677900
 H                 -0.21108900   -5.27084600   -3.34889400
 H                  1.45582400   -5.13470100   -2.75935100
 H                  0.11287400   -5.24734200   -1.60484700

88    
14-IMB2  SCF Done:  E(RM06) =  -1843.25880797
 C                 -0.74196500    0.90360500    2.16533700
 C                 -0.27651500    1.17567800    0.97186200
 C                 -0.13081600    4.57741800   -0.94702400
 C                 -0.18109500    4.51675300   -2.34865500
 C                 -0.56441100    5.75609400   -0.32059000
 C                 -0.64972000    5.59637000   -3.10086400
 H                  0.15665600    3.61429500   -2.85480300
 C                 -1.03391700    6.83913100   -1.06765700
 H                 -0.52930700    5.82514000    0.76485800
 C                 -1.07880800    6.76313600   -2.46223800
 H                 -0.67514700    5.52823500   -4.18589100
 H                 -1.36103500    7.74360800   -0.56027600
 H                 -1.44056400    7.60598300   -3.04575100
 C                  0.34274800    3.39155700   -0.13499000
 H                  0.78791600    3.73999300    0.80583900
 C                 -1.15940900    0.57810600    3.37990000
 C                 -2.30341500   -0.39259400    3.62714200
 H                 -2.04076800   -1.03621200    4.47957300
 H                 -3.22011100    0.14610600    3.90713800
 O                 -2.56324000   -1.26408600    2.53067900
 C                 -0.54781900    1.15152200    4.64405200
 H                  0.25251400    1.86146300    4.41229700
 H                 -1.29593400    1.68120800    5.25442100
 H                 -0.12742000    0.36030200    5.28462400
 C                 -0.78807200    2.38778500    0.19612000
 H                 -1.58018000    2.91880000    0.74696300
 H                 -1.23314400    2.05825600   -0.75401000
 H                  1.13072700    2.85448300   -0.67972200
 C                 -4.78794900   -1.84778000   -0.28995100
 C                 -5.53660300    0.18421300    0.90168100
 O                 -4.43346000    0.01883700    1.80035200
 O                 -3.68364000   -1.94896500    0.61520900
 B                 -3.57685300   -1.04186900    1.64400200
 H                 -5.61425800   -2.46252200    0.09506100
 H                 -4.46553300   -2.28415200   -1.24216800
 H                 -6.41907700   -0.29816200    1.34483100
 H                 -5.74087700    1.25905800    0.83775500
 C                 -5.26207700   -0.39973800   -0.49372500
 C                 -6.56593500   -0.40258500   -1.30485400
 H                 -6.94230800    0.61851300   -1.44167300
 H                 -6.40436100   -0.83260900   -2.30090700
 H                 -7.34970400   -0.98745800   -0.80785700
 C                 -4.18697100    0.42385100   -1.22531300
 H                 -3.97966600   -0.00426900   -2.21390400
 H                 -4.52384000    1.45758600   -1.36907100
 H                 -3.24367400    0.45545100   -0.67074500
 C                  2.27803100   -1.46374700   -0.35651800
 C                  3.12701200   -3.35716300   -1.26971500
 C                  4.17708800   -2.57957000   -0.89422900
 N                  3.63969400   -1.42863600   -0.33828200
 H                  3.10683200   -4.32911000   -1.73768400
 H                  5.23942300   -2.75023400   -0.97435100
 N                  1.97665100   -2.65996500   -0.93472500
 Cu                 1.02026800   -0.11449500    0.29704100
 C                  0.30959400   -3.36507700   -2.64467900
 C                 -1.13689300   -3.84238500   -2.85273300
 C                 -1.44351500   -5.09864900   -2.02376600
 C                 -1.13807700   -4.87342600   -0.53531500
 C                  0.30997000   -4.40325000   -0.32197700
 C                  0.59935700   -3.14229300   -1.15173400
 H                 -2.49399400   -5.38865000   -2.15418900
 H                 -1.82653200   -3.03723800   -2.56083100
 H                 -1.31061700   -4.03400500   -3.91902000
 H                  1.00307800   -4.11890700   -3.04334300
 H                  0.49300600   -2.43386000   -3.19526800
 H                 -1.82616000   -4.11747300   -0.13141000
 H                 -1.31229300   -5.79483900    0.03438500
 H                  0.49474900   -4.19063800    0.73821500
 H                  1.00403300   -5.20235600   -0.61900800
 H                 -0.83643800   -5.93665700   -2.39763700
 C                  5.28658300   -0.75993400    1.40088000
 C                  6.09050200    0.41814000    1.97410700
 C                  6.93970000    1.10207500    0.89262600
 C                  6.07596600    1.54289200   -0.29818300
 C                  5.27249900    0.36866300   -0.88009600
 C                  4.42607400   -0.30808600    0.20993400
 H                  7.46698100    1.96596100    1.31676500
 H                  5.39637300    1.15172600    2.40942100
 H                  6.72686800    0.06352400    2.79439600
 H                  5.97871000   -1.54770300    1.07208900
 H                  4.63981500   -1.19906400    2.17056300
 H                  5.38049800    2.32953900    0.02886300
 H                  6.70192900    1.98456600   -1.08347400
 H                  4.61683800    0.71188500   -1.69012400
 H                  5.96301300   -0.36846600   -1.31365600
 H                  7.71209300    0.40221700    0.54043300
 H                 -0.03671000   -2.32899200   -0.78625700
 H                  3.67554700    0.40502500    0.56844900

103   
17-TSB2    SCF Done:  E(RM06) =  -2226.10460578
 C                  2.79054900    1.29637900   -2.16123000
 C                  3.23985300    0.97164800   -0.96597900
 C                  6.80721600   -0.46229500   -0.27427800
 C                  7.01948500   -1.05005300    0.98242300
 C                  7.61003300   -0.88105900   -1.34610800
 C                  8.00280400   -2.02517900    1.16410600
 H                  6.40884800   -0.73583000    1.82659000
 C                  8.59519500   -1.85575500   -1.16994900
 H                  7.46330800   -0.43448600   -2.32754800
 C                  8.79514500   -2.43218000    0.08709400
 H                  8.15287800   -2.46434300    2.14749500
 H                  9.20850100   -2.16212400   -2.01396700
 H                  9.56310600   -3.18870700    0.22699400
 C                  5.71534100    0.56679400   -0.47465000
 H                  5.99127300    1.24840300   -1.28890900
 C                  2.34406800    1.62920200   -3.34859600
 C                  1.15291700    0.95414400   -3.99264900
 H                  0.34900200    1.68442200   -4.14971700
 H                  1.42619800    0.56776200   -4.98574900
 O                 -1.19891200   -0.19819500   -4.42056300
 C                  2.96285200    2.74261800   -4.17021400
 H                  3.80217300    3.20738700   -3.64554300
 H                  3.32736100    2.36188000   -5.13433700
 H                  2.22124000    3.52263100   -4.39165300
 C                  4.34503800   -0.07227800   -0.80942500
 H                  4.44002100   -0.66318500   -1.72784500
 H                  4.07672500   -0.76595700   -0.00307000
 H                  5.60641900    1.17382700    0.43183100
 C                  1.10586400    3.24590400    1.33237100
 C                  2.48988800    1.75864500    2.73687100
 O                  3.04035400    1.19896300    1.53614900
 O                  1.70368100    2.65679400    0.17075500
 B                  2.62300800    1.65114200    0.30987100
 H                  0.17136200    2.71027000    1.54988100
 H                  0.84650500    4.27791600    1.07002400
 H                  1.64441100    1.13169600    3.05053500
 H                  3.26460000    1.68636400    3.50859300
 C                  2.03098800    3.21464500    2.55959700
 C                  1.23971700    3.65025600    3.80152200
 H                  1.86936600    3.61255000    4.69886400
 H                  0.87922000    4.68040300    3.69234100
 H                  0.36954700    3.00422700    3.97185400
 C                  3.23977200    4.14561700    2.35341000
 H                  2.90905700    5.18243000    2.21772400
 H                  3.90386000    4.11468800    3.22570100
 H                  3.83208300    3.86884400    1.47471400
 O                  0.69212000   -0.11223900   -3.16475700
 C                 -0.52743800   -0.63845500   -3.49412800
 O                 -0.81216700   -1.62480200   -2.69094600
 C                 -3.07783800   -0.33219800    0.96500900
 C                 -3.36948800    1.24758900    2.55937600
 C                 -2.70905600    0.20542900    3.13168000
 N                 -2.53964000   -0.75100200    2.14279600
 H                 -3.69930800    2.18451300    2.98050400
 H                 -2.35678700    0.06895400    4.14229600
 N                 -3.58678300    0.90143300    1.23525500
 Cu                -3.11157200   -1.24801000   -0.72634100
 C                 -5.73875700    1.99657800    0.63177400
 C                 -6.44828000    2.84871900   -0.43294900
 C                 -5.70049500    4.16447100   -0.69546800
 C                 -4.23314500    3.90744200   -1.06976000
 C                 -3.51758300    3.05889200   -0.00620500
 C                 -4.27471700    1.74405300    0.23805600
 H                 -6.19986300    4.72928400   -1.49274800
 H                 -6.51384500    2.27489000   -1.36875200
 H                 -7.47881100    3.04979500   -0.11513200
 H                 -5.76988900    2.51789100    1.59866100
 H                 -6.25233400    1.03623800    0.76510800
 H                 -4.18987500    3.38482200   -2.03622300
 H                 -3.69906900    4.85639200   -1.20220300
 H                 -2.48919200    2.83617100   -0.31622600
 H                 -3.45914200    3.62452000    0.93434600
 H                 -5.74030700    4.79091800    0.20810300
 C                 -0.38800500   -1.86526700    2.71494700
 C                  0.30634300   -3.22762400    2.87278200
 C                 -0.43200100   -4.12753700    3.87483300
 C                 -1.91018500   -4.29366700    3.49180200
 C                 -2.61100100   -2.93431600    3.33660000
 C                 -1.86336500   -2.04951800    2.32601000
 H                  0.05556900   -5.10896500    3.93086300
 H                  0.34510600   -3.72716800    1.89409900
 H                  1.34593600   -3.07466200    3.18741200
 H                 -0.32936100   -1.31303200    3.66358100
 H                  0.11800400   -1.26016000    1.95265200
 H                 -1.97989000   -4.84618500    2.54352000
 H                 -2.43658400   -4.89394300    4.24416800
 H                 -3.64910700   -3.06832800    3.00762600
 H                 -2.64335700   -2.42700300    4.31096300
 H                 -0.36515700   -3.68419800    4.87953200
 H                 -4.25511900    1.15097900   -0.68312200
 H                 -1.90930000   -2.52368900    1.33986900
 C                 -3.59360900   -3.47877300   -2.62561800
 H                 -3.44035000   -3.68741100   -3.69745500
 C                 -2.78801100   -4.50624100   -1.82440800
 H                 -3.09502200   -5.53065500   -2.07185300
 H                 -1.71718900   -4.41199800   -2.03823900
 H                 -2.93746800   -4.35488700   -0.74664400
 C                 -5.09089200   -3.57986900   -2.33536500
 H                 -5.28922300   -3.38911200   -1.27161600
 H                 -5.64545000   -2.84004400   -2.92421400
 H                 -5.47749300   -4.57671100   -2.58214700
 O                 -3.14492400   -2.14940600   -2.39101900
 H                 -1.92411400   -1.91420000   -2.69000400

103    
15-IMB2  SCF Done:  E(RM06) =  -2226.12308446
 C                 -1.97931400    1.43295900    1.15718500
 C                 -2.24250400    0.85043300    0.01144300
 C                 -5.70282100   -0.84775200    0.80388100
 C                 -6.83666300   -0.26108800    0.21960400
 C                 -5.74902100   -2.21746100    1.10581200
 C                 -7.97822700   -1.01688800   -0.05644200
 H                 -6.82408100    0.80115900   -0.01681600
 C                 -6.88822500   -2.97862600    0.83181600
 H                 -4.88308100   -2.68891400    1.56634800
 C                 -8.00833500   -2.38064100    0.24857100
 H                 -8.84602900   -0.53987800   -0.50592300
 H                 -6.90209400   -4.03765000    1.07855500
 H                 -8.89725100   -2.96983600    0.03756200
 C                 -4.45474600   -0.03382000    1.06836300
 H                 -3.89424400   -0.47303000    1.90232700
 C                 -1.73343000    2.03768100    2.30178400
 C                 -0.94980200    1.37983500    3.42121000
 H                 -0.20898500    2.07261500    3.83386500
 H                 -1.60282800    1.05173300    4.23740100
 O                 -0.18155200    0.24553200    2.96239400
 C                 -2.24096500    3.42570400    2.64327200
 H                 -2.82989800    3.84189500    1.82088500
 H                 -2.87652700    3.40997700    3.54128200
 H                 -1.41149200    4.11667200    2.85411000
 C                 -3.53460100    0.05252100   -0.16490400
 H                 -3.28545800   -0.96631400   -0.49067300
 H                 -4.08533500    0.49524400   -1.00559500
 H                 -4.73363300    0.98199400    1.37555500
 C                  0.39303500    2.57300700   -2.19317200
 C                 -1.54988500    1.93826600   -3.57342100
 O                 -2.12223100    1.30755900   -2.44649100
 O                 -0.20722900    1.97780600   -1.05794500
 B                 -1.27513200    1.01344000   -1.30919400
 H                  1.04097700    1.84784200   -2.71920000
 H                  1.04295900    3.38671300   -1.83990500
 H                 -0.96052000    1.21987700   -4.16976000
 H                 -2.37300800    2.28453100   -4.21607200
 C                 -0.64028400    3.12365900   -3.19564500
 C                  0.08154400    3.64291000   -4.44610700
 H                 -0.63542700    4.00442400   -5.19463900
 H                  0.74924100    4.47838500   -4.19811400
 H                  0.68881600    2.85933300   -4.91818500
 C                 -1.46519000    4.25003200   -2.55231200
 H                 -0.82006500    5.08376400   -2.24465400
 H                 -2.20621100    4.64533300   -3.25966500
 H                 -1.99826100    3.89027300   -1.66789200
 C                  2.93168700   -0.47767300    0.21952300
 C                  4.85545100    0.02697500    1.29902900
 C                  4.89093900   -1.29928000    1.00362900
 N                  3.70795000   -1.59211800    0.34537500
 H                  5.57561500    0.65054600    1.80492000
 H                  5.64699900   -2.04220500    1.20377300
 N                  3.65253300    0.51335100    0.81405100
 Cu                 1.21598200   -0.34266000   -0.64450800
 C                  3.07104800    2.36931400    2.36689400
 C                  2.62563200    3.83850100    2.44542300
 C                  3.58535800    4.76080900    1.67937000
 C                  3.74286400    4.30832500    0.22049900
 C                  4.18439500    2.83904600    0.12740400
 C                  3.22211700    1.92350600    0.90325900
 H                  3.22444800    5.79635000    1.71624900
 H                  1.61551900    3.93334600    2.02212400
 H                  2.55762100    4.14453600    3.49680800
 H                  4.03253600    2.25313200    2.88623600
 H                  2.34846700    1.71670500    2.87119000
 H                  2.78346300    4.43190300   -0.30208900
 H                  4.46959700    4.94236400   -0.30241500
 H                  4.23120300    2.51514200   -0.91989700
 H                  5.19654300    2.73505700    0.54287500
 H                  4.56939800    4.75082800    2.17127000
 C                  4.28942900   -3.32537700   -1.34168700
 C                  3.88721700   -4.69365200   -1.91537500
 C                  3.83578200   -5.77131000   -0.82241400
 C                  2.91161600   -5.35385000    0.33090400
 C                  3.31121400   -3.98713300    0.91112700
 C                  3.35133700   -2.91913900   -0.19312500
 H                  3.49927700   -6.72488400   -1.24828400
 H                  2.89890800   -4.60955000   -2.39060200
 H                  4.59143500   -4.98145900   -2.70555600
 H                  5.32132000   -3.37448300   -0.96724300
 H                  4.26517500   -2.55507800   -2.12261900
 H                  1.87499200   -5.30347500   -0.03258300
 H                  2.92745600   -6.10761800    1.12746300
 H                  2.60877800   -3.68014000    1.69570400
 H                  4.30272200   -4.06671600    1.37763300
 H                  4.85008000   -5.94041100   -0.43179200
 H                  2.23863300    1.94892400    0.42288300
 H                  2.34109000   -2.78840800   -0.59574700
 C                 -1.02398900   -1.43580500   -2.30223300
 H                 -2.02150200   -1.13175400   -2.63668100
 C                 -0.15576900   -1.70631700   -3.53256000
 H                 -0.57618600   -2.52098600   -4.13535800
 H                 -0.08196200   -0.81626200   -4.16569700
 H                  0.86041800   -1.99629200   -3.23189700
 C                 -1.13990400   -2.68251000   -1.42424900
 H                 -0.14575800   -3.03736200   -1.12056900
 H                 -1.71713000   -2.47755300   -0.51747200
 H                 -1.63403800   -3.49595500   -1.97017100
 O                 -0.48560500   -0.33526400   -1.55529300
 C                 -0.74347600   -0.97135500    3.06312400
 O                  0.00020400   -1.88092500    2.40752900
 O                 -1.74345600   -1.26615700    3.67417700
 H                  0.68399600   -1.41432200    1.88561300

127   
18-TSB2    SCF Done:  E(RM06) =  -2775.407954
 C                  2.73780500   -0.37647900   -0.32573300
 C                  3.94287400    0.17015700   -0.78085900
 C                  7.35566800   -1.70841300   -0.84276200
 C                  7.62581800   -2.79650500    0.00084500
 C                  8.43829600   -0.93202800   -1.28696800
 C                  8.93302600   -3.10196900    0.38868300
 H                  6.80156300   -3.41307200    0.35353500
 C                  9.74668200   -1.23181500   -0.90194700
 H                  8.24962500   -0.08556300   -1.94434700
 C                  9.99965100   -2.31963200   -0.06121100
 H                  9.11831600   -3.95306700    1.03980800
 H                 10.56963900   -0.61869000   -1.26178700
 H                 11.01779400   -2.55679100    0.23698800
 C                  5.93806600   -1.34999300   -1.23353800
 H                  5.30366500   -2.24347600   -1.19244700
 O                 -2.41052600   -0.49887300   -0.40221700
 C                  1.62558700   -0.78964600   -1.01449800
 C                  0.18723500   -0.72119200   -0.55592600
 H                 -0.21529200   -1.72890700   -0.39408700
 H                  0.06268800   -0.14983900    0.35868400
 O                 -0.55750300   -0.09374500   -1.62563500
 C                 -1.91570500    0.00282100   -1.48579400
 O                 -2.52962800    0.55615500   -2.40313400
 C                  5.32119500   -0.25894800   -0.31227200
 H                  5.29111600   -0.64430100    0.70633000
 H                  5.99708800    0.60405500   -0.32008100
 H                  5.92360800   -0.98608000   -2.26770400
 C                  1.80496200   -1.34719900   -2.40656900
 H                  2.83909100   -1.65716900   -2.58330900
 H                  1.13919600   -2.20563600   -2.57337900
 H                  1.54506100   -0.59156300   -3.15801300
 C                 -6.19319200   -0.07118100   -0.06776400
 C                 -8.23293000    0.73016600    0.49523100
 C                 -8.42432300   -0.42551700   -0.19527800
 N                 -7.16656500   -0.90151000   -0.53121500
 H                 -8.94580800    1.41239100    0.93140400
 H                 -9.33405900   -0.93675800   -0.46937400
 N                 -6.86306600    0.93101800    0.56372400
 Cu                -4.29096600   -0.26011000   -0.28373700
 C                 -6.58908900    3.40477700    0.56157000
 C                 -5.86633000    4.57927500    1.24056000
 C                 -6.12711000    4.60539200    2.75400500
 C                 -5.75521800    3.26594300    3.40746500
 C                 -6.47733200    2.08718700    2.73485700
 C                 -6.20118400    2.07279900    1.22300400
 H                 -5.56197200    5.42225300    3.22042100
 H                 -4.78540300    4.49086600    1.05897300
 H                 -6.18572600    5.52222500    0.77987200
 H                 -7.67574300    3.54808800    0.64229700
 H                 -6.34567700    3.36555600   -0.50728300
 H                 -4.66879900    3.11364800    3.33129600
 H                 -5.99561800    3.28126500    4.47772500
 H                 -6.15553700    1.13464100    3.17391700
 H                 -7.55928000    2.17400800    2.90680700
 H                 -7.19188600    4.81439000    2.93539900
 C                 -7.39097000   -3.38070600   -0.53910500
 C                 -7.07553600   -4.65829400   -1.33357300
 C                 -7.65133300   -4.59652400   -2.75620800
 C                 -7.16937800   -3.34154400   -3.49923000
 C                 -7.48532500   -2.05986800   -2.71148000
 C                 -6.89778400   -2.13554700   -1.29332600
 H                 -7.37087300   -5.49762900   -3.31614000
 H                 -5.98498100   -4.78906300   -1.38820000
 H                 -7.46967600   -5.53059000   -0.79761100
 H                 -8.47620200   -3.30526500   -0.38333600
 H                 -6.92365400   -3.41588900    0.45289600
 H                 -6.08345600   -3.40785800   -3.65926300
 H                 -7.62966800   -3.28381600   -4.49330300
 H                 -7.08210800   -1.17926900   -3.22643100
 H                 -8.57462100   -1.92856800   -2.64791000
 H                 -8.75013900   -4.58722400   -2.70275900
 H                 -5.13140300    1.89825700    1.06181300
 H                 -5.80533700   -2.17681500   -1.36729700
 C                  4.02600400    2.10493700    2.48362600
 C                  1.69862100    2.62132600    1.84538700
 O                  1.58449200    1.28124900    1.35188600
 O                  3.83139900    0.75226000    2.06100900
 B                  2.70242000    0.47262900    1.30486500
 H                  4.43787300    2.68321100    1.64177300
 H                  4.77955500    2.08534500    3.27906600
 H                  1.97863400    3.27245000    1.00494700
 H                  0.70070400    2.92284800    2.18366200
 C                  2.72549500    2.75759200    2.98112300
 C                  2.97722900    4.24609600    3.26141300
 H                  2.05265800    4.74675900    3.57467700
 H                  3.71233700    4.37296200    4.06580500
 H                  3.35680800    4.76587700    2.37303400
 C                  2.21946000    2.05731900    4.25422800
 H                  2.96811500    2.11584100    5.05401000
 H                  1.30074500    2.53421100    4.61758600
 H                  1.99916300    0.99992900    4.07658000
 C                  1.12270300   -3.12551100    2.18822200
 C                  3.54339000   -3.50449800    1.92602600
 O                  3.66202200   -2.16379900    1.42850800
 O                  1.30566500   -1.77497600    1.73846400
 B                  2.53880700   -1.38799100    1.26169400
 H                  0.87279100   -3.75423700    1.32163800
 H                  0.25830900   -3.11918100    2.86092700
 H                  3.42614600   -4.18095100    1.06761100
 H                  4.49302900   -3.74505000    2.41669300
 C                  2.36702600   -3.67984700    2.89837200
 C                  2.16440200   -5.17492500    3.18385700
 H                  3.05723800   -5.60677500    3.65249700
 H                  1.32193600   -5.33008300    3.86892800
 H                  1.96017200   -5.73783800    2.26478700
 C                  2.63083800   -2.92191500    4.21153200
 H                  1.77385200   -3.01248100    4.89012000
 H                  3.51028800   -3.33274000    4.72230200
 H                  2.81329700   -1.85612800    4.04108500
 C                  5.07900800    2.71676900   -3.42772200
 C                  2.61805200    2.80503300   -3.29916200
 O                  2.66742700    1.80490300   -2.28000500
 O                  5.06838400    1.73034700   -2.39272100
 B                  3.87027000    1.27921500   -1.86824200
 H                  5.08250400    2.20389500   -4.40038500
 H                  6.02383100    3.26688500   -3.34032400
 H                  2.47030600    2.30831200   -4.26877000
 H                  1.73104200    3.41974100   -3.10534700
 C                  3.88257000    3.67777200   -3.34828800
 C                  3.84722400    4.55424000   -4.60853500
 H                  2.98435900    5.23135100   -4.58913900
 H                  4.75161800    5.17098300   -4.68141800
 H                  3.77846300    3.94767200   -5.51998400
 C                  3.98302800    4.56549700   -2.09496800
 H                  4.88751000    5.18526200   -2.13119800
 H                  3.11750200    5.23567600   -2.02501100
 H                  4.02271500    3.97430200   -1.17400900

127    
16-IMB2    SCF Done:  E(RM06) =  -2775.52333595
 C                  2.32507000    0.12655400    0.05039000
 C                  3.85721500    0.01249500    0.25230300
 C                  4.96179600    3.82131800    0.20697800
 C                  4.37093500    4.66741200   -0.74442800
 C                  6.24881000    4.14100000    0.66689300
 C                  5.04209600    5.79616200   -1.22088000
 H                  3.37227900    4.43816400   -1.11105900
 C                  6.92450300    5.26866000    0.19472000
 H                  6.72280300    3.49852300    1.40650100
 C                  6.32276200    6.10188100   -0.75229100
 H                  4.56272100    6.43968200   -1.95488900
 H                  7.91923400    5.49870500    0.56927200
 H                  6.84501700    6.98212600   -1.11870200
 C                  4.24825600    2.57885800    0.69623800
 H                  3.16719400    2.75811300    0.70666600
 O                 -2.65872300    0.33883900    0.54998600
 C                  1.42250500    0.48630100    0.99632300
 C                 -0.05666100    0.56877400    0.67048700
 H                 -0.41910600    1.60175500    0.76659000
 H                 -0.29276200    0.23124700   -0.34045100
 O                 -0.76390800   -0.25908800    1.61952400
 C                 -2.12754200   -0.33569500    1.51620400
 O                 -2.70872700   -1.03927100    2.34663200
 C                  4.55292700    1.34647600   -0.18123900
 H                  4.26976000    1.58402500   -1.21482300
 H                  5.63737500    1.19368600   -0.19258400
 H                  4.55339400    2.36958000    1.72855000
 C                  1.70252600    0.87653800    2.42925200
 H                  2.74992100    1.11418600    2.61102500
 H                  1.10672600    1.76295100    2.69023100
 H                  1.41121300    0.08209100    3.12460200
 C                 -6.45039800   -0.01938800    0.23661300
 C                 -8.54413700   -0.84977100    0.02080800
 C                 -8.64162600    0.50633500    0.02893200
 N                 -7.35219600    0.99763300    0.16143800
 H                 -9.30766000   -1.60774200   -0.06085500
 H                 -9.50606200    1.14758200   -0.04489100
 N                 -7.19790300   -1.15302800    0.14952200
 Cu                -4.54175100    0.11583400    0.44190100
 C                 -7.19423100   -3.35116200    1.32172600
 C                 -6.57521600   -4.75865900    1.32676000
 C                 -6.76883200   -5.46678800   -0.02222700
 C                 -6.21971400   -4.62065200   -1.18046800
 C                 -6.83572600   -3.21246100   -1.19342400
 C                 -6.63151300   -2.51547500    0.16132700
 H                 -6.27812900   -6.44817400   -0.00682900
 H                 -5.50062900   -4.67863300    1.54508400
 H                 -7.01739900   -5.35046900    2.13767000
 H                 -8.28526500   -3.43292200    1.21779200
 H                 -6.99628600   -2.83751200    2.27050000
 H                 -5.12766300   -4.53594800   -1.08289700
 H                 -6.41166300   -5.11446000   -2.14119800
 H                 -6.39001900   -2.60208200   -1.98870900
 H                 -7.91178700   -3.28460500   -1.40469100
 H                 -7.84102800   -5.65236400   -0.18470700
 C                 -7.30569100    3.10897800   -1.15090200
 C                 -6.89017700    4.58854300   -1.12195700
 C                 -7.53306800    5.33320800    0.05745600
 C                 -7.22349200    4.63787500    1.39151400
 C                 -7.64200200    3.15842000    1.37005500
 C                 -6.98555700    2.42656400    0.18890000
 H                 -7.18246800    6.37267800    0.08380900
 H                 -5.79543800    4.65412100   -1.03989600
 H                 -7.16286200    5.06537400   -2.07153100
 H                 -8.38440900    3.03478300   -1.34772200
 H                 -6.79220700    2.57855200   -1.96244800
 H                 -6.14495600    4.70512700    1.59525100
 H                 -7.73120100    5.15027700    2.21797900
 H                 -7.36309500    2.66270100    2.30800700
 H                 -8.73508400    3.09070900    1.27943800
 H                 -8.62290100    5.37098800   -0.08789400
 H                 -5.55869300   -2.36517100    0.32338200
 H                 -5.89952700    2.42728700    0.33424700
 C                  1.41420000   -1.49945000   -3.37217800
 C                  0.76316400    0.88215700   -3.42231600
 O                  1.31048800    1.02564700   -2.10358100
 O                  1.90704900   -1.29555700   -2.03735700
 B                  1.80878000   -0.06557600   -1.43478100
 H                  0.38589800   -1.87695500   -3.29508200
 H                  2.02533800   -2.28935000   -3.82245200
 H                 -0.31149700    0.67479200   -3.32661400
 H                  0.87368800    1.85144800   -3.92120200
 C                  1.44589000   -0.22797200   -4.23505600
 C                  0.64580000   -0.47364800   -5.52338800
 H                  0.64055500    0.42281800   -6.15559100
 H                  1.08886700   -1.28899300   -6.10841000
 H                 -0.39601000   -0.74034700   -5.30736800
 C                  2.89271400    0.16391400   -4.58571400
 H                  3.36038300   -0.61215600   -5.20427400
 H                  2.91007700    1.10043900   -5.15677200
 H                  3.51499900    0.30074000   -3.69611600
 C                  4.24889500   -2.06194300    3.53387000
 C                  6.37378900   -0.90331300    3.04697400
 O                  5.71751500   -0.25133000    1.95233600
 O                  3.65006700   -1.36106400    2.44097400
 B                  4.40272100   -0.54077300    1.64572900
 H                  4.60156200   -3.03517000    3.16473100
 H                  3.45760700   -2.25137000    4.26848100
 H                  6.88026700   -1.79786600    2.65890300
 H                  7.14601300   -0.21703000    3.41407000
 C                  5.41282100   -1.29387300    4.18019800
 C                  6.14204400   -2.21735900    5.16750600
 H                  7.00251700   -1.70742900    5.61829700
 H                  5.47396900   -2.52283700    5.98220400
 H                  6.50890700   -3.12591000    4.67431400
 C                  4.90502300   -0.04147300    4.91614400
 H                  4.19205800   -0.31647600    5.70297900
 H                  5.73916500    0.49252100    5.38802600
 H                  4.40168100    0.65868700    4.24184400
 C                  4.83310200   -3.52393500   -1.09465500
 C                  5.67284400   -1.84162300   -2.68618400
 O                  5.11120600   -0.82487700   -1.84584800
 O                  4.32768500   -2.46039200   -0.28047100
 B                  4.43214200   -1.15921000   -0.70148400
 H                  4.03081700   -3.85576600   -1.76720000
 H                  5.07301900   -4.35628700   -0.42316300
 H                  4.93796700   -2.09225200   -3.46197300
 H                  6.54570900   -1.40058200   -3.18137900
 C                  6.06806500   -3.10558000   -1.90731000
 C                  6.42948100   -4.22099400   -2.89836700
 H                  7.28562500   -3.92986900   -3.51939800
 H                  6.70218000   -5.14163900   -2.36792600
 H                  5.59170000   -4.45370000   -3.56738200
 C                  7.26019400   -2.81911900   -0.97642200
 H                  7.52377000   -3.71396300   -0.39917200
 H                  8.14162300   -2.52166900   -1.55745500
 H                  7.04318100   -2.01420400   -0.26646200

115  
19-TSB2  SCF Done:  E(RM06) =  -2420.37074968
 C                 -2.97864400    0.48820600   -1.38289500
 C                 -3.71066100    0.25457700   -0.30399200
 C                 -3.60755200    3.67565100    1.64337800
 C                 -4.34628000    4.75923900    1.14356700
 C                 -3.35850900    3.62497700    3.02368300
 C                 -4.82305700    5.75982400    1.99376600
 H                 -4.54516000    4.82015100    0.07534200
 C                 -3.83246500    4.62282300    3.87853300
 H                 -2.78276900    2.79600200    3.43064000
 C                 -4.56806800    5.69492600    3.36621300
 H                 -5.38991400    6.59217600    1.58350300
 H                 -3.62383200    4.56486800    4.94415600
 H                 -4.93545900    6.47404800    4.02929100
 C                 -3.12766500    2.57224600    0.72517400
 H                 -2.17674500    2.16740700    1.09474000
 C                 -2.35778800    0.64364100   -2.52981300
 C                 -0.85847700    0.62990100   -2.71027700
 H                 -0.56364400   -0.22363300   -3.33519800
 H                 -0.54001800    1.53489800   -3.24708800
 C                 -3.14815800    0.84321600   -3.81118900
 H                 -4.21952400    0.71953600   -3.63600600
 H                 -2.97114800    1.84151100   -4.23508900
 H                 -2.84080400    0.10927700   -4.56908200
 C                 -4.14803900    1.42079800    0.59903000
 H                 -4.37284000    1.02010900    1.59494200
 H                 -5.09524200    1.83357100    0.22511400
 H                 -2.92788500    2.98118900   -0.27238700
 C                 -4.48914500   -3.61167200   -1.01864600
 H                 -5.41688300   -3.41890500   -1.56770500
 C                 -3.49263100   -4.27750000   -1.96534800
 H                 -3.88126000   -5.23672200   -2.32886900
 H                 -3.29610200   -3.63428500   -2.83016000
 H                 -2.53783200   -4.46962000   -1.45852200
 C                 -4.79597100   -4.47436200    0.20668500
 H                 -3.87747900   -4.70206500    0.76427900
 H                 -5.48270000   -3.95021400    0.87749300
 H                 -5.25247600   -5.42689300   -0.09108100
 O                 -3.95019400   -2.34157300   -0.61991400
 H                 -2.93001400   -0.62723200    0.54630400
 C                 -1.00413400   -1.56783700    1.13085500
 H                 -0.69687000   -1.14163600    0.17231100
 C                 -0.49103700   -0.70337600    2.26948200
 H                  0.60175800   -0.66338000    2.23360100
 H                 -0.86430600    0.32262800    2.18204800
 H                 -0.80308300   -1.10926500    3.23887100
 C                 -0.57640600   -3.02392100    1.23422400
 H                 -0.92519100   -3.47128600    2.17232700
 H                 -0.96241700   -3.61545100    0.39614200
 H                  0.51754000   -3.08496800    1.20869200
 O                 -2.47793800   -1.51278100    1.18555600
 H                 -2.93194700   -2.18600700    0.54804800
 O                  1.66556500    0.33901700   -0.31115200
 O                 -0.20234500    0.55893900   -1.44479200
 C                  1.16805400    0.40343100   -1.49598700
 O                  1.75183000    0.34196100   -2.58059600
 C                  5.42642900   -0.15058400    0.08781300
 C                  7.44031800   -1.03820500    0.61158300
 C                  7.65763100    0.21894800    0.14122400
 N                  6.41558700    0.74638600   -0.17412900
 H                  8.13455200   -1.78489000    0.96442200
 H                  8.57632500    0.76842100    0.00725800
 N                  6.07085300   -1.24729700    0.57154000
 Cu                 3.53837300    0.09198900   -0.17465800
 C                  5.83208200   -3.69148900    0.15918000
 C                  5.08412600   -4.96095600    0.59745600
 C                  5.25253600   -5.22644300    2.10091300
 C                  4.82440900   -4.00919700    2.93409200
 C                  5.57034100   -2.73632600    2.50225800
 C                  5.38647600   -2.48267700    0.99737600
 H                  4.67092000   -6.10898100    2.39575900
 H                  4.01504900   -4.84826100    0.36537000
 H                  5.44279600   -5.81782500    0.01405600
 H                  6.91316200   -3.84334600    0.28477200
 H                  5.65521900   -3.48440500   -0.90345200
 H                  3.74242000   -3.85062100    2.81655900
 H                  5.00012100   -4.19347400    4.00108700
 H                  5.21100800   -1.86649300    3.06611800
 H                  6.64094200   -2.84604000    2.72446000
 H                  6.30688000   -5.45808300    2.31256700
 C                  6.62255200    3.18494000    0.27412700
 C                  6.34131400    4.58575900   -0.29287100
 C                  6.99087600    4.77961200   -1.67124300
 C                  6.55726900    3.67996800   -2.65207700
 C                  6.84117400    2.27680500   -2.09201300
 C                  6.17805100    2.09752800   -0.71704200
 H                  6.73320700    5.76732300   -2.07386000
 H                  5.25435500    4.72795000   -0.38008700
 H                  6.70171300    5.34565600    0.41145000
 H                  7.69845900    3.07810300    0.47093200
 H                  6.10319100    3.04256000    1.22998600
 H                  5.48063000    3.77620800   -2.85410900
 H                  7.06910900    3.80100900   -3.61472400
 H                  6.47312500    1.50410000   -2.77817700
 H                  7.92647200    2.13445600   -1.99410100
 H                  8.08545700    4.75848100   -1.56290300
 H                  4.32644700   -2.28822500    0.79922200
 H                  5.09082300    2.15441500   -0.84077700
 C                 -6.88795700   -0.58842200    0.80011800
 C                 -6.79379900   -0.23514800   -1.64621800
 O                 -5.60838800   -1.00083700   -1.70515900
 O                 -5.64843100   -1.26792900    0.71086000
 B                 -4.85459800   -1.17257600   -0.49137600
 H                 -6.72745800    0.47054300    1.05930700
 H                 -7.44904800   -1.03590300    1.63355500
 H                 -6.55418700    0.83829900   -1.53815000
 H                 -7.31175000   -0.34891400   -2.60951100
 C                 -7.72576300   -0.65760100   -0.49308800
 C                 -8.90012100    0.32658900   -0.39458300
 H                 -9.51391400    0.30054600   -1.30433900
 H                 -9.55394500    0.07736100    0.45129100
 H                 -8.55293700    1.35833600   -0.25494600
 C                 -8.25922300   -2.08148400   -0.71935400
 H                 -8.94539400   -2.37216800    0.08694800
 H                 -8.81006100   -2.14924000   -1.66675600
 H                 -7.44770800   -2.81392600   -0.74877900

74    
17-IMB2  SCF Done:  E(RM06) =  -1660.56715326
 C                  4.49533000    2.30121000    1.94234700
 C                  5.31099300    1.27529900    1.94033500
 C                  6.39874100   -1.18832800   -0.86663200
 C                  5.99391400   -0.93243200   -2.18565100
 C                  7.57508600   -1.92607100   -0.66432900
 C                  6.74147300   -1.39720500   -3.27019700
 H                  5.08108800   -0.36701200   -2.36205700
 C                  8.32628600   -2.39324400   -1.74543800
 H                  7.90193100   -2.13997100    0.35141000
 C                  7.91188000   -2.12952300   -3.05365500
 H                  6.40740700   -1.19107900   -4.28420600
 H                  9.23254500   -2.96663600   -1.56573100
 H                  8.49321800   -2.49486300   -3.89640500
 C                  5.60922400   -0.64661400    0.30605300
 H                  5.70697400   -1.32424600    1.16397600
 C                  3.70988600    3.35278900    1.94732700
 C                  2.23037100    3.28409500    1.63788600
 H                  1.65215200    3.62501000    2.50809300
 H                  1.99114400    3.97466100    0.81681100
 C                  4.21629900    4.74276800    2.27793500
 H                  5.28645500    4.73502800    2.50198300
 H                  4.04337800    5.43137300    1.43946300
 H                  3.68484200    5.15534100    3.14665300
 C                  6.07108300    0.76883900    0.73260800
 H                  7.14470400    0.73186200    0.96678900
 H                  5.94797400    1.46322400   -0.10611700
 H                  4.54300300   -0.60264500    0.05328300
 H                  5.44574500    0.70337400    2.86271300
 O                  0.28871300    0.54510200    0.68840600
 O                  1.85651800    1.95520100    1.28798800
 C                  0.52212200    1.76954100    1.00608000
 O                 -0.27328600    2.71123400    1.07409600
 C                 -3.26503300   -0.55285000   -0.13215400
 C                 -5.08683700   -1.85790400   -0.44206300
 C                 -5.39833100   -0.61021000   -0.88384100
 N                 -4.27312100    0.17422400   -0.68629100
 H                 -5.67708800   -2.76060200   -0.41666300
 H                 -6.30983000   -0.22556300   -1.31396300
 N                 -3.77932600   -1.80436500    0.01513200
 Cu                -1.49419500    0.06242100    0.29534100
 C                 -3.70528900   -3.44283600    1.88679600
 C                 -2.89931700   -4.59943000    2.49932700
 C                 -2.69019400   -5.73847100    1.49041300
 C                 -2.03818700   -5.22596900    0.19740400
 C                 -2.84104100   -4.07067800   -0.42247100
 C                 -3.03625600   -2.93794200    0.59796400
 H                 -2.07324300   -6.52900700    1.93593700
 H                 -1.92079500   -4.22197400    2.82991700
 H                 -3.41210000   -4.96986600    3.39552500
 H                 -4.72343200   -3.78772100    1.65875400
 H                 -3.79648100   -2.61378100    2.59937000
 H                 -1.01820200   -4.87888400    0.41752100
 H                 -1.94223000   -6.03932800   -0.53238000
 H                 -2.33185600   -3.67801000   -1.31130400
 H                 -3.82312400   -4.44114400   -0.74816200
 H                 -3.66259100   -6.19369000    1.25068000
 C                 -4.35155100    1.86553500   -2.51408900
 C                 -4.20592900    3.36274900   -2.83044400
 C                 -5.17184000    4.21487800   -1.99369500
 C                 -5.00012000    3.94088100   -0.49203300
 C                 -5.14556300    2.44541400   -0.16830400
 C                 -4.16774300    1.60988100   -1.00982400
 H                 -5.01250000    5.28019800   -2.20305000
 H                 -3.17238600    3.67583800   -2.62310900
 H                 -4.37617800    3.52969900   -3.90123400
 H                 -5.34873700    1.52182900   -2.82261900
 H                 -3.61684700    1.27698400   -3.07748200
 H                 -4.00573100    4.28343200   -0.17142600
 H                 -5.73260800    4.51501200    0.08875900
 H                 -4.95956300    2.26042300    0.89683600
 H                 -6.17480700    2.12244500   -0.37915400
 H                 -6.20673100    3.98640900   -2.28935700
 H                 -2.05525300   -2.52148800    0.85225000
 H                 -3.14378000    1.87883300   -0.72891900

112    
20-TSB2  SCF Done:  E(RM06) =  -2231.79113256
 C                  1.88333300   -0.27195400    1.13473000
 C                  2.73318100   -0.11481300    0.12032400
 C                  4.51788300    3.33365100    0.73627300
 C                  5.78331900    3.52856100    0.16084500
 C                  3.73049900    4.46539300    0.99983400
 C                  6.24766800    4.81066100   -0.14192600
 H                  6.41178100    2.66508500   -0.04704200
 C                  4.18969700    5.75002900    0.69939100
 H                  2.74844700    4.33617900    1.45089900
 C                  5.45176100    5.92773100    0.12633500
 H                  7.23332000    4.93742300   -0.58347700
 H                  3.56376000    6.61220100    0.91728900
 H                  5.81288600    6.92656400   -0.10542800
 C                  4.00026900    1.94251600    1.03220400
 H                  3.30804300    1.98245000    1.88264900
 C                  1.10999600   -0.46547600    2.17296000
 C                 -0.41938300   -0.44544600    2.10948900
 H                 -0.74809200   -1.40108100    2.57563800
 H                 -0.73820900    0.34051400    2.82825200
 O                 -0.92778800   -0.26374300    0.83769500
 C                  1.72067300   -0.73877500    3.53638500
 H                  2.81242200   -0.77242300    3.49244900
 H                  1.42456100    0.03605300    4.25680000
 H                  1.36340200   -1.70084500    3.92871300
 C                  3.26550500    1.30460900   -0.16881900
 H                  2.43736400    1.96510100   -0.46123100
 H                  3.94546300    1.24229700   -1.02357600
 H                  4.82652800    1.28469100    1.32477900
 C                  5.74915000   -2.45837100    0.83600800
 C                  5.69394500   -1.91097100   -1.58442800
 O                  4.56116500   -1.09963800   -1.35629100
 O                  4.55454900   -1.71203000    0.99970300
 B                  3.77458500   -1.48307000   -0.20107900
 H                  5.51756000   -3.52805200    0.69624900
 H                  6.32084300   -2.37773400    1.77239300
 H                  5.38484100   -2.93382800   -1.86391500
 H                  6.24391200   -1.49376600   -2.44117400
 C                  6.61947300   -1.98694300   -0.35070300
 C                  7.73738800   -3.00864100   -0.60011800
 H                  8.36980300   -2.70333900   -1.44403600
 H                  8.38734100   -3.10796900    0.27935900
 H                  7.33292600   -4.00303200   -0.82944600
 C                  7.22785300   -0.60646800   -0.05962000
 H                  7.86539600   -0.63611300    0.83395400
 H                  7.84692200   -0.26546200   -0.90032000
 H                  6.44429300    0.13768900    0.10573700
 C                  2.55201100   -3.73247200    0.28365300
 H                  2.99158000   -3.52387900    1.26637000
 C                  1.02790500   -3.79747600    0.42353600
 H                  0.74031800   -4.55834200    1.16041200
 H                  0.61925300   -2.83509000    0.74496000
 H                  0.56163500   -4.06988000   -0.53272500
 C                  3.10215500   -5.06163700   -0.24264400
 H                  2.68610700   -5.28005100   -1.23480300
 H                  4.19306400   -5.03095700   -0.33357300
 H                  2.83860300   -5.89023000    0.42693100
 O                  2.93533700   -2.68249900   -0.60557200
 H                  2.02816800   -0.52890900   -1.02644200
 C                  0.14271500   -1.05761700   -2.14551200
 H                 -0.26295100   -1.16835700   -1.13418100
 C                 -0.22701900    0.31235200   -2.69209400
 H                 -1.31741700    0.39904300   -2.76126800
 H                  0.13162600    1.10791700   -2.03063200
 H                  0.19898200    0.46628200   -3.69054600
 C                 -0.28746500   -2.20037800   -3.05430500
 H                  0.14321200   -2.08719100   -4.05620900
 H                  0.02028200   -3.17219800   -2.65180600
 H                 -1.37971900   -2.20774100   -3.14758200
 O                  1.60998900   -1.08399900   -2.03971600
 H                  1.96421100   -1.98101000   -1.70343500
 C                 -4.55063600    0.41739000    0.05851300
 C                 -6.76637000    0.17763300   -0.34267400
 C                 -6.46360800    1.49396100   -0.49798300
 N                 -5.10639200    1.62241800   -0.24889800
 H                 -7.70586900   -0.34268200   -0.44520100
 H                 -7.09048800    2.33153700   -0.76154000
 N                 -5.58616500   -0.46506100   -0.00313100
 Cu                -2.71208900    0.06011900    0.49735100
 C                 -6.27935000   -2.33315000    1.48891100
 C                 -6.10684600   -3.83488100    1.76841700
 C                 -6.45459100   -4.68321400    0.53607400
 C                 -5.64024500   -4.24520900   -0.69040200
 C                 -5.81061700   -2.74455600   -0.97689100
 C                 -5.45378700   -1.90966500    0.26339300
 H                 -6.27724600   -5.74538300    0.74685400
 H                 -5.06514200   -4.03012600    2.06198000
 H                 -6.73262500   -4.12349800    2.62191300
 H                 -7.34056500   -2.11479500    1.30508200
 H                 -5.97255700   -1.73911500    2.35880300
 H                 -4.57609500   -4.46079700   -0.51569700
 H                 -5.93656500   -4.82352500   -1.57421500
 H                 -5.17861700   -2.43649100   -1.81915300
 H                 -6.85227300   -2.54278600   -1.26305000
 H                 -7.52732600   -4.57984200    0.31530100
 C                 -4.37743000    3.50285400   -1.70715400
 C                 -3.56709700    4.80851700   -1.74733800
 C                 -4.05547600    5.80962200   -0.68982600
 C                 -4.04391700    5.18744700    0.71436100
 C                 -4.85485400    3.88238300    0.76269700
 C                 -4.35233100    2.88945700   -0.29803200
 H                 -3.43131700    6.71194000   -0.70775100
 H                 -2.50601800    4.58080300   -1.56995500
 H                 -3.63021300    5.24850500   -2.75023700
 H                 -5.41760500    3.70978000   -1.99514300
 H                 -3.98007800    2.77792200   -2.42843200
 H                 -3.00572600    4.97807600    1.01043800
 H                 -4.44370800    5.89525100    1.45096700
 H                 -4.78650200    3.42079400    1.75568400
 H                 -5.91593800    4.10328000    0.58065700
 H                 -5.07891800    6.12844200   -0.93721300
 H                 -4.39099300   -2.04837400    0.49008400
 H                 -3.32267900    2.60482500   -0.05447600

71    
18-IMB2  SCF Done:  E(RM06) =  -1471.98290069
 C                 -2.10376500    3.73610600    0.34668500
 C                 -3.11220200    3.51489700   -0.46388300
 C                 -5.42885500    0.41911400   -0.93517700
 C                 -5.34011000   -0.61845100    0.00579400
 C                 -6.64080500    0.59004300   -1.62124600
 C                 -6.42698400   -1.45977100    0.25425900
 H                 -4.40791600   -0.76731300    0.54727000
 C                 -7.73125500   -0.24828800   -1.37627500
 H                 -6.72817100    1.38613600   -2.35804500
 C                 -7.62814400   -1.27713800   -0.43653000
 H                 -6.33483300   -2.25993200    0.98478100
 H                 -8.65975500   -0.09992300   -1.92239000
 H                 -8.47432200   -1.93251800   -0.24658000
 C                 -4.26156600    1.35414300   -1.16958500
 H                 -4.29148800    1.73477100   -2.19861200
 C                 -1.11905200    3.97944400    1.17959600
 C                  0.18828900    3.18000400    1.16633400
 H                  1.00129000    3.93977400    1.09417900
 H                  0.29346500    2.76303700    2.19344400
 O                  0.26253300    2.23106000    0.17232700
 C                 -1.20311800    5.08018100    2.21889700
 H                 -2.16417600    5.60186800    2.18447000
 H                 -1.07127700    4.67252700    3.23116200
 H                 -0.40527600    5.82123600    2.06901800
 C                 -4.25235100    2.55516600   -0.19178800
 H                 -5.21016200    3.08763700   -0.28557900
 H                 -4.19058100    2.18517400    0.83824600
 H                 -3.31610000    0.80935600   -1.05767600
 H                 -3.14927300    4.03374300   -1.42652900
 C                  2.31921000   -0.89658900    0.01228600
 C                  4.03773300   -2.35278100   -0.22469800
 C                  2.91544700   -3.08171800    0.01495300
 N                  1.87545500   -2.17616100    0.15677100
 H                  5.05598800   -2.66766000   -0.39235700
 H                  2.77574200   -4.14857800    0.09362800
 N                  3.65496000   -1.02053900   -0.22426700
 Cu                 1.29437700    0.72528500    0.13939000
 C                  5.62158000    0.21761900    0.66453300
 C                  6.54207500    1.42750200    0.43643000
 C                  7.18643200    1.39259500   -0.95732500
 C                  6.12369000    1.28150600   -2.06051300
 C                  5.20230100    0.07068400   -1.84037500
 C                  4.56137100    0.12202800   -0.44426200
 H                  7.79875800    2.28983300   -1.11272800
 H                  5.95635900    2.35217300    0.54313600
 H                  7.31394400    1.45339700    1.21554500
 H                  6.22267700   -0.70234600    0.67320500
 H                  5.12400000    0.28806600    1.63975500
 H                  5.51701800    2.19856400   -2.07461200
 H                  6.60016300    1.20537300   -3.04571700
 H                  4.41412600    0.03998500   -2.60280500
 H                  5.78578300   -0.85531100   -1.94028700
 H                  7.86718700    0.53067400   -1.02051900
 C                 -0.13263300   -3.36068700   -0.71470300
 C                 -1.60260100   -3.70427200   -0.42477000
 C                 -1.76277500   -4.41201900    0.92894600
 C                 -1.14468000   -3.58636200    2.06717200
 C                  0.32750700   -3.24675400    1.78457400
 C                  0.47071500   -2.53264500    0.43110600
 H                 -2.82445400   -4.60053200    1.13262800
 H                 -2.19651700   -2.77888800   -0.42408900
 H                 -1.99950600   -4.32984500   -1.23380400
 H                  0.44352400   -4.28887700   -0.83439500
 H                 -0.04403000   -2.80200700   -1.65465000
 H                 -1.71325900   -2.65305300    2.18985900
 H                 -1.22063700   -4.12736900    3.01851800
 H                  0.73807600   -2.61011600    2.57807400
 H                  0.91989500   -4.17238400    1.77281900
 H                 -1.27058900   -5.39495500    0.88514300
 H                  3.91057200    1.00169300   -0.38814000
 H                 -0.04908700   -1.56960200    0.48355500

124    
21-TSB2  SCF Done:  E(RM06) =  -2586.82427344
 C                  1.90280300   -0.65350700   -0.32959800
 C                  2.76172200    0.34238200   -0.82305300
 C                  6.40506000   -0.36119300   -2.02522700
 C                  7.14894600   -1.43614400   -1.51467200
 C                  7.10573000    0.76056900   -2.49728100
 C                  8.54494400   -1.39444300   -1.47600300
 H                  6.62644900   -2.31690300   -1.14701100
 C                  8.50096300    0.80838000   -2.46080800
 H                  6.54728100    1.60365800   -2.89935100
 C                  9.22742400   -0.27065400   -1.94908100
 H                  9.09963100   -2.24169100   -1.07944100
 H                  9.02146500    1.68655300   -2.83585800
 H                 10.31371900   -0.23714800   -1.92249500
 C                  4.89184800   -0.38367100   -2.02827600
 H                  4.53495800   -1.41845500   -2.09525300
 C                  0.79501600   -1.24687500   -0.88301000
 C                 -0.48441200   -1.74658300   -0.20482100
 H                 -0.38533100   -2.84885200   -0.10470700
 H                 -0.53491000   -1.35370400    0.81543500
 O                 -1.59596600   -1.43306100   -0.98630900
 C                  4.27876600    0.27110400   -0.75736100
 H                  4.61157400   -0.29214500    0.11387700
 H                  4.69216400    1.28308400   -0.67399300
 H                  4.51985700    0.14831900   -2.91197000
 C                  0.78262900   -1.43419000   -2.38157700
 H                  1.78026600   -1.31647600   -2.81421200
 H                  0.38495300   -2.42336500   -2.64592100
 H                  0.11545900   -0.69574600   -2.83999200
 C                 -4.93531500   -0.00524400   -0.08986900
 C                 -6.65020900    1.28541400    0.63493600
 C                 -7.18938200    0.20178000    0.01643800
 N                 -6.12817600   -0.57625100   -0.41932700
 H                 -7.12588300    2.12762100    1.11273400
 H                 -8.22025200   -0.07291600   -0.14486000
 N                 -5.27295000    1.14287800    0.56081100
 Cu                -3.18474000   -0.70004400   -0.47676000
 C                 -4.41166300    3.47470400    0.44660800
 C                 -3.37153400    4.45060900    1.01987800
 C                 -3.47748100    4.55652500    2.54840900
 C                 -3.37088600    3.17475700    3.21038500
 C                 -4.40950300    2.19304900    2.64461200
 C                 -4.29259800    2.09527200    1.11459100
 H                 -2.69606100    5.22242500    2.93605700
 H                 -2.36366800    4.10354000    0.74927600
 H                 -3.49947100    5.43705700    0.55710000
 H                 -5.42028500    3.87702400    0.61596700
 H                 -4.28486000    3.36634200   -0.63769700
 H                 -2.36269700    2.76902500    3.04252300
 H                 -3.49904100    3.25873200    4.29672500
 H                 -4.27968400    1.19635400    3.08413400
 H                 -5.41890500    2.53568100    2.91241100
 H                 -4.44218700    5.01346300    2.81459600
 C                 -6.99003000   -2.90757700   -0.29566000
 C                 -7.08967800   -4.24175500   -1.05296400
 C                 -7.74987800   -4.06424400   -2.42839400
 C                 -7.02149600   -3.00063400   -3.26350600
 C                 -6.92167000   -1.66260500   -2.51341500
 C                 -6.25543600   -1.85552800   -1.14179400
 H                 -7.76510900   -5.02079700   -2.96599100
 H                 -6.08009900   -4.65711900   -1.18528100
 H                 -7.65032800   -4.96582900   -0.44887700
 H                 -7.99997900   -2.54484400   -0.05877600
 H                 -6.46293200   -3.04177000    0.65708100
 H                 -6.00874500   -3.35654300   -3.50220300
 H                 -7.53414700   -2.84745100   -4.22124400
 H                 -6.34795200   -0.93285800   -3.09815800
 H                 -7.92883900   -1.24573500   -2.37332000
 H                 -8.79892300   -3.76239400   -2.29129300
 H                 -3.31804400    1.66337900    0.86157900
 H                 -5.22229700   -2.18683500   -1.29442600
 C                  3.21895000    1.53210800    2.72362400
 C                  0.75379400    1.45971200    2.69615900
 O                  0.84099100    0.26165900    1.91844800
 O                  3.25256900    0.27796600    2.04035200
 B                  2.07198000   -0.16887600    1.46032800
 H                  3.24964700    2.34441100    1.98016100
 H                  4.13227300    1.59333800    3.32667800
 H                  0.64553600    2.31019100    2.00697800
 H                 -0.16618100    1.38998200    3.28865400
 C                  1.97097100    1.68029200    3.60944800
 C                  1.92004400    3.10113500    4.18861800
 H                  1.01079000    3.24875800    4.78481500
 H                  2.77995700    3.28668100    4.84410200
 H                  1.93034800    3.86069300    3.39704300
 C                  1.98778400    0.64495100    4.74721500
 H                  2.87913000    0.77056100    5.37444400
 H                  1.10566700    0.76185200    5.38905600
 H                  1.98867400   -0.38005600    4.36342000
 C                  1.73870900   -4.16734200    1.63409500
 C                  4.02750400   -3.71761800    0.84834700
 O                  3.67113100   -2.33854200    0.70935900
 O                  1.44805500   -2.76878300    1.53420800
 B                  2.37001000   -1.92864400    0.93768500
 H                  1.45470200   -4.65868300    0.69184000
 H                  1.09786300   -4.56845200    2.42753700
 H                  3.87548300   -4.21649300   -0.12019100
 H                  5.09950400   -3.74895100    1.07554300
 C                  3.21987500   -4.43942900    1.93800600
 C                  3.48781700   -5.94891000    1.85476500
 H                  4.54950000   -6.16729700    2.02418600
 H                  2.91223600   -6.49010000    2.61590400
 H                  3.21298500   -6.35441500    0.87315600
 C                  3.59814100   -3.91045500    3.33242100
 H                  2.98986600   -4.39134400    4.10848200
 H                  4.65208400   -4.12159500    3.55167300
 H                  3.45195300   -2.82868100    3.41191200
 C                  2.54218100    3.58210800   -2.87676300
 C                  0.24563200    2.88651700   -2.31959600
 O                  0.78394600    1.77825600   -1.59926800
 O                  3.02606900    2.45846300   -2.14120800
 B                  2.14625400    1.56538400   -1.54828200
 H                  2.45077500    3.29760900   -3.93534700
 H                  3.30601900    4.36695700   -2.81124300
 H                  0.01684600    2.56151300   -3.34524800
 H                 -0.70420600    3.15435400   -1.84058100
 C                  1.19062600    4.09822800   -2.35911700
 C                  0.63557000    5.14651200   -3.33392500
 H                 -0.34266500    5.51306900   -2.99866600
 H                  1.30768200    6.01087700   -3.40318900
 H                  0.51256100    4.73395500   -4.34292800
 C                  1.34714300    4.71543500   -0.95805800
 H                  2.02255400    5.57937900   -0.98872200
 H                  0.37814000    5.05952300   -0.57549600
 H                  1.75635300    3.99992900   -0.23716300

124    
19-IMB2    SCF Done:  E(RM06) =  -2586.94607530
 C                 -1.23139100   -0.81804100    0.53154900
 C                 -2.57020600   -0.06045300    0.31143000
 C                 -5.08477200   -2.71000500    1.87579000
 C                 -4.93783800   -4.02319900    1.40035900
 C                 -6.34884200   -2.31487800    2.34032600
 C                 -6.01534800   -4.91169600    1.38916500
 H                 -3.96554100   -4.34900800    1.03584900
 C                 -7.43063900   -3.19925800    2.33201500
 H                 -6.48355400   -1.30181600    2.71434700
 C                 -7.26796800   -4.50279400    1.85592600
 H                 -5.87618500   -5.92513800    1.01982500
 H                 -8.39971300   -2.87080100    2.70060400
 H                 -8.10733300   -5.19374300    1.85117000
 C                 -3.92299500   -1.73986000    1.84861700
 H                 -2.99282900   -2.27736800    2.06476000
 C                 -0.57481900   -0.87161700    1.72173600
 C                  0.63505300   -1.77433000    1.97100600
 H                  0.30811600   -2.50096400    2.74987900
 H                  0.84145000   -2.38336300    1.07681300
 O                  1.75955500   -1.09552000    2.43935600
 C                 -3.79213600   -1.03597500    0.48049800
 H                 -3.73021600   -1.81443400   -0.28914300
 H                 -4.71417200   -0.47642700    0.29068200
 H                 -4.05544800   -0.98662900    2.63154300
 C                 -0.93517700   -0.11446500    2.98381200
 H                 -1.95746700    0.26748200    3.00435500
 H                 -0.82057900   -0.76900500    3.85849100
 H                 -0.25009800    0.72777900    3.13831600
 C                  4.41574500    0.60486300    0.41002800
 C                  5.60156900    2.11776600   -0.78994400
 C                  6.42160100    1.06271600   -0.54034600
 N                  5.68141400    0.14804100    0.19318900
 H                  5.78391200    3.03572300   -1.32685400
 H                  7.44984300    0.89234700   -0.81937700
 N                  4.38176100    1.82173900   -0.20158300
 Cu                 2.99749900   -0.26667800    1.37527700
 C                  3.45591800    4.02889700    0.48521600
 C                  2.19579500    4.90875600    0.47068400
 C                  1.67666000    5.13045100   -0.95789500
 C                  1.43496400    3.79398400   -1.67580200
 C                  2.69167400    2.90955400   -1.66631800
 C                  3.19309200    2.69345700   -0.22970300
 H                  0.75154600    5.72082000   -0.93618300
 H                  1.41253100    4.42353400    1.07072500
 H                  2.41285600    5.86973400    0.95364100
 H                  4.27720300    4.55819100   -0.01847600
 H                  3.77981900    3.83441900    1.51523700
 H                  0.61532500    3.25589100   -1.17938200
 H                  1.11783100    3.96899900   -2.71167300
 H                  2.48194200    1.93697400   -2.12771800
 H                  3.48273300    3.38888800   -2.26031700
 H                  2.41351600    5.71945300   -1.52418800
 C                  6.59583600   -2.06506200   -0.48323000
 C                  7.09310200   -3.42210800    0.04022200
 C                  8.23348000   -3.25337900    1.05519800
 C                  7.81964100   -2.32804200    2.20915800
 C                  7.32603400   -0.96692700    1.69266600
 C                  6.18300400   -1.15004800    0.68113700
 H                  8.53825600   -4.23222600    1.44666100
 H                  6.25700600   -3.95289600    0.51813300
 H                  7.41901100   -4.04405800   -0.80277500
 H                  7.39619100   -1.58091700   -1.06011000
 H                  5.74373400   -2.19894900   -1.16105000
 H                  7.01685400   -2.80688200    2.78834700
 H                  8.65842500   -2.17704900    2.89991600
 H                  6.97976100   -0.33998300    2.52375600
 H                  8.15805800   -0.43505100    1.21025100
 H                  9.11205700   -2.82877500    0.54711500
 H                  2.43196800    2.13773400    0.32821100
 H                  5.32645500   -1.59890000    1.19582400
 C                  1.12607500   -2.61730000   -1.98806100
 C                 -1.09912600   -3.68446700   -2.08745300
 O                 -1.55535500   -2.69930100   -1.15181200
 O                  0.58013100   -1.61441000   -1.12571300
 B                 -0.70490700   -1.73791800   -0.64527900
 H                  1.56475300   -3.41065000   -1.36528500
 H                  1.94197300   -2.14863700   -2.55055100
 H                 -0.81818500   -4.58266300   -1.51992400
 H                 -1.95374300   -3.94802700   -2.72180900
 C                  0.08690600   -3.21806000   -2.94625200
 C                  0.69550600   -4.42927800   -3.66829600
 H                 -0.04071400   -4.89820200   -4.33313000
 H                  1.55172500   -4.12684800   -4.28405200
 H                  1.04216800   -5.19105500   -2.95894100
 C                 -0.36553000   -2.16540900   -3.97088300
 H                  0.48347400   -1.82676800   -4.57828600
 H                 -1.11959500   -2.58302100   -4.64948800
 H                 -0.79662800   -1.29328800   -3.47394300
 C                 -4.03917300    2.67055200    2.70208100
 C                 -1.92444300    3.49859600    1.74176400
 O                 -1.80934300    2.27031100    1.01431000
 O                 -3.86368200    1.46224500    1.95160400
 B                 -2.74528100    1.27251900    1.17428200
 H                 -3.61724000    2.51738400    3.70504900
 H                 -5.11869300    2.82446500    2.81389000
 H                 -1.36600500    3.39740600    2.68266700
 H                 -1.43212600    4.27402200    1.14348600
 C                 -3.38225400    3.88778800    2.03422600
 C                 -3.40431500    5.07668300    3.00586600
 H                 -2.92130900    5.95467600    2.55919400
 H                 -4.43498900    5.35678100    3.25606800
 H                 -2.88118300    4.84406900    3.94158500
 C                 -4.12191900    4.25394600    0.73497000
 H                 -5.15522400    4.55189500    0.95171600
 H                 -3.62817300    5.09457200    0.23157900
 H                 -4.15781200    3.41263800    0.03599900
 C                 -4.12604400    1.86991300   -2.68082700
 C                 -1.78559300    1.36356600   -3.25850800
 O                 -1.65947100    0.63911100   -2.02455500
 O                 -3.92392600    1.16408000   -1.45107300
 B                 -2.70604600    0.59792500   -1.13982200
 H                 -3.94237800    2.93773700   -2.49974800
 H                 -5.18284500    1.75442900   -2.94797100
 H                 -1.45016500    2.39448100   -3.08355700
 H                 -1.09379400    0.90399400   -3.97197700
 C                 -3.21937500    1.36379500   -3.81141500
 C                 -3.30189200    2.33198100   -5.00089800
 H                 -2.64924200    2.00252300   -5.81869200
 H                 -4.32524000    2.38177000   -5.39262300
 H                 -2.99991000    3.34751800   -4.71655300
 C                 -3.64308100   -0.04787900   -4.25497000
 H                 -4.67281300   -0.03728800   -4.63280900
 H                 -2.99358200   -0.41212300   -5.05967500
 H                 -3.59824300   -0.77134100   -3.43439300

85   
22-TSB2    SCF Done:  E(RM06) =  -1728.36031010
 O                  1.26789600   -0.22048400    0.84439300
 C                 -2.36455800    0.54245300   -0.02097800
 C                 -4.24953900    1.63934300   -0.62541800
 C                 -4.60332300    0.36679100   -0.30269600
 N                 -3.43884900   -0.28907700    0.06515700
 H                 -4.85021700    2.47097000   -0.95955800
 H                 -5.56897000   -0.11419900   -0.30435900
 N                 -2.87791200    1.72885300   -0.44723200
 Cu                -0.52623000    0.13671400    0.36181100
 C                 -2.10938000    3.36289100   -2.16059800
 C                 -1.23494600    4.60561700   -2.39313100
 C                 -1.63430500    5.76104900   -1.46311200
 C                 -1.60796100    5.32634100    0.00984300
 C                 -2.48310200    4.08558500    0.24987900
 C                 -2.06660100    2.93806100   -0.68412600
 H                 -0.96447200    6.61674300   -1.61572800
 H                 -0.18196500    4.34329100   -2.21550200
 H                 -1.30878000    4.91525400   -3.44300000
 H                 -3.14708200    3.58621900   -2.44549600
 H                 -1.77286800    2.52935800   -2.78946500
 H                 -0.57292800    5.09933200    0.30347400
 H                 -1.94595500    6.14474400    0.65753400
 H                 -2.40630400    3.75345600    1.29268700
 H                 -3.53666000    4.33969600    0.06681200
 H                 -2.64739100    6.10264200   -1.72292800
 C                 -4.17027900   -1.95126000    1.76815200
 C                 -4.04429700   -3.41772700    2.21178700
 C                 -4.44534900   -4.38532700    1.08824500
 C                 -3.64125900   -4.11707400   -0.19272400
 C                 -3.76507800   -2.65262200   -0.64307700
 C                 -3.35449700   -1.69894800    0.49028300
 H                 -4.30028600   -5.42298700    1.41443300
 H                 -3.00432500   -3.61648300    2.50882300
 H                 -4.66265100   -3.58636800    3.10208000
 H                 -5.22694800   -1.71631800    1.57818700
 H                 -3.82567600   -1.27566800    2.56089300
 H                 -2.58176400   -4.35001600   -0.01247200
 H                 -3.97529200   -4.77929700   -1.00106100
 H                 -3.13874800   -2.46330800   -1.52364100
 H                 -4.80451000   -2.44530700   -0.93358600
 H                 -5.51818300   -4.26855200    0.87439500
 H                 -1.04376100    2.63453100   -0.43532900
 H                 -2.29312200   -1.85397500    0.71394200
 C                  4.53921300    0.19220600   -1.02723900
 H                  4.48329400   -0.68895700   -1.67407700
 C                  4.88481400    1.40961600   -1.88284800
 H                  5.86625200    1.28384400   -2.35606000
 H                  4.13708100    1.55302600   -2.67054200
 H                  4.91759600    2.31954800   -1.27062700
 C                  5.56529800   -0.06115100    0.07676300
 H                  5.68084700    0.82286800    0.71587000
 H                  5.25454000   -0.90322700    0.70092100
 H                  6.54557900   -0.28829900   -0.36008400
 O                  3.20945900    0.36409600   -0.49507200
 H                  1.79266400    0.68494600    1.27677600
 C                  3.29251200    1.67790000    2.66036800
 H                  3.92557500    0.76895400    2.69389600
 C                  4.21952500    2.89491200    2.75510500
 H                  4.82361300    2.87551800    3.67180900
 H                  4.90313800    2.93077100    1.89799900
 H                  3.62919100    3.82066800    2.75052200
 C                  2.34010900    1.61521700    3.86172500
 H                  1.69990800    2.50717100    3.88697000
 H                  1.69150000    0.73353100    3.79183700
 H                  2.88849600    1.55850700    4.81137300
 O                  2.56360800    1.72776800    1.45399700
 H                  3.14599200    1.06978100    0.30874100
 C                  1.87376100   -2.32429900   -2.09403900
 C                  3.32372400   -3.06939900   -0.24259600
 O                  2.88044400   -1.96351600    0.52214600
 O                  1.41357400   -1.25372500   -1.28931300
 B                  2.10295900   -0.92865400   -0.08072800
 H                  2.73233900   -2.00211400   -2.70844000
 H                  1.06547100   -2.58667000   -2.79104900
 H                  4.25756200   -2.82176500   -0.77616900
 H                  3.56735400   -3.87975800    0.45951200
 C                  2.28088200   -3.55658000   -1.26611500
 C                  2.91421700   -4.61039200   -2.18467700
 H                  3.24543200   -5.48551900   -1.61095200
 H                  2.19539600   -4.96125900   -2.93629100
 H                  3.78658700   -4.21082200   -2.71755300
 C                  1.05616200   -4.14997800   -0.54934200
 H                  0.30372800   -4.48365200   -1.27602000
 H                  1.34218500   -5.01792300    0.05871600
 H                  0.58641600   -3.41526200    0.11162200

85    
20-IMB2  SCF Done:  E(RM06) =  -1728.38848140
 O                  1.10575500   -0.88563800    1.08952000
 C                 -2.02350000    1.12861100    0.07491400
 C                 -3.35415100    2.85749400   -0.53154100
 C                 -4.16332700    1.82624600   -0.17156300
 N                 -3.33339400    0.77833800    0.19669300
 H                 -3.59561500    3.85049400   -0.87746200
 H                 -5.23946900    1.75553200   -0.14559700
 N                 -2.05025300    2.41419500   -0.37341800
 Cu                -0.45799500    0.05925200    0.41853900
 C                 -0.72877900    3.49197400   -2.18262100
 C                  0.54781800    4.29037000   -2.48938800
 C                  0.61850500    5.58306200   -1.66252500
 C                  0.48692000    5.29254600   -0.15985500
 C                 -0.79049600    4.49715700    0.15406800
 C                 -0.84291500    3.20512900   -0.67656100
 H                  1.56042100    6.10905300   -1.86355200
 H                  1.42532100    3.66678900   -2.26484100
 H                  0.59035800    4.51803800   -3.56171900
 H                 -1.60831800    4.06346700   -2.51140100
 H                 -0.73442300    2.54386700   -2.73435500
 H                  1.36152600    4.71781500    0.17767900
 H                  0.48640900    6.22829900    0.41279000
 H                 -0.83921600    4.24813100    1.22143700
 H                 -1.67069700    5.11357400   -0.07581600
 H                 -0.19271700    6.25796700   -1.97387900
 C                 -4.63464400   -0.44404400    1.93134200
 C                 -5.08778000   -1.83638000    2.39985900
 C                 -5.84229700   -2.58771900    1.29305100
 C                 -5.00414500   -2.67567300    0.00904600
 C                 -4.54971100   -1.28646000   -0.46671500
 C                 -3.79321500   -0.54776500    0.64918600
 H                 -6.11280500   -3.59411900    1.63680500
 H                 -4.20576800   -2.42072600    2.69950900
 H                 -5.71652300   -1.73630700    3.29319900
 H                 -5.51734000    0.18092800    1.73629100
 H                 -4.04978900    0.05654600    2.71297900
 H                 -4.11897200   -3.30078300    0.19572700
 H                 -5.57406600   -3.16852700   -0.78832600
 H                 -3.90478000   -1.37114200   -1.35011400
 H                 -5.42785000   -0.69513500   -0.76163600
 H                 -6.78504400   -2.06394100    1.07611100
 H                 -0.00965500    2.55948500   -0.37812900
 H                 -2.87166000   -1.09595300    0.87361800
 C                  3.98289600   -0.81563000   -1.27169800
 H                  3.51796500   -1.43739000   -2.05029100
 C                  4.40012100    0.50855500   -1.91422700
 H                  5.13010200    0.34967600   -2.71799600
 H                  3.52848100    1.02206700   -2.33639300
 H                  4.85629400    1.17210400   -1.16789000
 C                  5.18313400   -1.57806800   -0.70175900
 H                  5.70774900   -0.96836800    0.04585700
 H                  4.84633100   -2.49873900   -0.21614000
 H                  5.90153500   -1.83697900   -1.49062700
 O                  3.02557400   -0.54740200   -0.25519400
 H                  1.69727600   -0.34034800    1.65238400
 C                  4.04761600    0.22870700    3.02924600
 H                  4.19488100   -0.84140800    2.81612000
 C                  5.39065300    0.94865700    2.89953400
 H                  6.12649500    0.53873300    3.60249600
 H                  5.79737400    0.84166700    1.88666000
 H                  5.27225700    2.01936900    3.10732600
 C                  3.44827600    0.37400500    4.42310700
 H                  3.26898600    1.43138700    4.65493300
 H                  2.49334500   -0.15954400    4.49269000
 H                  4.12582100   -0.03412200    5.18187800
 O                  3.09918300    0.76587000    2.09399200
 H                  3.32513300    0.43020900    1.18877400
 C                  0.68514200   -2.24389500   -2.20690400
 C                  2.05963400   -3.79784200   -0.87484000
 O                  2.19894100   -2.82498000    0.13217100
 O                  0.86549700   -1.25941700   -1.20839200
 B                  1.83782200   -1.43761000   -0.10880800
 H                  1.45407300   -2.13749900   -2.99273800
 H                 -0.28635700   -2.05944400   -2.68938500
 H                  2.89690900   -3.74636700   -1.59656600
 H                  2.12179300   -4.78832300   -0.39762300
 C                  0.73769300   -3.68125700   -1.65827300
 C                  0.73685700   -4.67613100   -2.82698300
 H                  0.79496200   -5.71065200   -2.46465000
 H                 -0.18141300   -4.58638200   -3.42202200
 H                  1.58781900   -4.50994800   -3.50007800
 C                 -0.46105500   -3.95403900   -0.73528800
 H                 -1.40758300   -3.85038400   -1.28286400
 H                 -0.41937400   -4.97441800   -0.33180700
 H                 -0.47700700   -3.25936100    0.10967000

56    
23-TSB2    SCF Done:  E(RM06) =  -1162.77712434
 O                  0.33738900    2.34104500    2.38109300
 C                 -0.14315700   -0.75716200    0.07742900
 C                 -0.98998800   -2.71496900   -0.69104900
 C                  0.36357100   -2.83381100   -0.67853000
 N                  0.86488600   -1.62906000   -0.20678000
 H                 -1.75282700   -3.41778600   -0.98787800
 H                  0.99778700   -3.65951100   -0.96152100
 N                 -1.28224500   -1.44044500   -0.22692800
 Cu                 0.01514000    1.04625800    0.75277000
 C                 -3.37086000   -0.79721500   -1.41910200
 C                 -4.76867600   -0.18331000   -1.23974100
 C                 -5.59501500   -0.95144600   -0.19726300
 C                 -4.85039300   -1.05051800    1.14264600
 C                 -3.45279600   -1.66653500    0.96928500
 C                 -2.63688400   -0.88230500   -0.07118800
 H                 -6.56784300   -0.46447200   -0.05325700
 H                 -4.66404800    0.86402900   -0.92109500
 H                 -5.28958600   -0.16673400   -2.20509700
 H                 -3.46642500   -1.80591600   -1.84497100
 H                 -2.77391700   -0.20353700   -2.12238700
 H                 -4.75023500   -0.04537500    1.57768900
 H                 -5.42870100   -1.64642200    1.85961100
 H                 -2.91239100   -1.67770400    1.92408800
 H                 -3.55169200   -2.71080200    0.64114300
 H                 -5.80175800   -1.96457400   -0.57295000
 C                  2.93312700   -2.22569000    1.04099000
 C                  4.41443600   -1.86872000    1.24322200
 C                  5.19350400   -1.91490800   -0.07979200
 C                  4.54108300   -1.01875000   -1.14312500
 C                  3.06021600   -1.37414700   -1.35224800
 C                  2.29321800   -1.31721700   -0.02132700
 H                  6.23456300   -1.60905400    0.08430500
 H                  4.48646300   -0.85878000    1.67241200
 H                  4.86086100   -2.55315900    1.97523000
 H                  2.84933400   -3.27368400    0.72050400
 H                  2.37923000   -2.12998100    1.98312800
 H                  4.61905900    0.03250600   -0.82979000
 H                  5.07726800   -1.10243800   -2.09658800
 H                  2.59487400   -0.68888600   -2.07157400
 H                  2.98316200   -2.38652100   -1.77306800
 H                  5.22322900   -2.95135400   -0.44756700
 H                 -2.47151300    0.13411000    0.30383900
 H                  2.30232700   -0.28512400    0.34675400
 H                 -0.46195800    2.40136700    2.92923900
 C                  0.96669200    3.82177100   -0.50927200
 H                  1.96126500    3.58194400   -0.08113300
 C                  0.98304800    3.38639900   -1.97792900
 H                  1.77463000    3.89583200   -2.54323600
 H                  1.14895800    2.30456000   -2.05329200
 H                  0.02010100    3.61456700   -2.45365700
 C                  0.76615500    5.33823500   -0.38221800
 H                 -0.19921100    5.63127500   -0.81551700
 H                  0.76739400    5.63828300    0.67305000
 H                  1.55911300    5.89919800   -0.89514000
 O                 -0.04637900    3.13531000    0.19013600
 H                  0.16316400    3.00015000    1.40978900

89   
21-IMB2  SCF Done:  E(RM06) =  -1830.02193151
 O                 -1.17816900    0.03513600   -1.62865800
 C                  2.39960900    0.06552800   -0.18423400
 C                  4.44986400    0.77456100    0.46154200
 C                  4.49281900   -0.58067800    0.38376000
 N                  3.23241400   -1.00115800   -0.01137300
 H                  5.21452900    1.48449400    0.73342700
 H                  5.30199300   -1.26696500    0.57595500
 N                  3.16376300    1.15554500    0.11265900
 Cu                 0.57553900    0.05990200   -0.83113900
 C                  2.80456500    3.27935000    1.38808300
 C                  2.25610700    4.71408700    1.29020900
 C                  2.93909900    5.50916900    0.16810900
 C                  2.83480900    4.77355300   -1.17560000
 C                  3.38270100    3.33848900   -1.08450100
 C                  2.67934400    2.55431600    0.03721400
 H                  2.49089300    6.50738100    0.08698100
 H                  1.17443800    4.67564900    1.10096600
 H                  2.38747200    5.22383600    2.25236200
 H                  3.86024200    3.31360400    1.68904100
 H                  2.26654700    2.71463000    2.15845500
 H                  1.78205300    4.73921300   -1.48898100
 H                  3.37517800    5.32466300   -1.95474900
 H                  3.24543000    2.81424200   -2.03774900
 H                  4.46206000    3.37029300   -0.88412000
 H                  3.99846700    5.65976300    0.42030800
 C                  3.60093700   -3.02461100   -1.43510700
 C                  3.14609600   -4.47311500   -1.68849100
 C                  3.28756000   -5.34264000   -0.43102100
 C                  2.55040300   -4.71786400    0.76200200
 C                  3.00791600   -3.27120700    1.02102800
 C                  2.84160400   -2.41230000   -0.24461600
 H                  2.90208100   -6.35133900   -0.62544800
 H                  2.09581700   -4.47106900   -2.01155100
 H                  3.72682400   -4.90103100   -2.51458600
 H                  4.67884900   -3.01246400   -1.22507600
 H                  3.43800900   -2.40984900   -2.32808400
 H                  1.46937900   -4.72551400    0.56553700
 H                  2.70877300   -5.32012500    1.66479900
 H                  2.43374000   -2.82886100    1.84340900
 H                  4.06307500   -3.27399300    1.32595400
 H                  4.35265400   -5.45546500   -0.18328600
 H                  1.61829400    2.45901600   -0.21367800
 H                  1.77804700   -2.36008200   -0.49681800
 C                 -4.49072000   -1.27796300   -0.63543400
 C                 -4.49351300    1.19137800   -0.44057600
 O                 -3.19408400    1.20727700   -0.97814800
 O                 -3.18782600   -1.20842500   -1.15880200
 B                 -2.41358300   -0.02625000   -0.71219600
 H                 -4.46274400   -1.43082700    0.46171000
 H                 -4.98970700   -2.16276500   -1.06181700
 H                 -4.45774600    1.16760300    0.66619600
 H                 -4.99596000    2.13147900   -0.71872100
 C                 -5.33645800   -0.01358300   -0.92264600
 C                 -6.65630100   -0.07768100   -0.13973300
 H                 -7.26177600    0.82296000   -0.30600700
 H                 -7.26290800   -0.93953400   -0.44763700
 H                 -6.48348800   -0.16444500    0.94052500
 C                 -5.63037200    0.10994400   -2.42543900
 H                 -6.18048600   -0.76508500   -2.79654100
 H                 -6.24183300    0.99768600   -2.63588900
 H                 -4.70324600    0.19657900   -2.99714700
 C                 -1.19929700   -1.50758300    2.92491100
 C                 -1.27645800    0.94065400    3.11471300
 O                 -1.69638500    1.00021300    1.74584000
 O                 -1.62788800   -1.38472200    1.56279800
 B                 -1.85893600   -0.14582300    0.97448800
 H                 -0.10086900   -1.55088800    2.94454900
 H                 -1.57170200   -2.47051900    3.29495200
 H                 -0.18338400    1.05311100    3.15104700
 H                 -1.71166800    1.80926600    3.62358800
 C                 -1.68578200   -0.35972500    3.82225400
 C                 -0.98864100   -0.44282300    5.18962900
 H                 -1.29514600    0.38705800    5.83801100
 H                 -1.24520400   -1.37571400    5.70623200
 H                  0.10277600   -0.40430100    5.09044100
 C                 -3.21089900   -0.42319500    4.01317400
 H                 -3.50196600   -1.36092000    4.50156900
 H                 -3.55820500    0.40470800    4.64283800
 H                 -3.74405800   -0.36431600    3.05989800
 C                 -1.36977400    0.10224300   -3.06171900
 H                 -2.38781200   -0.24378600   -3.25365400
 C                 -0.39121100   -0.84528100   -3.75443200
 H                 -0.55461700   -0.84621900   -4.83928600
 H                  0.64849900   -0.54000700   -3.57317100
 H                 -0.51703100   -1.86990400   -3.38896400
 C                 -1.21922700    1.54164100   -3.55206600
 H                 -1.94848200    2.18114200   -3.04995500
 H                 -0.21136200    1.92122800   -3.33740400
 H                 -1.37987200    1.60507400   -4.63617000

89  
24-TSB2   SCF Done:  E(RM06) =  -1830.00961276
 O                 -0.66323700    0.54456900   -1.98475400
 C                  2.31394900   -0.06271500    0.07039400
 C                  4.47109600    0.45967000    0.53941100
 C                  4.41870900   -0.87722400    0.30027600
 N                  3.09453200   -1.17809900    0.01456600
 H                  5.30583100    1.09449200    0.79327100
 H                  5.19965200   -1.62172900    0.30807400
 N                  3.17731700    0.93993700    0.39481900
 Cu                 0.35880300    0.05893800   -0.17763700
 C                  3.05208200    2.84950000    1.98637500
 C                  2.59584300    4.30834800    2.14901700
 C                  3.23717200    5.22281000    1.09458000
 C                  2.96892800    4.70753300   -0.32732500
 C                  3.42550800    3.24969200   -0.49668500
 C                  2.77085500    2.34680500    0.56123200
 H                  2.85816600    6.24701700    1.20265300
 H                  1.50137900    4.35579600    2.05379300
 H                  2.83890900    4.65918400    3.15975300
 H                  4.12952100    2.77775100    2.19143300
 H                  2.54119800    2.20134700    2.70921300
 H                  1.89228400    4.77438900   -0.54074200
 H                  3.47578700    5.34018900   -1.06662200
 H                  3.17340100    2.87953000   -1.49818600
 H                  4.51859600    3.19340700   -0.39595100
 H                  4.32310000    5.26826300    1.26567300
 C                  3.22791800   -3.09210200   -1.57174700
 C                  2.65132800   -4.47805300   -1.90285700
 C                  2.79016300   -5.44585900   -0.71820400
 C                  2.15581400   -4.86457800    0.55424400
 C                  2.73017700   -3.47916900    0.89165900
 C                  2.57739500   -2.52170800   -0.30120400
 H                  2.32832000   -6.41079600   -0.96308700
 H                  1.58818000   -4.37278500   -2.16347800
 H                  3.15380200   -4.88323700   -2.79001700
 H                  4.31337800   -3.17476700   -1.41973200
 H                  3.06996500   -2.39752800   -2.40591900
 H                  1.06892500   -4.77823600    0.41131500
 H                  2.30839000   -5.54302700    1.40289000
 H                  2.22432000   -3.05344300    1.76716200
 H                  3.79475000   -3.57627400    1.14733400
 H                  3.85669400   -5.64393000   -0.53438100
 H                  1.68766200    2.34083400    0.39806500
 H                  1.50969100   -2.36681800   -0.49102400
 C                 -3.96469600   -0.89392200   -1.21555700
 C                 -3.93785600    1.50056700   -0.58696400
 O                 -2.58820300    1.57323000   -1.01032800
 O                 -2.60869900   -0.77971300   -1.60776100
 B                 -1.86541400    0.36174700   -1.20110200
 H                 -4.01831000   -1.24928800   -0.17459600
 H                 -4.42586700   -1.66789900   -1.84502500
 H                 -3.97744700    1.29318500    0.49365600
 H                 -4.38585600    2.49196500   -0.74242000
 C                 -4.74522600    0.42968300   -1.34817300
 C                 -6.13200900    0.27534800   -0.70782600
 H                 -6.70096400    1.21194900   -0.77130100
 H                 -6.71708900   -0.50106200   -1.21768500
 H                 -6.06154900   -0.00135100    0.35149800
 C                 -4.89615900    0.82200500   -2.82734400
 H                 -5.44803500    0.05221100   -3.38246700
 H                 -5.44809200    1.76588000   -2.92659400
 H                 -3.92237700    0.95120400   -3.30877700
 C                 -1.93837600   -1.89576100    2.66809000
 C                 -1.94455700    0.49816500    3.27509000
 O                 -1.64522400    0.80445100    1.90680900
 O                 -1.64224000   -1.51165500    1.31892600
 B                 -1.37186600   -0.19057400    0.97482400
 H                 -0.98962500   -2.12720800    3.17403200
 H                 -2.51924200   -2.82516100    2.62135300
 H                 -0.99747500    0.46571700    3.83321600
 H                 -2.53078100    1.33492200    3.67446100
 C                 -2.70060900   -0.82619700    3.46617800
 C                 -2.69364800   -1.20350000    4.95570100
 H                 -3.21145900   -0.44342900    5.55432900
 H                 -3.20598100   -2.15998500    5.11954400
 H                 -1.67169400   -1.29841100    5.34336800
 C                 -4.15153600   -0.70561400    2.97362700
 H                 -4.68739000   -1.65420800    3.10459600
 H                 -4.69116100    0.06636900    3.53662200
 H                 -4.19495600   -0.43985600    1.91433400
 C                 -0.72131700    0.67466200   -3.41482600
 H                 -1.64838600    0.20003700   -3.76055800
 C                  0.46592000   -0.07163600   -4.01561000
 H                  0.45850000   -0.00105600   -5.11024400
 H                  1.41095000    0.35214400   -3.65194200
 H                  0.43626400   -1.13156600   -3.73850500
 C                 -0.73491200    2.15331800   -3.80249300
 H                 -1.58491900    2.66098800   -3.33702200
 H                  0.18591900    2.64605300   -3.46445900
 H                 -0.80759600    2.27283600   -4.89125200

89   
22-IMB2  SCF Done:  E(RM06) =  -1830.03103672
 C                 -2.04576900   -0.28823500    1.01904700
 C                 -3.68394800   -1.82554500    0.68970900
 C                 -2.92441500   -2.25663600    1.73198600
 N                 -1.93072000   -1.30669200    1.91674900
 H                 -4.55149500   -2.26755700    0.22433700
 H                 -3.00882200   -3.14357600    2.34094900
 N                 -3.13341400   -0.62401000    0.26986100
 Cu                -0.91269700    1.35474900    0.83079400
 C                 -3.52938300   -0.52115900   -2.18714400
 C                 -4.03248800    0.37516300   -3.33024800
 C                 -5.46417500    0.86958200   -3.07483700
 C                 -5.57547800    1.57879400   -1.71707300
 C                 -5.07745600    0.68541000   -0.56954900
 C                 -3.64207900    0.20510000   -0.83751300
 H                 -5.77984400    1.54464500   -3.88050300
 H                 -3.36133800    1.24045700   -3.42994500
 H                 -3.97985900   -0.17363400   -4.27880100
 H                 -4.12507000   -1.44461900   -2.15661100
 H                 -2.48563500   -0.81314700   -2.35560400
 H                 -4.97878600    2.50227100   -1.73895300
 H                 -6.61298900    1.87983200   -1.52520900
 H                 -5.10907800    1.22736200    0.38386900
 H                 -5.74158800   -0.18472200   -0.47009200
 H                 -6.15324900    0.01193600   -3.09385000
 C                 -1.47122200   -1.27887100    4.36423200
 C                 -0.35643000   -1.30998200    5.42212600
 C                  0.54094000   -2.54644300    5.26390800
 C                  1.11407400   -2.64145900    3.84205100
 C                  0.00290100   -2.61294600    2.78082300
 C                 -0.87982100   -1.36611900    2.94814300
 H                  1.35566200   -2.51819600    5.99854800
 H                  0.25659000   -0.40215200    5.32569400
 H                 -0.79978500   -1.28382800    6.42531100
 H                 -2.15494500   -2.12403200    4.52667800
 H                 -2.06467100   -0.36075600    4.45542800
 H                  1.79930000   -1.79912400    3.66889600
 H                  1.70732300   -3.55740200    3.72875000
 H                  0.43024600   -2.62267300    1.77070000
 H                 -0.61743000   -3.51501100    2.87808400
 H                 -0.04664600   -3.45130300    5.47916600
 H                 -2.97682700    1.07547400   -0.85169900
 H                 -0.26946800   -0.47452600    2.76748900
 C                  0.68716800   -3.70946400   -2.98330200
 H                  1.59772200   -4.26014800   -3.24630100
 C                  0.04411600   -4.36388800   -1.76236800
 H                 -0.24088200   -5.39954300   -1.98343400
 H                  0.74265200   -4.37610500   -0.91800500
 H                 -0.85577900   -3.81471600   -1.45921000
 C                 -0.24515600   -3.67084400   -4.18957200
 H                 -1.15492500   -3.10401000   -3.95791900
 H                  0.24745600   -3.19272200   -5.04374800
 H                 -0.53652600   -4.68587300   -4.48338200
 O                  1.03982700   -2.35070200   -2.66635400
 C                  4.57139000   -2.58950900   -1.64153000
 C                  3.78178900   -0.25039400   -1.49625500
 O                  2.48516600   -0.68765400   -1.92011500
 O                  3.25612400   -2.97389500   -2.06177700
 B                  2.28509800   -2.01311000   -2.21396300
 H                  5.18295400   -2.40831400   -2.53640400
 H                  5.00239500   -3.44630200   -1.11060300
 H                  4.34715600    0.07303400   -2.38181900
 H                  3.63148300    0.62665500   -0.85724100
 C                  4.56548600   -1.34058000   -0.74573200
 C                  6.01100000   -0.86814900   -0.52993700
 H                  6.03726000    0.03821500    0.08701600
 H                  6.59987800   -1.63770500   -0.01582100
 H                  6.50870400   -0.64235300   -1.48122300
 C                  3.90494500   -1.64855000    0.61093500
 H                  4.45669500   -2.43551800    1.13964600
 H                  3.89615800   -0.75490800    1.24652700
 H                  2.86849800   -1.98501400    0.49998600
 C                  0.43294900    5.31863800   -0.37350600
 C                  2.14082700    4.46791500    1.16805400
 O                  1.37809400    3.26338800    1.30639700
 O                 -0.29301900    4.09763900   -0.19009300
 B                  0.16648100    3.07207300    0.63909400
 H                  0.05755000    6.06582700    0.34178400
 H                  0.20263900    5.68727500   -1.38174200
 H                  1.85573300    5.16341200    1.97172200
 H                  3.19564400    4.20562700    1.32255500
 C                  1.94823600    5.14857500   -0.19449800
 C                  2.62563400    6.52625900   -0.18502900
 H                  3.70833200    6.43082600   -0.03321200
 H                  2.46980300    7.04709700   -1.13849900
 H                  2.22955700    7.16521000    0.61427300
 C                  2.53601000    4.28523400   -1.32445900
 H                  2.38867000    4.76836800   -2.29860100
 H                  3.61442000    4.13984000   -1.18186300
 H                  2.06702600    3.29690400   -1.36731800

89   
25-TSB2    SCF Done:  E(RM06) =  -1830.00961276
 O                 -0.66323700    0.54456900   -1.98475400
 C                  2.31394900   -0.06271500    0.07039400
 C                  4.47109600    0.45967000    0.53941100
 C                  4.41870900   -0.87722400    0.30027600
 N                  3.09453200   -1.17809900    0.01456600
 H                  5.30583100    1.09449200    0.79327100
 H                  5.19965200   -1.62172900    0.30807400
 N                  3.17731700    0.93993700    0.39481900
 Cu                 0.35880300    0.05893800   -0.17763700
 C                  3.05208200    2.84950000    1.98637500
 C                  2.59584300    4.30834800    2.14901700
 C                  3.23717200    5.22281000    1.09458000
 C                  2.96892800    4.70753300   -0.32732500
 C                  3.42550800    3.24969200   -0.49668500
 C                  2.77085500    2.34680500    0.56123200
 H                  2.85816600    6.24701700    1.20265300
 H                  1.50137900    4.35579600    2.05379300
 H                  2.83890900    4.65918400    3.15975300
 H                  4.12952100    2.77775100    2.19143300
 H                  2.54119800    2.20134700    2.70921300
 H                  1.89228400    4.77438900   -0.54074200
 H                  3.47578700    5.34018900   -1.06662200
 H                  3.17340100    2.87953000   -1.49818600
 H                  4.51859600    3.19340700   -0.39595100
 H                  4.32310000    5.26826300    1.26567300
 C                  3.22791800   -3.09210200   -1.57174700
 C                  2.65132800   -4.47805300   -1.90285700
 C                  2.79016300   -5.44585900   -0.71820400
 C                  2.15581400   -4.86457800    0.55424400
 C                  2.73017700   -3.47916900    0.89165900
 C                  2.57739500   -2.52170800   -0.30120400
 H                  2.32832000   -6.41079600   -0.96308700
 H                  1.58818000   -4.37278500   -2.16347800
 H                  3.15380200   -4.88323700   -2.79001700
 H                  4.31337800   -3.17476700   -1.41973200
 H                  3.06996500   -2.39752800   -2.40591900
 H                  1.06892500   -4.77823600    0.41131500
 H                  2.30839000   -5.54302700    1.40289000
 H                  2.22432000   -3.05344300    1.76716200
 H                  3.79475000   -3.57627400    1.14733400
 H                  3.85669400   -5.64393000   -0.53438100
 H                  1.68766200    2.34083400    0.39806500
 H                  1.50969100   -2.36681800   -0.49102400
 C                 -3.96469600   -0.89392200   -1.21555700
 C                 -3.93785600    1.50056700   -0.58696400
 O                 -2.58820300    1.57323000   -1.01032800
 O                 -2.60869900   -0.77971300   -1.60776100
 B                 -1.86541400    0.36174700   -1.20110200
 H                 -4.01831000   -1.24928800   -0.17459600
 H                 -4.42586700   -1.66789900   -1.84502500
 H                 -3.97744700    1.29318500    0.49365600
 H                 -4.38585600    2.49196500   -0.74242000
 C                 -4.74522600    0.42968300   -1.34817300
 C                 -6.13200900    0.27534800   -0.70782600
 H                 -6.70096400    1.21194900   -0.77130100
 H                 -6.71708900   -0.50106200   -1.21768500
 H                 -6.06154900   -0.00135100    0.35149800
 C                 -4.89615900    0.82200500   -2.82734400
 H                 -5.44803500    0.05221100   -3.38246700
 H                 -5.44809200    1.76588000   -2.92659400
 H                 -3.92237700    0.95120400   -3.30877700
 C                 -1.93837600   -1.89576100    2.66809000
 C                 -1.94455700    0.49816500    3.27509000
 O                 -1.64522400    0.80445100    1.90680900
 O                 -1.64224000   -1.51165500    1.31892600
 B                 -1.37186600   -0.19057400    0.97482400
 H                 -0.98962500   -2.12720800    3.17403200
 H                 -2.51924200   -2.82516100    2.62135300
 H                 -0.99747500    0.46571700    3.83321600
 H                 -2.53078100    1.33492200    3.67446100
 C                 -2.70060900   -0.82619700    3.46617800
 C                 -2.69364800   -1.20350000    4.95570100
 H                 -3.21145900   -0.44342900    5.55432900
 H                 -3.20598100   -2.15998500    5.11954400
 H                 -1.67169400   -1.29841100    5.34336800
 C                 -4.15153600   -0.70561400    2.97362700
 H                 -4.68739000   -1.65420800    3.10459600
 H                 -4.69116100    0.06636900    3.53662200
 H                 -4.19495600   -0.43985600    1.91433400
 C                 -0.72131700    0.67466200   -3.41482600
 H                 -1.64838600    0.20003700   -3.76055800
 C                  0.46592000   -0.07163600   -4.01561000
 H                  0.45850000   -0.00105600   -5.11024400
 H                  1.41095000    0.35214400   -3.65194200
 H                  0.43626400   -1.13156600   -3.73850500
 C                 -0.73491200    2.15331800   -3.80249300
 H                 -1.58491900    2.66098800   -3.33702200
 H                  0.18591900    2.64605300   -3.46445900
 H                 -0.80759600    2.27283600   -4.89125200

89   
23-IMB2    SCF Done:  E(RM06) =  -1830.03103672
 C                 -2.04576900   -0.28823500    1.01904700
 C                 -3.68394800   -1.82554500    0.68970900
 C                 -2.92441500   -2.25663600    1.73198600
 N                 -1.93072000   -1.30669200    1.91674900
 H                 -4.55149500   -2.26755700    0.22433700
 H                 -3.00882200   -3.14357600    2.34094900
 N                 -3.13341400   -0.62401000    0.26986100
 Cu                -0.91269700    1.35474900    0.83079400
 C                 -3.52938300   -0.52115900   -2.18714400
 C                 -4.03248800    0.37516300   -3.33024800
 C                 -5.46417500    0.86958200   -3.07483700
 C                 -5.57547800    1.57879400   -1.71707300
 C                 -5.07745600    0.68541000   -0.56954900
 C                 -3.64207900    0.20510000   -0.83751300
 H                 -5.77984400    1.54464500   -3.88050300
 H                 -3.36133800    1.24045700   -3.42994500
 H                 -3.97985900   -0.17363400   -4.27880100
 H                 -4.12507000   -1.44461900   -2.15661100
 H                 -2.48563500   -0.81314700   -2.35560400
 H                 -4.97878600    2.50227100   -1.73895300
 H                 -6.61298900    1.87983200   -1.52520900
 H                 -5.10907800    1.22736200    0.38386900
 H                 -5.74158800   -0.18472200   -0.47009200
 H                 -6.15324900    0.01193600   -3.09385000
 C                 -1.47122200   -1.27887100    4.36423200
 C                 -0.35643000   -1.30998200    5.42212600
 C                  0.54094000   -2.54644300    5.26390800
 C                  1.11407400   -2.64145900    3.84205100
 C                  0.00290100   -2.61294600    2.78082300
 C                 -0.87982100   -1.36611900    2.94814300
 H                  1.35566200   -2.51819600    5.99854800
 H                  0.25659000   -0.40215200    5.32569400
 H                 -0.79978500   -1.28382800    6.42531100
 H                 -2.15494500   -2.12403200    4.52667800
 H                 -2.06467100   -0.36075600    4.45542800
 H                  1.79930000   -1.79912400    3.66889600
 H                  1.70732300   -3.55740200    3.72875000
 H                  0.43024600   -2.62267300    1.77070000
 H                 -0.61743000   -3.51501100    2.87808400
 H                 -0.04664600   -3.45130300    5.47916600
 H                 -2.97682700    1.07547400   -0.85169900
 H                 -0.26946800   -0.47452600    2.76748900
 C                  0.68716800   -3.70946400   -2.98330200
 H                  1.59772200   -4.26014800   -3.24630100
 C                  0.04411600   -4.36388800   -1.76236800
 H                 -0.24088200   -5.39954300   -1.98343400
 H                  0.74265200   -4.37610500   -0.91800500
 H                 -0.85577900   -3.81471600   -1.45921000
 C                 -0.24515600   -3.67084400   -4.18957200
 H                 -1.15492500   -3.10401000   -3.95791900
 H                  0.24745600   -3.19272200   -5.04374800
 H                 -0.53652600   -4.68587300   -4.48338200
 O                  1.03982700   -2.35070200   -2.66635400
 C                  4.57139000   -2.58950900   -1.64153000
 C                  3.78178900   -0.25039400   -1.49625500
 O                  2.48516600   -0.68765400   -1.92011500
 O                  3.25612400   -2.97389500   -2.06177700
 B                  2.28509800   -2.01311000   -2.21396300
 H                  5.18295400   -2.40831400   -2.53640400
 H                  5.00239500   -3.44630200   -1.11060300
 H                  4.34715600    0.07303400   -2.38181900
 H                  3.63148300    0.62665500   -0.85724100
 C                  4.56548600   -1.34058000   -0.74573200
 C                  6.01100000   -0.86814900   -0.52993700
 H                  6.03726000    0.03821500    0.08701600
 H                  6.59987800   -1.63770500   -0.01582100
 H                  6.50870400   -0.64235300   -1.48122300
 C                  3.90494500   -1.64855000    0.61093500
 H                  4.45669500   -2.43551800    1.13964600
 H                  3.89615800   -0.75490800    1.24652700
 H                  2.86849800   -1.98501400    0.49998600
 C                  0.43294900    5.31863800   -0.37350600
 C                  2.14082700    4.46791500    1.16805400
 O                  1.37809400    3.26338800    1.30639700
 O                 -0.29301900    4.09763900   -0.19009300
 B                  0.16648100    3.07207300    0.63909400
 H                  0.05755000    6.06582700    0.34178400
 H                  0.20263900    5.68727500   -1.38174200
 H                  1.85573300    5.16341200    1.97172200
 H                  3.19564400    4.20562700    1.32255500
 C                  1.94823600    5.14857500   -0.19449800
 C                  2.62563400    6.52625900   -0.18502900
 H                  3.70833200    6.43082600   -0.03321200
 H                  2.46980300    7.04709700   -1.13849900
 H                  2.22955700    7.16521000    0.61427300
 C                  2.53601000    4.28523400   -1.32445900
 H                  2.38867000    4.76836800   -2.29860100
 H                  3.61442000    4.13984000   -1.18186300
 H                  2.06702600    3.29690400   -1.36731800

63   
E-P1'  SCF Done:  E(RM06) =  -1247.19322095
 C                  0.24924000   -1.85504800   -0.13184800
 C                 -0.61317500   -0.82112900    0.06392800
 C                  0.41262000    2.90678900   -0.54397400
 C                  1.74145300    3.29702300   -0.76732300
 C                 -0.46955800    3.84872200    0.00907900
 C                  2.17855500    4.58498100   -0.44625100
 H                  2.43791200    2.58449600   -1.20388300
 C                 -0.03836300    5.13683900    0.33232300
 H                 -1.50744400    3.57067800    0.18170200
 C                  1.28969900    5.51010000    0.10621400
 H                  3.21239700    4.86620900   -0.63201900
 H                 -0.74040600    5.85098800    0.75601700
 H                  1.62651900    6.51340500    0.35436400
 C                 -0.05204000    1.50170500   -0.86376200
 H                  0.60934000    1.05087600   -1.61204300
 C                 -0.17023100   -3.23594100   -0.49728100
 C                  0.73174500   -4.23586100   -0.57214000
 H                  0.43624500   -5.24316400   -0.85609200
 H                  1.78541400   -4.09978600   -0.34320200
 C                 -0.07803900    0.57444700    0.38158800
 H                  0.93305500    0.52313500    0.80440700
 H                 -0.70159600    1.04830600    1.15342000
 H                 -1.05710300    1.53067400   -1.30012500
 C                 -1.61675500   -3.54408400   -0.81631100
 H                 -1.99554900   -2.90580600   -1.62339200
 H                 -1.73175300   -4.58678200   -1.12926500
 H                 -2.26117700   -3.38907900    0.05736800
 C                  3.87465700   -1.97759800    1.26296000
 C                  3.95010000   -1.10221700   -1.05180100
 O                  2.51365300   -1.15342000   -1.07961100
 O                  2.44179800   -2.00416300    1.16088500
 B                  1.82063600   -1.64826600   -0.00644600
 H                  4.25023300   -2.97723600    1.00641600
 H                  4.11536900   -1.79109400    2.31542100
 H                  4.32798300   -2.03302200   -1.49571900
 H                  4.25233300   -0.27516400   -1.70367500
 C                  4.52798800   -0.91805400    0.36129200
 C                  6.04471000   -1.16027700    0.31751900
 H                  6.53720300   -0.42904000   -0.33506000
 H                  6.48445000   -1.06157400    1.31749800
 H                  6.28289700   -2.16269000   -0.05853800
 C                  4.24570100    0.49862400    0.89178200
 H                  4.65428400    0.61978500    1.90249000
 H                  4.71456400    1.25240000    0.24767700
 H                  3.17519300    0.72016600    0.93910000
 C                 -4.29150100   -0.37463100   -1.10560500
 C                 -4.29168900   -1.11397300    1.25089800
 O                 -2.85622000   -1.15536900    1.19844400
 O                 -2.85464400   -0.42385400   -1.08833000
 B                 -2.19581500   -0.84496100    0.03796600
 H                 -4.66018100   -1.33524300   -1.48946700
 H                 -4.57429000    0.40405600   -1.82233600
 H                 -4.67072700   -2.11979500    1.02566300
 H                 -4.56499900   -0.87700600    2.28510800
 C                 -4.89532100   -0.08886700    0.27817000
 C                 -6.41742100   -0.28477700    0.21475700
 H                 -6.87332800   -0.11728400    1.19812900
 H                 -6.87248000    0.42435200   -0.48744900
 H                 -6.68030300   -1.29850300   -0.11141800
 C                 -4.57007200    1.34607300    0.73036500
 H                 -4.97944200    2.07679400    0.02237300
 H                 -5.00759600    1.54817300    1.71543400
 H                 -3.49163300    1.52129800    0.80491300

47  
P3'  SCF Done:  E(RM06) =  -951.155442372
 C                 -0.77760700    2.13307800    0.11797800
 C                 -0.38144000    0.91401500   -0.18607400
 C                  3.23561600   -0.46064300    0.35097900
 C                  3.55411600   -1.62352600   -0.36797600
 C                  4.28341100    0.39056300    0.73254600
 C                  4.87716300   -1.92729700   -0.69574300
 H                  2.75519600   -2.29798600   -0.66973000
 C                  5.60900300    0.09111300    0.40774700
 H                  4.05738200    1.29505300    1.29382900
 C                  5.91089000   -1.06980800   -0.30853700
 H                  5.10152400   -2.83569300   -1.24975000
 H                  6.40578800    0.76308200    0.71754900
 H                  6.94174400   -1.30606700   -0.55987300
 C                  1.79574300   -0.11887600    0.66924300
 H                  1.75085600    0.50567600    1.57002000
 C                 -1.16998600    3.34410100    0.43294100
 C                 -1.63512900    4.34245000   -0.60545700
 H                 -2.67838200    4.62494700   -0.37866700
 H                 -1.03419700    5.26316800   -0.50040100
 O                 -1.52184900    3.80097800   -1.91286400
 C                 -1.19795600    3.84356300    1.86378800
 H                 -0.86314500    3.07260000    2.56328800
 H                 -0.55023700    4.72298100    1.98511800
 H                 -2.21353000    4.14952500    2.15125900
 C                  1.08963900    0.62926800   -0.48794400
 H                  1.62388500    1.56527600   -0.68881100
 H                  1.15971700    0.01433300   -1.39373600
 H                  1.23601000   -1.03676800    0.88470800
 C                 -3.68027000   -1.10719400    0.04150900
 C                 -1.90424200   -2.56366200   -0.86654700
 O                 -0.98981800   -1.46577200   -0.73862200
 O                 -2.71664300   -0.05108700    0.15187600
 B                 -1.42693300   -0.25738700   -0.25926400
 H                 -4.19631100   -1.00387700   -0.92273400
 H                 -4.41965000   -0.94924400    0.83488000
 H                 -2.30813900   -2.55587300   -1.88788000
 H                 -1.32072800   -3.48298800   -0.74405500
 C                 -3.04975300   -2.50460300    0.15669700
 C                 -4.10035900   -3.56659500   -0.19852700
 H                 -3.66916300   -4.57380100   -0.14668600
 H                 -4.94387100   -3.53038800    0.50166600
 H                 -4.49576100   -3.42062600   -1.21119900
 C                 -2.51887700   -2.74607000    1.58148200
 H                 -3.33544200   -2.69494200    2.31180100
 H                 -2.05923400   -3.73885200    1.65862200
 H                 -1.76537900   -2.00706800    1.87411700
 H                 -1.85756300    4.47226100   -2.52876100

26
B2cat2           SCF Done:  E(RM06) =  -812.578213630
 C                  2.93770600    0.69677400   -0.02822200
 C                  2.93847400   -0.69706700    0.02819500
 C                  4.11239500   -1.43272800    0.05821900
 C                  5.30747500   -0.69940200    0.02881500
 C                  5.30673600    0.70154300   -0.02840600
 C                  4.11090300    1.43363000   -0.05800400
 H                  4.10265500   -2.51700500    0.10198500
 H                  6.25411700   -1.23147600    0.05050000
 H                  6.25281900    1.23462000   -0.04991500
 H                  4.10009000    2.51789500   -0.10179900
 O                  1.63462300   -1.14527100    0.04584000
 O                  1.63340800    1.14355900   -0.04619500
 B                  0.84279900   -0.00133600   -0.00038300
 C                 -2.93769800    0.69675300    0.02821200
 C                 -2.93848200   -0.69708600   -0.02822500
 C                 -4.11243600   -1.43271500   -0.05801800
 C                 -5.30749000   -0.69936000   -0.02839600
 C                 -5.30672000    0.70158400    0.02884500
 C                 -4.11086300    1.43364100    0.05824800
 H                 -4.10274700   -2.51699200   -0.10179800
 H                 -6.25414400   -1.23142100   -0.04989500
 H                 -6.25279100    1.23467400    0.05054500
 H                 -4.09999900    2.51790600    0.10202600
 O                 -1.63465700   -1.14531300   -0.04611900
 O                 -1.63337500    1.14351900    0.04584000
 B                 -0.84279900   -0.00137300   -0.00044900

83
4-IMB3        SCF Done:  E(RM06) =  -1877.71017092
 C                  0.93412300    2.17072000   -0.18901000
 C                  2.15901900    2.58374800   -2.04956000
 C                  0.87224300    2.92488900   -2.32461000
 N                  0.13800400    2.66591700   -1.17752500
 H                  3.04360300    2.62688100   -2.66577500
 H                  0.42883500    3.32193900   -3.22450900
 N                  2.17844700    2.12453300   -0.74116100
 Cu                 0.39578200    1.66437900    1.58784800
 C                  4.00278100    0.43519300   -0.73313000
 C                  5.23806200   -0.06546500    0.03263900
 C                  6.26931700    1.05465100    0.23342700
 C                  5.63958600    2.27270400    0.92492000
 C                  4.40291200    2.78027200    0.16455700
 C                  3.37920600    1.64958600   -0.02834200
 H                  7.11947800    0.68543600    0.82097300
 H                  4.92362500   -0.44936600    1.01418900
 H                  5.68483800   -0.91033700   -0.50581700
 H                  4.29781400    0.71847600   -1.75305800
 H                  3.25477400   -0.36121500   -0.82429100
 H                  5.34583800    1.99768000    1.94848100
 H                  6.37241600    3.08397300    1.01650600
 H                  3.93139700    3.61199800    0.70263000
 H                  4.71065200    3.16337500   -0.81851000
 H                  6.67007100    1.35922300   -0.74482600
 C                 -1.66715300    4.37587300   -1.20466800
 C                 -3.17612100    4.60228200   -1.01778500
 C                 -4.00210400    3.70988500   -1.95613300
 C                 -3.63329800    2.22933700   -1.78352700
 C                 -2.12550000    1.99485400   -1.97394900
 C                 -1.31163100    2.89162100   -1.02706000
 H                 -5.07360600    3.85617400   -1.76981100
 H                 -3.44811100    4.38285400    0.02492600
 H                 -3.41225200    5.66009700   -1.18779900
 H                 -1.37176300    4.70286800   -2.21170600
 H                 -1.09364400    4.97684200   -0.48800100
 H                 -3.92548500    1.89664600   -0.77699800
 H                 -4.19381600    1.60723000   -2.49216100
 H                 -1.87207200    0.94399100   -1.78855100
 H                 -1.84830100    2.21659300   -3.01430700
 H                 -3.81862700    4.01092900   -2.99837800
 H                  3.00805700    1.33821900    0.95443200
 H                 -1.52619900    2.59737600    0.00617800
 C                 -0.42803700   -1.38685200    2.46494100
 C                 -0.68963900   -1.69794600    1.20396700
 C                  1.71779700   -3.84353500   -1.00639800
 C                  1.46592900   -3.90881200   -2.38537100
 C                  3.03765600   -4.02208600   -0.56348100
 C                  2.49959900   -4.14409900   -3.29509300
 H                  0.44822500   -3.77804000   -2.74772900
 C                  4.07515900   -4.25688900   -1.46929800
 H                  3.25190300   -3.98265200    0.50266000
 C                  3.80925600   -4.31842200   -2.83997700
 H                  2.28113300   -4.19523300   -4.35903200
 H                  5.08946600   -4.39792800   -1.10372200
 H                  4.61435100   -4.50468300   -3.54618200
 C                  0.60459400   -3.54152500   -0.02577700
 H                  0.80911800   -4.03091500    0.93447100
 C                 -0.17266300   -1.07206700    3.70800300
 C                  0.04226800    0.38106800    4.17893800
 H                 -0.59975000    0.48308500    5.08097500
 H                  1.08471900    0.39632000    4.57490300
 O                 -0.21422100    1.39348900    3.29584800
 C                 -0.05703100   -2.12766100    4.79077900
 H                 -0.15534200   -3.14119500    4.39125800
 H                  0.91375800   -2.05109100    5.29952700
 H                 -0.83275300   -1.98229900    5.55471500
 C                  0.43706500   -2.02225300    0.22109500
 H                  1.38206800   -1.61749000    0.60035100
 H                  0.24018900   -1.53115800   -0.74047400
 H                 -0.34252600   -3.94948500   -0.39957100
 C                 -4.36312900   -1.65673000    0.68120100
 C                 -3.90652800   -1.92096400   -0.61230500
 C                 -4.77379400   -2.08593000   -1.67929000
 C                 -6.14479400   -1.97443600   -1.39634700
 C                 -6.60312500   -1.70968300   -0.09993700
 C                 -5.71247600   -1.54387100    0.97298700
 H                 -4.40876400   -2.29251500   -2.68036800
 H                 -6.86249800   -2.09760700   -2.20241700
 H                 -7.67089000   -1.63053500    0.08347200
 H                 -6.05921700   -1.33868200    1.98079900
 O                 -2.52996900   -1.97806300   -0.59973400
 O                 -3.28448800   -1.54387900    1.52799800
 B                 -2.15428900   -1.74261000    0.72888600

109   
4-TSB3  SCF Done:  E(RM06) =  -2690.30760904
 C                 -2.95803300   -0.87885600    0.86863900
 C                 -4.14985100   -0.65513800    0.34631100
 C                 -7.12985800   -3.17949800    0.46272300
 C                 -8.21873200   -2.89478300   -0.37568000
 C                 -6.90853100   -4.51390200    0.83471900
 C                 -9.06172700   -3.91170800   -0.82922600
 H                 -8.40867400   -1.86467600   -0.67054600
 C                 -7.74900400   -5.53478000    0.38389600
 H                 -6.07224400   -4.75346700    1.48845500
 C                 -8.82927000   -5.23688800   -0.45071300
 H                 -9.90265600   -3.66855600   -1.47416300
 H                 -7.56232000   -6.56185900    0.68805900
 H                 -9.48632000   -6.02932200   -0.79986500
 C                 -6.19805300   -2.07788700    0.92113100
 H                 -5.75784500   -2.33874400    1.89128700
 O                  0.53800000   -0.48310400    0.86484400
 C                 -1.77352200   -1.13235100    1.36933100
 C                 -0.57331400   -1.29130400    0.44959700
 H                 -0.22262700   -2.32988800    0.50238500
 H                 -0.84663100   -1.07165100   -0.58636600
 C                 -1.53590200   -1.33470500    2.85076400
 H                 -2.46473300   -1.25940700    3.42290900
 H                 -1.09092900   -2.32225600    3.03526200
 H                 -0.83165400   -0.58499500    3.22910300
 C                 -5.05179000   -1.81352000   -0.08570400
 H                 -4.45656500   -2.72603800   -0.20198600
 H                 -5.48848700   -1.58590200   -1.06622700
 H                 -6.76501200   -1.15031000    1.06477400
 C                  3.71969600   -1.94055600   -0.78393300
 C                  4.66260400   -3.39724200   -2.23900600
 C                  4.76338200   -3.93904500   -0.99578000
 N                  4.18190800   -3.03490800   -0.12047800
 H                  4.98614000   -3.77496400   -3.19645600
 H                  5.19216200   -4.87426800   -0.67099100
 N                  4.02268500   -2.17678500   -2.08956600
 Cu                 2.86797000   -0.32213400   -0.01878700
 C                  4.99430900   -0.72834600   -3.86541400
 C                  4.65447300    0.27453100   -4.97962600
 C                  3.67685200   -0.32509800   -6.00143900
 C                  2.40781500   -0.85385500   -5.31633200
 C                  2.74190500   -1.85942500   -4.20259500
 C                  3.71365200   -1.23925000   -3.18597400
 H                  3.41263500    0.42597300   -6.75658800
 H                  4.20641800    1.17305600   -4.53108300
 H                  5.57745300    0.59844300   -5.47624500
 H                  5.54344900   -1.57891400   -4.29312600
 H                  5.64658600   -0.26603900   -3.11420400
 H                  1.84955900   -0.01067600   -4.88427300
 H                  1.74396500   -1.32647900   -6.05076300
 H                  1.82943300   -2.18274000   -3.68644200
 H                  3.20031000   -2.75568300   -4.64360100
 H                  4.17125900   -1.14987400   -6.53592600
 C                  3.23771300   -4.44898400    1.69717400
 C                  3.11860700   -4.60364500    3.22183500
 C                  4.49850700   -4.65132700    3.89474200
 C                  5.34471700   -3.42532100    3.52045600
 C                  5.46944500   -3.26690300    1.99655800
 C                  4.08046900   -3.21430900    1.34014900
 H                  4.38470200   -4.71274500    4.98442700
 H                  2.54596400   -3.75647600    3.62644500
 H                  2.54643600   -5.51001200    3.45556300
 H                  3.71104100   -5.34615900    1.27431400
 H                  2.24540800   -4.35956700    1.23775600
 H                  4.88027400   -2.52106300    3.93986200
 H                  6.34494200   -3.49961800    3.96480100
 H                  6.02587300   -2.35510300    1.74640500
 H                  6.03438100   -4.11483500    1.58470600
 H                  5.02422100   -5.56510600    3.58015600
 H                  3.21727300   -0.39549500   -2.69446600
 H                  3.55969400   -2.31762900    1.69311800
 C                 -4.82625300    2.99524900    0.28203400
 C                 -5.97583300    2.49128800   -0.32969600
 C                 -6.99729100    3.31592400   -0.77044500
 C                 -6.81974900    4.69402900   -0.56978100
 C                 -5.66672400    5.19989200    0.04354900
 C                 -4.63854500    4.35219100    0.48515000
 H                 -7.88685500    2.91392300   -1.24476400
 H                 -7.59494600    5.38005600   -0.89902600
 H                 -5.56237900    6.27225400    0.18207200
 H                 -3.73899400    4.73456000    0.95549800
 O                 -5.88479100    1.11722700   -0.39309300
 O                 -3.99538700    1.94849000    0.61555600
 B                 -4.65877500    0.79605700    0.19574600
 C                  0.00857300    2.35068400   -1.12277600
 C                 -0.06064000    2.90247000    0.16433800
 C                 -0.44800400    4.21623900    0.37149100
 C                 -0.78000400    4.97451300   -0.76624300
 C                 -0.71636800    4.42233000   -2.04872100
 C                 -0.31626700    3.08868100   -2.24899400
 H                 -0.48889300    4.63822400    1.37119100
 H                 -1.08693900    6.00947700   -0.64182800
 H                 -0.97785300    5.03160800   -2.90965700
 H                 -0.26339600    2.65260200   -3.24231200
 O                  0.30096900    1.96592300    1.09246400
 O                  0.41756700    1.04824500   -1.04610900
 B                  0.71908200    0.80417000    0.34167800
 C                  3.58967000    3.59961600    1.19564400
 C                  3.55825700    2.94230500    2.42778300
 C                  3.93955500    3.57251700    3.60284700
 C                  4.35841300    4.90858600    3.49790700
 C                  4.38910400    5.56744500    2.26218500
 C                  4.00277900    4.91790700    1.07872100
 H                  3.91272100    3.05474000    4.55697100
 H                  4.66343800    5.44028000    4.39512600
 H                  4.71790600    6.60203100    2.21569500
 H                  4.02264900    5.42156500    0.11704800
 O                  3.11908200    1.65736400    2.23971500
 O                  3.17052600    2.73448200    0.21565800
 B                  2.84894600    1.51174100    0.85473600

95  
9-TSB3  SCF Done:  E(RM06) =  -2071.99933731
 C                 -0.35646900   -0.80693600   -2.73057700
 C                 -1.15393000   -0.03532900   -2.01118700
 C                 -1.32385200    3.86263000   -2.17843800
 C                 -2.03457600    4.52040700   -1.16244500
 C                 -0.30294300    4.56535800   -2.83627500
 C                 -1.73533800    5.83959100   -0.81346300
 H                 -2.83511100    3.99438800   -0.64604800
 C                 -0.00006500    5.88464700   -2.49127900
 H                  0.25511100    4.07429300   -3.63096900
 C                 -0.71560700    6.52693300   -1.47726000
 H                 -2.30250000    6.33214500   -0.02732100
 H                  0.79176300    6.41206900   -3.01769400
 H                 -0.48401000    7.55487000   -1.21023200
 C                 -1.62638700    2.42150400   -2.52874800
 H                 -1.42016300    2.24303200   -3.59133500
 C                  0.41791100   -1.61474800   -3.40809500
 C                  1.44261200   -2.53550100   -2.72402300
 H                  1.28759500   -3.53612400   -3.18379300
 H                  2.43748700   -2.20877900   -3.09262700
 O                  1.42321500   -2.59744700   -1.34688900
 C                  0.35894900   -1.70891200   -4.91969900
 H                 -0.35712700   -1.00168500   -5.34838900
 H                  1.34613100   -1.50619400   -5.35772700
 H                  0.07123600   -2.72202000   -5.23209300
 C                 -0.79870600    1.41597800   -1.69083500
 H                  0.26837100    1.58970400   -1.87067400
 H                 -0.98287400    1.61280400   -0.62732600
 H                 -2.69353900    2.21949300   -2.37179200
 C                  1.94743300    0.14863200    1.32684200
 C                  2.57603100    1.84819000    2.68998900
 C                  3.67144500    1.46832600    1.98070600
 N                  3.26990300    0.43189000    1.15226500
 H                  2.45634500    2.61816300    3.43631800
 H                  4.68181000    1.84625600    1.99581500
 N                  1.53284600    1.03318600    2.27808600
 Cu                 0.94255300   -1.25104600    0.44312700
 C                  0.09945800    0.66197900    4.27996000
 C                 -1.34687100    0.69747800    4.80022600
 C                 -1.99256300    2.07547700    4.59040000
 C                 -1.90883100    2.51362600    3.12051400
 C                 -0.46131900    2.48610500    2.60480700
 C                  0.15778000    1.09421200    2.80546200
 H                 -3.03902300    2.05579500    4.92042700
 H                 -1.93763600   -0.06450600    4.27137700
 H                 -1.36226800    0.42487500    5.86281000
 H                  0.72426500    1.33758600    4.88097100
 H                  0.52180100   -0.34537500    4.38289200
 H                 -2.52322600    1.84209000    2.50331100
 H                 -2.32372600    3.52170300    2.99685200
 H                 -0.42291500    2.75789800    1.54311200
 H                  0.13340900    3.23162600    3.15079300
 H                 -1.47747400    2.81717600    5.21885300
 C                  4.75303200    0.66904500   -0.83240700
 C                  5.65053400   -0.09668100   -1.81805900
 C                  6.74306000   -0.89187600   -1.08786200
 C                  6.13852800   -1.83209900   -0.03448800
 C                  5.24224100   -1.07135000    0.95596000
 C                  4.15022900   -0.28618300    0.21059100
 H                  7.33807200   -1.46610500   -1.80940300
 H                  5.03124700   -0.78770300   -2.40801700
 H                  6.09949200    0.60779000   -2.52934000
 H                  5.34815000    1.44011300   -0.32313900
 H                  3.94445400    1.18442100   -1.36554900
 H                  5.54208800   -2.60644400   -0.53821900
 H                  6.93247100   -2.35414600    0.51405300
 H                  4.77273200   -1.76598400    1.66368800
 H                  5.85546200   -0.37424700    1.54445300
 H                  7.43404800   -0.19137900   -0.59554500
 H                 -0.39906300    0.36807700    2.20369300
 H                  3.49105600   -0.99652400   -0.29981300
 C                 -0.57166800   -3.91978200    0.96625600
 H                 -1.10086400   -4.68589300    0.37503900
 C                  0.78080400   -4.49819200    1.39241600
 H                  0.65156700   -5.43135500    1.95548300
 H                  1.40305300   -4.70600700    0.51506800
 H                  1.31950000   -3.78276700    2.02891400
 C                 -1.44413900   -3.55927800    2.16532400
 H                 -0.94726500   -2.80157000    2.78555600
 H                 -2.40624200   -3.15301700    1.83324000
 H                 -1.63959300   -4.43973500    2.79008600
 O                 -0.41853600   -2.76523600    0.14151500
 H                  0.30392900   -2.91213900   -0.70076800
 C                 -4.28532100   -0.90384300   -0.23820600
 C                 -4.22749000   -1.94085500   -1.17314200
 C                 -5.19826400   -2.92705100   -1.23364300
 C                 -6.24845600   -2.83406700   -0.30593500
 C                 -6.30610600   -1.79473900    0.63047100
 C                 -5.31510600   -0.80081000    0.68210300
 H                 -5.14596200   -3.72976900   -1.96244600
 H                 -7.03167300   -3.58681000   -0.31765400
 H                 -7.13316500   -1.75366800    1.33361000
 H                 -5.35217000    0.00901300    1.40410600
 O                 -3.10773200   -1.78394100   -1.95442200
 O                 -3.19777700   -0.07849500   -0.41593200
 B                 -2.46558900   -0.64220100   -1.46914200


124   
4-TSB2-D3  SCF Done:  E(RM06) =  -2586.88764954
 C                 -3.01802000   -1.14518200    0.49740700
 C                 -4.21998600   -0.69408400    0.20807900
 C                 -7.62382400   -2.57152100    0.10906300
 C                 -8.57859000   -1.98123500   -0.73346300
 C                 -7.71592400   -3.94816000    0.35895400
 C                 -9.59838000   -2.74316700   -1.30738200
 H                 -8.51726100   -0.91410200   -0.93796300
 C                 -8.73439300   -4.71534400   -0.21280900
 H                 -6.98267500   -4.42089900    1.00931900
 C                 -9.67978200   -4.11491400   -1.04867400
 H                -10.33079400   -2.26654600   -1.95451000
 H                 -8.79033600   -5.78098400   -0.00391900
 H                -10.47385900   -4.70946800   -1.49318400
 C                 -6.49147600   -1.74779800    0.67765900
 H                 -6.12122700   -2.19921500    1.60639600
 O                  0.35032000   -0.73471500   -0.08047000
 C                 -1.79432700   -1.55094100    0.73212500
 C                 -0.76276500   -1.57456200   -0.38285200
 H                 -0.37428800   -2.59949900   -0.47994200
 H                 -1.20447800   -1.28297600   -1.33870500
 C                 -1.31189100   -1.99834500    2.09388300
 H                 -2.11208100   -1.98366600    2.84014700
 H                 -0.89756100   -3.01568600    2.04453300
 H                 -0.50450900   -1.33744200    2.43443400
 C                 -5.31463800   -1.61536400   -0.31703000
 H                 -4.91214400   -2.61116600   -0.53797500
 H                 -5.70383400   -1.20453300   -1.25763800
 H                 -6.85015800   -0.74157900    0.92592200
 C                  3.83419300   -1.71728600    0.97581000
 C                  5.77426400   -2.86724100    1.16660900
 C                  5.54762900   -2.24627900    2.35650600
 N                  4.34956400   -1.55914000    2.22451200
 H                  6.57682100   -3.51985400    0.86221400
 H                  6.11820000   -2.25862100    3.27154400
 N                  4.70789100   -2.54304900    0.34038800
 Cu                 2.38628500   -0.69377200    0.18103500
 C                  5.26416500   -1.79490500   -1.95043400
 C                  5.06596500   -2.08556200   -3.44470300
 C                  5.52307000   -3.50631600   -3.80787000
 C                  4.82467100   -4.55611600   -2.92984600
 C                  5.04679500   -4.27536000   -1.43446700
 C                  4.56696600   -2.86132300   -1.09255400
 H                  5.32556500   -3.70943500   -4.86795600
 H                  3.99988900   -1.97217800   -3.68959000
 H                  5.60658600   -1.34047200   -4.04151800
 H                  6.33536600   -1.78516200   -1.70326100
 H                  4.84599500   -0.81598200   -1.69396800
 H                  3.74560600   -4.54649100   -3.14133200
 H                  5.18704900   -5.56236700   -3.17306400
 H                  4.51510400   -5.00857600   -0.81567000
 H                  6.11785400   -4.37054900   -1.21010400
 H                  6.61134800   -3.58440000   -3.66625800
 C                  3.79603700   -1.17970200    4.63279900
 C                  3.13233800   -0.18345100    5.59763700
 C                  3.79897100    1.19850900    5.51898900
 C                  3.78816600    1.74118000    4.08237300
 C                  4.43700500    0.75164500    3.10423300
 C                  3.76403200   -0.62651200    3.20376100
 H                  3.29498500    1.90093000    6.19468500
 H                  2.06715200   -0.08925900    5.34158800
 H                  3.17933500   -0.57445300    6.62137600
 H                  4.83611500   -1.34278700    4.94649900
 H                  3.28769700   -2.15123200    4.66314600
 H                  2.74995100    1.92145600    3.76790100
 H                  4.30582400    2.70702500    4.03153000
 H                  4.34568000    1.11433300    2.07399000
 H                  5.50776000    0.64245300    3.32820800
 H                  4.83994700    1.11493200    5.86548700
 H                  3.48937700   -2.80220300   -1.28426800
 H                  2.71786400   -0.51956500    2.89526300
 C                 -0.44214300    2.78759900   -0.79878000
 C                 -0.06039500    1.56622500   -2.92654200
 O                  0.22094000    0.40201500   -2.18185800
 O                 -0.15829200    1.60343000   -0.09244400
 B                  0.54250400    0.55235900   -0.78366700
 H                  0.46992500    3.40167200   -0.89231000
 H                 -1.15941200    3.37096200   -0.20298000
 H                  0.87717600    2.09749300   -3.16087800
 H                 -0.49998600    1.25308100   -3.88509900
 C                 -1.02822600    2.52276600   -2.20095600
 C                 -1.13299900    3.84089300   -2.97674900
 H                 -1.52509400    3.67259600   -3.98831900
 H                 -1.81155100    4.54066200   -2.47099100
 H                 -0.15673400    4.33268700   -3.07376700
 C                 -2.41229300    1.86916600   -2.07756200
 H                 -3.11157000    2.53364300   -1.55502600
 H                 -2.83511900    1.65190000   -3.06737300
 H                 -2.35337900    0.93300800   -1.51801400
 C                  3.91665000    3.10780400   -0.27194500
 C                  4.21760500    1.91983900   -2.41044700
 O                  3.11227800    1.08661800   -2.04297100
 O                  2.77637100    2.28547500    0.00070100
 B                  2.46302200    1.20998100   -0.82012600
 H                  4.79976100    2.64255900    0.18853100
 H                  3.75043200    4.06936300    0.22830500
 H                  5.14702700    1.41041900   -2.11737400
 H                  4.21555100    1.99647300   -3.50453200
 C                  4.16909400    3.31631400   -1.77177100
 C                  5.52213700    4.01301900   -1.96961400
 H                  5.74746400    4.12729800   -3.03739900
 H                  5.51430300    5.01419800   -1.52111100
 H                  6.34005500    3.44318800   -1.51096300
 C                  3.04890300    4.16034900   -2.39719500
 H                  2.99514600    5.14881500   -1.92414500
 H                  3.22412900    4.30620200   -3.47029200
 H                  2.07675200    3.67790900   -2.27721800
 C                 -4.04943300    3.00771200    1.31929500
 C                 -5.94313800    2.71817300   -0.23510500
 O                 -5.60516100    1.32802500   -0.32889600
 O                 -3.77635800    1.60627800    1.21084000
 B                 -4.53282900    0.83544900    0.37222500
 H                 -3.44142300    3.54048700    0.57595700
 H                 -3.71662100    3.32412000    2.31431100
 H                 -5.44505300    3.24977100   -1.05733500
 H                 -7.02535300    2.79839600   -0.38842700
 C                 -5.53736000    3.33153500    1.11374400
 C                 -5.72597200    4.85281600    1.05949100
 H                 -6.77831900    5.10856400    0.88547900
 H                 -5.42191100    5.31490400    2.00657400
 H                 -5.13054100    5.30462700    0.25650700
 C                 -6.38110500    2.73315700    2.25243800
 H                 -6.08575900    3.16279600    3.21715900
 H                 -7.44551000    2.94638600    2.09648100
 H                 -6.26451400    1.64661000    2.32255800

100   
9-TSB2-D3  SCF Done:  E(RM06) =  -2037.53691029
 C                  0.66616100    0.17212200   -2.57333600
 C                  1.34736300    0.61231900   -1.53494900
 C                  5.18323200    0.36743700   -0.94161900
 C                  5.50993200    0.60157900    0.40376000
 C                  6.03915300   -0.44015500   -1.70323200
 C                  6.65787100    0.04609200    0.97197600
 H                  4.85352000    1.22518600    1.00707300
 C                  7.19084000   -0.99715700   -1.13999800
 H                  5.79929800   -0.63384700   -2.74672700
 C                  7.50396300   -0.75673400    0.20034800
 H                  6.89341600    0.24116700    2.01548700
 H                  7.84324000   -1.61850300   -1.74879200
 H                  8.39925400   -1.18919100    0.63971200
 C                  3.89714800    0.91572100   -1.51573600
 H                  3.97402500    1.02278000   -2.60472700
 C                  0.02296400   -0.29344400   -3.61495900
 C                 -0.90335700   -1.50032200   -3.52178400
 H                 -1.94542600   -1.13691600   -3.62856400
 H                 -0.70870300   -2.11905200   -4.41911600
 O                 -0.72888500   -2.25238000   -2.35551800
 C                  0.15530300    0.33154900   -4.98877100
 H                  0.79529300    1.21899600   -4.97364500
 H                  0.57573600   -0.38754300   -5.70547700
 H                 -0.83082100    0.62823500   -5.37342900
 C                  2.69875300   -0.00283800   -1.18119000
 H                  2.82880700   -0.96587600   -1.68890100
 H                  2.71740400   -0.20144600   -0.10419700
 H                  3.69941900    1.91018100   -1.10088300
 C                 -0.73735600    3.59683700   -0.20729700
 C                  1.27100300    3.32604000    1.18981900
 O                  1.62656400    2.19322100    0.38785700
 O                 -0.32694200    2.46414000   -0.98668500
 B                  0.82861500    1.80440800   -0.66244000
 H                 -1.40248500    3.24655400    0.58937000
 H                 -1.31586300    4.24939700   -0.87066400
 H                  0.70052400    2.96914900    2.05654400
 H                  2.20528100    3.76756200    1.55465900
 C                  0.44881100    4.35630900    0.40376900
 C                 -0.08060900    5.42511400    1.36851100
 H                  0.74761100    5.96257800    1.84613300
 H                 -0.69315800    6.16174700    0.83461700
 H                 -0.69750600    4.98109400    2.15979500
 C                  1.30420400    5.00823600   -0.69550200
 H                  0.71105100    5.73414700   -1.26446800
 H                  2.15865500    5.53679500   -0.25597700
 H                  1.69610500    4.27079200   -1.40394900
 C                 -1.59970400   -0.30056900    0.93720900
 C                 -2.23138500    1.33462400    2.37340800
 C                 -1.01469700    0.88046400    2.78174100
 N                 -0.63892100   -0.10979400    1.88520500
 H                 -2.86728200    2.10572700    2.77927100
 H                 -0.40259000    1.17942200    3.61718700
 N                 -2.57249100    0.59845900    1.24751700
 Cu                -1.59868800   -1.59268500   -0.48632100
 C                 -5.05026600    0.52350600    1.38836400
 C                 -6.34343600    0.60477400    0.56268300
 C                 -6.42898700    1.92755000   -0.21371600
 C                 -5.19240100    2.12960500   -1.10199400
 C                 -3.89335800    2.04937700   -0.28579800
 C                 -3.82563900    0.72451700    0.48544700
 H                 -7.34143200    1.95074900   -0.82278600
 H                 -6.36926000   -0.23483900   -0.14706200
 H                 -7.21192700    0.48891500    1.22266100
 H                 -5.06383200    1.30109400    2.16468100
 H                 -4.97078100   -0.44488700    1.89765300
 H                 -5.17418100    1.35202900   -1.87962100
 H                 -5.24432300    3.09454100   -1.62131300
 H                 -3.01675600    2.12892600   -0.93746700
 H                 -3.85233200    2.88492600    0.42730300
 H                 -6.50161800    2.76146700    0.50039000
 C                  1.73573600   -0.32164800    2.66365700
 C                  2.93862300   -1.28041900    2.69027800
 C                  2.58539300   -2.61257200    3.36802300
 C                  1.36867400   -3.26789100    2.69734900
 C                  0.16753500   -2.31301000    2.66674700
 C                  0.54196600   -0.99223300    1.97624000
 H                  3.44694900   -3.29151800    3.33906300
 H                  3.27190400   -1.47458600    1.66182500
 H                  3.77922800   -0.79810400    3.20426600
 H                  1.46892000   -0.06355500    3.69766300
 H                  1.98728000    0.60447900    2.13842900
 H                  1.62932800   -3.54613700    1.66569000
 H                  1.09383800   -4.19492400    3.21552900
 H                 -0.67614000   -2.76614900    2.13337300
 H                 -0.16920100   -2.09407800    3.69024900
 H                  2.35814600   -2.43047800    4.42903700
 H                 -3.79019100   -0.09564000   -0.23976700
 H                  0.81059300   -1.20790200    0.93611700
 C                 -2.45405900   -4.53439500   -0.71920900
 H                 -2.87200100   -5.31034900   -1.38759700
 C                 -0.98268300   -4.88482900   -0.45783400
 H                 -0.87840100   -5.87618700    0.00144800
 H                 -0.40958300   -4.87207300   -1.39163900
 H                 -0.53671700   -4.14091800    0.21638600
 C                 -3.26243700   -4.54513700    0.57958400
 H                 -2.85964300   -3.79187400    1.27009700
 H                 -4.31039400   -4.29279800    0.37826400
 H                 -3.22927800   -5.52543900    1.07258900
 O                 -2.58862800   -3.27057000   -1.34073800
 H                 -1.66663100   -2.94645400   -2.07062600

124   
4-TSB2-BW91  SCF Done:  E(RM06) =  -2586.87031892
 C                 -3.04172800   -0.65707500    0.34040600
 C                 -4.27968600   -0.25534800    0.07871100
 C                 -7.35407100   -2.67961900   -0.06550100
 C                 -8.51080900   -2.16438100   -0.68824900
 C                 -7.17365200   -4.07832300   -0.05078000
 C                 -9.45686400   -3.01785700   -1.27616500
 H                 -8.67200300   -1.08119900   -0.70653500
 C                 -8.11715200   -4.93648400   -0.63734700
 H                 -6.28412200   -4.49849100    0.43085400
 C                 -9.26324800   -4.40882300   -1.25320400
 H                -10.34914000   -2.59611900   -1.74928900
 H                 -7.95790900   -6.01894900   -0.60982900
 H                -10.00147600   -5.07587000   -1.70831600
 C                 -6.31544200   -1.75142700    0.53475500
 H                 -5.75903200   -2.27554500    1.33103600
 O                  0.38247200   -0.18695600   -0.09109000
 C                 -1.80871000   -1.06532900    0.58105500
 C                 -0.73971900   -0.99337600   -0.50298700
 H                 -0.36165100   -2.01754700   -0.69133800
 H                 -1.15986200   -0.60918300   -1.44428600
 C                 -1.39212700   -1.64763200    1.91885900
 H                 -2.23356600   -1.69452800    2.62662200
 H                 -0.98505800   -2.66820100    1.79170200
 H                 -0.59431500   -1.03211400    2.36818400
 C                 -5.29987600   -1.23105500   -0.51947500
 H                 -4.78263400   -2.09231300   -0.97535600
 H                 -5.85861600   -0.72197800   -1.32400600
 H                 -6.81234800   -0.88449000    1.00255200
 C                  3.53041600   -1.88201800    0.67072000
 C                  4.80029100   -3.77900500    0.66498400
 C                  4.69487300   -3.35909400    1.96387100
 N                  3.91858800   -2.20475400    1.94778900
 H                  5.31353900   -4.63663500    0.24067000
 H                  5.10157500   -3.78256200    2.87718300
 N                  4.08728700   -2.86777500   -0.10683900
 Cu                 2.52234400   -0.32594600    0.05811400
 C                  5.30078200   -2.87334400   -2.28857600
 C                  5.11584400   -2.89827500   -3.81804400
 C                  4.29523900   -4.11997900   -4.26910700
 C                  2.93989500   -4.18079500   -3.54183300
 C                  3.11392900   -4.15497000   -2.01109700
 C                  3.93550100   -2.92592200   -1.57601800
 H                  4.13891500   -4.09073300   -5.36194000
 H                  4.59974700   -1.97253700   -4.13581200
 H                  6.10444000   -2.89288000   -4.30963900
 H                  5.91118400   -3.74227000   -1.97926700
 H                  5.84422900   -1.96498300   -1.97559300
 H                  2.32049600   -3.31721900   -3.85005800
 H                  2.38344800   -5.08811500   -3.83524100
 H                  2.13171100   -4.13709500   -1.50776000
 H                  3.63242400   -5.07469300   -1.68103000
 H                  4.86707800   -5.04368200   -4.05561500
 C                  2.73193500   -2.21614900    4.14486100
 C                  2.34040200   -1.34680800    5.35499200
 C                  3.57629800   -0.71996700    6.02512000
 C                  4.41864900    0.07505900    5.01104200
 C                  4.81380100   -0.78951000    3.79837800
 C                  3.56334300   -1.40056200    3.13606700
 H                  3.26583400   -0.06440400    6.85783600
 H                  1.65859800   -0.54299500    5.01855300
 H                  1.77463200   -1.95690900    6.08069300
 H                  3.32585600   -3.08239300    4.49163100
 H                  1.83411200   -2.61736500    3.64460300
 H                  3.83826900    0.94869600    4.65868900
 H                  5.32846800    0.47422100    5.49269500
 H                  5.36780400   -0.18989900    3.05539100
 H                  5.48672800   -1.60327100    4.12766800
 H                  4.19797800   -1.52174100    6.46838500
 H                  3.37004200   -2.01079800   -1.82567300
 H                  2.93924500   -0.58325300    2.73422500
 C                  0.00172200    3.31000600   -1.23717600
 C                  0.70942900    1.89266800   -3.14361700
 O                  0.72663300    0.75489900   -2.28410200
 O                  0.08180000    2.16885000   -0.39113800
 B                  0.74728700    1.00145000   -0.87343800
 H                  0.95346700    3.87789800   -1.19497500
 H                 -0.78350900    3.96992700   -0.82233900
 H                  1.71981900    2.34919400   -3.17243700
 H                  0.47901000    1.53153400   -4.16352800
 C                 -0.32005300    2.96145700   -2.70979000
 C                 -0.15287400    4.21636900   -3.58535200
 H                 -0.38578400    3.99659900   -4.64233700
 H                 -0.83318700    5.02226200   -3.25732900
 H                  0.87781300    4.60982500   -3.54391200
 C                 -1.75812400    2.42276700   -2.83426700
 H                 -2.49354900    3.20839600   -2.58492600
 H                 -1.96754100    2.08195900   -3.86382900
 H                 -1.93066700    1.57603900   -2.15298800
 C                  4.19116900    3.49378500    0.62200700
 C                  4.95196100    2.54201600   -1.53726300
 O                  3.75075500    1.74372300   -1.59315100
 O                  3.10199900    2.54733900    0.58853100
 B                  2.94421000    1.62742600   -0.44920600
 H                  4.98548100    3.06421200    1.26179400
 H                  3.81627000    4.40016000    1.12993700
 H                  5.75104600    1.93261400   -1.07209800
 H                  5.25453100    2.74537600   -2.57926300
 C                  4.78160800    3.85890700   -0.75705100
 C                  6.16164700    4.51303200   -0.55016100
 H                  6.61584200    4.78975100   -1.51751200
 H                  6.07447500    5.43455500    0.05184600
 H                  6.85984800    3.83467100   -0.02963600
 C                  3.86385700    4.82660000   -1.52693000
 H                  3.69320500    5.75334600   -0.95238300
 H                  4.31547600    5.10631500   -2.49476700
 H                  2.88412800    4.37102800   -1.73480600
 C                 -4.24077100    3.41414800    1.35789600
 C                 -6.39716600    2.98061300    0.22253400
 O                 -5.96151600    1.62829500   -0.02944600
 O                 -3.85066800    2.05232600    1.09223400
 B                 -4.71093000    1.22779900    0.40015300
 H                 -3.85321800    4.05147900    0.54144300
 H                 -3.73126600    3.71517700    2.28898000
 H                 -6.14354800    3.59336200   -0.66243800
 H                 -7.49686100    2.95127300    0.30720300
 C                 -5.76657100    3.59032800    1.48965200
 C                 -6.09967000    5.09259900    1.54664100
 H                 -7.18962200    5.25130500    1.61498300
 H                 -5.63817300    5.56331000    2.43159700
 H                 -5.73498400    5.62437200    0.65094100
 C                 -6.29117000    2.88330600    2.75689700
 H                 -5.82997900    3.31471600    3.66160000
 H                 -7.38476200    3.00151300    2.84424500
 H                 -6.07075200    1.80362300    2.75337800

124   
4-TSB2-M06  SCF Done:  E(RM06) =  -2586.89761010
 C                 -2.93605700   -0.74123800   -0.46686100
 C                 -4.16000600   -0.26397900   -0.54377900
 C                 -7.44890600   -2.21509400   -1.05387900
 C                 -8.47446100   -1.44685700   -1.61338600
 C                 -7.47299200   -3.59853500   -1.24284900
 C                 -9.50075200   -2.04512900   -2.33740000
 H                 -8.46086500   -0.36387000   -1.47274700
 C                 -8.49812000   -4.20252300   -1.96626100
 H                 -6.67612700   -4.20717700   -0.81187600
 C                 -9.51585300   -3.42706800   -2.51537600
 H                -10.29412000   -1.43134000   -2.76253000
 H                 -8.50319100   -5.28375900   -2.09969300
 H                -10.32046800   -3.89846200   -3.07810900
 C                 -6.31846300   -1.55230200   -0.32128700
 H                 -5.84661500   -2.26188600    0.37522000
 O                  0.52635500   -0.48389800   -1.07873300
 C                 -1.71045300   -1.20302900   -0.42774700
 C                 -0.73275900   -0.91808900   -1.54333800
 H                 -0.55480800   -1.85686100   -2.09444800
 H                 -1.15424200   -0.19253500   -2.25701800
 C                 -1.19206100   -2.06372300    0.68713400
 H                 -1.98132700   -2.34244800    1.39553300
 H                 -0.73263000   -2.98324500    0.28771000
 H                 -0.40641900   -1.52263200    1.23629800
 C                 -5.25073400   -1.01320600   -1.28111100
 H                 -4.82925100   -1.84778700   -1.86149500
 H                 -5.73750200   -0.33279900   -1.99811100
 H                 -6.70251300   -0.71587000    0.28388400
 C                  3.63107200   -2.18868800    0.02247300
 C                  5.52195700   -3.41735800    0.15462300
 C                  4.66591800   -3.88514900    1.09681900
 N                  3.51282400   -3.12697300    0.99288600
 H                  6.52319300   -3.73608400   -0.10586900
 H                  4.77897200   -4.68842900    1.81355800
 N                  4.86696000   -2.38853000   -0.49827400
 Cu                 2.53675800   -0.59091800   -0.26881800
 C                  6.33199500   -0.44536500   -0.86644500
 C                  6.89412800    0.50083000   -1.92036200
 C                  7.64280000   -0.26306000   -3.00620200
 C                  6.74889000   -1.32294000   -3.64074100
 C                  6.20126000   -2.28151000   -2.58788100
 C                  5.44921100   -1.50584300   -1.51574500
 H                  8.01891100    0.42969000   -3.77213800
 H                  6.05906400    1.05876600   -2.37819300
 H                  7.54944400    1.24589300   -1.44692000
 H                  7.15586300   -0.94692400   -0.32888000
 H                  5.74049100    0.10817600   -0.11866700
 H                  5.90626300   -0.82923300   -4.15343600
 H                  7.29765700   -1.88568100   -4.40849200
 H                  5.53667000   -3.03262500   -3.03852800
 H                  7.04354200   -2.82531700   -2.12748800
 H                  8.52618300   -0.75344400   -2.56186300
 C                  1.86758100   -4.65765300    2.03746200
 C                  0.62313800   -4.70812500    2.91841800
 C                  0.87656400   -4.04871800    4.26984900
 C                  1.36385500   -2.61513800    4.09327300
 C                  2.61009400   -2.55945100    3.21743400
 C                  2.34134000   -3.22034000    1.86992300
 H                 -0.03472500   -4.07139300    4.88386900
 H                 -0.20424200   -4.18550800    2.40871800
 H                  0.30186500   -5.75080200    3.04868300
 H                  2.66556600   -5.25383300    2.51190500
 H                  1.67396500   -5.10247300    1.05010900
 H                  0.56740700   -2.01581700    3.61957700
 H                  1.56790100   -2.14982400    5.06749700
 H                  2.93042900   -1.51896100    3.05559100
 H                  3.44439600   -3.08514000    3.71420100
 H                  1.64192500   -4.62603000    4.81669800
 H                  4.58511000   -1.00255900   -1.97952800
 H                  1.55760500   -2.64558300    1.35129300
 C                 -0.29112800    2.71602600    0.48749000
 C                  0.48263400    3.08532200   -1.82013800
 O                  0.70489100    1.70804000   -1.94431000
 O                 -0.04257700    1.34695700    0.33112700
 B                  0.70317700    0.91202600   -0.78027300
 H                  0.58941100    3.20882400    0.94443300
 H                 -1.12417500    2.83077600    1.20118900
 H                  1.41524300    3.59493100   -1.51123700
 H                  0.22214900    3.48025300   -2.81698200
 C                 -0.63505100    3.41186100   -0.83054500
 C                 -0.70020100    4.91586800   -0.61251000
 H                 -0.94408400    5.43907100   -1.54921700
 H                 -1.47842600    5.17240400    0.12251600
 H                  0.25455800    5.31888000   -0.24246400
 C                 -1.96939100    2.90929800   -1.37180400
 H                 -2.79372300    3.18089900   -0.69454700
 H                 -2.18216300    3.35544600   -2.35511600
 H                 -1.97567800    1.81756400   -1.48311500
 C                  3.89972700    2.65464600    1.81977900
 C                  4.62523000    3.00700200   -0.49047900
 O                  3.61812600    2.09983600   -0.90588600
 O                  2.88241400    1.79241500    1.34038100
 B                  2.83058300    1.41900700    0.00700100
 H                  4.78376300    2.04715400    2.08751100
 H                  3.53577300    3.12225000    2.74848400
 H                  5.57353100    2.44950800   -0.37866200
 H                  4.77444500    3.73978400   -1.29996100
 C                  4.30758500    3.72448600    0.81572200
 C                  5.55795300    4.43452800    1.31367500
 H                  5.89244700    5.19342200    0.59106400
 H                  5.36435800    4.94555300    2.26819100
 H                  6.38765300    3.72997000    1.47096700
 C                  3.18512400    4.73543900    0.62317400
 H                  2.95758700    5.25126000    1.56788100
 H                  3.46478600    5.49590900   -0.12099200
 H                  2.26624700    4.24813300    0.27789500
 C                 -4.15049500    2.75252900    1.84804400
 C                 -6.03268300    2.97049400    0.30012100
 O                 -5.63124500    1.75523700   -0.31487800
 O                 -3.78850200    1.54340000    1.20365700
 B                 -4.52809600    1.09241300    0.14963300
 H                 -3.59470700    3.58818100    1.38481700
 H                 -3.82161000    2.68144500    2.89583200
 H                 -5.57057600    3.81273800   -0.24246400
 H                 -7.12316400    3.05875300    0.18224000
 C                 -5.64709600    3.02882500    1.77219300
 C                 -5.92672700    4.42358400    2.31133700
 H                 -6.99866900    4.65952500    2.24844800
 H                 -5.63020700    4.49911500    3.36735000
 H                 -5.37741500    5.19332100    1.75020600
 C                 -6.43000600    1.99420600    2.57584200
 H                 -6.14549700    2.03329500    3.63700400
 H                 -7.50967300    2.19043700    2.50796000
 H                 -6.25597900    0.96800000    2.22525900

100   
9-TSB2-BW91  SCF Done:  E(RM06) =  -2037.51899856 
 C                 -0.75401200   -0.71290700   -2.55853700
 C                 -1.56438400   -0.10051300   -1.70095700
 C                 -2.04198300    3.78309800   -1.56692200
 C                 -2.76747500    4.31550500   -0.48019000
 C                 -1.09654400    4.61297400   -2.20562100
 C                 -2.55733800    5.63340700   -0.04545100
 H                 -3.51048100    3.68932400    0.02529300
 C                 -0.88242600    5.93145000   -1.77460100
 H                 -0.52709700    4.22082800   -3.05516900
 C                 -1.61272400    6.44722300   -0.69162600
 H                 -3.13646500    6.02698800    0.79579600
 H                 -0.14755900    6.55856000   -2.28903700
 H                 -1.45042400    7.47624300   -0.35711000
 C                 -2.24672100    2.34777700   -2.01137400
 H                 -2.06920700    2.26150800   -3.09765000
 C                  0.02041800   -1.34111800   -3.42143000
 C                  1.22486600   -2.20853100   -3.01346100
 H                  1.06711800   -3.19614200   -3.51496000
 H                  2.11043200   -1.76744700   -3.53071800
 O                  1.49448000   -2.37280500   -1.65959400
 C                 -0.22838400   -1.26331700   -4.91984400
 H                 -1.09097300   -0.62441700   -5.16259100
 H                  0.65742900   -0.86011700   -5.44545000
 H                 -0.41805200   -2.26966600   -5.33745100
 C                 -1.30859000    1.34938600   -1.27728900
 H                 -0.26007500    1.62870800   -1.47585800
 H                 -1.47496300    1.44809900   -0.19117800
 H                 -3.29312400    2.04755500   -1.82959500
 C                  2.13899400    0.16402200    1.15599900
 C                  2.72644600    1.79223700    2.64688300
 C                  3.73911100    1.68963400    1.73177100
 N                  3.36575900    0.69827000    0.83259800
 H                  2.61784400    2.44461600    3.50799000
 H                  4.67351000    2.23652900    1.65063800
 N                  1.76257000    0.85978200    2.28192000
 Cu                 1.25071600   -1.27289100    0.26147000
 C                  0.76283500    0.06465000    4.42463700
 C                 -0.56350500   -0.19690400    5.16409600
 C                 -1.44207200    1.06578100    5.21763400
 C                 -1.68643400    1.63484800    3.80851200
 C                 -0.36234800    1.90278500    3.06810100
 C                  0.50016500    0.62704900    3.01327800
 H                 -2.40454900    0.83891900    5.70959700
 H                 -1.11472500   -1.00401500    4.64552500
 H                 -0.35175300   -0.56474000    6.18340900
 H                  1.36778600    0.79106900    4.99897200
 H                  1.35663100   -0.86266400    4.34761100
 H                 -2.29049900    0.91762700    3.22160800
 H                 -2.27270500    2.56871900    3.86479500
 H                 -0.55374200    2.26466600    2.04388400
 H                  0.19579700    2.69922300    3.59468500
 H                 -0.94197000    1.83300800    5.83975500
 C                  4.38360300    1.42899200   -1.32281000
 C                  5.20182500    0.96257800   -2.54209600
 C                  6.53952400    0.32963300   -2.11861300
 C                  6.32060000   -0.81948000   -1.11806200
 C                  5.50733200   -0.35828800    0.10679300
 C                  4.16901300    0.26813800   -0.33180500
 H                  7.08462800   -0.03751600   -3.00620400
 H                  4.61134500    0.22189000   -3.11365400
 H                  5.37523500    1.81724100   -3.21933300
 H                  4.92065500    2.25124900   -0.81387200
 H                  3.40396400    1.82697000   -1.63940000
 H                  5.78235800   -1.64515300   -1.62095300
 H                  7.28905600   -1.23174300   -0.78445600
 H                  5.31119400   -1.20592500    0.78632500
 H                  6.09198200    0.38828500    0.67651300
 H                  7.17914600    1.10378200   -1.65222500
 H                 -0.02322300   -0.13748400    2.41291100
 H                  3.55119300   -0.50783400   -0.81648600
 C                  0.45780500   -4.24413000    0.84299700
 H                  0.03351500   -5.09443500    0.26570700
 C                  1.97736200   -4.45282300    0.94011300
 H                  2.22217200   -5.42848200    1.39685800
 H                  2.43514500   -4.41211700   -0.06165300
 H                  2.43395100   -3.65622200    1.55609700
 C                 -0.20537200   -4.23412000    2.22328700
 H                  0.19523200   -3.40659300    2.83474800
 H                 -1.29537500   -4.09513700    2.12981000
 H                 -0.02318900   -5.18043100    2.76195700
 O                  0.12015000   -3.03558100    0.15162300
 H                  0.64702300   -2.95440100   -0.87936900
 C                 -4.35122700   -2.75768800   -1.18228500
 C                 -4.56878600   -1.01921100    0.56392300
 O                 -3.43755200   -0.33696300   -0.01610900
 O                 -3.24647300   -2.02674500   -1.74794700
 B                 -2.81273700   -0.87445900   -1.12679000
 H                 -3.94808800   -3.51104800   -0.47993000
 H                 -4.83509100   -3.29843100   -2.01371500
 H                 -4.19669100   -1.67320000    1.37426300
 H                 -5.20796000   -0.24552400    1.02307000
 C                 -5.36623400   -1.84964500   -0.46039400
 C                 -6.38876500   -2.72492900    0.28740300
 H                 -7.11147300   -2.10025400    0.84014700
 H                 -6.96109400   -3.35026300   -0.41911800
 H                 -5.89680600   -3.39617300    1.01232900
 C                 -6.09170600   -0.93263800   -1.46707100
 H                 -6.65756300   -1.53192700   -2.20071200
 H                 -6.80567400   -0.27088800   -0.94742400
 H                 -5.39119500   -0.29423000   -2.02905400

100   
9-TSB2-M06  SCF Done:  E(RM06) =  -2037.54976664
 C                  0.37430400   -0.87299500   -2.46359500
 C                 -0.61036400   -0.32582000   -1.76939700
 C                 -2.05921900    3.22522700   -2.02298400
 C                 -2.91304000    3.51908000   -0.95537600
 C                 -1.41227800    4.27998000   -2.66990800
 C                 -3.11756400    4.83257700   -0.54416600
 H                 -3.42234200    2.69687500   -0.44586700
 C                 -1.61520200    5.59684100   -2.26407700
 H                 -0.74262400    4.06189900   -3.50368800
 C                 -2.46826300    5.87701700   -1.19982500
 H                 -3.78978700    5.04293900    0.28740700
 H                 -1.10581100    6.40806000   -2.78299700
 H                 -2.62898500    6.90657800   -0.88305900
 C                 -1.80121400    1.79712800   -2.40661200
 H                 -1.50121400    1.72569300   -3.46306300
 C                  1.30910700   -1.51426900   -3.11957200
 C                  2.49307200   -2.16159700   -2.41454700
 H                  2.62239600   -3.15704800   -2.89944100
 H                  3.39627500   -1.58681700   -2.71939600
 O                  2.41250800   -2.25527300   -1.04785700
 C                  1.28722600   -1.66566500   -4.61498100
 H                  0.44911600   -1.13060500   -5.07560500
 H                  2.22136000   -1.28437100   -5.05545400
 H                  1.21404700   -2.72723400   -4.89479200
 C                 -0.71138900    1.16568800   -1.53056300
 H                  0.25109000    1.66526000   -1.72463300
 H                 -0.96583900    1.35291900   -0.47533800
 H                 -2.72730300    1.20996000   -2.29630900
 C                  1.49672600    0.61532500    1.19477600
 C                  1.51901600    2.25517600    2.74993300
 C                  2.75881100    2.19632300    2.20216700
 N                  2.72152500    1.19492300    1.24787800
 H                  1.11630300    2.90124700    3.51979700
 H                  3.64857200    2.77873400    2.40560300
 N                  0.76240000    1.28565900    2.11655300
 Cu                 1.01288200   -0.91643100    0.11758000
 C                 -0.81823900    0.27075400    3.72706800
 C                 -2.27704900   -0.13670400    3.90610600
 C                 -3.21262900    1.06110500    3.77016000
 C                 -2.98494400    1.80326600    2.45616500
 C                 -1.52520000    2.21439900    2.30051400
 C                 -0.64210300    0.97772500    2.38974500
 H                 -4.26004000    0.73553500    3.84821700
 H                 -2.53136800   -0.88559500    3.13494200
 H                 -2.41691700   -0.62849200    4.87875000
 H                 -0.51202800    0.94998300    4.54162400
 H                 -0.15468900   -0.60717000    3.77007700
 H                 -3.25255700    1.14680500    1.60909400
 H                 -3.63749600    2.68613800    2.39404600
 H                 -1.35948500    2.72594900    1.33931000
 H                 -1.25149800    2.92477800    3.09941600
 H                 -3.03485800    1.75513200    4.60950100
 C                  4.50720600    1.94914900   -0.28516800
 C                  5.63994800    1.46698100   -1.18529400
 C                  6.65403900    0.64213100   -0.40000700
 C                  5.98056900   -0.53035700    0.30513400
 C                  4.84769600   -0.05524300    1.20773300
 C                  3.84493400    0.76609800    0.40761000
 H                  7.45147300    0.28223400   -1.06544900
 H                  5.21861500    0.84936600   -1.99635800
 H                  6.12756900    2.32618000   -1.66650200
 H                  4.91657900    2.63895100    0.47240900
 H                  3.75398600    2.50901800   -0.85914600
 H                  5.56590100   -1.22155100   -0.44838700
 H                  6.71235500   -1.10524100    0.88945600
 H                  4.32764700   -0.90851300    1.66975400
 H                  5.25248100    0.56521600    2.02654500
 H                  7.13845200    1.28725300    0.35323400
 H                 -0.93569500    0.28180200    1.58593400
 H                  3.39177200    0.10844900   -0.35407000
 C                  0.50032000   -3.76012300    1.13183800
 H                  0.45527300   -4.81842300    0.80044000
 C                  1.81216700   -3.56449400    1.87790100
 H                  1.90959100   -4.28422500    2.70347500
 H                  2.67045400   -3.68967000    1.20473300
 H                  1.86070400   -2.54805500    2.30151100
 C                 -0.68247300   -3.50564100    2.04608900
 H                 -0.69601100   -2.44383000    2.34607300
 H                 -1.62866000   -3.72671900    1.53162500
 H                 -0.63536500   -4.12216700    2.95513000
 O                  0.39431700   -2.92903400    0.00268100
 H                  1.38141900   -2.84613900   -0.59633500
 C                 -2.97855600   -3.30537700   -1.30000400
 C                 -3.51987200   -1.60446300    0.38676200
 O                 -2.48332000   -0.80642400   -0.16479900
 O                 -2.05024500   -2.41661700   -1.89201000
 B                 -1.75977800   -1.25811900   -1.23906900
 H                 -2.44487700   -3.93608600   -0.56751700
 H                 -3.36166700   -3.96624100   -2.09203000
 H                 -3.10775300   -2.16652600    1.24141000
 H                 -4.29159900   -0.92421800    0.78225500
 C                 -4.13020800   -2.56964800   -0.62387200
 C                 -5.00576800   -3.57243200    0.11303100
 H                 -5.81887200   -3.06237900    0.64964800
 H                 -5.46465600   -4.28103600   -0.59127700
 H                 -4.42755300   -4.15221900    0.84740700
 C                 -4.96246300   -1.81432300   -1.65641900
 H                 -5.37398200   -2.50824100   -2.40347700
 H                 -5.80564800   -1.30184000   -1.17133800
 H                 -4.37711600   -1.05741700   -2.19510500
