DMPAgg Energy: -721.510888192746 13 -1 1 C 0.00000000 1.96856600 -1.16940200 H 0.68426100 2.59642800 -1.75403000 H -0.56892700 2.59275800 -0.46977300 H -0.71059200 1.48240100 -1.85447900 O 0.79012700 1.01319200 -0.47907700 P 0.00000000 0.00000000 0.60792100 O -1.08622300 0.77968900 1.29598800 O 1.08622300 -0.77968900 1.29598800 O -0.79012700 -1.01319200 -0.47907700 C 0.00000000 -1.96856600 -1.16940200 H 0.71059200 -1.48240100 -1.85447900 H 0.56892700 -2.59275800 -0.46977300 H -0.68426100 -2.59642800 -1.75403000 DMPAgt Energy: -721.508472770384 13 -1 1 C -2.12174700 -1.02212300 -0.03692900 H -3.13194400 -1.03615100 -0.46420800 H -2.18442000 -0.97356900 1.05707100 H -1.60121000 -1.94808500 -0.32014300 O -1.45871700 0.11688700 -0.56378900 P 0.02061400 0.52465100 0.08081300 O 0.00214200 0.31989500 1.57874700 O 0.44971100 1.80717300 -0.57269300 O 0.87290600 -0.77046300 -0.59323400 C 2.15338300 -1.03584500 -0.05081800 H 2.86183300 -0.22286000 -0.27155800 H 2.10359600 -1.17185300 1.03787300 H 2.52477700 -1.95737200 -0.51699500 DMPAtt Energy: -721.505002188589 13 -1 1 C 0.00000000 2.51894200 -0.49148600 H -0.08348600 3.11128500 -1.41137000 H 1.02015200 2.58789900 -0.09540000 H -0.69416000 2.93553500 0.25488200 O -0.33220600 1.18174100 -0.82181800 P 0.00000000 0.00000000 0.31776000 O -1.26200100 -0.39007600 1.04901900 O 1.26200100 0.39007600 1.04901900 O 0.33220600 -1.18174100 -0.82181800 C 0.00000000 -2.51894200 -0.49148600 H 0.69416000 -2.93553500 0.25488200 H -1.02015200 -2.58789900 -0.09540000 H 0.08348600 -3.11128500 -1.41137000 DEPAgg Energy: -800.036739864015 19 -1 1 C -1.94569200 -0.78207600 0.43382600 H -2.30814300 -0.07098600 1.18668500 H -1.32302200 -1.52572500 0.95693800 O -1.16807800 -0.09613400 -0.54006800 P 0.00000000 0.98820800 -0.00000300 O -0.51267700 1.67653500 1.23475700 O 0.51271200 1.67651700 -1.23475800 O 1.16806000 -0.09615000 0.54006500 C 1.94568300 -0.78209200 -0.43382500 H 1.32301700 -1.52575400 -0.95692100 H 2.30812800 -0.07101300 -1.18669800 C -3.10837600 -1.47179200 -0.27084900 H -3.72579400 -2.02155300 0.45211400 H -3.73905400 -0.73371500 -0.77857500 H -2.74292800 -2.17935500 -1.02416100 C 3.10837000 -1.47179600 0.27085700 H 3.72573500 -2.02164300 -0.45208700 H 3.73909800 -0.73370100 0.77849100 H 2.74292700 -2.17928200 1.02424400 DEPAgt Energy: -800.034607928763 19 -1 1 C 2.34394700 -0.32415100 0.16281100 H 2.34529400 -0.13133300 1.24536300 H 2.85744100 0.51797300 -0.32707400 O 1.00921700 -0.42011400 -0.30929000 P -0.00467100 0.89598800 0.01107900 O 0.28374500 1.99936400 -0.96661900 O -0.02797700 1.09746800 1.50876800 O -1.41176000 0.15482000 -0.48024100 C -1.96679500 -0.86135100 0.34785500 H -1.29929600 -1.73597200 0.35854900 H -2.05200200 -0.49484900 1.37889300 C 3.06797800 -1.62893300 -0.15009200 H 4.10934800 -1.58556500 0.19562300 H 2.57230300 -2.47195700 0.34480900 H 3.06648600 -1.82021000 -1.22913300 C -3.33232100 -1.24413300 -0.21029100 H -3.79014000 -2.03340700 0.40071200 H -4.00101300 -0.37616600 -0.21706800 H 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-0.48555400 0.16453000 0.02997100 O -0.25187900 1.37747100 -0.82864500 O -1.55320100 0.02336400 1.08316700 O -0.64205900 -1.14884400 -1.01459000 H -1.13840700 -1.81548400 -0.52079700 MPAgt Energy: -682.270839420009 10 -1 1 C 2.19576000 -0.11109000 -0.01998800 H 2.99779700 -0.65324900 -0.53636400 H 2.29134500 -0.28576800 1.06229800 H 2.30491800 0.96482100 -0.21433300 O 0.96328300 -0.59969300 -0.51779500 P -0.42235700 0.13678700 0.10283400 O -0.36224900 1.60527400 -0.21752300 O -0.66780000 -0.40382100 1.49514900 O -1.50872900 -0.60523500 -0.92092200 H -1.82931200 -1.38327200 -0.44544800 TMPC1 Energy: -761.286283331785 17 0 1 C 1.35083000 2.04765500 -0.47505900 H 2.13164500 2.69812200 -0.07982000 H 0.48490100 2.64110800 -0.77837300 H 1.73359500 1.48022400 -1.32828400 O 0.99178500 1.16022200 0.60438900 P -0.05560600 -0.03558900 0.40908600 O -0.32041400 -0.79463900 1.65091000 O 0.49406000 -0.93167400 -0.82585900 C 1.35434000 -2.05954900 -0.55450400 H 2.35355200 -1.71669800 -0.26806400 H 0.93351000 -2.67693300 0.24237600 H 1.41290800 -2.62586500 -1.48491100 O -1.28753600 0.72363000 -0.29101200 C -2.50610900 0.00319800 -0.57157900 H -2.89273100 -0.45864400 0.34057900 H -3.21449800 0.74323800 -0.94491500 H -2.32631200 -0.75884900 -1.33545600 TMPC3 Energy: -761.287697013480 17 0 1 C 2.33457400 -1.20948100 -0.07435800 H 2.73905700 -2.09189600 -0.57111700 H 2.32470800 -1.35568700 1.00870000 H 2.93609100 -0.33262200 -0.33168200 O 0.98972000 -1.05184900 -0.57524500 P 0.00018000 -0.00058300 0.12838400 O -0.00071700 -0.00108200 1.61417000 O -1.40400600 -0.33161400 -0.57721700 C -2.21762400 -1.41312700 -0.07424100 H -1.75778800 -2.37478400 -0.32055000 H -2.34759600 -1.32304200 1.00721500 H -3.18007200 -1.32521900 -0.57921500 O 0.41608300 1.38183000 -0.57567400 C -0.11797500 2.62563200 -0.07390100 H 0.02343700 2.69404300 1.00772000 H 0.43761300 3.41668800 -0.57843300 H -1.18063700 2.70484800 -0.32167700 TMPCs Energy: -761.283434136984 17 0 1 C -0.50511100 2.53506800 0.00000000 H -0.06217500 3.53128200 0.00000000 H -1.11328100 2.39489300 0.89736800 H -1.11328100 2.39489300 -0.89736800 O 0.60372400 1.61153300 0.00000000 P 0.40637600 0.02986000 0.00000000 O 1.65074200 -0.77161000 0.00000000 O -0.55130200 -0.18790300 -1.28644400 C -0.55130200 -1.43785300 -2.00402800 H 0.46651000 -1.82087700 -2.10748000 H -1.17715800 -2.17246600 -1.48698900 H -0.97710100 -1.22569500 -2.98572200 O -0.55130200 -0.18790300 1.28644400 C -0.55130200 -1.43785300 2.00402800 H 0.46651000 -1.82087700 2.10748000 H -0.97710100 -1.22569500 2.98572200 H -1.17715800 -2.17246600 1.48698900 TEPC1 Energy: -879.075881817874 26 0 1 C -1.56720600 -1.57369400 -0.62111400 H -0.79034200 -2.31765200 -0.82181700 H -1.61843800 -0.88082700 -1.46796900 O -1.19300400 -0.82800300 0.56786000 P 0.15564800 0.03110700 0.65842200 O 0.35943900 0.66624800 1.98067700 O 0.12991100 1.07641300 -0.58206300 C -0.29571700 2.45321100 -0.38045000 H 0.00444200 2.76950000 0.62243700 H 0.27052700 3.02706800 -1.11896700 O 1.24735100 -1.03789500 0.16099100 C 2.66685100 -0.72051100 0.18118800 H 2.83317400 0.17253300 0.79162300 H 3.14504500 -1.56622500 0.68280800 C -1.79285500 2.61629200 -0.59141200 H -2.06256200 3.67435900 -0.49708000 H -2.08753800 2.27576200 -1.58908800 H -2.36215800 2.05434600 0.15518300 C -2.90935800 -2.22839500 -0.35498300 H -3.21909600 -2.80360200 -1.23428900 H -2.84567400 -2.90803200 0.49974900 H -3.67623300 -1.47732400 -0.14374600 C 3.18900900 -0.54555600 -1.23467700 H 4.26877000 -0.35948100 -1.20921800 H 3.01024200 -1.44791400 -1.82742000 H 2.70120100 0.29869400 -1.72956000 TEPC3 Energy: -879.077450188914 26 0 1 C -2.40486200 -1.09894600 0.11775400 H -2.45796000 -1.02047700 1.20803100 H -2.05076000 -2.10106200 -0.14882500 O -1.43921700 -0.12994200 -0.37437000 P -0.00119600 -0.00175400 0.33004300 O -0.00266500 -0.00172600 1.81657700 O 0.60831500 1.30803400 -0.37279600 C 0.24753800 2.62854500 0.11630000 H -0.79598300 2.82161000 -0.15655600 H 0.33550700 2.63612300 1.20713100 O 0.82968500 -1.18388200 -0.37228200 C 2.15765500 -1.52308800 0.11202000 H 2.84134500 -0.71433700 -0.16926700 H 2.12603100 -1.59680400 1.20346700 C 1.17951600 3.63604100 -0.52940300 H 0.91944300 4.64595200 -0.19436600 H 2.21924800 3.43704400 -0.25286700 H 1.09623000 3.60037700 -1.61970200 C -3.74129000 -0.79735900 -0.53297800 H -4.48793700 -1.52409200 -0.19510200 H -4.08759700 0.20493300 -0.26344600 H -3.66631600 -0.85852200 -1.62274100 C 2.56678300 -2.83592900 -0.52792400 H 3.57439100 -3.10897700 -0.19630900 H 1.87976000 -3.63836200 -0.24294400 H 2.57154600 -2.75254700 -1.61879600 TEPCs Energy: -879.073493259711 26 0 1 C -1.47578800 1.92394200 0.00000000 H -1.91033500 1.45996000 0.89109000 H -1.91033500 1.45996000 -0.89109000 O -0.04477400 1.66770100 0.00000000 P 0.57164000 0.19688300 0.00000000 O 2.05111900 0.12501100 0.00000000 O -0.14776100 -0.47019700 -1.28692100 C 0.46593300 -1.57281300 -2.00386100 H 1.54639800 -1.40856700 -2.04599300 H 0.27215300 -2.49918400 -1.44933500 O 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-0.84641500 -0.23920200 C -2.56066100 -0.43048100 0.00324800 H -2.68438300 -0.10814100 1.04048800 H -2.83892500 0.37658600 -0.68163300 H -3.17890400 -1.30657200 -0.19262800 O -0.00010600 1.23740700 -1.10881500 H -0.00007900 2.13564200 -0.74719000 DMPA-2W1 Energy: -874.313171216520 19 -1 1 C 1.41016800 -1.34359300 -1.75170500 H 2.10976200 -1.01555600 -2.52773000 H 0.56325300 -1.86517300 -2.21011100 H 1.92551600 -2.03522500 -1.07146400 O 0.97339900 -0.17528100 -1.06196300 P -0.23046000 -0.34873600 0.08411000 O -1.23959000 -1.36127300 -0.38309700 O -0.60980300 1.06688100 0.46652700 O 0.61332200 -1.05166000 1.32566800 C 1.52044600 -0.23966500 2.06869500 H 2.37845400 0.06391700 1.45424000 H 1.02348700 0.66061500 2.44503100 H 1.87538000 -0.84722200 2.90767100 O 1.25647600 2.86947500 -0.63375900 H 0.51456600 2.43944900 -0.15412400 H 1.57947900 2.12200200 -1.15600500 O -3.52720600 0.46690200 -0.06100200 H -3.04354600 -0.35598000 -0.26245800 H -2.78591400 1.04341100 0.19238000 DMPA-2W2 Energy: 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C 2.04432800 -1.29007400 0.15810200 H 2.19174000 -0.88254800 1.16782900 H 2.68610800 -0.72218300 -0.53100500 O 0.67981500 -1.14532000 -0.22458400 P 0.04738400 0.40548400 -0.20445300 O 0.57966700 1.19749500 -1.37072100 O 0.15173900 0.94300000 1.20952800 O -1.51285700 -0.01549400 -0.54499700 C -2.28945700 -0.65339100 0.46884700 H -1.91771200 -1.67649100 0.62541500 H -2.18090700 -0.10689400 1.41360900 C 2.40362700 -2.76972100 0.11664500 H 3.45317400 -2.91790200 0.40136000 H 1.77222500 -3.33897500 0.80807100 H 2.25538400 -3.17336000 -0.89103900 C -3.74269500 -0.67799300 0.01416200 H -4.37025900 -1.17325700 0.76635200 H -4.11497900 0.34124300 -0.13477000 H -3.84284300 -1.21857600 -0.93352400 O 1.42031600 3.44254100 0.34921400 H 1.03301100 2.79469000 0.96836100 H 1.28003200 2.96129500 -0.48791100 DEPAtt-1W1 Energy: -876.427851039796 22 -1 1 C 2.54286900 -0.22194500 -0.09038100 H 2.54192900 -0.62847200 -1.10832300 H 2.91312600 -1.00853200 0.58449600 O 1.21150800 0.14014100 0.27833400 P 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