1B-DTACrs Ground state, PBE0/6-31G(d,p) C -0.12829600 -1.35647400 -0.46490500 C 0.98280300 -0.51919800 -0.25969200 C 0.77944100 0.87898800 -0.33252800 C -0.50199300 1.38624500 -0.58589000 C -1.55407600 0.50477300 -0.78328900 C -1.42102200 -0.89084300 -0.73052800 O 0.01018300 -2.70399000 -0.44809900 O -2.77505900 1.05279600 -1.10351100 C -2.56192800 -1.79881900 -1.01858200 N 1.85504200 1.73478500 -0.14448900 C 1.59633800 3.14387000 -0.17215400 C 1.16750600 -3.32478500 -0.07803700 C 3.50417900 -0.08147100 0.03602000 C 3.43342800 -3.45245800 0.64938700 C 3.35508700 -4.83263200 0.77155200 C 2.14400500 -5.45579900 0.42817000 C 1.05479500 -4.71513700 0.01351700 C 1.64941100 3.84046400 -1.37724600 C 1.39233000 5.20639000 -1.39830600 C 1.07508300 5.90055900 -0.22672700 C 1.02884400 5.18469700 0.97272300 C 1.28484100 3.81806300 1.00513300 C 3.17690300 1.29821700 -0.00411700 C -3.74435200 1.10715500 -0.13231600 C 4.20277700 2.26063200 0.08497600 C 5.52410100 1.87087200 0.16035100 C 5.89549500 0.51787200 0.13893300 C 4.87374000 -0.41489300 0.08008900 C 2.36540200 -2.64724000 0.20023300 C -5.05667200 1.26509500 -0.57359200 C -6.08248400 1.37869200 0.35279700 C -5.83435200 1.33188400 1.72946600 C -4.51212000 1.17614600 2.14325700 C -3.46546800 1.06708800 1.23011100 C -3.10370000 -2.65342100 -0.03988200 C -4.17376400 -3.47766000 -0.39629300 C -4.71036200 -3.46562200 -1.67886000 C -4.18016600 -2.61061900 -2.63892900 C -3.11396700 -1.78517900 -2.30361400 B 2.35533800 -1.10799400 0.00636200 C 7.34197500 0.11399900 0.17835200 C -6.96036900 1.42804500 2.72104000 C 4.52128100 -5.64753400 1.25668700 C 0.76538900 7.37052200 -0.26158600 C -2.56963700 -2.68492900 1.36356400 H -0.70369800 2.44741600 -0.64965000 H 4.36051000 -2.97015400 0.94240000 H 2.05560200 -6.53705700 0.50536800 H 0.10647100 -5.18119200 -0.23435400 H 1.89560100 3.30550800 -2.28950500 H 1.43839400 5.74407100 -2.34198000 H 0.78892600 5.70505700 1.89646100 H 1.24926100 3.26632400 1.93963300 H 3.96064100 3.31650300 0.08044900 H 6.29369300 2.63750800 0.22072800 H 5.14515900 -1.46465800 0.03877500 H -5.25058600 1.29102300 -1.64076800 H -7.10334100 1.50026800 -0.00202600 H -4.28650600 1.14435200 3.20668500 H -2.44108800 0.96556300 1.57350700 H -4.59924500 -4.13608800 0.35744600 H -5.54438900 -4.11738200 -1.92387600 H -4.59128900 -2.58667500 -3.64401800 H -2.69105000 -1.11398800 -3.04542200 H 7.45155400 -0.97294600 0.13692200 H 7.89997600 0.53732200 -0.66441600 H 7.83077200 0.46338300 1.09501800 H -7.64958400 2.24024100 2.46796400 H -7.54845000 0.50303700 2.74962500 H -6.58611300 1.60981000 3.73224500 H 4.84773100 -6.36834200 0.49852100 H 5.37636900 -5.01159400 1.50040600 H 4.26443500 -6.21989400 2.15501400 H 1.32063800 7.87757300 -1.05555700 H -0.30125700 7.54092700 -0.44929100 H 1.01085400 7.85397800 0.68788800 H -2.42505400 -1.67292600 1.75380200 H -3.25915900 -3.20992300 2.02987400 H -1.60132700 -3.19435000 1.40889200 2B-DTACrs Ground state, PBE0/6-31G(d,p) C -1.19046700 1.38077700 -0.13123600 C -1.20250800 -0.02446200 -0.06892400 C 0.03927700 -0.68822400 -0.03497500 C 1.24857300 0.03363000 -0.03022800 C 1.17066400 1.43847700 -0.02258000 C -0.02850600 2.16052900 -0.08699800 O -2.35033400 2.06936700 -0.23359800 O 2.29634700 2.18398100 0.04597600 C -0.05485500 3.64570000 -0.13653300 N 0.07156800 -2.07733900 -0.00650800 C 1.23241100 -2.76273800 -0.44831600 C -1.05731900 -2.79673200 0.46314600 C -2.36000200 -2.25114400 0.38570000 C -3.42078000 -3.01487500 0.91076900 C -3.25061900 -4.25935800 1.49765300 C -1.93906400 -4.74548100 1.59776600 C -0.86374400 -4.03225100 1.10367700 C 1.09560200 -4.03226900 -1.03476400 C 2.20211500 -4.71573700 -1.50110100 C 3.48969800 -4.16546400 -1.42608500 C 3.60245000 -2.89006600 -0.89414400 C 2.50830400 -2.15419800 -0.39860700 C -3.56228200 1.46221600 -0.41457700 C 3.53619800 1.64272700 0.23814000 C -4.61336200 2.35045500 -0.65410200 C -5.88026000 1.84873400 -0.88429800 C -6.12779400 0.46546100 -0.89080100 C -5.06236500 -0.38538800 -0.63196200 C -3.75565600 0.07240200 -0.36746600 C 3.79586900 0.26278300 0.24618700 C 5.12541400 -0.12059000 0.51627000 C 6.15055800 0.79012800 0.72916800 C 5.83679700 2.15873300 0.66765400 C 4.54562400 2.58931000 0.42989600 C -0.56194900 4.40744600 0.93249200 C -0.55456500 5.79984100 0.81975700 C -0.05989000 6.43758600 -0.31258000 C 0.44808700 5.68078200 -1.36299600 C 0.44898700 4.29436100 -1.26774200 B -2.50844300 -0.78261600 -0.06022400 B 2.58906400 -0.66219300 -0.01575700 C -7.50707900 -0.06074900 -1.17280200 C 7.55556900 0.34283400 1.02024700 C -4.40920100 -5.04879400 2.03643300 C 4.68319600 -4.92280100 -1.93376800 C -1.09867000 3.75715300 2.17591300 H -4.41797800 -2.58420100 0.89415200 H -1.75426600 -5.69136800 2.10198700 H 0.13914300 -4.41969100 1.24130100 H 0.11148400 -4.47086600 -1.15288200 H 2.06067600 -5.68987400 -1.96387000 H 4.57856100 -2.41338300 -0.89991700 H -4.40874100 3.41609600 -0.67090800 H -6.69768200 2.53915200 -1.07918300 H -5.23875200 -1.45752900 -0.65846500 H 5.35386700 -1.18093700 0.58533800 H 6.62194400 2.89484200 0.82439500 H 4.28980800 3.64349900 0.40130900 H -0.94106900 6.39348300 1.64494700 H -0.06662500 7.52248700 -0.37036100 H 0.84110300 6.16505700 -2.25222100 H 0.84293800 3.69365800 -2.08265700 H -7.87031400 0.27265900 -2.15118900 H -7.52422800 -1.15365500 -1.16599300 H -8.22837200 0.28884400 -0.42554400 H 7.62882800 -0.74758300 1.04264100 H 8.25649100 0.70879200 0.26159900 H 7.90327100 0.72037400 1.98826700 H -4.58442500 -5.95349700 1.44268900 H -4.22935300 -5.37097700 3.06763900 H -5.33075100 -4.46098400 2.02403000 H 4.90480400 -5.78830000 -1.29847800 H 4.51515600 -5.30264300 -2.94716600 H 5.57500800 -4.29102600 -1.95526100 H -0.44660800 2.94775600 2.51816900 H -1.19601600 4.48451500 2.98615000 H -2.08682800 3.31948000 1.99625800