85
INT1_1a_E(PBE1)/TZVP/PCM=-2710.99310098
 N                  0.86507600    0.66871400    1.68418000
 P                  1.49600200    0.60844900    0.16384900
 C                  1.77153700   -1.05560100   -0.43826600
 C                  2.94532500   -1.74976800   -0.09570000
 C                  3.10823900   -3.07033400   -0.45893700
 C                  2.09353600   -3.73969300   -1.15653400
 C                  0.91950000   -3.06191400   -1.50238000
 C                  0.76903000   -1.73265900   -1.14197400
 O                  2.34645900   -5.02276600   -1.45802700
 C                  1.32958500   -5.76149200   -2.10789900
 C                  1.37254500   -0.21560400    2.73573700
 C                  0.23798100   -0.73557600    3.62066700
 N                 -0.86766100   -1.24654100    2.85840100
 C                 -0.80455800   -2.37154600    2.10675800
 N                 -1.82509100   -2.42371900    1.20556500
 C                 -2.09002400   -3.35281900    0.20028100
 C                 -2.73380100   -2.86337700   -0.94721200
 C                 -3.03464600   -3.71230500   -2.00429300
 C                 -2.71272800   -5.06667700   -1.93487100
 C                 -2.10797800   -5.55717900   -0.77963400
 C                 -1.79381400   -4.71792700    0.28517300
 C                  0.37041100    1.51445500   -0.88339000
 C                 -0.98004900    1.15630500   -0.90608400
 C                 -1.89777100    1.89076000   -1.64107800
 C                 -1.46691200    3.00689600   -2.36536400
 C                 -0.10742100    3.35224200   -2.37175200
 C                  0.80144700    2.61916700   -1.63283700
 O                 -2.27949900    3.80764400   -3.07437100
 C                 -3.67494000    3.58253500   -2.97354900
 C                  3.08847400    1.43591600    0.18102800
 C                  4.03309100    1.23361300   -0.82835600
 C                  5.22843600    1.94218100   -0.83596200
 C                  5.48917100    2.86735100    0.18168400
 C                  4.54394900    3.07601600    1.19546000
 C                  3.35595700    2.37072500    1.19157100
 O                  6.61409600    3.60021200    0.27339200
 C                  7.60545900    3.42738500   -0.71737800
 H                  0.63747300   -1.51639900    4.27405200
 H                  1.86498300   -1.08447300    2.28494300
 H                  2.10836000    0.31323800    3.35641800
 H                 -1.35248900    0.32272600   -0.31913500
 H                 -2.94165500    1.60539000   -1.59880900
 H                 -4.14415700    4.37140300   -3.56259900
 H                 -4.01404200    3.64596900   -1.93364000
 H                 -3.95085400    2.60644300   -3.39105700
 H                  0.20234600    4.22054400   -2.94417600
 H                  1.84597600    2.91542700   -1.61939000
 H                  3.83938200    0.51009900   -1.61559700
 H                  5.94676100    1.76407000   -1.62790400
 H                  4.77133600    3.79773200    1.97325500
 H                  2.61773500    2.53232800    1.97214200
 H                  3.73383600   -1.25003300    0.45986100
 H                  4.00437500   -3.62188200   -0.19494700
 H                  1.71809100   -6.77571400   -2.20791700
 H                  1.11779300   -5.35251000   -3.10396400
 H                  0.40872300   -5.77038400   -1.51626800
 H                 -0.14965200   -1.22685600   -1.41855800
 H                 -3.00240300   -1.81023600   -0.98734100
 H                 -2.95142200   -5.73334300   -2.75882700
 H                 -1.31892300   -5.10495800    1.17677900
 H                  0.10784100   -3.56100000   -2.01939400
 H                 -1.51523600   -0.50436000    2.56965100
 H                 -2.39049800   -1.55817400    1.13901200
 H                  8.41583900    4.10611900   -0.44996200
 H                  7.22586200    3.68916600   -1.71277500
 H                  7.98305400    2.39749900   -0.72945100
 H                 -1.88557800   -6.61842200   -0.69345600
 H                 -3.52845400   -3.31172100   -2.88588800
 O                 -1.89230700    1.28138600    2.13136800
 C                 -2.91637400    1.07293700    1.42115700
 C                 -3.80372600    2.25337000    1.12033300
 O                 -3.24439600   -0.02834200    0.90644600
 C                 -3.38076400    3.54752600    1.42345000
 C                 -5.03610500    2.06014400    0.49316200
 C                 -4.17549800    4.64013100    1.09169300
 H                 -2.42038500    3.67122500    1.91378700
 C                 -5.83960300    3.15030200    0.17434600
 H                 -5.34101000    1.04312900    0.26580200
 C                 -5.40743300    4.44344200    0.46933200
 H                 -3.83833800    5.64761100    1.32151400
 H                 -6.80389300    2.99475100   -0.30313100
 H                 -6.03195700    5.29687900    0.21732900
 H                 -0.11684200    0.98448900    1.77230700
 S                  0.41930900   -3.51288000    2.29519200
 H                 -0.15919400    0.07574700    4.23874100
95
INT2_1a_PA/PO_E(PBE1)/TZVP/PCM=-2903.96898803
 N                  1.60339100   -0.00543700    1.66574800
 P                  2.05290300   -0.25807400    0.11135000
 C                  1.20051000   -1.66340200   -0.57398300
 C                  1.79756900   -2.93647300   -0.58013600
 C                  1.09647300   -4.03243500   -1.03659800
 C                 -0.22440000   -3.88676600   -1.48575500
 C                 -0.82614700   -2.62206400   -1.48199800
 C                 -0.11919900   -1.52279000   -1.02321600
 O                 -0.82071900   -5.00766400   -1.90946900
 C                 -2.19522800   -4.94052900   -2.25716000
 C                  1.21302400   -1.03579600    2.61812300
 N                 -1.22690900   -0.82996800    2.22032100
 C                 -1.81769700   -1.98651500    1.84358500
 N                 -2.83554000   -1.77320600    0.96295800
 C                 -3.72975100   -2.65591400    0.36105600
 C                 -4.35497200   -2.19418700   -0.81183300
 C                 -5.27530700   -2.98866600   -1.48148900
 C                 -5.60078900   -4.25586800   -1.00053900
 C                 -4.99979600   -4.70235600    0.17308600
 C                 -4.07443200   -3.91982100    0.85850200
 C                  1.66841300    1.26998700   -0.73546400
 C                  0.45722200    1.90137500   -0.44064500
 C                  0.09175100    3.07053100   -1.09278900
 C                  0.93852500    3.61803700   -2.06104600
 C                  2.16256100    2.99520500   -2.35075500
 C                  2.52292700    1.83299800   -1.69538200
 O                  0.66385400    4.73725400   -2.75207100
 C                 -0.58708400    5.36181200   -2.51548500
 C                  3.82071100   -0.55990100   -0.04463800
 C                  4.38418900   -1.06460500   -1.22002200
 C                  5.75946100   -1.22646100   -1.33875500
 C                  6.58992800   -0.88293600   -0.26568700
 C                  6.03072800   -0.38000000    0.91654400
 C                  4.66202800   -0.21926600    1.02288700
 O                  7.93078500   -1.00301000   -0.27227400
 C                  8.54905000   -1.51342000   -1.43460900
 H                  1.19451500   -2.00917500    2.11995400
 H                  1.94578100   -1.09002300    3.43407700
 H                 -0.21487800    1.49553100    0.31091400
 H                 -0.85488500    3.53327300   -0.84327200
 H                 -0.62361900    6.21679400   -3.19127800
 H                 -0.67118800    5.71022600   -1.47947300
 H                 -1.42088100    4.68444900   -2.73031300
 H                  2.81086400    3.44721300   -3.09446900
 H                  3.47725900    1.36627700   -1.92018100
 H                  3.74410900   -1.34727400   -2.05194900
 H                  6.17050200   -1.62449900   -2.25929200
 H                  6.69581500   -0.12774500    1.73604000
 H                  4.22829800    0.16825900    1.94089700
 H                  2.81197800   -3.06747600   -0.21541000
 H                  1.53547700   -5.02446200   -1.03523300
 H                 -2.48224300   -5.95997400   -2.51630200
 H                 -2.35222900   -4.28663700   -3.12333600
 H                 -2.79728900   -4.59113800   -1.41431500
 H                 -0.62365000   -0.55976000   -1.00241900
 H                 -4.11341400   -1.19764400   -1.17396300
 H                 -6.31988900   -4.87873300   -1.52508300
 H                 -3.60988400   -4.28017500    1.76627100
 H                 -1.85329600   -2.49232700   -1.80084300
 H                 -1.62374500    0.07050400    1.90274500
 H                 -2.84908700   -0.83056100    0.53302600
 H                  9.61869400   -1.52438900   -1.22314900
 H                  8.35754400   -0.87257400   -2.30428000
 H                  8.21143600   -2.53439600   -1.65172000
 H                 -5.25231000   -5.68112300    0.57326200
 H                 -5.74393500   -2.60991700   -2.38640500
 O                 -2.14838900    1.71042300    1.40387400
 C                 -2.72241600    1.66142300    0.28015400
 C                 -3.26061000    2.96150600   -0.27359200
 O                 -2.84776500    0.63674000   -0.43604300
 C                 -3.17835300    4.13899900    0.47236600
 C                 -3.80522600    3.00116100   -1.55819600
 C                 -3.62463000    5.34383000   -0.06248600
 H                 -2.76064700    4.08530900    1.47321600
 C                 -4.25633600    4.20358600   -2.09394200
 H                 -3.85905400    2.07235600   -2.11724200
 C                 -4.16354900    5.37821100   -1.34778200
 H                 -3.56175300    6.25646300    0.52496900
 H                 -4.68342800    4.22730900   -3.09337400
 H                 -4.51764000    6.31767600   -1.76469700
 H                  1.58972000    0.96377500    2.00670300
 S                 -1.27842400   -3.48588000    2.39937900
 O                  1.47614800    2.55493500    2.90032800
 C                  0.22091200    3.26555100    2.93365700
 C                  1.40958300    3.85970800    2.32142300
 H                 -0.53854400    2.83989200    2.27513800
 H                  1.97007900    4.61830200    2.86742500
 H                  1.50193100    3.89086900    1.23711000
 C                 -0.25155000    3.66881100    4.29716500
 H                 -1.02573500    4.43980800    4.21528500
 H                 -0.69084300    2.81230400    4.81944000
 H                  0.57361600    4.05996900    4.90055200
 C                 -0.17348500   -0.76670600    3.19524500
 H                 -0.36063900   -1.50168300    3.98612800
 H                 -0.19723800    0.23606900    3.63771300
95
TS1_1a_PA/PO_E(PBE1)/TZVP/PCM=-2903.92547592
 N                 -1.47018500   -0.34113800    1.55516200
 P                 -1.98346900   -0.10047100    0.01914600
 C                 -1.93661900    1.64438100   -0.37104600
 C                 -2.95601200    2.50606400    0.06875800
 C                 -2.81744200    3.87328200   -0.06304500
 C                 -1.64588900    4.41313400   -0.61369100
 C                 -0.64355700    3.56436700   -1.09095200
 C                 -0.79625900    2.19331300   -0.96516400
 O                 -1.57597200    5.75409500   -0.64134100
 C                 -0.33276100    6.33488900   -0.98967300
 C                 -1.64092200    0.61752900    2.63751200
 C                 -0.39260200    0.65989600    3.52309400
 N                  0.81590000    0.84932600    2.76388400
 C                  1.13277500    2.00707300    2.14762600
 N                  2.17381300    1.85188300    1.26843200
 C                  2.60790400    2.73510300    0.27320100
 C                  2.92571900    2.18945100   -0.97759500
 C                  3.36123600    3.00441500   -2.01601200
 C                  3.48490000    4.37827900   -1.82443900
 C                  3.19360300    4.91702000   -0.57276000
 C                  2.76664100    4.10972700    0.47701500
 C                 -0.87837400   -0.98671600   -1.07784200
 C                  0.49882400   -0.85434100   -0.88593600
 C                  1.40463700   -1.50271600   -1.71179400
 C                  0.93120600   -2.30281500   -2.75685700
 C                 -0.45024500   -2.43619500   -2.96108100
 C                 -1.34519300   -1.78695600   -2.12981600
 O                  1.72430400   -2.98311100   -3.60224500
 C                  3.12356000   -2.92258000   -3.38554300
 C                 -3.64423000   -0.73222700   -0.25705000
 C                 -4.50785400   -0.18304100   -1.20595800
 C                 -5.76467200   -0.73602100   -1.42840000
 C                 -6.16093800   -1.85910700   -0.69506400
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 C                 -4.04665500   -1.86452400    0.47275800
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 H                  3.59463700    2.56140600   -2.98052400
 O                 -1.34850600   -2.88634200    2.22197900
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 C                  0.42025700   -3.02161000    1.62624100
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 H                  0.50734600   -2.02081100    1.24032800
 O                  2.35152900   -3.20940000    1.55852600
 C                  2.95069600   -2.14496700    1.22113700
 C                  4.22148800   -2.32900600    0.43370100
 O                  2.55250500   -0.97295300    1.43363800
 C                  4.66300500   -3.61387400    0.10937200
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 C                  5.79164400   -3.78716900   -0.68513700
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 H                  7.36082200   -2.81169900   -1.79339100
 H                 -1.42428000   -1.37445900    1.86302600
 S                  0.31717100    3.44727400    2.44364500
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 H                  0.83649700   -4.76524900    3.98171400
 H                 -0.88091500   -4.57671100    4.41667200
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 H                 -0.28208100   -0.28024600    4.07231100
95
INT3_1a_PA/PO_E(PBE1)/TZVP/PCM=-2903.9733558
 N                  1.72415500   -0.11416100   -1.88891500
 P                  2.15440400   -0.00344100   -0.36368000
 C                  3.04786900    1.51596100    0.04721400
 C                  4.13226500    1.87916300   -0.76887100
 C                  4.85579700    3.02638800   -0.51116100
 C                  4.50945100    3.84633600    0.57234700
 C                  3.43581300    3.49639500    1.39282100
 C                  2.71506200    2.33572000    1.12332400
 O                  5.27283500    4.94731600    0.73913200
 C                  4.94255200    5.82390900    1.79290300
 C                  1.52882200    1.04991100   -2.73343400
 N                 -0.96816200    0.99128300   -2.65335400
 C                 -1.51687200    2.07996100   -2.07688200
 N                 -2.68104600    1.77603900   -1.42038900
 C                 -3.45867000    2.48525000   -0.50359200
 C                 -4.69520800    1.90581300   -0.17807000
 C                 -5.51748800    2.46975900    0.78645900
 C                 -5.12840100    3.63132700    1.44932100
 C                 -3.90674800    4.21242200    1.12145800
 C                 -3.07020700    3.65716300    0.15758700
 C                  0.80083800   -0.12402100    0.85224600
 C                 -0.24889600    0.79918400    0.78046100
 C                 -1.39299300    0.65315000    1.55672000
 C                 -1.50784400   -0.44388400    2.41716400
 C                 -0.45669100   -1.36317400    2.51290100
 C                  0.68172100   -1.20203500    1.74045900
 O                 -2.58737800   -0.69474300    3.18686800
 C                 -3.72279600    0.13046200    3.00810700
 C                  3.26716900   -1.36558600    0.05770200
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 H                 -3.58726400    5.12116400    1.62486000
 H                 -6.46712300    1.99438700    1.01841200
 O                  0.94343100   -2.49979100   -3.04154200
 C                 -0.37158200   -2.83190900   -2.66998700
 C                 -0.53246500   -2.49752900   -1.19092000
 H                 -1.10391800   -2.24204600   -3.24550000
 H                  0.19044100   -3.07064600   -0.60609300
 H                 -0.35588100   -1.43328900   -1.02772100
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 C                 -2.81746400   -2.01625300   -0.83956700
 C                 -3.98968900   -2.27991100    0.02393700
 O                 -2.79265200   -1.11550900   -1.66872500
 C                 -3.86057300   -2.97147700    1.23046800
 C                 -5.23126400   -1.76694000   -0.36196600
 C                 -4.96923400   -3.13193800    2.05348300
 H                 -2.88933800   -3.35351600    1.52420100
 C                 -6.33813900   -1.93892300    0.45790600
 H                 -5.31258400   -1.24862100   -1.31246000
 C                 -6.20507100   -2.61666700    1.66948200
 H                 -4.86595100   -3.65351200    3.00030200
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 H                 -7.06953700   -2.74502800    2.31514500
 H                  1.18908300   -1.60671800   -2.66250400
 S                 -0.83164700    3.60798800   -2.19367100
 C                 -0.59144100   -4.30271700   -2.95905800
 H                 -1.60818800   -4.61265500   -2.69659300
 H                 -0.42716500   -4.49939200   -4.02245200
 H                  0.12134900   -4.90646300   -2.38608000
 C                  0.20666700    1.00050200   -3.49573400
 H                  0.14968500    1.86272600   -4.16848800
 H                  0.16889100    0.08546300   -4.09676200
102
INT2_1a_PA/CHO_E(PBE1)/TZVP/PCM=-3020.61817051
 N                 -0.05709200    1.12107700    1.41715100
 P                  0.28482200    1.77119000   -0.04937700
 C                  2.04596700    1.75090400   -0.32548500
 C                  2.85401100    2.78884600    0.17014100
 C                  4.22704900    2.71179400    0.06539400
 C                  4.82723900    1.58741100   -0.51955800
 C                  4.03229400    0.55367700   -1.02584900
 C                  2.65375300    0.64154100   -0.92313100
 O                  6.16768600    1.59916700   -0.55644300
 C                  6.82461200    0.43541000   -1.02581100
 C                  0.73954100    1.29389600    2.62242400
 N                  1.20705100   -1.12626600    2.58575600
 C                  2.45444000   -1.27357500    2.09322700
 N                  2.51993400   -2.24785300    1.14317300
 C                  3.58505400   -2.61675200    0.32086300
 C                  3.25646900   -3.04454400   -0.97515800
 C                  4.25187200   -3.42764900   -1.86516700
 C                  5.59116400   -3.40227600   -1.48010100
 C                  5.91235800   -3.01394700   -0.18126600
 C                  4.92652500   -2.62470900    0.72087200
 C                 -0.62155600    0.77325500   -1.22127800
 C                 -0.51415800   -0.61935300   -1.14768200
 C                 -1.27587700   -1.43274800   -1.97380500
 C                 -2.18300400   -0.85484400   -2.86829500
 C                 -2.26810600    0.54174500   -2.97231300
 C                 -1.49640300    1.34729200   -2.15600800
 O                 -3.02078200   -1.55668000   -3.64993400
 C                 -3.10700800   -2.95471700   -3.42314100
 C                 -0.29787300    3.46677300   -0.21236700
 C                  0.27640100    4.37365000   -1.10527200
 C                 -0.25186100    5.65036900   -1.26216700
 C                 -1.37631700    6.02712900   -0.52018700
 C                 -1.96411500    5.11674300    0.36938200
 C                 -1.43154700    3.85100600    0.52167400
 O                 -1.96576500    7.23582900   -0.59167000
 C                 -1.41409400    8.19446800   -1.46919500
 H                  1.75991900    1.56383500    2.33659600
 H                  0.33363200    2.09205500    3.25973800
 H                  0.12711900   -1.09992200   -0.41559800
 H                 -1.17367800   -2.50599100   -1.87097600
 H                 -3.89273600   -3.31432800   -4.08827300
 H                 -3.37283900   -3.17131700   -2.38294200
 H                 -2.16500000   -3.45891500   -3.66730200
 H                 -2.97257400    0.96675900   -3.68000100
 H                 -1.59341500    2.42679600   -2.22190000
 H                  1.15057100    4.08625800   -1.68313900
 H                  0.21701200    6.33832200   -1.95634600
 H                 -2.83812600    5.43306300    0.92956100
 H                 -1.90286000    3.14472800    1.20132500
 H                  2.40192400    3.65446400    0.64653200
 H                  4.86801000    3.49581200    0.45450900
 H                  7.89089900    0.62716800   -0.90021600
 H                  6.60909600    0.25822200   -2.08688900
 H                  6.53023400   -0.44371400   -0.44419900
 H                  2.05375300   -0.17606500   -1.30832200
 H                  2.20858600   -3.08248800   -1.26221100
 H                  6.37051100   -3.70339700   -2.17471000
 H                  5.18165400   -2.32201800    1.72765300
 H                  4.47039000   -0.33539600   -1.46415900
 H                  0.42025700   -1.65890900    2.17690400
 H                  1.61200800   -2.66353500    0.85616800
 H                 -2.03405800    9.08555400   -1.36586100
 H                 -1.44526200    7.84918300   -2.51012200
 H                 -0.37975400    8.43788600   -1.19641000
 H                  6.94938500   -3.02462900    0.14670300
 H                  3.97667600   -3.75059000   -2.86601700
 O                 -1.16903900   -2.32699700    1.66729300
 C                 -0.94224500   -3.17185200    0.76428900
 C                 -2.10534600   -4.00057100    0.26359000
 O                  0.16439200   -3.36832800    0.19196200
 C                 -3.41022400   -3.72717000    0.67608500
 C                 -1.88099100   -5.03347200   -0.64946000
 C                 -4.47940300   -4.45621000    0.16384800
 H                 -3.56667600   -2.93637600    1.40193000
 C                 -2.94594100   -5.77547900   -1.15108200
 H                 -0.85681600   -5.23299600   -0.95000000
 C                 -4.24930900   -5.48235100   -0.75138800
 H                 -5.49383200   -4.23082400    0.48376800
 H                 -2.76189000   -6.58406700   -1.85414400
 H                 -5.08314300   -6.05698800   -1.14656300
 H                 -1.03353200    0.82321000    1.54274200
 S                  3.74600700   -0.31610700    2.61438100
 C                 -4.83006200    0.10000300    2.94226900
 C                 -5.73393700    0.98212700    2.08274000
 C                 -5.93811100    0.35917600    0.70474500
 C                 -3.46658300   -0.19226800    0.76971400
 C                 -3.55876500   -0.27319100    2.23167200
 H                 -4.58786900    0.59270200    3.89255600
 H                 -6.69682000    1.12140700    2.58714200
 H                 -6.67710700    0.92713100    0.12792300
 H                 -6.35191100   -0.65118900    0.83428600
 C                 -4.62748900    0.26763200   -0.07789600
 H                 -4.73543600   -0.41966200   -0.92484600
 H                 -5.28057600    1.97588400    1.97690400
 H                 -5.35291400   -0.83272000    3.19694600
 H                 -2.89116800   -0.98222200    2.72060000
 H                 -2.72524300   -0.82936000    0.29586000
 H                 -4.36360000    1.24366900   -0.50503600
 O                 -2.86442600    0.82066000    1.60531600
 C                  0.80754600   -0.01845400    3.40592900
 H                  1.50651500    0.11071300    4.23885100
 H                 -0.17934400   -0.26751400    3.81201200
102
TS1_1a_PA/CHO_E(PBE1)/TZVP/PCM=-3020.57799489
 N                  1.46247700   -0.11272300   -1.47180600
 P                  1.97837900    0.22434700    0.04262900
 C                  1.90996400    1.98871300    0.32717700
 C                  2.91552900    2.83575600   -0.16905700
 C                  2.75445400    4.20635000   -0.12817500
 C                  1.57360700    4.76225800    0.38528500
 C                  0.58509200    3.93066100    0.91846700
 C                  0.76044000    2.55714300    0.88389200
 O                  1.48089100    6.10066800    0.32257600
 C                  0.22660800    6.68163500    0.62868300
 C                  1.62266700    0.77938300   -2.61123100
 C                  0.37835500    0.73852700   -3.50153900
 N                 -0.83622100    0.95789000   -2.75989400
 C                 -1.17019200    2.14588900   -2.21554300
 N                 -2.20992100    2.02998100   -1.32796400
 C                 -2.65803900    2.97298200   -0.39571900
 C                 -2.95057300    2.51711000    0.89627600
 C                 -3.39530500    3.39902100    1.87469300
 C                 -3.55410100    4.75086800    1.58022500
 C                 -3.28912100    5.19892600    0.28762300
 C                 -2.85323600    4.32369500   -0.70211600
 C                  0.88495200   -0.60802400    1.19395600
 C                 -0.49314500   -0.51004700    0.98948300
 C                 -1.39297700   -1.11604400    1.85371500
 C                 -0.91211600   -1.83883200    2.95061000
 C                  0.47044100   -1.93900900    3.16648700
 C                  1.35910900   -1.33160500    2.29721100
 O                 -1.69900900   -2.47459500    3.83555300
 C                 -3.09851700   -2.44413300    3.61303700
 C                  3.64542500   -0.37242800    0.35818300
 C                  4.49881900    0.24238500    1.27560400
 C                  5.75908900   -0.28429300    1.53903200
 C                  6.16926900   -1.44710600    0.87908900
 C                  5.31189500   -2.07226800   -0.03717500
 C                  4.06222700   -1.54378000   -0.29887500
 O                  7.36582700   -2.04148700    1.05712200
 C                  8.26832800   -1.45754200    1.97092500
 H                  0.47735400    1.50179500   -4.27996300
 H                  1.74816900    1.80811600   -2.26576300
 H                  2.50360000    0.50606700   -3.20844900
 H                 -0.87684800    0.00746800    0.11729400
 H                 -2.45394600   -1.04988300    1.64255100
 H                 -3.53910400   -3.03149400    4.41913700
 H                 -3.36260400   -2.88937500    2.64730500
 H                 -3.48698600   -1.41949000    3.65479200
 H                  0.81998200   -2.51464400    4.01741500
 H                  2.42751900   -1.43157200    2.46472100
 H                  4.18282900    1.14679400    1.78892600
 H                  6.40736000    0.21502600    2.24995700
 H                  5.65498200   -2.97475800   -0.53272700
 H                  3.40157500   -2.04590000   -1.00524700
 H                  3.81817100    2.41533900   -0.60483400
 H                  3.50990300    4.87543100   -0.52673500
 H                  0.32818800    7.74345600    0.40106900
 H                 -0.02196600    6.56040400    1.69045200
 H                 -0.56674500    6.24050900    0.01558300
 H                 -0.02655900    1.92709600    1.28337700
 H                 -2.80628900    1.46605000    1.13505600
 H                 -3.89666500    5.44349000    2.34372800
 H                 -2.65756200    4.67327900   -1.70703100
 H                 -0.33985800    4.33163700    1.31661300
 H                 -1.31480300    0.12927400   -2.39800500
 H                 -2.52767600    1.07177600   -1.16430300
 H                  9.15664400   -2.09007800    1.95990700
 H                  7.85190200   -1.43430100    2.98589600
 H                  8.54370800   -0.43971200    1.66729900
 H                 -3.43938200    6.24580800    0.03557000
 H                 -3.60846700    3.02602000    2.87292800
 O                 -2.33270000   -3.04429800   -1.39715700
 C                 -2.92450400   -1.97430500   -1.06934300
 C                 -4.17864100   -2.13765000   -0.25006000
 O                 -2.52906700   -0.80697600   -1.31321000
 C                 -4.59210400   -3.41231400    0.14402200
 C                 -4.89390900   -1.01890200    0.18306100
 C                 -5.70183300   -3.56587500    0.96877500
 H                 -4.02269400   -4.26767400   -0.20528600
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 H                 -4.57351300   -0.03267600   -0.13818100
 C                 -6.40207000   -2.44469000    1.41166100
 H                 -6.02018700   -4.56022800    1.27068100
 H                 -6.54756200   -0.29540200    1.35113600
 H                 -7.26641000   -2.56379300    2.05975700
 H                  1.43279900   -1.16657800   -1.72390300
 S                 -0.37701300    3.57872600   -2.59666500
 H                  0.28721200   -0.24016700   -3.98288900
 C                  0.25204400   -4.48722800   -3.17680400
 C                  0.64383800   -5.49186500   -2.09666500
 C                 -0.26757100   -5.36103500   -0.87805200
 C                 -0.34729000   -2.89256200   -1.30181600
 C                  0.23190000   -3.06988400   -2.63501200
 H                  0.95254000   -4.53013000   -4.01994100
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 H                 -0.01217400   -6.11143300   -0.12001200
 H                 -1.30669500   -5.54574800   -1.18021100
 C                 -0.18030500   -3.96504300   -0.26753300
 H                 -0.93932500   -3.82093400    0.50672000
 H                  1.68306500   -5.30330500   -1.80006500
 H                 -0.74865300   -4.72146300   -3.56545600
 H                 -0.15712900   -2.36718700   -3.39033100
 H                 -0.46956000   -1.86863600   -0.98657800
 H                  0.79435000   -3.81509400    0.20983800
 O                  1.42269100   -2.66909300   -2.02071400
102
INT3_1a_PA/CHO_E(PBE1)/TZVP/PCM=-3020.62424292
 N                  1.29421500   -0.44615900   -1.44843500
 P                  1.93620000   -0.20040800   -0.01106600
 C                  2.32188000    1.52984600    0.34271300
 C                  3.48708300    2.11185400   -0.18266700
 C                  3.67895300    3.48004200   -0.13016900
 C                  2.69818600    4.30629600    0.43226300
 C                  1.54647200    3.74084200    0.98401900
 C                  1.36943200    2.36580900    0.93104400
 O                  2.95323700    5.63002200    0.39925800
 C                  1.91710900    6.50093100    0.80126600
 C                  1.74168100    0.34080500   -2.58940500
 N                 -0.58367100    1.11849400   -2.80999600
 C                 -0.63137500    2.36274600   -2.28413300
 N                 -1.64473000    2.48085200   -1.36023800
 C                 -1.88589500    3.47899700   -0.41163100
 C                 -2.42394100    3.06621000    0.81598200
 C                 -2.69389400    3.98686800    1.81997300
 C                 -2.43438700    5.34031500    1.61882200
 C                 -1.92445000    5.75356800    0.39038900
 C                 -1.65553300    4.84248900   -0.62640500
 C                  0.75682300   -0.75850600    1.24125400
 C                 -0.55927700   -0.30067700    1.15431500
 C                 -1.52951500   -0.70121400    2.06410500
 C                 -1.18295900   -1.58372600    3.09210000
 C                  0.13580700   -2.04377400    3.19499400
 C                  1.09242200   -1.63520100    2.27985600
 O                 -2.04809400   -2.04831700    4.01754800
 C                 -3.39647300   -1.64002900    3.91935800
 C                  3.46177700   -1.13139500    0.30197300
 C                  4.39585300   -0.77293900    1.27449400
 C                  5.52954100   -1.54840400    1.49921000
 C                  5.73326000   -2.70487000    0.73971600
 C                  4.80004600   -3.07236500   -0.23822200
 C                  3.67896600   -2.29207700   -0.45487300
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 H                 -1.26030800    5.16850400   -1.57897300
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 H                 -1.74390300    6.81005100    0.20724000
 H                 -3.10048500    3.64041000    2.76643500
 O                 -2.64897300   -2.55346900   -0.79849200
 C                 -3.18841700   -1.34820400   -0.77510400
 C                 -4.53390500   -1.32915500   -0.15071800
 O                 -2.63658100   -0.33457300   -1.18268200
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 C                 -5.20472600   -0.10726700   -0.05264300
 C                 -6.34202000   -2.41731500    1.01701700
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 C                 -6.43799300   -0.04200000    0.58318300
 H                 -4.74734300    0.78113900   -0.47673900
 C                 -7.00651900   -1.19619200    1.11873000
 H                 -6.78816800   -3.31646400    1.43213400
 H                 -6.95720700    0.90877700    0.65994000
 H                 -7.97149000   -1.14448300    1.61541700
 H                  0.78283800   -1.95019500   -2.22677900
 S                  0.41578500    3.58806800   -2.73935200
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 C                 -0.93929500   -2.80483100   -2.56202200
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 H                 -1.30024700   -6.25359900   -2.70773300
 H                 -0.82385300   -6.01170700   -0.25461300
 H                 -2.33480900   -5.22246500   -0.69643500
 C                 -0.72340700   -3.85348300   -0.26904200
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 H                  0.18806600   -5.34596200   -2.42961500
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 H                  0.37082200   -3.83317000   -0.32835200
 O                  0.45413900   -2.74041700   -2.73906200
 C                  0.56088900    0.60101800   -3.52685700
 H                  0.84756100    1.31064700   -4.30731500
 H                  0.24386800   -0.33570100   -3.99620100
91
INT1_2a_E(PBE1)/TZVP/PCM=-2789.55946336
 C    -0.424388     2.598071     2.553177
 C    -1.420396     1.439541     2.511980
 H    -1.527909     0.983083     3.502311
 H    -2.411054     1.838157     2.259352
 N    -1.109639     0.359045     1.577734
 H    -0.380719    -0.328296     1.865740
 N     1.769714     1.434283     2.402882
 H     1.626172     0.424226     2.576664
 N     3.306808     0.749088     0.919337
 H     3.229559    -0.126930     1.467265
 C     4.049844     0.579667    -0.249968
 C     4.825200    -0.592328    -0.313710
 C     4.008689     1.422615    -1.367610
 C     5.530834    -0.910990    -1.465729
 H     4.835057    -1.259887     0.542994
 C     4.721720     1.086637    -2.514237
 H     3.433117     2.337781    -1.320666
 C     5.484291    -0.075448    -2.580724
 H     6.127110    -1.820119    -1.487032
 H     4.676009     1.753582    -3.371639
 H     6.042084    -0.320642    -3.480113
 S     2.687955     3.402387     0.852403
 C     2.585197     1.807393     1.400482
 P    -1.615368     0.352931     0.022196
 C    -3.336063    -0.155577    -0.077047
 C    -1.513398     1.997719    -0.688596
 C    -0.603215    -0.830918    -0.838645
 C    -4.109604     0.090200    -1.214125
 C    -3.887253    -0.892583     0.980259
 C    -2.557559     2.919929    -0.505660
 C    -0.300875     2.445990    -1.220680
 C    -1.169945    -1.877850    -1.580865
 C     0.788801    -0.739539    -0.732255
 C    -5.411083    -0.388412    -1.305806
 H    -3.695715     0.664954    -2.038701
 C    -5.182166    -1.368559     0.900950
 H    -3.284713    -1.081915     1.864556
 C    -2.384424     4.249406    -0.838749
 H    -3.506513     2.593887    -0.088959
 C    -0.116207     3.779707    -1.550068
 H     0.528774     1.761312    -1.360974
 C    -0.356719    -2.808949    -2.196092
 H    -2.248650    -1.975338    -1.654131
 C     1.609583    -1.662040    -1.357697
 H     1.249057     0.031748    -0.124239
 C    -5.952724    -1.122254    -0.243720
 H    -5.992137    -0.184374    -2.197705
 H    -5.627485    -1.936524     1.711322
 C    -1.154236     4.693281    -1.345565
 H    -3.177524     4.975980    -0.694682
 H     0.850975     4.096666    -1.919577
 C     1.037173    -2.710515    -2.084890
 H    -0.773874    -3.641283    -2.752818
 H     2.681967    -1.569980    -1.239175
 C     0.947383     2.328730     3.189734
 H    -0.259237     2.988353     1.543612
 H    -0.897449     3.406490     3.128495
 O     0.874631    -1.174408     2.579832
 C     1.677446    -2.014475     2.058737
 C     1.085203    -3.304069     1.551048
 O     2.902321    -1.830083     1.901050
 C    -0.290969    -3.524636     1.593492
 C     1.913873    -4.262763     0.965667
 C    -0.836089    -4.677192     1.036688
 H    -0.921015    -2.775506     2.063311
 C     1.373424    -5.417309     0.412142
 H     2.982681    -4.071101     0.954746
 C    -0.005255    -5.622693     0.440312
 H    -1.911106    -4.837551     1.063711
 H     2.023519    -6.157851    -0.046778
 H    -0.430347    -6.521272     0.000478
 O     1.746761    -3.666832    -2.704375
 O    -7.199767    -1.628125    -0.227135
 O    -1.066124     6.010216    -1.600274
 C     3.155693    -3.626342    -2.566681
 H     3.448307    -3.709129    -1.513985
 H     3.531766    -4.486000    -3.122699
 H     3.573562    -2.702858    -2.984523
 C    -8.020819    -1.417275    -1.356649
 H    -8.968016    -1.908732    -1.132637
 H    -8.197922    -0.348315    -1.528317
 H    -7.583412    -1.864671    -2.257771
 C     0.193991     6.522797    -1.990879
 H     0.505203     6.118434    -2.961886
 H     0.062278     7.601938    -2.075101
 H     0.960676     6.301974    -1.239075
 H     1.466693     3.292982     3.209629
 C     0.853014     1.768477     4.604878
 H     1.840658     1.760861     5.075178
 H     0.181611     2.378794     5.218842
 H     0.482607     0.737202     4.603741
101
INT2_2a_PA/PO_E(PBE1)/TZVP/PCM=-2982.52617721
 C     1.399365     0.878220    -3.205620
 C     1.689972    -0.484781    -2.592302
 H     1.372276    -1.286180    -3.268189
 H     2.778487    -0.602505    -2.485979
 N     1.026812    -0.744180    -1.310683
 H     0.390761    -1.548461    -1.312232
 N    -0.870065     1.479168    -2.388152
 H    -1.440002     0.698795    -2.024985
 N    -1.700049     2.684031    -0.670345
 H    -2.258885     1.825234    -0.497215
 C    -1.796420     3.623427     0.358916
 C    -2.068537     3.124014     1.642322
 C    -1.672473     5.007068     0.184437
 C    -2.154805     3.980737     2.732043
 H    -2.215488     2.054607     1.767106
 C    -1.751932     5.853609     1.286732
 H    -1.508215     5.401857    -0.809313
 C    -1.977923     5.353042     2.566457
 H    -2.356566     3.570250     3.718216
 H    -1.650086     6.925582     1.134209
 H    -2.037063     6.023741     3.419106
 S     0.116825     3.951287    -2.247779
 C    -0.861516     2.661664    -1.746471
 P     1.776180    -0.518690     0.138744
 C     3.257531    -1.526423     0.292222
 C     2.227933     1.190697     0.348048
 C     0.582531    -1.062915     1.346939
 C     4.357994    -1.130989     1.055078
 C     3.263342    -2.792369    -0.318084
 C     3.371574     1.712293    -0.280940
 C     1.341461     2.065690     0.986261
 C     0.936263    -1.929824     2.391733
 C    -0.743544    -0.640551     1.222352
 C     5.457713    -1.968621     1.206075
 H     4.361371    -0.156862     1.536009
 C     4.352208    -3.629357    -0.172809
 H     2.401591    -3.120323    -0.895771
 C     3.601264     3.072989    -0.287520
 H     4.071871     1.050289    -0.783938
 C     1.562604     3.431563     0.978381
 H     0.453117     1.687890     1.481763
 C    -0.024681    -2.368397     3.282946
 H     1.961442    -2.273159     2.494037
 C    -1.712095    -1.073514     2.117058
 H    -1.052362     0.006618     0.409069
 C     5.458833    -3.222864     0.587054
 H     6.301590    -1.636485     1.799664
 H     4.377665    -4.609279    -0.638418
 C     2.679193     3.945384     0.309854
 H     4.463586     3.498028    -0.790339
 H     0.835747     4.084126     1.446798
 C    -1.357331    -1.949512     3.147568
 H     0.224779    -3.049227     4.090333
 H    -2.727896    -0.727519     1.968062
 C    -0.063060     1.191555    -3.556410
 H     1.762421     1.679303    -2.554310
 H     1.988171     0.940401    -4.131991
 O    -2.429747    -0.808541    -1.625195
 C    -3.294253    -0.522141    -0.755145
 C    -4.393558    -1.527096    -0.490473
 O    -3.306269     0.515710    -0.040812
 C    -4.522727    -2.675869    -1.271089
 C    -5.290225    -1.315651     0.559660
 C    -5.511863    -3.613490    -0.992114
 H    -3.842039    -2.813583    -2.103828
 C    -6.277861    -2.253233     0.845463
 H    -5.196852    -0.396026     1.129910
 C    -6.386409    -3.408414     0.072698
 H    -5.605137    -4.504817    -1.607569
 H    -6.971944    -2.079774     1.664289
 H    -7.158556    -4.141070     0.293021
 O    -2.223872    -2.446361     4.047135
 O     6.470276    -4.108050     0.662349
 O     2.950277     5.251863     0.193529
 C    -3.588364    -2.091153     3.909885
 H    -3.989361    -2.405522     2.939288
 H    -4.111853    -2.613566     4.711334
 H    -3.729885    -1.009731     4.025405
 C     7.613438    -3.750813     1.410558
 H     8.296051    -4.597786     1.335417
 H     8.096948    -2.856420     0.998626
 H     7.363550    -3.577830     2.464663
 C     1.921124     6.164674     0.543759
 H     1.730626     6.155815     1.623902
 H     2.288513     7.148442     0.249263
 H     1.000167     5.925524     0.002443
 H    -0.034497     2.113484    -4.148748
 C    -0.739182     0.093820    -4.367153
 H    -1.725563     0.423099    -4.706526
 H    -0.134937    -0.157739    -5.245867
 H    -0.889438    -0.814253    -3.774113
 O    -0.016920    -3.363381    -1.365909
 C    -1.189500    -3.690705    -2.135686
 C    -1.204321    -3.778306    -0.677755
 H    -1.666930    -2.805564    -2.554621
 H    -1.122624    -4.753144    -0.198694
 H    -1.697824    -2.997207    -0.106211
 C    -1.075772    -4.901385    -3.009982
 H    -2.071132    -5.238141    -3.320542
 H    -0.500071    -4.676498    -3.914424
 H    -0.580217    -5.720136    -2.478979
101
TS1_2a_PA/PO_E(PBE1)/TZVP/PCM=-2982.48876403
 C    -1.412107     1.702886     2.936399
 C    -2.149945     0.408238     2.618964
 H    -2.114458    -0.279455     3.471092
 H    -3.213557     0.640986     2.473714
 N    -1.600475    -0.332735     1.478741
 H    -1.327528    -1.339858     1.724243
 N     0.971850     1.285839     2.311757
 H     1.304365     0.324514     2.222781
 N     2.494732     1.670954     0.695621
 H     2.793953     0.724815     0.970857
 C     3.022266     2.117314    -0.518975
 C     4.213997     1.512863    -0.944123
 C     2.388752     3.031166    -1.369843
 C     4.751566     1.803361    -2.191514
 H     4.714814     0.804424    -0.291117
 C     2.940136     3.316195    -2.613682
 H     1.479741     3.519026    -1.042240
 C     4.117785     2.707541    -3.040582
 H     5.677984     1.320074    -2.491586
 H     2.432688     4.026422    -3.261610
 H     4.539015     2.941638    -4.014002
 S     1.048231     3.824163     1.493965
 C     1.516349     2.206566     1.490540
 P    -2.218900    -0.175428    -0.033180
 C    -3.686455    -1.175719    -0.318654
 C    -2.648564     1.545108    -0.293146
 C    -0.951361    -0.698347    -1.176282
 C    -4.659849    -0.811860    -1.252269
 C    -3.805463    -2.399999     0.362864
 C    -3.869762     2.058425     0.175825
 C    -1.684976     2.429520    -0.782901
 C    -1.228477    -1.526733    -2.273295
 C     0.360694    -0.265529    -0.960666
 C    -5.748764    -1.638423    -1.506002
 H    -4.574466     0.129401    -1.788952
 C    -4.886015    -3.224375     0.112312
 H    -3.043110    -2.713252     1.075739
 C    -4.104388     3.419487     0.168569
 H    -4.634929     1.386394     0.554598
 C    -1.909767     3.798062    -0.786274
 H    -0.734247     2.056638    -1.150490
 C    -0.211643    -1.905202    -3.129858
 H    -2.238846    -1.886569    -2.443655
 C     1.385350    -0.638683    -1.815406
 H     0.592463     0.343186    -0.094281
 C    -5.864918    -2.851328    -0.818786
 H    -6.493684    -1.331182    -2.231037
 H    -4.998034    -4.173100     0.627249
 C    -3.115809     4.301900    -0.292266
 H    -5.037312     3.834103     0.536491
 H    -1.126219     4.458020    -1.137170
 C     1.101976    -1.463138    -2.908985
 H    -0.402323    -2.554327    -3.978311
 H     2.390849    -0.288442    -1.617849
 C     0.050495     1.590802     3.391841
 H    -1.446499     2.381680     2.078249
 H    -1.965751     2.200043     3.745526
 O    -1.090828    -2.856265     2.034054
 C     0.181070    -3.113576     2.577351
 C     0.508778    -2.957428     1.172369
 H     0.571421    -2.312912     3.220611
 H     0.344460    -3.793374     0.507089
 H     0.554197    -1.962629     0.765620
 O     2.473779    -3.099283     0.855152
 C     3.088038    -2.018524     1.075821
 C     4.534434    -1.991786     0.656337
 O     2.610523    -0.972769     1.588391
 C     5.004245    -2.894876    -0.298918
 C     5.410039    -1.053754     1.205092
 C     6.326431    -2.835851    -0.727815
 H     4.313980    -3.636336    -0.690069
 C     6.738036    -1.006933     0.791979
 H     5.032004    -0.366319     1.956683
 C     7.194808    -1.891099    -0.183703
 H     6.684186    -3.532234    -1.481879
 H     7.416626    -0.278561     1.227947
 H     8.229553    -1.849222    -0.513527
 C     0.339574    -4.469524     3.216650
 H    -0.048429    -5.246317     2.549515
 H     1.395730    -4.674534     3.421610
 H    -0.218760    -4.515360     4.157887
 O     2.022927    -1.882424    -3.791051
 O    -6.876914    -3.725328    -0.983506
 O    -3.417790     5.610039    -0.219067
 C     3.360854    -1.452172    -3.599928
 H     3.762113    -1.807299    -2.643280
 H     3.930599    -1.892214    -4.419228
 H     3.437790    -0.359300    -3.640700
 C    -7.886519    -3.407020    -1.916500
 H    -8.589847    -4.240066    -1.891871
 H    -8.409483    -2.482428    -1.641410
 H    -7.478271    -3.306579    -2.930067
 C    -2.403430     6.539046    -0.551217
 H    -2.130889     6.469470    -1.611571
 H    -2.825976     7.524286    -0.351772
 H    -1.511153     6.387930     0.067639
 H     0.328816     2.588772     3.749946
 C     0.256835     0.581771     4.512688
 H     1.285316     0.621750     4.883889
 H    -0.420158     0.795883     5.346320
 H     0.060977    -0.443171     4.177950
101
INT3_2a_PA/PO_E(PBE1)/TZVP/PCM=-2982.53729624
 C    -1.732640     1.712238     2.925456
 C    -2.262103     0.338493     2.524735
 H    -2.259571    -0.324983     3.400795
 H    -3.327289     0.453139     2.264506
 N    -1.471424    -0.309417     1.473559
 H    -1.059055    -1.808054     2.238989
 N     0.704671     1.520192     2.466795
 H     0.857400     0.553660     2.197086
 N     2.275578     1.974742     0.922096
 H     2.617330     1.058501     1.206322
 C     2.816312     2.438160    -0.277772
 C     4.041339     1.882748    -0.673889
 C     2.164650     3.324107    -1.143999
 C     4.592551     2.186337    -1.912324
 H     4.554642     1.197005    -0.005927
 C     2.730214     3.624320    -2.377517
 H     1.228290     3.773008    -0.837239
 C     3.938952     3.059506    -2.778325
 H     5.542611     1.738853    -2.193574
 H     2.208130     4.309789    -3.039998
 H     4.369135     3.304914    -3.744902
 S     0.796518     4.090464     1.739696
 C     1.256827     2.477946     1.701285
 P    -2.053468    -0.244998    -0.013891
 C    -3.429911    -1.381133    -0.344680
 C    -2.662009     1.400550    -0.471296
 C    -0.738080    -0.708032    -1.154550
 C    -4.349970    -1.189084    -1.377240
 C    -3.524627    -2.539356     0.442526
 C    -3.954643     1.809166    -0.104942
 C    -1.770212     2.366351    -0.943691
 C    -0.907564    -1.671125    -2.157811
 C     0.511343    -0.099930    -1.014356
 C    -5.355439    -2.118583    -1.625829
 H    -4.288038    -0.298655    -1.997781
 C    -4.519852    -3.469583     0.202694
 H    -2.805346    -2.713533     1.240167
 C    -4.331769     3.136993    -0.198164
 H    -4.670028     1.079726     0.265070
 C    -2.134386     3.702880    -1.035079
 H    -0.763659     2.085225    -1.236639
 C     0.145775    -2.012637    -2.989704
 H    -1.866805    -2.165605    -2.277737
 C     1.571968    -0.422796    -1.850298
 H     0.670473     0.621946    -0.222078
 C    -5.443688    -3.264666    -0.829499
 H    -6.059095    -1.939832    -2.431171
 H    -4.608363    -4.368211     0.805050
 C    -3.416808     4.097778    -0.645949
 H    -5.325434     3.463779     0.091632
 H    -1.406496     4.425756    -1.384357
 C     1.391134    -1.387214    -2.845170
 H     0.029943    -2.763204    -3.765276
 H     2.520060     0.085695    -1.719597
 C    -0.305869     1.737066     3.487334
 H    -1.774763     2.398924     2.072558
 H    -2.398181     2.124196     3.697839
 O    -0.881343    -2.665440     2.723620
 C     0.496078    -2.927812     2.618123
 C     0.859382    -2.849389     1.139406
 H     1.082265    -2.164473     3.154834
 H     0.406509    -3.677390     0.589015
 H     0.505490    -1.903747     0.730689
 O     2.272075    -2.957540     0.872149
 C     2.998003    -1.864242     1.054256
 C     4.384790    -2.006190     0.551917
 O     2.576692    -0.839232     1.569314
 C     4.717277    -2.976563    -0.396577
 C     5.355963    -1.113630     1.011677
 C     6.013964    -3.036743    -0.895334
 H     3.953482    -3.663818    -0.744785
 C     6.653081    -1.184786     0.519854
 H     5.080292    -0.377834     1.761405
 C     6.980181    -2.142328    -0.439045
 H     6.271430    -3.782998    -1.641383
 H     7.409265    -0.494989     0.883004
 H     7.993115    -2.194229    -0.828576
 C     0.782134    -4.287920     3.218786
 H     0.187586    -5.053872     2.708144
 H     1.842995    -4.542645     3.123661
 H     0.511746    -4.296303     4.278785
 O     2.357363    -1.774816    -3.702792
 O    -6.379820    -4.226953    -0.978607
 O    -3.861513     5.371369    -0.668645
 C     3.607386    -1.118380    -3.614612
 H     4.090340    -1.303383    -2.647174
 H     4.221017    -1.540760    -4.411753
 H     3.503460    -0.036612    -3.762260
 C    -7.336694    -4.064633    -2.000732
 H    -7.988727    -4.937231    -1.943028
 H    -7.933614    -3.155743    -1.851810
 H    -6.865355    -4.029604    -2.991385
 C    -2.931652     6.382497    -0.995023
 H    -2.577810     6.283721    -2.029357
 H    -3.466578     7.327032    -0.887556
 H    -2.072404     6.367500    -0.313322
 H    -0.125452     2.748131     3.866620
 C    -0.083627     0.725937     4.606032
 H     0.912584     0.847233     5.042710
 H    -0.827735     0.866811     5.397141
 H    -0.178035    -0.304909     4.244364
108
INT2_2a_PA/CHO_E(PBE1)/TZVP/PCM=-3099.1779513
 C                 -1.55273000    1.04664500   -3.22108500
 C                 -0.33752200    1.74162300   -2.62286900
 H                  0.51300700    1.68337100   -3.31035800
 H                 -0.55714400    2.81423600   -2.51467800
 N                  0.13294900    1.18707900   -1.34837300
 H                  1.10865300    0.86916800   -1.36256600
 N                 -1.46471600   -1.29991300   -2.40166900
 H                 -0.55649100   -1.64194700   -2.04583200
 N                 -2.38924700   -2.46697700   -0.70714500
 H                 -1.40911000   -2.76511900   -0.53548400
 C                 -3.26097800   -2.81791900    0.32665100
 C                 -2.70024900   -2.93289700    1.60848800
 C                 -4.62534600   -3.08365900    0.15921700
 C                 -3.49459500   -3.24638300    2.70358900
 H                 -1.63176000   -2.77526300    1.72707100
 C                 -5.41166300   -3.38914000    1.26687900
 H                 -5.05430000   -3.04006800   -0.83282500
 C                 -4.86257800   -3.45884800    2.54479900
 H                 -3.04035600   -3.31943100    3.68851800
 H                 -6.47038000   -3.59019900    1.12028100
 H                 -5.48699000   -3.69686200    3.40146200
 S                 -4.11759500   -1.07645400   -2.28225400
 C                 -2.60348800   -1.64273100   -1.77460500
 P                 -0.31994300    1.81530300    0.10657200
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 C                 -2.08897700    1.74427500    0.29274400
 C                  0.52277700    0.81641300    1.31982300
 C                 -0.50785200    4.45128900    1.05515400
 C                  1.44300200    3.90102500   -0.26233000
 C                 -2.91838500    2.69055800   -0.33385700
 C                 -2.67187700    0.64344600    0.93092000
 C                  1.21177500    1.39481800    2.39650600
 C                  0.50760000   -0.57379400    1.17892900
 C                 -0.02774900    5.74318500    1.24120200
 H                 -1.45680300    4.16724400    1.50120100
 C                  1.92581000    5.18218700   -0.08165800
 H                  2.02661300    3.17864200   -0.82911600
 C                 -4.28749300    2.51894600   -0.33902000
 H                 -2.48746300    3.55328000   -0.83553600
 C                 -4.04374300    0.46247100    0.92497600
 H                 -2.05506500   -0.09862900    1.42712000
 C                  1.88021800    0.59218800    3.30140500
 H                  1.23577500    2.47425000    2.51294200
 C                  1.17424000   -1.38569100    2.08592500
 H                  0.00427500   -1.04304800    0.34053100
 C                  1.19293700    6.11392000    0.66811000
 H                 -0.60803100    6.44712200    1.82648500
 H                  2.87248400    5.49475000   -0.51046000
 C                 -4.85787600    1.38569100    0.26008800
 H                 -4.94319300    3.22343700   -0.83984000
 H                 -4.45835500   -0.42108500    1.39514000
 C                  1.87445100   -0.80288100    3.14665000
 H                  2.43030500    1.01819900    4.13422800
 H                  1.14425300   -2.45647900    1.92296200
 C                 -1.41086900   -0.44352400   -3.56913800
 H                 -2.42187000    1.15294400   -2.56492300
 H                 -1.79779600    1.58577300   -4.14740900
 O                  1.12905100   -2.18742700   -1.65825200
 C                  1.12884700   -3.08901400   -0.77799800
 C                  2.44287600   -3.78224400   -0.49216300
 O                  0.14706200   -3.42824400   -0.06606700
 C                  3.58066400   -3.49207500   -1.24598000
 C                  2.53676800   -4.69903600    0.55680700
 C                  4.80280100   -4.08030500   -0.93614900
 H                  3.48213200   -2.80054500   -2.07587600
 C                  3.75715500   -5.29066700    0.86935500
 H                  1.63111300   -4.93617100    1.10772900
 C                  4.89505800   -4.97499700    0.12819100
 H                  5.68469500   -3.84611500   -1.52754700
 H                  3.82218100   -6.00508000    1.68653500
 H                  5.84916500   -5.43488700    0.37256900
 O                  2.57521000   -1.49614600    4.06040400
 O                  1.74751600    7.33542500    0.78079300
 O                 -6.18785000    1.27342000    0.14917000
 C                  2.64182700   -2.90305300    3.90920600
 H                  3.09267100   -3.18245100    2.94996700
 H                  3.26827100   -3.25878100    4.72793900
 H                  1.64705300   -3.35835700    3.98634500
 C                  1.05448200    8.31550900    1.52457100
 H                  1.67311600    9.21260300    1.48564800
 H                  0.07310900    8.53134500    1.08434800
 H                  0.92599000    8.00778100    2.56972300
 C                 -6.77097900    0.03225200    0.51520300
 H                 -6.69724000   -0.13953400    1.59599700
 H                 -7.82138000    0.10626500    0.23120700
 H                 -6.28888600   -0.78899200   -0.02437700
 H                 -2.28858300   -0.68955800   -4.17836200
 C                 -0.14664800   -0.76227100   -4.35684700
 H                 -0.16494400   -1.79936800   -4.70406100
 H                 -0.06561700   -0.10436700   -5.22925300
 H                  0.75226300   -0.64581500   -3.74234400
 C                  5.11463900    0.56177800   -2.45252000
 C                  5.85657200    1.19608600   -1.27702800
 C                  5.86508900    0.25335300   -0.07700000
 C                  3.44604300   -0.22727000   -0.64823000
 C                  3.75928100    0.04879600   -2.05253700
 H                  5.00952300    1.27237800   -3.28246400
 H                  6.88051000    1.44182600   -1.58057900
 H                  6.49536000    0.65360900    0.72537900
 H                  6.31442900   -0.70222700   -0.38250900
 C                  4.45377200   -0.00732900    0.45084800
 H                  4.44867700   -0.88831500    1.10248300
 H                  5.36726900    2.13942100   -1.00339800
 H                  5.69058600   -0.29102300   -2.83871500
 H                  3.19528800   -0.50267800   -2.80545600
 H                  2.65429900   -0.94670900   -0.46813300
 H                  4.10457200    0.83398700    1.06318300
 O                  2.95089100    0.96811500   -1.30087300
108
TS1_2a_PA/CHO_E(PBE1)/TZVP/PCM=-3099.14111763
 C                 -1.39779500    1.85749700    3.00001400
 C                 -2.16160800    0.60176700    2.60298700
 H                 -2.15681900   -0.13308100    3.41552800
 H                 -3.21552500    0.86914700    2.44974000
 N                 -1.60557500   -0.08589100    1.43309200
 H                 -1.30229800   -1.08874000    1.65332000
 N                  0.97898600    1.44283700    2.33767400
 H                  1.32339000    0.49063500    2.20476100
 N                  2.50166500    1.91758200    0.74638900
 H                  2.80467800    0.96056100    0.97536000
 C                  3.03567700    2.42733400   -0.43994300
 C                  4.22568100    1.83946900   -0.89321500
 C                  2.41283300    3.39235100   -1.24067600
 C                  4.77187700    2.19663500   -2.11926800
 H                  4.71882400    1.09222200   -0.27865300
 C                  2.97245100    3.74292900   -2.46387900
 H                  1.50608400    3.86826500   -0.89038100
 C                  4.14835500    3.15165200   -2.91892000
 H                  5.69680900    1.72482900   -2.44148900
 H                  2.47305700    4.49224800   -3.07283200
 H                  4.57625200    3.43766000   -3.87541800
 S                  1.03814200    4.01913300    1.64756400
 C                  1.51846700    2.40709900    1.56510300
 P                 -2.23405500    0.11522000   -0.06694700
 C                 -3.67427500   -0.91219200   -0.39238000
 C                 -2.70115200    1.83584400   -0.24930300
 C                 -0.96271700   -0.33355600   -1.23983300
 C                 -4.64183900   -0.55778200   -1.33555100
 C                 -3.76487600   -2.15556700    0.25809700
 C                 -3.95585600    2.29543100    0.18444800
 C                 -1.73176000    2.76730300   -0.62855200
 C                 -1.24255700   -1.07329300   -2.39841000
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 C                 -5.69721700   -1.41401700   -1.63030900
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 C                 -4.81144300   -3.00981200   -0.03421800
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 C                 -4.22243600    3.64972900    0.24048600
 H                 -4.72182500    1.58697500    0.48744200
 C                 -1.98746800    4.12886400   -0.56488700
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 C                 -0.22584500   -1.39692400   -3.27736100
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 H                 -6.43865700   -1.11407700   -2.36195600
 H                 -4.90063000   -3.97408000    0.45586600
 C                 -3.23272200    4.57767900   -0.11631300
 H                 -5.18305100    4.02286600    0.58049800
 H                 -1.19834300    4.82304000   -0.82617700
 C                  1.09221100   -0.99136100   -3.01549100
 H                 -0.41947400   -1.97772000   -4.17334100
 H                  2.38569800    0.07123500   -1.63538400
 C                  0.06369300    1.68207400    3.44012500
 H                 -1.41944800    2.58901600    2.18630400
 H                 -1.93735000    2.31414600    3.84182500
 O                  2.48795000   -2.85210800    0.68436700
 C                  3.10138600   -1.78523700    0.95921300
 C                  4.55104300   -1.73987300    0.55098400
 O                  2.62120000   -0.76316100    1.51638900
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 H                  4.34099200   -3.33206200   -0.85879400
 C                  6.75236900   -0.75843400    0.73712500
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 C                  7.21603600   -1.60429700   -0.26881800
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 H                  7.42742600   -0.04642200    1.20443900
 H                  8.25267500   -1.54869000   -0.59057200
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 O                 -6.76127300   -3.55150300   -1.18354900
 O                 -3.57153600    5.87287400    0.01006100
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 H                  3.92956400   -1.36119600   -4.52521400
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 C                 -7.76177000   -3.24521100   -2.13026100
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 H                 -8.32383600   -2.34746200   -1.84348900
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 C                 -2.56794900    6.84189400   -0.22568600
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 C                  0.25161900    0.57761900    4.47132700
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 H                 -0.42138300    0.73210500    5.32111000
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 C                  0.19297800   -3.02143500    2.34294100
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 H                  0.03527200   -5.86283000   -0.40607500
 H                  1.48003700   -5.31169000    0.44885200
 C                  0.16165700   -3.72505800   -0.13057800
 H                  0.78547100   -3.48861100   -0.99737600
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 H                  0.56076400   -1.67958400    0.68982100
 H                 -0.88085800   -3.59259300   -0.44177600
 O                 -1.09473800   -2.60636400    1.96359500
108
INT3_2a_PA/CHO_E(PBE1)/TZVP/PCM=-3099.18988956
 C                 -1.68443800    1.75872200    3.00861400
 C                 -2.22589400    0.41714700    2.52434400
 H                 -2.21289900   -0.30443300    3.35326300
 H                 -3.29457300    0.55498000    2.29008200
 N                 -1.45782100   -0.16161700    1.41715500
 H                 -1.01448300   -1.70339500    2.10861000
 N                  0.75391000    1.60203900    2.52337300
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 N                  2.30714200    2.16460500    0.99687100
 H                  2.67126400    1.24598800    1.24263300
 C                  2.83736800    2.68857400   -0.18186800
 C                  4.06015400    2.15315500   -0.61273400
 C                  2.18420300    3.62156600   -0.99599200
 C                  4.60830900    2.52491800   -1.83352700
 H                  4.57548700    1.43169900    0.01535100
 C                  2.74595100    3.98759000   -2.21330800
 H                  1.25060500    4.05587300   -0.66147100
 C                  3.95321400    3.44540800   -2.64825200
 H                  5.55727400    2.09288900   -2.14148300
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 H                  4.38142800    3.74417900   -3.60060900
 S                  0.76579500    4.19978200    1.90501000
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 C                 -2.69951500    1.67535300   -0.37833500
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 C                 -3.57017200   -2.28055200    0.34485200
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 C                  0.02176000   -1.36205900   -3.30019900
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 H                 -1.45812700    4.77002700   -1.04145200
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 H                 -1.73230100    2.50048900    2.20381900
 H                 -2.34112500    2.12161200    3.81263300
 O                  2.29213600   -2.68556300    0.65763400
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 O                 -6.39246500   -3.94088400   -1.16970600
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 H                 -0.87343700   -3.35083600   -0.05469200
 O                 -0.83584200   -2.57754400    2.55874500
 C                 -0.02267100    0.65723000    4.60248200
 H                  0.97565200    0.74896600    5.04176200
 H                 -0.76234800    0.74044900    5.40560300
 H                 -0.11806700   -0.34552900    4.16890700
91
INT1_3a_E(PBE1)/TZVP/PCM=-2789.55239447
 C    -0.725302    -2.801977     3.119913
 C     1.797400    -2.255284     2.776048
 C     1.656877    -0.734876     2.784919
 H    -0.522566    -2.401999     4.121002
 H    -1.277189    -3.738383     3.240795
 H     0.969167    -0.426706     3.578988
 H     2.635771    -0.301307     3.036354
 N     1.120768    -0.093771     1.588647
 H     0.238787     0.432117     1.781158
 N    -1.599607    -1.861697     2.458423
 H    -1.517265    -0.859907     2.696423
 N    -3.186470    -1.150435     1.030313
 H    -3.257514    -0.360114     1.695334
 C    -3.902415    -0.934439    -0.147215
 C    -4.832171     0.119839    -0.122381
 C    -3.685329    -1.614502    -1.352864
 C    -5.524170     0.477233    -1.271745
 H    -4.975460     0.668273     0.803753
 C    -4.385009    -1.241513    -2.495471
 H    -2.984408    -2.438794    -1.378329
 C    -5.307310    -0.199044    -2.471623
 H    -6.243159     1.291621    -1.224718
 H    -4.201909    -1.781587    -3.421043
 H    -5.856225     0.074530    -3.368472
 S    -2.418167    -3.745064     0.752765
 C    -2.395560    -2.195735     1.425410
 C    -0.115924     4.601804     0.958585
 C    -0.413279     3.397154     1.586943
 C    -1.737526     2.985955     1.735645
 C    -2.765082     3.809114     1.272340
 C    -2.471564     5.018345     0.651708
 C    -1.144813     5.412406     0.484939
 H     0.919649     4.907009     0.831547
 H    -3.787764     3.468612     1.403167
 H    -3.275897     5.655224     0.291708
 H    -0.914339     6.350860    -0.012506
 O    -1.096183     0.882722     2.639668
 C    -2.072180     1.629943     2.302341
 O    -3.272388     1.295500     2.359100
 P     1.666491    -0.111998     0.049163
 C     3.314905     0.591141    -0.041566
 C     1.731481    -1.752359    -0.678421
 C     0.522137     0.930116    -0.838674
 C     3.702607     1.513840     0.942460
 C     4.179325     0.329972    -1.107580
 C     2.843021    -2.592572    -0.498031
 C     0.568650    -2.286101    -1.243404
 C    -0.855149     0.733860    -0.686610
 C     0.982638     1.978044    -1.648806
 C     4.929562     2.143320     0.867688
 H     3.025575     1.734158     1.763237
 C     5.414029     0.962573    -1.194800
 H     3.888090    -0.373914    -1.882474
 C     2.777816    -3.927101    -0.848196
 H     3.758808    -2.202321    -0.062178
 C     0.490152    -3.626564    -1.587467
 H    -0.306469    -1.663010    -1.396273
 C    -1.763568     1.560597    -1.327450
 H    -1.238329    -0.048370    -0.038574
 C     0.081344     2.811071    -2.282538
 H     2.047987     2.152443    -1.765762
 C     5.795489     1.871427    -0.201192
 H     5.247854     2.855200     1.622285
 H     6.066760     0.742971    -2.031753
 C     1.589381    -4.461472    -1.368511
 H     3.623061    -4.591643    -0.701032
 H    -0.443513    -4.012874    -1.976392
 C    -1.297288     2.613558    -2.120639
 H    -2.822138     1.385755    -1.178310
 H     0.416362     3.638823    -2.898865
 O     6.966158     2.533745    -0.184162
 O     1.600045    -5.780687    -1.621699
 O    -2.095192     3.480067    -2.764639
 C     7.875782     2.310097    -1.241343
 C     0.376120    -6.387704    -1.995583
 C    -3.493404     3.335770    -2.586754
 H     8.740232     2.939702    -1.028972
 H     7.443950     2.599340    -2.207350
 H     8.191693     1.260355    -1.281276
 H     0.582324    -7.456570    -2.058058
 H     0.035051    -6.026687    -2.973548
 H    -0.400491    -6.202987    -1.244259
 H    -3.949454     4.133118    -3.174984
 H    -3.765604     3.451294    -1.531765
 H    -3.843811     2.361262    -2.945983
 C     0.582191    -3.082138     2.363462
 H     0.845331    -4.138248     2.498597
 H     0.379137    -2.967185     1.296053
 H     2.640930    -2.542621     2.135860
 H     2.098116    -2.530438     3.797543
 H     0.376616     2.751766     1.958351
101
INT2_3a_PA/PO_E(PBE1)/TZVP/PCM=-2982.51809847
 C    -1.869442     1.237678    -3.551931
 C     0.558757     2.144759    -3.248518
 C     1.155300     0.839776    -2.726976
 H    -1.423202     0.678734    -4.383825
 H    -2.811256     1.667417    -3.904016
 H     0.796405    -0.000426    -3.327667
 H     2.245991     0.881400    -2.865607
 N     0.837276     0.440395    -1.357935
 H     0.539610    -0.545539    -1.317535
 N    -2.185195     0.277900    -2.520088
 H    -1.578530    -0.555674    -2.444613
 N    -3.302795    -0.627584    -0.786679
 H    -2.752365    -1.472939    -1.026161
 C    -4.075850    -0.812879     0.361102
 C    -4.353618    -2.145776     0.708497
 C    -4.499720     0.210666     1.217309
 C    -5.047365    -2.442409     1.874206
 H    -4.000064    -2.940080     0.057819
 C    -5.196106    -0.101989     2.379797
 H    -4.296806     1.240501     0.954923
 C    -5.480107    -1.422089     2.720122
 H    -5.258736    -3.481162     2.116221
 H    -5.521917     0.706737     3.029242
 H    -6.036809    -1.652104     3.624557
 S    -4.104760     1.856266    -1.545473
 C    -3.158535     0.454626    -1.608925
 C     2.009723    -5.196939    -2.886460
 C     1.221653    -4.062679    -2.721755
 C     0.120960    -4.088607    -1.864441
 C    -0.183825    -5.261512    -1.173030
 C     0.609582    -6.394068    -1.326350
 C     1.707001    -6.363969    -2.185199
 H     2.862987    -5.173684    -3.559832
 H    -1.051551    -5.258680    -0.520174
 H     0.370317    -7.304079    -0.782053
 H     2.324027    -7.250139    -2.310962
 O    -0.351732    -1.807725    -2.281005
 C    -0.728780    -2.858470    -1.677283
 O    -1.737020    -2.948980    -0.940133
 P     1.162708     1.221636     0.038016
 C     2.923245     1.478928     0.284604
 C     0.342549     2.815776     0.112806
 C     0.516526     0.202497     1.355984
 C     3.807090     0.542186    -0.274570
 C     3.433092     2.506386     1.082272
 C     0.929423     3.997598    -0.366208
 C    -1.010552     2.827651     0.467826
 C    -0.595969    -0.612310     1.143405
 C     1.073176     0.288724     2.640487
 C     5.165900     0.646985    -0.050280
 H     3.409236    -0.282931    -0.857024
 C     4.799476     2.616013     1.315969
 H     2.760683     3.232601     1.530789
 C     0.176256     5.148675    -0.497609
 H     1.975107     4.009529    -0.660936
 C    -1.776012     3.974562     0.330622
 H    -1.494297     1.921075     0.819690
 C    -1.164354    -1.325065     2.190773
 H    -1.034640    -0.712120     0.158157
 C     0.511428    -0.415226     3.688561
 H     1.952667     0.901604     2.817500
 C     5.673000     1.684569     0.744410
 H     5.864204    -0.068041    -0.473339
 H     5.169746     3.423278     1.937440
 C    -1.188845     5.138604    -0.173451
 H     0.609870     6.066316    -0.881895
 H    -2.832620     3.926003     0.561178
 C    -0.620164    -1.217989     3.473360
 H    -2.027612    -1.946084     1.983823
 H     0.925220    -0.361503     4.690445
 O     7.010124     1.698956     0.902087
 O    -1.852696     6.286865    -0.389671
 O    -1.103764    -1.850527     4.556594
 C     7.575346     2.717025     1.700280
 C    -3.260396     6.269340    -0.232337
 C    -2.274275    -2.631191     4.389141
 H     8.650912     2.537694     1.695764
 H     7.203456     2.669756     2.731337
 H     7.371164     3.711387     1.284075
 H    -3.606121     7.254454    -0.547092
 H    -3.541901     6.103707     0.814746
 H    -3.717479     5.496524    -0.861264
 H    -2.511220    -3.024155     5.378653
 H    -2.099783    -3.464435     3.697457
 H    -3.108912    -2.026048     4.017720
 C    -0.944628     2.372678    -3.093691
 H    -1.194172     3.275162    -3.666020
 H    -1.197066     2.604133    -2.056954
 H     1.081495     2.999605    -2.801859
 H     0.820607     2.169897    -4.316463
 H     1.441193    -3.137210    -3.243690
 O     2.114435    -2.184263    -0.071865
 C     2.855643    -3.348600     0.298243
 C     1.664927    -2.947507     1.045170
 H     2.745424    -4.168932    -0.411547
 H     1.776660    -2.453521     2.010155
 H     0.724850    -3.472001     0.887776
 C     4.238747    -3.102904     0.825429
 H     4.612093    -3.984573     1.358376
 H     4.934761    -2.887852     0.006217
 H     4.242615    -2.249129     1.510500
101
TS1_3a_PA/PO_E(PBE1)/TZVP/PCM=-2982.47969705
 C    -0.342124     1.737978    -3.131313
 C     2.251074     1.752353    -2.982493
 C     2.441878     0.245288    -2.771335
 H    -0.107224     0.825367    -3.688991
 H    -0.765041     2.457973    -3.841968
 H     1.956469    -0.311158    -3.579822
 H     3.511323    -0.002823    -2.842539
 N     1.830990    -0.285866    -1.551331
 H     1.377988    -1.246251    -1.728296
 N    -1.363433     1.353223    -2.178390
 H    -1.646088     0.372915    -2.138013
 N    -3.044216     1.604745    -0.697307
 H    -3.231608     0.634301    -0.985357
 C    -3.765435     2.041929     0.418451
 C    -4.952433     1.356097     0.710871
 C    -3.320490     3.031508     1.304560
 C    -5.681118     1.653744     1.855134
 H    -5.301835     0.582742     0.034477
 C    -4.064354     3.325532     2.442448
 H    -2.404730     3.566994     1.090268
 C    -5.245181     2.644733     2.731034
 H    -6.597883     1.104357     2.052910
 H    -3.706479     4.099950     3.116170
 H    -5.817006     2.885398     3.622775
 S    -1.740716     3.875988    -1.411508
 C    -2.062225     2.226137    -1.418805
 P     2.480445    -0.185284    -0.050353
 C     3.763332    -1.405574     0.272794
 C     3.205740     1.437475     0.194144
 C     1.125509    -0.464024     1.079219
 C     4.762367    -1.192529     1.226004
 C     3.705426    -2.636227    -0.404672
 C     4.506031     1.713508    -0.259673
 C     2.429613     2.480523     0.703974
 C     1.263928    -1.272350     2.217394
 C    -0.118261     0.114845     0.797719
 C     5.704490    -2.176360     1.503233
 H     4.813346    -0.246693     1.758953
 C     4.642130    -3.615682    -0.133326
 H     2.915746    -2.831477    -1.129556
 C     5.005124     3.000521    -0.212446
 H     5.125579     0.914649    -0.658020
 C     2.919602     3.779133     0.747791
 H     1.422700     2.287011     1.062472
 C     0.182542    -1.493853     3.049204
 H     2.216267    -1.746449     2.436711
 C    -1.205504    -0.101523     1.629869
 H    -0.253904     0.704194    -0.104344
 C     5.647496    -3.394800     0.817732
 H     6.471878    -1.985034     2.244526
 H     4.617067    -4.571967    -0.645831
 C     4.210483     4.046276     0.281152
 H     6.005980     3.232313    -0.561930
 H     2.286535     4.569025     1.134113
 C    -1.062410    -0.912760     2.760984
 H     0.266355    -2.129634     3.924583
 H    -2.156530     0.350786     1.383283
 C     0.926839     2.321967    -2.487314
 H     0.933794     3.406662    -2.620245
 H     0.858906     2.168048    -1.408325
 H     3.054884     2.300154    -2.477568
 H     2.381025     1.951695    -4.055447
 O     0.967097    -2.704770    -2.020138
 C    -0.339041    -2.838913    -2.529911
 C    -0.580072    -2.841158    -1.098782
 H    -0.711839    -1.947069    -3.050449
 H    -0.408602    -3.755212    -0.549161
 H    -0.587989    -1.903362    -0.568240
 O    -2.535339    -3.042357    -0.684639
 C    -3.238083    -2.052997    -1.028272
 C    -4.696344    -2.124296    -0.657789
 O    -2.845985    -1.022286    -1.634620
 C    -5.111130    -2.900290     0.425505
 C    -5.639488    -1.395932    -1.384692
 C    -6.450405    -2.916721     0.801780
 H    -4.366354    -3.481787     0.960648
 C    -6.983386    -1.433580    -1.026195
 H    -5.299178    -0.799227    -2.226276
 C    -7.388242    -2.184070     0.076308
 H    -6.766567    -3.507199     1.657849
 H    -7.714561    -0.871032    -1.600659
 H    -8.435859    -2.203901     0.365170
 C    -0.596318    -4.098829    -3.314928
 H    -0.214475    -4.967063    -2.768009
 H    -1.670720    -4.230826    -3.480359
 H    -0.092032    -4.055306    -4.286369
 O    -2.058918    -1.189902     3.613367
 O     6.510434    -4.412252     1.003738
 O     4.778425     5.264901     0.269257
 C    -3.341251    -0.648072     3.327257
 H    -3.727677    -1.025479     2.373809
 H    -3.988452    -0.981560     4.138856
 H    -3.318998     0.446944     3.302138
 C     7.538207    -4.247064     1.956587
 H     8.108520    -5.176474     1.945348
 H     8.199312    -3.412290     1.691984
 H     7.129951    -4.083917     2.961871
 C     4.005592     6.362553     0.713659
 H     3.730099     6.254440     1.769814
 H     4.640241     7.240979     0.593773
 H     3.098692     6.481388     0.108974
101
INT3_3a_PA/PO_E(PBE1)/TZVP/PCM=-2982.53110461
 C    -1.036363     0.033195    -3.358145
 C     1.572428    -0.326379    -3.407009
 C     1.448101    -1.421909    -2.342697
 H    -1.145380    -1.004585    -3.696850
 H    -1.789058     0.634975    -3.872267
 H     0.693449    -2.141028    -2.688035
 H     2.393971    -1.989732    -2.337479
 N     1.054193    -1.032347    -0.995174
 H     0.739797    -2.733829    -0.427029
 N    -1.347595     0.073621    -1.941766
 H    -0.650891    -0.431326    -1.365500
 N    -1.935353     0.993831     0.018939
 H    -1.949689     0.023327     0.325045
 C    -2.227714     1.912680     1.035696
 C    -2.907898     1.431468     2.160417
 C    -1.789929     3.239656     1.016089
 C    -3.137543     2.261942     3.250440
 H    -3.237129     0.396036     2.170599
 C    -2.031510     4.061523     2.109793
 H    -1.268186     3.620026     0.147790
 C    -2.700552     3.582715     3.233819
 H    -3.663239     1.871898     4.117879
 H    -1.683180     5.090772     2.083187
 H    -2.880533     4.232636     4.085291
 S    -2.396213     2.546198    -2.144423
 C    -1.876227     1.166691    -1.339479
 P     2.020584    -0.197224    -0.022780
 C     3.617353    -0.996797     0.277286
 C     2.412988     1.501667    -0.523563
 C     1.143322    -0.041077     1.539059
 C     3.908519    -1.597747     1.509853
 C     4.543330    -1.125174    -0.763581
 C     3.703209     2.048127    -0.562415
 C     1.333294     2.319390    -0.867106
 C     1.248167     1.122640     2.315696
 C     0.308627    -1.072791     1.975061
 C     5.089773    -2.292498     1.696296
 H     3.199323    -1.516002     2.328436
 C     5.734221    -1.822484    -0.588190
 H     4.347689    -0.663783    -1.728587
 C     3.899748     3.359245    -0.963044
 H     4.559244     1.447020    -0.271898
 C     1.514598     3.633829    -1.272707
 H     0.324167     1.929008    -0.811519
 C     0.531804     1.252252     3.490383
 H     1.876085     1.943313     1.982858
 C    -0.420358    -0.946599     3.151239
 H     0.213230    -1.983050     1.391637
 C     6.010863    -2.411251     0.648973
 H     5.326926    -2.757555     2.647848
 H     6.431446    -1.900880    -1.414654
 C     2.809499     4.158485    -1.330213
 H     4.893921     3.793368    -1.001172
 H     0.643853     4.218016    -1.549871
 C    -0.315480     0.221392     3.911132
 H     0.576811     2.160125     4.082253
 H    -1.083830    -1.751091     3.445802
 O     7.133188    -3.107259     0.930353
 O     3.104990     5.416422    -1.717113
 O    -0.993695     0.448303     5.055179
 C     8.085734    -3.267427    -0.096615
 C     2.034187     6.251954    -2.103795
 C    -1.943177    -0.512952     5.456127
 H     8.895872    -3.856768     0.334784
 H     8.481156    -2.300278    -0.432890
 H     7.663886    -3.804991    -0.955355
 H     2.484452     7.205482    -2.382551
 H     1.330446     6.409753    -1.277052
 H     1.493527     5.838158    -2.963800
 H    -2.408744    -0.116476     6.359627
 H    -1.470309    -1.476268     5.686634
 H    -2.709679    -0.661596     4.685007
 C     0.356826     0.585485    -3.675267
 H     0.375947     0.867155    -4.735578
 H     0.455938     1.525085    -3.123912
 H     2.433803     0.313979    -3.173372
 H     1.835228    -0.851802    -4.335961
 O     0.369478    -3.640838    -0.280713
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 O    -3.248577    -3.612280    -0.195809
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 C    -4.771243    -1.868127    -0.617107
 O    -2.858470    -1.635633     0.792262
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 C    -6.193557    -0.019726    -1.230523
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 C    -7.002926    -0.890735    -1.956308
 H    -7.328937    -2.925871    -2.584061
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 H    -7.871924    -0.508660    -2.485173
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 H    -2.018434    -4.574547    -2.455123
 H    -0.326391    -4.193912    -2.849025
108
INT2_3a_PA/CHO_E(PBE1)/TZVP/PCM=-3099.16564098
 C                  2.03419100    0.35435200   -3.59483900
 C                  0.97461100   -1.98587500   -3.15992300
 C                 -0.31424600   -1.41052400   -2.59762000
 H                  1.12854600    0.47686000   -4.20000400
 H                  2.88814000    0.65375300   -4.20878400
 H                 -0.58909500   -0.51130600   -3.15859100
 H                 -1.11791100   -2.14542500   -2.75685000
 N                 -0.30322400   -0.97491000   -1.20172100
 H                 -1.16611900   -0.46225200   -1.00083900
 N                  1.92615500    1.27886000   -2.49006800
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 N                  2.66471700    2.39895200   -0.66997200
 H                  1.65960100    2.63586500   -0.57212300
 C                  3.41867300    2.72334700    0.46040400
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 C                  4.80726900    2.91194100    0.47515100
 C                  3.36350500    3.17120400    2.84626000
 H                  1.62222000    2.78771800    1.63926900
 C                  5.45564800    3.18904700    1.67580100
 H                  5.36112400    2.83580200   -0.45046000
 C                  4.74946100    3.30985400    2.86925100
 H                  2.78705600    3.28101900    3.76147700
 H                  6.53413500    3.32829200    1.66763000
 H                  5.26791300    3.52574600    3.79919600
 S                  4.55768000    1.12496500   -2.15867800
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 C                  1.93212500   -1.90701400    0.29975400
 C                 -0.54211900   -0.78331700    1.44457400
 C                  0.05718000   -4.50598500    0.93143900
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 C                  2.60835500   -0.79747300    0.82621700
 C                 -1.26261600   -1.33635800    2.51208200
 C                 -0.43448300    0.60512500    1.33535000
 C                 -0.57472200   -5.73896300    1.04864000
 H                  1.04281800   -4.37261900    1.36746700
 C                 -2.48896000   -4.84531500   -0.14195200
 H                 -2.37135700   -2.78701400   -0.72231100
 C                  4.06124900   -2.89811400   -0.26969200
 H                  2.18405300   -3.83031400   -0.66857900
 C                  3.98801700   -0.71729800    0.78907400
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 C                 -1.87358500   -0.50997100    3.43752100
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 C                 -1.04342400    1.43947300    2.26219700
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 H                 -0.06987700   -6.54761800    1.56438900
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 H                  4.65478600   -3.69701400   -0.70182200
 H                  4.47163100    0.17621000    1.16463300
 C                 -1.78057900    0.88411000    3.31119200
 H                 -2.45161900   -0.91740400    4.26066800
 H                 -0.95403100    2.50869900    2.11329800
 C                  2.22113900   -1.10225000   -3.13569500
 H                  2.98083500   -1.58326000   -3.76268000
 H                  2.65233900   -1.07524800   -2.13297400
 H                  1.20132900   -2.94001800   -2.66334800
 H                  0.73774900   -2.25202500   -4.19965900
 O                 -0.78680300    2.07317000   -2.03237800
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 C                 -2.15754900    3.70571000   -0.99240300
 O                  0.01797400    3.17148900   -0.24462300
 C                 -3.10727900    3.67294000   -2.01393500
 C                 -2.43868100    4.42073300    0.17337600
 C                 -4.33552900    4.30728500   -1.85767200
 H                 -2.86090300    3.14167100   -2.92790100
 C                 -3.67092100    5.04537500    0.33999600
 H                 -1.66567000    4.48140600    0.93347100
 C                 -4.62661100    4.98118400   -0.67279400
 H                 -5.06770800    4.28029300   -2.66101800
 H                 -3.88443900    5.59477800    1.25387500
 H                 -5.58909500    5.47007000   -0.54592400
 O                 -2.44501300    1.60515900    4.23375900
 O                 -2.54708200   -7.06534100    0.55078000
 O                  6.05768400   -1.76322400    0.10273800
 C                 -2.46010000    3.01077000    4.07721100
 H                 -2.89563000    3.29823900    3.11183500
 H                 -3.08058500    3.39392300    4.88805600
 H                 -1.45148900    3.43375200    4.15992300
 C                 -1.95214900   -8.17865900    1.18394900
 H                 -2.67380500   -8.99155300    1.09815700
 H                 -1.01768400   -8.46788200    0.68747900
 H                 -1.75562600   -7.97801000    2.24444300
 C                  6.74839500   -0.56981300    0.44739700
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 H                  7.79119700   -0.74990700    0.18432000
 H                  6.35443800    0.27858000   -0.12214400
 C                 -4.93656000    0.14546300   -2.33483600
 C                 -5.97665200   -0.34134500   -1.32735100
 C                 -6.07096400    0.62543900   -0.15056500
 C                 -3.54511500    0.72268700   -0.24425900
 C                 -3.62068400    0.46465800   -1.68344000
 H                 -4.78320400   -0.59289400   -3.13263900
 H                 -6.94932300   -0.44063300   -1.82252800
 H                 -6.89917500    0.35054700    0.51274000
 H                 -6.29398900    1.62973400   -0.53715500
 C                 -4.76480000    0.68020300    0.64217400
 H                 -4.75286800    1.56584400    1.28832400
 H                 -5.69614500   -1.33899400   -0.96581200
 H                 -5.29142000    1.06591000   -2.81930200
 H                 -2.84531400    0.91449600   -2.30297400
 H                 -2.71902900    1.33171300    0.10878500
 H                 -4.67084500   -0.19225500    1.30202100
 O                 -3.10809700   -0.54047200   -0.78640000
108
TS1_3a_PA/CHO_E(PBE1)/TZVP/PCM=-3099,131445060
 C                 -0.34777800    1.96930800   -3.16250300
 C                  2.24533700    1.93403400   -3.02902300
 C                  2.40259300    0.43095300   -2.77185300
 H                 -0.12863900    1.05829400   -3.72906400
 H                 -0.78450100    2.69320900   -3.86044000
 H                  1.88850700   -0.14000100   -3.55182900
 H                  3.46393800    0.15338100   -2.85268500
 N                  1.80089700   -0.04494500   -1.52436200
 H                  1.32012300   -0.99193300   -1.66639900
 N                 -1.35059300    1.58642100   -2.18957300
 H                 -1.62929300    0.60595100   -2.13866800
 N                 -3.02265000    1.84976700   -0.70047900
 H                 -3.20782800    0.87641600   -0.97903000
 C                 -3.75138000    2.30080700    0.40489300
 C                 -4.93597200    1.61323600    0.70392600
 C                 -3.31634600    3.30871800    1.27535900
 C                 -5.67168300    1.92757300    1.83925000
 H                 -5.27965600    0.82781500    0.03860500
 C                 -4.06780600    3.61947600    2.40388800
 H                 -2.40245800    3.84527100    1.05588300
 C                 -5.24615500    2.93715300    2.69893600
 H                 -6.58651500    1.37686500    2.04201400
 H                 -3.71776900    4.40831000    3.06487400
 H                 -5.82407900    3.19088800    3.58311300
 S                 -1.72132400    4.11480500   -1.44178500
 C                 -2.04528500    2.46529900   -1.43292500
 P                  2.48979100    0.07934600   -0.04210800
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 C                  3.25270800    1.69350400    0.13503000
 C                  1.15617200   -0.13558000    1.12677000
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 C                  3.64860500   -2.41263600   -0.33094300
 C                  4.55269200    1.92865300   -0.34140900
 C                  2.50153800    2.76743900    0.61730900
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 C                  5.68993700   -1.93654700    1.52780100
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 C                  4.55976900   -3.40834000   -0.03238900
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 C                  5.07661200    3.20670400   -0.34142400
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 H                  1.49490900    2.60455700    0.99160300
 C                  0.24733600   -1.06941500    3.16002400
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 H                  6.07775400    3.40781700   -0.70865800
 H                  2.40299600    4.87132700    0.98038300
 C                 -1.00432100   -0.50839300    2.86107500
 H                  0.34618500   -1.66335500    4.06281200
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 C                  0.93694700    2.54853600   -2.54503100
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 H                  0.87158200    2.43380800   -1.46104500
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 H                  2.37127400    2.09508600   -4.10891700
 O                 -2.58327300   -2.73226700   -0.47537100
 C                 -3.25321500   -1.77123600   -0.94030400
 C                 -4.73219100   -1.79962800   -0.65484800
 O                 -2.81304700   -0.79293900   -1.59960200
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 C                 -6.97827500   -1.08635400   -1.19178000
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 O                  6.42054600   -4.21481200    1.11039100
 O                  4.89905200    5.48932900    0.06931300
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 H                 -3.92458400   -0.57022300    4.25133400
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 C                  7.46791300   -4.04213300    2.04024000
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 H                  4.80349400    7.47697600    0.33233400
 H                  3.24220000    6.73380200   -0.11288300
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 H                 -0.64715600   -1.53554100   -0.55314200
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 O                  0.94986300   -2.49042800   -1.88523200
108
INT3_3a_PA/CHO_E(PBE1)/TZVP/PCM=-3099.18074639
 C                 -0.27033400    2.13461900   -3.30701200
 C                  2.28830300    1.89207900   -3.05782400
 C                  2.27014700    0.37596700   -2.80483900
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 H                  1.70640400   -0.11303700   -3.61108100
 H                  3.30008000   -0.00517200   -2.91104700
 N                  1.63223900   -0.03969500   -1.56219300
 H                  1.05427400   -1.61052600   -2.05910800
 N                 -1.31729400    1.75589200   -2.37869200
 H                 -1.43578100    0.76663900   -2.18942100
 N                 -2.97766500    2.01373700   -0.87050700
 H                 -3.13619500    1.03242100   -1.09294300
 C                 -3.74746200    2.49286600    0.19274900
 C                 -4.88755200    1.74977300    0.52955600
 C                 -3.39649600    3.59032300    0.98874200
 C                 -5.66387700    2.09525000    1.62818800
 H                 -5.16562600    0.89487400   -0.07979000
 C                 -4.18669200    3.92981100    2.08141400
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 C                 -5.32155800    3.19275800    2.41353900
 H                 -6.54381100    1.50137300    1.86201900
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 H                 -5.93027400    3.47191900    3.26870000
 S                 -1.81087800    4.29371300   -1.76219600
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 H                  0.22801700   -1.42679200    4.11468900
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 O                  6.17872800   -4.32779000    1.07606100
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 H                 -1.35010200   -5.20215200    0.06625500
 C                 -0.10396000   -3.45234600    0.25779500
 H                 -0.45192700   -3.21089000    1.26826900
 H                  1.20451200   -5.04305600   -1.61628900
 H                 -1.70558100   -4.59425000   -2.44962900
 H                 -1.11439200   -2.28607600   -2.84602700
 H                 -0.59231500   -1.50105700   -0.53991500
 H                  0.96131300   -3.19953600    0.22176700
 O                  0.89191700   -2.53350500   -2.40774500
95
INT1_4a_E(PBE1)/TZVP/PCM=-2941.85144799
 N    -0.858744    -0.659582     0.980379
 P    -1.490185    -0.432180    -0.512592
 C    -1.885031     1.285403    -0.829491
 C    -3.090447     1.848754    -0.378289
 C    -3.314318     3.205561    -0.497773
 C    -2.331334     4.035092    -1.054334
 C    -1.140175     3.482366    -1.533502
 C    -0.926719     2.119284    -1.414806
 O    -2.625311     5.346008    -1.090019
 C    -1.605001     6.235139    -1.500433
 C    -1.485978    -0.098326     2.170088
 C    -0.475138     0.430554     3.223320
 N     0.699741     0.970451     2.584443
 C     0.682589     2.149674     1.926713
 N     1.768876     2.279151     1.100707
 C     2.057180     3.272524     0.163093
 C     2.701391     2.868807    -1.014925
 C     3.013327     3.791274    -2.005469
 C     2.697629     5.137387    -1.836356
 C     2.091915     5.544251    -0.649445
 C     1.773895     4.630210     0.350089
 C    -0.275003    -1.012916    -1.685158
 C     1.047100    -0.578850    -1.564449
 C     2.021642    -1.009813    -2.450703
 C     1.678084    -1.899833    -3.473762
 C     0.350364    -2.329270    -3.607801
 C    -0.616259    -1.892590    -2.721172
 O     2.550354    -2.398597    -4.366317
 C     3.915198    -2.050603    -4.220846
 C    -3.005031    -1.377981    -0.713520
 C    -3.968723    -1.054927    -1.671873
 C    -5.099577    -1.846126    -1.838610
 C    -5.274355    -2.977800    -1.033986
 C    -4.310715    -3.307279    -0.070758
 C    -3.188718    -2.516733     0.085159
 O    -6.331793    -3.807967    -1.107129
 C    -7.337229    -3.525299    -2.056951
 H    -0.976811     1.274330     3.708045
 H    -2.086605     0.762453     1.857406
 H    -2.153765    -0.826513     2.648811
 H     1.334406     0.067380    -0.741724
 H     3.046457    -0.690394    -2.304864
 H     4.440532    -2.578259    -5.017869
 H     4.306937    -2.370132    -3.248640
 H     4.063210    -0.970400    -4.343676
 H     0.109940    -3.022801    -4.406962
 H    -1.637182    -2.248627    -2.821437
 H    -3.842354    -0.171674    -2.292257
 H    -5.835192    -1.572827    -2.586349
 H    -4.472265    -4.188045     0.542132
 H    -2.440270    -2.771452     0.830974
 H    -3.852019     1.220597     0.075911
 H    -4.231040     3.660272    -0.137258
 H    -2.010604     7.237989    -1.361081
 H    -1.350536     6.090389    -2.558063
 H    -0.704726     6.108250    -0.889381
 H     0.009592     1.711553    -1.779808
 H     2.954187     1.819038    -1.146073
 H     2.940917     5.861461    -2.608677
 H     1.305954     4.953435     1.270020
 H    -0.358815     4.100752    -1.959411
 H     1.424077     0.300293     2.287129
 H     2.320475     1.422513     1.005844
 H    -8.083826    -4.312063    -1.944488
 H    -6.939250    -3.545844    -3.079162
 H    -7.804673    -2.551142    -1.866837
 H     1.876023     6.597366    -0.485124
 H     3.505099     3.453256    -2.913761
 C    -0.113731    -0.572787     4.296632
 C    -0.428670    -0.275191     5.624010
 C    -0.133626    -1.170624     6.647722
 C     0.486144    -2.381089     6.353403
 C     0.806120    -2.684931     5.032892
 C     0.507225    -1.791543     4.008362
 H    -0.906071     0.674005     5.857049
 H    -0.385397    -0.919613     7.674771
 H     0.721234    -3.082867     7.149340
 H     1.295646    -3.625217     4.792982
 H     0.776980    -2.049081     2.986092
 O     1.404064    -2.192778     0.987936
 C     2.497241    -1.582016     0.854445
 C     3.612451    -2.322766     0.162728
 O     2.735425    -0.396039     1.214130
 C     3.381964    -3.588057    -0.379008
 C     4.866190    -1.727794     0.015091
 C     4.395725    -4.254574    -1.058883
 H     2.395210    -4.023569    -0.258630
 C     5.882479    -2.392606    -0.664445
 H     5.020777    -0.742645     0.444570
 C     5.648806    -3.658215    -1.201568
 H     4.212012    -5.239990    -1.479353
 H     6.859704    -1.928448    -0.771093
 H     6.443038    -4.180489    -1.729327
 H     0.004523    -1.252834     1.053437
 S    -0.545442     3.285168     2.109723
105
INT2_4a_PA/PO_E(PBE1)/TZVP/PCM=-3134.8243805
 N    -0.988954     0.554815     0.899819
 P    -1.408134     1.041928    -0.610539
 C    -0.073450     2.028735    -1.270449
 C    -0.193254     3.412831    -1.480047
 C     0.910262     4.165135    -1.830918
 C     2.166751     3.556194    -1.955214
 C     2.291143     2.175665    -1.762270
 C     1.184069     1.423498    -1.411382
 O     3.190428     4.367900    -2.250105
 C     4.502913     3.830946    -2.157332
 C    -0.454513     1.501990     1.869667
 C     0.579192     0.883176     2.822067
 N     1.690619     0.332990     2.096170
 C     2.708711     1.097324     1.640575
 N     3.542617     0.391339     0.823511
 C     4.744601     0.767614     0.228494
 C     5.075363     0.121532    -0.974887
 C     6.257145     0.426872    -1.637259
 C     7.137066     1.373020    -1.114876
 C     6.823906     1.988139     0.094581
 C     5.644640     1.692865     0.772131
 C    -1.803043    -0.432048    -1.555115
 C    -0.846118    -1.434372    -1.752222
 C    -1.170487    -2.592634    -2.445025
 C    -2.459623    -2.762304    -2.959649
 C    -3.420273    -1.759180    -2.773960
 C    -3.095683    -0.610630    -2.076049
 O    -2.868553    -3.850710    -3.635073
 C    -1.940491    -4.906727    -3.802363
 C    -2.897820     2.053890    -0.577584
 C    -3.359837     2.727658    -1.712318
 C    -4.541475     3.457699    -1.678254
 C    -5.281786     3.518478    -0.491249
 C    -4.830683     2.837170     0.646335
 C    -3.653889     2.112354     0.600605
 O    -6.434806     4.197360    -0.347413
 C    -6.933930     4.908511    -1.460859
 H     0.973890     1.739085     3.385975
 H     0.055576     2.308390     1.330988
 H    -1.259663     1.954615     2.464434
 H     0.164550    -1.343216    -1.363194
 H    -0.410405    -3.356568    -2.557874
 H    -2.473813    -5.686233    -4.347777
 H    -1.597478    -5.294790    -2.836592
 H    -1.069184    -4.583022    -4.384204
 H    -4.416019    -1.909878    -3.178485
 H    -3.856588     0.147828    -1.925796
 H    -2.796074     2.680359    -2.640611
 H    -4.875141     3.971047    -2.572664
 H    -5.423744     2.895665     1.553182
 H    -3.312618     1.578037     1.482469
 H    -1.145835     3.911107    -1.333528
 H     0.838082     5.238650    -1.971130
 H     5.176280     4.670186    -2.334064
 H     4.675017     3.060635    -2.917709
 H     4.683746     3.410755    -1.162926
 H     1.336129     0.366887    -1.202312
 H     4.388481    -0.622515    -1.372509
 H     8.060629     1.614016    -1.633672
 H     5.411558     2.178355     1.710282
 H     3.255098     1.687578    -1.835360
 H     1.689766    -0.666314     1.825214
 H     3.110165    -0.439875     0.383873
 H    -7.858029     5.379132    -1.124083
 H    -7.153690     4.236049    -2.299331
 H    -6.230087     5.683572    -1.788394
 H     7.509800     2.711094     0.529020
 H     6.490795    -0.081883    -2.569158
 C    -0.063626    -0.071892     3.808585
 C    -0.928896     0.480367     4.762787
 C    -1.571308    -0.317254     5.701784
 C    -1.353156    -1.694343     5.708586
 C    -0.489549    -2.249108     4.771316
 C     0.151136    -1.450377     3.823513
 H    -1.083793     1.557603     4.782386
 H    -2.228920     0.137358     6.438166
 H    -1.843793    -2.323284     6.446703
 H    -0.299522    -3.319656     4.772145
 H     0.806456    -1.922176     3.099268
 O     1.794156    -2.362512     1.357979
 C     1.882882    -2.490635     0.117757
 C     1.484601    -3.821964    -0.470958
 O     2.258769    -1.595307    -0.695716
 C     0.684242    -4.695261     0.265933
 C     1.891421    -4.179391    -1.757329
 C     0.282394    -5.909418    -0.282057
 H     0.386441    -4.390260     1.264198
 C     1.509687    -5.403746    -2.299857
 H     2.505733    -3.478477    -2.314739
 C     0.700287    -6.269052    -1.563688
 H    -0.343733    -6.586926     0.293716
 H     1.846231    -5.687630    -3.294112
 H     0.404069    -7.227194    -1.984130
 H    -1.185051    -0.416134     1.167939
 S     2.858489     2.739085     2.007993
 O    -1.543557    -2.248638     1.324337
 C    -2.658116    -2.654251     2.120715
 C    -2.566858    -3.029163     0.708227
 H    -2.391179    -3.402722     2.866613
 H    -3.172699    -2.499252    -0.025428
 H    -2.248885    -4.029473     0.419781
 C    -3.560400    -1.556157     2.597716
 H    -4.492550    -1.970372     2.997230
 H    -3.070854    -0.985813     3.394429
 H    -3.809309    -0.877910     1.774144
105
TS1_4a_PA/PO_E(PBE1)/TZVP/PCM=-3134.7862537
 N    -1.490490    -0.369638     0.992724
 P    -1.961787     0.269789    -0.443718
 C    -1.814299     2.052537    -0.369056
 C    -2.772004     2.822151     0.314328
 C    -2.549688     4.163616     0.551607
 C    -1.352147     4.763590     0.135265
 C    -0.412715     4.019489    -0.583013
 C    -0.650196     2.676432    -0.827366
 O    -1.196658     6.054449     0.470754
 C     0.075321     6.636700     0.253205
 C    -1.612110     0.337938     2.256625
 C    -0.404850     0.076450     3.171860
 N     0.817161     0.367402     2.458990
 C     1.231109     1.618642     2.162557
 N     2.269583     1.613001     1.269223
 C     2.786953     2.685096     0.530981
 C     3.080755     2.452797    -0.818883
 C     3.595519     3.468260    -1.616225
 C     3.824455     4.732802    -1.079551
 C     3.557769     4.955769     0.269703
 C     3.051344     3.943956     1.079838
 C    -0.886037    -0.357670    -1.730902
 C     0.494754    -0.328068    -1.524617
 C     1.374896    -0.793605    -2.489625
 C     0.871040    -1.303672    -3.690911
 C    -0.514193    -1.331532    -3.908771
 C    -1.383201    -0.864498    -2.939069
 O     1.636371    -1.792504    -4.682017
 C     3.035586    -1.849346    -4.467738
 C    -3.647522    -0.177097    -0.881146
 C    -4.486036     0.682165    -1.592761
 C    -5.769399     0.285783    -1.954722
 C    -6.216950    -0.992093    -1.605706
 C    -5.372460    -1.862598    -0.902311
 C    -4.099514    -1.465020    -0.540423
 O    -7.439242    -1.477342    -1.902429
 C    -8.329034    -0.645429    -2.613812
 H    -0.481842     0.813995     3.982827
 H    -1.613247     1.415786     2.076176
 H    -2.548418     0.093581     2.774088
 H     0.894542     0.018200    -0.578033
 H     2.438693    -0.790415    -2.281851
 H     3.455451    -2.295065    -5.370026
 H     3.284011    -2.470806    -3.600219
 H     3.459164    -0.847463    -4.326355
 H    -0.881794    -1.740945    -4.844088
 H    -2.454460    -0.908642    -3.110843
 H    -4.140248     1.675341    -1.866524
 H    -6.405064     0.973630    -2.500401
 H    -5.743331    -2.851406    -0.652049
 H    -3.443518    -2.158218    -0.012270
 H    -3.685591     2.358740     0.677806
 H    -3.267500     4.766657     1.097734
 H     0.026346     7.630835     0.699125
 H     0.294164     6.730330    -0.817929
 H     0.862322     6.047535     0.736623
 H     0.098906     2.111236    -1.370750
 H     2.883930     1.472140    -1.244572
 H     4.222087     5.530032    -1.701066
 H     2.855644     4.117707     2.129497
 H     0.521346     4.456891    -0.915932
 H     1.222557    -0.397800     1.913206
 H     2.544023     0.684449     0.936427
 H    -9.243012    -1.226197    -2.743311
 H    -7.926862    -0.377689    -3.599086
 H    -8.557272     0.269987    -2.053360
 H     3.761786     5.929199     0.708794
 H     3.809062     3.269095    -2.662961
 C    -0.332063    -1.310851     3.782543
 C    -1.487118    -2.043697     4.067652
 C    -1.408705    -3.291877     4.676647
 C    -0.171852    -3.833771     5.012663
 C     0.985481    -3.112910     4.735335
 C     0.905132    -1.863599     4.128258
 H    -2.464230    -1.654679     3.801236
 H    -2.320830    -3.847267     4.876889
 H    -0.110590    -4.812771     5.479703
 H     1.959309    -3.524807     4.985155
 H     1.814470    -1.310439     3.914262
 O    -1.588247    -2.983674     0.723485
 C    -0.508001    -3.744161     1.195658
 C     0.213794    -2.983097     0.180369
 H    -0.209665    -3.511171     2.223192
 H     0.088061    -3.281658    -0.852173
 H     0.403426    -1.946150     0.394558
 O     2.119486    -3.293863     0.068966
 C     2.809727    -2.234277     0.145872
 C     4.124480    -2.256648    -0.589365
 O     2.476360    -1.168589     0.723130
 C     4.521776    -3.406460    -1.276055
 C     4.922171    -1.111927    -0.646509
 C     5.699396    -3.408962    -2.016341
 H     3.886364    -4.284476    -1.217558
 C     6.093962    -1.110123    -1.396150
 H     4.613845    -0.226323    -0.099887
 C     6.483375    -2.258086    -2.083367
 H     6.005963    -4.307595    -2.545268
 H     6.706282    -0.213432    -1.440888
 H     7.400593    -2.257729    -2.666504
 H    -1.525392    -1.448622     1.017787
 S     0.527030     2.994662     2.823434
 C    -0.661292    -5.232735     0.997120
 H     0.276776    -5.752972     1.220247
 H    -1.442227    -5.617478     1.661981
 H    -0.952506    -5.449946    -0.036399
105
INT3_4a_PA/PO_E(PBE1)/TZVP/PCM=-3134.8344948
 N    -1.688501    -0.596996     1.315972
 P    -2.210253    -0.011126    -0.071733
 C    -3.083965     1.567586     0.081051
 C    -4.144069     1.638136     1.000893
 C    -4.850398     2.810849     1.177200
 C    -4.511246     3.952274     0.436817
 C    -3.464637     3.895774    -0.484745
 C    -2.761518     2.705641    -0.654833
 O    -5.255769     5.050827     0.683896
 C    -4.928742     6.236309    -0.005871
 C    -1.531298     0.261561     2.476624
 C    -0.165511     0.152475     3.162784
 N     0.917083     0.488468     2.260126
 C     1.383611     1.732562     2.029932
 N     2.514541     1.711773     1.255511
 C     3.178283     2.704332     0.531790
 C     4.390882     2.317020    -0.060765
 C     5.099600     3.189662    -0.873679
 C     4.618608     4.474679    -1.113124
 C     3.420868     4.862405    -0.519740
 C     2.697311     3.998082     0.296349
 C    -0.916892     0.243803    -1.328650
 C     0.136977     1.120232    -1.047801
 C     1.250116     1.201107    -1.876530
 C     1.332002     0.376469    -3.003624
 C     0.270808    -0.482517    -3.312726
 C    -0.839582    -0.541983    -2.486573
 O     2.389452     0.342501    -3.842350
 C     3.498515     1.162994    -3.529199
 C    -3.394385    -1.131181    -0.863652
 C    -4.381280    -0.615456    -1.705507
 C    -5.287116    -1.451373    -2.351594
 C    -5.204308    -2.832424    -2.159031
 C    -4.213055    -3.357912    -1.321959
 C    -3.318423    -2.520265    -0.679283
 O    -6.030090    -3.735861    -2.733625
 C    -7.047176    -3.251971    -3.579902
 H    -0.161817     0.928249     3.941515
 H    -1.654482     1.327994     2.247981
 H    -2.292980     0.028103     3.238549
 H     0.096282     1.753050    -0.164320
 H     2.044163     1.895931    -1.630145
 H     4.242757     0.964515    -4.301419
 H     3.917230     0.911408    -2.548773
 H     3.229796     2.226171    -3.541010
 H     0.346277    -1.101603    -4.201445
 H    -1.647312    -1.226679    -2.728143
 H    -4.456459     0.457725    -1.858225
 H    -6.047928    -1.017945    -2.991022
 H    -4.167329    -4.434092    -1.186614
 H    -2.552116    -2.951469    -0.039886
 H    -4.408132     0.759172     1.583536
 H    -5.667844     2.879239     1.887819
 H    -5.628649     6.993446     0.350092
 H    -5.046301     6.115598    -1.090559
 H    -3.902836     6.557413     0.214107
 H    -1.950604     2.672747    -1.375745
 H     4.770109     1.313787     0.113477
 H     5.171002     5.163170    -1.745800
 H     1.770922     4.314318     0.756719
 H    -3.183504     4.765447    -1.067623
 H     1.342937    -0.283990     1.755857
 H     2.880232     0.778406     1.079635
 H    -7.590578    -4.130701    -3.930267
 H    -6.631956    -2.715222    -4.442813
 H    -7.737737    -2.589979    -3.041604
 H     3.030521     5.862014    -0.692101
 H     6.033437     2.857302    -1.320116
 C     0.148540    -1.181833     3.813727
 C    -0.816296    -2.171536     3.997754
 C    -0.487810    -3.378391     4.610496
 C     0.808368    -3.612986     5.053891
 C     1.778952    -2.626938     4.885864
 C     1.449390    -1.424698     4.272914
 H    -1.824414    -2.023773     3.626188
 H    -1.250192    -4.144322     4.720970
 H     1.063734    -4.558041     5.525738
 H     2.795276    -2.795416     5.232236
 H     2.209354    -0.659150     4.138619
 O    -0.863102    -3.261132     1.193325
 C     0.522780    -3.344274     0.966377
 C     0.785760    -2.577390    -0.324592
 H     1.079447    -2.875672     1.791088
 H     0.187332    -3.010258    -1.128574
 H     0.507442    -1.530294    -0.195025
 O     2.139181    -2.631081    -0.822582
 C     3.017391    -1.797800    -0.295642
 C     4.281588    -1.725578    -1.063149
 O     2.815911    -1.133365     0.712602
 C     4.333170    -2.098734    -2.408346
 C     5.418004    -1.212729    -0.432190
 C     5.516590    -1.940519    -3.120523
 H     3.441001    -2.483747    -2.889364
 C     6.600796    -1.066134    -1.144944
 H     5.359103    -0.944395     0.618470
 C     6.647675    -1.424658    -2.491650
 H     5.555036    -2.216832    -4.170170
 H     7.486175    -0.674629    -0.652545
 H     7.570969    -1.304099    -3.051621
 H    -1.108795    -2.306338     1.344685
 S     0.645377     3.105784     2.650626
 C     0.904795    -4.805862     0.873779
 H     1.971807    -4.923996     0.659051
 H     0.679385    -5.301893     1.822073
 H     0.329430    -5.297000     0.080612
112
INT2_4a_PA/CHO_E(PBE1)/TZVP/PCM=-3251.48133332
 N    -0.084512     1.147589     1.001519
 P     0.290242     1.891062    -0.415309
 C     2.065192     2.011188    -0.541042
 C     2.750677     3.082086     0.058931
 C     4.128587     3.078716     0.123295
 C     4.854402     1.991356    -0.384195
 C     4.183834     0.931352    -1.003981
 C     2.801010     0.947410    -1.075574
 O     6.184437     2.058072    -0.233765
 C     6.938453     0.898620    -0.544914
 C     0.664929     1.338281     2.233340
 C     0.729937     0.039262     3.048393
 N     1.233497    -1.028649     2.220753
 C     2.532599    -1.115331     1.852528
 N     2.734384    -2.036390     0.871950
 C     3.906467    -2.334379     0.170975
 C     3.760262    -2.674914    -1.182533
 C     4.873186    -2.979650    -1.956363
 C     6.149382    -2.961289    -1.396605
 C     6.288566    -2.663982    -0.043025
 C     5.182800    -2.356418     0.744604
 C    -0.429708     0.889207    -1.704561
 C    -0.224199    -0.493467    -1.677783
 C    -0.816173    -1.315974    -2.624636
 C    -1.650518    -0.758391    -3.598912
 C    -1.831258     0.632183    -3.652899
 C    -1.228207     1.447794    -2.714267
 O    -2.327883    -1.476617    -4.510365
 C    -2.322248    -2.887537    -4.364972
 C    -0.415727     3.541301    -0.548430
 C     0.161234     4.540585    -1.334524
 C    -0.451325     5.781374    -1.472292
 C    -1.664469     6.026856    -0.820502
 C    -2.255254     5.022251    -0.041052
 C    -1.638954     3.793216     0.094227
 O    -2.340106     7.190050    -0.882013
 C    -1.789171     8.240121    -1.648200
 H     1.480951     0.222083     3.830306
 H     1.700442     1.583692     1.982511
 H     0.265277     2.166109     2.832521
 H     0.364854    -0.959381    -0.894757
 H    -0.640052    -2.382467    -2.559956
 H    -2.989014    -3.267280    -5.139842
 H    -2.691621    -3.186768    -3.378108
 H    -1.318500    -3.302062    -4.513991
 H    -2.476124     1.040921    -4.424116
 H    -1.398066     2.519843    -2.745316
 H     1.103118     4.354639    -1.843417
 H     0.021214     6.542960    -2.081922
 H    -3.199910     5.236817     0.448175
 H    -2.114389     3.012682     0.683934
 H     2.197841     3.910690     0.492895
 H     4.673702     3.886736     0.599668
 H     7.963614     1.125321    -0.249780
 H     6.909554     0.680716    -1.619614
 H     6.568840     0.032530     0.012859
 H     2.297197     0.107635    -1.542970
 H     2.760532    -2.711216    -1.607067
 H     7.020169    -3.198742    -2.001479
 H     5.298353    -2.129192     1.795972
 H     4.719611     0.073560    -1.392923
 H     0.517330    -1.545017     1.674323
 H     1.888754    -2.477191     0.454181
 H    -2.484794     9.074663    -1.554850
 H    -1.698201     7.959951    -2.705082
 H    -0.806453     8.541690    -1.264917
 H     7.273509    -2.680583     0.417679
 H     4.739409    -3.235236    -3.004432
 C    -0.573392    -0.362176     3.717304
 C    -1.479426     0.599114     4.175858
 C    -2.636481     0.229815     4.855704
 C    -2.916792    -1.113887     5.083930
 C    -2.023702    -2.080385     4.629912
 C    -0.863343    -1.708409     3.958578
 H    -1.288532     1.655099     4.010961
 H    -3.320711     0.998550     5.205835
 H    -3.822120    -1.404614     5.609901
 H    -2.229012    -3.134507     4.795143
 H    -0.181446    -2.470614     3.599273
 O    -0.855843    -2.398143     0.937619
 C    -0.502917    -3.190277     0.026939
 C    -1.569500    -4.068832    -0.586392
 O     0.653917    -3.282356    -0.465676
 C    -2.909446    -3.916509    -0.226416
 C    -1.223054    -5.016232    -1.551902
 C    -3.895044    -4.679636    -0.845495
 H    -3.156012    -3.192467     0.543419
 C    -2.204873    -5.791225    -2.161816
 H    -0.172897    -5.122370    -1.807268
 C    -3.544558    -5.617271    -1.815942
 H    -4.937983    -4.549712    -0.566950
 H    -1.928028    -6.532338    -2.907596
 H    -4.313408    -6.217416    -2.295969
 H    -1.058860     0.820361     1.080226
 S     3.733778    -0.143561     2.540286
 C    -4.924731    -0.159529     1.997105
 C    -5.777417     0.569126     0.960492
 C    -5.730695    -0.159127    -0.379574
 C    -3.251904    -0.448203     0.053328
 C    -3.539486    -0.449410     1.491599
 H    -4.852592     0.413856     2.929049
 H    -6.809797     0.645500     1.320610
 H    -6.432749     0.290411    -1.091485
 H    -6.061500    -1.196563    -0.226568
 C    -4.321309    -0.165762    -0.973121
 H    -4.246985    -0.916382    -1.768570
 H    -5.403751     1.593620     0.836217
 H    -5.390430    -1.120626     2.257200
 H    -2.890844    -1.046040     2.130042
 H    -2.394461    -1.033358    -0.265461
 H    -4.092874     0.801075    -1.439736
 O    -2.869177     0.670936     0.884954
112
TS1_4a_PA/CHO_E(PBE1)/TZVP/PCM=-3251.43901701
 N    -1.430984     0.148352     0.969820
 P    -1.807670     0.801453    -0.486842
 C    -1.387666     2.542360    -0.479833
 C    -2.233572     3.489464     0.122599
 C    -1.796256     4.782298     0.332303
 C    -0.491712     5.151873    -0.026644
 C     0.341955     4.231743    -0.667807
 C    -0.110622     2.941347    -0.887221
 O    -0.129257     6.406395     0.286984
 C     1.240961     6.738788     0.155297
 C    -1.509359     0.921980     2.201748
 C    -0.411932     0.517983     3.197484
 N     0.873176     0.533248     2.534186
 C     1.504770     1.674622     2.179382
 N     2.525176     1.441789     1.296785
 C     3.241251     2.366680     0.527153
 C     3.533252     2.008734    -0.795787
 C     4.234501     2.874532    -1.626266
 C     4.655419     4.114400    -1.152074
 C     4.389104     4.458806     0.171319
 C     3.697901     3.595301     1.015773
 C    -0.838425    -0.016710    -1.753004
 C     0.522217    -0.229254    -1.521394
 C     1.330617    -0.817949    -2.482631
 C     0.773963    -1.202129    -3.707293
 C    -0.590210    -0.986010    -3.950980
 C    -1.388169    -0.401948    -2.983544
 O     1.466675    -1.792238    -4.696916
 C     2.831963    -2.086457    -4.460109
 C    -3.542853     0.598176    -0.913274
 C    -4.228810     1.520367    -1.705400
 C    -5.556515     1.305502    -2.060245
 C    -6.205338     0.146872    -1.621683
 C    -5.516501    -0.786651    -0.834598
 C    -4.198763    -0.568678    -0.480026
 O    -7.486605    -0.161212    -1.905007
 C    -8.226617     0.740138    -2.698993
 H    -0.384203     1.318930     3.949131
 H    -1.329337     1.976958     1.981937
 H    -2.499362     0.852025     2.670276
 H     0.952715     0.022306    -0.558313
 H     2.374027    -1.003713    -2.254818
 H     3.190168    -2.578843    -5.364703
 H     2.956142    -2.756804    -3.602154
 H     3.413876    -1.172593    -4.288611
 H    -1.001342    -1.302975    -4.903894
 H    -2.446988    -0.255890    -3.176305
 H    -3.726880     2.421375    -2.048091
 H    -6.070743     2.039830    -2.669565
 H    -6.043152    -1.679568    -0.513282
 H    -3.670004    -1.311504     0.118170
 H    -3.229752     3.202713     0.449351
 H    -2.427261     5.519285     0.818026
 H     1.345884     7.737791     0.580193
 H     1.548506     6.758567    -0.897704
 H     1.867488     6.028725     0.706249
 H     0.559295     2.235944    -1.366261
 H     3.190450     1.049963    -1.175308
 H     5.198223     4.796311    -1.800340
 H     3.502632     3.862853     2.045366
 H     1.355354     4.488176    -0.954002
 H     1.128987    -0.318466     2.027092
 H     2.618042     0.465136     0.999826
 H    -9.219107     0.300668    -2.804715
 H    -7.776130     0.862331    -3.692094
 H    -8.313925     1.721595    -2.216083
 H     4.739105     5.410052     0.564643
 H     4.442448     2.578700    -2.651069
 C    -0.610784    -0.806484     3.907942
 C    -1.869659    -1.393443     4.048327
 C    -2.021989    -2.592986     4.737122
 C    -0.918429    -3.227709     5.297433
 C     0.340765    -2.647728     5.169724
 C     0.490916    -1.447419     4.484524
 H    -2.742688    -0.941069     3.591281
 H    -3.008930    -3.039941     4.819366
 H    -1.037497    -4.170019     5.824971
 H     1.212466    -3.133693     5.599343
 H     1.475750    -1.001562     4.379450
 O     1.646759    -3.440987     0.252388
 C     2.442260    -2.458155     0.296316
 C     3.749273    -2.636711    -0.433999
 O     2.217600    -1.343890     0.834283
 C     3.980029    -3.798001    -1.175450
 C     4.706948    -1.620656    -0.435436
 C     5.148342    -3.935466    -1.918213
 H     3.225031    -4.577534    -1.155661
 C     5.872465    -1.754028    -1.183102
 H     4.530582    -0.728052     0.155903
 C     6.093375    -2.910471    -1.928497
 H     5.323333    -4.842307    -2.491383
 H     6.609987    -0.955912    -1.181360
 H     7.004451    -3.016070    -2.511698
 H    -1.632653    -0.919129     1.048420
 S     1.053421     3.184511     2.768539
 C    -1.333564    -4.690440     1.608751
 C    -1.872929    -5.280764     0.309384
 C    -0.868923    -5.085437    -0.824521
 C    -0.265399    -2.877212     0.194979
 C    -0.939214    -3.235084     1.443898
 H    -2.078743    -4.753812     2.410869
 H    -2.097063    -6.346423     0.440849
 H    -1.227272    -5.554205    -1.749243
 H     0.077807    -5.574443    -0.559062
 C    -0.598839    -3.603921    -1.072119
 H     0.221738    -3.461264    -1.780644
 H    -2.814217    -4.777165     0.055566
 H    -0.447588    -5.250613     1.938384
 H    -0.441040    -2.859248     2.344181
 H     0.089768    -1.861658     0.148020
 H    -1.481996    -3.123048    -1.507304
 O    -1.971776    -2.413668     0.963190
112
INT3_4a_PA/CHO_E(PBE1)/TZVP/PCM=-3251.48812961
 N    -0.776917    -0.773754     1.049234
 P    -2.051349    -0.524876     0.117887
 C    -2.809044     1.104296     0.328955
 C    -3.676793     1.346542     1.406607
 C    -4.081137     2.632418     1.713064
 C    -3.611494     3.715342     0.959888
 C    -2.767472     3.489579    -0.129912
 C    -2.375448     2.192904    -0.431218
 O    -4.029444     4.933574     1.357967
 C    -3.437373     6.056924     0.739464
 C    -0.772957    -0.210735     2.387941
 C     0.626018     0.304028     2.771241
 N     1.118162     1.159764     1.714122
 C     0.722606     2.435930     1.510692
 N     1.141852     2.895886     0.284221
 C     0.721649     4.029054    -0.424475
 C     0.526194     3.886980    -1.803986
 C     0.110165     4.965771    -2.574360
 C    -0.117272     6.204981    -1.980408
 C     0.102012     6.351335    -0.612780
 C     0.526564     5.280386     0.167776
 C    -1.526808    -0.654722    -1.603644
 C    -0.369170     0.019775    -1.992454
 C     0.079840    -0.009162    -3.307036
 C    -0.641471    -0.733636    -4.260363
 C    -1.803465    -1.416734    -3.881336
 C    -2.240713    -1.375894    -2.568220
 O    -0.291608    -0.843227    -5.560307
 C     0.899268    -0.212235    -5.974294
 C    -3.401746    -1.720807     0.323017
 C    -4.721576    -1.435830    -0.031758
 C    -5.725138    -2.390303     0.104489
 C    -5.405465    -3.656113     0.604483
 C    -4.083650    -3.952226     0.959367
 C    -3.093917    -2.995861     0.821467
 O    -6.298649    -4.654389     0.781720
 C    -7.643680    -4.403606     0.443839
 H     0.505940     0.938113     3.659015
 H    -1.429141     0.665930     2.478751
 H    -1.118867    -0.930130     3.145233
 H     0.212519     0.551333    -1.248120
 H     0.999689     0.505610    -3.561508
 H     1.001837    -0.431805    -7.037806
 H     1.770439    -0.607698    -5.436187
 H     0.849626     0.874879    -5.831504
 H    -2.338870    -1.982733    -4.636973
 H    -3.136193    -1.920278    -2.284044
 H    -4.976838    -0.450967    -0.414434
 H    -6.742241    -2.137911    -0.173671
 H    -3.860754    -4.942851     1.342927
 H    -2.069737    -3.239074     1.092111
 H    -4.029804     0.518115     2.015633
 H    -4.737242     2.832952     2.553932
 H    -3.831660     6.928822     1.263702
 H    -3.707629     6.121050    -0.322611
 H    -2.345911     6.027758     0.832495
 H    -1.712028     2.040580    -1.276110
 H     0.678785     2.914006    -2.266108
 H    -0.447784     7.049046    -2.578897
 H     0.698718     5.397835     1.229263
 H    -2.382847     4.307974    -0.727980
 H     1.413723     0.644056     0.890400
 H     1.648068     2.213666    -0.274014
 H    -8.185479    -5.324510     0.663773
 H    -7.753206    -4.164658    -0.621901
 H    -8.062760    -3.584723     1.042598
 H    -0.045090     7.319659    -0.140972
 H    -0.046310     4.831728    -3.641318
 C     1.665192    -0.763461     3.062611
 C     1.316380    -1.991887     3.630284
 C     2.285257    -2.952961     3.901877
 C     3.624275    -2.707572     3.610164
 C     3.987533    -1.482787     3.058257
 C     3.017127    -0.520585     2.795313
 H     0.277294    -2.218837     3.844377
 H     1.986698    -3.906432     4.329090
 H     4.376504    -3.465552     3.810796
 H     5.027505    -1.271532     2.823529
 H     3.308071     0.435172     2.369497
 O     3.290560    -1.688638    -0.792425
 C     3.487802    -0.388829    -0.659730
 C     4.894332    -0.044455    -0.348031
 O     2.606247     0.458694    -0.765736
 C     5.869584    -1.032432    -0.185607
 C     5.223309     1.301237    -0.168348
 C     7.167838    -0.670397     0.151509
 H     5.597116    -2.074072    -0.315558
 C     6.521674     1.658245     0.171551
 H     4.448691     2.052250    -0.286836
 C     7.494015     0.672906     0.331047
 H     7.926959    -1.436673     0.279671
 H     6.775373     2.704138     0.316992
 H     8.509087     0.952239     0.599802
 H    -0.076153    -2.375007     0.744415
 S    -0.145425     3.321447     2.634087
 C     2.388992    -4.411627     0.233005
 C     2.051956    -5.108906    -1.081000
 C     2.416960    -4.218191    -2.266735
 C     1.919492    -2.172257    -0.857637
 C     1.691829    -3.067052     0.365513
 H     2.104793    -5.025897     1.094735
 H     2.576774    -6.069818    -1.147693
 H     2.169011    -4.711905    -3.214222
 H     3.502891    -4.045887    -2.274947
 C     1.688228    -2.880755    -2.177156
 H     1.964620    -2.214089    -3.002421
 H     0.976289    -5.325308    -1.104184
 H     3.473261    -4.243905     0.296882
 H     2.104525    -2.543205     1.234983
 H     1.265183    -1.307357    -0.771262
 H     0.605759    -3.044227    -2.248405
 O     0.307187    -3.265120     0.508874
101
INT1_4a-Cy_E(PBE1)/TZVP/PCM=-2945.47941539
 N                 -1.17553600   -0.07562400    1.02804900
 P                 -1.65712100    0.43299100   -0.44669400
 C                 -1.18604200    2.13775900   -0.74467800
 C                 -1.90894000    3.19276900   -0.16274400
 C                 -1.43376700    4.48718100   -0.22833900
 C                 -0.21758800    4.75608500   -0.86928200
 C                  0.47483500    3.72477300   -1.50958300
 C                 -0.00592600    2.42719100   -1.43386600
 O                  0.19914800    6.03349700   -0.82725900
 C                  1.52557600    6.30301900   -1.23499700
 C                 -1.27250300    0.76065900    2.21510600
 C                 -0.07942900    0.53777100    3.17699800
 N                  1.14734600    0.41377100    2.44027000
 C                  1.71554300    1.44609300    1.77969300
 N                  2.61853900    1.04364300    0.85239000
 C                 -0.89318200   -0.64314600   -1.64670100
 C                  0.47981900   -0.88673200   -1.55050100
 C                  1.11217500   -1.74275300   -2.43823000
 C                  0.36319700   -2.38133600   -3.43287000
 C                 -1.01034400   -2.12428300   -3.54628100
 C                 -1.63399200   -1.26677000   -2.65930700
 O                  0.87069200   -3.25763700   -4.31574700
 C                  2.22504400   -3.64099900   -4.15990000
 C                 -3.44439900    0.34273400   -0.61774700
 C                 -4.14365000    1.11923700   -1.54399000
 C                 -5.51936300    0.98434100   -1.69116700
 C                 -6.20994200    0.06045900   -0.89868000
 C                 -5.51333500   -0.72059800    0.03397700
 C                 -4.14561400   -0.58091700    0.17137000
 O                 -7.53946000   -0.14659800   -0.95593300
 C                 -8.29262200    0.61551700   -1.87488100
 H                 -0.00858600    1.45593300    3.77341600
 H                 -1.23676100    1.81159000    1.91121700
 H                 -2.21543300    0.58463900    2.74878000
 H                  1.05980100   -0.44202700   -0.74757100
 H                  2.16858300   -1.94506100   -2.31021400
 H                  2.40913300   -4.39211800   -4.92903100
 H                  2.40309100   -4.07773900   -3.17117000
 H                  2.89838000   -2.78924000   -4.31849700
 H                 -1.56819400   -2.63347300   -4.32536600
 H                 -2.70357900   -1.09589300   -2.73836100
 H                 -3.61234600    1.84496000   -2.15410800
 H                 -6.04069400    1.60156000   -2.41384900
 H                 -6.07353100   -1.42611800    0.63894900
 H                 -3.60312300   -1.18400100    0.89508800
 H                 -2.84114700    2.99282000    0.35896900
 H                 -1.96237700    5.30808500    0.24454200
 H                  1.70290100    7.35272700   -0.99831700
 H                  1.65426000    6.15103700   -2.31422600
 H                  2.23703200    5.67584400   -0.68409200
 H                  0.55137600    1.63079100   -1.91567900
 H                  1.40014300    3.91757800   -2.03996900
 H                  1.36726200   -0.51328100    2.04048600
 H                  2.78932200    0.04035700    0.79468300
 H                 -9.32666000    0.29042100   -1.75587100
 H                 -7.97027400    0.43070700   -2.90722700
 H                 -8.22184600    1.68857900   -1.65745200
 C                 -0.30524400   -0.62960500    4.11691500
 C                  0.47198900   -1.78748700    4.11300300
 C                  0.19537600   -2.82579900    4.99979200
 C                 -0.85406700   -2.72425700    5.90538000
 C                 -1.62863800   -1.56669300    5.92532800
 C                 -1.35229300   -0.53260300    5.03992800
 H                  1.29960700   -1.89644100    3.42082000
 H                  0.80872700   -3.72241800    4.97412000
 H                 -1.06538900   -3.53717400    6.59486600
 H                 -2.44397400   -1.46524300    6.63693500
 H                 -1.95219900    0.37512700    5.07494700
 C                  5.53607200    3.31945300   -0.05254000
 H                  4.96179400    4.23714000   -0.25169300
 H                  6.43932400    3.63010800    0.48591400
 C                  4.69648000    2.38635700    0.81516400
 H                  5.28596900    1.50055000    1.09348900
 H                  4.38755800    2.88013900    1.74235600
 C                  3.80956400    1.25659500   -1.25294300
 H                  2.89738800    0.95726900   -1.78491900
 H                  4.36984400    0.33234000   -1.04224400
 C                  4.66018400    2.17977600   -2.12173800
 H                  4.05662700    3.05326300   -2.41287900
 H                  4.93860300    1.67093400   -3.05267300
 C                  5.90569500    2.65948800   -1.37896100
 H                  6.47964000    3.35093500   -2.00831000
 H                  6.55931700    1.79722500   -1.18180800
 C                  3.44320900    1.93036900    0.06675100
 H                  2.83228900    2.81874800   -0.13915800
 O                 -0.04777200   -2.53185100    0.95613600
 C                  1.18661300   -2.65491600    0.76582700
 C                  1.64958900   -3.89830700    0.04812900
 O                  2.08279700   -1.82436300    1.09624600
 C                  0.71601900   -4.77518300   -0.50564100
 C                  3.01218400   -4.15767100   -0.10489600
 C                  1.13908800   -5.90060900   -1.20485000
 H                 -0.33717300   -4.54627600   -0.37746100
 C                  3.43864300   -5.28778400   -0.79635100
 H                  3.71846600   -3.45791900    0.33133000
 C                  2.50174100   -6.16119800   -1.34817200
 H                  0.40805100   -6.57838800   -1.63815900
 H                  4.50120300   -5.49152900   -0.90400400
 H                  2.83319700   -7.04401300   -1.88931800
 H                 -0.73831700   -1.03488000    1.09245500
 S                  1.34108200    3.06951200    2.06606400
111
INT2_4a-Cy_PA/PO_E(PBE1)/TZVP/PCM=-3138.45525662
 N                 -1.40879200    0.09686500    1.03653600
 P                 -1.96300900    0.66439700   -0.39971200
 C                 -1.50721300    2.38379000   -0.54013700
 C                 -2.26292000    3.36849300    0.12004800
 C                 -1.79089900    4.66140200    0.21746800
 C                 -0.53819200    4.99201600   -0.31774200
 C                  0.18926400    4.03512500   -1.03158700
 C                 -0.29195000    2.74065900   -1.13136300
 O                 -0.11968300    6.24823500   -0.10064500
 C                  1.25303100    6.52610000   -0.31530800
 C                 -1.23230300    0.88916800    2.24295600
 C                  0.05462800    0.48880000    2.97670100
 N                  1.17103400    0.55375900    2.06960900
 C                  1.70867500    1.72177900    1.64319000
 N                  2.53169600    1.58843500    0.58774400
 C                 -1.22430600   -0.35170600   -1.66673500
 C                  0.16060500   -0.55595800   -1.65156100
 C                  0.76321600   -1.38789300   -2.58347300
 C                 -0.02557200   -2.05666300   -3.52589500
 C                 -1.41167100   -1.83891200   -3.55922700
 C                 -2.00458200   -0.99475600   -2.63989300
 O                  0.45358000   -2.93058900   -4.42593900
 C                  1.80466100   -3.34155400   -4.28585000
 C                 -3.75185600    0.54062400   -0.55306600
 C                 -4.48413400    1.40008100   -1.37440800
 C                 -5.85809000    1.24556400   -1.52188500
 C                 -6.51181300    0.21249700   -0.84193800
 C                 -5.77977600   -0.65914500   -0.02348400
 C                 -4.41503400   -0.49790100    0.12013600
 O                 -7.83569300   -0.02538700   -0.90992700
 C                 -8.62338400    0.82162700   -1.71927800
 H                  0.21219000    1.26486200    3.73968300
 H                 -1.10185600    1.93847100    1.96529400
 H                 -2.10762300    0.82826500    2.90185600
 H                  0.78698400   -0.10072500   -0.89130800
 H                  1.83665000   -1.52321100   -2.52934400
 H                  1.96250500   -4.10248200   -5.05082700
 H                  1.98730800   -3.76820800   -3.29413000
 H                  2.49623300   -2.50798300   -4.45445300
 H                 -2.00079400   -2.36601900   -4.30271300
 H                 -3.08099300   -0.85289000   -2.65730200
 H                 -3.98094200    2.20619100   -1.90166700
 H                 -6.40525400    1.93054300   -2.15932100
 H                 -6.31108400   -1.45464000    0.48897000
 H                 -3.85151200   -1.18893400    0.74261700
 H                 -3.21178400    3.10864500    0.58176500
 H                 -2.34370100    5.42647800    0.75216100
 H                  1.41287200    7.53691500    0.06152600
 H                  1.50827000    6.49640300   -1.38205800
 H                  1.87694000    5.81832200    0.24276500
 H                  0.29834500    1.99999500   -1.65911500
 H                  1.14719300    4.27905800   -1.47466900
 H                  1.36376500   -0.30714300    1.52554500
 H                  2.76234500    0.63063100    0.25684500
 H                 -9.64607600    0.45399200   -1.62961100
 H                 -8.31155000    0.77485500   -2.77013600
 H                 -8.57942300    1.86133300   -1.37180500
 C                  0.00255200   -0.86464600    3.66454400
 C                  1.17135500   -1.61143000    3.84245500
 C                  1.14815900   -2.82426100    4.52299600
 C                 -0.04334800   -3.31450000    5.05006500
 C                 -1.21237700   -2.57822300    4.88500300
 C                 -1.18849400   -1.36922100    4.19534800
 H                  2.10248400   -1.24421300    3.42663500
 H                  2.06954600   -3.38852900    4.63845500
 H                 -0.06088400   -4.26082300    5.58401300
 H                 -2.15136900   -2.94356500    5.29336300
 H                 -2.11683800   -0.81754100    4.08178800
 C                  5.57684900    3.84683300    0.26080300
 H                  5.08365000    4.82058800    0.40047500
 H                  6.52549600    3.89797500    0.80887200
 C                  4.68857700    2.74997800    0.84092400
 H                  5.20318800    1.78007900    0.78562200
 H                  4.46072000    2.94309200    1.89492000
 C                  3.62933000    2.40693600   -1.41716900
 H                  2.67322100    2.35737100   -1.95471300
 H                  4.10543500    1.42535100   -1.54582900
 C                  4.51840000    3.50360700   -1.99813300
 H                  3.98713800    4.46727900   -1.94731200
 H                  4.71173500    3.31053700   -3.06058000
 C                  5.83211400    3.62209800   -1.22777500
 H                  6.44433700    4.43335600   -1.64139900
 H                  6.40683900    2.69380100   -1.35827000
 C                  3.37161400    2.64258100    0.06968900
 H                  2.82379200    3.58364400    0.20314900
 O                  1.67476300   -1.91338700    0.78338600
 C                  2.62255700   -1.89448500   -0.04454700
 C                  3.07934300   -3.21986400   -0.61340600
 O                  3.19993300   -0.86861300   -0.49220900
 C                  2.41081000   -4.40245200   -0.29457300
 C                  4.15818300   -3.26167800   -1.49924300
 C                  2.79870500   -5.60794800   -0.87204600
 H                  1.58662200   -4.35290900    0.40966500
 C                  4.55486100   -4.46667700   -2.07062300
 H                  4.66535800   -2.32876400   -1.72588600
 C                  3.87003400   -5.64185000   -1.76324100
 H                  2.26874300   -6.52464100   -0.62530100
 H                  5.39829100   -4.49272600   -2.75626500
 H                  4.17494900   -6.58367500   -2.21245200
 H                 -1.39899200   -0.92884900    1.12435500
 S                  1.35427900    3.21537400    2.37401100
 O                 -1.89286000   -2.68879800    0.91917700
 C                 -1.03832400   -3.71571700    1.45711600
 C                 -1.08482900   -3.46157000    0.01852400
 H                 -0.18021000   -3.31172300    1.99197100
 H                 -1.65526700   -4.12841000   -0.62706500
 H                 -0.26654100   -2.91506200   -0.44092200
 C                 -1.74419300   -4.87991200    2.08094900
 H                 -1.04876500   -5.71719100    2.20761800
 H                 -2.12604700   -4.60943400    3.06991800
 H                 -2.58042400   -5.20980300    1.45617700
111
TS1_4a-Cy_PA/PO_E(PBE1)/TZVP/PCM=-3138.41294779
 N                  1.30346100   -0.68153500   -0.96917600
 P                  2.30575600    0.12935300    0.04444300
 C                  2.32398500    1.86233000   -0.40432000
 C                  3.01820400    2.29619200   -1.54703400
 C                  2.86947100    3.58900700   -2.00676000
 C                  2.00614600    4.47386600   -1.34606000
 C                  1.36058600    4.07147500   -0.17441800
 C                  1.51790300    2.77236700    0.28307000
 O                  1.86298500    5.68520300   -1.91000000
 C                  0.80202600    6.49894300   -1.44853200
 C                  0.98404600   -0.25985800   -2.32240400
 C                 -0.51399900   -0.42170700   -2.64077200
 N                 -1.30645100    0.20095200   -1.61266300
 C                 -1.48633900    1.53127100   -1.46676500
 N                 -2.08982600    1.85106000   -0.29743900
 C                  1.68009500   -0.05694000    1.70957000
 C                  0.31544800    0.13961800    1.92960000
 C                 -0.23938000   -0.03628700    3.18797800
 C                  0.58501100   -0.41116600    4.25298500
 C                  1.96021900   -0.59289200    4.04419300
 C                  2.50225100   -0.42342600    2.78364000
 O                  0.14804600   -0.63308300    5.50755500
 C                 -1.24400800   -0.55637700    5.73929300
 C                  3.99007400   -0.50170100    0.01765300
 C                  5.09952200    0.33029800    0.17517100
 C                  6.38734500   -0.19580900    0.19128400
 C                  6.56731000   -1.57548000    0.05475100
 C                  5.45457000   -2.41566600   -0.09096800
 C                  4.17676400   -1.89029900   -0.11032500
 O                  7.76748900   -2.19004300    0.05425200
 C                  8.92125500   -1.39252700    0.20394100
 H                 -0.68434900    0.14945400   -3.56423300
 H                  1.18998700    0.80775100   -2.43232600
 H                  1.59635400   -0.78765100   -3.06399800
 H                 -0.34420200    0.38683700    1.10599900
 H                 -1.31143800    0.07182400    3.29813300
 H                 -1.38573700   -0.80718400    6.79113700
 H                 -1.79093600   -1.27222500    5.11380400
 H                 -1.62518800    0.45523200    5.55195300
 H                  2.57487900   -0.89349300    4.88647400
 H                  3.56183300   -0.59892000    2.62400900
 H                  4.96477800    1.40319000    0.28258500
 H                  7.23363400    0.47150000    0.30783400
 H                  5.62290800   -3.48361400   -0.18632400
 H                  3.31677100   -2.55526100   -0.20177400
 H                  3.66020800    1.60692200   -2.08954400
 H                  3.37313700    3.93116700   -2.90467300
 H                  0.77150700    7.35760500   -2.12020500
 H                  0.98023700    6.85025000   -0.42422000
 H                 -0.14989800    5.95660300   -1.49771200
 H                  0.99155400    2.46144100    1.17924500
 H                  0.70768900    4.74785600    0.36453900
 H                 -1.55948900   -0.37376700   -0.80674800
 H                 -2.44914000    1.06984900    0.25356700
 H                  9.76671400   -2.08098000    0.17764900
 H                  8.91795800   -0.85839300    1.16255300
 H                  9.01733100   -0.66836800   -0.61498200
 C                 -0.98464300   -1.85030800   -2.85482900
 C                 -2.27677000   -2.23622300   -2.48382700
 C                 -2.72482600   -3.53779000   -2.68739500
 C                 -1.89323400   -4.47778400   -3.28725500
 C                 -0.61263700   -4.10084700   -3.68281100
 C                 -0.16305100   -2.80223200   -3.46603700
 H                 -2.94381000   -1.51427600   -2.02429100
 H                 -3.72487900   -3.81056000   -2.36192600
 H                 -2.23689500   -5.49671100   -3.44237300
 H                  0.04905600   -4.82451300   -4.15111000
 H                  0.84525000   -2.54121700   -3.77224500
 C                 -4.21603900    4.98939800    0.06528100
 H                 -3.53079800    5.70854700   -0.40761100
 H                 -5.22447800    5.25008500   -0.27734000
 C                 -3.84987700    3.58016000   -0.39232200
 H                 -4.58246200    2.85885400    0.00060600
 H                 -3.86578000    3.50151800   -1.48473000
 C                 -2.35872700    3.31159900    1.62249400
 H                 -1.34514400    3.04686200    1.94981700
 H                 -3.03967200    2.58230300    2.08820500
 C                 -2.73018300    4.71931800    2.08207700
 H                 -1.98706500    5.43158000    1.69227700
 H                 -2.68020900    4.78502600    3.17573200
 C                 -4.11638000    5.12226800    1.58325500
 H                 -4.34864800    6.14769300    1.89601200
 H                 -4.86907800    4.47195700    2.05237400
 C                 -2.45788900    3.18723400    0.10401200
 H                 -1.72884700    3.86073100   -0.36337800
 O                  1.27480300   -3.12423900    0.02896200
 C                  0.06096300   -3.82510300   -0.04237500
 C                 -0.32271900   -2.82095400    0.94313000
 H                 -0.45537600   -3.73372900   -1.00309300
 H                 -0.00841100   -2.96735500    1.96809500
 H                 -0.48238300   -1.81063800    0.60841000
 O                 -2.22974000   -2.96027900    1.34131000
 C                 -2.89115800   -1.95597100    0.94398600
 C                 -4.32147800   -2.21122500    0.55684400
 O                 -2.44057700   -0.78538400    0.81757600
 C                 -4.83318600   -3.51037700    0.57398900
 C                 -5.13141000   -1.15788700    0.12888800
 C                 -6.14036500   -3.75234700    0.16666400
 H                 -4.18255500   -4.31435100    0.90273200
 C                 -6.43875100   -1.39892700   -0.27874100
 H                 -4.71583700   -0.15491100    0.10956500
 C                 -6.94468800   -2.69698600   -0.26075500
 H                 -6.53416000   -4.76534100    0.17866200
 H                 -7.06307400   -0.57573400   -0.61590000
 H                 -7.96534300   -2.88699200   -0.58257000
 H                  1.22507700   -1.72306000   -0.71156300
 C                  0.13470100   -5.26566600    0.40081700
 H                  0.65076500   -5.34146900    1.36409300
 H                 -0.87170300   -5.68697800    0.50125200
 H                  0.69125200   -5.85669200   -0.33471100
 S                 -0.99872000    2.66707400   -2.61723900
111
INT3_4a-Cy_PA/PO_E(PBE1)/TZVP/PCM=-3138.46434529
 N                  1.15924700   -0.80109600   -0.82792300
 P                  2.25915000    0.02810900   -0.02368300
 C                  2.35931800    1.76359900   -0.52576700
 C                  3.03095300    2.12317000   -1.70535000
 C                  2.88039900    3.38577800   -2.24894200
 C                  2.03383300    4.31613500   -1.63552000
 C                  1.39834300    3.98976900   -0.43533000
 C                  1.56101300    2.72092500    0.10277800
 O                  1.89356200    5.49800700   -2.27043600
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118
INT2_4a-Cy_PA/CHO_E(PBE1)/TZVP/PCM=-3255.10746184
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118
TS1_4a-Cy_PA/CHO_E(PBE1)/TZVP/PCM=-3255.06669614
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 S                 -1.37440500    3.03436100   -2.35961600
118
INT3_4a-Cy_PA/CHO_E(PBE1)/TZVP/PCM=-3255.11704275
 N                  1.09714600   -0.61029700   -1.07009600
 P                  2.25056000   -0.07702500   -0.10736600
 C                  2.66888600    1.66623600   -0.35874900
 C                  3.43369300    2.04521200   -1.47445500
 C                  3.55979000    3.37548200   -1.82818100
 C                  2.90984000    4.36400600   -1.08014100
 C                  2.18732700    4.00746900    0.06025100
 C                  2.06773400    2.66772900    0.40484900
 O                  3.04365600    5.62867000   -1.53026300
 C                  2.22232400    6.61709900   -0.94815200
 C                  0.96660800   -0.07721700   -2.41293600
 C                 -0.51400700    0.05740700   -2.80744000
 N                 -1.22823600    0.75967400   -1.76373600
 C                 -1.13238200    2.08817400   -1.52115400
 N                 -1.61802500    2.43123600   -0.30032000
 C                  1.68639500   -0.25250800    1.59626900
 C                  2.46774400   -0.81692300    2.61125300
 C                  1.98166500   -0.90401500    3.90488700
 C                  0.70315500   -0.42263400    4.21232900
 C                 -0.08453400    0.14888200    3.20886900
 C                  0.41258800    0.22297400    1.91342800
 O                  0.31639600   -0.56139100    5.49929000
 C                 -0.98057100   -0.12945300    5.84417600
 C                  3.82840100   -0.96900500   -0.21481700
 C                  5.04397100   -0.38928500    0.15258000
 C                  6.23323500   -1.10939300    0.08832500
 C                  6.20913900   -2.43618100   -0.35079800
 C                  4.99403500   -3.02694100   -0.71889500
 C                  3.81776600   -2.30213500   -0.65307300
 O                  7.30107400   -3.22560200   -0.45524100
 C                  8.54854500   -2.67593100   -0.09807900
 H                 -0.55597200    0.69229300   -3.70205800
 H                  1.37565700    0.93834900   -2.50462500
 H                  1.49333100   -0.68816800   -3.16193000
 H                  3.45716500   -1.20167400    2.38225000
 H                  2.56937500   -1.35197400    4.69985400
 H                 -1.09429500   -0.33985300    6.90846800
 H                 -1.74847800   -0.67616700    5.28173200
 H                 -1.10549600    0.94730100    5.67187300
 H                 -1.08568200    0.51321600    3.40936300
 H                 -0.21062400    0.64610100    1.13261800
 H                  5.06955500    0.64453100    0.48757700
 H                  7.16303500   -0.63041300    0.37399400
 H                  5.00177100   -4.05906300   -1.05484100
 H                  2.87966700   -2.77439700   -0.93279700
 H                  3.92403100    1.28511800   -2.07767200
 H                  4.12649400    3.67707200   -2.70308500
 H                  2.39489700    7.52762300   -1.52377000
 H                  2.48986000    6.80005900    0.10092000
 H                  1.16350800    6.33650600   -1.01428800
 H                  1.49044600    2.40295000    1.28427600
 H                  1.69897000    4.75872100    0.67067400
 H                 -1.40443000    0.18371300   -0.94639600
 H                 -2.13257100    1.71377300    0.20240400
 H                  9.28191000   -3.46831800   -0.25409900
 H                  8.56621900   -2.36837900    0.95551400
 H                  8.80486100   -1.81551800   -0.72960600
 C                 -1.23761600   -1.24849200   -3.08824200
 C                 -2.61646800   -1.34613200   -2.86707900
 C                 -3.30152600   -2.53432400   -3.10138600
 C                 -2.62037800   -3.65019200   -3.57928600
 C                 -1.25340000   -3.55948200   -3.82588200
 C                 -0.56959000   -2.37218900   -3.58108500
 H                 -3.15270100   -0.47853200   -2.49410800
 H                 -4.36838100   -2.58536900   -2.89988400
 H                 -3.14839500   -4.58336500   -3.75561300
 H                 -0.70746700   -4.42426700   -4.19322300
 H                  0.50107700   -2.33835600   -3.75200000
 C                 -3.00886700    5.91854500    0.35160700
 H                 -2.18773300    6.50511000   -0.08624300
 H                 -3.93901000    6.41877000    0.05663800
 C                 -2.96520600    4.50308000   -0.21836200
 H                 -3.83438200    3.93058900    0.14094300
 H                 -3.00792800    4.51493300   -1.31266700
 C                 -1.55274200    3.75901400    1.73102900
 H                 -0.62130000    3.25292500    2.01245200
 H                 -2.37707700    3.16644300    2.15910000
 C                 -1.59824000    5.17406900    2.30206500
 H                 -0.71986600    5.73184100    1.94379300
 H                 -1.52252300    5.14310300    3.39579600
 C                 -2.86603300    5.90911400    1.87200200
 H                 -2.86285100    6.93329800    2.26475300
 H                 -3.73888000    5.40558200    2.31300600
 C                 -1.68832200    3.77976300    0.21081600
 H                 -0.83237500    4.31259200   -0.22079600
 O                  0.59492800   -3.24171400   -0.38311400
 C                 -0.80004800   -3.38559700   -0.28305600
 C                 -1.28432000   -2.57252300    0.92260400
 H                 -1.29817300   -2.97982700   -1.17089600
 H                 -0.87840300   -1.56550900    0.84730600
 O                 -2.73190300   -2.47113400    0.81471800
 C                 -3.25955700   -1.27590900    0.60900800
 C                 -4.69444600   -1.33292500    0.24163300
 O                 -2.63855600   -0.22276100    0.69265000
 C                 -5.37648800   -2.54829700    0.13902600
 C                 -5.34974700   -0.13539400   -0.05451900
 C                 -6.70920600   -2.56044800   -0.25374600
 H                 -4.85227500   -3.47159300    0.36004800
 C                 -6.68046200   -0.15229900   -0.45132900
 H                 -4.79756200    0.79639600    0.01822600
 C                 -7.36074400   -1.36450000   -0.55028100
 H                 -7.24051700   -3.50440100   -0.33450500
 H                 -7.18722700    0.77847500   -0.68889200
 H                 -8.40119600   -1.37768100   -0.86323300
 H                  0.75777800   -2.30250400   -0.67651900
 C                 -0.91590200   -3.19391300    2.25484400
 C                 -1.30134700   -4.66772800    2.34002200
 C                 -0.69764100   -5.44838600    1.17408500
 H                 -1.36311600   -2.60947700    3.06772900
 H                 -0.96829400   -5.08311900    3.29894500
 H                 -0.97605700   -6.50756100    1.23745900
 H                  0.39733000   -5.39799200    1.22999300
 C                 -1.15320900   -4.85914700   -0.15737100
 H                 -0.70027500   -5.38828000   -1.00314600
 H                 -2.39644000   -4.76293700    2.31727600
 H                  0.17233400   -3.09122100    2.34736000
 H                 -2.24291000   -4.96144300   -0.25566700
 S                 -0.49605200    3.19774900   -2.61370800
101
INT1_5a_E(PBE1)/TZVP/PCM=-2622.60274174
 N    -1.100872     0.021991     1.054460
 P    -1.524621     0.590207    -0.412572
 C    -1.016344     2.302094    -0.609406
 C    -1.762052     3.343540    -0.032496
 C    -1.278335     4.637128    -0.035391
 C    -0.032986     4.919972    -0.612271
 C     0.698938     3.898479    -1.222817
 C     0.207952     2.601128    -1.209312
 O     0.368601     6.202592    -0.539910
 C     1.668707     6.512787    -0.995895
 C    -1.180317     0.829911     2.261421
 C    -0.060544     0.453164     3.263900
 N     1.190490     0.247063     2.585812
 C     1.720559     1.285849     1.871681
 N     2.617107     0.877360     0.905812
 C    -0.740728    -0.444675    -1.634864
 C     0.623184    -0.723531    -1.501696
 C     1.264278    -1.556177    -2.405447
 C     0.535944    -2.134959    -3.450680
 C    -0.827129    -1.842832    -3.597732
 C    -1.461198    -1.009201    -2.695585
 O     1.053404    -2.984766    -4.353737
 C     2.394097    -3.402403    -4.173134
 C    -3.307103     0.541629    -0.650083
 C    -3.962460     1.348405    -1.582392
 C    -5.335216     1.241676    -1.775111
 C    -6.066845     0.315759    -1.022636
 C    -5.414394    -0.495290    -0.084190
 C    -4.049271    -0.383662     0.098537
 O    -7.397759     0.134120    -1.125637
 C    -8.106931     0.923393    -2.056032
 H     0.053676     1.331610     3.910721
 H    -1.024020     1.878876     1.993831
 H    -2.162073     0.733484     2.743883
 H     1.187023    -0.320118    -0.663938
 H     2.311167    -1.788680    -2.252423
 H     2.586867    -4.126001    -4.966210
 H     2.532213    -3.883068    -3.198633
 H     3.088469    -2.559012    -4.276811
 H    -1.369686    -2.307451    -4.414572
 H    -2.524156    -0.812953    -2.800641
 H    -3.399600     2.075202    -2.162499
 H    -5.822414     1.881445    -2.502114
 H    -6.005718    -1.202313     0.488546
 H    -3.540410    -1.011495     0.825784
 H    -2.723594     3.134449     0.429003
 H    -1.833542     5.449561     0.421736
 H     1.816759     7.571263    -0.779106
 H     1.765211     6.348098    -2.076560
 H     2.425864     5.921251    -0.466385
 H     0.793447     1.813425    -1.671463
 H     1.654769     4.097510    -1.693572
 H     1.358371    -0.678967     2.166399
 H     2.895750    -0.099740     0.934205
 H    -9.149662     0.614129    -1.976969
 H    -7.753411     0.749817    -3.080130
 H    -8.026065     1.991626    -1.818843
 C    -0.448996    -0.724637     4.134577
 C     0.184569    -1.965948     4.077933
 C    -0.243262    -3.012806     4.891776
 C    -1.301845    -2.837998     5.775438
 C    -1.933446    -1.598454     5.847689
 C    -1.506688    -0.555785     5.034890
 H     1.014304    -2.133283     3.399597
 H     0.258713    -3.974342     4.826036
 H    -1.630834    -3.658373     6.407736
 H    -2.754116    -1.441139     6.542923
 H    -1.996379     0.413962     5.107837
 C     5.622683     3.201624     0.531387
 H     5.074854     4.147328     0.400538
 H     6.480614     3.426498     1.176378
 C     4.704180     2.182922     1.201528
 H     5.264939     1.261730     1.418758
 H     4.323311     2.564374     2.155192
 C     3.984780     1.337551    -1.058381
 H     3.118106     1.118878    -1.695163
 H     4.522559     0.386027    -0.924011
 C     4.910561     2.349902    -1.729456
 H     4.340834     3.266061    -1.949209
 H     5.260424     1.962762    -2.694327
 C     6.095005     2.704545    -0.832817
 H     6.728044     3.456791    -1.319728
 H     6.719816     1.810229    -0.693792
 C     3.513474     1.836490     0.304428
 H     2.922012     2.750136     0.168190
 O    -0.190377    -2.495283     0.866008
 C     1.038658    -2.725835     0.730180
 C     1.415634    -3.938382    -0.086747
 O     1.989289    -2.035648     1.191759
 C     0.441280    -4.625067    -0.812014
 C     2.745256    -4.355684    -0.155773
 C     0.791305    -5.716888    -1.599392
 H    -0.583844    -4.274472    -0.746349
 C     3.096860    -5.457022    -0.931237
 H     3.485358    -3.799531     0.411536
 C     2.119405    -6.138975    -1.655616
 H     0.029679    -6.243338    -2.168966
 H     4.132305    -5.786576    -0.971422
 H     2.392513    -6.997548    -2.264291
 H    -0.730544    -0.970543     1.097240
 O     1.422719     2.466984     2.044953
111
INT2_5a_PA/PO_E(PBE1)/TZVP/PCM=-2815.57708536
 N    -1.335747    -0.327087     1.117682
 P    -1.972766     0.242244    -0.280580
 C    -1.982776     2.029560    -0.238574
 C    -2.893259     2.716958     0.583202
 C    -2.810403     4.086834     0.722876
 C    -1.812263     4.802848     0.045926
 C    -0.933650     4.133934    -0.809642
 C    -1.018090     2.755012    -0.938515
 O    -1.787463     6.127451     0.273483
 C    -0.715733     6.871289    -0.270677
 C    -1.373753     0.338850     2.408395
 C    -0.042019     0.146816     3.152793
 N     1.059821     0.559946     2.324359
 C     1.114054     1.871294     1.917320
 N     1.947429     2.084965     0.858707
 C    -0.958900    -0.383176    -1.606829
 C    -1.511372    -1.088006    -2.687067
 C    -0.687318    -1.624911    -3.657245
 C     0.704732    -1.465977    -3.568172
 C     1.258408    -0.729400    -2.514756
 C     0.428896    -0.207376    -1.533057
 O     1.423964    -2.062571    -4.532143
 C     2.832576    -2.113693    -4.364295
 C    -3.663662    -0.315232    -0.549902
 C    -4.606236     0.469564    -1.215609
 C    -5.890474    -0.008185    -1.454247
 C    -6.237238    -1.293511    -1.026239
 C    -5.291129    -2.089915    -0.365086
 C    -4.018702    -1.607529    -0.127750
 O    -7.449622    -1.853979    -1.202032
 C    -8.441876    -1.098233    -1.862684
 H    -0.090907     0.834258     4.009280
 H    -1.465702     1.415238     2.251050
 H    -2.229688     0.009555     3.011650
 H    -2.585386    -1.235235    -2.750650
 H    -1.090357    -2.195526    -4.487708
 H     3.207472    -2.707260    -5.198697
 H     3.100254    -2.593320    -3.417555
 H     3.276534    -1.112208    -4.402552
 H     2.326719    -0.580023    -2.412429
 H     0.882835     0.315604    -0.696357
 H    -4.341126     1.469024    -1.549153
 H    -6.606694     0.623408    -1.967197
 H    -5.585748    -3.084778    -0.046885
 H    -3.286174    -2.237253     0.372893
 H    -3.661180     2.170242     1.124240
 H    -3.488883     4.631329     1.371003
 H    -0.844783     7.890587     0.094607
 H    -0.744211     6.873420    -1.367512
 H     0.250154     6.479070     0.070220
 H    -0.318132     2.243456    -1.589662
 H    -0.168285     4.668390    -1.359787
 H     1.461107    -0.158492     1.700331
 H     2.572956     1.321056     0.552479
 H    -9.328299    -1.732548    -1.895611
 H    -8.137732    -0.845742    -2.886215
 H    -8.674665    -0.176959    -1.314153
 C     0.189135    -1.259131     3.682621
 C     1.489948    -1.755912     3.814452
 C     1.721923    -3.020272     4.346265
 C     0.658704    -3.815786     4.764038
 C    -0.640397    -3.332789     4.639652
 C    -0.870534    -2.069540     4.101668
 H     2.322619    -1.149522     3.477649
 H     2.742330    -3.384564     4.429356
 H     0.840053    -4.803117     5.180453
 H    -1.482895    -3.939831     4.961715
 H    -1.895194    -1.719886     4.016525
 C     3.774108     5.433819     0.899524
 H     2.906745     6.102067     1.018378
 H     4.567913     5.842969     1.536549
 C     3.392337     4.029446     1.359219
 H     4.273356     3.372610     1.325011
 H     3.031604     4.038289     2.393654
 C     2.731792     3.435009    -0.995525
 H     1.922200     3.032833    -1.618221
 H     3.578964     2.745522    -1.117537
 C     3.127828     4.834457    -1.458201
 H     2.243239     5.491418    -1.433475
 H     3.463520     4.808080    -2.502486
 C     4.210419     5.434869    -0.563711
 H     4.457856     6.451886    -0.893629
 H     5.128040     4.837570    -0.664586
 C     2.301096     3.427156     0.469332
 H     1.398242     4.040099     0.589048
 O    -1.087465    -3.102223     0.631188
 C    -0.018434    -3.958104     1.078681
 C    -0.098193    -3.531849    -0.317034
 H     0.706276    -3.435364     1.700985
 H    -0.477504    -4.222178    -1.069646
 H     0.572027    -2.749081    -0.659483
 O     2.199313    -1.512076     0.744225
 C     3.155713    -1.145774     0.011279
 C     3.934175    -2.232354    -0.703471
 O     3.504783     0.036910    -0.235444
 C     3.541001    -3.568556    -0.618399
 C     5.034152    -1.893599    -1.494287
 C     4.222001    -4.550502    -1.332366
 H     2.694162    -3.814482     0.014294
 C     5.723868    -2.873793    -2.201179
 H     5.320416    -0.847229    -1.540231
 C     5.313782    -4.204592    -2.127039
 H     3.904897    -5.588597    -1.268008
 H     6.581663    -2.602905    -2.812081
 H     5.847538    -4.971398    -2.682977
 H    -1.063186    -1.319608     1.094441
 C    -0.431534    -5.329107     1.517048
 H    -1.152371    -5.762533     0.816259
 H     0.443982    -5.985860     1.571034
 H    -0.883509    -5.291153     2.512747
 O     0.445447     2.763334     2.450181
111
TS1_5a_PA/PO_E(PBE1)/TZVP/PCM=-2815.5359916
 N     1.156660    -0.785209    -1.027742
 P     2.227035    -0.081358    -0.007437
 C     2.468080     1.628506    -0.490331
 C     3.197887     1.948013    -1.648539
 C     3.248376     3.248812    -2.107175
 C     2.563010     4.262577    -1.422104
 C     1.871082     3.962794    -0.246980
 C     1.822812     2.651348     0.204771
 O     2.638677     5.490914    -1.965897
 C     1.861009     6.517239    -1.385738
 C     0.863223    -0.331016    -2.374954
 C    -0.646646    -0.364254    -2.680504
 N    -1.388372     0.351226    -1.675860
 C    -1.212997     1.694653    -1.499012
 N    -1.750743     2.154662    -0.319985
 C     1.555954    -0.160197     1.648300
 C     2.293874    -0.643746     2.737342
 C     1.698285    -0.760358     3.979695
 C     0.350808    -0.410185     4.152455
 C    -0.384877     0.090634     3.074651
 C     0.222512     0.211122     1.834521
 O    -0.153598    -0.605641     5.386158
 C    -1.542056    -0.405842     5.561920
 C     3.827189    -0.905414     0.007286
 C     5.022755    -0.200100     0.148871
 C     6.242426    -0.867821     0.196256
 C     6.264447    -2.262798     0.108195
 C     5.064185    -2.975639    -0.021557
 C     3.854499    -2.309874    -0.072872
 O     7.386561    -3.010319     0.141449
 C     8.622774    -2.345171     0.276584
 H    -0.759431     0.189740    -3.623403
 H     1.153056     0.716754    -2.476067
 H     1.424262    -0.902219    -3.125900
 H     3.325809    -0.953379     2.602673
 H     2.243629    -1.152682     4.831915
 H    -1.754615    -0.681271     6.595584
 H    -2.122587    -1.042615     4.883406
 H    -1.818920     0.643627     5.401574
 H    -1.437788     0.330473     3.155726
 H    -0.376341     0.558174     0.999629
 H     5.009158     0.884077     0.219837
 H     7.158326    -0.297240     0.299326
 H     5.110944    -4.058455    -0.079483
 H     2.924044    -2.874131    -0.152663
 H     3.717426     1.166891    -2.197606
 H     3.791079     3.509762    -3.009709
 H     2.009466     7.395958    -2.014260
 H     2.191747     6.743265    -0.364120
 H     0.796906     6.250013    -1.375600
 H     1.265874     2.425186     1.107323
 H     1.352667     4.733334     0.311786
 H    -1.735099    -0.169179    -0.870621
 H    -2.367125     1.520025     0.182248
 H     9.384218    -3.126013     0.281277
 H     8.675055    -1.782152     1.217113
 H     8.806431    -1.664679    -0.564525
 C    -1.242078    -1.749750    -2.868325
 C    -2.567315    -2.006434    -2.501681
 C    -3.132884    -3.265181    -2.681249
 C    -2.387294    -4.291880    -3.251583
 C    -1.072943    -4.045145    -3.638498
 C    -0.506338    -2.788870    -3.445541
 H    -3.167478    -1.215021    -2.065626
 H    -4.156233    -3.436673    -2.358859
 H    -2.822590    -5.277997    -3.387963
 H    -0.476341    -4.838414    -4.080957
 H     0.525833    -2.630559    -3.742646
 C    -3.162832     5.698997    -0.377273
 H    -2.325831     6.196978    -0.890164
 H    -4.081440     6.131008    -0.792231
 C    -3.101788     4.201145    -0.664926
 H    -3.985403     3.703753    -0.236935
 H    -3.111218     4.007239    -1.743232
 C    -1.752262     3.849007     1.432619
 H    -0.830738     3.409206     1.834364
 H    -2.586464     3.342255     1.942086
 C    -1.816945     5.346516     1.722970
 H    -0.928387     5.835191     1.293376
 H    -1.776915     5.525672     2.804317
 C    -3.069970     5.978911     1.120969
 H    -3.080196     7.059141     1.311990
 H    -3.956700     5.563052     1.621237
 C    -1.842559     3.571035    -0.065430
 H    -0.974231     4.015325    -0.566955
 O     0.828469    -3.175436     0.036431
 C    -0.450321    -3.754198     0.002285
 C    -0.712493    -2.669364     0.939501
 H    -0.962964    -3.655444    -0.959595
 H    -0.401965    -2.798315     1.967641
 H    -0.782395    -1.665071     0.557356
 O    -2.623681    -2.600326     1.374831
 C    -3.194649    -1.557334     0.934485
 C    -4.640374    -1.709958     0.544303
 O    -2.651147    -0.434623     0.768099
 C    -5.251481    -2.964809     0.582691
 C    -5.365606    -0.604853     0.096473
 C    -6.573498    -3.111693     0.177126
 H    -4.665348    -3.810569     0.927642
 C    -6.688339    -0.750053    -0.307565
 H    -4.870258     0.360729     0.062657
 C    -7.293913    -2.004335    -0.268052
 H    -7.044836    -4.090791     0.205465
 H    -7.247745     0.113404    -0.658122
 H    -8.326663    -2.119812    -0.586894
 H     0.943500    -1.801196    -0.752028
 C    -0.516759    -5.172072     0.513854
 H    -0.003748    -5.253155     1.478323
 H    -1.559210    -5.485758     0.637436
 H    -0.027458    -5.850110    -0.194051
 O    -0.616401     2.415493    -2.298051
111
INT3_5a_PA/PO_E(PBE1)/TZVP/PCM=-2815.58870204
 N     0.920632    -0.936402    -0.944763
 P     2.101547    -0.345774    -0.054322
 C     2.588609     1.346550    -0.487547
 C     3.284884     1.580637    -1.685555
 C     3.506583     2.867594    -2.138397
 C     3.033643     3.960788    -1.402693
 C     2.375310     3.746656    -0.190419
 C     2.153067     2.446708     0.250277
 O     3.270427     5.178312    -1.937070
 C     2.703733     6.296330    -1.292862
 C     0.766160    -0.547738    -2.331358
 C    -0.723772    -0.432408    -2.695620
 N    -1.408902     0.418799    -1.744711
 C    -1.068243     1.746277    -1.650919
 N    -1.451611     2.312233    -0.453201
 C     1.552325    -0.322724     1.662498
 C     2.285022    -0.896579     2.707648
 C     1.800803    -0.864154     4.004151
 C     0.573060    -0.251295     4.282768
 C    -0.164955     0.330925     3.248079
 C     0.328652     0.286609     1.949834
 O     0.183624    -0.276955     5.576864
 C    -1.060517     0.302665     5.898046
 C     3.648109    -1.299066    -0.083909
 C     4.895205    -0.717224     0.148056
 C     6.058460    -1.481641     0.143296
 C     5.975050    -2.856331    -0.094193
 C     4.727480    -3.450178    -0.321691
 C     3.577655    -2.681436    -0.318873
 O     7.037193    -3.692057    -0.124431
 C     8.314921    -3.141855     0.098742
 H    -0.775222     0.072932    -3.668834
 H     1.184208     0.446113    -2.540461
 H     1.266298    -1.243172    -3.023558
 H     3.232205    -1.385395     2.500060
 H     2.349899    -1.316918     4.823637
 H    -1.186023     0.168469     6.973394
 H    -1.884119    -0.195879     5.370962
 H    -1.078115     1.374398     5.661693
 H    -1.127497     0.795869     3.428272
 H    -0.258546     0.723964     1.147474
 H     4.966592     0.351939     0.329596
 H     7.013811    -1.000004     0.319629
 H     4.689060    -4.520204    -0.500065
 H     2.614335    -3.156195    -0.486668
 H     3.654349     0.741318    -2.269589
 H     4.026272     3.057117    -3.072011
 H     2.948552     7.158347    -1.915016
 H     3.126211     6.443602    -0.290247
 H     1.612584     6.200816    -1.215639
 H     1.631619     2.296051     1.189475
 H     2.025238     4.577229     0.412487
 H    -1.567538    -0.031652    -0.850370
 H    -2.153019     1.813447     0.082712
 H     9.016597    -3.974626     0.033244
 H     8.388183    -2.683982     1.093730
 H     8.569489    -2.393112    -0.662500
 C    -1.473180    -1.750759    -2.793431
 C    -2.847937    -1.796166    -2.532854
 C    -3.559971    -2.988261    -2.625599
 C    -2.909740    -4.164070    -2.989332
 C    -1.545184    -4.130679    -3.262097
 C    -0.835365    -2.937550    -3.163794
 H    -3.357092    -0.880308    -2.247950
 H    -4.624055    -2.994759    -2.403462
 H    -3.459348    -5.099222    -3.055148
 H    -1.021952    -5.042410    -3.537715
 H     0.232115    -2.945078    -3.357141
 C    -2.316644     6.023045    -0.705293
 H    -1.394775     6.369924    -1.196073
 H    -3.142538     6.569533    -1.176461
 C    -2.469079     4.522224    -0.939161
 H    -3.432927     4.179414    -0.532039
 H    -2.462846     4.286950    -2.008688
 C    -1.267051     4.060671     1.226841
 H    -0.434794     3.507944     1.679625
 H    -2.186447     3.703601     1.717605
 C    -1.122147     5.561956     1.464126
 H    -0.155321     5.897234     1.058238
 H    -1.098661     5.775883     2.539692
 C    -2.243806     6.345557     0.785414
 H    -2.103222     7.422484     0.940370
 H    -3.201633     6.082292     1.257746
 C    -1.341750     3.739688    -0.262562
 H    -0.397017     4.029755    -0.737907
 O     0.362561    -3.441903     0.071539
 C    -1.021925    -3.574886     0.262942
 C    -1.477806    -2.517517     1.264205
 H    -1.568431    -3.384134    -0.669994
 H    -1.216309    -2.781676     2.293607
 H    -1.027064    -1.558203     1.018642
 O    -2.913106    -2.394994     1.198126
 C    -3.427020    -1.211231     0.889945
 C    -4.875082    -1.281964     0.577586
 O    -2.788031    -0.169671     0.853611
 C    -5.565692    -2.496796     0.568321
 C    -5.537400    -0.098805     0.243024
 C    -6.913581    -2.522012     0.231342
 H    -5.036539    -3.410239     0.816059
 C    -6.884034    -0.128405    -0.095328
 H    -4.977652     0.831066     0.243978
 C    -7.572847    -1.339750    -0.100307
 H    -7.451081    -3.465917     0.222687
 H    -7.397214     0.791606    -0.359818
 H    -8.625835    -1.363208    -0.367489
 H     0.512752    -2.557430    -0.363613
 C    -1.320442    -4.986272     0.721438
 H    -0.760591    -5.213707     1.636041
 H    -2.390356    -5.112140     0.920354
 H    -1.022276    -5.700419    -0.051861
 O    -0.483881     2.370036    -2.529371
118
INT2_5a_PA/CHO_E(PBE1)/TZVP/PCM=-2932.22920701
 N                 -0.41734100    1.24100800    1.16356300
 P                 -0.12683800    2.01554000   -0.25140500
 C                  1.56163100    2.60081200   -0.25706700
 C                  1.94393500    3.69553800    0.53806000
 C                  3.27340200    4.04707800    0.64727900
 C                  4.25355800    3.30887900   -0.03241400
 C                  3.87810800    2.24896600   -0.86108600
 C                  2.53996400    1.89655600   -0.95965500
 O                  5.52329700    3.70202700    0.16667600
 C                  6.55498700    2.90178700   -0.37521500
 C                  0.25449400    1.49483800    2.42704400
 C                  0.50911200    0.17871000    3.17953400
 N                  1.21489400   -0.75468900    2.34183800
 C                  2.46242000   -0.41127500    1.88141100
 N                  2.88539900   -1.15928600    0.82195600
 C                 -0.42110600    0.84258100   -1.56119300
 C                  0.15436600   -0.43066100   -1.46647400
 C                 -0.09462700   -1.39046900   -2.43675500
 C                 -0.95206500   -1.09021400   -3.50132100
 C                 -1.50156800    0.19610600   -3.61895300
 C                 -1.24065100    1.15263200   -2.65728300
 O                 -1.31444200   -1.96902900   -4.44993600
 C                 -0.95941600   -3.32903400   -4.25266500
 C                 -1.21615600    3.42549800   -0.51216800
 C                 -0.79283400    4.58421600   -1.16419500
 C                 -1.67630200    5.63277700   -1.39962800
 C                 -3.00606600    5.51906100   -0.98307700
 C                 -3.43940800    4.35237500   -0.33642900
 C                 -2.55594600    3.31702900   -0.10157000
 O                 -3.94342300    6.47071600   -1.15809500
 C                 -3.56404300    7.66513300   -1.80753000
 H                  1.17467100    0.45054800    4.01159400
 H                  1.24307000    1.91187000    2.22659100
 H                 -0.29745400    2.21506100    3.04491600
 H                  0.78414900   -0.69776000   -0.62279200
 H                  0.36284400   -2.36571500   -2.31818400
 H                 -1.41629600   -3.87626500   -5.07782800
 H                 -1.34570200   -3.70359100   -3.29951300
 H                  0.12745600   -3.46736200   -4.28187100
 H                 -2.15505900    0.40430000   -4.45997200
 H                 -1.69175300    2.13693200   -2.74041800
 H                  0.23925900    4.67649000   -1.49090300
 H                 -1.32108300    6.52506000   -1.90224700
 H                 -4.47802000    4.28847300   -0.02801000
 H                 -2.90488700    2.40889100    0.38569700
 H                  1.19476900    4.26252300    1.08459700
 H                  3.59026200    4.87363400    1.27445400
 H                  7.48906800    3.34626100   -0.03026100
 H                  6.53422800    2.90852800   -1.47219300
 H                  6.48457300    1.86880700   -0.01338600
 H                  2.26093100    1.05531100   -1.58444500
 H                  4.61554700    1.67713900   -1.41174400
 H                  0.64231400   -1.39268900    1.76627100
 H                  2.34631300   -1.99555100    0.54246300
 H                 -4.46112500    8.28413700   -1.84297700
 H                 -3.21564400    7.47157700   -2.82976900
 H                 -2.78047400    8.19260400   -1.24936000
 C                 -0.73866900   -0.46740200    3.76004200
 C                 -0.78827600   -1.85249900    3.94952600
 C                 -1.90167600   -2.45587600    4.52539100
 C                 -2.99069900   -1.68803800    4.92903900
 C                 -2.95383600   -0.30913400    4.74684900
 C                 -1.84032700    0.29212900    4.16601200
 H                  0.04694900   -2.45973100    3.62001200
 H                 -1.91752000   -3.53502500    4.65162700
 H                 -3.86091600   -2.15967300    5.37767200
 H                 -3.79555600    0.30602500    5.05496900
 H                 -1.84226800    1.36999700    4.03420600
 C                  6.63754500   -1.83168500    0.68209000
 H                  6.99922700   -0.79684500    0.78832100
 H                  7.30792300   -2.45629400    1.28525300
 C                  5.20777500   -1.91882200    1.20969800
 H                  4.86403700   -2.96294300    1.18703100
 H                  5.15012700   -1.57834100    2.24946700
 C                  4.32426400   -1.47390200   -1.10470800
 H                  3.65485100   -0.83429900   -1.69450500
 H                  3.93712200   -2.49688200   -1.21069800
 C                  5.75354000   -1.39951900   -1.63526000
 H                  6.09429300   -0.35135100   -1.62015300
 H                  5.78725800   -1.72051300   -2.68388400
 C                  6.70821700   -2.23805900   -0.78795300
 H                  7.73461000   -2.14681800   -1.16562700
 H                  6.43049900   -3.29793600   -0.88110200
 C                  4.25042400   -1.07186900    0.36633600
 H                  4.55181900   -0.02191200    0.47536900
 O                 -0.39585500   -2.57459000    0.88705300
 C                  0.20296600   -3.35157000    0.09713800
 C                 -0.63586300   -4.41192300   -0.58871100
 O                  1.41655300   -3.30656100   -0.22758100
 C                 -2.02048700   -4.44876800   -0.41622200
 C                 -0.02951400   -5.33855200   -1.43901100
 C                 -2.79272000   -5.37791100   -1.10776300
 H                 -2.47088800   -3.73745700    0.26874400
 C                 -0.79660300   -6.27861900   -2.12072600
 H                  1.04951900   -5.29134100   -1.55132600
 C                 -2.18216400   -6.29369100   -1.96339800
 H                 -3.87207900   -5.39383600   -0.97562000
 H                 -0.31673000   -7.00005600   -2.77773200
 H                 -2.78402300   -7.02219600   -2.50093500
 H                 -1.27927500    0.67681200    1.17594300
 C                 -4.87647000   -1.17051400    1.67834200
 C                 -5.77548800   -0.65326000    0.55723600
 C                 -5.45145500   -1.35646100   -0.75760300
 C                 -3.01592000   -1.09001900   -0.11013600
 C                 -3.42302800   -1.15014900    1.29766400
 H                 -5.01317800   -0.59088100    2.59929600
 H                 -6.82666100   -0.80759400    0.82690500
 H                 -6.16991600   -1.07491100   -1.53640800
 H                 -5.55868500   -2.44103100   -0.61120700
 C                 -4.02865700   -1.05247600   -1.22855600
 H                 -3.72142600   -1.76899000   -1.99921300
 H                 -5.62946100    0.42853000    0.44202400
 H                 -5.14004900   -2.20962800    1.92108400
 H                 -2.71882500   -1.58952000    2.00125300
 H                 -2.02620300   -1.47648900   -0.33698600
 H                 -3.97958300   -0.05994800   -1.69423800
 O                 -2.96304400    0.08940400    0.72677100
 O                  3.12228200    0.51273100    2.36955200
118
TS1_5a_PA/CHO_E(PBE1)/TZVP/PCM=-2932.18971405
 N                  1.12771100   -0.35659400   -1.12381800
 P                  2.23847700    0.34511700   -0.15106700
 C                  2.41631400    2.06137300   -0.63872900
 C                  3.26504800    2.43221500   -1.69508900
 C                  3.25873500    3.72707900   -2.17499300
 C                  2.38634900    4.67763400   -1.62499300
 C                  1.54675500    4.32107700   -0.56738700
 C                  1.56648800    3.02054600   -0.08517600
 O                  2.43009900    5.90238600   -2.18078400
 C                  1.48421900    6.85685700   -1.74394600
 C                  0.75806600    0.16618500   -2.43033000
 C                 -0.74149700   -0.01225500   -2.71622200
 N                 -1.53934000    0.52067300   -1.63997200
 C                 -1.54210100    1.86239700   -1.37444200
 N                 -2.05637800    2.16526900   -0.13618700
 C                  1.66564900    0.25280900    1.54232800
 C                  2.52808100   -0.03014300    2.61145800
 C                  2.03454100   -0.09522300    3.90103600
 C                  0.66747300    0.10505400    4.14574200
 C                 -0.19659500    0.39174600    3.08571600
 C                  0.30996500    0.46722200    1.79645300
 O                  0.27858900   -0.01635700    5.42979800
 C                 -1.10319900    0.08711400    5.70729600
 C                  3.85306000   -0.44812400   -0.21934500
 C                  5.03335700    0.25574000    0.02806600
 C                  6.26368600   -0.39334900    0.02986800
 C                  6.31334100   -1.76951900   -0.21326300
 C                  5.12943800   -2.48152000   -0.44868100
 C                  3.90838900   -1.83390000   -0.45196400
 O                  7.44814000   -2.49748100   -0.23870600
 C                  8.66907900   -1.83244100   -0.00166700
 H                 -0.94150900    0.61019800   -3.59962600
 H                  0.93339000    1.24401300   -2.44852500
 H                  1.35973000   -0.27490100   -3.23604800
 H                  3.58176800   -0.21944000    2.42854000
 H                  2.68053900   -0.32862900    4.74123200
 H                 -1.20483100   -0.07314300    6.78126200
 H                 -1.67557800   -0.67621500    5.16637000
 H                 -1.48959700    1.08090800    5.44897000
 H                 -1.26482000    0.50645300    3.22396900
 H                 -0.37958300    0.65914400    0.98243100
 H                  5.00045300    1.32542500    0.21800300
 H                  7.16647600    0.17656800    0.21736800
 H                  5.19644200   -3.55052700   -0.62406700
 H                  2.99171400   -2.40414600   -0.60610100
 H                  3.92327300    1.69681900   -2.14942600
 H                  3.90166500    4.02878200   -2.99543700
 H                  1.64777800    7.74221000   -2.35928800
 H                  1.63577300    7.11649500   -0.68861300
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 H                  8.69190800   -1.37881100    0.99733800
 H                  8.85775500   -1.05848500   -0.75647900
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 H                 -3.22783000   -1.04425900   -2.46843700
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 H                 -0.03622000   -4.44355000   -4.11207200
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 H                 -3.54721800    6.00683500   -0.37975400
 H                 -5.20675100    5.55061900   -0.01164200
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 H                 -3.97675100    3.71631900   -1.22296400
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 C                 -2.44196800    5.23144600    2.06653200
 H                 -1.76147100    5.90831100    1.52769700
 H                 -2.26095700    5.39456500    3.13600400
 C                 -3.88317600    5.58614100    1.70712100
 H                 -4.09117800    6.63351200    1.95834300
 H                 -4.56563800    4.97483200    2.31555000
 C                 -2.38342400    3.52677600    0.20882100
 H                 -1.71596800    4.15226300   -0.39694900
 O                  0.95015600   -2.83289600   -0.26551200
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 C                 -0.47211100   -2.60742300    0.98393500
 H                 -0.98562700   -3.10530200   -1.05344400
 H                 -0.59528400   -1.54469200    0.85029500
 O                 -2.45316300   -2.68815800    1.37763400
 C                 -3.02770700   -1.66155300    0.90955500
 C                 -4.38332400   -1.87675900    0.29212000
 O                 -2.53819000   -0.50099800    0.87877600
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 C                 -5.09340100   -0.80174000   -0.24529800
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 H                 -4.66550100    0.19389100   -0.17593000
 C                 -6.83649200   -2.30152700   -0.97035500
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 H                 -6.85934400   -0.17277900   -1.29982700
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 H                  0.95886000   -1.39782900   -0.89020600
 O                 -1.10705900    2.70830800   -2.15533800
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 C                 -0.10226200   -4.62967000    2.42010800
 C                  0.43697200   -5.34450200    1.18289700
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 H                  0.37208800   -6.43189800    1.31227700
 H                  1.49692500   -5.09422900    1.04726700
 C                 -0.33374100   -4.91405000   -0.06109900
 H                  0.09365400   -5.36314600   -0.96635000
 H                 -1.16680200   -4.86943300    2.54094900
 H                  1.09567800   -2.82004800    2.37272600
 H                 -1.37910400   -5.24581900    0.00728300
118
INT3_5a_PA/CHO_E(PBE1)/TZVP/PCM=-2932.24160758
 N                  0.90685800   -0.76171000   -1.12111800
 P                  2.13390900   -0.40382600   -0.17139300
 C                  2.85993200    1.22987200   -0.47421600
 C                  3.63406600    1.44481200   -1.62692800
 C                  4.03942000    2.71761700   -1.98215700
 C                  3.67721400    3.81524400   -1.19179400
 C                  2.93914300    3.61423200   -0.02404900
 C                  2.53257900    2.32948600    0.31837100
 O                  4.09443700    5.02169100   -1.63212700
 C                  3.65230400    6.16232800   -0.93198000
 C                  0.83131200   -0.23166400   -2.46795600
 C                 -0.62337700    0.10281200   -2.84178600
 N                 -1.22518300    0.93533100   -1.82090200
 C                 -0.73927900    2.20201400   -1.60719900
 N                 -1.08167300    2.70657200   -0.37131700
 C                  1.55931500   -0.41352100    1.53810900
 C                  2.23195200   -1.07916000    2.56963200
 C                  1.74630400   -1.03629700    3.86569400
 C                  0.57730500   -0.32254700    4.15684400
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 O                  0.17752100   -0.35042200    5.44738100
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 C                  3.53331500   -1.56056600   -0.23992000
 C                  4.83670300   -1.18131500    0.08469000
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 C                  4.31720300   -3.81392200   -0.63414200
 C                  3.28478500   -2.89406300   -0.60074400
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 H                 -0.95273900    1.39158700    5.57390000
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 H                  7.98369600   -3.69491000    0.96454900
 H                  8.27672800   -3.28077400   -0.75145600
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 C                 -2.90392100   -0.98657300   -2.85502000
 C                 -3.75566300   -2.06620700   -3.06743900
 C                 -3.24718700   -3.27701000   -3.52919900
 C                 -1.88286600   -3.39067600   -3.78064800
 C                 -1.03276900   -2.31040700   -3.56203800
 H                 -3.30225300   -0.04482400   -2.48962700
 H                 -4.81736400   -1.95919800   -2.86010000
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 H                 -1.47065900   -4.33230300   -4.13338500
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 H                 -0.25812000    5.80728300    2.91669500
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 O                 -0.01919700   -3.25181700   -0.35329900
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 O                 -3.15996300   -1.89841900    0.82416800
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 C                 -1.99097800   -4.55869300   -0.00894800
 H                 -1.64164500   -5.20076200   -0.82526000
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 H                 -3.08528000   -4.49816400   -0.08904000
95
INT1_5a-Ph_E(PBE1)/TZVP/PCM=-2618.98411047
 C                  3.97256100    1.08237500   -2.54311900
 C                  3.55386700   -0.24908900   -2.56869500
 C                  4.50731600   -1.26799100   -2.52108700
 C                  5.86095700   -0.96076200   -2.42839100
 C                  6.27138000    0.37034300   -2.38350500
 C                  5.32543400    1.39195800   -2.44542100
 C                  2.08250600   -0.58424700   -2.59154900
 O                  1.77174800   -1.80042200   -2.48420100
 O                  1.28192100    0.38789100   -2.66792800
 N                 -1.07038700    0.25743300   -1.39887600
 P                 -1.07578200    1.17368800   -0.04244900
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 C                 -3.65124200    1.80751200    0.76531400
 C                 -4.85113700    1.56592400    1.40677700
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 C                 -3.96524900   -0.51049300    2.28827800
 C                 -2.75962100   -0.26573600    1.64172500
 O                 -6.22422700    0.25438000    2.75055900
 C                 -6.45409300   -0.91108200    3.51508100
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 N                 -0.44892000   -2.45395600   -0.94470100
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 C                 -0.61762200    5.22855900   -0.05470300
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 H                  5.64489700    2.43074400   -2.42002600
 H                  6.59769100   -1.75903400   -2.38988700
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 C                 -2.84481600   -5.01084000   -3.37218100
 C                 -2.06133100   -4.10301000   -2.66519400
 H                 -4.51431900   -2.45285200   -1.00546700
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 H                  3.21720900    1.86020100   -2.60224600
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105
INT2_5a-Ph_PA/PO_E(PBE1)/TZVP/PCM=-2811.9580182
 N                  1.41777600   -0.31924200    1.08276800
 P                  1.71070400   -0.85181500   -0.45032200
 C                  0.47454100   -2.06926000   -0.88432600
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 C                 -1.82648000   -2.56664100   -1.46179300
 C                 -0.82017100   -1.64489400   -1.21388100
 O                 -2.44583300   -4.90939300   -1.60539800
 C                 -3.79676500   -4.54044800   -1.84381100
 C                  0.95114000   -1.16265900    2.17821200
 C                 -0.23536100   -0.54216800    2.94500900
 N                 -1.37988200   -0.38541500    2.09381300
 C                 -2.34446200   -1.36208400    2.09786700
 N                 -3.35819700   -1.11408700    1.20148200
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 C                 -5.32678500   -1.48562400   -0.08688400
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 C                 -6.78426100   -3.37751000    0.29675700
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 C                 -4.79561000   -3.07384500    1.66066800
 C                  1.64592800    0.61288000   -1.48275300
 C                  0.69765400    1.60219400   -1.20223400
 C                  0.56869800    2.71261200   -2.02822700
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 C                  2.36037100    1.86579400   -3.42291500
 C                  2.48443300    0.76303100   -2.59967000
 O                  1.32415900    3.86484400   -4.02413000
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 H                  1.72525000   -3.80168600   -0.50932800
 H                 -0.07145400   -5.43557100   -0.97515700
 H                 -4.33928600   -5.47933000   -1.95877800
 H                 -3.88705300   -3.95312000   -2.76552500
 H                 -4.21030800   -3.97784300   -1.00124100
 H                 -1.08257200   -0.59084300   -1.26105900
 H                 -5.07894900   -0.57636000   -0.63004300
 H                 -7.67714500   -3.94562400    0.05014200
 H                 -4.14165000   -3.39965900    2.45868700
 H                 -2.82261200   -2.20115000   -1.68310500
 H                 -1.49200300    0.44536700    1.49787200
 H                 -3.21765500   -0.34449000    0.52846300
 H                  8.60234000   -4.18170300   -1.96919900
 H                  7.42933400   -3.43053500   -3.08427100
 H                  6.95940900   -4.86225100   -2.11562900
 H                 -6.17570300   -4.69127000    1.88835800
 H                 -7.10959900   -1.86750100   -1.20832300
 C                  0.15182400    0.71230800    3.71123600
 C                  1.08849200    0.60098500    4.74726000
 C                  1.44793500    1.70172900    5.51733200
 C                  0.87388400    2.94652800    5.26380400
 C                 -0.05298700    3.07014100    4.23329900
 C                 -0.41251600    1.96562600    3.45911200
 H                  1.52130500   -0.37124900    4.97612800
 H                  2.16046500    1.58286300    6.33011200
 H                  1.13919300    3.80721600    5.87257000
 H                 -0.51565000    4.03287400    4.02983000
 H                 -1.14374600    2.09055900    2.66603500
 O                 -1.83837600    2.01527700    0.57460500
 C                 -2.60029700    1.88632300   -0.42335000
 C                 -2.94178800    3.15006300   -1.18616600
 O                 -3.06938700    0.80486300   -0.86005900
 C                 -2.54765200    4.39831200   -0.69797900
 C                 -3.63160700    3.07745000   -2.39746700
 C                 -2.83313600    5.55801500   -1.41322800
 H                 -2.01806500    4.43168700    0.24980800
 C                 -3.91321200    4.23453300   -3.11834100
 H                 -3.93632300    2.09785300   -2.75309600
 C                 -3.51427700    5.47752800   -2.62767100
 H                 -2.53313000    6.52733400   -1.02158700
 H                 -4.45079800    4.17015800   -4.06138900
 H                 -3.74162500    6.38242900   -3.18623700
 H                  1.93875800    0.52224600    1.35138200
 O                  3.41424200    1.72253200    1.59845200
 C                  3.25913500    2.92198800    2.37530900
 C                  3.48275900    2.98611700    0.93041000
 H                  2.24033700    3.06582100    2.73401400
 H                  4.47366000    3.24130100    0.55567400
 H                  2.65559400    3.19598800    0.25430900
 C                  4.34950500    3.20376100    3.36400900
 H                  4.30562700    4.24892700    3.68971800
 H                  4.23118500    2.57068600    4.24917600
 H                  5.33374000    3.01468600    2.92398500
 O                 -2.28045400   -2.34775900    2.83151500
105
TS1_5a-Ph_PA/PO_E(PBE1)/TZVP/PCM=-2811.91688543
 N                 -1.48366900   -0.62469100    1.03425300
 P                 -2.01098400    0.19448100   -0.28134200
 C                 -2.33652600    1.89091300    0.20111200
 C                 -3.51697400    2.22033600    0.89000300
 C                 -3.71123000    3.49891500    1.37261700
 C                 -2.72168000    4.47739100    1.19157100
 C                 -1.54791300    4.16088200    0.50523100
 C                 -1.36261600    2.87392800    0.01863500
 O                 -2.99480200    5.68746100    1.71354900
 C                 -1.99646200    6.68330100    1.62537700
 C                 -1.57129500   -0.13504400    2.40073200
 C                 -0.33978500   -0.52999400    3.22723700
 N                  0.88419600   -0.11344800    2.58124400
 C                  1.14090800    1.21595000    2.40565900
 N                  2.24854900    1.43791300    1.60587400
 C                  2.59049800    2.62846100    0.97175100
 C                  3.59760800    2.57114900   -0.00480700
 C                  3.96685200    3.70842200   -0.70944400
 C                  3.34601500    4.92996300   -0.45916400
 C                  2.36032400    4.99014800    0.52205300
 C                  1.97896700    3.86181500    1.24171900
 C                 -0.76032900    0.17903800   -1.56273500
 C                  0.56917100    0.41077500   -1.20143000
 C                  1.57229300    0.45877300   -2.15605700
 C                  1.24854000    0.27355300   -3.50361800
 C                 -0.08174200    0.02587200   -3.87421500
 C                 -1.07613800   -0.01979200   -2.91429700
 O                  2.14388800    0.31304100   -4.50526500
 C                  3.49423900    0.58064100   -4.16965100
 C                 -3.51164700   -0.50231400   -0.98932100
 C                 -4.46337100    0.30223900   -1.61904200
 C                 -5.58834700   -0.25820600   -2.21498900
 C                 -5.76088000   -1.64541200   -2.18643900
 C                 -4.80113700   -2.45670500   -1.56609200
 C                 -3.68456500   -1.89792500   -0.97328400
 O                 -6.81150600   -2.29283900   -2.72971500
 C                 -7.80208400   -1.52443400   -3.37608300
 H                 -0.42478500    0.04737400    4.15889900
 H                 -1.59336400    0.95571200    2.39420700
 H                 -2.48377700   -0.48034100    2.90544800
 H                  0.83520300    0.52277900   -0.15656800
 H                  2.59290300    0.62831100   -1.83824800
 H                  4.03652100    0.59511800   -5.11576700
 H                  3.90931000   -0.20002000   -3.52227300
 H                  3.59269200    1.55572100   -3.67626500
 H                 -0.30466500   -0.13177500   -4.92450100
 H                 -2.10130500   -0.22137100   -3.21024500
 H                 -4.33342300    1.38077000   -1.64564200
 H                 -6.31615800    0.38838600   -2.69174000
 H                 -4.95535900   -3.53104900   -1.56622100
 H                 -2.93305000   -2.54421000   -0.51763600
 H                 -4.28164100    1.46533400    1.05240000
 H                 -4.61403000    3.76898100    1.91072200
 H                 -2.40104800    7.55753800    2.13642500
 H                 -1.77933600    6.94042300    0.58116400
 H                 -1.07231800    6.36411700    2.12264900
 H                 -0.43697700    2.64554000   -0.49988600
 H                  4.09456400    1.62400800   -0.20302700
 H                  3.63492100    5.82027900   -1.00990400
 H                  1.21809400    3.90817200    2.00956900
 H                 -0.76051600    4.89014900    0.35813200
 H                  1.36827500   -0.77960900    1.97770700
 H                  2.70743000    0.59301900    1.25388900
 H                 -8.54381900   -2.23657000   -3.73960000
 H                 -7.38674000   -0.96770100   -4.22567800
 H                 -8.28226400   -0.82310200   -2.68199300
 H                  1.88091100    5.94083200    0.74718600
 H                  4.75094800    3.63549500   -1.45917100
 C                 -0.24354400   -2.00186200    3.58602100
 C                 -1.32160400   -2.87842100    3.45720400
 C                 -1.19569100   -4.21856600    3.81349400
 C                  0.01003300   -4.70469300    4.30637000
 C                  1.09200200   -3.83822500    4.44308400
 C                  0.96441100   -2.50103200    4.08646000
 H                 -2.26397700   -2.53694200    3.04292600
 H                 -2.04315800   -4.88643500    3.68651200
 H                  0.10964500   -5.75277100    4.57494700
 H                  2.04197100   -4.20561800    4.82156400
 H                  1.81339200   -1.82994500    4.18067700
 O                 -1.11259400   -3.12967100    0.27341700
 C                  0.10307300   -3.78197500    0.54142900
 C                  0.56383800   -2.80274200   -0.43108600
 H                  0.48151300   -3.62103700    1.55768000
 H                  0.37935100   -2.99118300   -1.47976700
 H                  0.67349800   -1.78680800   -0.09463900
 O                  2.50360500   -2.85692500   -0.77140800
 C                  3.14671000   -1.91615300   -0.22337600
 C                  4.51255800   -1.63693500   -0.79743800
 O                  2.74832900   -1.18362900    0.71630100
 C                  4.90229200   -2.23099200   -1.99952200
 C                  5.38545900   -0.76036100   -0.15067800
 C                  6.14069300   -1.93270300   -2.55981400
 H                  4.21459700   -2.92221300   -2.47668100
 C                  6.62519900   -0.46341300   -0.70797900
 H                  5.08179700   -0.32812400    0.79820200
 C                  7.00173700   -1.04439400   -1.91734000
 H                  6.43701300   -2.39455300   -3.49814300
 H                  7.30003800    0.21853700   -0.19739400
 H                  7.96921600   -0.81163900   -2.35454200
 H                 -1.30465700   -1.66839700    0.86802500
 C                  0.12867600   -5.24326800    0.16977400
 H                  1.15032900   -5.63512200    0.22010000
 H                 -0.50094100   -5.81406700    0.86081800
 H                 -0.25624200   -5.38424400   -0.84610000
 O                  0.45325800    2.10271100    2.90618800
105
INT3_5a-Ph_PA/PO_E(PBE1)/TZVP/PCM=-2811.9650328
 N                  1.20841600   -0.53031000   -0.92404900
 P                  2.25420200    0.00671300    0.15254600
 C                  2.98252100    1.62563400   -0.24847600
 C                  3.96757300    1.71538200   -1.24729000
 C                  4.46541000    2.94102300   -1.64784000
 C                  3.98412800    4.12025800   -1.06305100
 C                  3.00469500    4.04928100   -0.07043300
 C                  2.51292800    2.80786700    0.32446800
 O                  4.52946900    5.26683900   -1.52274200
 C                  4.04551700    6.48510000   -1.00140200
 C                  1.20168500   -0.01981300   -2.28467400
 C                 -0.16110600   -0.22811600   -2.96143500
 N                 -1.24663500    0.26935300   -2.13983500
 C                 -1.55160000    1.60756200   -2.12723900
 N                 -2.43549600    1.92855400   -1.11038300
 C                 -2.97868400    3.17381100   -0.80028100
 C                 -3.84516800    3.23539300    0.30273900
 C                 -4.42939200    4.43709900    0.67956600
 C                 -4.16068800    5.60490200   -0.02994700
 C                 -3.29897900    5.54331500   -1.12189000
 C                 -2.70690200    4.34793100   -1.51623100
 C                  1.41219400    0.19040700    1.74632900
 C                  0.11277400    0.70322200    1.74299600
 C                 -0.57560400    0.93320300    2.93054500
 C                  0.04050900    0.63816900    4.15029700
 C                  1.33972400    0.11406800    4.16388900
 C                  2.01639700   -0.10297300    2.97624400
 O                 -0.53258400    0.81666100    5.36061900
 C                 -1.84320600    1.33713000    5.40152400
 C                  3.69496100   -1.07074200    0.46122200
 C                  4.91133000   -0.57257500    0.93502200
 C                  5.99205400   -1.41518900    1.18344300
 C                  5.85959800   -2.78742800    0.95503400
 C                  4.64312900   -3.29822400    0.48585100
 C                  3.57500600   -2.45285000    0.24213000
 O                  6.84080300   -3.69554600    1.15492800
 C                  8.08638300   -3.23326500    1.62542500
 H                 -0.15763100    0.41005800   -3.85402500
 H                  1.38451200    1.06378200   -2.31298400
 H                  1.97457800   -0.47738800   -2.92513700
 H                 -0.37446600    0.91388400    0.79509500
 H                 -1.58350000    1.33119900    2.88763000
 H                 -2.10672100    1.40264200    6.45821600
 H                 -2.55476300    0.67550500    4.89117300
 H                 -1.89345400    2.33717800    4.95251700
 H                  1.79276300   -0.11886600    5.12262100
 H                  3.02077100   -0.51612000    3.00263700
 H                  5.03027200    0.49403400    1.10793600
 H                  6.92382000   -0.99346700    1.54430800
 H                  4.56123900   -4.36797900    0.31942300
 H                  2.63493000   -2.87146700   -0.10731400
 H                  4.35189000    0.81096700   -1.71255200
 H                  5.22442500    3.01806900   -2.42016100
 H                  4.59502700    7.27218300   -1.51982800
 H                  4.23234800    6.56417400    0.07737900
 H                  2.97186600    6.60494800   -1.19332500
 H                  1.74936300    2.77075500    1.09588100
 H                 -4.05496300    2.32683500    0.86510900
 H                 -4.61717100    6.54624500    0.26258300
 H                 -2.04201300    4.30010200   -2.36859800
 H                  2.61508200    4.94645400    0.39746700
 H                 -1.42946000   -0.25914300   -1.29527100
 H                 -2.77973300    1.15091000   -0.55650200
 H                  8.72098200   -4.11651400    1.71284600
 H                  7.99418700   -2.75597100    2.60970100
 H                  8.54591200   -2.52631500    0.92251300
 H                 -3.08055800    6.44502500   -1.68911600
 H                 -5.09960200    4.45788300    1.53556400
 C                 -0.47392700   -1.64771500   -3.41107500
 C                  0.44917300   -2.69146600   -3.33598200
 C                  0.13030400   -3.96066800   -3.81787900
 C                 -1.11734300   -4.20782400   -4.37940700
 C                 -2.05106500   -3.17504900   -4.45209700
 C                 -1.73028200   -1.91133100   -3.97177500
 H                  1.41912900   -2.52829600   -2.87858000
 H                  0.86343300   -4.75984000   -3.74376400
 H                 -1.36367000   -5.19753400   -4.75540900
 H                 -3.03089700   -3.35461800   -4.88767200
 H                 -2.45913300   -1.10642800   -4.02352100
 O                  0.39621400   -3.06879900   -0.11730800
 C                 -0.99529000   -3.24579000   -0.06406000
 C                 -1.49514600   -2.63301600    1.24518500
 H                 -1.48898800   -2.72719500   -0.90136500
 H                 -1.17618300   -3.23908400    2.09686600
 H                 -1.11750200   -1.61599700    1.35825000
 O                 -2.93645600   -2.61546300    1.31466800
 C                 -3.55582800   -1.54580800    0.82876400
 C                 -5.03296000   -1.63425200    0.93840100
 O                 -2.97065500   -0.58363000    0.35293300
 C                 -5.65923700   -2.71716700    1.56330900
 C                 -5.80316400   -0.59984200    0.39949500
 C                 -7.04549800   -2.75793000    1.65109000
 H                 -5.05476300   -3.51802400    1.97540100
 C                 -7.18858100   -0.64556800    0.48795300
 H                 -5.30519900    0.23007400   -0.09203300
 C                 -7.81032500   -1.72372700    1.11496700
 H                 -7.53138400   -3.59901200    2.13760000
 H                 -7.78414700    0.15858100    0.06543900
 H                 -8.89432700   -1.75935100    1.18377900
 H                  0.59479800   -2.15180900   -0.45169100
 C                 -1.30693100   -4.72720900   -0.15628000
 H                 -2.38008000   -4.91247400   -0.03922400
 H                 -0.98692800   -5.11375700   -1.12773200
 H                 -0.76812900   -5.27020200    0.62917900
 O                 -1.10797900    2.40745900   -2.94090800
112
INT2_5a-Ph_PA/CHO_E(PBE1)/TZVP/PCM=-2811.9650328
 N                  0.23170200    1.06426700    1.11384300
 P                  0.91015300    1.60802300   -0.27763900
 C                  2.65862500    1.24224600   -0.27202900
 C                  3.55963400    2.08978600    0.39597700
 C                  4.90217500    1.77700000    0.44714600
 C                  5.37761400    0.60570900   -0.16168900
 C                  4.48695700   -0.25595900   -0.81027000
 C                  3.13942400    0.06886100   -0.86117000
 O                  6.70267200    0.40788300   -0.07648800
 C                  7.24860800   -0.72131700   -0.73376400
 C                  0.89480800    1.06471900    2.40791700
 C                  0.45475300   -0.15092900    3.24065500
 N                  0.65190100   -1.36411600    2.48929700
 C                  1.93729600   -1.70719800    2.16387500
 N                  2.00371800   -2.65012100    1.16449100
 C                  3.16463700   -3.14963500    0.58981000
 C                  3.05021100   -3.73723600   -0.68150700
 C                  4.16709300   -4.26176900   -1.31853600
 C                  5.41824700   -4.22485700   -0.70403700
 C                  5.52571300   -3.65650900    0.56433000
 C                  4.42163200   -3.11186800    1.21138400
 C                  0.05245900    0.78960000   -1.61023200
 C                 -0.12740400   -0.59624600   -1.55037200
 C                 -0.84894000   -1.25763000   -2.53308500
 C                 -1.42625000   -0.52763400   -3.57712600
 C                 -1.21452600    0.85684200   -3.66381400
 C                 -0.48459500    1.50925500   -2.68866100
 O                 -2.20742500   -1.06472900   -4.52914100
 C                 -2.60981100   -2.41465100   -4.35818000
 C                  0.70898900    3.38357600   -0.50432200
 C                  1.61872700    4.15488600   -1.23004500
 C                  1.39188200    5.51005500   -1.44523900
 C                  0.23393500    6.10459900   -0.93358400
 C                 -0.68895400    5.33239500   -0.21424100
 C                 -0.45531300    3.98760400   -0.00113800
 O                 -0.08354800    7.40521300   -1.08054800
 C                  0.80874600    8.23135200   -1.79760300
 H                  1.14350400   -0.17972600    4.09611600
 H                  1.97012500    0.94958000    2.25247600
 H                  0.73350400    2.00532300    2.95027000
 H                  0.25590200   -1.17970000   -0.71944300
 H                 -0.97528300   -2.32930200   -2.44150400
 H                 -3.30350500   -2.62186800   -5.17365100
 H                 -3.11320800   -2.55906000   -3.39636400
 H                 -1.75609200   -3.09879000   -4.42459300
 H                 -1.66441100    1.39913800   -4.48916400
 H                 -0.35423200    2.58568700   -2.74586600
 H                  2.51987500    3.69824500   -1.62981400
 H                  2.11732100    6.08841900   -2.00574600
 H                 -1.58237900    5.81692300    0.16632800
 H                 -1.18747200    3.39204900    0.53929200
 H                  3.20458400    2.99941900    0.87272100
 H                  5.61302500    2.41966700    0.95593500
 H                  8.32096800   -0.68708500   -0.53758500
 H                  7.07282900   -0.66832500   -1.81559300
 H                  6.82735000   -1.65285600   -0.34328400
 H                  2.46234200   -0.61137700   -1.36656000
 H                  2.06887500   -3.78359900   -1.14724100
 H                  6.28904800   -4.64884800   -1.19666800
 H                  4.51116400   -2.65006200    2.18541800
 H                  4.81989000   -1.18860000   -1.25154300
 H                 -0.11848500   -1.64060800    1.85770200
 H                  1.11866300   -2.95161500    0.71716200
 H                  0.36415000    9.22705200   -1.79169000
 H                  0.92395200    7.89146900   -2.83442000
 H                  1.79332900    8.27036900   -1.31514700
 H                  6.48829200   -3.64295800    1.07177400
 H                  4.05526700   -4.71235100   -2.30176500
 C                 -0.96530500   -0.07250100    3.77572100
 C                 -1.54067500    1.14750300    4.14417600
 C                 -2.81778300    1.20240700    4.69512500
 C                 -3.55001700    0.03434500    4.88500700
 C                 -2.98934600   -1.18603200    4.51893400
 C                 -1.71105500   -1.23909400    3.97194400
 H                 -0.99221100    2.07525600    4.01061000
 H                 -3.23953000    2.16399500    4.97665800
 H                 -4.54851500    0.07558400    5.31189200
 H                 -3.55008900   -2.10698100    4.65377900
 H                 -1.28963600   -2.19195900    3.67364700
 O                 -1.59076100   -2.10485600    0.94201800
 C                 -1.38527400   -3.02611400    0.11103800
 C                 -2.59250700   -3.60057300   -0.59863500
 O                 -0.26248400   -3.48290400   -0.23302000
 C                 -3.85815000   -3.04229100   -0.41126200
 C                 -2.44181500   -4.67236200   -1.48086800
 C                 -4.95395800   -3.52878100   -1.11813800
 H                 -3.95948700   -2.22580100    0.29664000
 C                 -3.53837100   -5.17105800   -2.17782900
 H                 -1.44876600   -5.09456100   -1.60289500
 C                 -4.79579700   -4.59366500   -2.00414800
 H                 -5.93522100   -3.08305700   -0.97403800
 H                 -3.41514300   -6.01051200   -2.85774500
 H                 -5.65223500   -4.97765700   -2.55263900
 H                 -0.79784700    1.01741100    1.10191800
 C                 -4.83504300    1.33898900    1.59677900
 C                 -5.31684400    2.24885900    0.46885900
 C                 -5.39950300    1.47465100   -0.84353200
 C                 -3.19015400    0.43002900   -0.17293900
 C                 -3.58086500    0.59593100    1.23136200
 H                 -4.65966400    1.90505300    2.51940000
 H                 -6.29382500    2.67265400    0.72821300
 H                 -5.85791600    2.08691200   -1.62892800
 H                 -6.05903500    0.60708100   -0.69784500
 C                 -4.02351300    0.98843500   -1.30059200
 H                 -4.12861500    0.21617900   -2.07162200
 H                 -4.62061700    3.08977700    0.35635500
 H                 -5.60625000    0.59156000    1.83073600
 H                 -3.21502600   -0.14175600    1.94292500
 H                 -2.54286200   -0.41337400   -0.39467000
 H                 -3.45839800    1.80810100   -1.76236600
 O                 -2.53658100    1.40965700    0.66663400
 O                  2.91638400   -1.20194300    2.71365800
112
TS1_5a-Ph_PA/CHO_E(PBE1)/TZVP/PCM=-2928.56954913
 N                 -1.44421300   -0.23784100    1.11970200
 P                 -1.98673400    0.42742000   -0.27274800
 C                 -2.27927300    2.17479700   -0.00072100
 C                 -3.47409400    2.62006000    0.59062100
 C                 -3.63508400    3.95012100    0.92418900
 C                 -2.59705500    4.86473500    0.69046600
 C                 -1.40809300    4.43288700    0.09932300
 C                 -1.25675400    3.09539400   -0.23826200
 O                 -2.83935600    6.13317700    1.06996000
 C                 -1.79147600    7.07131300    0.93542000
 C                 -1.59046200    0.38487700    2.42677300
 C                 -0.38313900    0.09016000    3.32929500
 N                  0.85859800    0.41705500    2.66470700
 C                  1.11844300    1.71537400    2.33050500
 N                  2.21394900    1.83782200    1.49387800
 C                  2.57992000    2.96393100    0.76348500
 C                  3.53614600    2.79347800   -0.25015000
 C                  3.92972500    3.86358100   -1.04123300
 C                  3.38368400    5.12953200   -0.84349000
 C                  2.44872200    5.30271500    0.17335300
 C                  2.04500400    4.24293400    0.97979300
 C                 -0.74749200    0.23720400   -1.55412300
 C                  0.59530600    0.42635400   -1.21960500
 C                  1.59060200    0.33899600   -2.18096700
 C                  1.24459600    0.06507800   -3.50773900
 C                 -0.10167600   -0.13063900   -3.85159200
 C                 -1.08666800   -0.04806100   -2.88475300
 O                  2.13214600   -0.03475400   -4.51239200
 C                  3.50161800    0.15306000   -4.20140600
 C                 -3.50647100   -0.32347700   -0.87786100
 C                 -4.42259600    0.39867900   -1.64578300
 C                 -5.56051500   -0.21320100   -2.16092400
 C                 -5.78288700   -1.57080400   -1.91002100
 C                 -4.85993400   -2.30119900   -1.14941800
 C                 -3.73099500   -1.69035600   -0.63633600
 O                 -6.85007000   -2.26250200   -2.35724500
 C                 -7.80670800   -1.57825500   -3.13600900
 H                 -0.48392600    0.78152400    4.17753200
 H                 -1.62351500    1.46942300    2.30987500
 H                 -2.51764600    0.07955500    2.92997700
 H                  0.87677800    0.61138100   -0.18919800
 H                  2.62273700    0.46847400   -1.88201600
 H                  4.03674800    0.04309000   -5.14525000
 H                  3.85904000   -0.59838000   -3.48821400
 H                  3.68102900    1.15611300   -3.79471000
 H                 -0.34337800   -0.35800700   -4.88479800
 H                 -2.12397600   -0.21764700   -3.15821800
 H                 -4.25469900    1.45400600   -1.84404300
 H                 -6.25996600    0.37117000   -2.74768000
 H                 -5.05294100   -3.35508500   -0.97584200
 H                 -3.01082600   -2.27792600   -0.06596800
 H                 -4.27648500    1.91629600    0.79488700
 H                 -4.54860400    4.31050000    1.38588600
 H                 -2.17632000    8.00860400    1.33865200
 H                 -1.51485700    7.21426100   -0.11658200
 H                 -0.90708500    6.76267100    1.50620800
 H                 -0.31922200    2.77644000   -0.68214000
 H                  3.97489200    1.81116500   -0.40831300
 H                  3.69118900    5.96731000   -1.46238100
 H                  1.32300200    4.37737400    1.77414600
 H                 -0.58324900    5.11104900   -0.08284900
 H                  1.32416900   -0.31735900    2.12931600
 H                  2.65655100    0.95613200    1.22138200
 H                 -8.57057100   -2.31502100   -3.38718600
 H                 -7.36455100   -1.18494400   -4.06015400
 H                 -8.26731300   -0.75550100   -2.57460500
 H                  2.02923900    6.28970500    0.35831100
 H                  4.67262400    3.70251500   -1.81861400
 C                 -0.30235900   -1.32445700    3.87444800
 C                 -1.37698300   -2.21319000    3.82933100
 C                 -1.26020200   -3.49728800    4.35500900
 C                 -0.06777600   -3.91407800    4.93575000
 C                  1.01021100   -3.03373700    4.99125100
 C                  0.89160400   -1.75262200    4.46608100
 H                 -2.30706000   -1.93210000    3.34790600
 H                 -2.10396000   -4.17877600    4.29074200
 H                  0.02461500   -4.92009000    5.33574300
 H                  1.94992800   -3.34763100    5.43741200
 H                  1.73725200   -1.07146500    4.49581500
 O                  2.52074500   -2.83135900   -0.21596600
 C                  3.11859900   -1.77152900    0.12396900
 C                  4.47063600   -1.55066600   -0.50714000
 O                  2.68158700   -0.87903900    0.89297100
 C                  4.87473800   -2.33997100   -1.58601500
 C                  5.30919000   -0.53183700   -0.05169800
 C                  6.09008900   -2.09530500   -2.21805900
 H                  4.21680400   -3.13933800   -1.91249700
 C                  6.52618200   -0.28771500   -0.68031600
 H                  4.99837900    0.05530400    0.80723900
 C                  6.91485000   -1.06470800   -1.76995200
 H                  6.39677600   -2.70981200   -3.06065300
 H                  7.17370200    0.50640400   -0.31805200
 H                  7.86422900   -0.87348600   -2.26335600
 H                 -1.29419600   -1.30573100    1.07938600
 C                  0.04525600   -4.94030000    0.97695100
 C                 -0.41314600   -5.42163400   -0.39702400
 C                  0.41949000   -4.77384900   -1.50190700
 C                  0.50992200   -2.69710500   -0.10604200
 C                  0.04890700   -3.42764500    1.07133400
 H                 -0.60291100   -5.33365800    1.76971200
 H                 -0.34023100   -6.51445900   -0.45747100
 H                  0.12344400   -5.15629400   -2.48654400
 H                  1.47664000   -5.03171900   -1.35754900
 C                  0.28430200   -3.25364800   -1.47973900
 H                  0.99395400   -2.77994200   -2.16424500
 H                 -1.46992800   -5.15835000   -0.53222500
 H                  1.06476000   -5.29613900    1.17943200
 H                  0.48142500   -3.08725300    2.01948700
 H                  0.63725100   -1.63534300    0.02713300
 H                 -0.71871800   -2.95525500   -1.80447700
 O                 -1.17816600   -2.82534700    0.74719600
 O                  0.44264300    2.65829800    2.73528400
112
INT3_5a-Ph_PA/CHO_E(PBE1)/TZVP/PCM=-2928.61825724
 N                  0.66992900   -0.75263200   -1.07176700
 P                  1.96992700   -0.59593900   -0.15955100
 C                  2.90933600    0.92523300   -0.45042600
 C                  3.82533000    0.99797800   -1.51257600
 C                  4.43152500    2.19582400   -1.84256300
 C                  4.12585400    3.35945100   -1.12533000
 C                  3.21478700    3.30507600   -0.06790500
 C                  2.61742800    2.09356700    0.25621200
 O                  4.76407000    4.47889200   -1.52596600
 C                  4.45887300    5.68071300   -0.85163900
 C                  0.68672700   -0.23237400   -2.42721700
 C                 -0.70289300    0.29535500   -2.82707900
 N                 -1.19256700    1.20569900   -1.81311500
 C                 -0.61343000    2.43915000   -1.67091000
 N                 -0.91350300    3.00854600   -0.43997100
 C                 -0.31913100    4.14399900    0.10486000
 C                 -0.26381500    4.25168900    1.50126200
 C                  0.31298000    5.36305000    2.10303100
 C                  0.84352900    6.38959900    1.32525100
 C                  0.77929900    6.28482500   -0.06295100
 C                  0.20920500    5.17704300   -0.68044200
 C                  1.44778400   -0.58237000    1.56728500
 C                  0.37653100    0.23881200    1.92068100
 C                 -0.07434500    0.31699000    3.23242200
 C                  0.55592800   -0.44677800    4.21872400
 C                  1.63171300   -1.27489000    3.87576000
 C                  2.07225100   -1.34059800    2.56488200
 O                  0.19260200   -0.46281400    5.51968800
 C                 -0.91914500    0.31651700    5.89949800
 C                  3.18440200   -1.93812000   -0.30737000
 C                  4.51997400   -1.79162700    0.07280900
 C                  5.41450600   -2.85358600   -0.01822900
 C                  4.96748700   -4.08852700   -0.49786900
 C                  3.62940600   -4.24551700   -0.87867300
 C                  2.74860200   -3.18295900   -0.78505100
 O                  5.74810800   -5.18363300   -0.62992900
 C                  7.10325900   -5.07628900   -0.25872800
 H                 -0.57083900    0.88620900   -3.74193600
 H                  1.36475700    0.62598500   -2.53771200
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 H                 -0.13634400    0.80428000    1.15103000
 H                 -0.92860600    0.94508500    3.45866300
 H                 -1.04993600    0.15203600    6.96988100
 H                 -1.82827700    0.00318100    5.37015800
 H                 -0.74429800    1.38433400    5.71549900
 H                  2.09612800   -1.86760800    4.65745600
 H                  2.89773200   -1.99830000    2.30977800
 H                  4.87528400   -0.83204300    0.43978200
 H                  6.44696300   -2.70811800    0.27922400
 H                  3.30615800   -5.21483000   -1.24483000
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 H                  4.06645100    0.10417400   -2.08224800
 H                  5.13902400    2.26430900   -2.66277800
 H                  5.04023800    6.45877500   -1.34863200
 H                  4.74806600    5.63038900    0.20616800
 H                  3.39068700    5.91576000   -0.91917700
 H                  1.91271000    2.07375200    1.08097600
 H                 -0.66505500    3.44608100    2.11313300
 H                  1.28973300    7.26192800    1.79398800
 H                  0.17639800    5.08628800   -1.75790400
 H                  2.94545200    4.19140500    0.49514800
 H                 -1.43508100    0.73560300   -0.94823500
 H                 -1.48604800    2.45043200    0.18425300
 H                  7.54288600   -6.05826700   -0.43894000
 H                  7.21065500   -4.82080200    0.80337600
 H                  7.62872700   -4.32746500   -0.86532200
 H                  1.16982200    7.08728800   -0.68463600
 H                  0.34963600    5.42298100    3.18760800
 C                 -1.75909300   -0.76770700   -3.07688900
 C                 -1.43087900   -2.04546300   -3.53644300
 C                 -2.41897700   -3.00118400   -3.75449100
 C                 -3.75698100   -2.69948300   -3.51758200
 C                 -4.09942800   -1.42591200   -3.07215800
 C                 -3.10983700   -0.47120700   -2.85974400
 H                 -0.39360300   -2.31631000   -3.70307900
 H                 -2.13644900   -3.99360700   -4.09526700
 H                 -4.52452600   -3.45235400   -3.67515900
 H                 -5.13819000   -1.17197600   -2.87696300
 H                 -3.37869100    0.51905700   -2.50456000
 O                 -3.44460100   -1.28311800    0.87343600
 C                 -3.54171400    0.02431300    0.69308000
 C                 -4.90714800    0.45510400    0.31200300
 O                 -2.60599100    0.80819600    0.80663700
 C                 -5.94986900   -0.46366100    0.16382600
 C                 -5.12472500    1.81002200    0.05102800
 C                 -7.20501100   -0.02312300   -0.23729300
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 C                 -6.38001500    2.24532900   -0.35338000
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 C                 -7.42045300    1.32946200   -0.49623800
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 H                 -8.40190600    1.67008300   -0.81470600
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 C                 -2.45844700   -4.76776400    1.32518500
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 C                 -1.95179300   -2.82323100   -0.20973600
 H                 -2.49806700   -4.77948200   -0.85253000
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 H                 -2.55619000   -4.26805200    3.43787100
 H                 -3.83273100   -3.54810500    2.45905500
 C                 -1.93613800   -2.52607500    2.32304400
 H                 -2.16112900   -1.80419800    3.11699500
 H                 -1.40084700   -5.05854400    1.36488400
 H                 -3.81139300   -3.86998600   -0.09894700
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 H                 -0.86922200   -2.76811100    2.40389900
 O                 -0.58447100   -3.12447000   -0.34539200
 O                  0.05978800    2.98275200   -2.53359300
79
INT1_3b_E(PBE1)/TZVP/PCM=-2446.21027572
 C     0.961665    -2.076287     3.513692
 C     2.739542    -0.254158     2.874852
 C     1.694663     0.770866     2.456201
 H     0.757583    -1.496728     4.421710
 H     0.964292    -3.135786     3.788959
 H     0.867932     0.773551     3.173877
 H     2.136754     1.776780     2.515728
 N     1.041080     0.564989     1.160534
 H     0.086194     1.014871     1.233887
 N    -0.141355    -1.846723     2.609336
 H    -0.706697    -0.998284     2.714079
 N    -1.394907    -2.072338     0.760537
 H    -1.836202    -1.248919     1.187613
 C    -1.964745    -2.436598    -0.459247
 C    -3.137481    -1.746306    -0.806804
 C    -1.440255    -3.371266    -1.360784
 C    -3.776657    -1.993738    -2.011722
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 S     0.403948    -4.064844     1.228532
 C    -0.407695    -2.611071     1.530881
 C    -4.807114     3.505544     0.215609
 C    -3.596615     3.036015     0.714753
 C    -3.525867     1.785926     1.332589
 C    -4.684974     1.019123     1.463330
 C    -5.896072     1.485678     0.962900
 C    -5.957966     2.727746     0.334268
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 H    -6.903838     3.092728    -0.057724
 O    -1.183945     1.963541     1.615657
 C    -2.202646     1.244170     1.807240
 O    -2.199923     0.092682     2.318687
 P     1.726035     0.811115    -0.311838
 C     2.556710     2.410809    -0.469507
 C     2.936336    -0.461308    -0.686603
 C     0.377019     0.700947    -1.493500
 C     2.087460     3.387601    -1.352452
 C     3.646766     2.695560     0.366481
 C     4.202618    -0.167554    -1.203795
 C     2.539299    -1.791632    -0.512109
 C     0.427080    -0.226316    -2.539402
 C    -0.754566     1.512538    -1.323647
 C     2.702124     4.634797    -1.398344
 H     1.244680     3.171025    -2.001481
 C     4.254377     3.944210     0.315943
 H     4.030564     1.937471     1.044512
 C     5.073227    -1.206232    -1.516420
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 C     3.415028    -2.822878    -0.825526
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 C    -0.657114    -0.351658    -3.400230
 H     1.294563    -0.864876    -2.668708
 C    -1.830254     1.377337    -2.191495
 H    -0.825061     2.199417    -0.484624
 C     3.781182     4.914283    -0.565274
 H     2.335650     5.389409    -2.088012
 H     5.097869     4.160129     0.965026
 C     4.682715    -2.529984    -1.323127
 H     6.059316    -0.980168    -1.911541
 H     3.092579    -3.847304    -0.664515
 C    -1.783710     0.444520    -3.224809
 H    -0.633360    -1.097139    -4.188124
 H    -2.717890     1.982542    -2.032259
 C     2.332642    -1.729173     2.923776
 H     3.095343    -2.260686     3.507539
 H     2.371140    -2.172638     1.927221
 H     3.627116    -0.169109     2.230251
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 H    -2.688748     3.627341     0.642216
 H    -2.638136     0.320680    -3.882844
 H     5.369601    -3.336201    -1.565531
 H     4.257109     5.890033    -0.602436
89
INT2_3b_PA/PO_E(PBE1)/TZVP/PCM=-2639.17992406
 C     0.925846    -0.398442     4.010185
 C     0.370136     1.914571     2.942889
 C    -0.583020     1.357151     1.893141
 H    -0.048279    -0.315202     4.506043
 H     1.641305    -0.801137     4.733204
 H    -1.193455     0.557319     2.319549
 H    -1.271504     2.156300     1.588778
 N     0.030073     0.758199     0.702856
 H    -0.300703    -0.207623     0.485896
 N     0.768473    -1.357121     2.938287
 H    -0.187663    -1.495373     2.586824
 N     1.456627    -2.492185     1.106737
 H     0.489868    -2.300255     0.810963
 C     2.261421    -2.925108     0.042020
 C     1.740517    -2.731185    -1.246674
 C     3.506761    -3.543474     0.190251
 C     2.467384    -3.118938    -2.363887
 H     0.758935    -2.278044    -1.357601
 C     4.226272    -3.918464    -0.940509
 H     3.901911    -3.718557     1.181513
 C     3.722252    -3.705838    -2.220339
 H     2.046441    -2.952592    -3.352262
 H     5.194991    -4.394447    -0.811010
 H     4.295210    -4.004096    -3.094087
 S     3.400283    -1.762767     2.859718
 C     1.817012    -1.891509     2.279042
 C    -5.638531    -2.963699     0.593301
 C    -4.437828    -2.534232     1.148462
 C    -3.312241    -2.362961     0.341251
 C    -3.391590    -2.646332    -1.023332
 C    -4.592317    -3.074314    -1.580489
 C    -5.718929    -3.228099    -0.773315
 H    -6.513852    -3.093884     1.224215
 H    -2.496671    -2.525008    -1.625015
 H    -4.651639    -3.294708    -2.643448
 H    -6.657582    -3.562053    -1.207985
 O    -2.021230    -1.534337     2.147584
 C    -2.035138    -1.835734     0.933472
 O    -1.051918    -1.698620     0.134595
 P     0.659701     1.581223    -0.558305
 C     0.036568     3.276364    -0.523108
 C     2.457226     1.639444    -0.548478
 C     0.170164     0.718562    -2.062587
 C    -1.262910     3.533838    -0.974546
 C     0.786428     4.298279     0.070443
 C     3.178677     2.573363    -1.305468
 C     3.124558     0.623852     0.137337
 C     1.100963     0.481551    -3.079809
 C    -1.147687     0.260916    -2.188426
 C    -1.798049     4.809598    -0.841542
 H    -1.869258     2.741451    -1.400047
 C     0.244145     5.573141     0.193925
 H     1.789149     4.097764     0.435949
 C     4.564766     2.486935    -1.354334
 H     2.661309     3.357991    -1.851859
 C     4.511414     0.541717     0.082545
 H     2.569255    -0.104876     0.715761
 C     0.707748    -0.192195    -4.230099
 H     2.132081     0.798801    -2.964449
 C    -1.530169    -0.402080    -3.349003
 H    -1.867186     0.401540    -1.386622
 C    -1.045559     5.829235    -0.263345
 H    -2.808641     5.003521    -1.188327
 H     0.829354     6.364520     0.652873
 C     5.228693     1.472822    -0.661545
 H     5.129549     3.211209    -1.934417
 H     5.003949    -0.257250     0.628464
 C    -0.607320    -0.629918    -4.366513
 H     1.433812    -0.384926    -5.014321
 H    -2.552778    -0.754858    -3.444994
 C     1.420292     0.970829     3.526193
 H     1.895225     1.483941     4.372386
 H     2.222848     0.795705     2.803824
 H     0.881763     2.799201     2.537416
 H    -0.272127     2.291799     3.752411
 H    -4.346318    -2.317519     2.208359
 O    -3.524260     1.311913    -0.331121
 C    -4.110941     1.139435     0.964243
 C    -4.844240     0.772375    -0.247449
 H    -3.654844     0.331954     1.537604
 H    -5.628889     1.437097    -0.610654
 H    -4.937846    -0.273877    -0.531189
 C    -4.411981     2.402269     1.715107
 H    -5.104247     2.201862     2.540203
 H    -3.496882     2.828982     2.140137
 H    -4.862350     3.148413     1.052631
 H    -1.467827     6.825176    -0.163076
 H    -0.910664    -1.159981    -5.265189
 H     6.312481     1.411399    -0.707047
89
TS1_3b_PA/PO_E(PBE1)/TZVP/PCM=-2639.14532436
 C     0.111924    -1.295894    -3.428281
 C    -2.174404    -0.073404    -3.218024
 C    -1.686463     1.072041    -2.344837
 H     0.344556    -0.492199    -4.137490
 H     0.448959    -2.238314    -3.871308
 H    -0.694616     1.381625    -2.691388
 H    -2.348904     1.936510    -2.500300
 N    -1.510493     0.822011    -0.909649
 H    -1.072825     1.713971    -0.482111
 N     0.905249    -1.056542    -2.243202
 H     1.300635    -0.131938    -2.086622
 N     2.073328    -1.563384    -0.388293
 H     2.446911    -0.622811    -0.581838
 C     2.472325    -2.090301     0.841402
 C     3.517735    -1.409014     1.486306
 C     1.861079    -3.166338     1.496642
 C     3.927346    -1.782302     2.758742
 H     4.010172    -0.583051     0.979693
 C     2.285749    -3.529720     2.770627
 H     1.068745    -3.710946     1.001068
 C     3.310664    -2.845148     3.416532
 H     4.738080    -1.236554     3.233868
 H     1.796887    -4.365703     3.264419
 H     3.631978    -3.140177     4.411279
 S     0.622108    -3.591149    -1.476168
 C     1.217969    -2.020273    -1.348259
 P    -2.625856     0.258289     0.149795
 C    -4.044515     1.356742     0.377827
 C    -3.243908    -1.381002    -0.271050
 C    -1.740087     0.168953     1.712000
 C    -5.288989     0.901598     0.830969
 C    -3.829817     2.724241     0.158681
 C    -4.397437    -1.545298    -1.049722
 C    -2.498671    -2.498897     0.117098
 C    -2.397073     0.452291     2.912839
 C    -0.397603    -0.228237     1.715370
 C    -6.320391     1.808981     1.045466
 H    -5.450022    -0.156712     1.016364
 C    -4.871037     3.621272     0.375172
 H    -2.845234     3.086778    -0.139816
 C    -4.794145    -2.818780    -1.435521
 H    -4.977918    -0.680967    -1.359452
 C    -2.897743    -3.769598    -0.281648
 H    -1.592952    -2.383305     0.703522
 C    -1.709035     0.333998     4.114660
 H    -3.432948     0.778183     2.908054
 C     0.282418    -0.344812     2.923498
 H     0.111052    -0.436915     0.778864
 C    -6.112776     3.166728     0.811226
 H    -7.286032     1.455796     1.395564
 H    -4.706373     4.681556     0.207439
 C    -4.043120    -3.929845    -1.053675
 H    -5.686347    -2.944405    -2.041930
 H    -2.292872    -4.626721    -0.005135
 C    -0.374322    -0.064134     4.118870
 H    -2.215026     0.560855     5.048555
 H     1.322281    -0.655920     2.925441
 C    -1.396475    -1.384929    -3.172207
 H    -1.831670    -2.051464    -3.927264
 H    -1.539054    -1.892974    -2.216817
 H    -3.228847    -0.284687    -3.002703
 H    -2.160698     0.319366    -4.245011
 O    -0.684839     3.156381    -0.037804
 C     0.462604     3.526674    -0.771801
 C     1.043376     2.876453     0.384710
 H     0.601072     2.977141    -1.712637
 H     1.156088     3.443783     1.298102
 H     1.054708     1.800022     0.420494
 O     3.044541     2.813700     0.144842
 C     3.365857     1.811152    -0.552169
 C     4.834888     1.493479    -0.637041
 O     2.563387     1.043353    -1.151112
 C     5.760198     2.226721     0.108240
 C     5.276940     0.444427    -1.445661
 C     7.112547     1.910136     0.049422
 H     5.394357     3.039426     0.727655
 C     6.629439     0.127361    -1.504785
 H     4.543868    -0.112628    -2.021069
 C     7.548543     0.859565    -0.756251
 H     7.829880     2.481237     0.633098
 H     6.967745    -0.692059    -2.133259
 H     8.605785     0.610898    -0.800159
 C     0.656528     5.009809    -0.950772
 H     0.514569     5.525289     0.004712
 H     1.666562     5.218544    -1.318716
 H    -0.069975     5.408433    -1.667599
 H    -6.921345     3.873249     0.976973
 H    -4.349875    -4.923393    -1.367672
 H     0.160762    -0.155016     5.059923
89
INT3_3b_PA/PO_E(PBE1)/TZVP/PCM=-2639.19469744
 C     0.932726     0.693506    -3.030122
 C    -1.629014     1.291318    -3.139804
 C    -1.520955     2.033262    -1.803828
 H     1.142563     1.770128    -3.041675
 H     1.684338     0.199262    -3.649473
 H    -0.682168     2.738167    -1.876131
 H    -2.414476     2.671452    -1.702768
 N    -1.289234     1.248495    -0.597325
 H    -0.919818     2.694693     0.472320
 N     1.115177     0.218348    -1.672124
 H     0.421072     0.607879    -1.014829
 N     1.421221    -1.290641    -0.039508
 H     1.494634    -0.456136     0.539470
 C     1.584793    -2.487109     0.672082
 C     2.204190    -2.410750     1.924134
 C     1.073209    -3.711664     0.233101
 C     2.305958    -3.540902     2.726274
 H     2.585871    -1.452575     2.265421
 C     1.185981    -4.835617     1.041978
 H     0.599328    -3.778377    -0.737688
 C     1.798124    -4.761398     2.291460
 H     2.790619    -3.463820     3.696220
 H     0.784594    -5.781981     0.689069
 H     1.882580    -5.646768     2.915343
 S     1.981598    -2.181643    -2.528634
 C     1.491500    -1.053361    -1.388150
 P    -2.389406     0.272127     0.033700
 C    -3.936961     1.115723     0.475617
 C    -2.886510    -1.169594    -0.960965
 C    -1.659727    -0.415602     1.534518
 C    -4.280770     1.339993     1.811720
 C    -4.738780     1.654719    -0.541078
 C    -4.214110    -1.513647    -1.231237
 C    -1.852704    -1.972352    -1.457783
 C    -1.881605    -1.749158     1.892966
 C    -0.842076     0.394405     2.331403
 C    -5.413304     2.084550     2.126529
 H    -3.660253     0.931879     2.604194
 C    -5.868901     2.398521    -0.221130
 H    -4.487690     1.481187    -1.584548
 C    -4.497179    -2.631902    -2.011682
 H    -5.026201    -0.915358    -0.830284
 C    -2.137738    -3.086257    -2.236504
 H    -0.822461    -1.729905    -1.223091
 C    -1.280467    -2.272299     3.032263
 H    -2.501443    -2.385501     1.269357
 C    -0.246435    -0.137228     3.469404
 H    -0.662491     1.429633     2.058483
 C    -6.206857     2.613817     1.113065
 H    -5.675423     2.251454     3.167392
 H    -6.485873     2.811193    -1.014277
 C    -3.462621    -3.413123    -2.519284
 H    -5.530740    -2.892772    -2.221620
 H    -1.319911    -3.686031    -2.625929
 C    -0.461312    -1.468124     3.818028
 H    -1.426091    -3.317457     3.286962
 H     0.405800     0.488210     4.071727
 C    -0.461872     0.383764    -3.581569
 H    -0.409143     0.415649    -4.676931
 H    -0.673378    -0.660645    -3.333051
 H    -2.550788     0.693536    -3.152756
 H    -1.774131     2.076151    -3.895331
 O    -0.497624     3.480607     0.897832
 C     0.827177     3.501889     0.419468
 C     1.791511     3.462327     1.605785
 H     1.023021     2.593331    -0.168148
 H     1.934621     4.449674     2.051369
 H     1.434340     2.759972     2.359679
 O     3.088690     3.057038     1.141088
 C     3.258161     1.735384     1.016923
 C     4.476471     1.370881     0.264677
 O     2.462490     0.927900     1.469439
 C     5.378130     2.340887    -0.184195
 C     4.687359     0.023269    -0.040810
 C     6.487164     1.959333    -0.927838
 H     5.199445     3.384887     0.049519
 C     5.789364    -0.350885    -0.797690
 H     3.976728    -0.721408     0.300001
 C     6.690809     0.615562    -1.237948
 H     7.190267     2.711147    -1.274834
 H     5.934888    -1.396116    -1.052216
 H     7.552554     0.321910    -1.831242
 C     1.071890     4.723692    -0.450602
 H     0.832680     5.633562     0.111219
 H     2.118806     4.772081    -0.770748
 H     0.435407     4.700878    -1.340721
 H    -7.089708     3.195997     1.361825
 H    -3.688967    -4.281463    -3.131884
 H     0.026205    -1.885966     4.694022
96
INT2_3b_PA/CHO_E(PBE1)/TZVP/PCM=-2755.83120828
 C                 -1.78812900   -0.91833100   -3.80407800
 C                 -1.75387500    1.65312000   -3.24275400
 C                 -0.48299200    1.53000700   -2.41057100
 H                 -0.88135300   -0.75673200   -4.39838000
 H                 -2.43152000   -1.60960600   -4.35622800
 H                  0.23804500    0.87633700   -2.90808700
 H                 -0.01505400    2.52262200   -2.35578800
 N                 -0.60763900    0.96609100   -1.06260900
 H                  0.06737400    0.18927500   -0.93496700
 N                 -1.37654400   -1.56755100   -2.57821400
 H                 -0.41300200   -1.40029500   -2.26661300
 N                 -1.62171000   -2.62372700   -0.59731200
 H                 -0.59942600   -2.48010400   -0.52527700
 C                 -2.13197900   -3.29136700    0.52628400
 C                 -1.19216500   -3.97830900    1.31169100
 C                 -3.46301900   -3.23614700    0.95345800
 C                 -1.58008700   -4.59858000    2.49234600
 H                 -0.15667800   -4.00525600    0.98518900
 C                 -3.83620100   -3.86998200    2.13400000
 H                 -4.19463600   -2.71338400    0.35354900
 C                 -2.90719100   -4.55293400    2.91260300
 H                 -0.83716900   -5.13152200    3.08070900
 H                 -4.87580000   -3.82098500    2.44789600
 H                 -3.21255900   -5.04440400    3.83204600
 S                 -3.82836800   -2.52899800   -2.18250300
 C                 -2.21761300   -2.23558500   -1.76082200
 C                  5.25819800   -1.97742100   -2.37362500
 C                  3.91451200   -1.64845600   -2.22469200
 C                  3.19943500   -2.09858500   -1.11465600
 C                  3.83923200   -2.88482200   -0.15536900
 C                  5.18609600   -3.20221000   -0.29442600
 C                  5.89749300   -2.74903300   -1.40478100
 H                  5.80927900   -1.63287100   -3.24497000
 H                  3.25713000   -3.23588800    0.69109200
 H                  5.68272900   -3.80880700    0.45841400
 H                  6.94844900   -3.00226400   -1.51762800
 O                  1.26645000   -0.87291300   -1.73597100
 C                  1.74742000   -1.74708500   -0.94599900
 O                  1.10446800   -2.32324200   -0.04046500
 P                 -1.11884900    1.79502800    0.25517900
 C                 -0.73730900    3.54350300    0.06614600
 C                 -2.88911000    1.60223300    0.52404000
 C                 -0.31841100    1.07304300    1.69214000
 C                  0.61094400    3.92944700    0.07834900
 C                 -1.73574400    4.47623000   -0.23476300
 C                 -3.56447000    2.37607800    1.47761100
 C                 -3.54699400    0.56016400   -0.12732500
 C                 -0.46373200   -0.30855100    1.86902700
 C                  0.38474300    1.83800400    2.62601800
 C                  0.94217900    5.25621100   -0.17160400
 H                  1.39644100    3.20147400    0.28551000
 C                 -1.38949700    5.79924300   -0.48900900
 H                 -2.77647100    4.16986400   -0.27501500
 C                 -4.90491500    2.12337800    1.73772600
 H                 -3.04590800    3.16534500    2.01634200
 C                 -4.88955900    0.31052200    0.13920200
 H                 -3.01019500   -0.06406700   -0.83125900
 C                  0.12862900   -0.92728600    2.96252400
 H                 -1.02777500   -0.90614400    1.16075700
 C                  0.96504700    1.20978500    3.72184600
 H                  0.49533500    2.90883200    2.49374400
 C                 -0.05377000    6.18982200   -0.45128900
 H                  1.98544600    5.55733900   -0.15152000
 H                 -2.16490200    6.52327000   -0.72112300
 C                 -5.56811600    1.09548000    1.06513800
 H                 -5.43350700    2.72453400    2.47188900
 H                 -5.38071800   -0.50497700   -0.38392400
 C                  0.84346900   -0.16857500    3.88574100
 H                  0.02091600   -2.00077600    3.07886800
 H                  1.52160900    1.79944800    4.44421100
 C                 -2.55699300    0.38932400   -3.58530700
 H                 -3.12489700    0.60073000   -4.50036000
 H                 -3.31570300    0.18806800   -2.82566100
 H                 -2.42914200    2.38057500   -2.76986900
 H                 -1.42527300    2.12983400   -4.17723900
 H                  3.39506900   -1.04317900   -2.96110300
 H                  0.21287400    7.22426100   -0.64938100
 H                  1.30632800   -0.65279800    4.74109500
 H                 -6.61619800    0.90228700    1.27594100
 C                  4.96368400    1.46187200   -0.60888700
 C                  5.84469800    1.50444500    0.63692200
 C                  5.61796400    0.25907100    1.48895900
 C                  3.14929000    0.59005100    1.00905500
 C                  3.52181700    1.20293900   -0.26938000
 H                  5.04147600    2.39865100   -1.17678300
 H                  6.89706300    1.57655600    0.33875600
 H                  6.33096300    0.22351400    2.32133100
 H                  5.80609100   -0.62846600    0.86999900
 C                  4.18887100    0.19261100    2.02970400
 H                  3.96348300   -0.82283700    2.37514200
 H                  5.61180800    2.40384500    1.22098700
 H                  5.29672400    0.65373500   -1.27254900
 H                  2.83805100    1.05927400   -1.10661500
 H                  2.20314100    0.05440500    1.05879100
 H                  4.07260400    0.85382900    2.89859900
 O                  2.98610800    2.00270600    0.79414300
96
TS1_3b_PA/CHO_E(PBE1)/TZVP/PCM=-2755.79506487
 C                 -0.14649900   -2.04685000   -3.33539200
 C                 -1.57488600    0.12472300   -3.36545800
 C                 -0.85691400    0.91709500   -2.28231600
 H                  0.45179200   -1.60453100   -4.14127000
 H                 -0.27710500   -3.11119000   -3.56052900
 H                  0.22145600    0.74628800   -2.36310800
 H                 -1.01803700    1.98985300   -2.46884600
 N                 -1.17285700    0.58913400   -0.88848800
 H                 -0.50488700    1.15546000   -0.25486400
 N                  0.64118800   -1.93692600   -2.12756200
 H                  1.44220100   -1.30964100   -2.12191200
 N                  1.36756100   -2.42792200   -0.05659600
 H                  2.04339900   -1.69671700   -0.32667900
 C                  1.54543100   -2.90702100    1.24472800
 C                  2.50501700   -2.22260700    2.01106000
 C                  0.86102200   -3.98397600    1.82152200
 C                  2.74736400   -2.58595600    3.32742100
 H                  3.05622100   -1.39456600    1.56861200
 C                  1.11781000   -4.33371100    3.14535000
 H                  0.13609500   -4.53105800    1.23499300
 C                  2.04862600   -3.64079700    3.91265700
 H                  3.49196200   -2.03666800    3.89782300
 H                  0.57422900   -5.17083400    3.57612600
 H                  2.23740800   -3.92480400    4.94403200
 S                 -0.83218000   -3.79033600   -0.91485900
 C                  0.44272800   -2.68861600   -1.02285800
 P                 -2.63574400    0.61379700   -0.14961400
 C                 -3.42960300    2.23999600   -0.12057700
 C                 -3.81078300   -0.56094000   -0.84702100
 C                 -2.24363700    0.17465000    1.55042200
 C                 -4.81666200    2.40613800   -0.02774200
 C                 -2.58251300    3.35640600   -0.10400100
 C                 -4.66534800   -0.18996900   -1.89372200
 C                 -3.80305200   -1.88092300   -0.38573400
 C                 -2.86071400    0.83990400    2.61340200
 C                 -1.28568500   -0.81705100    1.79433900
 C                 -5.35535900    3.68532400    0.05772200
 H                 -5.47221900    1.54018100   -0.01801000
 C                 -3.13424000    4.63068500   -0.02035300
 H                 -1.49976900    3.21992000   -0.10545300
 C                 -5.49832200   -1.13653400   -2.47517300
 H                 -4.67541400    0.83423600   -2.25538500
 C                 -4.63640900   -2.82379000   -0.97792600
 H                 -3.13101300   -2.18325700    0.41016100
 C                 -2.51488800    0.51284900    3.91952800
 H                 -3.58905700    1.62214800    2.42229500
 C                 -0.94445500   -1.13564000    3.10443400
 H                 -0.80647600   -1.32934800    0.96621300
 C                 -4.51491700    4.79647500    0.05355700
 H                 -6.43158200    3.81400700    0.12855600
 H                 -2.47934800    5.49705600   -0.00536200
 C                 -5.48123100   -2.45393800   -2.01884900
 H                 -6.15747700   -0.84799500   -3.28868000
 H                 -4.60807400   -3.85167500   -0.63077600
 C                 -1.55733900   -0.46895300    4.16284500
 H                 -2.98591400    1.03486300    4.74736800
 H                 -0.19709700   -1.90038200    3.29089000
 C                 -1.52772900   -1.39593500   -3.27163900
 H                 -2.11815500   -1.79947700   -4.10476000
 H                 -2.01670000   -1.74624400   -2.36056900
 H                 -2.62620900    0.43486300   -3.41080200
 H                 -1.13417900    0.44888200   -4.31934700
 O                  3.68478700    0.60143700    0.58160900
 C                  3.78466800    0.21097100   -0.62221600
 C                  5.05537800    0.55910400   -1.34079700
 O                  2.90481900   -0.43132500   -1.25064700
 C                  6.02151100    1.35561300   -0.72344300
 C                  5.27202800    0.09155000   -2.63775000
 C                  7.19124400    1.68469600   -1.39899400
 H                  5.83557600    1.70311700    0.28782600
 C                  6.44241900    0.41795400   -3.31280300
 H                  4.50839900   -0.52844600   -3.09652900
 C                  7.40291700    1.21625000   -2.69430600
 H                  7.94105700    2.30594300   -0.91618100
 H                  6.60897900    0.05007300   -4.32188700
 H                  8.31822000    1.47223400   -3.22184800
 C                  2.30949500    3.60541100    0.49579100
 C                  2.23359900    3.84715800    2.00059600
 C                  2.76761200    2.63991200    2.76739300
 C                  1.76668100    1.18008000    0.99038400
 C                  1.59921300    2.32609400    0.10018600
 H                  1.86016600    4.44045100   -0.05722900
 H                  2.80111100    4.74768800    2.26471900
 H                  2.75455800    2.83006100    3.84737000
 H                  3.81126300    2.46076000    2.48091000
 C                  1.95905100    1.38231700    2.46039000
 H                  2.43990100    0.49002600    2.87084300
 H                  1.18734300    4.02619100    2.27881900
 H                  3.35751000    3.52574200    0.17628300
 H                  1.74194200    2.10098800   -0.96698600
 H                  1.39527000    0.23139600    0.62957100
 H                  0.96287700    1.44038200    2.91343300
 O                  0.27328000    2.23217200    0.54672700
 H                 -6.12772300   -3.19435300   -2.48135900
 H                 -4.93883600    5.79483200    0.11768900
 H                 -1.28271200   -0.71520200    5.18485200
96
INT3_3b_PA/CHO_E(PBE1)/TZVP/PCM=-2755,84588853
 C                 -0.30495400   -2.41622300   -3.13555600
 C                 -1.91308200   -0.39258800   -3.32543600
 C                 -1.15558500    0.60780700   -2.45171900
 H                  0.19071500   -2.01590000   -4.02879800
 H                 -0.34351300   -3.50534600   -3.23217800
 H                 -0.08005400    0.51509100   -2.66323600
 H                 -1.42908300    1.61706000   -2.80496800
 N                 -1.29915700    0.50049000   -1.01361200
 H                 -0.40602800    1.88575100   -0.46567200
 N                  0.55562700   -2.11545700   -2.01154400
 H                  1.12629300   -1.28073000   -2.06490400
 N                  1.46629700   -2.29078800    0.03725600
 H                  2.04253600   -1.55219400   -0.35808300
 C                  1.75598500   -2.55251200    1.37822200
 C                  2.74734500   -1.74087600    1.95579600
 C                  1.13188600   -3.51993100    2.17454600
 C                  3.09585900   -1.88036800    3.29095100
 H                  3.24394300   -0.98514600    1.35258000
 C                  1.49251400   -3.64671400    3.51298400
 H                  0.37489500   -4.15688000    1.73824000
 C                  2.46602900   -2.83521800    4.08678500
 H                  3.86444100   -1.23544600    3.70851800
 H                  0.99340400   -4.40188000    4.11450400
 H                  2.73524800   -2.94741100    5.13287300
 S                 -0.49135400   -4.08456100   -0.56582500
 C                  0.53916200   -2.78832700   -0.84198200
 P                 -2.64562200    0.48154600   -0.17246700
 C                 -3.71353900    1.95762400   -0.30596200
 C                 -3.78078100   -0.92422200   -0.42921200
 C                 -2.11297000    0.39580000    1.55617600
 C                 -5.06790300    1.94974000    0.05131500
 C                 -3.12225600    3.14999300   -0.73898200
 C                 -4.79485900   -0.87151400   -1.39387600
 C                 -3.53470400   -2.12708000    0.23965900
 C                 -2.81184300    1.04845600    2.57400600
 C                 -0.97262100   -0.35356300    1.86437800
 C                 -5.82128100    3.11605500   -0.02971000
 H                 -5.53373700    1.02862100    0.39094100
 C                 -3.88325800    4.31243100   -0.82281500
 H                 -2.06281500    3.17790400   -0.98034500
 C                 -5.54868300   -2.00291700   -1.68147800
 H                 -4.99362800    0.05622000   -1.92377000
 C                 -4.28767100   -3.25907200   -0.05463000
 H                 -2.73673500   -2.19186500    0.97244100
 C                 -2.36966700    0.95227400    3.88991300
 H                 -3.68733900    1.64632900    2.33895800
 C                 -0.53732900   -0.45198800    3.18196100
 H                 -0.43025200   -0.84471800    1.06346400
 C                 -5.23010700    4.29737200   -0.47231400
 H                 -6.87095800    3.10180800    0.25071200
 H                 -3.41780700    5.23457300   -1.15938400
 C                 -5.29426800   -3.19886700   -1.01275800
 H                 -6.33242500   -1.95287800   -2.43236700
 H                 -4.07133500   -4.19179100    0.45719800
 C                 -1.23595700    0.20309800    4.19357300
 H                 -2.90959200    1.46979600    4.67807600
 H                  0.34612800   -1.03858500    3.41388400
 C                 -1.72822900   -1.87367100   -3.01391300
 H                 -2.36051300   -2.44664900   -3.70491100
 H                 -2.09050000   -2.10866700   -2.01078000
 H                 -2.98599600   -0.16505800   -3.27262500
 H                 -1.61928200   -0.19879300   -4.36837100
 O                  3.37367400    1.34895200    0.04865600
 C                  3.65153500    0.51913200   -0.94716500
 C                  5.09223700    0.48013500   -1.28152600
 O                  2.81455400   -0.16843700   -1.51932100
 C                  6.01691400    1.31895700   -0.65270500
 C                  5.51595100   -0.42756300   -2.25530500
 C                  7.35967700    1.24603800   -1.00073100
 H                  5.67593800    2.02010800    0.10145000
 C                  6.85946300   -0.49806900   -2.59786900
 H                  4.77780500   -1.06763500   -2.72791900
 C                  7.78102800    0.33873200   -1.97111400
 H                  8.08034000    1.89727300   -0.51477400
 H                  7.19021900   -1.20537200   -3.35268700
 H                  8.83241000    0.28357700   -2.23974300
 C                  2.07706200    3.97759800   -0.32829000
 C                  1.98688800    4.41424600    1.13210000
 C                  2.59659600    3.36197000    2.05623600
 C                  1.97982500    1.56526400    0.39589200
 C                  1.40409100    2.62956000   -0.54892100
 H                  1.59588300    4.71133100   -0.98488000
 H                  2.48920300    5.37960200    1.26871000
 H                  2.49119300    3.66416200    3.10496600
 H                  3.67487300    3.28011200    1.85941100
 C                  1.93536600    2.00193800    1.84603500
 H                  2.38954000    1.22814800    2.47547900
 H                  0.93096900    4.55844700    1.39109800
 H                  3.12904800    3.90409000   -0.63504100
 H                  1.58104500    2.29637300   -1.58564400
 H                  1.43840200    0.62658900    0.24975600
 H                  0.87582800    2.05565000    2.11918700
 O                  0.03506400    2.76630600   -0.28851000
 H                 -5.87820900   -4.08531700   -1.24457700
 H                 -5.82034000    5.20732900   -0.53945900
 H                 -0.89305800    0.13018800    5.22222300
71
INT1_5c_E(PBE1)/TZVP/PCM=-1930.06750231
 C     1.343291     3.789365     0.109070
 C     1.340129     2.862031    -0.935378
 C     2.402700     2.842488    -1.840098
 C     3.461640     3.732783    -1.697317
 C     3.462301     4.653170    -0.650675
 C     2.400113     4.682513     0.251262
 C     0.219965     1.860353    -1.062183
 O     0.250936     1.073543    -2.038748
 O    -0.653402     1.880086    -0.142905
 N    -1.665903    -0.163858     1.143363
 P    -1.198809     0.042051     2.645551
 C    -2.570935    -1.227664     0.706754
 C    -2.413289    -1.513229    -0.813423
 N    -1.075046    -1.277666    -1.289773
 C    -0.022594    -1.919518    -0.704409
 N     1.192911    -1.388386    -1.015786
 H    -2.638210    -2.579771    -0.929820
 H    -2.323822    -2.137320     1.256540
 H    -3.612271    -0.958567     0.914955
 H    -0.862861    -0.379046    -1.740217
 H     1.203483    -0.554270    -1.600147
 H     2.372684     2.119777    -2.649569
 H     2.396562     5.405135     1.063380
 H     4.287866     3.712290    -2.403288
 C    -3.412461    -0.729738    -1.636205
 H     4.289440     5.349682    -0.539752
 H    -1.355182     0.605559     0.468519
 C    -4.483918    -1.396685    -2.230886
 C    -5.441554    -0.699977    -2.962331
 C    -5.334306     0.679309    -3.109100
 C    -4.266651     1.352197    -2.520606
 C    -3.311030     0.657252    -1.786164
 H    -4.565253    -2.476381    -2.125079
 H    -6.267037    -1.237098    -3.421832
 H    -6.077039     1.227393    -3.682593
 H    -4.172024     2.428776    -2.633780
 H    -2.484502     1.204702    -1.337355
 H     0.502050     3.790556     0.795911
 C     4.131098    -3.818215    -0.914678
 H     4.048029    -4.150235     0.131042
 H     4.380071    -4.709195    -1.503492
 C     2.791323    -3.243908    -1.367991
 H     2.835100    -2.986169    -2.435817
 H     1.983239    -3.971818    -1.241066
 C     3.548960    -0.940068    -0.698010
 H     3.291773    -0.041455    -0.122128
 H     3.621586    -0.619505    -1.748196
 C     4.890888    -1.510270    -0.248260
 H     4.842002    -1.745332     0.825473
 H     5.677002    -0.754933    -0.366579
 C     5.244272    -2.778038    -1.023124
 H     6.193827    -3.191544    -0.661605
 H     5.395449    -2.520690    -2.081569
 C     2.436747    -1.979573    -0.583217
 H     2.325388    -2.265742     0.474089
 O    -0.161576    -2.889140     0.055920
 O    -1.168123    -1.317497     3.452953
 O     0.174213     0.801450     2.743020
 O    -2.185253     0.929115     3.497632
 C     1.315343     0.539726     1.898037
 H     1.681794     1.508390     1.561550
 H     2.067944     0.029301     2.503139
 H     1.039108    -0.065776     1.032850
 C    -0.181281    -2.335579     3.161865
 H     0.780349    -2.028533     3.582891
 H    -0.531527    -3.233485     3.670517
 H    -0.103568    -2.520462     2.083893
 C    -1.881949     1.274645     4.857257
 H    -2.735310     1.848498     5.217083
 H    -1.758133     0.369913     5.457694
 H    -0.976776     1.885288     4.892349
 81
INT2_5c_PA/PO_E(PBE1)/TZVP/PCM=-2123.03181479
 C    -3.226453     3.175910     0.259277
 C    -1.952949     3.053035     0.818082
 C    -1.694591     3.622019     2.065283
 C    -2.699023     4.296782     2.752131
 C    -3.970654     4.409472     2.193301
 C    -4.232374     3.850113     0.943394
 C    -0.879369     2.271923     0.095012
 O     0.240410     2.163898     0.665897
 O    -1.205739     1.750515    -1.003750
 N    -0.055524    -2.597023     0.076752
 P     0.893693    -2.941921     1.310524
 C     0.277645    -2.811183    -1.333856
 C    -0.102529    -1.595536    -2.183335
 N     0.428979    -0.386218    -1.607186
 C     1.777429    -0.156367    -1.626741
 N     2.141600     1.037221    -1.099576
 H     0.386819    -1.777098    -3.153625
 H     1.355078    -2.938727    -1.428117
 H    -0.207071    -3.719507    -1.706146
 H    -0.205320     0.410869    -1.402359
 H     1.438465     1.568299    -0.561433
 H    -0.694187     3.519630     2.475171
 H    -5.221913     3.944446     0.502523
 H    -2.492157     4.738056     3.724116
 C    -1.593931    -1.444664    -2.436387
 H    -4.756177     4.936250     2.729424
 H    -0.947468    -2.122431     0.314815
 C    -2.054697    -0.291927    -3.082179
 C    -3.403075    -0.127211    -3.371664
 C    -4.321425    -1.117809    -3.030928
 C    -3.876668    -2.267164    -2.387835
 C    -2.524869    -2.425011    -2.087996
 H    -1.352183     0.495113    -3.335447
 H    -3.736553     0.781422    -3.864941
 H    -5.375928    -0.991209    -3.260662
 H    -4.581150    -3.046258    -2.108623
 H    -2.212975    -3.326556    -1.569195
 H    -3.400086     2.731711    -0.716438
 C     5.018873     3.478908    -1.480615
 H     5.638049     2.929137    -2.204814
 H     5.037760     4.531151    -1.789328
 C     3.590234     2.943275    -1.532154
 H     2.943432     3.548717    -0.880136
 H     3.177368     3.020922    -2.544360
 C     4.137217     1.329461     0.317200
 H     4.117770     0.268364     0.597946
 H     3.509940     1.869612     1.041943
 C     5.565543     1.866028     0.368655
 H     6.202550     1.257466    -0.290108
 H     5.974461     1.763519     1.381777
 C     5.622688     3.321696    -0.087501
 H     6.657717     3.685054    -0.074817
 H     5.059702     3.944595     0.622697
 C     3.511767     1.486606    -1.072517
 H     4.063271     0.852383    -1.776852
 O     2.582902    -0.999056    -2.064428
 O     2.287425    -3.484256     0.823610
 O     1.060914    -1.767165     2.342672
 O     0.284722    -4.115242     2.168673
 C     1.165494    -0.367591     1.956269
 H     0.671313     0.201256     2.740155
 H     2.219294    -0.097012     1.900396
 H     0.681304    -0.185473     0.998533
 C     3.420934    -2.632490     0.518607
 H     3.653701    -2.015709     1.389989
 H     4.244882    -3.318464     0.325284
 H     3.218870    -2.021219    -0.368810
 C     0.874290    -4.484960     3.425078
 H     0.296407    -5.334797     3.786236
 H     1.917408    -4.777627     3.279119
 H     0.804535    -3.652989     4.129062
 O    -2.344797    -1.411165     1.181975
 C    -3.155203    -0.318291     0.691291
 C    -2.350762    -0.165711     1.897944
 H    -2.758285     0.137265    -0.214729
 H    -2.834571    -0.216455     2.872579
 H    -1.432380     0.412091     1.853269
 C    -4.636781    -0.514586     0.761004
 H    -5.131442     0.460858     0.694919
 H    -4.984515    -1.133489    -0.070888
 H    -4.923805    -0.990801     1.703971
 81
TS1_5c_PA/PO_E(PBE1)/TZVP/PCM=-2123.00051162
 C    -3.133560    -1.514357     2.831011
 C    -2.482954    -1.935004     1.670369
 C    -3.237788    -2.404181     0.593563
 C    -4.626509    -2.440917     0.669934
 C    -5.271983    -1.990541     1.820267
 C    -4.522931    -1.528458     2.901211
 C    -0.980476    -1.832940     1.555975
 O    -0.508835    -1.821699     0.386240
 O    -0.329822    -1.724479     2.628602
 N     2.363578     1.199151    -0.057022
 P     2.011529     2.510582     0.726439
 C     2.548859     1.216375    -1.506620
 C     1.993875    -0.054375    -2.162028
 N     0.644056    -0.334893    -1.732693
 C    -0.375087     0.532493    -2.013507
 N    -1.501766     0.301999    -1.273226
 H     1.954344     0.163822    -3.238534
 H     2.012202     2.051995    -1.962228
 H     3.606614     1.341708    -1.770041
 H     0.510508    -0.939238    -0.921930
 H    -1.496495    -0.550955    -0.709397
 H    -2.714493    -2.736831    -0.298269
 H    -5.025145    -1.183331     3.801342
 H    -5.207485    -2.815607    -0.169061
 C     2.836743    -1.303107    -1.964878
 H    -6.357297    -2.006484     1.876905
 H     2.907274     0.118934     0.774254
 C     2.279519    -2.550873    -2.271877
 C     3.009865    -3.721722    -2.105314
 C     4.319198    -3.669665    -1.632128
 C     4.885928    -2.436237    -1.329849
 C     4.150955    -1.263996    -1.494556
 H     1.253412    -2.593594    -2.624934
 H     2.552687    -4.678470    -2.342462
 H     4.891267    -4.583726    -1.498386
 H     5.904144    -2.380149    -0.954323
 H     4.613335    -0.318796    -1.229158
 H    -2.528058    -1.176096     3.666477
 C    -5.021590     0.566569    -2.721713
 H    -4.905570     1.460268    -3.352442
 H    -5.630030    -0.143111    -3.295674
 C    -3.646689    -0.032964    -2.437218
 H    -3.768487    -0.975213    -1.885019
 H    -3.120121    -0.270504    -3.369170
 C    -3.497706     1.335537    -0.321548
 H    -2.875472     2.062695     0.215546
 H    -3.608459     0.462541     0.336786
 C    -4.874666     1.925445    -0.615020
 H    -4.757951     2.861809    -1.180798
 H    -5.376568     2.186209     0.324735
 C    -5.729312     0.955539    -1.426123
 H    -6.709430     1.398518    -1.642028
 H    -5.910706     0.052121    -0.826316
 C    -2.774787     0.907037    -1.599969
 H    -2.541888     1.794834    -2.200143
 O    -0.264618     1.455785    -2.828567
 O     1.564144     3.757511    -0.157814
 O     0.961450     2.301134     1.909139
 O     3.252238     3.090999     1.528922
 C    -0.348480     1.736779     1.718075
 H    -0.502223     0.986858     2.496242
 H    -1.084170     2.536667     1.828742
 H    -0.455236     1.265709     0.736296
 C     0.259607     3.904070    -0.747193
 H    -0.498913     3.971780     0.037488
 H     0.292980     4.846179    -1.295114
 H     0.035806     3.086207    -1.439345
 C     3.101987     4.216880     2.399465
 H     4.095786     4.428829     2.794406
 H     2.732111     5.080460     1.839971
 H     2.417800     3.974125     3.216212
 O     3.186149    -0.600029     1.553695
 C     2.453736    -1.861889     1.407985
 C     1.677459    -0.928218     2.187298
 H     2.113917    -2.035119     0.391275
 H     1.781838    -0.867555     3.260354
 H     1.041712    -0.244367     1.658280
 C     3.145495    -3.022246     2.047411
 H     2.428703    -3.843638     2.144255
 H     3.980623    -3.356216     1.426313
 H     3.515232    -2.759791     3.043018
81
INT3_5c_PA/PO_E(PBE1)/TZVP/PCM=-2123.06510467
 C    -3.476632    -3.365746     1.842846
 C    -3.073989    -2.197470     1.190242
 C    -3.989154    -1.474706     0.420697
 C    -5.300603    -1.915567     0.306411
 C    -5.702047    -3.078567     0.961070
 C    -4.790665    -3.802058     1.727581
 C    -1.684220    -1.694289     1.279319
 O    -1.313791    -0.655572     0.751462
 O    -0.890769    -2.479941     1.996529
 N     2.554859     0.287428    -0.135693
 P     3.187217     1.291822     0.858289
 C     2.646968     0.470587    -1.575391
 C     1.416156    -0.115244    -2.279772
 N     0.189545     0.297636    -1.628183
 C    -0.184451     1.613629    -1.636555
 N    -1.128912     1.925906    -0.688959
 H     1.397842     0.321327    -3.286656
 H     2.686809     1.529579    -1.854468
 H     3.555785     0.012623    -1.988016
 H    -0.046565    -0.225672    -0.791960
 H    -1.554806     1.149869    -0.194321
 H    -3.654427    -0.575142    -0.086489
 H    -5.105279    -4.709495     2.234734
 H    -6.010730    -1.354918    -0.294426
 C     1.393307    -1.627911    -2.419382
 H    -6.728456    -3.423629     0.871546
 H     2.619639    -1.436599     0.589012
 C     0.202259    -2.245872    -2.820927
 C     0.127594    -3.624065    -2.980556
 C     1.249146    -4.416236    -2.743988
 C     2.436746    -3.813717    -2.345419
 C     2.508484    -2.431847    -2.182723
 H    -0.673336    -1.626789    -2.995659
 H    -0.808641    -4.081171    -3.290316
 H     1.194482    -5.494903    -2.863755
 H     3.315349    -4.419447    -2.141045
 H     3.437693    -1.996732    -1.832705
 H    -2.756412    -3.921633     2.433188
 C    -4.006977     4.297553    -1.487986
 H    -3.466311     5.023996    -2.111644
 H    -4.980395     4.138420    -1.967478
 C    -3.218050     2.991355    -1.448740
 H    -3.798155     2.229721    -0.903259
 H    -3.050289     2.603299    -2.460153
 C    -2.048132     3.756696     0.646156
 H    -1.062653     3.911938     1.102713
 H    -2.577471     3.024961     1.276309
 C    -2.840542     5.061372     0.607061
 H    -2.257748     5.818143     0.062183
 H    -2.981724     5.447861     1.623733
 C    -4.188254     4.875607    -0.086610
 H    -4.726663     5.830004    -0.132624
 H    -4.810143     4.191589     0.509644
 C    -1.866686     3.166941    -0.751381
 H    -1.250349     3.845408    -1.352382
 O     0.292098     2.446406    -2.408909
 O     3.472240     2.786546     0.333657
 O     2.373113     1.404173     2.235405
 O     4.629594     0.894625     1.402004
 C     0.958430     1.596962     2.253380
 H     0.558360     0.981425     3.061502
 H     0.739324     2.648362     2.462357
 H     0.500593     1.303195     1.306591
 C     2.410312     3.674669    -0.029687
 H     1.844320     3.972886     0.858805
 H     2.889971     4.557005    -0.456240
 H     1.741290     3.235499    -0.775595
 C     5.276483     1.668032     2.412912
 H     6.246660     1.198996     2.581609
 H     5.415754     2.698455     2.073869
 H     4.690471     1.651919     3.335683
 O     2.621341    -2.326705     1.014946
 C     1.309929    -2.820693     0.974063
 C     0.504687    -2.124836     2.068873
 H     0.829328    -2.598432     0.008596
 H     0.836709    -2.446610     3.058773
 H     0.607014    -1.044616     1.973054
 C     1.348610    -4.322761     1.166611
 H     0.336702    -4.739884     1.199522
 H     1.892494    -4.785202     0.339341
 H     1.864394    -4.566902     2.102552
88
INT2_5c_PA/CHO_E(PBE1)/TZVP/PCM=-2239.68575039
 N                  0.60106700   -2.40403600   -0.19608000
 P                  0.03531000   -2.61673100   -1.67299200
 C                  0.07747900   -3.01502600    1.02278500
 C                 -0.11267400   -1.96786200    2.13528800
 N                 -0.92564000   -0.87852500    1.66741500
 C                 -2.23159700   -1.11491100    1.33950800
 N                 -2.82747800   -0.12059100    0.62609400
 H                 -0.67869300   -2.49346400    2.91748000
 H                 -0.90408300   -3.44107400    0.81363600
 H                  0.73771600   -3.82764400    1.34059200
 H                 -0.49313900    0.00002400    1.34293400
 H                 -2.31247500    0.75274000    0.43144800
 C                  1.19852800   -1.49439300    2.74395900
 C                  1.43693600   -0.15057600    3.04539300
 C                  2.63135100    0.24277200    3.64630200
 C                  3.60710900   -0.69409200    3.96817900
 C                  3.37653700   -2.03785500    3.68300000
 C                  2.18636000   -2.42943600    3.07965600
 H                  0.70300200    0.60652100    2.79722600
 H                  2.79196100    1.29569900    3.86208900
 H                  4.53611900   -0.38401300    4.43883000
 H                  4.12232200   -2.78700200    3.93528100
 H                  2.02499000   -3.48693300    2.88867200
 C                 -6.37318600    1.02344000    1.42405100
 H                 -6.85543200    0.04830700    1.58837700
 H                 -6.76717600    1.69950200    2.19271200
 C                 -4.86276700    0.87068400    1.58090800
 H                 -4.37775600    1.85460100    1.50488800
 H                 -4.61020800    0.46389400    2.56725600
 C                 -4.64256500    0.46371500   -0.89172800
 H                 -4.24910300   -0.22936500   -1.64792100
 H                 -4.14496000    1.42911800   -1.06089900
 C                 -6.15320000    0.61965000   -1.04826600
 H                 -6.62942700   -0.36957400   -0.97461600
 H                 -6.39035700    1.00759400   -2.04671400
 C                 -6.73282700    1.53177500    0.03037400
 H                 -7.82144900    1.60959700   -0.08177400
 H                 -6.32723500    2.54557600   -0.09973900
 C                 -4.26624900   -0.03851400    0.50214900
 H                 -4.65557600   -1.05403400    0.64458800
 O                  2.81673700   -0.87496500   -0.69776700
 C                  3.85740500   -0.39789400    0.17044200
 C                  2.90099800    0.54784200   -0.41753700
 H                  3.71573700   -0.68231400    1.21230000
 H                  2.07705700    0.90340400    0.20192400
 O                  0.19061300    1.56525200    0.86017800
 C                 -0.45235900    2.41193000    0.16962300
 C                  0.26323100    3.70258400   -0.14700900
 O                 -1.60200100    2.25045200   -0.30137300
 C                  1.49485300    3.99426900    0.44232200
 C                 -0.29442300    4.60646800   -1.05162600
 C                  2.16682700    5.16982900    0.12273200
 H                  1.90646900    3.28452300    1.15382200
 C                  0.37759700    5.78002700   -1.37691300
 H                 -1.25842600    4.36169500   -1.48699800
 C                  1.61043800    6.06263700   -0.79164400
 H                  3.12381100    5.39369400    0.58765000
 H                 -0.05933500    6.47829500   -2.08640900
 H                  2.13540500    6.98039700   -1.04441600
 H                  1.46767300   -1.83438400   -0.14175500
 O                 -2.79622200   -2.18528300    1.62013300
 C                  3.26865400    1.40314800   -1.60676900
 C                  4.76464900    1.38661100   -1.92347400
 C                  5.35410000   -0.01635000   -1.81358500
 H                  2.92724700    2.42685100   -1.41787200
 H                  4.93723600    1.80260200   -2.92272900
 H                  6.40352900   -0.01908200   -2.12964600
 H                  4.81377700   -0.69848000   -2.48180300
 C                  5.25100900   -0.52951100   -0.37891500
 H                  5.57067600   -1.57724500   -0.31062300
 H                  5.28969600    2.04508300   -1.21701400
 H                  2.69371300    1.03729800   -2.46837900
 H                  5.92064800    0.04767600    0.27423000
 O                 -1.27594700   -3.48310900   -1.66504000
 O                  1.05643100   -3.45494800   -2.53471500
 O                 -0.15818600   -1.29110600   -2.49130800
 C                 -2.61800400   -2.95815900   -1.51131000
 H                 -2.72515200   -2.03623000   -2.08545900
 H                 -3.27234300   -3.72672800   -1.92172800
 H                 -2.83271500   -2.79019100   -0.45184100
 C                  0.87998100   -3.58850000   -3.95273300
 H                  0.95125600   -2.60937000   -4.43120000
 H                  1.68712600   -4.23571100   -4.29403800
 H                 -0.08635100   -4.05122100   -4.17094500
 C                 -0.54704800   -0.01313500   -1.90834200
 H                 -1.62226000    0.00564400   -1.74186300
 H                 -0.02394000    0.15111500   -0.96741100
 H                 -0.25912000    0.73829300   -2.64102900
88
TS1_5c_PA/CHO_E(PBE1)/TZVP/PCM=-2239.65381092
 C                  2.71306000   -2.74079300   -2.06997000
 C                  2.19780500   -2.56129300   -0.78558500
 C                  3.04848900   -2.67785600    0.31539600
 C                  4.39951500   -2.95756300    0.13575600
 C                  4.91413900   -3.10452000   -1.15118400
 C                  4.06822400   -2.99638600   -2.25380100
 C                  0.74379800   -2.19988500   -0.58627800
 O                  0.45255000   -1.65245200    0.51140600
 O                 -0.03975500   -2.44116900   -1.54159300
 N                 -1.95693400    1.67394800   -0.14068500
 P                 -1.54179300    2.45252100   -1.43244900
 C                 -1.94036800    2.32331000    1.16767200
 C                 -1.43369000    1.37716500    2.26374600
 N                 -0.19603200    0.73640700    1.89066200
 C                  0.95285900    1.46006500    1.73355500
 N                  1.94517200    0.76423400    1.09894500
 H                 -1.21520400    2.01938100    3.12839300
 H                 -1.26799300    3.18519800    1.17452900
 H                 -2.93499100    2.70358600    1.43230600
 H                 -0.24444400   -0.14580900    1.38147400
 H                  1.76134400   -0.22727600    0.93477000
 H                  2.62868200   -2.54667200    1.30860300
 H                  4.46729800   -3.11781800   -3.25760600
 H                  5.05375600   -3.05643600    0.99834100
 C                 -2.42127800    0.31120400    2.71168600
 H                  5.97171300   -3.31045400   -1.29433800
 H                 -2.80193000    0.43449700   -0.36681100
 C                 -1.95219100   -0.76570300    3.47426000
 C                 -2.81745300   -1.75503600    3.92581400
 C                 -4.17663500   -1.68743600    3.62734200
 C                 -4.65515600   -0.62322400    2.87090700
 C                 -3.78496900    0.36590200    2.41655800
 H                 -0.89101600   -0.82597000    3.69680600
 H                 -2.42794000   -2.58242100    4.51272600
 H                 -4.85534400   -2.45969000    3.97909000
 H                 -5.71130500   -0.56044400    2.62275300
 H                 -4.18659900    1.17433800    1.81431100
 H                  2.03058400   -2.67383500   -2.91196500
 C                  5.62179600    0.96010200    2.08963100
 H                  5.69785700    2.02891500    2.33821400
 H                  6.20253600    0.42157700    2.84861500
 C                  4.15842100    0.53080400    2.14719200
 H                  4.09218900   -0.55474400    1.98769600
 H                  3.72472000    0.73949600    3.13232000
 C                  3.92058300    1.02782300   -0.31535500
 H                  3.33245300    1.59701300   -1.04657300
 H                  3.83681500   -0.03206600   -0.59370800
 C                  5.38667400    1.45072700   -0.36333200
 H                  5.45879600    2.53551100   -0.19414900
 H                  5.79790000    1.26022600   -1.36216900
 C                  6.20755500    0.72509900    0.69950300
 H                  7.25381100    1.05309800    0.66341900
 H                  6.20244300   -0.35243000    0.48064500
 C                  3.31530400    1.22697200    1.07524900
 H                  3.27403400    2.29880900    1.30299000
 O                  1.06238900    2.63614300    2.09816700
 O                 -0.85265800    3.87364500   -1.21136500
 O                 -0.65813700    1.60608700   -2.45995100
 O                 -2.78580200    2.81696700   -2.35201900
 C                  0.56945500    0.95113200   -2.09003400
 H                  0.53534100   -0.06420100   -2.48945600
 H                  1.39940700    1.49717300   -2.54372800
 H                  0.69874200    0.90649100   -1.00562900
 C                  0.52119800    4.04190800   -0.82000400
 H                  1.18219700    3.64658200   -1.59637000
 H                  0.67059800    5.11883000   -0.73675700
 H                  0.72759200    3.56917500    0.14548500
 C                 -2.59300800    3.41047600   -3.63956800
 H                 -3.58916600    3.62924800   -4.02505100
 H                 -2.01872800    4.33646500   -3.54802500
 H                 -2.07825000    2.71163800   -4.30349800
 O                 -3.29529700   -0.47060300   -0.66132900
 C                 -2.55277200   -1.61380200   -0.12276400
 C                 -1.99695200   -1.28535900   -1.41877800
 H                 -1.95521700   -1.36060400    0.74585800
 H                 -1.25031400   -0.51250100   -1.44070800
 C                 -2.48750600   -1.91079400   -2.68460300
 C                 -3.10647200   -3.28315700   -2.43187200
 C                 -4.09741400   -3.24120100   -1.27114100
 H                 -1.63462000   -1.98615500   -3.36332100
 H                 -3.59412400   -3.64086100   -3.34555300
 H                 -4.57678900   -4.21812800   -1.14248000
 H                 -4.89632400   -2.52048400   -1.48938600
 C                 -3.39488300   -2.84685600    0.02622900
 H                 -4.10349600   -2.69038200    0.84609700
 H                 -2.29632200   -3.98440700   -2.19634800
 H                 -3.21609700   -1.22909300   -3.14045200
 H                 -2.70823900   -3.64421300    0.33902600
88
INT3_5c_PA/CHO_E(PBE1)/TZVP/PCM=-2239.71667808
 N                  0.06702300    2.26879400    0.82758700
 P                  0.82995400    3.30871900   -0.02598800
 C                  0.36174800    2.00656400    2.22327700
 C                  0.10764200    0.52864700    2.56221800
 N                  0.77414100   -0.34276800    1.61898400
 C                  2.14006900   -0.37626000    1.53377100
 N                  2.59260400   -0.96374100    0.37819900
 H                  0.56738800    0.34890900    3.54288200
 H                  1.41063700    2.20173000    2.47518800
 H                 -0.23555700    2.64528400    2.88690000
 H                  0.28720700   -0.46344900    0.73788200
 H                  1.90920700   -1.44442100   -0.19632500
 C                 -1.35871400    0.13035900    2.63541600
 C                 -1.74796600   -1.17818900    2.32514900
 C                 -3.08221000   -1.56853100    2.39057800
 C                 -4.05877800   -0.65768700    2.78181100
 C                 -3.68370000    0.64198700    3.10997400
 C                 -2.34963100    1.03124200    3.03528900
 H                 -0.99149000   -1.89828500    2.02827800
 H                 -3.35378300   -2.58745200    2.12703900
 H                 -5.10279300   -0.95515700    2.82757300
 H                 -4.43499800    1.36726600    3.40997900
 H                 -2.09264500    2.05720600    3.27675200
 C                  5.76968500   -3.06967200    0.21097200
 H                  6.39081800   -2.50975400    0.92495600
 H                  5.96051800   -4.13307000    0.39906500
 C                  4.29953700   -2.74518300    0.46756200
 H                  3.66731600   -3.37349800   -0.17966000
 H                  4.02151900   -2.97034500    1.50367000
 C                  4.41679300   -0.89362800   -1.23920500
 H                  4.22450000    0.17456400   -1.39804100
 H                  3.78616500   -1.43845100   -1.95887700
 C                  5.88438400   -1.22497600   -1.49676300
 H                  6.51324500   -0.59919500   -0.84682200
 H                  6.15308900   -0.97207100   -2.52957500
 C                  6.17964600   -2.69558800   -1.21107400
 H                  7.24374700   -2.90800100   -1.37040400
 H                  5.62322100   -3.32106800   -1.92458000
 C                  3.98899300   -1.27466600    0.17709400
 H                  4.53408100   -0.65594800    0.89931900
 O                 -2.62454900    2.44685900   -0.23207300
 C                 -2.99688800    1.10364400   -0.41798600
 C                 -1.97814000    0.43705100   -1.34705900
 H                 -2.98708500    0.55406300    0.53081000
 H                 -0.97970200    0.59847800   -0.93841200
 O                 -2.24869600   -0.98853900   -1.30990200
 C                 -1.24312300   -1.81204800   -1.06101900
 C                 -1.68644500   -3.20845300   -0.83732900
 O                 -0.07023000   -1.46550100   -0.99908400
 C                 -3.03679100   -3.56562400   -0.88654700
 C                 -0.71906800   -4.16872600   -0.53309000
 C                 -3.41169600   -4.87995500   -0.63643700
 H                 -3.77909800   -2.80836100   -1.11393500
 C                 -1.09822900   -5.48074400   -0.28112400
 H                  0.32253600   -3.86641700   -0.49053500
 C                 -2.44443800   -5.83680800   -0.33380600
 H                 -4.46061900   -5.15952700   -0.67433300
 H                 -0.34596800   -6.22629100   -0.04061100
 H                 -2.74151100   -6.86295300   -0.13535500
 H                 -1.75981900    2.43985400    0.23661000
 O                  2.88872700    0.08945900    2.39255000
 C                 -2.06300900    0.93844300   -2.77692400
 C                 -3.48506100    0.88422700   -3.32962700
 C                 -4.45066500    1.63321300   -2.41346200
 H                 -1.37066900    0.36630500   -3.40769200
 H                 -3.50481600    1.30592700   -4.34178400
 H                 -5.47170100    1.57869000   -2.81045600
 H                 -4.17345700    2.69418200   -2.37834000
 C                 -4.40190800    1.06351400   -0.99854000
 H                 -5.06288100    1.62101200   -0.32564700
 H                 -3.80169400   -0.16454500   -3.41838700
 H                 -1.71277600    1.97806100   -2.75979400
 H                 -4.74569100    0.02007100   -1.00404400
 O                  2.28083000    3.78989900    0.48014700
 O                  0.09595700    4.71144600   -0.18624600
 O                  0.97604700    2.87153500   -1.56228500
 C                  3.40296600    2.90290000    0.49385800
 H                  3.66912800    2.60785700   -0.52668800
 H                  4.22942200    3.46987500    0.92521400
 H                  3.21587500    2.01744600    1.10818900
 C                  0.59815000    5.70825900   -1.07637000
 H                  0.56507900    5.34602900   -2.10717600
 H                 -0.05617600    6.57375600   -0.96541400
 H                  1.62272600    5.97982500   -0.80626500
 C                  1.43523600    1.56761900   -1.92645200
 H                  2.39181300    1.67270300   -2.44636200
 H                  1.55464900    0.91816600   -1.05653400
 H                  0.70034600    1.12736000   -2.60162000
119
INT1_5e_E(PBE1)/TZVP/PCM=-2858.29150043
 N    -0.732115     0.315558     1.261471
 P    -1.214347     0.994299    -0.140953
 C    -0.212316     2.430782    -0.536643
 C    -0.295617     3.557669     0.291934
 C     0.676684     4.548308     0.240880
 C     1.713052     4.409074    -0.691832
 C     1.736792     3.369265    -1.628727
 C     0.780061     2.364642    -1.515539
 O     2.702257     5.350718    -0.678699
 C     3.918950     4.875641    -0.102548
 C    -0.270238     1.065113     2.419907
 C     0.865463     0.337316     3.155226
 N     1.847817    -0.172279     2.229204
 C     2.568111     0.691067     1.456742
 N     3.133750     0.085074     0.354141
 C    -1.055073    -0.262505    -1.402576
 C    -2.151358    -0.669449    -2.166275
 C    -2.015331    -1.697724    -3.092479
 C    -0.755282    -2.297019    -3.246647
 C     0.366322    -1.875316    -2.520464
 C     0.194920    -0.858529    -1.583893
 O    -0.632023    -3.303071    -4.165663
 C    -0.729102    -4.603152    -3.592127
 C    -2.928211     1.540581    -0.049044
 C    -3.413319     2.564097    -0.864582
 C    -4.755831     2.934156    -0.817414
 C    -5.596296     2.248787     0.071656
 C    -5.128407     1.231617     0.915985
 C    -3.782080     0.886146     0.840714
 O    -6.910858     2.623592     0.175300
 C    -7.767237     1.989941    -0.759664
 H     1.359267     1.108091     3.760898
 H     0.152853     2.016958     2.088766
 H    -1.092829     1.281278     3.116086
 H    -3.121508    -0.200602    -2.025249
 H    -0.592760    -5.310724    -4.412465
 H    -1.711029    -4.759342    -3.130876
 H     0.039274    -4.766444    -2.828796
 H     1.040180    -0.561642    -0.967359
 H    -2.736368     3.090623    -1.533475
 H    -3.382261     0.103386     1.481506
 H    -1.104489     3.648600     1.013678
 H     4.459501     5.755445     0.253510
 H     4.533497     4.357946    -0.849582
 H     3.715502     4.189787     0.727513
 H     0.818353     1.520255    -2.197054
 H     1.668279    -1.101965     1.821460
 H     3.060650    -0.928200     0.327731
 H    -8.776850     2.346693    -0.547253
 H    -7.737544     0.898274    -0.652056
 H    -7.500763     2.251320    -1.791395
 C     0.432745    -0.780725     4.082428
 C     1.384513    -1.319728     4.952931
 C     1.051839    -2.348110     5.824935
 C    -0.244991    -2.858638     5.837677
 C    -1.196188    -2.334759     4.970402
 C    -0.858582    -1.303187     4.097450
 H     2.398530    -0.927938     4.929217
 H     1.804737    -2.754014     6.495457
 H    -0.508272    -3.665853     6.515925
 H    -2.205352    -2.737608     4.959879
 H    -1.607272    -0.927317     3.407177
 C     6.764541     1.157192    -0.153446
 H     6.612142     2.239410    -0.285215
 H     7.664310     1.043248     0.462988
 C     5.554351     0.561251     0.559862
 H     5.734276    -0.504620     0.764319
 H     5.382322     1.051639     1.524381
 C     4.478397     0.080633    -1.670261
 H     3.573400     0.247688    -2.268221
 H     4.591279    -1.009444    -1.566325
 C     5.708780     0.645677    -2.377151
 H     5.546749     1.711172    -2.597885
 H     5.845070     0.148208    -3.345066
 C     6.965206     0.509422    -1.520701
 H     7.824893     0.954275    -2.036768
 H     7.196728    -0.556934    -1.383925
 C     4.283218     0.687529    -0.284745
 H     4.049845     1.754105    -0.388084
 O    -0.620242    -2.313049     1.117475
 C     0.398290    -2.945474     0.727162
 C     0.147078    -4.339322     0.202373
 O     1.586839    -2.531210     0.719182
 C    -1.159755    -4.807776     0.059588
 C     1.213835    -5.168691    -0.146610
 C    -1.398379    -6.086892    -0.431894
 H    -1.970474    -4.144857     0.344615
 C     0.978626    -6.447588    -0.642712
 H     2.222190    -4.789126    -0.011406
 C    -0.329260    -6.908342    -0.787869
 H    -2.418655    -6.447992    -0.537951
 H     1.814027    -7.089645    -0.910594
 H    -0.514624    -7.908702    -1.171194
 H    -0.610033    -0.746871     1.244149
 O     2.701287     1.891993     1.704880
 C    -6.061111     0.561398     1.881104
 H    -6.633332     1.300791     2.449362
 H    -6.788314    -0.075055     1.362967
 H    -5.507229    -0.070246     2.580577
 C    -5.289618     4.047633    -1.670374
 H    -5.749331     3.665791    -2.590655
 H    -6.055791     4.614685    -1.134429
 H    -4.487290     4.729356    -1.966159
 C     0.671230     5.710588     1.186928
 H     1.479347     5.612254     1.921318
 H     0.831637     6.655130     0.659007
 H    -0.274870     5.765698     1.733011
 C     2.772213     3.338070    -2.713650
 H     3.687331     2.833766    -2.384550
 H     2.399889     2.796852    -3.588456
 H     3.046232     4.352846    -3.016446
 C     1.715388    -2.500923    -2.714509
 H     2.033970    -2.990463    -1.788378
 H     1.703988    -3.227310    -3.528592
 H     2.461010    -1.734759    -2.951637
 C    -3.176240    -2.173246    -3.915542
 H    -2.908127    -2.231665    -4.974713
 H    -3.496563    -3.177549    -3.613720
 H    -4.033069    -1.502427    -3.804580
129
INT2_5e_PA/PO_E(PBE1)/TZVP/PCM=-3051.26288809
 N     1.019960    -0.298917     1.240038
 P     1.568924    -0.844120    -0.205895
 C     0.969814    -2.513504    -0.439263
 C     1.418241    -3.504776     0.444627
 C     0.772541    -4.730816     0.516412
 C    -0.307286    -4.960693    -0.348571
 C    -0.673431    -4.045784    -1.342671
 C    -0.042060    -2.804497    -1.353770
 O    -0.984414    -6.135795    -0.204899
 C    -2.262414    -5.974748     0.416072
 C     0.730927    -1.097872     2.418064
 C    -0.493489    -0.537050     3.155198
 N    -1.599583    -0.399389     2.246423
 C    -2.115487    -1.512200     1.633899
 N    -2.909861    -1.212663     0.561545
 C     0.951187     0.275049    -1.456546
 C     1.836483     1.014769    -2.245568
 C     1.352251     1.942009    -3.161728
 C    -0.037249     2.063591    -3.314774
 C    -0.944174     1.273251    -2.592881
 C    -0.432927     0.420693    -1.613981
 O    -0.503880     2.962980    -4.233355
 C    -0.868386     4.212014    -3.652643
 C     3.370186    -0.880921    -0.299474
 C     4.039180    -1.879260    -1.008513
 C     5.430395    -1.876945    -1.101927
 C     6.129610    -0.839702    -0.470591
 C     5.480249     0.168396     0.257109
 C     4.091701     0.134124     0.337623
 O     7.500063    -0.828128    -0.503631
 C     8.044707    -0.234454    -1.669743
 H    -0.760686    -1.300631     3.899636
 H     0.442324    -2.101651     2.104674
 H     1.604543    -1.186321     3.077307
 H     2.909146     0.892843    -2.125131
 H    -1.239286     4.834504    -4.468909
 H    -0.000362     4.697702    -3.188378
 H    -1.650116     4.094130    -2.895105
 H    -1.125648    -0.127578    -0.977371
 H     3.475219    -2.679470    -1.481679
 H     3.566338     0.913523     0.885877
 H     2.247022    -3.302757     1.119615
 H    -2.505714    -6.934337     0.877301
 H    -3.031861    -5.729203    -0.325800
 H    -2.230843    -5.182585     1.172731
 H    -0.354342    -2.059695    -2.078900
 H    -1.635433     0.491436     1.720662
 H    -3.211759    -0.226944     0.473630
 H     9.129827    -0.259607    -1.553065
 H     7.714654     0.806703    -1.777739
 H     7.765184    -0.789459    -2.573765
 C    -0.244873     0.776464     3.880528
 C    -1.288421     1.691057     4.056867
 C    -1.088221     2.878385     4.753185
 C     0.159333     3.176562     5.294506
 C     1.204864     2.273428     5.128953
 C     1.003806     1.088617     4.425829
 H    -2.259316     1.471532     3.627575
 H    -1.914106     3.575239     4.867602
 H     0.315773     4.103941     5.839080
 H     2.184974     2.488741     5.547456
 H     1.839131     0.404023     4.311296
 C    -5.993598    -3.455627     0.383057
 H    -5.501861    -4.432672     0.254991
 H    -6.832596    -3.618565     1.070588
 C    -5.000911    -2.464157     0.982220
 H    -5.504400    -1.506094     1.175462
 H    -4.608326    -2.824867     1.939292
 C    -4.310876    -1.755313    -1.336184
 H    -3.449174    -1.640322    -2.006826
 H    -4.760494    -0.757382    -1.235462
 C    -5.333427    -2.721818    -1.928764
 H    -4.849205    -3.685992    -2.146895
 H    -5.698638    -2.337635    -2.889292
 C    -6.498265    -2.968902    -0.972788
 H    -7.199755    -3.691978    -1.407726
 H    -7.055886    -2.031596    -0.832953
 C    -3.821976    -2.204519     0.038835
 H    -3.258235    -3.140814    -0.062068
 O    -1.611456     2.101011     0.944642
 C    -2.697471     2.308540     0.338788
 C    -2.893146     3.686217    -0.262952
 O    -3.620160     1.476091     0.150320
 C    -1.992060     4.718679     0.001267
 C    -3.974057     3.930468    -1.112565
 C    -2.153351     5.968351    -0.589651
 H    -1.167775     4.520705     0.677675
 C    -4.134807     5.175604    -1.712389
 H    -4.675160     3.120243    -1.287214
 C    -3.221546     6.197465    -1.455180
 H    -1.446987     6.766775    -0.374528
 H    -4.975054     5.353197    -2.379112
 H    -3.347473     7.171666    -1.921135
 H     1.099351     0.719415     1.358134
 O    -1.870464    -2.666148     2.010017
 C     6.278017     1.236789     0.945312
 H     7.017800     0.798257     1.622628
 H     6.832748     1.852320     0.227801
 H     5.622622     1.897428     1.519038
 C     6.161767    -2.963909    -1.834369
 H     6.341371    -2.694238    -2.882750
 H     7.134023    -3.156457    -1.372664
 H     5.581388    -3.890996    -1.833314
 C     1.156582    -5.769231     1.526113
 H     0.385801    -5.854083     2.301005
 H     1.256359    -6.756039     1.064739
 H     2.099784    -5.509235     2.014990
 C    -1.723649    -4.391102    -2.355838
 H    -2.722917    -4.100198    -2.015231
 H    -1.537799    -3.868387    -3.298757
 H    -1.736949    -5.468027    -2.546002
 C    -2.413367     1.293801    -2.896328
 H    -3.004359     1.171321    -1.985126
 H    -2.716657     2.214873    -3.394883
 H    -2.654962     0.464889    -3.574406
 C     2.276370     2.790193    -3.985122
 H     1.987842     2.774438    -5.040223
 H     2.249291     3.839058    -3.665531
 H     3.309048     2.441070    -3.895001
 O     1.880268     2.401149     1.133047
 C     1.175872     3.531614     1.679513
 C     1.204938     3.295573     0.236594
 H     0.260661     3.243587     2.194634
 H     1.876366     3.884389    -0.388269
 H     0.322559     2.876750    -0.240037
 C     2.035040     4.567512     2.336251
 H     1.468132     5.494750     2.476096
 H     2.359604     4.221672     3.322418
 H     2.919301     4.785513     1.728285
129
TS1_5e_PA/PO_E(PBE1)/TZVP/PCM=-3051.22995482
 N    -1.187726    -0.171605     1.251221
 P    -1.890052     0.257201    -0.161547
 C    -2.101264     2.039998    -0.195773
 C    -3.018080     2.629241     0.681348
 C    -3.132430     4.012671     0.770592
 C    -2.309429     4.794838    -0.052905
 C    -1.424422     4.229754    -0.978804
 C    -1.324594     2.841814    -1.033083
 O    -2.402434     6.159108     0.005394
 C    -1.571321     6.737338     1.003025
 C    -1.140268     0.646536     2.451346
 C     0.124522     0.353003     3.265348
 N     1.311710     0.499761     2.460107
 C     1.658690     1.736749     1.984106
 N     2.645832     1.709183     1.038242
 C    -0.831002    -0.282265    -1.503376
 C    -1.312291    -1.137706    -2.493675
 C    -0.449083    -1.676243    -3.446359
 C     0.902650    -1.316060    -3.389367
 C     1.398688    -0.407215    -2.441508
 C     0.521135     0.086916    -1.483213
 O     1.784243    -1.843954    -4.290439
 C     2.311414    -3.103762    -3.877660
 C    -3.507975    -0.504990    -0.393748
 C    -4.557326     0.172354    -1.016927
 C    -5.788766    -0.451418    -1.213236
 C    -5.933700    -1.773843    -0.773019
 C    -4.895265    -2.470447    -0.138923
 C    -3.677284    -1.822671     0.046428
 O    -7.147059    -2.399291    -0.909876
 C    -7.333306    -3.024281    -2.167593
 H     0.160452     1.140353     4.031234
 H    -1.075553     1.699844     2.171089
 H    -2.034052     0.521522     3.079559
 H    -2.361361    -1.419942    -2.506964
 H     2.605423    -3.083996    -2.821673
 H     3.182938    -3.295939    -4.506608
 H     1.574464    -3.903584    -4.025596
 H     0.910666     0.719720    -0.687962
 H    -4.425351     1.200914    -1.343780
 H    -2.850967    -2.356676     0.518239
 H    -3.647923     2.004873     1.311323
 H    -1.681583     7.819140     0.908137
 H    -0.521049     6.458688     0.855011
 H    -1.877794     6.425487     2.008591
 H    -0.630691     2.387019    -1.733377
 H     1.667779    -0.313335     1.958715
 H     3.076975     0.809362     0.833321
 H    -8.313265    -3.504480    -2.134351
 H    -6.563072    -3.783566    -2.353860
 H    -7.315862    -2.294927    -2.987264
 C     0.147788    -0.994180     3.963371
 C     1.351639    -1.448008     4.514610
 C     1.420445    -2.670328     5.172108
 C     0.282815    -3.465852     5.289826
 C    -0.918639    -3.023681     4.747861
 C    -0.985958    -1.797333     4.091434
 H     2.241822    -0.835485     4.403874
 H     2.367360    -3.006618     5.585725
 H     0.335623    -4.426903     5.794138
 H    -1.809993    -3.640997     4.819354
 H    -1.929449    -1.494085     3.649868
 C     5.378392     3.954206    -0.330024
 H     5.461559     4.662829     0.506644
 H     6.401593     3.736819    -0.659484
 C     4.706564     2.675799     0.165044
 H     4.721254     1.923129    -0.637662
 H     5.263316     2.248787     1.008893
 C     2.466887     3.592766    -0.542975
 H     1.452917     3.786237    -0.176297
 H     2.384036     2.880496    -1.377062
 C     3.140420     4.872683    -1.028896
 H     3.137932     5.614874    -0.216616
 H     2.571550     5.313750    -1.857078
 C     4.581005     4.604099    -1.458818
 H     5.066492     5.533724    -1.780463
 H     4.576931     3.932101    -2.329610
 C     3.263584     2.936280     0.587652
 H     3.264677     3.635695     1.435356
 O    -0.945890    -2.811588     1.083138
 C     0.269873    -3.433825     1.415506
 C     0.643880    -2.801031     0.160284
 H     0.758778    -3.012781     2.301871
 H     0.348907    -3.276897    -0.764948
 H     0.833942    -1.742185     0.167034
 O     2.558471    -3.084070    -0.301616
 C     3.300762    -2.126632     0.082967
 C     4.746428    -2.208120    -0.339727
 O     2.938850    -1.126815     0.743651
 C     5.205176    -3.282687    -1.103795
 C     5.635284    -1.193019     0.017473
 C     6.531247    -3.332159    -1.520489
 H     4.505043    -4.073236    -1.354780
 C     6.960788    -1.239990    -0.398842
 H     5.270243    -0.375345     0.630542
 C     7.410033    -2.308340    -1.172634
 H     6.882538    -4.171062    -2.115795
 H     7.646263    -0.444204    -0.118839
 H     8.445922    -2.345608    -1.499856
 H    -1.031401    -1.226904     1.335693
 C     0.210206    -4.939273     1.479818
 H    -0.288444    -5.337004     0.588908
 H     1.219009    -5.361933     1.540490
 H    -0.355561    -5.253112     2.363563
 O     1.130687     2.779979     2.375748
 C    -5.105441    -3.874637     0.347083
 H    -5.967599    -3.931778     1.019510
 H    -5.304277    -4.564676    -0.481123
 H    -4.217970    -4.231160     0.876287
 C    -6.935357     0.274644    -1.854837
 H    -6.983442     0.081832    -2.934114
 H    -7.887490    -0.045375    -1.422774
 H    -6.833888     1.355775    -1.723085
 C    -4.101823     4.654973     1.718535
 H    -4.483140     5.593689     1.307888
 H    -4.944951     3.989202     1.924357
 H    -3.625247     4.885108     2.679535
 C    -0.615588     5.111403    -1.883085
 H    -1.254334     5.839401    -2.392491
 H     0.135458     5.680053    -1.323296
 H    -0.087250     4.516808    -2.633157
 C     2.843052    -0.011103    -2.470535
 H     3.069317     0.558630    -3.379162
 H     3.089216     0.598244    -1.599979
 H     3.504293    -0.881958    -2.468111
 C    -0.942066    -2.631639    -4.493319
 H    -0.362547    -2.529024    -5.414749
 H    -0.847790    -3.672671    -4.159692
 H    -1.998407    -2.454944    -4.716607
129
INT3_5e_PA/PO_E(PBE1)/TZVP/PCM=-3051.28041159
 N    -1.068759    -0.351640     1.293338
 P    -1.855789     0.092357    -0.013319
 C    -2.235832     1.863824    -0.106465
 C    -3.110913     2.396263     0.845571
 C    -3.338759     3.767396     0.933571
 C    -2.671265     4.602680     0.028810
 C    -1.831263     4.096266    -0.969477
 C    -1.617125     2.720804    -1.018113
 O    -2.873790     5.959188     0.078002
 C    -2.027261     6.615750     1.008460
 C    -1.110531     0.412429     2.523075
 C     0.204546     0.252481     3.294658
 N     1.335068     0.554160     2.441378
 C     1.568478     1.856312     2.074357
 N     2.414293     1.980781     0.998466
 C    -0.847746    -0.330243    -1.454245
 C    -1.276733    -1.242422    -2.414945
 C    -0.427547    -1.655212    -3.443181
 C     0.858504    -1.106921    -3.494292
 C     1.299713    -0.148376    -2.570411
 C     0.439732     0.215187    -1.538481
 O     1.720606    -1.482020    -4.495255
 C     2.448109    -2.661597    -4.195218
 C    -3.454390    -0.740657    -0.265905
 C    -4.497497    -0.141838    -0.973631
 C    -5.703764    -0.810168    -1.180463
 C    -5.834261    -2.104948    -0.662015
 C    -4.807838    -2.726190     0.061349
 C    -3.618395    -2.027723     0.253535
 O    -7.023309    -2.778024    -0.810454
 C    -7.137831    -3.468402    -2.040504
 H     0.203357     1.016901     4.081883
 H    -1.209509     1.490693     2.338646
 H    -1.953539     0.131496     3.176229
 H    -2.277329    -1.661932    -2.353248
 H     3.009351    -2.559249    -3.257973
 H     3.144799    -2.817138    -5.021627
 H     1.784498    -3.531965    -4.112149
 H     0.792247     0.900986    -0.770689
 H    -4.379666     0.868176    -1.359495
 H    -2.808072    -2.500119     0.803045
 H    -3.629240     1.733101     1.535369
 H    -2.235881     7.683917     0.919331
 H    -0.969206     6.428304     0.784982
 H    -2.229237     6.289331     2.035816
 H    -0.958194     2.319639    -1.782047
 H     1.511516    -0.142090     1.724761
 H     2.892930     1.147872     0.677786
 H    -8.100549    -3.983748    -2.021540
 H    -6.333903    -4.206302    -2.160973
 H    -7.114270    -2.779674    -2.894752
 C     0.425409    -1.102704     3.942760
 C     1.698934    -1.421650     4.429737
 C     1.942507    -2.637575     5.056461
 C     0.912465    -3.564099     5.209336
 C    -0.354958    -3.259735     4.726031
 C    -0.595472    -2.040312     4.096959
 H     2.501347    -0.701529     4.296440
 H     2.939328    -2.864106     5.426362
 H     1.099902    -4.517653     5.696133
 H    -1.163208    -3.979919     4.820896
 H    -1.583725    -1.839334     3.698233
 C     4.897980     4.520941    -0.337117
 H     5.004242     5.148966     0.559015
 H     5.903482     4.406336    -0.760145
 C     4.344347     3.158897     0.075334
 H     4.340446     2.490455    -0.799924
 H     4.990173     2.692486     0.830957
 C     2.005113     3.982796    -0.377418
 H     1.009485     4.067456     0.071613
 H     1.902496     3.347848    -1.270430
 C     2.559128     5.346761    -0.777492
 H     2.572685     6.004605     0.104080
 H     1.902184     5.824765    -1.514583
 C     3.976172     5.222068    -1.333013
 H     4.377863     6.210154    -1.589126
 H     3.946764     4.642032    -2.267396
 C     2.925568     3.280947     0.623508
 H     2.949840     3.894045     1.534743
 O    -0.609688    -3.081814     1.165297
 C     0.772769    -3.332211     1.121727
 C     1.238538    -2.963485    -0.282533
 H     1.305934    -2.700904     1.848484
 H     0.836068    -3.668739    -1.013845
 H     0.904526    -1.956275    -0.522439
 O     2.671356    -3.028188    -0.453946
 C     3.361777    -1.934678    -0.147246
 C     4.800299    -2.046701    -0.491659
 O     2.869965    -0.928573     0.335326
 C     5.328873    -3.197055    -1.083901
 C     5.629039    -0.953158    -0.227401
 C     6.678504    -3.247523    -1.411490
 H     4.677363    -4.042118    -1.278790
 C     6.976442    -1.007197    -0.557837
 H     5.201968    -0.071064     0.239087
 C     7.501611    -2.153971    -1.150746
 H     7.090413    -4.141572    -1.870638
 H     7.618937    -0.155841    -0.352757
 H     8.556177    -2.196019    -1.409046
 H    -0.732218    -2.098039     1.272268
 C     1.024153    -4.787653     1.455240
 H     0.452284    -5.431445     0.776367
 H     2.087630    -5.032679     1.360428
 H     0.705934    -4.991238     2.480796
 O     1.089340     2.826813     2.654778
 C    -5.005996    -4.100876     0.630438
 H    -5.893318    -4.136681     1.271003
 H    -5.155125    -4.848839    -0.157137
 H    -4.134289    -4.401781     1.217522
 C    -6.839704    -0.157354    -1.913833
 H    -6.824356    -0.399576    -2.984284
 H    -7.802059    -0.491466    -1.516104
 H    -6.781813     0.931660    -1.827777
 C    -4.268272     4.336467     1.965074
 H    -4.747421     5.247860     1.597258
 H    -5.043410     3.611829     2.231396
 H    -3.731537     4.592611     2.887230
 C    -1.191226     5.025737    -1.958233
 H    -1.946051     5.603635    -2.501808
 H    -0.533757     5.749241    -1.464011
 H    -0.589981     4.467100    -2.680938
 C     2.670891     0.445758    -2.701115
 H     2.800233     0.917621    -3.680802
 H     2.835636     1.195925    -1.924809
 H     3.458838    -0.309890    -2.608025
 C    -0.876557    -2.660908    -4.463021
 H    -0.367691    -2.501467    -5.417449
 H    -0.659509    -3.686606    -4.138158
 H    -1.956819    -2.594894    -4.623264
144
INT4_5e_PA/PO_E(PBE1)/TZVP/PCM=-3583.85338202
 C                  0.56059500   -1.90547700   -2.15173500
 C                 -0.28746400   -1.08049300   -1.41243800
 C                 -0.52036600    0.23267100   -1.83596400
 C                  0.04641100    0.70636700   -3.02021400
 C                  0.91268200   -0.13849400   -3.72961400
 C                  1.19429500   -1.44246000   -3.30193000
 P                 -1.13444200   -1.69197500    0.05936800
 C                 -0.50011300   -3.37116300    0.35660500
 C                 -0.92348600   -4.48509700   -0.37289600
 C                 -0.36588500   -5.74002200   -0.14399000
 C                  0.62938300   -5.85452700    0.83856700
 C                  1.05239800   -4.76184500    1.60442800
 C                  0.46966100   -3.52128600    1.34562500
 C                 -0.81769800   -6.95510000   -0.90014100
 O                  1.15046900   -7.10088900    1.08654500
 C                  2.37183300   -7.35189400    0.41529800
 C                  2.08661600   -4.92591100    2.67966800
 C                 -0.30451400    2.06505300   -3.55729200
 O                  1.44653800    0.30592800   -4.91343100
 C                  2.75453000    0.84391300   -4.80465800
 C                  2.14452100   -2.31612800   -4.06412500
 N                 -0.87700800   -0.68530600    1.26708800
 C                 -1.77679700   -0.68443600    2.40581900
 C                 -1.91158600    0.72939500    3.01608900
 C                 -0.80079100    1.12358300    3.97198500
 C                 -0.21682500    2.39139300    3.93542700
 C                  0.77524500    2.75182000    4.84405500
 C                  1.19841500    1.84966800    5.81540800
 C                  0.61188700    0.58785600    5.87431600
 C                 -0.37708100    0.23270800    4.96354700
 N                 -2.06670100    1.71624700    1.96886300
 C                 -3.20925900    1.67256400    1.19611300
 O                 -4.24076700    1.10343000    1.54276500
 N                 -3.08172700    2.33524000    0.00035900
 C                 -4.25159900    2.62063100   -0.80187400
 C                 -5.11243200    3.74040200   -0.21204300
 C                 -6.30959100    4.04969000   -1.10651700
 C                 -5.85705400    4.41702500   -2.51742800
 C                 -5.00203700    3.30544000   -3.12180700
 C                 -3.81649200    2.95237900   -2.22637400
 C                 -2.88522700   -1.92064600   -0.33864400
 C                 -3.50737300   -1.20217000   -1.36239700
 C                 -4.89374500   -1.16988200   -1.46830200
 C                 -5.65102800   -1.83468900   -0.49579600
 C                 -5.05905900   -2.61483600    0.50266200
 C                 -3.66778700   -2.65667000    0.55620000
 C                 -5.58578800   -0.44422000   -2.58328400
 O                 -7.01585800   -1.72026000   -0.56011900
 C                 -7.51464300   -0.72868100    0.33054900
 C                 -5.89747300   -3.36277200    1.49680400
 O                 -0.38404100    3.58499300   -0.51969700
 C                  0.63594500    3.80246900    0.07592700
 C                  2.04207000    3.57468900   -0.30718600
 C                  2.83520000    4.07312400    0.71670500
 C                  1.93644200    4.60126800    1.76047300
 O                  0.63199200    4.41929600    1.30812700
 C                  4.21792800    3.97227100    0.68869600
 C                  4.78396000    3.33666300   -0.41593400
 C                  3.98283800    2.82636300   -1.44465700
 C                  2.59327500    2.93642300   -1.40529400
 O                  1.00580700    1.19563600    1.02058500
 C                  2.29115000    0.68609000    1.26077700
 C                  2.70069400   -0.24797800    0.12415100
 O                  4.13554400   -0.34777500    0.15333900
 C                  4.78549300   -0.34990800   -1.00794000
 C                  6.25081900   -0.17687800   -0.82990700
 C                  6.81832700    0.07946800    0.42120300
 C                  8.19035600    0.27477200    0.52995500
 C                  8.99699100    0.21426000   -0.60484900
 C                  8.43192200   -0.04148000   -1.85297400
 C                  7.06112800   -0.23508400   -1.96581600
 O                  2.17548300    5.10642100    2.81639000
 C                  2.42703600    0.03345700    2.62670400
 O                  4.25098800   -0.45031300   -2.09609700
 H                 -2.85434800    0.73043200    3.57657400
 H                 -2.79673500   -0.96941200    2.11777100
 H                 -1.45551500   -1.39567800    3.18187700
 H                 -1.21152500    1.86825500    1.44598900
 H                 -2.30361600    2.98031800   -0.08690200
 H                 -0.54792200    3.10962400    3.19421300
 H                  1.21612600    3.74274600    4.78231200
 H                  1.97278000    2.12881400    6.52513100
 H                  0.92272600   -0.12422600    6.63471600
 H                 -0.82997300   -0.75263200    5.03631400
 H                 -6.96368900    3.16569700   -1.15482200
 H                 -6.91072400    4.85749100   -0.67191800
 H                 -4.49109200    4.64197900   -0.10328800
 H                 -5.43305700    3.44223900    0.79180000
 H                 -3.25466500    2.10523800   -2.63933100
 H                 -3.11977000    3.80412100   -2.19448900
 H                 -5.62738000    2.41325600   -3.26277400
 H                 -4.64374400    3.59421300   -4.11768300
 H                 -6.72242500    4.62061600   -3.16020800
 H                 -5.26948300    5.34582800   -2.47549100
 H                 -4.84838400    1.70109500   -0.81170900
 H                  0.33633300    0.44793400    1.12594800
 H                  6.59429200   -0.43234700   -2.92583800
 H                  8.63256700    0.47485000    1.50180300
 H                  9.06170200   -0.08930900   -2.73676300
 H                 10.06914900    0.36706600   -0.51620300
 H                  6.17863600    0.12711000    1.29587200
 H                  2.98154400    1.53683500    1.21029500
 H                  2.28519000   -1.25462800    0.24110300
 H                  2.38188000    0.15124300   -0.83935000
 H                  3.43516500   -0.37618200    2.76108400
 H                  2.22802100    0.75727200    3.42071100
 H                  1.70228800   -0.78094400    2.73079000
 H                  5.86130200    3.21252100   -0.47355100
 H                  4.82338900    4.35501900    1.50400400
 H                  4.45169800    2.30561100   -2.27383300
 H                  1.96639500    2.50590200   -2.17712400
 H                 -2.90906700   -0.65197900   -2.08291500
 H                 -3.18919800   -3.25916300    1.32602200
 H                 -1.16078000    0.88766100   -1.24969800
 H                  0.74759700   -2.92436300   -1.82468700
 H                 -1.70312400   -4.37586200   -1.12373700
 H                  0.76004600   -2.65008700    1.92896800
 H                 -6.16950100   -1.13701100   -3.19948500
 H                 -6.28892500    0.30453500   -2.20347000
 H                 -4.86044800    0.06335400   -3.22514400
 H                 -6.08914200   -2.75448100    2.38973000
 H                 -6.86490700   -3.63403200    1.06547200
 H                 -5.38951200   -4.27423800    1.82661600
 H                  0.50432300    2.48876200   -4.15803300
 H                 -1.17792600    1.99820600   -4.21803800
 H                 -0.54887600    2.75268300   -2.74449700
 H                  2.09485000   -2.10805400   -5.13653100
 H                  3.17396500   -2.13832900   -3.73076500
 H                  1.91825100   -3.37376100   -3.89832400
 H                 -0.02220100   -7.35179300   -1.54206900
 H                 -1.10045700   -7.76022100   -0.21475000
 H                 -1.67475700   -6.71923000   -1.53684400
 H                  3.10230500   -4.79827200    2.28396000
 H                  1.95038500   -4.17628600    3.46458600
 H                  2.02951100   -5.92190400    3.12718800
 H                 -8.56213400   -0.57001100    0.06525500
 H                 -6.95236200    0.20818500    0.23394200
 H                 -7.44882700   -1.06005700    1.37380800
 H                  3.12895000    0.95817400   -5.82454200
 H                  3.41816500    0.19079000   -4.23029300
 H                  2.73407100    1.83268400   -4.32364000
 H                  3.16062100   -6.66190100    0.74054500
 H                  2.66185000   -8.37419800    0.66677100
 H                  2.25444400   -7.26504300   -0.67281000
144
TS2_5e_PA/PO_E(PBE1)/TZVP/PCM=-3583.84318481
 C                  1.00067500    1.71031300    2.00858300
 C                 -0.03124300    1.10510600    1.29348800
 C                 -0.80861400    0.10274000    1.88593400
 C                 -0.55190600   -0.30741500    3.18958700
 C                  0.53025800    0.27485000    3.86830700
 C                  1.30380300    1.29626300    3.30403600
 P                 -0.38725200    1.56341200   -0.40474500
 C                  0.97413200    2.60219000   -0.97973600
 C                  1.16787300    3.90108500   -0.50028800
 C                  2.35183300    4.58173900   -0.76441300
 C                  3.33895000    3.93164600   -1.52209400
 C                  3.14008300    2.66219800   -2.07513400
 C                  1.93982100    2.01371100   -1.79231400
 C                  2.60084100    5.96682400   -0.24506100
 O                  4.51392300    4.60000600   -1.74455200
 C                  5.56442700    4.18281800   -0.88351100
 C                  4.19278800    2.00644000   -2.91949600
 C                 -1.39536200   -1.34407900    3.86895500
 O                  0.80865400   -0.16980800    5.13386600
 C                  1.83900400   -1.15142100    5.16126600
 C                  2.44852300    1.91265200    4.05290200
 N                 -0.54567400    0.19941000   -1.27356400
 C                 -1.29848000    0.21756700   -2.51975300
 C                 -2.21261200   -1.01011700   -2.71640300
 C                 -1.59773500   -2.21376700   -3.40305700
 C                 -2.44228100   -3.27192800   -3.75932700
 C                 -1.94963600   -4.38604500   -4.42874700
 C                 -0.59478100   -4.46245400   -4.75235700
 C                  0.25460700   -3.42493700   -4.38511500
 C                 -0.24460100   -2.31051900   -3.71324200
 N                 -2.82671600   -1.43725200   -1.48440200
 C                 -3.79307200   -0.65803700   -0.90057400
 O                 -4.41301700    0.21724000   -1.50229600
 N                 -4.00301200   -0.95441800    0.42455100
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 C                 -6.43267500   -1.31815600    0.72513400
 C                 -7.66986600   -0.83365900    1.47573600
 C                 -7.44092500   -0.86293600    2.98494200
 C                 -6.21292500   -0.04017600    3.36822800
 C                 -4.96996200   -0.49677600    2.60761000
 C                 -1.86711000    2.58710600   -0.45324400
 C                 -2.80982900    2.52793000    0.57559900
 C                 -4.03382400    3.17455000    0.44899700
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 C                 -3.36559900    3.96551500   -1.77413900
 C                 -2.13188700    3.34534500   -1.59712100
 C                 -5.04714400    3.17977400    1.55421200
 O                 -5.55576000    4.39498800   -0.89966800
 C                 -6.44866600    3.54260800   -1.60897100
 C                 -3.67868100    4.73815100   -3.02135900
 O                 -1.62323600   -2.86156400    0.74556500
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 C                  0.13995700   -4.38118500    0.01450700
 C                  1.24605500   -4.82302100    0.72940900
 C                  1.32694600   -4.02457600    1.96692000
 O                  0.25056800   -3.16066600    1.96894600
 C                  2.06848500   -5.83707200    0.25705800
 C                  1.73772700   -6.39714400   -0.97295800
 C                  0.62211400   -5.94861300   -1.69358100
 C                 -0.19959100   -4.93392700   -1.21034700
 O                  0.68366000   -1.83705000   -0.47417400
 C                  2.06430000   -1.86833600   -0.45741200
 C                  2.59465200   -0.72243800    0.39794700
 O                  4.03392900   -0.75422300    0.40296900
 C                  4.65759500    0.37434800    0.73583700
 C                  6.13253000    0.27333200    0.56748500
 C                  6.73819300   -0.83670700   -0.02589300
 C                  8.11861300   -0.86613300   -0.18928100
 C                  8.89680500    0.20587200    0.24202800
 C                  8.29473200    1.31124000    0.84084500
 C                  6.91571000    1.34513200    1.00232300
 O                  2.12042700   -4.04597400    2.86754300
 C                  2.69034100   -1.89055900   -1.85134200
 O                  4.09892300    1.38491000    1.11749100
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 H                 -0.20675000   -5.32625100   -5.28611200
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 H                  0.43485900   -1.52167400   -3.41475900
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 H                 -6.57876700   -1.25788900   -0.35916900
 H                 -4.10575900    0.13537100    2.84759300
 H                 -4.70695400   -1.51727500    2.92716300
 H                 -6.40793700    1.01756200    3.14165900
 H                 -6.03225500   -0.09905600    4.44834000
 H                 -8.32612700   -0.49186400    3.51595600
 H                 -7.29430800   -1.90447200    3.30650700
 H                 -5.35761300    0.53232400    0.75766500
 H                  0.08337000   -0.76510800   -0.91356000
 H                  6.41933400    2.19094300    1.46788200
 H                  8.58955700   -1.72791300   -0.65364800
 H                  8.90270800    2.14390800    1.18336700
 H                  9.97550500    0.17895700    0.11374800
 H                  6.12165300   -1.66693900   -0.35331300
 H                  2.40199000   -2.80217600    0.03371700
 H                  2.28144700    0.24485600    0.00443400
 H                  2.22703400   -0.81013700    1.42445300
 H                  3.78216200   -1.96115700   -1.80270200
 H                  2.30455600   -2.75469100   -2.39929400
 H                  2.43571000   -0.98466100   -2.41500100
 H                  2.35234200   -7.19243400   -1.38492400
 H                  2.93063500   -6.16786000    0.82764500
 H                  0.39455700   -6.39531800   -2.65678700
 H                 -1.05152500   -4.57554000   -1.77856700
 H                 -2.59188700    1.96773300    1.48012900
 H                 -1.37380200    3.44191500   -2.37183100
 H                 -1.60264100   -0.37541700    1.32133300
 H                  1.62622700    2.46542400    1.54493900
 H                  0.39960500    4.37760800    0.10502600
 H                  1.75584200    1.01977900   -2.19107200
 H                 -5.27890100    4.20393900    1.86563800
 H                 -5.99327800    2.72656900    1.23901500
 H                 -4.67735900    2.62753100    2.42223600
 H                 -4.12208400    4.09073500   -3.78823100
 H                 -4.39183200    5.54048800   -2.81394200
 H                 -2.77035400    5.17407400   -3.44825000
 H                 -0.78085700   -2.13208400    4.31149300
 H                 -1.98139100   -0.89512800    4.67959500
 H                 -2.07540300   -1.81043000    3.15375700
 H                  2.50298500    2.98804900    3.85665300
 H                  2.34158500    1.75603600    5.12900400
 H                  3.40197900    1.48251900    3.72491800
 H                  3.42286100    5.97939900    0.48004300
 H                  2.88448400    6.64633300   -1.05483600
 H                  1.70934100    6.36284800    0.24902200
 H                  4.86362100    1.38870400   -2.30854200
 H                  3.73743500    1.34747800   -3.66475800
 H                  4.80375400    2.75252700   -3.43474900
 H                 -7.44763500    3.96582900   -1.48466500
 H                 -6.41641400    2.52051000   -1.21295400
 H                 -6.19869700    3.50588700   -2.67628300
 H                  1.90872500   -1.49600600    6.19516200
 H                  2.80249600   -0.72254200    4.85755600
 H                  1.60908700   -1.99822100    4.50370300
 H                  5.86867200    3.14964300   -1.08532700
 H                  6.40518500    4.85297400   -1.07421400
 H                  5.26154200    4.25448600    0.16843600
144
INT5_5e_PA/PO_E(PBE1)/TZVP/PCM=-3583.87128985
 N                  0.37103700    0.69921700    0.77941500
 P                  0.93579500    1.68913800   -0.38546600
 C                  2.72153800    1.91489200   -0.32144600
 C                  3.39968500    1.51262500    0.82436100
 C                  4.79415500    1.56786100    0.89181500
 C                  5.48483600    2.02086600   -0.23579800
 C                  4.82277500    2.46700700   -1.39306400
 C                  3.43478600    2.41042400   -1.42181800
 O                  6.85581900    2.05865000   -0.23370800
 C                  7.44594000    0.80746900   -0.54822000
 C                 -0.13330500    1.03002100    2.10078000
 C                  0.54254900    0.20633100    3.22009000
 N                  0.81265200   -1.13954400    2.77780100
 C                  2.07573000   -1.48087000    2.34858500
 N                  2.07751500   -2.50779800    1.44020400
 C                  0.55697100    0.84480100   -1.91913800
 C                  1.52738900    0.03212400   -2.51043700
 C                  1.18296100   -0.85090400   -3.52616700
 C                 -0.15330200   -0.89604100   -3.94228600
 C                 -1.13790500   -0.05902900   -3.39663900
 C                 -0.76428200    0.80302400   -2.36994700
 O                 -0.47142900   -1.76691600   -4.94788100
 C                 -1.07271600   -2.97634900   -4.49620100
 C                  0.15929300    3.31044300   -0.24922400
 C                  0.88224700    4.47641700   -0.51128900
 C                  0.28250900    5.72803500   -0.39973600
 C                 -1.05664900    5.78399600    0.00780800
 C                 -1.79340800    4.63259900    0.31632900
 C                 -1.17467000    3.39266800    0.16575200
 O                 -1.64155400    7.01093500    0.18754700
 C                 -2.31092900    7.50014300   -0.96140800
 H                  1.52423400    0.63709000    3.45238300
 H                  0.00387600    2.09865200    2.29277100
 H                 -1.20978600    0.83186200    2.10306400
 H                  2.55274800    0.05838400   -2.15742400
 H                 -1.11422100   -3.63832300   -5.36382300
 H                 -2.08454900   -2.81022300   -4.11379000
 H                 -0.46809400   -3.44316800   -3.70818500
 H                 -1.52498200    1.42883500   -1.90937100
 H                  1.93210100    4.41921900   -0.78413000
 H                 -1.73563100    2.49432600    0.41317800
 H                  2.86120000    1.08404600    1.66368900
 H                  8.52701000    0.96006000   -0.53424200
 H                  7.13816800    0.46181800   -1.54388300
 H                  7.17476000    0.04060800    0.18783600
 H                  2.91030100    2.71328400   -2.32574800
 H                  0.02684200   -1.59366400    2.31815600
 H                  1.26944300   -2.47433600    0.80260900
 H                 -2.73557200    8.46741100   -0.68588300
 H                 -3.11809300    6.82527400   -1.27325400
 H                 -1.61803300    7.63408000   -1.80185900
 C                 -0.29334200    0.20280100    4.48952100
 C                 -0.06554400   -0.78953800    5.44785300
 C                 -0.80878700   -0.83233500    6.62173300
 C                 -1.80007600    0.11784300    6.85981300
 C                 -2.03178600    1.11244700    5.91667400
 C                 -1.28277900    1.15673600    4.74201700
 H                  0.69575000   -1.53720700    5.24566600
 H                 -0.61637900   -1.61371400    7.35245700
 H                 -2.38682200    0.08135300    7.77371400
 H                 -2.80220900    1.85949200    6.08888800
 H                 -1.49071200    1.94132800    4.02084400
 C                  4.54001700   -4.77835900   -0.34635200
 H                  5.38155700   -4.73343900    0.36074700
 H                  4.46045200   -5.82335800   -0.67025200
 C                  3.26100700   -4.35132900    0.37086900
 H                  2.40066400   -4.48240700   -0.30274200
 H                  3.07472700   -4.98334100    1.24769500
 C                  3.63712300   -1.98867100   -0.39136200
 H                  3.70583600   -0.95140200   -0.04809400
 H                  2.78565600   -2.04390600   -1.08463600
 C                  4.91507700   -2.41091300   -1.10834000
 H                  5.77305000   -2.27371300   -0.43256700
 H                  5.09675100   -1.76179200   -1.97578200
 C                  4.84322400   -3.87345200   -1.53918500
 H                  5.77826600   -4.18094400   -2.02393100
 H                  4.04593000   -3.98626300   -2.28870400
 C                  3.32388000   -2.88887200    0.80546300
 H                  4.11319000   -2.76654400    1.55660000
 H                  0.11587900   -0.26078800    0.42134700
 O                  3.09154400   -0.93674600    2.78732300
 C                  2.19785500   -1.76377900   -4.14796700
 H                  3.20898700   -1.50278700   -3.82189200
 H                  2.01523400   -2.80711800   -3.86301600
 H                  2.15438200   -1.72030100   -5.24037700
 C                  5.50424700    1.11141100    2.13115900
 H                  5.38395000    0.03064500    2.26212900
 H                  6.56421400    1.37162500    2.10070100
 H                  5.05682400    1.57329500    3.01663900
 C                 -3.19242600    4.74662800    0.84939100
 H                 -3.51362900    3.79821100    1.28761700
 H                 -3.25008000    5.53263500    1.60839500
 H                 -3.91009000    5.01398400    0.06333800
 C                  5.61583100    2.97267600   -2.56208600
 H                  6.21563600    2.17586500   -3.01721100
 H                  4.95619300    3.37721600   -3.33488500
 H                  6.31583900    3.75479100   -2.25207500
 C                  1.04960100    6.98966800   -0.66789300
 H                  0.80748500    7.40601100   -1.65368200
 H                  0.80903200    7.75675700    0.07353400
 H                  2.12671400    6.80213300   -0.64618000
 C                 -2.55016200   -0.11444000   -3.88988100
 H                 -2.57983300   -0.37676000   -4.95146100
 H                 -3.12573000   -0.86702800   -3.33789900
 H                 -3.05056900    0.84635000   -3.74561900
 C                 -0.55836400   -4.80810700    0.71733100
 C                 -1.33006000   -3.85319400    0.06818700
 C                 -2.25820800   -4.22680900   -0.88807900
 C                 -2.46511300   -5.55473600   -1.23910700
 C                 -1.70151100   -6.51901800   -0.58769400
 C                 -0.75951100   -6.14607800    0.37811600
 H                  0.19195600   -4.52279900    1.45059800
 H                 -3.19909000   -5.81551900   -1.99608000
 H                 -1.83150400   -7.56991700   -0.83060200
 H                 -0.16943000   -6.91522600    0.86963600
 O                 -0.14485200   -1.80510500   -0.14087100
 O                 -3.76421600   -2.94881200   -2.27979300
 C                 -1.26539100   -2.33786800    0.17495600
 C                 -2.90601400   -3.00381200   -1.41817900
 O                 -2.39287200   -1.94150600   -0.80715000
 C                 -4.54889200    1.96971900   -1.28492400
 C                 -5.37146500   -0.29719600   -1.46279700
 C                 -5.96172200    0.01996000   -2.68055900
 C                 -5.86072500    1.31030000   -3.19392000
 C                 -5.14886200    2.28569900   -2.49668600
 H                 -5.42673800   -1.30543500   -1.07348500
 H                 -6.49147400   -0.74926300   -3.23420700
 H                 -6.32692600    1.55464500   -4.14468100
 H                 -5.06142900    3.29101600   -2.89970500
 C                 -4.66716800    0.68070800   -0.75810900
 C                 -4.04611200    0.40064600    0.55948600
 O                 -4.42117700   -0.78238700    1.04938100
 O                 -3.32363300    1.18385000    1.14954200
 H                 -3.98992600    2.71446800   -0.73009900
 C                 -2.88536400   -2.36182100    2.04227600
 O                 -1.71382600   -1.83417600    1.43366100
 C                 -3.85832700   -1.22265700    2.28466800
 H                 -4.70045100   -1.56973100    2.89063700
 H                 -3.36103700   -0.39090900    2.78981800
 C                 -2.50845700   -3.03974700    3.34887300
 H                 -2.02973000   -2.32813600    4.02995000
 H                 -3.38983400   -3.46056600    3.84476000
 H                 -1.80496600   -3.85355900    3.15220600
 H                 -3.36042600   -3.08406200    1.36767500
144
INT6_5e_PA/PO_E(PBE1)/TZVP/PCM=-3583.88323309
 N                  2.29711200   -0.34256800    1.22719100
 P                  3.11382700   -0.07525500   -0.17394400
 C                  3.13487200   -1.55237200   -1.18803400
 C                  3.97965100   -2.60773500   -0.81728600
 C                  3.74030700   -3.89671300   -1.28216100
 C                  2.62373100   -4.10955200   -2.10704600
 C                  1.83570600   -3.05238800   -2.58400500
 C                  2.10642000   -1.77363100   -2.10658800
 O                  2.31921500   -5.38799900   -2.46660700
 C                  1.28222000   -5.94756600   -1.65033500
 C                  2.13327800   -1.64180400    1.86861400
 C                  1.11261100   -2.57090600    1.18509100
 N                 -0.10701500   -1.84950600    0.95185300
 C                 -0.95437500   -2.25211100   -0.04516400
 N                 -2.01162300   -1.42550700   -0.26608300
 C                  2.29677600    1.28843600   -0.98782300
 C                  0.92700600    1.19061600   -1.26145800
 C                  0.27195400    2.19100500   -1.97513600
 C                  1.01455300    3.31773600   -2.36191600
 C                  2.37755900    3.45475300   -2.05653200
 C                  3.01563100    2.41903100   -1.38326800
 O                  0.43639700    4.28673700   -3.12685000
 C                 -0.36420600    5.23118500   -2.42121300
 C                  4.81914600    0.35576300    0.19265700
 C                  5.80549000    0.26680300   -0.79483700
 C                  7.11292500    0.65637000   -0.52341600
 C                  7.40794200    1.13668700    0.76241800
 C                  6.44216200    1.21406700    1.77464300
 C                  5.14101700    0.81809700    1.46778500
 O                  8.70640500    1.47361900    1.03832100
 C                  8.98167500    2.86044800    0.92737200
 H                  1.50690800   -2.88532200    0.21463600
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 H                  1.80179400   -1.43658900    2.89211600
 H                  0.35355500    0.33188300   -0.92061500
 H                 -0.77087600    5.90331200   -3.17927200
 H                  0.24842600    5.80294400   -1.71412800
 H                 -1.18377500    4.75481400   -1.87470900
 H                  4.07534400    2.50053500   -1.15773200
 H                  5.55574300   -0.12145900   -1.77964900
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 H                  0.93588300   -6.84459200   -2.16662300
 H                  0.45829500   -5.24094800   -1.50794600
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 H                  1.47327000   -0.95221900   -2.42701600
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 H                 10.04447100    2.98345200    1.14339700
 H                  8.39569400    3.44606900    1.64623300
 H                  8.77112900    3.22768800   -0.08509000
 C                  0.95752000   -3.82667700    2.02198100
 C                 -0.17466900   -4.05797200    2.79860200
 C                 -0.27649500   -5.21271000    3.56994300
 C                  0.75430800   -6.14823100    3.57599600
 C                  1.89136600   -5.92311200    2.80318800
 C                  1.98831800   -4.76951600    2.03242100
 H                 -0.98199900   -3.33165100    2.77534400
 H                 -1.16935800   -5.38502300    4.16533000
 H                  0.67080600   -7.05081900    4.17529600
 H                  2.70020300   -6.64960500    2.79712800
 H                  2.87079500   -4.59927900    1.41847500
 C                 -4.93559100   -3.41808900   -1.69261500
 H                 -4.47970200   -3.69154100   -2.65615500
 H                 -5.47294900   -4.30714400   -1.33998700
 C                 -3.83257800   -3.04584100   -0.70565100
 H                 -4.27242800   -2.82265600    0.27760200
 H                 -3.12438700   -3.86874900   -0.57395200
 C                 -4.04059700   -0.64030800   -1.35343200
 H                 -3.50555500    0.25456900   -1.69276300
 H                 -4.46737500   -0.40105700   -0.36953800
 C                 -5.16565300   -0.99040100   -2.32496700
 H                 -4.73858300   -1.14033200   -3.32758000
 H                 -5.86182300   -0.14709400   -2.40244500
 C                 -5.90463100   -2.25721200   -1.89831600
 H                 -6.66896400   -2.51696500   -2.64147400
 H                 -6.43615700   -2.06523000   -0.95703400
 C                 -3.07181100   -1.80439900   -1.18039100
 H                 -2.62340900   -2.04128300   -2.15831000
 H                  1.48850300    0.28201500    1.42472100
 O                 -0.76162400   -3.29297000   -0.68632200
 C                 -1.17392700    2.05454900   -2.33880400
 H                 -1.45748200    0.99971000   -2.37219100
 H                 -1.81378100    2.53671900   -1.59302600
 H                 -1.37123000    2.51392600   -3.31148700
 C                  4.61182500   -5.05413200   -0.89314900
 H                  4.04475300   -5.81651300   -0.34808800
 H                  5.02601400   -5.54659700   -1.77894600
 H                  5.43962400   -4.72423700   -0.25891600
 C                  6.80636700    1.68662200    3.15159400
 H                  6.14327700    1.24552300    3.90103600
 H                  7.83893400    1.42054300    3.39300000
 H                  6.71618600    2.77662800    3.23974400
 C                  0.68661200   -3.30061300   -3.51068600
 H                 -0.22543500   -3.43548800   -2.91588700
 H                  0.53462300   -2.44507200   -4.17588300
 H                  0.85306100   -4.19715300   -4.11272400
 C                  8.19874000    0.54972800   -1.55303800
 H                  8.56498300    1.53738500   -1.85653200
 H                  9.05908800    0.00145700   -1.15730100
 H                  7.83702600    0.03760400   -2.44858400
 C                  3.11319700    4.69571200   -2.46528200
 H                  4.19193700    4.57446300   -2.33047900
 H                  2.91122300    4.94603300   -3.51066600
 H                  2.79389800    5.55435600   -1.86232000
 C                 -0.41014100    5.40657000    1.06763200
 C                 -0.96639200    4.12990900    1.14590200
 C                 -0.16884900    3.02979800    1.48453800
 C                  1.17941300    3.24948400    1.76892100
 C                  1.73698100    4.51987200    1.68771400
 C                  0.94009300    5.60534000    1.33457400
 H                 -1.04704900    6.24363000    0.79462900
 H                  1.78740700    2.39656400    2.05144200
 H                  2.79341100    4.66286200    1.89931300
 H                  1.36437800    6.60387600    1.27259600
 O                 -2.91047200    4.33799700   -0.22213300
 O                 -0.00170400    0.74277500    2.06058700
 C                 -8.73634500   -0.19215400   -0.37871100
 C                 -7.27534600   -0.73279200    1.47293800
 C                 -8.04307300   -1.85909300    1.74490500
 C                 -9.15393900   -2.15320100    0.95707800
 C                 -9.50164400   -1.31789300   -0.10307100
 H                 -6.40053300   -0.50087700    2.07029600
 H                 -7.77074200   -2.51287100    2.56855800
 H                 -9.74880400   -3.03789600    1.16768200
 H                -10.36622700   -1.54990000   -0.71845700
 C                 -7.62059800    0.10221700    0.40721500
 C                 -6.79316400    1.27660600    0.02892700
 O                 -5.75823100    1.43910000    0.86855200
 O                 -7.01250300    1.97769000   -0.93485300
 H                 -8.97432200    0.46789700   -1.20689200
 C                 -4.51971000    3.29811600    1.70996100
 O                 -3.11644700    3.58362200    1.89349800
 C                 -2.42174500    4.00382900    0.83998700
 C                 -0.68987100    1.60597400    1.43859400
 O                 -1.70738400    1.37886300    0.75252300
 C                 -4.74070900    2.38440600    0.50778800
 H                 -5.04793300    2.92404900   -0.38648100
 H                 -3.83045800    1.81315400    0.31724600
 C                 -5.34696500    4.56747300    1.68492000
 H                 -5.09720300    5.16914300    0.80770200
 H                 -5.17831100    5.15912800    2.58980300
 H                 -4.75657000    2.71403600    2.60355900
 H                 -6.40924200    4.30538200    1.63508700

136
INT2_5e_PA/CHO_E(PBE1)/TZVP/PCM=-3167.91541789
 N     0.313544    -0.960159     1.458436
 P     0.153391    -1.732232     0.024085
 C    -1.444207    -2.543660    -0.047898
 C    -1.762734    -3.518393     0.906600
 C    -3.013623    -4.121165     0.911150
 C    -3.931229    -3.753296    -0.086300
 C    -3.605165    -2.849330    -1.102931
 C    -2.353884    -2.236344    -1.058405
 O    -5.161568    -4.349944    -0.076810
 C    -6.172040    -3.543896     0.517704
 C    -0.511690    -1.108547     2.647525
 C    -0.737302     0.249129     3.322506
 N    -1.367629     1.165859     2.413738
 C    -2.649076     0.911883     2.004971
 N    -3.067102     1.696826     0.966441
 C     0.308598    -0.555146    -1.315003
 C     1.303265    -0.707089    -2.285447
 C     1.433904     0.226308    -3.306692
 C     0.514111     1.284829    -3.364772
 C    -0.538833     1.415529    -2.445612
 C    -0.598052     0.508711    -1.387095
 O     0.644118     2.174919    -4.392737
 C     1.261614     3.400170    -4.005449
 C     1.410341    -3.006396    -0.215464
 C     1.124412    -4.161078    -0.945245
 C     2.115462    -5.108870    -1.196725
 C     3.403374    -4.861081    -0.703226
 C     3.710067    -3.717117     0.047374
 C     2.697136    -2.793276     0.287999
 O     4.393236    -5.788822    -0.900904
 C     5.064202    -5.658654    -2.142565
 H    -1.450373     0.044494     4.134363
 H    -1.504916    -1.458247     2.361515
 H    -0.083059    -1.838444     3.348083
 H     1.993042    -1.544285    -2.232650
 H     0.697040     3.909220    -3.218306
 H     1.291360     4.024492    -4.900154
 H     2.283410     3.226828    -3.645819
 H    -1.369552     0.637781    -0.628633
 H     0.116948    -4.335403    -1.315322
 H     2.920369    -1.893693     0.856773
 H    -1.036997    -3.801604     1.665163
 H    -7.089787    -4.134264     0.494883
 H    -6.321789    -2.611921    -0.039971
 H    -5.917998    -3.294936     1.555053
 H    -2.094240    -1.512418    -1.824504
 H    -0.755392     1.764078     1.830844
 H    -2.508493     2.543038     0.767192
 H     5.842188    -6.424328    -2.157213
 H     5.526740    -4.668398    -2.243271
 H     4.383358    -5.818617    -2.987903
 C     0.508216     0.874293     3.927093
 C     0.558778     2.257164     4.132961
 C     1.661984     2.848672     4.738150
 C     2.741005     2.070301     5.150344
 C     2.706068     0.695152     4.943606
 C     1.600996     0.105098     4.335072
 H    -0.271877     2.868308     3.797001
 H     1.679031     3.925530     4.882650
 H     3.603329     2.532569     5.623460
 H     3.542794     0.073966     5.253212
 H     1.604381    -0.969811     4.179029
 C    -6.274002     3.090242    -0.490109
 H    -6.878115     3.150394     0.426878
 H    -6.475740     4.007327    -1.057063
 C    -4.796234     3.021433    -0.114958
 H    -4.179893     3.064297    -1.023879
 H    -4.504640     3.885717     0.492966
 C    -4.895904     0.510947    -0.185002
 H    -4.655047    -0.390029     0.388493
 H    -4.289308     0.489739    -1.103803
 C    -6.378936     0.576417    -0.539279
 H    -6.971074     0.536214     0.386884
 H    -6.680386    -0.296692    -1.134655
 C    -6.707667     1.864103    -1.291413
 H    -7.779873     1.915472    -1.519143
 H    -6.179371     1.859240    -2.256445
 C    -4.476493     1.731887     0.635789
 H    -5.062698     1.710984     1.568323
 O     2.862284     0.260017     1.160950
 C     3.255436     1.598391     1.511933
 C     2.939802     1.259166     0.118522
 H     2.493449     2.135223     2.073036
 H     1.956996     1.561861    -0.235570
 O     0.371000     2.788451     0.936496
 C    -0.226068     3.724380     0.339776
 C     0.631884     4.683814    -0.462871
 O    -1.466050     3.921716     0.305089
 C     2.022060     4.562157    -0.481114
 C     0.028010     5.685579    -1.225424
 C     2.796016     5.406448    -1.271064
 H     2.479349     3.796956     0.136107
 C     0.798197     6.533360    -2.016065
 H    -1.053375     5.772752    -1.182018
 C     2.184779     6.390288    -2.047061
 H     3.878790     5.301734    -1.279810
 H     0.318698     7.307499    -2.610141
 H     2.787698     7.050608    -2.665557
 H     1.142158    -0.352622     1.524879
 C     4.681273     1.743659     1.963719
 H     4.903571     2.818974     2.013219
 H     4.772659     1.358442     2.985919
 O    -3.352745     0.036371     2.523004
 C     5.095583    -3.514409     0.586767
 H     5.424527    -4.385792     1.161613
 H     5.825474    -3.372888    -0.218898
 H     5.132769    -2.631571     1.230674
 C     1.811684    -6.367973    -1.955022
 H     2.011864    -6.251671    -3.027656
 H     2.427026    -7.196398    -1.593835
 H     0.757446    -6.639540    -1.849797
 C    -3.396940    -5.134619     1.947592
 H    -3.850031    -6.017073     1.486530
 H    -2.525206    -5.446663     2.529341
 H    -4.134548    -4.723744     2.646876
 C    -4.570564    -2.546925    -2.209957
 H    -5.244865    -3.390422    -2.378878
 H    -5.180985    -1.667665    -1.975194
 H    -4.036100    -2.330589    -3.139815
 C    -1.597605     2.465360    -2.611779
 H    -1.486627     2.985789    -3.564825
 H    -2.586481     1.992978    -2.594517
 H    -1.580226     3.188979    -1.789691
 C     2.515699     0.116643    -4.340183
 H     2.097484     0.131484    -5.351435
 H     3.216745     0.956981    -4.276918
 H     3.086314    -0.807192    -4.208093
 C     5.663676     1.054240     1.019998
 H     6.691090     1.295111     1.316279
 H     5.552927    -0.034684     1.107166
 C     4.026600     1.044732    -0.907979
 H     3.755097     1.592129    -1.817971
 H     4.034806    -0.019515    -1.178280
 C     5.408988     1.481527    -0.422217
 H     5.481612     2.577232    -0.480329
 H     6.181910     1.082338    -1.089705
136
TS1_5e_PA/CHO_E(PBE1)/TZVP/PCM=-3167.882584
 N    -1.153805     0.119717     1.263509
 P    -1.853558     0.530116    -0.154168
 C    -2.068005     2.312278    -0.202962
 C    -3.049975     2.898195     0.603229
 C    -3.169342     4.281188     0.688295
 C    -2.279308     5.066657    -0.059471
 C    -1.318144     4.505119    -0.908729
 C    -1.221202     3.116596    -0.966047
 O    -2.386582     6.429964    -0.001548
 C    -1.605191     7.015177     1.031141
 C    -1.083051     0.986399     2.430816
 C     0.152569     0.672089     3.280185
 N     1.357376     0.710341     2.489203
 C     1.801967     1.916860     2.011654
 N     2.789291     1.812587     1.073923
 C    -0.803487    -0.010124    -1.506164
 C    -1.324615    -0.766107    -2.556238
 C    -0.488688    -1.274952    -3.548534
 C     0.878326    -0.984974    -3.469981
 C     1.418452    -0.179501    -2.455595
 C     0.565562     0.287116    -1.460535
 O     1.730745    -1.479736    -4.418806
 C     2.246443    -2.765518    -4.088290
 C    -3.467695    -0.239694    -0.389837
 C    -4.485998     0.396816    -1.102183
 C    -5.702307    -0.245292    -1.330737
 C    -5.863506    -1.545866    -0.833332
 C    -4.858098    -2.199626    -0.107776
 C    -3.655606    -1.532719     0.110051
 O    -7.062379    -2.189423    -1.006296
 C    -7.176467    -2.869958    -2.243721
 H     0.225000     1.504875     3.992722
 H    -0.964236     2.021853     2.104795
 H    -1.991634     0.932878     3.047797
 H    -2.386582    -0.993538    -2.588544
 H     2.617845    -2.793104    -3.057043
 H     3.065444    -2.960012    -4.783450
 H     1.477462    -3.539778    -4.207242
 H     0.983077     0.839535    -0.621930
 H    -4.341639     1.407959    -1.475485
 H    -2.857685    -2.035549     0.657121
 H    -3.728086     2.271311     1.178021
 H    -1.740412     8.094997     0.946807
 H    -0.543357     6.767120     0.916422
 H    -1.938616     6.681380     2.021112
 H    -0.476296     2.663967    -1.613628
 H     1.622352    -0.124561     1.967770
 H     3.109777     0.879003     0.820813
 H    -8.151063    -3.361989    -2.239501
 H    -6.388669    -3.625520    -2.357383
 H    -7.125781    -2.176029    -3.092266
 C     0.095341    -0.621963     4.070347
 C     1.255900    -1.063749     4.716102
 C     1.252767    -2.228718     5.472651
 C     0.083853    -2.976949     5.598603
 C    -1.073957    -2.547513     4.960575
 C    -1.068295    -1.379241     4.202034
 H     2.168904    -0.486384     4.600949
 H     2.166335    -2.556831     5.961201
 H     0.079408    -3.892426     6.184094
 H    -1.987725    -3.130671     5.036346
 H    -1.978071    -1.085899     3.689106
 C     5.580034     3.881522    -0.448904
 H     5.724541     4.617343     0.355406
 H     6.580489     3.603074    -0.801565
 C     4.867232     2.655151     0.115233
 H     4.830358     1.872134    -0.656526
 H     5.428056     2.236727     0.960522
 C     2.648356     3.658196    -0.557147
 H     1.660880     3.916598    -0.159103
 H     2.495266     2.927163    -1.364235
 C     3.368242     4.884556    -1.109706
 H     3.432401     5.653209    -0.325092
 H     2.793045     5.326451    -1.933218
 C     4.776898     4.525530    -1.577024
 H     5.296522     5.414939    -1.954175
 H     4.707020     3.819320    -2.417604
 C     3.449538     2.993802     0.566845
 H     3.506948     3.713603     1.394757
 O    -1.007605    -2.522567     1.319518
 C     0.261000    -3.070869     1.576171
 C     0.443484    -2.762036     0.161160
 H     0.875558    -2.478591     2.264047
 H     0.608046    -1.726119    -0.082415
 O     2.422556    -3.043503    -0.284597
 C     3.143288    -2.061969     0.069512
 C     4.598704    -2.142028    -0.324437
 O     2.758811    -1.036654     0.678910
 C     5.060298    -3.186810    -1.127039
 C     5.492227    -1.155482     0.094896
 C     6.392722    -3.231508    -1.524116
 H     4.355302    -3.957332    -1.423517
 C     6.825153    -1.199792    -0.297618
 H     5.126490    -0.362180     0.738650
 C     7.276508    -2.235561    -1.113304
 H     6.745387    -4.045502    -2.152351
 H     7.514175    -0.426824     0.033169
 H     8.317641    -2.269757    -1.423768
 H    -1.034983    -0.940089     1.397834
 C     0.248200    -4.534670     1.967251
 H     1.290792    -4.869450     2.057081
 H    -0.211088    -4.622884     2.958508
 O     1.356499     2.998216     2.402655
 C    -5.084968    -3.579559     0.436595
 H    -5.980925    -3.611202     1.065066
 H    -5.235406    -4.311561    -0.365342
 H    -4.224300    -3.901454     1.028877
 C    -6.817179     0.439116    -2.067049
 H    -6.805833     0.195428    -3.136986
 H    -7.789047     0.130992    -1.671844
 H    -6.730213     1.526121    -1.981454
 C    -4.213729     4.924461     1.552316
 H    -4.612427     5.824359     1.076151
 H    -5.036997     4.232079     1.749562
 H    -3.798999     5.225554     2.522279
 C    -0.426674     5.386780    -1.731723
 H    -0.999618     6.191372    -2.201587
 H     0.349168     5.857215    -1.116417
 H     0.080362     4.808378    -2.508713
 C     2.880283     0.146773    -2.461158
 H     3.501055    -0.752652    -2.498833
 H     3.137704     0.750830    -3.338738
 H     3.150632     0.696698    -1.560005
 C    -1.025740    -2.140836    -4.649320
 H    -0.430675    -2.027480    -5.559163
 H    -0.997887    -3.200547    -4.364907
 H    -2.067195    -1.890159    -4.871963
 C    -0.486802    -5.391042     0.940698
 H    -0.421189    -6.450625     1.216662
 H    -1.550703    -5.119461     0.945551
 C    -0.051956    -3.712499    -0.888337
 H     0.503569    -3.521025    -1.809985
 H    -1.102263    -3.474101    -1.092132
 C     0.090279    -5.168987    -0.455124
 H     1.157144    -5.426868    -0.450866
 H    -0.399414    -5.822525    -1.188200
 136
INT3_5e_PA/CHO_E(PBE1)/TZVP/PCM=-3167.93231401
 N    -1.070706    -0.107534     1.341809
 P    -1.865857     0.243085     0.010491
 C    -2.370812     1.980032    -0.121623
 C    -3.342672     2.455353     0.764115
 C    -3.670730     3.807631     0.820376
 C    -2.998994     4.682427    -0.043419
 C    -2.051419     4.231563    -0.969529
 C    -1.742907     2.873376    -0.990780
 O    -3.303294     6.020493    -0.027260
 C    -2.580515     6.748469     0.953072
 C    -1.161925     0.719071     2.529670
 C     0.144515     0.660290     3.331157
 N     1.277883     0.954087     2.481141
 C     1.485233     2.241731     2.056323
 N     2.370657     2.339238     1.010398
 C    -0.822388    -0.125268    -1.423712
 C    -1.242560    -0.967088    -2.451263
 C    -0.387007    -1.303503    -3.501789
 C     0.899432    -0.754444    -3.502999
 C     1.334032     0.131680    -2.506574
 C     0.464337     0.426108    -1.460701
 O     1.769453    -1.050779    -4.523506
 C     2.502676    -2.245045    -4.310780
 C    -3.387643    -0.719950    -0.257763
 C    -4.480373    -0.206507    -0.957731
 C    -5.614658    -0.983957    -1.192402
 C    -5.621139    -2.299822    -0.712729
 C    -4.542100    -2.838296     0.000292
 C    -3.428723    -2.032235     0.223120
 O    -6.738078    -3.080607    -0.890508
 C    -6.775159    -3.748023    -2.137832
 H     0.095798     1.474464     4.065344
 H    -1.305393     1.779640     2.283837
 H    -2.003199     0.438067     3.184252
 H    -2.243441    -1.389767    -2.428871
 H     3.029897    -2.226106    -3.348060
 H     3.230622    -2.313652    -5.121960
 H     1.849647    -3.127081    -4.336058
 H     0.803939     1.065830    -0.649389
 H    -4.459782     0.819337    -1.318161
 H    -2.581877    -2.442533     0.768188
 H    -3.856989     1.761201     1.426009
 H    -2.853465     7.798008     0.825016
 H    -1.497870     6.631507     0.818296
 H    -2.842758     6.425582     1.967949
 H    -1.002176     2.513807    -1.698648
 H     1.502500     0.223731     1.813507
 H     2.882464     1.507405     0.743775
 H    -7.681878    -4.356797    -2.140108
 H    -5.901136    -4.399245    -2.269002
 H    -6.814621    -3.039199    -2.974908
 C     0.409920    -0.637107     4.075579
 C     1.699113    -0.887424     4.561895
 C     1.984265    -2.044040     5.277093
 C     0.980581    -2.979433     5.522180
 C    -0.302530    -2.742679     5.042680
 C    -0.584315    -1.583013     4.324524
 H     2.480609    -0.160944     4.358339
 H     2.993011    -2.217050     5.643556
 H     1.199986    -3.887275     6.078114
 H    -1.091052    -3.471470     5.209971
 H    -1.585589    -1.438557     3.933374
 C     4.750058     4.906106    -0.456954
 H     4.807640     5.599766     0.394082
 H     5.767815     4.814398    -0.855507
 C     4.258531     3.548913     0.041428
 H     4.304998     2.823776    -0.786047
 H     4.912705     3.168590     0.836928
 C     1.888237     4.222246    -0.499729
 H     0.883912     4.290364    -0.067566
 H     1.828827     3.522449    -1.346669
 C     2.381726     5.580413    -0.988172
 H     2.347978     6.299088    -0.156021
 H     1.714496     5.971557    -1.766139
 C     3.812615     5.487230    -1.513568
 H     4.169937     6.473345    -1.834891
 H     3.827909     4.841378    -2.404130
 C     2.825449     3.635427     0.558520
 H     2.803463     4.306340     1.428020
 O    -0.534438    -2.809113     1.539182
 C     0.851640    -3.008025     1.405623
 C     1.211725    -2.710321    -0.054370
 H     1.404606    -2.318996     2.060022
 H     0.865313    -1.705988    -0.297041
 O     2.651673    -2.732078    -0.259915
 C     3.329402    -1.619043    -0.015941
 C     4.749390    -1.709478    -0.440080
 O     2.848339    -0.610453     0.474601
 C     5.258347    -2.850383    -1.066679
 C     5.577022    -0.605384    -0.221326
 C     6.587255    -2.881252    -1.472621
 H     4.607384    -3.703054    -1.227662
 C     6.903770    -0.639782    -0.629213
 H     5.164965     0.269966     0.270682
 C     7.409428    -1.777522    -1.255614
 H     6.983668    -3.768027    -1.958809
 H     7.545343     0.219881    -0.458735
 H     8.447715    -1.804231    -1.574764
 H    -0.697166    -1.823662     1.528697
 C     1.189486    -4.440460     1.790265
 H     2.281910    -4.557399     1.778870
 H     0.854860    -4.600602     2.820378
 O     0.952456     3.224639     2.565086
 C    -4.602306    -4.242686     0.526784
 H    -5.496776    -4.394976     1.139453
 H    -4.646064    -4.979166    -0.284447
 H    -3.718322    -4.462170     1.131809
 C    -6.803901    -0.424850    -1.918800
 H    -6.759920    -0.639309    -2.994364
 H    -7.732178    -0.858449    -1.536424
 H    -6.850335     0.662416    -1.807433
 C    -4.708634     4.318543     1.776233
 H    -5.228679     5.185155     1.359003
 H    -5.443448     3.541000     2.005017
 H    -4.257147     4.629284     2.726852
 C    -1.399117     5.199971    -1.911778
 H    -2.147400     5.763994    -2.477908
 H    -0.787066     5.933373    -1.374797
 H    -0.746975     4.675123    -2.615478
 C     2.706454     0.731534    -2.585159
 H     3.490692    -0.032723    -2.609790
 H     2.820196     1.329823    -3.495822
 H     2.889894     1.371201    -1.720517
 C    -0.826503    -2.239715    -4.589048
 H    -0.306212    -2.022111    -5.525614
 H    -0.614931    -3.284129    -4.324688
 H    -1.904689    -2.161008    -4.757623
 C     0.551676    -5.446676     0.836253
 H     0.826034    -6.469242     1.123151
 H    -0.540055    -5.370287     0.919377
 C     0.620095    -3.735953    -1.003220
 H     0.944407    -3.511470    -2.025423
 H    -0.466607    -3.597804    -0.970132
 C     0.971012    -5.166863    -0.605624
 H     2.055125    -5.318739    -0.707053
 H     0.488695    -5.872578    -1.293401
137
INT1_5e_diacid_E(PBE1)/TZVP/PCM=-3467.29560995
 C                 -2.72220200   -0.80430800    1.84406700
 C                 -1.50143800   -0.61629800    1.19154300
 C                 -0.61016800    0.37057600    1.62478000
 C                 -0.94781100    1.19619400    2.69320900
 C                 -2.17802000    0.98854600    3.33702500
 C                 -3.07265400   -0.01578600    2.93619400
 P                 -1.07553700   -1.64138300   -0.20925500
 C                 -2.57717900   -2.43440700   -0.79106300
 C                 -2.96655300   -3.70442200   -0.35339700
 C                 -4.22779400   -4.19860600   -0.67148800
 C                 -5.09420000   -3.38279000   -1.41636300
 C                 -4.71594500   -2.11713300   -1.88313200
 C                 -3.43930900   -1.65899400   -1.56682200
 C                 -4.67297000   -5.56403900   -0.23660100
 O                 -6.33545900   -3.87913900   -1.71765900
 C                 -7.35734400   -3.41953700   -0.84620400
 C                 -5.65955900   -1.25764500   -2.67096300
 C                 -0.03099800    2.30058800    3.12971700
 O                 -2.49137600    1.75831200    4.42221600
 C                 -3.22196900    2.93828400    4.10156300
 C                 -4.37811900   -0.21571500    3.64653400
 N                 -0.38533800   -0.64329400   -1.31476500
 C                  0.36563800   -1.10455600   -2.46846500
 C                  1.60155500   -0.23398600   -2.71614700
 C                  1.31356400    1.16181600   -3.25001700
 C                  2.36440000    2.08509300   -3.30102000
 C                  2.15524800    3.38253600   -3.75095400
 C                  0.88413700    3.78357400   -4.15737500
 C                 -0.16607500    2.87460200   -4.11207100
 C                  0.04734800    1.57301400   -3.66347700
 N                  2.38239500   -0.09517100   -1.51525500
 C                  3.18813300   -1.07796700   -1.01101100
 O                  3.44681800   -2.12446800   -1.60906900
 N                  3.69124500   -0.75624200    0.22227500
 C                  4.82153400   -1.45196300    0.79245000
 C                  6.10103400   -1.29433200   -0.03384500
 C                  7.27164700   -2.02154900    0.62152400
 C                  7.49231400   -1.53671000    2.05233400
 C                  6.21674700   -1.67026600    2.88174200
 C                  5.04171500   -0.95738800    2.21848800
 C                  0.10091600   -2.92020300    0.22379000
 C                  0.85636000   -2.82575900    1.39449500
 C                  1.92054500   -3.69130800    1.62212700
 C                  2.26157600   -4.60771300    0.61560300
 C                  1.46880200   -4.77802400   -0.52967200
 C                  0.37995600   -3.93200800   -0.70115600
 C                  2.70503500   -3.65360600    2.89838800
 O                  3.37309900   -5.36571000    0.82448700
 C                  4.41498300   -5.21865000   -0.14246300
 C                  1.77405700   -5.84355700   -1.53973000
 O                  2.20984100    1.89031700    0.55001900
 C                  2.17317300    3.02882400    0.08098400
 C                  3.39933800    3.84324800   -0.10400600
 C                  4.62346600    3.32858900    0.32717100
 C                  5.79195300    4.05249200    0.12956400
 C                  5.74082000    5.29382600   -0.50178500
 C                  4.52092200    5.80948900   -0.93558300
 C                  3.35038000    5.08687100   -0.73892800
 O                  1.07357300    3.62301700   -0.30652500
 O                 -0.90850600    2.07888800   -0.81199400
 C                 -2.16237600    2.20479400   -0.85925100
 O                 -2.90441300    1.42554600   -1.50897900
 C                 -2.78215400    3.37093800   -0.12967500
 C                 -4.00828100    3.33965700    0.56893500
 C                 -4.44756300    4.50755400    1.20364000
 C                 -3.72926800    5.69206000    1.13604300
 C                 -2.52587800    5.72328500    0.43859300
 C                 -2.05912700    4.56845200   -0.17332600
 C                 -4.92849900    2.15545500    0.78518500
 O                 -5.66689800    2.13969500    1.75528300
 O                 -4.94786300    1.18322200   -0.10032800
 H                 -1.94845300    6.64124600    0.37268500
 H                 -4.10690600    6.58458900    1.62699900
 H                 -5.37611200    4.45134700    1.76173400
 H                 -1.12001600    4.58941700   -0.71518200
 H                 -4.21903500    1.31901500   -0.79682600
 H                  2.21970000   -0.77754500   -3.44284200
 H                  0.74459500   -2.10879900   -2.26535700
 H                 -0.26195800   -1.16207000   -3.36815500
 H                  2.07696800    0.62224700   -0.86713400
 H                  3.49986900    0.18106500    0.55807000
 H                  3.35035400    1.77857100   -2.96202000
 H                  2.98506700    4.08398300   -3.77162200
 H                  0.71372000    4.80037600   -4.50108700
 H                 -1.16684800    3.17747400   -4.40737300
 H                 -0.80329800    0.90171700   -3.60173100
 H                  7.06407500   -3.10216900    0.63468200
 H                  8.18297400   -1.88900200    0.02619200
 H                  6.32889300   -0.22093600   -0.11883200
 H                  5.91717700   -1.66883300   -1.04574900
 H                  4.12207800   -1.08749400    2.80058600
 H                  5.24746500    0.12461000    2.18803600
 H                  5.97317100   -2.73668400    2.99762100
 H                  6.37206700   -1.27614200    3.89314400
 H                  8.31237500   -2.09057700    2.52542800
 H                  7.79778100   -0.48018500    2.03030800
 H                  4.57003500   -2.51987200    0.82809700
 H                 -0.63126600    0.36104800   -1.25621200
 H                  0.28121000    2.98539600   -0.34933000
 H                  6.65493700    5.85990400   -0.65895700
 H                  6.74336700    3.64950000    0.46473100
 H                  4.48412400    6.77565400   -1.43083400
 H                  2.39408200    5.46531400   -1.08298700
 H                  0.62422900   -2.06009900    2.12975800
 H                 -0.25190700   -4.06175700   -1.57741200
 H                  0.33511400    0.52951800    1.11463100
 H                 -3.41824200   -1.56103800    1.49417000
 H                 -2.28947900   -4.30847900    0.24545000
 H                 -3.12631900   -0.66793700   -1.88839600
 H                  2.52369000   -4.55713400    3.49206500
 H                  3.78074600   -3.61813100    2.70600400
 H                  2.42567800   -2.78697300    3.50368200
 H                  2.13324000   -6.75564200   -1.05296900
 H                  0.87996400   -6.08959400   -2.11991400
 H                  2.54552000   -5.51321100   -2.24509400
 H                 -0.27569700    3.23287100    2.60422800
 H                 -0.12841100    2.48781100    4.20205200
 H                  1.00764800    2.06020400    2.89008800
 H                 -4.29204600    0.06387400    4.69967000
 H                 -5.15876900    0.40463500    3.18987500
 H                 -4.69683000   -1.26047200    3.58102200
 H                 -5.51297400   -5.50998700    0.46551000
 H                 -5.01531800   -6.15531100   -1.09172900
 H                 -3.85756900   -6.10067200    0.25634300
 H                 -6.41964400   -1.86132900   -3.17298600
 H                 -6.16136800   -0.53902100   -2.01108100
 H                 -5.11547600   -0.67629400   -3.42110100
 H                  4.43141500   -6.07342900   -0.82678900
 H                  5.35802800   -5.19257600    0.41156600
 H                  4.29458600   -4.28886000   -0.70939100
 H                 -3.44415000    3.42601100    5.05304800
 H                 -4.15351900    2.70016900    3.57689500
 H                 -2.62439900    3.61382400    3.47714300
 H                 -7.46549600   -2.32949200   -0.89165100
 H                 -8.28383700   -3.89113500   -1.17953300
 H                 -7.15277700   -3.71077600    0.19210700
 H                  4.64355200    2.35773900    0.81192300
162
INT3_5e_diacid/PO_E(PBE1)/TZVP/PCM=-3660.29020199
 C                  3.25620000   -1.40920300    1.93692000
 C                  2.55849000   -0.49187800    1.14919100
 C                  1.31604500    0.00024600    1.56538800
 C                  0.75374100   -0.43906700    2.75858500
 C                  1.48012900   -1.35031200    3.54254800
 C                  2.73598200   -1.84005800    3.15472700
 P                  3.27508800    0.08880800   -0.37887500
 C                  4.58120700   -1.05044700   -0.84363800
 C                  5.90853100   -0.85821500   -0.44610900
 C                  6.85072900   -1.86297900   -0.64160800
 C                  6.42813800   -3.06731600   -1.22654400
 C                  5.11068200   -3.26993900   -1.65720900
 C                  4.19395800   -2.23956300   -1.46159400
 C                  8.28586500   -1.68849200   -0.23983800
 O                  7.36475600   -4.05108500   -1.40615300
 C                  7.33601000   -5.05179900   -0.39913000
 C                  4.67893300   -4.56522000   -2.27737200
 C                 -0.59603600    0.03626400    3.20149400
 O                  0.95760700   -1.72368500    4.74756800
 C                  0.26583400   -2.96813500    4.71907000
 C                  3.49492300   -2.80393800    4.01716400
 N                  2.04955700    0.17585000   -1.46776000
 C                  2.16272500    0.88346800   -2.73158000
 C                  0.82234700    1.48272700   -3.19478800
 C                 -0.07776400    0.53480900   -3.96290300
 C                 -1.09173600    1.08640300   -4.75389300
 C                 -1.98608800    0.27257200   -5.43933000
 C                 -1.88268500   -1.11450600   -5.33716700
 C                 -0.87736300   -1.67137500   -4.55470900
 C                  0.02328700   -0.85351000   -3.87375500
 N                  0.05567100    2.03362200   -2.10014100
 C                  0.58356400    3.03095700   -1.30700100
 O                  1.47860700    3.78605500   -1.68212100
 N                  0.00210900    3.08006400   -0.06826300
 C                  0.09933500    4.23982800    0.78853700
 C                 -0.90767400    5.32574600    0.39798800
 C                 -0.85656500    6.51211900    1.35671000
 C                 -1.09338900    6.05822000    2.79494800
 C                 -0.07534900    4.99529400    3.20094900
 C                 -0.09816300    3.80910800    2.24048400
 C                  3.98785300    1.72433200   -0.19835100
 C                  4.81899100    2.22655300   -1.20394600
 C                  5.17419700    3.57197500   -1.22776300
 C                  4.69910400    4.39149600   -0.19732300
 C                  3.95546100    3.88902100    0.87817500
 C                  3.58179600    2.55069600    0.85201600
 C                  6.02095400    4.13394300   -2.33098500
 O                  4.98134500    5.73027400   -0.20521300
 C                  4.06996300    6.46984500   -1.01326000
 C                  3.57930800    4.79651200    2.01058100
 O                 -3.75056700    3.18286500    2.51533200
 C                 -4.24196900    2.09101800    2.48296500
 C                 -5.47445100    1.61545700    1.82281200
 C                 -5.56410500    0.24636800    2.03853400
 C                 -4.40059200   -0.15198200    2.85794900
 O                 -3.65742000    0.99943000    3.10112000
 C                 -6.58839200   -0.51250800    1.49688300
 C                 -7.53716000    0.16285100    0.72853100
 C                 -7.44940300    1.54316300    0.51582500
 C                 -6.40942600    2.29646800    1.06026500
 O                 -1.74395700    0.72176400   -0.21777500
 C                 -3.06375600    0.62744800   -0.71290100
 C                 -3.12545900   -0.31066000   -1.91653500
 O                 -4.49626800   -0.55270300   -2.26584700
 C                 -5.13833400   -1.47115400   -1.53571500
 C                 -6.57303100   -1.58159900   -1.90117200
 C                 -7.20143800   -0.64362900   -2.72267000
 C                 -8.56749700   -0.74208100   -2.96296200
 C                 -9.30401700   -1.78019700   -2.39518400
 C                 -8.67335300   -2.72655700   -1.58750600
 C                 -7.31055000   -2.62500200   -1.33765800
 O                 -4.07040500   -1.21969700    3.28078500
 C                 -3.52544100    2.02613400   -1.07205100
 O                 -4.62062800   -2.13031500   -0.65703200
 O                 -0.21643600   -1.33015000   -0.73506800
 C                  0.21799100   -2.49543100   -0.52303700
 O                  1.14878100   -3.00336000   -1.20287300
 C                 -0.45096700   -3.31756300    0.55337900
 C                  0.15439500   -4.34350400    1.31525000
 C                 -0.63841000   -5.06245800    2.21731500
 C                 -1.99103700   -4.80023300    2.38107600
 C                 -2.57855000   -3.76813700    1.65799400
 C                 -1.80462300   -3.03817400    0.76740600
 C                  1.61683400   -4.73793800    1.36718800
 O                  2.06023600   -5.25728800    2.37731100
 O                  2.37624100   -4.54313500    0.31111300
 H                 -3.62716700   -3.51761000    1.78027300
 H                 -2.57672100   -5.38852100    3.08221600
 H                 -0.14660600   -5.82768100    2.80839300
 H                 -2.27329300   -2.24571600    0.19912000
 H                  1.86005900   -4.03079700   -0.40387200
 H                  1.08610900    2.31420800   -3.85981600
 H                  2.83886000    1.72843900   -2.58284000
 H                  2.57815600    0.24589400   -3.52447600
 H                 -0.54972200    1.37514600   -1.61535200
 H                 -0.78066200    2.45267300    0.09147200
 H                 -1.17804100    2.16885000   -4.81729100
 H                 -2.76517100    0.71869200   -6.05186400
 H                 -2.58395200   -1.75494100   -5.86508600
 H                 -0.79022400   -2.75004300   -4.45872700
 H                  0.78078000   -1.32255700   -3.25416800
 H                  0.12996800    6.99533300    1.28588400
 H                 -1.59509000    7.26829200    1.06331500
 H                 -1.91576500    4.88584000    0.41749300
 H                 -0.70848600    5.63863800   -0.63391400
 H                  0.66640300    3.06903900    2.50934700
 H                 -1.07130400    3.30490500    2.33016600
 H                  0.92806600    5.44436000    3.20934400
 H                 -0.27143800    4.64718800    4.22212700
 H                 -1.04491500    6.91305700    3.48091600
 H                 -2.10446000    5.63565700    2.87847400
 H                  1.11128000    4.63877800    0.65660400
 H                  1.23255800   -0.43966800   -1.30572900
 H                 -6.79538600   -3.33944600   -0.70287000
 H                 -9.05978600   -0.00927800   -3.59604300
 H                 -9.24625100   -3.54116400   -1.15368500
 H                -10.37095300   -1.85566100   -2.58666300
 H                 -1.29844200   -0.16472800   -0.21295800
 H                 -6.61721800    0.16136800   -3.15530100
 H                 -3.71848500    0.20523700    0.06274400
 H                 -2.67736700    0.14413500   -2.80106100
 H                 -2.62502900   -1.25840800   -1.71002100
 H                 -4.55136300    2.00486900   -1.45186200
 H                 -3.49167900    2.68355200   -0.19779000
 H                 -2.86949700    2.44686700   -1.84249500
 H                 -8.34738500   -0.39438900    0.26833000
 H                 -6.63082500   -1.58607800    1.64409100
 H                 -8.20240100    2.03083000   -0.09609800
 H                 -6.32266200    3.36474000    0.88969600
 H                  5.18066200    1.56907500   -1.99194900
 H                  2.95939100    2.15213900    1.64821300
 H                  0.78143100    0.71935500    0.95239600
 H                  4.21303600   -1.80103300    1.60447300
 H                  6.20843400    0.07250300    0.02914500
 H                  3.15493100   -2.38239400   -1.75044300
 H                  5.40112900    4.46896900   -3.17187700
 H                  6.59682100    4.99424600   -1.97970500
 H                  6.71270500    3.37852100   -2.71597800
 H                  4.47186200    5.22048000    2.48284200
 H                  2.97478300    5.64219200    1.66587600
 H                  3.00679500    4.25590600    2.76862200
 H                 -1.30419400   -0.79474500    3.28748000
 H                 -0.54887900    0.51563400    4.18462600
 H                 -1.01136000    0.74549500    2.48316900
 H                  3.23146300   -2.66972500    5.06951100
 H                  3.26540000   -3.83690400    3.72939900
 H                  4.57325000   -2.65654400    3.90139600
 H                  8.56618100   -2.38046200    0.56266500
 H                  8.95600400   -1.89359300   -1.08056400
 H                  8.46975500   -0.67057400    0.11498000
 H                  4.22973100   -5.21705900   -1.51815800
 H                  3.91525600   -4.39003300   -3.04078900
 H                  5.52357100   -5.08702000   -2.73433300
 H                  4.22385400    7.52303000   -0.76965800
 H                  3.03393600    6.17680700   -0.80686700
 H                  4.26613800    6.30960100   -2.08015900
 H                  0.01422400   -3.20128600    5.75581100
 H                  0.89071000   -3.76385300    4.29871200
 H                 -0.65372500   -2.89118000    4.12825200
 H                  6.36661700   -5.56231900   -0.36563000
 H                  8.11759300   -5.77006900   -0.65435900
 H                  7.54283300   -4.62340400    0.59000000
