178
Table S1. (3 (ground state), B3LYP-D3/6-31G(d), total electronic energy –3624.5988057 Hartree) 
 C                  2.80172400   -0.99620000    0.54942700
 C                  1.40549200   -1.02225500    0.50903900
 C                  0.69782600    0.02042300   -0.14156900
 C                  1.43425500    1.05897100   -0.76604600
 C                  2.83148300    1.05134000   -0.71102200
 C                  3.52651200    0.03986500   -0.04469100
 C                 -0.75058800    0.03192800   -0.15326400
 C                 -1.46001600    1.08007500   -0.79178700
 C                 -0.72046500    2.13908100   -1.47953500
 C                  0.72284900    2.13135500   -1.46366400
 C                 -1.48573800   -0.99789500    0.48679200
 C                 -2.88154600   -0.94383300    0.51272700
 C                 -3.57956600    0.10546800   -0.08988000
 C                 -2.85802100    1.09786000   -0.75525900
 C                  0.66625700   -2.11664200    1.14077000
 C                 -0.77508200   -2.10651700    1.12562600
 N                  1.42273000    3.08303200   -2.07086800
 N                 -1.39686100    3.09624500   -2.10410400
 N                  1.34344200   -3.10065700    1.71994000
 N                 -1.47834400   -3.08446200    1.68339700
 C                  1.44872100    5.09884300   -3.37686200
 C                  0.75866700    6.10102300   -4.01752100
 C                 -0.66264000    6.10718300   -4.03462800
 C                 -1.37602000    5.11105700   -3.41031200
 C                  0.74124800    4.06002000   -2.71362100
 C                 -0.69246700    4.06663800   -2.73060300
 C                  1.31778100   -5.17329700    2.93130300
 C                  0.63623000   -4.10011200    2.29525500
 C                 -0.79800100   -4.09376700    2.27343600
 C                 -1.50859000   -5.16329100    2.88316900
 C                  0.60171300   -6.19557700    3.50890200
 C                 -0.81994900   -6.19113600    3.48372200
 C                  5.01542000    0.05388500    0.04635700
 C                 -5.06890200    0.14768300   -0.00225200
 C                 -5.84683500   -0.85013900   -0.61851200
 C                 -7.23856200   -0.85257500   -0.45318200
 C                 -7.89650600    0.12008900    0.30510500
 C                 -7.10275200    1.10476400    0.91278600
 C                 -5.71338900    1.13165500    0.77796600
 C                  5.67718900    1.06962000    0.76080600
 C                  7.07252700    1.04327500    0.88433700
 C                  7.84569100    0.01757800    0.33116800
 C                  7.16636700   -0.99219700   -0.36578300
 C                  5.77891200   -0.98718900   -0.52491000
 C                  5.12098800   -2.08399200   -1.29146700
 C                  4.89557000    2.14606300    1.44521000
 C                 -4.91364700    2.14999300    1.52707300
 C                 -5.19886700   -1.92295500   -1.42679700
 C                 -4.49671300   -1.61967600   -2.60210900
 C                 -3.86370600   -2.63646500   -3.30780000
 C                 -3.90551800   -3.95554400   -2.84615600
 C                 -4.59321500   -4.28774600   -1.67263300
 C                 -5.24762700   -3.24952700   -0.99009100
 C                 -4.48792500    3.33045100    0.90250500
 C                 -3.66570200    4.25876300    1.55108400
 C                 -3.30584200    3.98593900    2.88164700
 C                 -3.74407400    2.83230800    3.52681100
 C                 -4.54267400    1.90762600    2.85235500
 C                  4.37548500    1.93175700    2.72425300
 C                  3.60314600    2.92295900    3.33082400
 C                  3.33367600    4.11345800    2.66034100
 C                  3.83695500    4.35429600    1.37082300
 C                  4.63522800    3.35969800    0.79417500
 C                  5.18661800   -3.40008800   -0.82615600
 C                  4.53711800   -4.45940100   -1.48079000
 C                  3.83394200   -4.15927600   -2.65364000
 C                  3.77314100   -2.85077000   -3.14244600
 C                  4.40358100   -1.81316200   -2.46585800
 C                  9.37664300   -0.04082400    0.45877600
 C                  9.78045600   -1.35037800    1.17539300
 C                  9.94345400    1.14249400    1.26421400
 C                 10.00910600   -0.01194100   -0.95235500
 C                  4.57983100   -5.86843600   -0.86750600
 C                  3.87758800   -5.82767100    0.51020100
 C                  3.86000700   -6.91145700   -1.74213700
 C                  6.04685000   -6.32119300   -0.68932500
 C                  3.46994500    5.65359400    0.63561800
 C                  3.99032700    6.86888200    1.43524900
 C                  4.06941600    5.70634800   -0.78133300
 C                  1.93072000    5.73879100    0.50657000
 C                 -3.12040300    5.51382900    0.84952400
 C                 -1.57697700    5.42119400    0.79492700
 C                 -3.64181100    5.64680000   -0.59269200
 C                 -3.53431000    6.77762600    1.63640600
 C                 -9.42186100    0.14162400    0.49646400
 C                 -9.98632600    1.47528800   -0.04583100
 C                -10.12232200   -1.01351200   -0.24229800
 C                 -9.75023100    0.02019400    2.00289300
 C                 -4.61716100   -5.70988900   -1.08893200
 C                 -6.07879600   -6.18839800   -0.93452100
 C                 -3.87269600   -6.72191400   -1.97908100
 C                 -3.92902500   -5.68934800    0.29653400
 H                  3.31905400   -1.80399000    1.05313700
 H                  3.37120700    1.85446700   -1.19612300
 H                 -3.42059300   -1.73940200    1.01301100
 H                 -3.37605400    1.90579100   -1.25535700
 H                  2.53270300    5.07274200   -3.35806500
 H                  1.30106100    6.89647300   -4.52096600
 H                 -1.18595500    6.90725400   -4.55076000
 H                 -2.46068300    5.09330800   -3.41646800
 H                  2.40256200   -5.15271700    2.94097200
 H                 -2.59298000   -5.13509200    2.85510400
 H                  1.12305300   -7.01714100    3.99236500
 H                 -1.36315300   -7.00970500    3.94781500
 H                 -7.79694800   -1.63825300   -0.94897700
 H                 -7.56514700    1.87267700    1.52616200
 H                  7.53842100    1.84419300    1.44699900
 H                  7.72223300   -1.80691500   -0.82094300
 H                 -4.44334400   -0.59065200   -2.94506700
 H                 -3.32104900   -2.40493500   -4.22081800
 H                 -3.38444800   -4.71920800   -3.41230700
 H                 -5.78107700   -3.46038200   -0.06747600
 H                 -4.79709400    3.49753700   -0.12222000
 H                 -2.66587500    4.67872700    3.42083700
 H                 -3.44997200    2.64491800    4.55646100
 H                 -4.86401600    0.99250800    3.34201900
 H                  4.56411200    0.98948400    3.23111000
 H                  3.19716300    2.76008600    4.32602500
 H                  2.71181000    4.86067200    3.14534700
 H                  5.04722300    3.49526100   -0.19910700
 H                  5.73141400   -3.58566300    0.09532900
 H                  3.31577600   -4.94019800   -3.19854800
 H                  3.21902900   -2.64437600   -4.05459000
 H                  4.33780600   -0.79273400   -2.83145600
 H                 10.87144300   -1.41271400    1.27007200
 H                  9.34698500   -1.39312200    2.18108100
 H                  9.44192800   -2.23523200    0.62660000
 H                  9.71454900    2.10331800    0.78951600
 H                  9.55020000    1.16271700    2.28685700
 H                 11.03388100    1.05620300    1.32990500
 H                 11.10287300   -0.05311600   -0.88020900
 H                  9.68220400   -0.86006900   -1.56282600
 H                  9.73551200    0.90740400   -1.48246500
 H                  4.38093500   -5.14125800    1.19941800
 H                  3.87187500   -6.82468400    0.96868900
 H                  2.84185000   -5.48755700    0.41032500
 H                  2.79609200   -6.67741500   -1.86047900
 H                  3.93004000   -7.89894400   -1.27222100
 H                  4.30984500   -6.98440700   -2.73902600
 H                  6.56155300   -6.36332400   -1.65610200
 H                  6.60889100   -5.64230400   -0.03986600
 H                  6.08437400   -7.32003300   -0.23756800
 H                  3.56348000    6.90360600    2.44325600
 H                  5.08136000    6.83319500    1.53448400
 H                  3.72298200    7.80338100    0.92657200
 H                  5.16538500    5.69642200   -0.76079000
 H                  3.72360600    4.86168600   -1.38563800
 H                  3.75413600    6.62874900   -1.28214300
 H                  1.54150500    4.87307100   -0.03693200
 H                  1.43956600    5.77054700    1.48420800
 H                  1.64106400    6.64368200   -0.04162400
 H                 -1.13668600    5.38293100    1.79674600
 H                 -1.15754800    6.29245600    0.27755100
 H                 -1.26244300    4.52240800    0.25603000
 H                 -3.21649700    6.54370900   -1.05711500
 H                 -4.73380800    5.74036000   -0.62165600
 H                 -3.34598700    4.78695300   -1.20128300
 H                 -3.15115000    6.76485700    2.66222000
 H                 -4.62569400    6.86568900    1.68721500
 H                 -3.14084600    7.67634200    1.14574600
 H                 -9.55826200    2.33877800    0.47377400
 H                 -9.76755800    1.58416300   -1.11417000
 H                -11.07466600    1.51086800    0.08636700
 H                 -9.78196700   -1.99111700    0.11764200
 H                 -9.95113500   -0.96738900   -1.32372700
 H                -11.20375100   -0.95689700   -0.07480900
 H                 -9.31535700    0.84148100    2.58169200
 H                 -9.36251200   -0.92023300    2.41093500
 H                -10.83584300    0.03896000    2.15871400
 H                 -6.65674000   -5.53046800   -0.27737700
 H                 -6.10580800   -7.19668800   -0.50339200
 H                 -6.58359900   -6.21833200   -1.90695000
 H                 -3.92546000   -7.71932800   -1.52827000
 H                 -2.81319700   -6.46404300   -2.08740200
 H                 -4.31606000   -6.78522600   -2.97952500
 H                 -4.45205600   -5.03066800    0.99786700
 H                 -3.90889800   -6.69727100    0.73001900
 H                 -2.89914000   -5.32675800    0.21781200
178
Table S2. (3 (excited state), B3LYP-D3/6-31G(d), total electronic energy –3624.5903562 Hartree)
 C                  2.69179600    1.24312700   -0.42567000
 C                  1.31002600    1.23625600   -0.37050500
 C                  0.61670800    0.12745300    0.22607300
 C                  1.37134800   -0.95859700    0.78328600
 C                  2.75512900   -0.93100100    0.67977700
 C                  3.43188500    0.14377500    0.06853500
 C                 -0.79946700    0.08188300    0.25329800
 C                 -1.45953500   -1.04849300    0.84290600
 C                 -0.69677200   -2.11221700    1.49348300
 C                  0.70509000   -2.07971300    1.44390700
 C                 -1.58375200    1.13583900   -0.32311200
 C                 -2.96396200    1.03275000   -0.35759300
 C                 -3.60558900   -0.11893200    0.14581100
 C                 -2.84674200   -1.12346500    0.76500400
 C                  0.53452300    2.34822400   -0.92744100
 C                 -0.90597000    2.30217900   -0.89576300
 N                  1.48440800   -3.04614200    1.98308900
 N                 -1.38657700   -3.10770600    2.10180800
 N                  1.18258700    3.37716700   -1.45536200
 N                 -1.63806900    3.29413600   -1.38417500
 C                  1.54590300   -5.09047400    3.24192900
 C                  0.89691200   -6.13221900    3.89805900
 C                 -0.50444700   -6.15458200    3.96996900
 C                 -1.25234100   -5.13890000    3.38130400
 C                  0.81732800   -4.04793700    2.62892300
 C                 -0.62600000   -4.07484900    2.69609300
 C                  1.09486400    5.51433300   -2.54318000
 C                  0.44520600    4.39394400   -1.96126000
 C                 -0.98738400    4.35382400   -1.92078800
 C                 -1.72903500    5.43887800   -2.45834100
 C                  0.34870500    6.55367900   -3.05204200
 C                 -1.07041600    6.51601300   -3.00818700
 C                  4.89836300    0.09832400   -0.07606500
 C                 -5.06771900   -0.28947300   -0.02634200
 C                 -5.98246300    0.63603100    0.51658100
 C                 -7.35562700    0.46340700    0.29693600
 C                 -7.85873400   -0.61343500   -0.43921700
 C                 -6.92734000   -1.51520800   -0.98458000
 C                 -5.55458100   -1.36785600   -0.80194900
 C                  5.50554400   -1.03434600   -0.67423700
 C                  6.89692700   -1.10234100   -0.78457900
 C                  7.72574800   -0.05909200   -0.35420000
 C                  7.10516900    1.06778000    0.21036000
 C                  5.72291900    1.16473300    0.36803500
 C                  5.15099700    2.35547100    1.05144000
 C                  4.66274500   -2.11702900   -1.25183800
 C                 -4.59055900   -2.25673900   -1.52391500
 C                 -5.50059900    1.78724200    1.32583500
 C                 -4.70979000    1.58724600    2.46958200
 C                 -4.24184500    2.68461900    3.18269200
 C                 -4.53470000    3.98422900    2.76027600
 C                 -5.31563600    4.21566400    1.61964100
 C                 -5.80336100    3.09465500    0.93060600
 C                 -4.16742700   -3.47550000   -0.97676800
 C                 -3.17681000   -4.25442200   -1.58716800
 C                 -2.65925700   -3.79957200   -2.81195400
 C                 -3.09151800   -2.60595900   -3.38436900
 C                 -4.04692200   -1.82287400   -2.73764100
 C                  3.76119600   -1.82945200   -2.28724600
 C                  2.94209500   -2.83831100   -2.78644000
 C                  2.99694700   -4.11912300   -2.24178700
 C                  3.88002600   -4.43459000   -1.19264000
 C                  4.72916000   -3.42085700   -0.73781600
 C                  5.45123200    3.64152300    0.58881200
 C                  4.92591000    4.79489000    1.19158800
 C                  4.09240000    4.62004900    2.30481300
 C                  3.79380200    3.34377700    2.78955300
 C                  4.31276300    2.21308700    2.17086500
 C                  9.25561300   -0.10351300   -0.47574600
 C                  9.73469700    1.09249500   -1.33200700
 C                  9.75423800   -1.40189600   -1.13664500
 C                  9.87973400   -0.00765000    0.93700300
 C                  5.24778000    6.17558200    0.59662200
 C                  4.64300700    6.25736400   -0.82502300
 C                  4.66178300    7.32697400    1.43438900
 C                  6.77971000    6.36867100    0.51994800
 C                  3.86140300   -5.84159700   -0.57620900
 C                  4.37339900   -6.85812000   -1.62207100
 C                  4.74589500   -5.93629600    0.68041500
 C                  2.41290200   -6.19862100   -0.16846700
 C                 -2.61938800   -5.53689300   -0.94872100
 C                 -1.09295800   -5.37662000   -0.74782200
 C                 -3.25032300   -5.81963600    0.42628900
 C                 -2.89553600   -6.73904400   -1.87934800
 C                 -9.36045700   -0.83493400   -0.67563600
 C                 -9.76959500   -2.20911700   -0.09574200
 C                -10.22599100    0.24828700   -0.00620000
 C                 -9.64792500   -0.81204300   -2.19562000
 C                 -5.60128400    5.62375600    1.07264600
 C                 -7.12517500    5.83286900    0.92271300
 C                 -5.05324600    6.73264400    1.98966800
 C                 -4.91909500    5.75947600   -0.30998000
 H                  3.19758900    2.08343100   -0.88406100
 H                  3.30629500   -1.76472300    1.09495200
 H                 -3.54404700    1.82943100   -0.80634600
 H                 -3.32995000   -1.98925100    1.19756500
 H                  2.62983400   -5.04817000    3.18443600
 H                  1.47826400   -6.92620500    4.35986800
 H                 -1.00936600   -6.96555200    4.48863800
 H                 -2.33685600   -5.13692700    3.43521700
 H                  2.17969500    5.51474100   -2.57377500
 H                 -2.81229500    5.38360700   -2.42246800
 H                  0.84571100    7.41183800   -3.49570100
 H                 -1.63818600    7.34649900   -3.41835300
 H                 -8.02683100    1.18726400    0.74476300
 H                 -7.26908300   -2.34479400   -1.59645900
 H                  7.31697000   -1.98230100   -1.25727000
 H                  7.71228600    1.88684000    0.58343800
 H                 -4.46825100    0.57781300    2.78720500
 H                 -3.63519300    2.53231700    4.07136100
 H                 -4.13712100    4.81596100    3.33063400
 H                 -6.39914500    3.22767800    0.03187800
 H                 -4.59277300   -3.78086900   -0.02836400
 H                 -1.89437200   -4.37944300   -3.32040600
 H                 -2.66944300   -2.27529700   -4.33015200
 H                 -4.36257500   -0.87288400   -3.16009600
 H                  3.70182000   -0.82050600   -2.68431700
 H                  2.24488200   -2.62231000   -3.59147000
 H                  2.32898600   -4.88228500   -2.62875700
 H                  5.41704500   -3.60667000    0.07884000
 H                  6.08670200    3.73121500   -0.28780700
 H                  3.66157500    5.47854500    2.80706600
 H                  3.14872200    3.23578600    3.65723900
 H                  4.07873500    1.22231500    2.54713300
 H                 10.82688100    1.07537200   -1.42774000
 H                  9.30258200    1.04958600   -2.33816400
 H                  9.45481200    2.05255500   -0.88599900
 H                  9.46792500   -2.28772300   -0.55869800
 H                  9.36640600   -1.51511100   -2.15531000
 H                 10.84785500   -1.38672900   -1.19831800
 H                 10.97373600   -0.03495200    0.86814500
 H                  9.59965400    0.92086500    1.44504800
 H                  9.55533100   -0.84522600    1.56448700
 H                  5.05010300    5.48233900   -1.48312600
 H                  4.85885800    7.23313200   -1.27747600
 H                  3.55604400    6.12739900   -0.78690900
 H                  3.56815200    7.27988100    1.48202800
 H                  4.93002200    8.28738700    0.98029800
 H                  5.05234200    7.32232400    2.45840900
 H                  7.23024100    6.31119300    1.51735800
 H                  7.25775600    5.61029700   -0.10844400
 H                  7.01799700    7.35046600    0.09333900
 H                  3.75781700   -6.84595800   -2.52827300
 H                  5.40665200   -6.63608800   -1.91427100
 H                  4.34469600   -7.87426800   -1.21015900
 H                  5.80285800   -5.74983400    0.45567700
 H                  4.42092400   -5.22553300    1.44791900
 H                  4.67408100   -6.94330900    1.10558000
 H                  2.00276400   -5.44793700    0.51163900
 H                  1.74892500   -6.26928600   -1.03548900
 H                  2.39174500   -7.16944000    0.34061300
 H                 -0.56569800   -5.24821700   -1.69989100
 H                 -0.68157700   -6.26508200   -0.25561200
 H                 -0.87398500   -4.51179400   -0.11652400
 H                 -2.80016000   -6.71840400    0.86121100
 H                 -4.33101400   -5.99155800    0.34923400
 H                 -3.06647100   -4.99319200    1.11869700
 H                 -2.43231800   -6.60726900   -2.86365100
 H                 -3.97242500   -6.87865800   -2.03109500
 H                 -2.49071500   -7.65855500   -1.43928500
 H                 -9.21644800   -3.02940600   -0.56433400
 H                 -9.57955500   -2.24936400    0.98269700
 H                -10.83886200   -2.38785300   -0.26217500
 H                -10.00135000    1.24716200   -0.39734600
 H                -10.08656000    0.26473900    1.08051800
 H                -11.28509200    0.04674000   -0.20140600
 H                 -9.09942700   -1.59635600   -2.72700900
 H                 -9.36208900    0.15188900   -2.63181000
 H                -10.71747000   -0.96819500   -2.38099300
 H                 -7.57407400    5.10290700    0.24151100
 H                 -7.33470500    6.83242000    0.52271000
 H                 -7.62825500    5.74071700    1.89204700
 H                 -5.29466700    7.71426900    1.56674800
 H                 -3.96354000    6.67643900    2.08929100
 H                 -5.49405400    6.68432800    2.99195700
 H                 -5.31084500    5.02887100   -1.02592500
 H                 -5.08565600    6.76223200   -0.72320800
 H                 -3.83972600    5.59371700   -0.22525900
170
Table S3. (at-4 (ground state), B3LYP-D3/6-31G(d), total electronic energy –3619.7997881 Hartree) 
 C                 -1.22497600   -0.01886300    2.83794500
 C                 -1.17820300   -0.29600000    1.44442100
 C                  0.00835800    0.00791500    0.73010600
 C                  1.19383500    0.31319000    1.44428800
 C                  1.24210500    0.03256900    2.83838900
 C                  0.00877200    0.00455800    3.54635600
 C                 -2.23484000   -1.00081000    0.72119500
 C                 -2.23484000   -1.00081000   -0.72119500
 C                 -1.17820300   -0.29600000   -1.44442100
 C                  0.00835800    0.00791500   -0.73010600
 C                  1.19383500    0.31319000   -1.44428800
 C                  2.24556500    1.02504400   -0.72128700
 C                  2.24556500    1.02504400    0.72128700
 C                 -1.22497600   -0.01886300   -2.83794500
 C                  0.00877200    0.00455800   -3.54635600
 C                  1.24210500    0.03256900   -2.83838900
 N                  3.11558400    1.75954600   -1.40707700
 C                  4.03200400    2.46943000   -0.71695900
 C                  4.03200400    2.46943000    0.71695900
 N                  3.11558400    1.75954600    1.40707700
 N                 -3.11024500   -1.72868900    1.40693500
 C                 -4.03278300   -2.43088600    0.71691000
 C                 -4.03278300   -2.43088600   -0.71691000
 N                 -3.11024500   -1.72868900   -1.40693500
 C                  5.00475300    3.23596500   -1.41524900
 C                  5.93677000    3.96225200   -0.71167300
 C                  5.93677000    3.96225200    0.71167300
 C                  5.00475300    3.23596500    1.41524900
 C                 -5.01189300   -3.18911600    1.41522500
 C                 -5.95018000   -3.90737700    0.71163700
 C                 -5.95018000   -3.90737700   -0.71163700
 C                 -5.01189300   -3.18911600   -1.41522500
 C                  2.47335600   -0.27268900    3.55935800
 C                  2.47952400   -0.31446200    4.97712700
 C                  1.22796200   -0.11760300    5.71321500
 C                  0.00791700   -0.00740100    4.99303900
 C                 -1.21766400    0.08451300    5.71281300
 C                 -2.46467800    0.31394200    4.97710600
 C                 -2.45598900    0.28860300    3.55992200
 C                  3.65064800   -0.66515600    2.88816000
 C                  4.81425300   -0.97632600    3.56417800
 C                  3.68677300   -0.62091700    5.63762300
 C                 -3.66553600    0.63648300    5.64004400
 C                 -4.78700700    1.02262700    3.56875100
 C                 -3.62692100    0.70132600    2.89067600
 C                  1.19407800   -0.11648800    7.11681800
 C                  0.00318700   -0.06023200    7.83688200
 C                 -1.18737300    0.02910000    7.10972800
 C                 -2.45598900    0.28860300   -3.55992200
 C                 -2.46467800    0.31394200   -4.97710600
 C                 -1.21766400    0.08451300   -5.71281300
 C                  0.00791700   -0.00740100   -4.99303900
 C                  1.22796200   -0.11760300   -5.71321500
 C                  2.47952400   -0.31446200   -4.97712700
 C                  2.47335600   -0.27268900   -3.55935800
 C                  3.68677300   -0.62091700   -5.63762300
 C                  4.81425300   -0.97632600   -3.56417800
 C                  3.65064800   -0.66515600   -2.88816000
 C                 -3.62692100    0.70132600   -2.89067600
 C                 -4.78700700    1.02262700   -3.56875100
 C                 -3.66553600    0.63648300   -5.64004400
 C                 -1.18737300    0.02910000   -7.10972800
 C                  0.00318700   -0.06023200   -7.83688200
 C                  1.19407800   -0.11648800   -7.11681800
 C                 -0.04521300   -0.09358900    9.37396800
 C                  1.35552300   -0.19737200   10.00551000
 C                 -0.87145100   -1.31812200    9.83214900
 C                 -0.71237100    1.20112000    9.89449200
 C                 -0.04521300   -0.09358900   -9.37396800
 C                 -0.71237100    1.20112000   -9.89449200
 C                 -0.87145100   -1.31812200   -9.83214900
 C                  1.35552300   -0.19737200  -10.00551000
 H                  4.98288400    3.21611900   -2.50055400
 H                  6.68438900    4.54535200   -1.24254000
 H                  6.68438900    4.54535200    1.24254000
 H                  4.98288400    3.21611900    2.50055400
 H                 -4.98983100   -3.16948400    2.50053100
 H                 -6.70275200   -4.48403800    1.24253700
 H                 -6.70275200   -4.48403800   -1.24253700
 H                 -4.98983100   -3.16948400   -2.50053100
 H                  3.64310000   -0.74728500    1.80902700
 H                  5.68375800   -1.26832700    2.98687800
 H                  3.69581700   -0.64690600    6.71985600
 H                 -3.67162300    0.65999200    6.72254300
 H                 -5.65219000    1.33031900    2.99313500
 H                 -3.61714600    0.79151500    1.81206300
 H                  2.12602400   -0.17522200    7.65920400
 H                 -2.12047200    0.06461200    7.65741400
 H                  3.69581700   -0.64690600   -6.71985600
 H                  5.68375800   -1.26832700   -2.98687800
 H                  3.64310000   -0.74728500   -1.80902700
 H                 -3.61714600    0.79151500   -1.81206300
 H                 -5.65219000    1.33031900   -2.99313500
 H                 -3.67162300    0.65999200   -6.72254300
 H                 -2.12047200    0.06461200   -7.65741400
 H                  2.12602400   -0.17522200   -7.65920400
 H                  1.98470800    0.66082100    9.74296000
 H                  1.26678500   -0.22004500   11.09734200
 H                  1.87336200   -1.11251000    9.69621300
 H                 -1.89836000   -1.28257800    9.45356200
 H                 -0.92107400   -1.35627200   10.92719400
 H                 -0.41648900   -2.24966900    9.47708300
 H                 -0.75831900    1.19272200   10.99039200
 H                 -0.14403800    2.08453400    9.58231100
 H                 -1.73488700    1.31202300    9.51890300
 H                 -0.14403800    2.08453400   -9.58231100
 H                 -0.75831900    1.19272200  -10.99039200
 H                 -1.73488700    1.31202300   -9.51890300
 H                 -0.41648900   -2.24966900   -9.47708300
 H                 -0.92107400   -1.35627200  -10.92719400
 H                 -1.89836000   -1.28257800   -9.45356200
 H                  1.98470800    0.66082100   -9.74296000
 H                  1.87336200   -1.11251000   -9.69621300
 H                  1.26678500   -0.22004500  -11.09734200
 C                  4.86751500   -0.93014600    4.97083200
 C                  4.86751500   -0.93014600   -4.97083200
 C                 -4.84130900    0.96921100    4.97483700
 C                 -4.84130900    0.96921100   -4.97483700
 C                 -6.11012700    1.29680400    5.77920400
 C                 -6.11012700    1.29680400   -5.77920400
 C                  6.14182400   -1.24001300    5.77369500
 C                  6.14182400   -1.24001300   -5.77369500
 C                 -7.31122700    1.61849500   -4.87041500
 H                 -7.55270400    0.78061100   -4.20657400
 H                 -7.12862800    2.50505000   -4.25267200
 H                 -8.19549200    1.82148300   -5.48501000
 C                 -7.31122700    1.61849500    4.87041500
 H                 -7.12862800    2.50505000    4.25267200
 H                 -7.55270400    0.78061100    4.20657400
 H                 -8.19549200    1.82148300    5.48501000
 C                 -5.84656200    2.52270300   -6.68451100
 H                 -5.03335300    2.33691600   -7.39395800
 H                 -6.74521100    2.77005300   -7.26299100
 H                 -5.57318100    3.39814900   -6.08484900
 C                 -5.84656200    2.52270300    6.68451100
 H                 -6.74521100    2.77005300    7.26299100
 H                 -5.03335300    2.33691600    7.39395800
 H                 -5.57318100    3.39814900    6.08484900
 C                 -6.48522300    0.08052800   -6.65809100
 H                 -7.38934900    0.29531300   -7.24096300
 H                 -5.68665600   -0.17399500   -7.36260000
 H                 -6.67841300   -0.80253300   -6.03854600
 C                 -6.48522300    0.08052800    6.65809100
 H                 -5.68665600   -0.17399500    7.36260000
 H                 -7.38934900    0.29531300    7.24096300
 H                 -6.67841300   -0.80253300    6.03854600
 C                  7.34808700   -1.53700500   -4.86339800
 H                  7.57522200   -0.69209600   -4.20341700
 H                  7.18053800   -2.42373600   -4.24165900
 H                  8.23579100   -1.72771200   -5.47698500
 C                  7.34808700   -1.53700500    4.86339800
 H                  7.18053800   -2.42373600    4.24165900
 H                  7.57522200   -0.69209600    4.20341700
 H                  8.23579100   -1.72771200    5.47698500
 C                  6.49627600   -0.02165500   -6.65819400
 H                  7.40429700   -0.22364800   -7.23958900
 H                  5.69388300    0.21587500   -7.36428600
 H                  6.67399000    0.86747700   -6.04270600
 C                  6.49627600   -0.02165500    6.65819400
 H                  5.69388300    0.21587500    7.36428600
 H                  7.40429700   -0.22364800    7.23958900
 H                  6.67399000    0.86747700    6.04270600
 C                  5.89937900   -2.47447500   -6.67322600
 H                  5.64147400   -3.35169100   -6.06926100
 H                  5.08298800   -2.30630200   -7.38345400
 H                  6.80215100   -2.70892100   -7.25067200
 C                  5.89937900   -2.47447500    6.67322600
 H                  5.08298800   -2.30630200    7.38345400
 H                  5.64147400   -3.35169100    6.06926100
 H                  6.80215100   -2.70892100    7.25067200
170
Table S4. (at-4 (excited state), B3LYP-D3/6-31G(d), total electronic energy –3619.7962279 Hartree)
 C                  1.22510100    0.01150600    2.84625600
 C                  1.17743600    0.30106200    1.43635300
 C                 -0.00640600   -0.00944400    0.72596100
 C                 -1.18990000   -0.32191900    1.43587000
 C                 -1.23975000   -0.02719600    2.84561700
 C                 -0.00788000   -0.00512900    3.55287700
 C                  2.22898200    0.99221200    0.72098000
 C                  2.22898200    0.99221200   -0.72098000
 C                  1.17743600    0.30106200   -1.43635300
 C                 -0.00640600   -0.00944400   -0.72596100
 C                 -1.18990000   -0.32191900   -1.43587000
 C                 -2.23709200   -1.01944900   -0.72101200
 C                 -2.23709200   -1.01944900    0.72101200
 C                  1.22510100    0.01150600   -2.84625600
 C                 -0.00788000   -0.00512900   -3.55287700
 C                 -1.23975000   -0.02719600   -2.84561700
 N                 -3.16003800   -1.70105200   -1.41687200
 C                 -4.11384900   -2.35254600   -0.72061500
 C                 -4.11384900   -2.35254600    0.72061500
 N                 -3.16003800   -1.70105200    1.41687200
 N                  3.15559600    1.66861700    1.41655100
 C                  4.11326500    2.31449500    0.72053700
 C                  4.11326500    2.31449500   -0.72053700
 N                  3.15559600    1.66861700   -1.41655100
 C                 -5.13013800   -3.06386700   -1.41324400
 C                 -6.10685800   -3.73564100   -0.71021400
 C                 -6.10685800   -3.73564100    0.71021400
 C                 -5.13013800   -3.06386700    1.41324400
 C                  5.13369800    3.01979800    1.41335600
 C                  6.11430300    3.68558600    0.71028400
 C                  6.11430300    3.68558600   -0.71028400
 C                  5.13369800    3.01979800   -1.41335600
 C                 -2.46119800    0.28472600    3.55108200
 C                 -2.47480900    0.33047400    4.97633800
 C                 -1.22774200    0.13265000    5.71452300
 C                 -0.00778200    0.00722400    4.99687100
 C                  1.21689000   -0.10017300    5.71551800
 C                  2.46022000   -0.33080900    4.97888300
 C                  2.44579000   -0.30114100    3.55411100
 C                 -3.64613900    0.66172400    2.87197300
 C                 -4.81311800    0.95908800    3.54513600
 C                 -3.68830400    0.61846900    5.62775400
 C                  3.66684100   -0.63538400    5.63387400
 C                  4.78903500   -1.00384200    3.55461400
 C                  3.62596400   -0.69671200    2.87825800
 C                 -1.19395700    0.13415400    7.11988100
 C                 -0.00435600    0.06059900    7.84061900
 C                  1.18547700   -0.04644600    7.11432300
 C                  2.44579000   -0.30114100   -3.55411100
 C                  2.46022000   -0.33080900   -4.97888300
 C                  1.21689000   -0.10017300   -5.71551800
 C                 -0.00778200    0.00722400   -4.99687100
 C                 -1.22774200    0.13265000   -5.71452300
 C                 -2.47480900    0.33047400   -4.97633800
 C                 -2.46119800    0.28472600   -3.55108200
 C                 -3.68830400    0.61846900   -5.62775400
 C                 -4.81311800    0.95908800   -3.54513600
 C                 -3.64613900    0.66172400   -2.87197300
 C                  3.62596400   -0.69671200   -2.87825800
 C                  4.78903500   -1.00384200   -3.55461400
 C                  3.66684100   -0.63538400   -5.63387400
 C                  1.18547700   -0.04644600   -7.11432300
 C                 -0.00435600    0.06059900   -7.84061900
 C                 -1.19395700    0.13415400   -7.11988100
 C                  0.04382100    0.09504900    9.37775300
 C                 -1.35602300    0.21576500   10.00818100
 C                  0.88397300    1.31070100    9.83438800
 C                  0.69579100   -1.20666200    9.90007000
 C                  0.04382100    0.09504900   -9.37775300
 C                  0.69579100   -1.20666200   -9.90007000
 C                  0.88397300    1.31070100   -9.83438800
 C                 -1.35602300    0.21576500  -10.00818100
 C                 -4.87143600    0.90953800    4.95264400
 C                 -4.87143600    0.90953800   -4.95264400
 C                  4.84644900   -0.94878500    4.96160500
 C                  4.84644900   -0.94878500   -4.96160500
 C                  6.12342700   -1.25174000    5.76096600
 C                  6.12342700   -1.25174000   -5.76096600
 C                 -6.15463300    1.19397600    5.74901600
 C                 -6.15463300    1.19397600   -5.74901600
 C                  7.32712800   -1.55287600   -4.84864600
 C                  7.32712800   -1.55287600    4.84864600
 C                  5.88558100   -2.48043100   -6.67006600
 C                  5.88558100   -2.48043100    6.67006600
 C                  6.47887400   -0.02627300   -6.63593600
 C                  6.47887400   -0.02627300    6.63593600
 C                 -7.36104700    1.47464500   -4.83381900
 C                 -7.36104700    1.47464500    4.83381900
 C                 -6.49236300   -0.03554900   -6.62525300
 C                 -6.49236300   -0.03554900    6.62525300
 C                 -5.93829100    2.42779200   -6.65652100
 C                 -5.93829100    2.42779200    6.65652100
 H                 -5.10820300   -3.04579200   -2.49871100
 H                 -6.88662700   -4.27296100   -1.24340300
 H                 -6.88662700   -4.27296100    1.24340300
 H                 -5.10820300   -3.04579200    2.49871100
 H                  5.11159300    3.00188500    2.49881600
 H                  6.89731900    4.21826200    1.24335800
 H                  6.89731900    4.21826200   -1.24335800
 H                  5.11159300    3.00188500   -2.49881600
 H                 -3.63084700    0.75460800    1.79462300
 H                 -5.68476900    1.24051600    2.96606900
 H                 -3.70621300    0.64003400    6.70999100
 H                  3.68052700   -0.65609500    6.71635700
 H                  5.65757200   -1.29949200    2.97798000
 H                  3.61008600   -0.79668400    1.80143100
 H                 -2.12523500    0.20774000    7.66170600
 H                  2.11745400   -0.09514800    7.66297400
 H                 -3.70621300    0.64003400   -6.70999100
 H                 -5.68476900    1.24051600   -2.96606900
 H                 -3.63084700    0.75460800   -1.79462300
 H                  3.61008600   -0.79668400   -1.80143100
 H                  5.65757200   -1.29949200   -2.97798000
 H                  3.68052700   -0.65609500   -6.71635700
 H                  2.11745400   -0.09514800   -7.66297400
 H                 -2.12523500    0.20774000   -7.66170600
 H                 -1.99506400   -0.63518700    9.74584200
 H                 -1.26771000    0.23809300   11.09999100
 H                 -1.86274100    1.13689800    9.69828400
 H                  1.91051900    1.26303200    9.45609500
 H                  0.93385300    1.34945900   10.92933800
 H                  0.43970900    2.24698900    9.47829100
 H                  0.74032600   -1.19746300   10.99594900
 H                  0.11813500   -2.08408300    9.58815400
 H                  1.71768000   -1.32939400    9.52641500
 H                  0.11813500   -2.08408300   -9.58815400
 H                  0.74032600   -1.19746300  -10.99594900
 H                  1.71768000   -1.32939400   -9.52641500
 H                  0.43970900    2.24698900   -9.47829100
 H                  0.93385300    1.34945900  -10.92933800
 H                  1.91051900    1.26303200   -9.45609500
 H                 -1.99506400   -0.63518700   -9.74584200
 H                 -1.86274100    1.13689800   -9.69828400
 H                 -1.26771000    0.23809300  -11.09999100
 H                  7.55067600   -0.71212700   -4.18226500
 H                  7.15926300   -2.44425900   -4.23374400
 H                  8.21692300   -1.73776700   -5.46088200
 H                  7.15926300   -2.44425900    4.23374400
 H                  7.55067600   -0.71212700    4.18226500
 H                  8.21692300   -1.73776700    5.46088200
 H                  5.07127100   -2.30919600   -7.38195100
 H                  6.79083900   -2.70842800   -7.24607600
 H                  5.62792900   -3.36254000   -6.07325100
 H                  6.79083900   -2.70842800    7.24607600
 H                  5.07127100   -2.30919600    7.38195100
 H                  5.62792900   -3.36254000    6.07325100
 H                  7.38980200   -0.22314200   -7.21441700
 H                  5.67935400    0.21449100   -7.34416500
 H                  6.65233100    0.85889900   -6.01372100
 H                  5.67935400    0.21449100    7.34416500
 H                  7.38980200   -0.22314200    7.21441700
 H                  6.65233100    0.85889900    6.01372100
 H                 -7.57066200    0.62904600   -4.16906000
 H                 -7.20551900    2.36703500   -4.21712800
 H                 -8.25469600    1.64746500   -5.44397400
 H                 -7.20551900    2.36703500    4.21712800
 H                 -7.57066200    0.62904600    4.16906000
 H                 -8.25469600    1.64746500    5.44397400
 H                 -7.40763500    0.14773900   -7.20135500
 H                 -5.69066400   -0.26246600   -7.33558700
 H                 -6.65037100   -0.92432100   -6.00404900
 H                 -5.69066400   -0.26246600    7.33558700
 H                 -7.40763500    0.14773900    7.20135500
 H                 -6.65037100   -0.92432100    6.00404900
 H                 -5.69359000    3.31288300   -6.05862700
 H                 -5.12301200    2.27090500   -7.37062200
 H                 -6.84836200    2.64230300   -7.23013200
 H                 -5.12301200    2.27090500    7.37062200
 H                 -5.69359000    3.31288300    6.05862700
 H                 -6.84836200    2.64230300    7.23013200
170
Table S5. (at-4 (ground state, low symmetry), B3LYP-D3/6-31G(d), total electronic energy –3619.8011527 Hartree) 
 C                  2.82593500   -1.22544400   -0.01796700
 C                  1.43216600   -1.17913100   -0.29407100
 C                  0.71775600    0.00767100    0.00873100
 C                  1.43196100    1.19349800    0.31275200
 C                  2.82612100    1.24162700    0.03255200
 C                  3.53429800    0.00837700    0.00479500
 C                  0.70817100   -2.23757000   -0.99548300
 C                 -0.73423500   -2.23950300   -0.99113000
 C                 -1.45694500   -1.18001800   -0.29045100
 C                 -0.74248100    0.00771200    0.00863300
 C                 -1.45656600    1.19453300    0.30877900
 C                 -0.73425300    2.24901200    1.01684000
 C                  0.70828400    2.24697300    1.02139800
 C                 -2.85099500   -1.22542700   -0.01456200
 C                 -3.55936400    0.00859200    0.00456000
 C                 -2.85097100    1.24190100    0.02861100
 N                 -1.42096000    3.12499600    1.74347000
 C                 -0.73177200    4.04431600    2.45042600
 C                  0.70209800    4.03958500    2.45814400
 N                  1.39299600    3.11799100    1.75566200
 N                  1.39284900   -3.11408800   -1.72295400
 C                  0.70214400   -4.04174900   -2.41777200
 C                 -0.73161500   -4.04629400   -2.41032200
 N                 -1.42076100   -3.12080700   -1.71122600
 C                 -1.43108300    5.02479700    3.20607300
 C                 -0.72837100    5.95899600    3.93039300
 C                  0.69493700    5.95339300    3.93935300
 C                  1.39939800    5.01424100    3.22313800
 C                  1.39957400   -5.02285500   -3.17421600
 C                  0.69518200   -5.96816600   -3.88245700
 C                 -0.72805600   -5.97354200   -3.87380600
 C                 -1.43087000   -5.03299300   -3.15774100
 C                  3.54722300    2.47312000   -0.27165300
 C                  4.96503500    2.48003500   -0.31007000
 C                  5.70111100    1.22807800   -0.11562000
 C                  4.98103200    0.00772400   -0.00758500
 C                  5.70104500   -1.21795900    0.08170600
 C                  4.96575600   -2.46554500    0.30943600
 C                  3.54854100   -2.45647100    0.28817800
 C                  2.87645800    3.65041000   -0.66486300
 C                  3.55255000    4.81518400   -0.97139900
 C                  4.95895300    4.86972000   -0.91921700
 C                  5.62561500    3.68866100   -0.61100200
 C                  5.62922600   -3.66760600    0.62645500
 C                  4.96465000   -4.84386300    0.95863300
 C                  3.55885600   -4.78863300    1.01857600
 C                  2.88026500   -3.62754700    0.70207100
 C                  7.10471200    1.19429300   -0.11536900
 C                  7.82494000    0.00341600   -0.06152800
 C                  7.09794700   -1.18734700    0.02600100
 C                 -3.57429200   -2.45449300    0.29255900
 C                 -4.98870800   -2.46490900    0.31027000
 C                 -5.72424700   -1.21837300    0.08191200
 C                 -5.00454600    0.00814400   -0.00780400
 C                 -5.72406400    1.22957100   -0.11617100
 C                 -4.98746700    2.48028500   -0.31127400
 C                 -3.57237600    2.47151500   -0.27671900
 C                 -5.65401400    3.69291300   -0.60883100
 C                 -4.98635200    4.86670400   -0.92228800
 C                 -3.57540000    4.80769100   -0.98219700
 C                 -2.89818200    3.64935100   -0.67558100
 C                 -2.90307400   -3.62650500    0.71167000
 C                 -3.58323400   -4.78087900    1.02827600
 C                 -4.99361800   -4.83981200    0.96158500
 C                 -5.65857700   -3.67062500    0.62434900
 C                 -7.12148700   -1.18692100    0.02720200
 C                 -7.84786800    0.00417300   -0.06165500
 C                 -7.12798200    1.19525300   -0.11687400
 C                  9.36201500   -0.04473800   -0.09560600
 C                  9.99335700    1.35627600   -0.19694100
 C                  9.81981000   -0.86856800   -1.32190100
 C                  9.88313700   -0.71428700    1.19762500
 C                 -9.38504800   -0.04394700   -0.09594300
 C                 -9.90648700   -0.71367300    1.19708100
 C                 -9.84256100   -0.86783300   -1.32231900
 C                -10.01651100    1.35701700   -0.19726900
 C                  5.76182700    6.14596700   -1.22100100
 C                  4.85153000    7.35215200   -1.51833200
 C                  6.66781200    5.90891600   -2.45174400
 C                  6.63972900    6.49722400    0.00306800
 C                  5.76956600   -6.11442500    1.27804300
 C                  6.68133300   -5.85596800    2.50018700
 C                  6.64184300   -6.48600200    0.05591000
 C                  4.86133200   -7.31584800    1.60011400
 C                 -5.71873500   -6.15234300    1.29150600
 C                 -5.23826200   -7.25207600    0.31519700
 C                 -7.24839700   -6.03150600    1.16302200
 C                 -5.38829000   -6.57301200    2.74260400
 C                 -5.70848800    6.18542400   -1.23340400
 C                 -7.23869500    6.06525300   -1.11075500
 C                 -5.37334500    6.62784500   -2.67695400
 C                 -5.22882000    7.26931100   -0.23914100
 H                 -2.51630800    5.00723000    3.17919700
 H                 -1.25993700    6.71269400    4.50496200
 H                  1.22510000    6.70270100    4.52092800
 H                  2.48471900    4.98852500    3.20962500
 H                  2.48489300   -4.99708400   -3.16069400
 H                  1.22544200   -6.72249700   -4.45741200
 H                 -1.25958800   -6.73208200   -4.44199800
 H                 -2.51610000   -5.01505100   -3.13135200
 H                  1.79761600    3.64207600   -0.75077700
 H                  2.97556300    5.68475600   -1.26383900
 H                  6.70792700    3.69889400   -0.63257300
 H                  6.71180000   -3.67461200    0.64528700
 H                  2.98395100   -5.65402000    1.32704400
 H                  1.80201200   -3.61723000    0.79650100
 H                  7.64706300    2.12629200   -0.17331800
 H                  7.64587000   -2.12033800    0.06012800
 H                 -6.73406000    3.69731400   -0.61860900
 H                 -3.00585600    5.68157700   -1.28422300
 H                 -1.81976500    3.63784000   -0.76600800
 H                 -1.82524300   -3.61357800    0.81008200
 H                 -3.01622800   -5.65082400    1.34613900
 H                 -6.73880500   -3.67140100    0.63205100
 H                 -7.67037600   -2.11920500    0.06326200
 H                 -7.67098300    2.12668300   -0.17701700
 H                  9.73103100    1.98379900    0.66254000
 H                 11.08519200    1.26769400   -0.22015500
 H                  9.68370300    1.87583900   -1.11098300
 H                  9.44139400   -1.89560400   -1.28813400
 H                 10.91484800   -0.91794700   -1.36062900
 H                  9.46425500   -0.41190300   -2.25242800
 H                 10.97903800   -0.76014400    1.18867500
 H                  9.57129100   -0.14762400    2.08222900
 H                  9.50767000   -1.73703600    1.30678500
 H                 -9.59456100   -0.14725100    2.08182600
 H                -11.00241300   -0.75902000    1.18796400
 H                 -9.53157100   -1.73663100    1.30598300
 H                 -9.48677100   -0.41117800   -2.25277400
 H                -10.93759900   -0.91716200   -1.36132700
 H                 -9.46417600   -1.89486600   -1.28828700
 H                 -9.75409400    1.98467400    0.66206300
 H                 -9.70710100    1.87679300   -1.11123600
 H                -11.10834400    1.26824900   -0.22030400
 H                  5.46497800    8.24117100   -1.70330400
 H                  4.18735800    7.57580800   -0.67577700
 H                  4.23411800    7.18674700   -2.40848800
 H                  7.24556000    6.81309900   -2.67994000
 H                  7.37800400    5.09261100   -2.28297500
 H                  6.06858100    5.65364700   -3.33297200
 H                  7.34577300    5.69495900    0.24115000
 H                  7.22075400    7.40686600   -0.19261900
 H                  6.01951300    6.67071000    0.88974800
 H                  6.08639500   -5.58550900    3.37976200
 H                  7.26055600   -6.75587000    2.74118200
 H                  7.39030100   -5.04248200    2.31378600
 H                  6.01756300   -6.67511100   -0.82469600
 H                  7.22470800   -7.39163200    0.26430200
 H                  7.34596400   -5.68728200   -0.19919600
 H                  5.47616600   -8.20132100    1.79705900
 H                  4.24811000   -7.13574900    2.49031500
 H                  4.19317500   -7.55390600    0.76468200
 H                 -4.15875000   -7.41923600    0.38942000
 H                 -5.74017200   -8.20254700    0.53428300
 H                 -5.46356700   -6.97651700   -0.72129900
 H                 -7.65771200   -5.29203900    1.86089100
 H                 -7.71528900   -6.99569300    1.39318300
 H                 -7.54893500   -5.75053600    0.14713900
 H                 -5.89107000   -7.51612800    2.98949300
 H                 -4.31343000   -6.72015400    2.88967400
 H                 -5.72251400   -5.80987700    3.45453400
 H                 -7.64769200    5.33779800   -1.82129100
 H                 -7.54232400    5.76837700   -0.10035300
 H                 -7.70335300    7.03383000   -1.32659400
 H                 -4.29779200    6.77514100   -2.81888400
 H                 -5.87362900    7.57565700   -2.91065900
 H                 -5.70711700    5.87641300   -3.40144500
 H                 -5.45637300    6.97787700    0.79249700
 H                 -4.14901500    7.43665300   -0.30862800
 H                 -5.72935200    8.22358600   -0.44442400
170
Table S6 (ut-4, B3LYP-D3/6-31G(d), total electronic energy –3619.7931881 Hartree) 
 C                  2.82976900   -1.11966300   -0.51980600
 C                  1.44077000   -1.21324500   -0.21301200
 C                  0.72991900   -0.00425000    0.00348700
 C                  1.43856800    1.20383100    0.22335600
 C                  2.82837600    1.11111900    0.53474500
 C                  3.53646500   -0.00346800    0.00788000
 C                  0.71925400   -2.47352900   -0.07428900
 C                 -0.71898800   -2.47359600    0.07365800
 C                 -1.44061600   -1.21339700    0.21255800
 C                 -0.72991900   -0.00432200   -0.00397200
 C                 -1.43872400    1.20368000   -0.22380100
 C                 -0.71874400    2.46344600   -0.07909900
 C                  0.71847600    2.46351300    0.07850800
 C                 -2.82958900   -1.11997800    0.51954000
 C                 -3.53646600   -0.00384600   -0.00801900
 C                 -2.82855700    1.11080200   -0.53501400
 N                 -1.40158200    3.60342500   -0.03586800
 C                 -0.71688700    4.76338500    0.01236400
 C                  0.71644800    4.76343900   -0.01320200
 N                  1.40123200    3.60353600    0.03515200
 N                  1.40193500   -3.61311400   -0.02597800
 C                  0.71669600   -4.77316700    0.01808600
 C                 -0.71626300   -4.77321900   -0.01903900
 N                 -1.40158900   -3.61322400    0.02518700
 C                 -1.41599900    6.00096700    0.04170000
 C                 -0.71176000    7.18229000    0.02193000
 C                  0.71113200    7.18234300   -0.02300900
 C                  1.41546400    6.00107300   -0.04266400
 C                  1.41537800   -6.01064800    0.05484200
 C                  0.71142100   -7.19210200    0.02897500
 C                 -0.71080300   -7.19215200   -0.03026100
 C                 -1.41485000   -6.01074800   -0.05596600
 C                  3.54355000    2.04307800    1.39751900
 C                  4.95852200    2.03237800    1.44287300
 C                  5.69903400    1.02792600    0.67732900
 C                  4.98223300   -0.00536600    0.01566000
 C                  5.70315500   -1.04584000   -0.63619400
 C                  4.96581800   -2.03815900   -1.42353100
 C                  3.54850300   -2.04964200   -1.38513000
 C                  2.86348500    2.87729500    2.31579100
 C                  3.53611200    3.74196300    3.14898600
 C                  4.94733900    3.82541400    3.13083200
 C                  5.62062200    2.94917700    2.29368300
 C                  5.62650400   -2.93209400   -2.28949000
 C                  4.95773200   -3.79877200   -3.14817600
 C                  3.55116600   -3.72637100   -3.16263600
 C                  2.87544200   -2.87248700   -2.31249100
 C                  7.10324100    1.00646600    0.65264200
 C                  7.82501800   -0.01955700    0.04732800
 C                  7.10012000   -1.03895400   -0.57821900
 C                 -3.54809400   -2.05007400    1.38492700
 C                 -4.96540700   -2.03869000    1.42361800
 C                 -5.70297300   -1.04624200    0.63665000
 C                 -4.98223600   -0.00579000   -0.01544100
 C                 -5.69922400    1.02751700   -0.67688700
 C                 -4.95893100    2.03184400   -1.44280300
 C                 -3.54395500    2.04264000   -1.39773300
 C                 -5.62126700    2.94839900   -2.29368800
 C                 -4.94820500    3.82456000   -3.13109900
 C                 -3.53697200    3.74126200   -3.14945100
 C                 -2.86412000    2.87677900   -2.31624200
 C                 -2.87479600   -2.87299400    2.31205400
 C                 -3.55028500   -3.72706700    3.16219000
 C                 -4.95684600   -3.79963100    3.14793400
 C                 -5.62584800   -2.93287800    2.28950500
 C                 -7.09996900   -1.03918400    0.57929500
 C                 -7.82503500   -0.01970000   -0.04591100
 C                 -7.10341600    1.00622100   -0.65158700
 C                  9.36236600   -0.06891700    0.04308800
 C                  9.99267100    1.13174600    0.77297300
 C                  9.87089800   -0.06511500   -1.41768700
 C                  9.83310500   -1.36189500    0.74903800
 C                 -9.36238900   -0.06882300   -0.04086900
 C                 -9.87014100   -0.06477500    1.42017600
 C                 -9.83371800   -1.36180200   -0.74642200
 C                 -9.99288400    1.13186000   -0.77056000
 C                  5.66404000    4.83306200    4.04090400
 C                  5.18845200    6.26081200    3.68185700
 C                  7.19509400    4.78355300    3.88661700
 C                  5.31705800    4.53267600    5.51790200
 C                  5.75849300   -4.74582700   -4.05711800
 C                  6.66028600   -3.91648500   -5.00117000
 C                  6.64080500   -5.66728300   -3.18282900
 C                  4.84647600   -5.63560700   -4.92178900
 C                 -5.75735200   -4.74696600    4.05681100
 C                 -4.84509400   -5.63671000    4.92126300
 C                 -6.63958100   -5.66844300    3.18246100
 C                 -6.65920600   -3.91793100    5.00107400
 C                 -5.66515400    4.83197200   -4.04123600
 C                 -7.19618100    4.78229500   -3.88673500
 C                 -5.31833900    4.53141200   -5.51823700
 C                 -5.18969200    6.25983300   -3.68246300
 H                 -2.50118900    5.97220700    0.05926000
 H                 -1.24212100    8.13061600    0.03544400
 H                  1.24142000    8.13070800   -0.03661600
 H                  2.50065500    5.97239600   -0.06022400
 H                  2.50033900   -5.98180600    0.08335000
 H                  1.24161400   -8.14042300    0.04837400
 H                 -1.24092300   -8.14051100   -0.04979000
 H                 -2.49981200   -5.98198600   -0.08447400
 H                  1.78530900    2.81836000    2.38691400
 H                  2.96230800    4.35883500    3.83412000
 H                  6.70065200    2.94388800    2.31374500
 H                  6.70901400   -2.92215300   -2.31896200
 H                  2.97337300   -4.33090300   -3.85204800
 H                  1.79681200   -2.81914600   -2.38296400
 H                  7.64341200    1.80915200    1.13256300
 H                  7.64978900   -1.84689600   -1.04451100
 H                 -6.70129900    2.94293300   -2.31362300
 H                 -2.96334200    4.35809300   -3.83476700
 H                 -1.78595100    2.81792800   -2.38753800
 H                 -1.79616000   -2.81956000    2.38235200
 H                 -2.97231400   -4.33163700    3.85141900
 H                 -6.70835400   -2.92312200    2.31910900
 H                 -7.64954200   -1.84702100    1.04587800
 H                 -7.64369500    1.80899500   -1.13124500
 H                  9.69123400    1.17049100    1.82599000
 H                 11.08489600    1.04881700    0.74429800
 H                  9.72093500    2.08297800    0.30123700
 H                  9.49499000   -0.92483600   -1.98224200
 H                 10.96686900   -0.10372200   -1.44065500
 H                  9.54876200    0.84320900   -1.93928500
 H                 10.92856700   -1.41712300    0.75307200
 H                  9.48500400   -1.38653300    1.78782600
 H                  9.45620000   -2.26021300    0.24919500
 H                 -9.54759900    0.84356900    1.94148800
 H                -10.96610500   -0.10323100    1.44374300
 H                 -9.49403800   -0.92447700    1.98462900
 H                 -9.48615700   -1.38662900   -1.78538700
 H                -10.92919200   -1.41683200   -0.74988200
 H                 -9.45672400   -2.26013100   -0.24666400
 H                 -9.72077500    2.08309900   -0.29905500
 H                 -9.69196500    1.17045400   -1.82373100
 H                -11.08510700    1.04909700   -0.74132700
 H                  4.10651500    6.37255900    3.80637000
 H                  5.67834100    6.99973800    4.32784800
 H                  5.43184600    6.50097500    2.64054700
 H                  7.60008500    3.80416700    4.16625700
 H                  7.65710500    5.53102600    4.54119000
 H                  7.50588400    5.00364400    2.85892800
 H                  5.64402200    3.52470700    5.79708200
 H                  5.81616900    5.25079700    6.18000300
 H                  4.24054600    4.59955000    5.70545700
 H                  6.05768400   -3.25397700   -5.63267000
 H                  7.36833900   -3.29349200   -4.44468500
 H                  7.24009300   -4.57938500   -5.65510100
 H                  6.02366700   -6.27249000   -2.50912500
 H                  7.22646700   -6.34651400   -3.81436100
 H                  7.34266600   -5.09456200   -2.56763000
 H                  4.18820900   -6.25940800   -4.30651400
 H                  4.22228000   -5.04193300   -5.59918300
 H                  5.45820600   -6.30391900   -5.53811100
 H                 -4.22094400   -5.04302300    5.59868800
 H                 -5.45664800   -6.30522500    5.53754000
 H                 -4.18677200   -6.26030000    4.30583500
 H                 -7.34159200   -5.09574700    2.56741000
 H                 -7.22507200   -6.34787000    3.81394200
 H                 -6.02239600   -6.27344100    2.50861200
 H                 -7.23881900   -4.58103600    5.65497000
 H                 -6.05666500   -3.25539800    5.63260800
 H                 -7.36743400   -3.29499300    4.44475200
 H                 -7.60108100    3.80280600   -4.16614400
 H                 -7.50686800    5.00253500   -2.85904800
 H                 -7.65837400    5.52959100   -4.54138400
 H                 -4.24186300    4.59840600   -5.70595700
 H                 -5.81764200    5.24936700   -6.18037300
 H                 -5.64520500    3.52335700   -5.79722000
 H                 -5.43299500    6.50012900   -2.64116300
 H                 -4.10778100    6.37168100   -3.80711600
 H                 -5.67973700    6.99860500   -4.32851300
170
Table S7 (cis-w-4, B3LYP-D3/6-31G(d), total electronic energy –3619.7945699 Hartree) 
 C                 -2.81233500    1.25207400   -0.05182400
 C                 -1.43797300    1.23714800    0.29482600
 C                 -0.73380400    0.00876700    0.36048600
 C                 -1.44602900   -1.21643400    0.29902300
 C                 -2.81977400   -1.22406200   -0.04592700
 C                 -3.51413000    0.01622900   -0.12001000
 C                 -0.71412000    2.39882500    0.82608300
 C                  0.72663600    2.39442100    0.82991100
 C                  1.44557000    1.22954100    0.29836400
 C                  0.73377700    0.00478900    0.36057300
 C                  1.43839200   -1.22404300    0.29580500
 C                  0.71407400   -2.38573100    0.82699900
 C                 -0.72673300   -2.38132800    0.83066000
 C                  2.81974100    1.23715000   -0.04736100
 C                  3.51410400   -0.00284200   -0.11976500
 C                  2.81236600   -1.23898600   -0.04987600
 N                  1.39721600   -3.35639500    1.41891700
 C                  0.70663700   -4.37367600    1.97783800
 C                 -0.72538700   -4.36762600    1.98421100
 N                 -1.41266300   -3.34603300    1.42887100
 N                 -1.39739600    3.36956100    1.41793400
 C                 -0.70686200    4.38658800    1.97714100
 C                  0.72523100    4.38051600    1.98370800
 N                  1.41258700    3.35917400    1.42822700
 C                  1.40413500   -5.45793500    2.57542400
 C                  0.69843400   -6.49231900    3.14525000
 C                 -0.72415600   -6.48566000    3.15292800
 C                 -1.42631500   -5.44514900    2.58986800
 C                 -1.40442400    5.47079900    2.57487900
 C                 -0.69879100    6.50499200    3.14503100
 C                  0.72385500    6.49829000    3.15294200
 C                  1.42607700    5.45794400    2.58976200
 C                 -3.56183600   -2.43403000   -0.41821500
 C                 -4.97640000   -2.44095900   -0.35441200
 C                 -5.68500200   -1.19919900   -0.03957200
 C                 -4.96234600    0.02211700   -0.11568000
 C                 -5.67483800    1.24667700   -0.05044800
 C                 -4.95769900    2.48093600   -0.36812900
 C                 -3.54555700    2.46416300   -0.42779700
 C                 -2.92960700   -3.57219900   -0.95362800
 C                 -3.63738300   -4.70856100   -1.30293500
 C                 -5.03570700   -4.76829900   -1.15217900
 C                 -5.67177000   -3.61418500   -0.70219900
 C                 -5.65029000    3.66254600   -0.71704000
 C                 -5.00487100    4.80628200   -1.16487100
 C                 -3.60145800    4.73542000   -1.31200600
 C                 -2.90112300    3.60074200   -0.96249100
 C                 -7.05092300   -1.16364300    0.25328200
 C                 -7.75185500    0.03680500    0.42368900
 C                 -7.04735000    1.22691300    0.24143500
 C                  3.56142600    2.44628000   -0.41977900
 C                  4.97650200    2.45231200   -0.35676800
 C                  5.68420400    1.21067400   -0.04321800
 C                  4.96236100   -0.00767300   -0.11535800
 C                  5.67563700   -1.23516400   -0.04609000
 C                  4.95764100   -2.46952700   -0.36527600
 C                  3.54604800   -2.45195100   -0.42566100
 C                  5.65066900   -3.64936200   -0.71716600
 C                  5.00559200   -4.79250700   -1.16773400
 C                  3.60235700   -4.72154300   -1.31415200
 C                  2.90178300   -3.58735700   -0.96254000
 C                  2.92910400    3.58564200   -0.95305800
 C                  3.63675200    4.72231900   -1.30060400
 C                  5.03529400    4.78175500   -1.14948700
 C                  5.67157000    3.62708900   -0.70200700
 C                  7.05555800    1.17969500    0.24961000
 C                  7.75185600   -0.01689300    0.42433300
 C                  7.04268300   -1.21082000    0.24610300
 C                 -9.24816500   -0.00075200    0.77604300
 C                -10.01633800   -0.74865100   -0.33908500
 C                 -9.85574400    1.40744000    0.91500700
 C                 -9.43958100   -0.74340700    2.11900500
 C                  9.24780100   -0.06694700    0.77693800
 C                  9.43347700   -0.81856700    2.11570100
 C                  9.86506100    1.33615100    0.92437000
 C                 10.01129300   -0.81369100   -0.34216000
 C                 -5.86502100   -6.01445800   -1.50308400
 C                 -4.98461200   -7.19345900   -1.95776800
 C                 -6.84906800   -5.67670800   -2.64722900
 C                 -6.66194100   -6.46288600   -0.25572500
 C                 -5.74589400    6.09994800   -1.53183600
 C                 -7.26768500    5.98746700   -1.32613900
 C                 -5.48443400    6.44497000   -3.01651600
 C                 -5.22153400    7.24754100   -0.63650800
 C                  5.86426600    6.02916500   -1.49704800
 C                  4.98341100    7.20942700   -1.94762100
 C                  6.84778200    5.69512400   -2.64270800
 C                  6.66176700    6.47391400   -0.24872600
 C                  5.74729700   -6.08439500   -1.53954000
 C                  7.26896600   -5.97188600   -1.33289400
 C                  5.48646800   -6.42322700   -3.02576900
 C                  5.22336600   -7.23607900   -0.64928200
 H                  2.48943800   -5.43866900    2.55347500
 H                  1.22800600   -7.32679000    3.59686700
 H                 -1.25654100   -7.31499400    3.61067900
 H                 -2.51157200   -5.41580000    2.57934100
 H                 -2.48972500    5.45160400    2.55267100
 H                 -1.22839000    7.33940700    3.59672000
 H                  1.25616600    7.32753200    3.61095100
 H                  2.51133600    5.42860400    2.57933800
 H                 -1.85892700   -3.55884500   -1.11554700
 H                 -3.08974400   -5.55106000   -1.70925600
 H                 -6.75497400   -3.60160600   -0.66455500
 H                 -6.73083200    3.65117800   -0.67630300
 H                 -3.05441200    5.58054900   -1.71931000
 H                 -1.83047900    3.57866500   -1.12296700
 H                 -7.58278800   -2.10023000    0.37373500
 H                 -7.56349700    2.17055900    0.35185000
 H                  6.73129100   -3.63691000   -0.67705700
 H                  3.05529100   -5.56585600   -1.72313100
 H                  1.83112300   -3.56517800   -1.12295900
 H                  1.85841100    3.57253400   -1.11485300
 H                  3.08917300    5.56557000   -1.70542700
 H                  6.75469700    3.61540000   -0.66393600
 H                  7.57794700    2.11922100    0.36594600
 H                  7.56810100   -2.15171700    0.36077200
 H                 -9.66926800   -1.78118200   -0.45092100
 H                -11.08827800   -0.78013400   -0.10879400
 H                 -9.88750600   -0.24604300   -1.30435000
 H                 -9.36711800    1.98384600    1.70874600
 H                -10.91834100    1.32750500    1.17022400
 H                 -9.78159900    1.97599200   -0.01909200
 H                -10.50344700   -0.78444700    2.38311900
 H                 -9.06734900   -1.77199700    2.07224300
 H                 -8.90560900   -0.23090000    2.92705600
 H                  9.05449800   -1.84436300    2.06259300
 H                 10.49687900   -0.86817500    2.38029000
 H                  8.90233300   -0.30725200    2.92637600
 H                  9.79539300    1.91040900   -0.00660700
 H                 10.92695500    1.24737800    1.17954700
 H                  9.38014100    1.91137600    1.72124700
 H                  9.65717200   -1.84310700   -0.46016200
 H                  9.88644300   -0.30449700   -1.30450600
 H                 11.08288400   -0.85386400   -0.11156200
 H                 -5.61475900   -8.06424200   -2.17096500
 H                 -4.26595600   -7.48388300   -1.18301500
 H                 -4.42813500   -6.95744800   -2.87184700
 H                 -7.44781200   -6.55793200   -2.90900900
 H                 -7.53990300   -4.87536000   -2.36573500
 H                 -6.30767200   -5.35205100   -3.54295900
 H                 -7.34189600   -5.67965400    0.09521600
 H                 -7.26406900   -7.35048400   -0.48582300
 H                 -5.98536700   -6.71203200    0.56960400
 H                 -7.52024200    5.76161700   -0.28385200
 H                 -7.74660100    6.93826300   -1.58558700
 H                 -7.70739300    5.21152900   -1.96317400
 H                 -4.41861300    6.58864800   -3.22126200
 H                 -6.00368500    7.37197500   -3.28906900
 H                 -5.84670300    5.64433200   -3.67122400
 H                 -5.72856300    8.18805100   -0.88499800
 H                 -5.40504200    7.02851800    0.42162800
 H                 -4.14520900    7.40295000   -0.76369900
 H                  4.26496200    7.49717100   -1.17167600
 H                  5.61330200    8.08103500   -2.15821700
 H                  4.42664300    6.97631100   -2.86227000
 H                  7.53889900    4.89315700   -2.36372900
 H                  7.44617900    6.57727400   -2.90216700
 H                  6.30604600    5.37296000   -3.53914200
 H                  7.26324800    7.36260400   -0.47632000
 H                  5.98552000    6.72006700    0.57777400
 H                  7.34234800    5.68994100    0.09926600
 H                  7.70854000   -5.19309900   -1.96655200
 H                  7.52085100   -5.75034300   -0.28949100
 H                  7.74853400   -6.92132300   -1.59606400
 H                  4.42075700   -6.56660600   -3.23129900
 H                  6.00633200   -7.34874000   -3.30219300
 H                  5.84840700   -5.61955100   -3.67691800
 H                  5.40647600   -7.02160000    0.40985400
 H                  4.14717400   -7.39157400   -0.77743300
 H                  5.73097500   -8.17520900   -0.90175900
170
Table S8 (trans-w-4, B3LYP-D3/6-31G(d), total electronic energy –3619.7714737 Hartree)
  C                  2.87901400    1.22289800    0.24446500
 C                  1.46341500    1.22351800    0.09703500
 C                  0.73749300   -0.00487400    0.05520400
 C                  1.46354700   -1.23421800    0.09920800
 C                  2.87737900   -1.23408300    0.25087500
 C                  3.57484000   -0.00590900    0.14179000
 C                  0.71221600    2.46238800   -0.09550900
 C                 -0.71200000    2.46249600    0.09342200
 C                 -1.46333200    1.22356000   -0.09841400
 C                 -0.73741700   -0.00487500   -0.05674800
 C                 -1.46345700   -1.23426200   -0.10067600
 C                 -0.71226900   -2.47377700    0.09102400
 C                  0.71250000   -2.47366400   -0.09324900
 C                 -2.87901700    1.22290700   -0.24506100
 C                 -3.57475700   -0.00590400   -0.14188400
 C                 -2.87738100   -1.23407300   -0.25156100
 N                 -1.33059900   -3.60310400    0.41065100
 C                 -0.65985500   -4.76566500    0.27678900
 C                  0.66044300   -4.76543900   -0.28023000
 N                  1.33102900   -3.60271400   -0.41348900
 N                  1.32885700    3.59169200   -0.41902700
 C                  0.65913800    4.75459300   -0.28320000
 C                 -0.65860000    4.75481600    0.27987800
 N                 -1.32845800    3.59207000    0.41632500
 C                 -1.29234300   -6.00077400    0.58189100
 C                 -0.64667800   -7.18167900    0.29417600
 C                  0.64763200   -7.18144800   -0.29865900
 C                  1.29311100   -6.00031900   -0.58587300
 C                  1.29117400    5.98959600   -0.59057100
 C                  0.64686400    7.17070600   -0.30043900
 C                 -0.64597100    7.17093200    0.29609000
 C                 -1.29046200    5.99004300    0.58671400
 C                  3.70712700   -2.40025300    0.59319300
 C                  5.06056600   -2.44025700    0.17823900
 C                  5.66762700   -1.23253500   -0.38614700
 C                  4.98755000   -0.00671200   -0.17035900
 C                  5.66452900    1.21414000   -0.40588400
 C                  5.05577300    2.43048000    0.13413300
 C                  3.71023400    2.39153400    0.56599800
 C                  3.25661300   -3.43189400    1.43629000
 C                  4.04141800   -4.53414700    1.72631900
 C                  5.33957200   -4.66121600    1.19604700
 C                  5.82914600   -3.58515600    0.45898000
 C                  5.82077400    3.59530900    0.36766700
 C                  5.33107900    4.67940800    1.08347300
 C                  4.04325600    4.54653800    1.64997000
 C                  3.26364600    3.43708200    1.40041500
 C                  6.91933100   -1.21061100   -1.00548200
 C                  7.55310200   -0.01271100   -1.36694900
 C                  6.92236700    1.18647600   -1.02645700
 C                 -3.71052100    2.39146200   -0.56619400
 C                 -5.05574700    2.43041800   -0.13336000
 C                 -5.66406600    1.21412300    0.40725400
 C                 -4.98724300   -0.00672000    0.17126800
 C                 -5.66716800   -1.23254500    0.38749900
 C                 -5.06055000   -2.44020200   -0.17750700
 C                 -3.70744600   -2.40012900   -0.59353600
 C                 -5.82937800   -3.58502100   -0.45789800
 C                 -5.34044400   -4.66086800   -1.19570100
 C                 -4.04274200   -4.53365500   -1.72704600
 C                 -3.25765300   -3.43152400   -1.43731200
 C                 -3.26459400    3.43686000   -1.40114300
 C                 -4.04448100    4.54618800   -1.65042200
 C                 -5.33190100    4.67909500   -1.08302600
 C                 -5.82099700    3.59514100   -0.36658900
 C                 -6.92144700    1.18645700    1.02875100
 C                 -7.55192800   -0.01273800    1.36969500
 C                 -6.91842400   -1.21063400    1.00773800
 C                  8.91310100   -0.06223400   -2.08307600
 C                  9.94134500   -0.78530000   -1.18159500
 C                  9.46100200    1.34089300   -2.40373500
 C                  8.76142500   -0.83558900   -3.41367700
 C                 -8.91142400   -0.06227500    2.08676900
 C                 -9.94033100   -0.78517100    1.18590500
 C                 -9.45902600    1.34084300    2.40798800
 C                 -8.75887700   -0.83580900    3.41716600
 C                  6.22748400   -5.89130100    1.44510900
 C                  5.49013500   -6.99144300    2.23118700
 C                  7.47918600   -5.47349900    2.25137600
 C                  6.66678700   -6.48460800    0.08633800
 C                  6.12908200    5.97294300    1.29986700
 C                  7.51013900    5.93303300    0.62090800
 C                  6.34021300    6.21331300    2.81255200
 C                  5.32795000    7.15226600    0.69746900
 C                 -6.13020200    5.97247800   -1.29922600
 C                 -5.32896000    7.15204100   -0.69744500
 C                 -7.51090900    5.93246800   -0.61955900
 C                 -6.34215100    6.21253400   -2.81184400
 C                 -6.22858200   -5.89087000   -1.44438000
 C                 -7.48095500   -5.47281400   -2.24947300
 C                 -6.66674900   -6.48457600   -0.08541900
 C                 -5.49191900   -6.99078700   -2.23141300
 H                 -2.29296900   -5.97374100    1.00227300
 H                 -1.13026400   -8.13054800    0.51011600
 H                  1.13137300   -8.13014700   -0.51499800
 H                  2.29373900   -5.97295900   -1.00623000
 H                  2.29061000    5.96319100   -1.01366400
 H                  1.13077100    8.11913300   -0.51760600
 H                 -1.12972200    8.11952700    0.51287000
 H                 -2.28989800    5.96396000    1.00982800
 H                  2.27159200   -3.36082800    1.88192500
 H                  3.63218800   -5.29922900    2.37552300
 H                  6.86386500   -3.60198400    0.13479600
 H                  6.84317800    3.61223200    0.01447400
 H                  3.64658300    5.32777800    2.29119800
 H                  2.28840400    3.36343700    1.86667500
 H                  7.40940000   -2.15284900   -1.22390400
 H                  7.40439100    2.12717900   -1.25714300
 H                 -6.86382300   -3.60191500   -0.13283900
 H                 -3.63408900   -5.29853600   -2.37685200
 H                 -2.27299300   -3.36034600   -1.88372300
 H                 -2.28966800    3.36318800   -1.86805900
 H                 -3.64832500    5.32731000   -2.29211600
 H                 -6.84314500    3.61206600   -0.01265700
 H                 -7.40330000    2.12716400    1.25979000
 H                 -7.40835400   -2.15287600    1.22646200
 H                  9.63609700   -1.81266400   -0.95770900
 H                 10.91895600   -0.82846700   -1.67711400
 H                 10.06261500   -0.25704200   -0.22913400
 H                  8.78346600    1.90055500   -3.05848100
 H                 10.42355000    1.25270800   -2.91968600
 H                  9.62691700    1.93072800   -1.49489200
 H                  9.72380400   -0.88514800   -3.93754200
 H                  8.41656000   -1.86203200   -3.25142500
 H                  8.03849700   -0.34012300   -4.07146800
 H                 -9.63532500   -1.81254700    0.96174600
 H                -10.91762100   -0.82828300    1.68206200
 H                -10.06217100   -0.25682900    0.23356400
 H                 -8.78100700    1.90037800    3.06234100
 H                -10.42122100    1.25264400    2.92459300
 H                 -9.62553100    1.93080700    1.49933700
 H                 -8.41417000   -1.86224700    3.25454700
 H                 -8.03548300   -0.34046000    4.07453200
 H                 -9.72090100   -0.88539500    3.94168100
 H                  6.14634900   -7.86000300    2.35689100
 H                  4.58790300   -7.32613100    1.70648600
 H                  5.19879500   -6.65110200    3.23114500
 H                  8.12232800   -6.34271400    2.43655200
 H                  8.07381300   -4.72476100    1.71772300
 H                  7.19387900   -5.04620000    3.21929300
 H                  7.23830300   -5.76316900   -0.50680600
 H                  7.30038300   -7.36662600    0.24150300
 H                  5.79577900   -6.78805200   -0.50570500
 H                  7.42434000    5.77578500   -0.46026600
 H                  8.02869100    6.88545900    0.77858200
 H                  8.14272800    5.13957800    1.03509700
 H                  5.39002400    6.30637300    3.34806800
 H                  6.90666400    7.13833500    2.97574000
 H                  6.89944600    5.38536000    3.26278600
 H                  5.86281500    8.09748200    0.85218600
 H                  5.18554200    7.01231800   -0.38052600
 H                  4.33740400    7.24655300    1.15471500
 H                 -4.33873600    7.24654800   -1.15534000
 H                 -5.86416000    8.09711000   -0.85188600
 H                 -5.18581800    7.01222200    0.38047100
 H                 -8.14369700    5.13905100   -1.03351200
 H                 -8.02955900    6.88490100   -0.77686600
 H                 -7.42455800    5.77510700    0.46155700
 H                 -6.90877000    7.13747700   -2.97490900
 H                 -5.39225500    6.30555800   -3.34789000
 H                 -6.90155900    5.38444300   -3.26160700
 H                 -8.07510600   -4.72419500   -1.71512300
 H                 -7.19645500   -5.04527600   -3.21752200
 H                 -8.12428700   -6.34195700   -2.43433000
 H                 -5.79524900   -6.78825600    0.50577900
 H                 -7.30052700   -7.36650900   -0.24032400
 H                 -7.23771200   -5.76329200    0.50844500
 H                 -5.20140600   -6.65014200   -3.23150800
 H                 -4.58925500   -7.32565400   -1.70757000
 H                 -6.14826100   -7.85929000   -2.35683100
170
Table S9 (mix-4, B3LYP-D3/6-31G(d), total electronic energy –3619.7896961 Hartree) 
 C                 -2.78334600    1.25287000    0.16693100
 C                 -1.42482500    1.19837200   -0.24577100
 C                 -0.75677600   -0.05391800   -0.23362400
 C                 -1.52589800   -1.24491300   -0.20160600
 C                 -2.93795400   -1.14511900   -0.38153100
 C                 -3.56184700    0.07676200   -0.00456600
 C                 -0.70959100    2.31588600   -0.85035100
 C                  0.71867000    2.22905000   -1.00711400
 C                  1.44569500    1.12078000   -0.37479200
 C                  0.70840500   -0.08051600   -0.17990900
 C                  1.38770900   -1.28980900    0.12601500
 C                  0.61750000   -2.53403700    0.02478900
 C                 -0.82601500   -2.50393900    0.02654100
 C                  2.84250800    1.14788100   -0.14164800
 C                  3.51302800   -0.07573200    0.12724400
 C                  2.78225700   -1.26117100    0.40688200
 N                  1.25506800   -3.69087800   -0.10129500
 C                  0.54792900   -4.83517200   -0.01114500
 C                 -0.85725700   -4.79327600    0.26536500
 N                 -1.51618700   -3.61757300    0.24821500
 N                 -1.40508000    3.31075400   -1.39240900
 C                 -0.73022000    4.23828500   -2.10469900
 C                  0.67867400    4.10369600   -2.33186300
 N                  1.37140000    3.08149000   -1.78508800
 C                  1.20570800   -6.09072200   -0.11371700
 C                  0.49278800   -7.24959400    0.09053100
 C                 -0.89702000   -7.20702500    0.39623000
 C                 -1.56369000   -6.00695100    0.48544200
 C                 -1.42396900    5.34443000   -2.66676900
 C                 -0.73969100    6.26862000   -3.42164400
 C                  0.65691100    6.12875900   -3.65518700
 C                  1.35496800    5.06734100   -3.12755600
 C                 -3.77538800   -2.18244200   -0.97504900
 C                 -5.18087500   -2.15040900   -0.79530600
 C                 -5.79162800   -1.01860700   -0.09516100
 C                 -4.99280700    0.12089800    0.19321700
 C                 -5.61442500    1.29698100    0.70019500
 C                 -4.78892900    2.46498800    1.02095000
 C                 -3.39320200    2.42600000    0.78290600
 C                 -3.24979000   -3.14912900   -1.85711600
 C                 -4.04341200   -4.11759500   -2.44050900
 C                 -5.42840500   -4.16883600   -2.18635700
 C                 -5.96255900   -3.16328400   -1.38677800
 C                 -5.34588000    3.61992100    1.61832300
 C                 -4.58429400    4.70116200    2.03475900
 C                 -3.18406600    4.59903500    1.87547400
 C                 -2.61385000    3.49839300    1.27631700
 C                 -7.16082200   -0.98875600    0.20592300
 C                 -7.78518300    0.14532600    0.72266400
 C                 -6.99419600    1.27735700    0.93903500
 C                  3.65245100    2.37214300   -0.07814000
 C                  5.04798700    2.30290900   -0.30891700
 C                  5.68628900    0.99170900   -0.44157900
 C                  4.95348900   -0.14609900   -0.01347300
 C                  5.62760700   -1.38341800    0.13279400
 C                  4.92936000   -2.45477600    0.84303700
 C                  3.53265300   -2.34728300    1.05028900
 C                  5.62981500   -3.52263900    1.43579100
 C                  5.02100300   -4.45430400    2.27268500
 C                  3.65809500   -4.25484900    2.56651200
 C                  2.94353200   -3.22758200    1.97701700
 C                  3.12034700    3.61344100    0.31698400
 C                  3.89154600    4.76172000    0.35907600
 C                  5.25767400    4.73188400    0.02051200
 C                  5.80669500    3.48759900   -0.27974800
 C                  7.00339900    0.82496300   -0.87729800
 C                  7.64984500   -0.41798300   -0.85334100
 C                  6.95171100   -1.50042300   -0.31443500
 C                 -9.28740600    0.19398400    1.05023600
 C                 -9.99891700   -1.13813600    0.74846200
 C                 -9.96012500    1.30059000    0.20482000
 C                 -9.47375900    0.50927400    2.55288200
 C                  9.08730900   -0.53480600   -1.38631400
 C                  9.63913100   -1.96874400   -1.28292000
 C                 10.01347800    0.39742700   -0.57028900
 C                  9.11632900   -0.11390600   -2.87435500
 C                 -6.34980700   -5.24418800   -2.78558100
 C                 -5.57376100   -6.27691400   -3.62363500
 C                 -7.40340100   -4.57493200   -3.69867000
 C                 -7.06660700   -5.99538300   -1.63915100
 C                 -5.19128800    5.95866500    2.67292000
 C                 -6.72723900    5.89479700    2.76114600
 C                 -4.80760900    7.19216700    1.82166200
 C                 -4.63251200    6.12912300    4.10493000
 C                  6.14865300    5.98477400    0.01893000
 C                  5.35753800    7.26431500    0.34849700
 C                  6.77943300    6.15772100   -1.38273000
 C                  7.27093400    5.82437300    1.07069800
 C                  5.84585200   -5.60483500    2.87291700
 C                  6.96084700   -5.02638000    3.77493500
 C                  6.48489200   -6.42524300    1.72845600
 C                  4.98431800   -6.55876200    3.72121400
 H                  2.27109700   -6.09315000   -0.32271400
 H                  0.99235600   -8.21251400    0.02706800
 H                 -1.43387700   -8.13872000    0.55297000
 H                 -2.62747700   -5.94784200    0.69420800
 H                 -2.49016100    5.42517200   -2.47842300
 H                 -1.26723400    7.11656800   -3.84997000
 H                  1.17224500    6.87329500   -4.25586000
 H                  2.42249700    4.94061500   -3.27970900
 H                 -2.19674500   -3.12035800   -2.10671000
 H                 -3.57711600   -4.83162000   -3.10924000
 H                 -7.03668300   -3.13573000   -1.25021400
 H                 -6.41458800    3.65512000    1.77074200
 H                 -2.53525000    5.39204900    2.23527300
 H                 -1.53555900    3.44986200    1.20178200
 H                 -7.74967700   -1.87684200    0.02663500
 H                 -7.47473100    2.16588200    1.32765600
 H                  6.70000200   -3.58832000    1.27477800
 H                  3.14410400   -4.90126600    3.26817200
 H                  1.90435600   -3.09208300    2.25111700
 H                  2.08022400    3.67570800    0.61286400
 H                  3.42001900    5.68695300    0.66939000
 H                  6.87540600    3.41894000   -0.44816700
 H                  7.53667400    1.68544500   -1.26494500
 H                  7.43112800   -2.46850400   -0.25495100
 H                 -9.58345500   -1.96351200    1.33783200
 H                -11.06171300   -1.05372900    1.00105600
 H                 -9.93106800   -1.40347900   -0.31280200
 H                 -9.52845100    2.28669700    0.40529100
 H                -11.03231100    1.35372100    0.43025200
 H                 -9.84461000    1.09651800   -0.86564500
 H                -10.54056800    0.55179400    2.80452200
 H                 -9.00568400   -0.26303900    3.17362200
 H                 -9.02804800    1.47161300    2.82476800
 H                  9.03546600   -2.67836700   -1.85995200
 H                 10.65952300   -2.00118200   -1.68062300
 H                  9.67895200   -2.31542800   -0.24382500
 H                  9.70385600    1.44521300   -0.64324800
 H                 11.04447600    0.32779100   -0.93816200
 H                 10.00832600    0.12010500    0.48993000
 H                  8.47183100   -0.76507400   -3.47551300
 H                  8.77308400    0.91652100   -3.01363000
 H                 10.13712300   -0.18204000   -3.26987300
 H                 -4.81530400   -6.79529600   -3.02610400
 H                 -6.26559500   -7.03246500   -4.01255000
 H                 -5.07577800   -5.81246100   -4.48221900
 H                 -8.02413400   -3.86025600   -3.14834400
 H                 -8.06915900   -5.33151800   -4.13208000
 H                 -6.91973100   -4.03394100   -4.51982600
 H                 -7.73182300   -6.76759900   -2.04476800
 H                 -6.33974900   -6.48200500   -0.97882600
 H                 -7.67280100   -5.31921500   -1.02739100
 H                 -7.06442400    5.05838000    3.38420800
 H                 -7.10971600    6.81718900    3.21229400
 H                 -7.18673000    5.79423700    1.77116500
 H                 -3.72207500    7.31888300    1.75551600
 H                 -5.22463600    8.10525300    2.26386700
 H                 -5.19628400    7.09667600    0.80150100
 H                 -5.05037200    7.02948800    4.57168900
 H                 -4.89289700    5.26687400    4.72913300
 H                 -3.54219200    6.22791700    4.10823800
 H                  4.92476600    7.22765300    1.35462600
 H                  6.02511900    8.13234000    0.30830000
 H                  4.54634800    7.43395700   -0.36867500
 H                  7.39393100    5.29520500   -1.66087300
 H                  7.42089500    7.04729300   -1.40587900
 H                  6.00302000    6.27515400   -2.14725200
 H                  7.91514500    6.71228900    1.08101300
 H                  6.84850200    5.69571600    2.07357600
 H                  7.90315700    4.95558500    0.86052400
 H                  6.53196900   -4.43852100    4.59434600
 H                  7.55889600   -5.83628400    4.21078600
 H                  7.63825300   -4.37383500    3.21441700
 H                  5.71354000   -6.84329400    1.07164100
 H                  7.07462300   -7.25520500    2.13693400
 H                  7.15179400   -5.81323900    1.11235600
 H                  5.60522400   -7.37705500    4.10296700
 H                  4.54304400   -6.04940200    4.58516200
 H                  4.17272300   -7.00083700    3.13207900
46
Table S10 (diquinoxaline-fused pyrene, B3LYP-D3/6-31G(d), total electronic energy –1294.5574126 Hartree) 
 C                 -1.20650500    2.84832900   -0.00026400
 C                 -1.22223300    1.44755100   -0.00005700
 C                 -0.00000100    0.72647500    0.00003500
 C                  1.22223200    1.44755500    0.00015300
 C                  1.20649900    2.84832700    0.00045100
 C                 -0.00000500    3.54211300    0.00012400
 C                 -2.49287400    0.72013500   -0.00038100
 C                 -2.49287300   -0.72013300   -0.00044000
 C                 -1.22223200   -1.44754600   -0.00009800
 C                 -0.00000100   -0.72646900    0.00003500
 C                  1.22223100   -1.44755000    0.00019300
 C                  2.49287500   -0.72013500    0.00048800
 C                  2.49287500    0.72013700    0.00042900
 C                 -1.20650400   -2.84832400   -0.00030500
 C                 -0.00000400   -3.54210700    0.00012400
 C                  1.20649900   -2.84832100    0.00049200
 N                  3.62669800   -1.41038000    0.00032300
 C                  4.78770300   -0.71728300   -0.00005200
 C                  4.78770400    0.71728000   -0.00015800
 N                  3.62670100    1.41038000    0.00015600
 N                 -3.62670200    1.41038100   -0.00017700
 C                 -4.78769900    0.71728200    0.00006800
 C                 -4.78769700   -0.71728500   -0.00003800
 N                 -3.62669900   -1.41038100   -0.00034300
 C                  6.02656300   -1.41377400   -0.00002700
 C                  7.20861800   -0.71115700   -0.00028300
 C                  7.20861900    0.71114900   -0.00040600
 C                  6.02656600    1.41376900   -0.00026200
 C                 -6.02656400    1.41377000    0.00010700
 C                 -7.20861500    0.71115000    0.00019100
 C                 -7.20861300   -0.71115800    0.00006800
 C                 -6.02656100   -1.41377600   -0.00012600
 H                  6.00027600   -2.49912300    0.00009800
 H                  8.15612500   -1.24278500   -0.00037100
 H                  8.15612800    1.24277500   -0.00059500
 H                  6.00028100    2.49911800   -0.00031400
 H                 -6.00027800    2.49911900    0.00016000
 H                 -8.15612500    1.24277400    0.00033000
 H                 -8.15612200   -1.24278400    0.00010800
 H                 -6.00027300   -2.49912500   -0.00025000
 H                  0.00000200   -4.62844200    0.00017200
 H                 -2.15505700   -3.37338900   -0.00038600
 H                  2.15504500   -3.37339800    0.00059300
 H                  2.15504500    3.37340300    0.00051600
 H                  0.00000100    4.62844800    0.00017300
 H                 -2.15505800    3.37339400   -0.00030800
