12 Benzene C6H6, electronic energy = -232.198358 a.u. C -1.39129000 0.03393100 0.00000000 C -0.66619400 1.22193800 -0.00000900 C 0.72499300 1.18779700 -0.00000100 C 1.39128800 -0.03399200 -0.00000200 C 0.66624700 -1.22190900 -0.00000100 C -0.72504400 -1.18776700 0.00000500 H -2.47458800 0.05980300 0.00000600 H -1.18530700 2.17316000 0.00001900 H 1.28958300 2.11283300 0.00002000 H 2.47458900 -0.05972200 0.00001300 H 1.18524100 -2.17319500 -0.00000900 H -1.28951700 -2.11287400 0.00000000 18 Naphthalene C10H8, electronic energy = -385.8153543 a.u. C -2.42395600 -0.70787700 0.00000100 C -1.24134400 -1.39813700 0.00000100 C -0.00000700 -0.71050100 -0.00000100 C 0.00000000 0.71050400 -0.00000100 C -1.24134500 1.39813500 -0.00000100 C -2.42395500 0.70787800 0.00000100 H 1.23605100 -2.48293100 -0.00000400 H -3.36606600 -1.24303300 0.00000000 H -1.23606400 -2.48292600 0.00000100 C 1.24135300 -1.39814000 -0.00000100 C 1.24135300 1.39814300 -0.00000100 H -1.23606600 2.48292700 0.00000200 H -3.36606700 1.24303100 0.00000200 C 2.42395100 0.70788200 0.00000100 C 2.42395100 -0.70788600 0.00000100 H 1.23606000 2.48293100 -0.00000300 H 3.36607200 1.24302000 0.00000400 H 3.36607100 -1.24302600 0.00000100 24 Anthracene C14H10, electronic energy = -539.4252816 a.u. C -3.64546100 -0.71362900 0.00006600 C -2.47203000 -1.40362400 -0.00032400 C -1.21715500 -0.71718200 -0.00012300 C -1.21713500 0.71710000 -0.00002400 C -2.47191300 1.40362300 0.00003500 C -3.64538600 0.71369400 0.00023300 C 0.00003800 -1.39898700 0.00003300 C 0.00000800 1.39896100 -0.00000300 C 1.21716500 0.71722400 0.00002900 C 1.21718800 -0.71719400 -0.00003800 C 2.47195200 -1.40363900 0.00012300 H 2.46743200 -2.48829500 0.00029400 C 3.64538900 -0.71371900 0.00013100 C 3.64537400 0.71368100 -0.00003000 C 2.47198000 1.40365800 -0.00020100 H 0.00005100 -2.48488700 0.00008200 H -4.58969200 -1.24494500 0.00013600 H -2.46757600 -2.48828400 -0.00046900 H -2.46735000 2.48827500 0.00014100 H -4.58956900 1.24511300 0.00039200 H -0.00009800 2.48485100 -0.00011800 H 4.58964300 -1.24499500 0.00042200 H 4.58958800 1.24505400 -0.00001800 H 2.46748500 2.48831200 -0.00032000 21 Carbene ImMe4, electronic energy = -383.3632017 a.u. C 0.67825000 0.63258700 -0.00000600 C -0.67824900 0.63259500 0.00000200 C -0.00000700 -1.56717300 -0.00006500 N -1.05609300 -0.70877300 -0.00004400 N 1.05608300 -0.70878100 -0.00004800 C -2.43474600 -1.15506800 0.00009800 H -2.42202600 -2.24232800 -0.00028700 H -2.95904200 -0.79865200 0.88988500 H -2.95943300 -0.79802100 -0.88919900 C -1.66505200 1.74939900 0.00002200 H -2.30901600 1.71581600 -0.88329000 H -2.30939800 1.71541900 0.88303800 H -1.14862700 2.70933600 0.00035200 C 1.66507400 1.74937500 0.00000700 H 2.30922100 1.71557400 0.88317600 H 2.30923600 1.71558000 -0.88315100 H 1.14866800 2.70932300 0.00000000 C 2.43473600 -1.15507500 -0.00002800 H 2.95925400 -0.79830000 -0.88953600 H 2.95919400 -0.79838300 0.88955000 H 2.42200400 -2.24233300 -0.00007600 33 Carbene ImiPr2Me2, electronic energy = -540.5881408 a.u. C -0.67858000 1.25833300 -0.18291600 C 0.67856700 1.25834900 -0.18291500 C 2.45044700 -0.53215000 -0.06521700 H 3.06618300 0.25007100 -0.51881200 C 2.67092600 -1.82930000 -0.83130500 H 3.72701300 -2.10472600 -0.78392200 H 2.06926800 -2.62866400 -0.39903500 H 2.37935900 -1.71564600 -1.87649600 C 2.82668700 -0.67411800 1.40831500 H 3.87705500 -0.95543700 1.51325100 H 2.66033400 0.26070100 1.94877600 H 2.20529500 -1.44863900 1.86394100 C 1.65150500 2.38851200 -0.21879900 H 2.35783000 2.33967100 0.61450400 H 2.23051800 2.39409900 -1.14666300 H 1.12298600 3.33937300 -0.15139400 C -1.65152300 2.38849000 -0.21876200 H -2.35778300 2.33970400 0.61460100 H -1.12297500 3.33934000 -0.15144200 H -2.23061300 2.39405300 -1.14658200 C -2.45043400 -0.53218900 -0.06528700 H -3.06614700 0.24998000 -0.51900500 C -2.67082100 -1.82940800 -0.83127700 H -2.37912000 -1.71586100 -1.87644100 H -2.06922700 -2.62874300 -0.39886000 H -3.72691700 -2.10482000 -0.78399100 C -2.82679400 -0.67403500 1.40822700 H -2.66062000 0.26086600 1.94859700 H -3.87713600 -0.95547600 1.51309400 H -2.20534800 -1.44842800 1.86399700 C 0.00001300 -0.93628200 -0.15494700 N 1.05795900 -0.08418000 -0.17991900 N -1.05794600 -0.08419700 -0.17991200 21 Carbene CAAC, electronic energy = -329.1906905 a.u. C 0.47219800 1.30841500 -0.34790000 C -0.22772800 -1.02895500 -0.11757900 H 1.00890300 2.09087600 0.19207700 H 0.56916300 1.50560600 -1.41878200 C 0.99423800 -0.11557900 -0.02780600 N -1.25791900 -0.22781000 -0.07078900 C -2.64091000 -0.67533200 -0.03609600 H -3.11404000 -0.35096900 0.89484000 H -3.19367900 -0.24765700 -0.87654800 H -2.64639800 -1.76037400 -0.09695100 C 2.09867100 -0.56250300 -0.98013200 H 1.74084700 -0.57786200 -2.01263800 H 2.95505100 0.11673200 -0.92214400 H 2.43349400 -1.56994800 -0.72516600 C 1.48591100 -0.20216300 1.42558500 H 1.71441700 -1.23665000 1.68918700 H 2.39085600 0.39956300 1.55025700 H 0.72981700 0.16531500 2.12592700 C -1.00072200 1.23029800 0.03062500 H -1.20542000 1.55814700 1.05560000 H -1.66751900 1.77680400 -0.64031600 15 Carbene DAC, electronic energy = -453.9994789 a.u. C -0.00000100 -1.41429200 -0.00001800 C 0.77258400 0.76598300 -0.00000100 N -1.09093700 -0.58647600 -0.00001400 O 1.51399700 1.70007600 0.00000000 C -0.77258300 0.76598400 -0.00000300 O -1.51399500 1.70007800 0.00000300 N 1.09093600 -0.58647700 -0.00000400 C 2.46751500 -1.05446000 0.00001100 H 2.98547900 -0.69020700 0.88775100 H 2.44094900 -2.14131900 -0.00010200 H 2.98555700 -0.69002000 -0.88760700 C -2.46751600 -1.05445900 0.00001300 H -2.44095000 -2.14131800 -0.00040300 H -2.98540000 -0.69045500 0.88790300 H -2.98563800 -0.68977100 -0.88745500 3 Carbene CH2, electronic energy = -39.1188825 a.u. C 0.00000000 0.00000000 0.17479400 H 0.00000000 0.86120000 -0.52438200 H 0.00000000 -0.86120000 -0.52438200