BCz-BN PBE0 / 6-31G(d,p) - Ground State Opt C 6.48993100 -2.15039100 0.30560700 C 5.57702400 -3.21293900 0.33295600 C 4.20351400 -3.03673200 0.17696400 C 3.71890200 -1.74981200 -0.02994600 C 4.61510700 -0.65310200 -0.00507200 C 5.97960400 -0.85947000 0.14893900 H 5.93573900 -4.22348200 0.49133400 H 3.55060200 -3.89442700 0.26364600 H 6.64488600 -0.00041700 0.16098900 C 2.47813100 0.13173200 -0.17452700 C 1.39222900 1.00859700 -0.22023400 C 1.74087400 2.36831300 -0.24942300 C 3.05921000 2.84000400 -0.20580900 C 4.10247200 1.90856400 -0.12080500 C 3.81676100 0.54892400 -0.10257200 H 0.94510600 3.10072300 -0.31742900 H 5.13463900 2.23864900 -0.07247600 C 1.21271200 -1.92854200 -0.41109400 C 1.21378800 -3.27139400 -0.79536000 C -0.00175700 -1.19320100 -0.29926500 C 0.00447200 -3.90686600 -1.02925100 H 2.13880600 -3.79122400 -0.99450600 C -1.21696600 -1.92118500 -0.45009400 C -1.20823900 -3.26131600 -0.84605000 H 0.00711000 -4.93449700 -1.38047900 H -2.12542900 -3.77539500 -1.08764500 B 0.00234800 0.34491800 -0.18720800 N -2.41920300 -1.24447100 -0.24793800 C -3.73454900 -1.73965100 -0.13472100 C -2.47567700 0.13702100 -0.13730100 C -4.23918600 -3.03124700 -0.02206400 C -4.62013100 -0.63832000 -0.03547400 C -1.38438600 1.00848900 -0.10855500 C -3.81032300 0.55885800 -0.03158500 C -5.61601200 -3.20058900 0.11082600 H -3.60276800 -3.90406100 0.01091000 C -5.98836000 -0.83698200 0.09240800 C -1.72078900 2.36400800 0.03374000 C -4.08599800 1.91563700 0.08565500 C -6.51656100 -2.12847300 0.15200100 H -5.98710600 -4.21564400 0.19415900 H -6.64208300 0.02825700 0.16147400 C -3.03489700 2.84077600 0.12135000 H -0.91652800 3.08698000 0.10067600 H -5.11616800 2.24689000 0.16129000 N 2.41046500 -1.25250900 -0.18442900 C 7.99714600 -2.35292500 0.46356900 C 8.48569200 -1.59604200 1.70768000 H 9.56614200 -1.72721200 1.83381800 H 8.28634600 -0.52300900 1.63330300 H 7.98749000 -1.96678100 2.60889000 C 8.71346400 -1.80662700 -0.78049000 H 8.51505300 -0.74063600 -0.92564200 H 9.79727100 -1.93551200 -0.68422700 H 8.38406400 -2.33328900 -1.68161600 C 8.37115500 -3.82756100 0.62254000 H 7.91866900 -4.26716900 1.51739800 H 8.06451500 -4.41926000 -0.24616300 H 9.45709700 -3.92199700 0.72133900 C 3.30848000 4.34949800 -0.24342900 C 4.79795700 4.69117100 -0.17554900 H 5.25522400 4.32923600 0.75129100 H 5.34970900 4.26827400 -1.02158000 H 4.92786300 5.77747600 -0.20594900 C 2.60932600 5.01341600 0.95272700 H 2.77935500 6.09576700 0.94113900 H 1.52803300 4.84620300 0.93474800 H 2.99232300 4.61562000 1.89764900 C 2.74207400 4.92663500 -1.54947800 H 1.66538600 4.75230300 -1.63642300 H 2.91005000 6.00853600 -1.59280100 H 3.22483900 4.46921500 -2.41870300 C -3.27038000 4.34573800 0.26772100 C -2.60090800 4.84410700 1.55739800 H -1.52164600 4.66397100 1.55024300 H -2.75875500 5.92175700 1.67704900 H -3.01734100 4.33671000 2.43315600 C -2.66114700 5.07678700 -0.93827000 H -2.82035800 6.15720500 -0.84964800 H -1.58337200 4.90396200 -1.01491700 H -3.12019800 4.73742300 -1.87205100 C -4.75840600 4.69375100 0.33546300 H -5.28926800 4.38075500 -0.56971400 H -5.24464500 4.22925100 1.19967900 H -4.87885100 5.77729400 0.43192800 C -8.02727300 -2.32291300 0.28268800 C -8.51900600 -1.64708900 1.57137600 H -8.30614100 -0.57408000 1.57278500 H -9.60214900 -1.77292400 1.67828900 H -8.03432100 -2.08506600 2.44949300 C -8.72500700 -1.68386900 -0.92728700 H -8.39279300 -2.15137100 -1.85947300 H -9.81112500 -1.80591100 -0.84991300 H -8.51278000 -0.61294500 -0.99687100 C -8.41963600 -3.80033000 0.33689500 H -8.11230000 -4.33467100 -0.56797500 H -7.97993500 -4.30572700 1.20293700 H -9.50741200 -3.88823800 0.42041000 BCz-BN PBE0 / 6-31G(d,p) (TDA-DFT) - S1 Opt C 6.44806900 -2.19018900 0.24494500 C 5.52225200 -3.24287600 0.25657700 C 4.15166400 -3.03593400 0.11236000 C 3.69129100 -1.73649400 -0.07775300 C 4.59990000 -0.64577500 -0.02397900 C 5.95858300 -0.88289700 0.11949400 H 5.86555700 -4.26042100 0.40038900 H 3.47995300 -3.88012900 0.20087600 H 6.64095200 -0.03823800 0.15004500 C 2.47954700 0.17955300 -0.15969300 C 1.38726300 1.05881800 -0.15456600 C 1.75915600 2.41848900 -0.09938300 C 3.09032600 2.86665000 -0.03813800 C 4.13125700 1.93225800 -0.01994100 C 3.81841700 0.56898500 -0.07485600 H 0.97296800 3.16371000 -0.09277200 H 5.16626200 2.24739700 0.04081900 C 1.19896700 -1.87162300 -0.47030000 C 1.20151200 -3.20793300 -0.92474900 C 0.00000200 -1.13318100 -0.33220600 C -0.00008600 -3.86131700 -1.15788900 H 2.13396900 -3.69369500 -1.17624900 C -1.19895600 -1.87169800 -0.46993200 C -1.20165400 -3.20801400 -0.92432700 H -0.00010500 -4.86988100 -1.55623700 H -2.13420300 -3.69380600 -1.17544900 B -0.00004400 0.40777300 -0.17112000 N -2.39696600 -1.21814700 -0.22594100 C -3.69113400 -1.73655300 -0.07665000 C -2.47959800 0.17954500 -0.16003500 C -4.15124500 -3.03592500 0.11456400 C -4.59987300 -0.64589500 -0.02368400 C -1.38736000 1.05886100 -0.15554100 C -3.81850700 0.56890900 -0.07555000 C -5.52178700 -3.24298700 0.25900300 H -3.47928800 -3.87986500 0.20369900 C -5.95850600 -0.88315000 0.12001800 C -1.75937200 2.41856900 -0.10210100 C -4.13144500 1.93221800 -0.02189800 C -6.44775700 -2.19043900 0.24653200 H -5.86495000 -4.26045800 0.40366900 H -6.64105600 -0.03861500 0.14990000 C -3.09058900 2.86667000 -0.04128000 H -0.97328200 3.16390800 -0.09696300 H -5.16646600 2.24734700 0.03861600 N 2.39703800 -1.21809300 -0.22663600 C 7.95134400 -2.41682900 0.39310700 C 8.45396800 -1.69255600 1.65151400 H 9.53292700 -1.84190400 1.76935800 H 8.26957900 -0.61564500 1.60125000 H 7.95469900 -2.07614800 2.54666100 C 8.66912900 -1.85201900 -0.84255900 H 8.48470400 -0.78074500 -0.96386700 H 9.75125700 -1.99777100 -0.75228400 H 8.33012800 -2.35509900 -1.75349600 C 8.30697500 -3.89919100 0.51830700 H 7.85439300 -4.35198700 1.40648600 H 7.98800000 -4.46811100 -0.36107700 H 9.39210100 -4.00926400 0.60859300 C 3.35288100 4.37244400 0.01995900 C 4.84553600 4.70127800 0.08049500 H 5.31664100 4.27867100 0.97403300 H 5.37746600 4.32725900 -0.80047300 H 4.98249400 5.78674300 0.11536500 C 2.68173500 4.95872400 1.27176300 H 2.85815800 6.03886800 1.32745300 H 1.60027700 4.79488200 1.26639400 H 3.08377800 4.49755700 2.17928300 C 2.76550800 5.03930500 -1.23348200 H 1.68684700 4.87586100 -1.31160600 H 2.94109400 6.12069300 -1.20684500 H 3.22966400 4.63812900 -2.13989200 C -3.35327100 4.37251400 0.01501900 C -2.68174600 4.96047200 1.26583000 H -1.60027500 4.79671700 1.26031200 H -2.85823700 6.04067300 1.32017400 H -3.08344200 4.50045600 2.17408800 C -2.76640500 5.03781700 -1.23949100 H -2.94211600 6.11921700 -1.21420600 H -1.68775100 4.87439900 -1.31776300 H -3.23082100 4.63539900 -2.14521600 C -4.84593500 4.70128600 0.07567500 H -5.37812400 4.32625200 -0.80470500 H -5.31671000 4.27962600 0.96983400 H -4.98297200 5.78677800 0.10937800 C -7.95099900 -2.41718800 0.39490500 C -8.45368700 -1.69207100 1.65280100 H -8.26947500 -0.61516700 1.60174100 H -9.53261800 -1.84150600 1.77079600 H -7.95432100 -2.07492800 2.54820700 C -8.66890500 -1.85338300 -0.84115000 H -8.32987300 -2.35708800 -1.75173000 H -9.75101000 -1.99921800 -0.75072200 H -8.48463800 -0.78217300 -0.96325800 C -8.30642300 -3.89950800 0.52119000 H -7.98739400 -4.46902400 -0.35778900 H -7.85376100 -4.35159900 1.40968800 H -9.39153100 -4.00966200 0.61158300 BCz-BN PBE0 / 6-31G(d,p) (TDA-DFT) - T1 Opt C 6.45311100 -2.18669600 0.25216900 C 5.52619300 -3.23972200 0.25660700 C 4.15725800 -3.03443200 0.10483700 C 3.69790300 -1.73437000 -0.08148700 C 4.60604100 -0.64509400 -0.02150200 C 5.96524800 -0.88095600 0.12797800 H 5.86953800 -4.25745100 0.39929000 H 3.48551300 -3.87937600 0.18271300 H 6.64672900 -0.03576900 0.16404300 C 2.48339500 0.17440600 -0.16738900 C 1.38654600 1.05475600 -0.16353400 C 1.75717200 2.41486200 -0.10779700 C 3.08404200 2.86405800 -0.04124100 C 4.13116900 1.92907000 -0.01774900 C 3.82287900 0.56842100 -0.07453200 H 0.97041100 3.15917600 -0.10465000 H 5.16436900 2.24860900 0.04784300 C 1.20113800 -1.87274800 -0.48250500 C 1.20165100 -3.19923800 -0.94273000 C 0.00000000 -1.12593800 -0.34224800 C 0.00001900 -3.85509600 -1.18428800 H 2.13483300 -3.68788900 -1.18727100 C -1.20113400 -1.87273600 -0.48259600 C -1.20162800 -3.19921000 -0.94287300 H 0.00003800 -4.86123600 -1.58722800 H -2.13479200 -3.68781500 -1.18756600 B -0.00000100 0.39831600 -0.18281300 N -2.40271700 -1.21535000 -0.23515600 C -3.69793100 -1.73435300 -0.08171300 C -2.48339200 0.17441600 -0.16738800 C -4.15728800 -3.03441300 0.10463500 C -4.60606300 -0.64507200 -0.02173800 C -1.38653600 1.05476400 -0.16337500 C -3.82288100 0.56843500 -0.07460200 C -5.52622600 -3.23970800 0.25635800 H -3.48552800 -3.87933700 0.18257000 C -5.96527300 -0.88093900 0.12770600 C -1.75714800 2.41485600 -0.10728300 C -4.13116400 1.92907700 -0.01762800 C -6.45313800 -2.18667900 0.25188700 H -5.86957800 -4.25743000 0.39906700 H -6.64676400 -0.03576100 0.16378400 C -3.08402000 2.86405300 -0.04073900 H -0.97037900 3.15915800 -0.10373300 H -5.16436800 2.24861900 0.04786900 N 2.40271100 -1.21536700 -0.23503800 C 7.95612300 -2.41537600 0.40670100 C 8.45371600 -1.69526300 1.66925300 H 9.53184100 -1.84628600 1.79227200 H 8.27095400 -0.61796000 1.62072300 H 7.94941000 -2.08028700 2.56097600 C 8.68037700 -1.84859200 -0.82399300 H 8.49786100 -0.77671900 -0.94320600 H 9.76189800 -1.99604700 -0.72962000 H 8.34456600 -2.34860800 -1.73781100 C 8.30957300 -3.89849200 0.52981700 H 7.85236900 -4.35314900 1.41466500 H 7.99416800 -4.46490500 -0.35246200 H 9.39416200 -4.00991200 0.62490700 C 3.34592800 4.36988400 0.01787200 C 4.83806400 4.70057400 0.08448000 H 5.30652400 4.27965100 0.98014900 H 5.37458000 4.32789500 -0.79422100 H 4.97267200 5.78623800 0.11962700 C 2.66887400 4.95499100 1.26713900 H 2.84637600 6.03479500 1.32413000 H 1.58736300 4.79232400 1.25616900 H 3.06602600 4.49317300 2.17643800 C 2.76271800 5.03555400 -1.23822000 H 1.68423600 4.87305800 -1.31945500 H 2.93938000 6.11666500 -1.21133400 H 3.22941700 4.63384600 -2.14304300 C -3.34589200 4.36986900 0.01872100 C -2.66897200 4.95467000 1.26820300 H -1.58746200 4.79199400 1.25732800 H -2.84646400 6.03446400 1.32542200 H -3.06624100 4.49264900 2.17734700 C -2.76252900 5.03582700 -1.23715000 H -2.93916800 6.11693500 -1.21003000 H -1.68404200 4.87331800 -1.31830000 H -3.22913600 4.63434100 -2.14211900 C -4.83802900 4.70056700 0.08524400 H -5.37445200 4.32813800 -0.79362000 H -5.30659900 4.27941000 0.98074400 H -4.97262100 5.78622400 0.12066900 C -7.95615300 -2.41534800 0.40643300 C -8.45372600 -1.69524500 1.66899800 H -8.27096900 -0.61794100 1.62047700 H -9.53184800 -1.84627100 1.79203300 H -7.94940500 -2.08027600 2.56071000 C -8.68041700 -1.84855100 -0.82424700 H -8.34462600 -2.34856700 -1.73807200 H -9.76193800 -1.99599400 -0.72985800 H -8.49789100 -0.77667900 -0.94345800 C -8.30961300 -3.89846300 0.52954500 H -7.99423500 -4.46487300 -0.35274400 H -7.85239500 -4.35313100 1.41438100 H -9.39420100 -4.00987400 0.62465900 BCz-BN SCS-CC2 / cc-pVDZ - Ground state Opt C 6.55041370 -2.18405844 0.27959609 C 5.62257601 -3.25741670 0.28500640 C 4.23530028 -3.07427692 0.12654639 C 3.75057974 -1.76634021 -0.06546716 C 4.65786154 -0.66360044 -0.01519532 C 6.03780922 -0.87559149 0.14243547 H 5.97569440 -4.28176892 0.43008934 H 3.57697520 -3.94108037 0.19627660 H 6.70605213 -0.00752331 0.17203076 C 2.50373865 0.13684312 -0.17396014 C 1.40592658 1.02640436 -0.20387876 C 1.76596608 2.40067980 -0.18705304 C 3.10242122 2.87130411 -0.12896685 C 4.15480342 1.92409694 -0.07113253 C 3.85704649 0.55139264 -0.08752856 H 0.96539393 3.14329857 -0.22164748 H 5.19905640 2.24553614 -0.01299077 C 1.22169776 -1.93417407 -0.45175280 C 1.22289264 -3.28218326 -0.87045001 C -0.00229451 -1.18968359 -0.31619134 C -0.00146212 -3.92323016 -1.10761508 H 2.15485315 -3.80129873 -1.08953098 C -1.22797856 -1.92749902 -0.47316278 C -1.22646617 -3.27393444 -0.89820324 H -0.00089113 -4.95251219 -1.48369447 H -2.15540773 -3.78743534 -1.14029230 B 0.00135046 0.36335585 -0.19954533 N -2.44048292 -1.24871808 -0.24760680 C -3.76257936 -1.75304199 -0.12021478 C -2.50265066 0.14507183 -0.15864152 C -4.26004513 -3.06255565 0.02529097 C -4.66213306 -0.64621009 -0.03203639 C -1.40017813 1.02960747 -0.15104042 C -3.85302581 0.56465012 -0.05443329 C -5.64937142 -3.23941462 0.17299386 H -3.61177654 -3.93820694 0.06750450 C -6.04430752 -0.85163193 0.11366569 C -1.75102476 2.40248535 -0.04867902 C -4.14268209 1.93652203 0.03056422 C -6.56867931 -2.15941730 0.20261826 H -6.01086828 -4.26547767 0.28054279 H -6.70477682 0.02086546 0.17276949 C -3.08425879 2.87843583 0.03231315 H -0.94454117 3.13870055 -0.01729351 H -5.18519831 2.26068860 0.10302605 N 2.43278604 -1.25836921 -0.21125761 C 8.06507033 -2.39136046 0.43992463 C 8.55211078 -1.65327302 1.70673421 H 9.64038708 -1.79729761 1.83967148 H 8.36032901 -0.56822894 1.64455218 H 8.03812621 -2.03935281 2.60487660 C 8.78977063 -1.81989348 -0.79899891 H 8.59826139 -0.73965803 -0.91921104 H 9.88226500 -1.96193894 -0.70389782 H 8.45168987 -2.33009390 -1.71843168 C 8.44128678 -3.87821306 0.57428591 H 7.98104809 -4.33626306 1.46702274 H 8.13435286 -4.45749704 -0.31392170 H 9.53702394 -3.97159908 0.67583502 C 3.35509700 4.38888709 -0.11769325 C 4.85560661 4.72931423 -0.05949328 H 5.32752529 4.33462473 0.85723486 H 5.39789740 4.32765599 -0.93329033 H 4.98407656 5.82617589 -0.05812218 C 2.67039139 5.01313209 1.11891037 H 2.84918080 6.10416487 1.14656147 H 1.57866644 4.84999468 1.10542852 H 3.06863325 4.57179880 2.04987285 C 2.76804523 5.01594414 -1.40202602 H 1.67818140 4.85569657 -1.47253306 H 2.95075108 6.10655570 -1.41394256 H 3.23555216 4.57527390 -2.30051395 C -3.32683682 4.39441382 0.13125342 C -2.63791842 4.94339394 1.40071472 H -1.54672583 4.77828217 1.37627731 H -2.81295438 6.03157816 1.49140405 H -3.03645081 4.45055000 2.30531623 C -2.73560507 5.08899653 -1.11593639 H -2.90776601 6.18023781 -1.06508987 H -1.64745790 4.92195856 -1.19714922 H -3.20824185 4.70498160 -2.03746364 C -4.82507943 4.74074287 0.20930336 H -5.37007538 4.39337240 -0.68581530 H -5.29945191 4.29719390 1.10212751 H -4.94642083 5.83654671 0.27335074 C -8.08547487 -2.35964686 0.35042911 C -8.57159085 -1.66112496 1.63981816 H -8.37105226 -0.57616025 1.61534689 H -9.66149172 -1.80081029 1.76372766 H -8.06427709 -2.08165947 2.52620540 C -8.80051399 -1.74034914 -0.87099559 H -8.46296717 -2.22178349 -1.80600310 H -9.89452551 -1.87633341 -0.78487199 H -8.59945362 -0.65830920 -0.95357264 C -8.47405608 -3.84710114 0.43277227 H -8.16877637 -4.39823183 -0.47373112 H -8.02046386 -4.33902272 1.31076993 H -9.57084366 -3.93501759 0.52763523 DABNA-1 PBE0 / 6-31G(d,p) - Ground State Opt B 0.00000000 -1.31502000 -0.00000300 C -1.37486200 -1.97630500 -0.22304400 C -2.53056400 -1.15757800 -0.15281600 C -1.57289300 -3.33711800 -0.52752700 C -3.81239300 -1.73019000 -0.27284100 C -2.82769300 -3.89635300 -0.68243300 H -0.70033200 -3.96399100 -0.67349500 C -3.95110600 -3.08154900 -0.52650500 H -4.69642100 -1.11079000 -0.18442600 H -2.93861000 -4.94942900 -0.92130100 H -4.94882400 -3.50031700 -0.62434700 C 0.00000100 0.19746200 -0.00001000 C 1.21790900 0.92057100 -0.01380100 C -1.21790600 0.92057400 0.01378900 C 1.21626400 2.32165400 -0.02903400 C -1.21625300 2.32165700 0.02905700 C 0.00000600 2.98847300 0.00002000 H 2.14163500 2.88226200 -0.04914100 H -2.14162300 2.88226800 0.04918600 H 0.00000800 4.07502100 0.00003700 C 1.37486000 -1.97630700 0.22304600 C 2.53056400 -1.15758200 0.15279800 C 1.57288700 -3.33711700 0.52754400 C 3.81239100 -1.73020200 0.27279900 C 2.82768600 -3.89635600 0.68243600 H 0.70032200 -3.96397900 0.67353200 C 3.95110000 -3.08155900 0.52647400 H 4.69642400 -1.11081200 0.18435600 H 2.93860400 -4.94942900 0.92131700 H 4.94881800 -3.50033100 0.62429800 N -2.42292200 0.22360800 0.02127500 N 2.42292400 0.22360200 -0.02129500 C -3.62703900 0.98820100 0.12058500 C -4.24841700 1.45946400 -1.03365000 C -4.16658600 1.26081000 1.37412000 C -5.41767800 2.20582800 -0.93037100 H -3.80659400 1.23401500 -1.99917100 C -5.33643400 2.00794300 1.47291100 H -3.66181600 0.88346400 2.25779300 C -5.96213000 2.48028700 0.32211500 H -5.90406100 2.57364400 -1.82870800 H -5.75927500 2.22122700 2.44991400 H -6.87492600 3.06300700 0.40095300 C 3.62704100 0.98819600 -0.12058900 C 4.24844000 1.45940400 1.03365700 C 4.16656400 1.26086600 -1.37412200 C 5.41770200 2.20577100 0.93039100 H 3.80663600 1.23391100 1.99917600 C 5.33640900 2.00800300 -1.47289900 H 3.66177400 0.88356400 -2.25780200 C 5.96213000 2.48029100 -0.32209000 H 5.90410000 2.57354200 1.82873900 H 5.75923500 2.22133700 -2.44989700 H 6.87492400 3.06301300 -0.40092200 DABNA-1 PBE0 / 6-31G(d,p) (TDA-DFT) - S1 Opt B 0.00000000 0.00000000 -1.36535000 C 0.11038900 1.38402900 -2.00907300 C 0.00000000 2.54278100 -1.18056000 C 0.33812600 1.64229200 -3.38187700 C 0.01927600 3.83425700 -1.71266500 C 0.37564400 2.92508800 -3.91297500 H 0.51834900 0.80183600 -4.04130400 C 0.19513500 4.02858200 -3.08517300 H -0.09475800 4.69621600 -1.06737700 H 0.54578900 3.06346000 -4.97738700 H 0.20440200 5.03637400 -3.48738200 C 0.00000000 0.00000000 0.17462000 C 0.06850100 -1.19779500 0.89530100 C -0.06850100 1.19779500 0.89530100 C 0.07967600 -1.20135100 2.32299700 C -0.07967600 1.20135100 2.32299700 C 0.00000000 0.00000000 3.00943600 H 0.14465800 -2.13393800 2.86834700 H -0.14465800 2.13393800 2.86834700 H 0.00000000 0.00000000 4.09418900 C -0.11038900 -1.38402900 -2.00907300 C 0.00000000 -2.54278100 -1.18056000 C -0.33812600 -1.64229200 -3.38187700 C -0.01927600 -3.83425700 -1.71266500 C -0.37564400 -2.92508800 -3.91297500 H -0.51834900 -0.80183600 -4.04130400 C -0.19513500 -4.02858200 -3.08517300 H 0.09475800 -4.69621600 -1.06737700 H -0.54578900 -3.06346000 -4.97738700 H -0.20440200 -5.03637400 -3.48738200 N -0.12287900 2.39903800 0.22460200 N 0.12287900 -2.39903800 0.22460200 C -0.24097800 3.59738400 0.99881100 C 0.90646800 4.25646700 1.43238700 C -1.50480400 4.08953400 1.31011600 C 0.78473200 5.41154700 2.19848700 H 1.87887100 3.85550600 1.16452300 C -1.62008100 5.24583600 2.07680000 H -2.38116700 3.56041200 0.94962900 C -0.47733300 5.90557800 2.52122400 H 1.67643700 5.92556100 2.54385100 H -2.60404300 5.63057000 2.32661300 H -0.56977800 6.80683100 3.11957700 C 0.24097800 -3.59738400 0.99881100 C -0.90646800 -4.25646700 1.43238700 C 1.50480400 -4.08953400 1.31011600 C -0.78473200 -5.41154700 2.19848700 H -1.87887100 -3.85550600 1.16452300 C 1.62008100 -5.24583600 2.07680000 H 2.38116700 -3.56041200 0.94962900 C 0.47733300 -5.90557800 2.52122400 H -1.67643700 -5.92556100 2.54385100 H 2.60404300 -5.63057000 2.32661300 H 0.56977800 -6.80683100 3.11957700 DABNA-1 PBE0 / 6-31G(d,p) (TDA-DFT) - T1 Opt B 0.00000000 0.00000000 -1.34956700 C 0.10788600 1.38678300 -2.00394900 C 0.00000000 2.54779600 -1.17508800 C 0.33972500 1.64059300 -3.37242700 C 0.02531500 3.84118400 -1.71601800 C 0.38572700 2.92201900 -3.90744000 H 0.51476200 0.79903000 -4.03155900 C 0.20650400 4.02971300 -3.08360800 H -0.08646800 4.70456600 -1.07215500 H 0.56011100 3.05643600 -4.97162800 H 0.22236600 5.03579000 -3.48991900 C 0.00000000 0.00000000 0.16190400 C 0.06332800 -1.19984600 0.90188400 C -0.06332800 1.19984600 0.90188400 C 0.07073700 -1.20131400 2.31321700 C -0.07073700 1.20131400 2.31321700 C 0.00000000 0.00000000 3.01252800 H 0.12978100 -2.13580000 2.85761800 H -0.12978100 2.13580000 2.85761800 H 0.00000000 0.00000000 4.09614500 C -0.10788600 -1.38678300 -2.00394900 C 0.00000000 -2.54779600 -1.17508800 C -0.33972500 -1.64059300 -3.37242700 C -0.02531500 -3.84118400 -1.71601800 C -0.38572700 -2.92201900 -3.90744000 H -0.51476200 -0.79903000 -4.03155900 C -0.20650400 -4.02971300 -3.08360800 H 0.08646800 -4.70456600 -1.07215500 H -0.56011100 -3.05643600 -4.97162800 H -0.22236600 -5.03579000 -3.48991900 N -0.12358800 2.41005100 0.21868600 N 0.12358800 -2.41005100 0.21868600 C -0.25269200 3.60491700 0.99660000 C 0.88783500 4.26795200 1.44203300 C -1.52100500 4.08876700 1.30206300 C 0.75454800 5.42402800 2.20395000 H 1.86434700 3.87050100 1.18422700 C -1.64781600 5.24592400 2.06441500 H -2.39212800 3.55357500 0.93794900 C -0.51194300 5.91318900 2.51553200 H 1.64120700 5.94336500 2.55433000 H -2.63563300 5.62617700 2.30571900 H -0.61340900 6.81588200 3.11017100 C 0.25269200 -3.60491700 0.99660000 C -0.88783500 -4.26795200 1.44203300 C 1.52100500 -4.08876700 1.30206300 C -0.75454800 -5.42402800 2.20395000 H -1.86434700 -3.87050100 1.18422700 C 1.64781600 -5.24592400 2.06441500 H 2.39212800 -3.55357500 0.93794900 C 0.51194300 -5.91318900 2.51553200 H -1.64120700 -5.94336500 2.55433000 H 2.63563300 -5.62617700 2.30571900 H 0.61340900 -6.81588200 3.11017100 DABNA-1 SCS-CC2 / cc-pVDZ - Ground state Opt B 0.00000265 -1.33170789 0.00003757 C 1.38741755 -1.99796797 0.21515871 C 2.55379247 -1.17073852 0.14091408 C 1.59350140 -3.37542588 0.52399555 C 3.85419158 -1.74470057 0.25479408 C 2.86400147 -3.93611351 0.67507353 H 0.71711878 -4.01170437 0.67567256 C 3.99885488 -3.10978419 0.51216050 H 4.74561447 -1.12041958 0.15933368 H 2.97947641 -4.99793624 0.91733194 H 5.00708201 -3.52981916 0.60509990 C -0.00000106 0.19391859 -0.00001482 C -1.22996562 0.92632636 0.02001031 C 1.22996033 0.92633060 -0.02008969 C -1.23050962 2.34269414 0.03523844 C 1.23049744 2.34269784 -0.03541254 C -0.00000794 3.01649553 -0.00011219 H -2.16204202 2.91130250 0.06138827 H 2.16202721 2.91130885 -0.06159253 H -0.00001058 4.11303440 -0.00015611 C -1.38740908 -1.99798914 -0.21503647 C -2.55378824 -1.17076021 -0.14084846 C -1.59348764 -3.37547191 -0.52376853 C -3.85418470 -1.74473761 -0.25467819 C -2.86398559 -3.93617596 -0.67480471 H -0.71710238 -4.01175887 -0.67539263 C -3.99884218 -3.10984028 -0.51194830 H -4.74561024 -1.12045556 -0.15925113 H -2.97945577 -4.99801562 -0.91699062 H -5.00706719 -3.52988584 -0.60485912 N 2.44467242 0.22237192 -0.03700589 N -2.44467453 0.22236293 0.03697520 C 3.65683916 0.99491832 -0.12574680 C 4.27535106 1.46520713 1.04776989 C 4.20680302 1.27843455 -1.38829757 C 5.45634609 2.22268415 0.95409388 H 3.82597744 1.23219981 2.01896996 C 5.38866696 2.03671433 -1.47664265 H 3.70491121 0.90236839 -2.28597322 C 6.01429311 2.50930930 -0.30721544 H 5.94108885 2.58966645 1.86532176 H 5.82037823 2.25865444 -2.45861306 H 6.93426353 3.09942766 -0.37803047 C -3.65684498 0.99490985 0.12566213 C -4.27535688 1.46511664 -1.04788790 C -4.20681043 1.27851181 1.38819226 C -5.45635138 2.22260054 -0.95426533 H -3.82598326 1.23204053 -2.01907156 C -5.38867490 2.03679635 1.47648443 H -3.70491862 0.90250862 2.28589437 C -6.01429946 2.50931142 0.30702441 H -5.94109202 2.58952252 -1.86551808 H -5.82038775 2.25880261 2.45843949 H -6.93427094 3.09943454 0.37779763 DiKTa PBE0 / 6-31G(d,p) - Ground State Opt C -2.48614500 2.93738800 -0.86888900 C -1.27130300 2.28857100 -0.72324900 C -1.22145100 0.99618000 -0.17913900 C -2.43100000 0.34535300 0.12175300 C -3.64605400 1.02434600 -0.02015300 C 1.22140200 0.99623100 0.17908600 C 1.27118300 2.28861000 0.72323200 C 2.48599400 2.93747300 0.86892100 H 2.49917600 3.93416200 1.29971500 C 3.64600400 1.02449200 0.02018300 C 2.43098400 0.34545500 -0.12178600 H -2.49938000 3.93408600 -1.29966100 H -4.54662200 0.47449800 0.23458000 H 4.54660300 0.47468800 -0.23453900 C 0.00002200 -1.07233300 -0.00002900 C 1.19055200 -1.78772700 -0.23476600 C -1.19047500 -1.78777700 0.23472900 C -1.17084500 -3.18222900 0.24391000 C 1.17098800 -3.18218100 -0.24388700 H 2.11215900 -3.68318800 -0.44901800 H -2.11199300 -3.68327400 0.44905400 C 3.68284900 2.32203700 0.49207500 C -3.68296600 2.32189700 -0.49202000 C 0.00008900 -3.88685300 0.00002500 H -4.62770600 2.84378400 -0.60280100 H 4.62756500 2.84396200 0.60289300 H 0.00011400 -4.97168700 0.00004300 N -0.00000800 0.31799500 -0.00003800 C -2.45960300 -1.08427000 0.47085500 C 2.45965100 -1.08416300 -0.47095100 O -3.47630500 -1.65638900 0.84117800 O 3.47643200 -1.65627800 -0.84110100 H -0.36144500 2.77267100 -1.05538400 H 0.36129600 2.77266400 1.05535500 DiKTa PBE0 / 6-31G(d,p) (TDA-DFT) - S1 Opt C -2.41673900 2.95884600 -0.91474600 C -1.21338400 2.28009500 -0.77807300 C -1.19373400 0.98992000 -0.21367700 C -2.40780400 0.33844600 0.10073900 C -3.59666100 1.04543200 -0.02541900 C 1.19377400 0.98987900 0.21371600 C 1.21347800 2.28004400 0.77813100 C 2.41685700 2.95876300 0.91476600 H 2.42421400 3.94965300 1.35604700 C 3.59669500 1.04532800 0.02537200 C 2.40781600 0.33836900 -0.10073300 H -2.42405400 3.94974000 -1.35601800 H -4.50792700 0.52893700 0.25897000 H 4.50793600 0.52881300 -0.25906100 C -0.00001700 -1.11864600 0.00002600 C 1.19208500 -1.80150100 -0.26693800 C -1.19214400 -1.80146200 0.26698100 C -1.17273500 -3.21878800 0.28960100 C 1.17263000 -3.21882600 -0.28955600 H 2.10281100 -3.72513000 -0.51797500 H -2.10293600 -3.72506200 0.51800400 C 3.60803900 2.35339300 0.51269400 C -3.60795200 2.35350200 -0.51272800 C -0.00006200 -3.90345900 0.00003100 H -4.54844700 2.88670000 -0.60934600 H 4.54855000 2.88656800 0.60927500 H -0.00007900 -4.98974100 0.00003600 N 0.00000700 0.31129500 0.00002500 C -2.43673100 -1.08819800 0.48826100 C 2.43668300 -1.08827200 -0.48827400 O -3.48396600 -1.62905900 0.85036200 O 3.48386600 -1.62914200 -0.85051500 H -0.29237800 2.71945300 -1.14363800 H 0.29249600 2.71942400 1.14372800 DiKTa PBE0 / 6-31G(d,p) (TDA-DFT) - T1 Opt C -2.41708200 2.95551700 -0.88891600 C -1.21994700 2.27693700 -0.75863500 C -1.20190200 0.98627200 -0.20054800 C -2.42079200 0.33423700 0.11181000 C -3.61367200 1.05924100 0.01048500 C 1.20192200 0.98625500 0.20056500 C 1.21998600 2.27693000 0.75862900 C 2.41713000 2.95549700 0.88889300 H 2.42559200 3.94362900 1.33607400 C 3.61369100 1.05919000 -0.01048200 C 2.42080200 0.33419800 -0.11178500 H -2.42552900 3.94364100 -1.33611600 H -4.52649500 0.54439300 0.29116500 H 4.52650600 0.54432500 -0.29115700 C -0.00000800 -1.10196500 0.00001000 C 1.20792900 -1.80037400 -0.22756400 C -1.20795800 -1.80035300 0.22757500 C -1.18451200 -3.20431600 0.25012300 C 1.18445200 -3.20433700 -0.25013600 H 2.11856300 -3.71449100 -0.45317400 H -2.11863100 -3.71445400 0.45316000 C 3.61543900 2.35755200 0.46609100 C -3.61540100 2.35759600 -0.46610900 C -0.00003700 -3.88879900 -0.00001500 H -4.55041700 2.90261100 -0.55200300 H 4.55046300 2.90255800 0.55197000 H -0.00004800 -4.97514200 -0.00002200 N 0.00000400 0.29520000 0.00001300 C -2.45431600 -1.08499800 0.44509700 C 2.45430800 -1.08504400 -0.44504500 O -3.50434600 -1.65644800 0.78393900 O 3.50431200 -1.65649600 -0.78396700 H -0.29914400 2.72232500 -1.11572400 H 0.29919000 2.72233700 1.11571100 DiKTa SCS-CC2 / cc-pVDZ - Ground state Opt C 2.50267395 -2.95839928 -0.90387231 C 1.27635753 -2.30228034 -0.74716282 C 1.23148277 -1.00124886 -0.18142260 C 2.45134005 -0.34810655 0.13057078 C 3.67968163 -1.03437219 -0.02269747 C -1.23147007 -1.00126474 0.18141307 C -1.27632419 -2.30230363 0.74713689 C -2.50263373 -2.95842997 0.90387337 H -2.51448042 -3.95875277 1.35047780 C -3.67966787 -1.03442510 0.02268054 C -2.45133529 -0.34814465 -0.13059301 H 2.51454234 -3.95870250 -1.35052119 H 4.59247693 -0.49190941 0.24273255 H -4.59246264 -0.49201260 -0.24285055 C -0.00000900 1.08553092 -0.00000847 C -1.20140645 1.80433884 -0.25089405 C 1.20137576 1.80435525 0.25088664 C 1.18272226 3.21358866 0.26057746 C -1.18277942 3.21357119 -0.26055418 H -2.12549387 3.72586663 -0.47859796 H 2.12540973 3.72589521 0.47871279 C -3.71385060 -2.33953072 0.51771950 C 3.71387389 -2.33950902 -0.51765177 C -0.00003016 3.92365562 -0.00000265 H 4.66650671 -2.86528948 -0.63705585 H -4.66649242 -2.86525562 0.63729610 H -0.00002699 5.01824077 -0.00005133 N 0.00000159 -0.31781539 -0.00001164 C 2.47681835 1.08860756 0.51252669 C -2.47683687 1.08857211 -0.51253886 O 3.49900940 1.65975756 0.92185481 O -3.49904168 1.65971047 -0.92184952 H 0.35752273 -2.78407189 -1.08883193 H -0.35747828 -2.78410152 1.08876843 ICz PBE0 / 6-31G(d,p) - Ground State Opt C -3.49754600 -0.00001000 0.00000000 C -2.84156100 -0.00003500 1.24477300 C -1.44365700 -0.00011600 1.26035200 C -0.87561200 -0.00023600 0.00000000 C -1.44365700 -0.00011600 -1.26035200 C -2.84156100 -0.00003500 -1.24477300 H -4.58352600 0.00007300 0.00000000 H -3.42913100 0.00007000 2.15781000 H -3.42913100 0.00007000 -2.15781000 C 0.89402600 -0.00013900 -1.33394900 C 2.16749600 -0.00010700 -1.88389800 C 2.27304800 0.00010100 -3.27257400 C 1.13892600 0.00024800 -4.08907600 C -0.13867600 0.00020600 -3.53679900 C -0.28428000 0.00001000 -2.15295200 H 3.05201800 -0.00021800 -1.25629400 H 3.25906100 0.00015000 -3.72704100 H 1.25732400 0.00039200 -5.16799900 H -1.01566500 0.00029300 -4.17719200 C 0.89402600 -0.00013900 1.33394900 C 2.16749600 -0.00010700 1.88389800 C -0.28428000 0.00001000 2.15295200 C 2.27304800 0.00010100 3.27257400 H 3.05201800 -0.00021800 1.25629400 C -0.13867600 0.00020600 3.53679900 C 1.13892600 0.00024800 4.08907600 H 3.25906100 0.00015000 3.72704100 H -1.01566500 0.00029300 4.17719200 H 1.25732400 0.00039200 5.16799900 N 0.48448400 -0.00028500 0.00000000 ICz PBE0 / 6-31G(d,p) (TDA-DFT) - S1 Opt C -3.52564500 -0.00003200 0.00000000 C -2.89086200 -0.00005600 1.25223800 C -1.45824300 -0.00010600 1.26050000 C -0.91585600 -0.00014000 0.00000000 C -1.45824300 -0.00010600 -1.26050000 C -2.89086200 -0.00005600 -1.25223800 H -4.61330400 0.00005200 0.00000000 H -3.47641000 0.00000000 2.16366300 H -3.47641000 0.00000000 -2.16366300 C 0.90426100 -0.00009500 -1.30687200 C 2.19066400 -0.00009300 -1.84828200 C 2.31398500 0.00005100 -3.23073500 C 1.16173800 0.00018700 -4.04224100 C -0.13009500 0.00017500 -3.51307100 C -0.30814800 0.00003900 -2.13025900 H 3.06524900 -0.00018100 -1.20663200 H 3.29684200 0.00005600 -3.68798600 H 1.28471700 0.00028200 -5.12147500 H -0.98987500 0.00024200 -4.17475000 C 0.90426100 -0.00009500 1.30687200 C 2.19066400 -0.00009300 1.84828200 C -0.30814800 0.00003900 2.13025900 C 2.31398500 0.00005100 3.23073500 H 3.06524900 -0.00018100 1.20663200 C -0.13009500 0.00017500 3.51307100 C 1.16173800 0.00018700 4.04224100 H 3.29684200 0.00005600 3.68798600 H -0.98987500 0.00024200 4.17475000 H 1.28471700 0.00028200 5.12147500 N 0.50023900 -0.00014900 0.00000000 ICz PBE0 / 6-31G(d,p) (TDA-DFT) - T1 Opt C -3.51802400 0.00005700 0.00000000 C -2.87293800 0.00001500 1.24479900 C -1.40632600 -0.00008000 1.26490600 C -0.84921500 -0.00017400 0.00000000 C -1.40632600 -0.00008000 -1.26490600 C -2.87293800 0.00001500 -1.24479900 H -4.60439100 0.00012100 0.00000000 H -3.45370900 0.00005000 2.15993500 H -3.45370900 0.00005000 -2.15993500 C 0.91937300 -0.00008700 -1.33438900 C 2.17631500 -0.00005900 -1.89680900 C 2.26810900 0.00006200 -3.29630800 C 1.11765700 0.00014500 -4.10366300 C -0.15058200 0.00011000 -3.55098400 C -0.29319700 -0.00001400 -2.14645100 H 3.06974300 -0.00011900 -1.28159600 H 3.24836800 0.00009200 -3.76162500 H 1.23075300 0.00023700 -5.18341900 H -1.03160400 0.00016700 -4.18523200 C 0.91937300 -0.00008700 1.33438900 C 2.17631500 -0.00005900 1.89680900 C -0.29319700 -0.00001400 2.14645100 C 2.26810900 0.00006200 3.29630800 H 3.06974300 -0.00011900 1.28159600 C -0.15058200 0.00011000 3.55098400 C 1.11765700 0.00014500 4.10366300 H 3.24836800 0.00009200 3.76162500 H -1.03160400 0.00016700 4.18523200 H 1.23075300 0.00023700 5.18341900 N 0.51139900 -0.00019800 0.00000000 ICz SCS-CC2 / cc-pVDZ - Ground state Opt C -0.00000106 3.53200942 -0.00012647 C 1.25994828 2.87013569 -0.00002963 C 1.27403921 1.45669691 0.00002487 C 0.00000000 0.88342014 0.00003969 C -1.27404027 1.45669532 -0.00005451 C -1.25994986 2.87013410 -0.00011377 H -0.00000318 4.62806198 -0.00025136 H 2.18061138 3.46452186 0.00000476 H -2.18061191 3.46452239 -0.00014817 C -1.34822668 -0.90054273 -0.00002434 C -1.90315581 -2.19042762 -0.00001482 C -3.30573270 -2.29681236 -0.00000953 C -4.13147940 -1.14833156 -0.00002646 C -3.57440499 0.14241641 -0.00006668 C -2.17351247 0.28780681 -0.00005821 H -1.26949622 -3.08242784 -0.00002963 H -3.76471512 -3.29144809 0.00001005 H -5.21998907 -1.26836696 0.00000582 H -4.22005785 1.02764793 -0.00010266 C 1.34822880 -0.90054114 0.00004233 C 1.90315899 -2.19042550 -0.00004498 C 2.17351247 0.28780945 0.00006509 C 3.30573588 -2.29680865 -0.00012753 H 1.26949940 -3.08242572 -0.00005398 C 3.57440605 0.14242065 0.00002223 C 4.13148152 -1.14832627 -0.00007673 H 3.76472094 -3.29144333 -0.00024342 H 4.22005680 1.02765322 0.00007408 H 5.21999118 -1.26836219 -0.00010531 N 0.00000053 -0.48859412 0.00006773 DiICz-m-1 PBE0 / 6-31G(d,p) - Ground State Opt C -4.82398300 -2.99102200 0.00002000 C -2.60015300 -2.06162800 -0.00004100 C -3.29204200 -0.86524200 -0.00006100 C -4.64532700 -0.58896900 -0.00001900 C -3.33834400 1.35153500 -0.00001800 C -3.03991300 2.70621300 0.00000000 C -4.10455800 3.60394600 0.00004500 C -5.42972600 3.16077500 0.00006700 C -5.72871500 1.80127200 0.00004600 C -4.69148100 0.87381100 0.00000500 H -2.01400000 3.05805700 -0.00001900 H -6.76099900 1.46431600 0.00006400 C -1.17531300 -0.20268900 -0.00004100 C -0.00010500 0.53593800 -0.00003200 C -1.19785300 -1.64470500 -0.00003300 C 1.17545800 -0.20254300 -0.00001300 H 0.00026400 1.61869700 -0.00004400 C 0.00006900 -2.35112200 -0.00001800 C 1.19776400 -1.64450900 -0.00000800 H -0.00003800 -3.43679500 -0.00001200 N -2.49574300 0.23933800 -0.00006700 C -5.45111800 -1.73249800 0.00002000 C -3.42983300 -3.18646900 -0.00000200 H -6.53525500 -1.67515400 0.00005400 H -3.03288500 -4.19704400 0.00001700 H -6.23593900 3.88745200 0.00010100 H -3.89695900 4.66957800 0.00006200 H -5.45803600 -3.87274800 0.00005000 N 2.49576100 0.23934500 -0.00000300 C 3.33829300 1.35143200 -0.00001200 C 4.69141800 0.87376500 0.00001100 C 3.04002000 2.70627300 -0.00002900 C 5.72883000 1.80089600 0.00001300 C 4.10474700 3.60377200 -0.00002800 H 2.01405900 3.05779100 -0.00004000 C 5.42987400 3.16046000 -0.00000800 H 6.76113600 1.46411500 0.00002900 H 3.89755800 4.66948100 -0.00003900 H 6.23609000 3.88711100 -0.00000800 C 3.29198500 -0.86521700 0.00001500 C 2.60012100 -2.06156200 0.00001000 C 4.64523900 -0.58898100 0.00002600 C 3.42959200 -3.18642100 0.00002700 C 5.45106200 -1.73235400 0.00004100 C 4.82379500 -2.99089500 0.00004100 H 3.03307100 -4.19714000 0.00003100 H 6.53519800 -1.67549500 0.00004800 H 5.45780500 -3.87258900 0.00005300 DiICz-m-1 SCS-CC2 / cc-pVDZ - Ground state Opt C -4.87023571 -3.02168359 -0.00036407 C -2.62327027 -2.08158591 -0.00020056 C -3.32361942 -0.87295513 -0.00013970 C -4.69145794 -0.59367972 -0.00014711 C -3.37434159 1.36340560 0.00014605 C -3.07115266 2.73457265 0.00025771 C -4.14723671 3.64037487 0.00036196 C -5.48823484 3.19024665 0.00028840 C -5.79013469 1.81713223 0.00009102 C -4.73835628 0.88050332 0.00005292 H -2.03596131 3.08917062 0.00027041 H -6.83131950 1.47598330 -0.00003228 C -1.18680381 -0.20578804 0.00008837 C 0.00002540 0.54365025 0.00013494 C -1.20998124 -1.66157687 -0.00003440 C 1.18683397 -0.20582349 0.00016563 H 0.00005080 1.63633141 0.00009790 C -0.00001588 -2.37853690 0.00007461 C 1.20997013 -1.66161286 0.00012277 H -0.00003440 -3.47454025 0.00022278 N -2.52130310 0.24155089 0.00003810 C -5.50671318 -1.74956635 -0.00027941 C -3.46019425 -3.22030497 -0.00034767 H -6.60109194 -1.69405936 -0.00030481 H -3.06025320 -4.24057670 -0.00048367 H -6.30159297 3.92350269 0.00043128 H -3.93887423 4.71577417 0.00052653 H -5.50975436 -3.91181528 -0.00040270 N 2.52134491 0.24147734 0.00020850 C 3.37441409 1.36330876 0.00008996 C 4.73841502 0.88036891 0.00013547 C 3.07126167 2.73448480 -0.00019474 C 5.79021936 1.81696924 -0.00010213 C 4.14736901 3.64025686 -0.00042810 H 2.03607614 3.08910024 -0.00027729 C 5.48835549 3.19009160 -0.00040747 H 6.83139676 1.47579756 -0.00007250 H 3.93904198 4.71566304 -0.00062020 H 6.30173214 3.92332700 -0.00066835 C 3.32363001 -0.87305091 0.00021749 C 2.62324698 -2.08166159 0.00017569 C 4.69147699 -0.59381255 0.00021379 C 3.46013922 -3.22040393 0.00024395 C 5.50669995 -1.74972140 0.00017833 C 4.87018650 -3.02182117 0.00026247 H 3.06017753 -4.24066719 0.00031698 H 6.60108030 -1.69425198 0.00002064 H 5.50968027 -3.91197033 0.00037307 DiICz-m-2 PBE0 / 6-31G(d,p) - Ground State Opt C 4.95598400 -2.88252200 0.32887600 C 4.41616900 -0.53980500 0.19265000 C 3.11707800 -1.00783700 0.21177800 C 2.62215000 -2.29717400 0.20297300 C 0.92992600 -0.69351400 0.01152700 C -0.37956100 -0.21330200 -0.00084600 C -1.41040800 -1.20168400 -0.18144000 C -1.17121700 -2.57163000 -0.23070300 C 0.13454300 -3.01894400 -0.07609600 C 1.18324400 -2.10884600 0.04870600 H 0.34408600 -4.08383700 -0.06290900 C 2.85123300 1.16169000 -0.15704200 C 2.38929800 2.41189400 -0.54191700 C 4.25482000 0.89551100 -0.02791400 C 3.32476000 3.43014500 -0.71340700 H 1.34034200 2.58451000 -0.74412400 C 5.16073100 1.93702700 -0.20060300 C 4.69017100 3.20513700 -0.52757700 H 6.22614800 1.75222100 -0.10104100 N 2.16365300 -0.03986300 0.06979300 C 3.60943000 -3.28444000 0.27372900 C 5.38468300 -1.54453500 0.27657600 H 3.36717300 -4.34285100 0.27272200 H 6.44726600 -1.32192900 0.28096600 H 5.39267000 4.02057000 -0.66763400 H -1.98925900 -3.27267200 -0.34740900 H 2.97959100 4.41469300 -1.01397600 H 5.71474300 -3.65712500 0.38945600 N -2.63129800 -0.53185200 -0.22518000 C -2.38032600 0.78443700 0.00678000 C -1.03845600 1.08321700 0.18254100 C -3.51903700 1.54814400 0.19247200 C -0.82151100 2.40017400 0.60925700 C -3.26386700 2.86910800 0.56898500 C -1.92747000 3.25565000 0.76324400 H 0.16307000 2.76900000 0.87108900 H -4.06164000 3.58227900 0.75207200 H -1.73392700 4.27299000 1.09001000 C -4.01790600 -0.69698000 -0.21476900 C -4.79047900 -1.83418200 -0.40022900 C -4.60783300 0.58754700 0.02055200 C -6.17479400 -1.69143300 -0.34657700 H -4.33651800 -2.80147500 -0.58470400 C -5.99457800 0.69298400 0.06283000 C -6.77051600 -0.44783800 -0.11971400 H -6.80142200 -2.56678600 -0.48702700 H -6.46362800 1.65637700 0.23890500 H -7.85273100 -0.37193500 -0.08653600 DiICz-m-2 SCS-CC2 / cc-pVDZ - Ground state Opt C 5.00101552 -2.90794752 0.35105090 C 4.45693188 -0.53989044 0.22045048 C 3.14287999 -1.00915054 0.27797734 C 2.64277310 -2.31292951 0.24146570 C 0.94119783 -0.69852773 0.02256359 C -0.38343866 -0.20986958 0.00492347 C -1.41924174 -1.20214942 -0.20778356 C -1.18000917 -2.59085393 -0.25388760 C 0.13472588 -3.04597070 -0.07747578 C 1.19467426 -2.12386982 0.07412186 H 0.34369480 -4.12123189 -0.05991821 C 2.87960531 1.17096447 -0.14897557 C 2.40556251 2.42913101 -0.55441847 C 4.29498459 0.90368763 -0.02236515 C 3.35072600 3.45110246 -0.76221474 H 1.34466902 2.60022830 -0.74542236 C 5.21289068 1.95115695 -0.22953857 C 4.73448005 3.22460877 -0.58358672 H 6.28852864 1.76577558 -0.13370457 N 2.18209996 -0.03227558 0.12652046 C 3.63898102 -3.31422176 0.30543211 C 5.43708509 -1.55491379 0.29724733 H 3.39479905 -4.38244436 0.28997273 H 6.51011473 -1.33344835 0.27929393 H 5.44203872 4.04358147 -0.75078504 H -2.00408473 -3.29552117 -0.39567483 H 3.00142456 4.43869590 -1.08290991 H 5.76667256 -3.69049166 0.40423903 N -2.65072187 -0.52308377 -0.28236422 C -2.39920127 0.80271691 -0.03028958 C -1.04557540 1.09677541 0.18267992 C -3.55170011 1.56475278 0.18903746 C -0.82650872 2.41837125 0.64579680 C -3.29874968 2.89110116 0.60279586 C -1.94744795 3.27788158 0.81351689 H 0.16423122 2.78270344 0.93058148 H -4.10500255 3.60360076 0.81023387 H -1.75523807 4.29685682 1.16866626 C -4.05122597 -0.69446470 -0.24404491 C -4.82930015 -1.84686829 -0.44051995 C -4.64789713 0.59646425 0.00900554 C -6.22722610 -1.70891390 -0.36677222 H -4.36931653 -2.81844512 -0.64308900 C -6.05119317 0.69954745 0.06889888 C -6.83182963 -0.45435317 -0.11880082 H -6.85810222 -2.59267324 -0.51111008 H -6.52557888 1.66840009 0.26044834 H -7.92361702 -0.38327938 -0.07215226 DiICz-p-1 PBE0 / 6-31G(d,p) - Ground State Opt C 0.69801200 0.41548700 0.00024700 C -0.69799700 0.41550100 0.00035700 C -1.36947200 -0.85471000 0.00037500 C -0.69611000 -2.07069600 0.00020200 C 0.69613200 -2.07070600 0.00017300 C 1.36950700 -0.85472100 0.00023600 H 1.24203200 -3.00717000 -0.00008100 H -1.24203400 -3.00714900 0.00013400 N -2.74402400 -0.60635400 0.00011100 C -2.90656400 0.74148100 -0.00012900 C -1.72175100 1.45778100 -0.00007300 C -4.22723500 1.15308900 -0.00038600 C -1.91216400 2.84415200 -0.00012300 C -4.38266800 2.54152700 -0.00049600 C -3.22648300 3.34355200 -0.00035200 H -1.08284000 3.54305000 -0.00016500 H -5.36045100 3.01346500 -0.00067300 H -3.35718100 4.42155900 -0.00039900 C -4.01765400 -1.17508600 -0.00001400 C -4.40905900 -2.50591200 0.00024100 C -4.97358500 -0.10505400 -0.00022700 C -5.77465500 -2.77906700 0.00019900 H -3.67972100 -3.30847500 0.00050100 C -6.32956900 -0.41732900 -0.00024300 C -6.72279400 -1.75247500 -0.00005000 H -6.10613800 -3.81293500 0.00038600 H -7.07164000 0.37546000 -0.00043300 H -7.77934800 -2.00094500 -0.00008800 N 2.74402800 -0.60632800 0.00013400 C 4.01764600 -1.17508300 -0.00005400 C 4.40902700 -2.50590700 -0.00010000 C 4.97358500 -0.10506700 -0.00014500 C 5.77463500 -2.77906200 -0.00035900 H 3.67970300 -3.30847600 0.00007700 C 6.32956700 -0.41733900 -0.00034800 C 6.72277900 -1.75249500 -0.00050700 H 6.10609300 -3.81293900 -0.00044200 H 7.07163500 0.37544900 -0.00040900 H 7.77933000 -2.00097600 -0.00070400 C 2.90656700 0.74151100 0.00020300 C 4.22727000 1.15309000 0.00004400 C 1.72173500 1.45776800 0.00038700 C 4.38267300 2.54151700 0.00002100 C 1.91217300 2.84416300 0.00052200 C 3.22646100 3.34354600 0.00031200 H 5.36041600 3.01354000 -0.00006400 H 1.08283000 3.54303700 0.00084900 H 3.35722300 4.42154500 0.00031900 DiICz-p-1 SCS-CC2 / cc-pVDZ - Ground state Opt C 0.70671357 0.42017097 -0.00013441 C -0.70671569 0.42017203 0.00009684 C -1.38301109 -0.86081686 -0.00008149 C -0.70264367 -2.09448461 -0.00003810 C 0.70263891 -2.09448567 -0.00007620 C 1.38300792 -0.86081845 -0.00004816 H 1.25432312 -3.03906494 0.00004286 H -1.25432947 -3.03906282 -0.00008837 N -2.77107106 -0.61223479 -0.00004022 C -2.93537266 0.74777455 0.00000635 C -1.73750323 1.47113286 -0.00004604 C -4.27017359 1.16263999 -0.00004181 C -1.92906274 2.87359862 0.00004181 C -4.43004862 2.56617363 -0.00005345 C -3.25959638 3.37595823 -0.00003545 H -1.09342890 3.57987615 0.00010636 H -5.41649428 3.04346029 -0.00015029 H -3.39163246 4.46397364 -0.00004816 C -4.05920226 -1.18520781 -0.00003545 C -4.45459080 -2.53267724 0.00002646 C -5.02215880 -0.10557192 -0.00004445 C -5.83424161 -2.80726890 0.00003969 H -3.71902648 -3.34258566 0.00005768 C -6.39517056 -0.41842310 0.00004286 C -6.79263241 -1.76701174 0.00006191 H -6.16973258 -3.85005977 0.00000582 H -7.14272761 0.38261050 0.00014341 H -7.85867956 -2.01751102 0.00007303 N 2.77106789 -0.61223691 -0.00009896 C 4.05919802 -1.18521204 -0.00006826 C 4.45458498 -2.53268147 -0.00007567 C 5.02215615 -0.10557721 -0.00006033 C 5.83423579 -2.80727472 -0.00003493 H 3.71902172 -3.34259043 -0.00010848 C 6.39516685 -0.41842998 -0.00002011 C 6.79262765 -1.76701862 -0.00000318 H 6.16972464 -3.85006665 -0.00002117 H 7.14272497 0.38260309 -0.00000582 H 7.85867480 -2.01751895 0.00005821 C 2.93537054 0.74777243 -0.00008573 C 4.27017200 1.16263575 -0.00005715 C 1.73750111 1.47113074 0.00002540 C 4.43004756 2.56616940 -0.00006932 C 1.92906169 2.87359651 -0.00005027 C 3.25959533 3.37595505 -0.00001058 H 5.41649110 3.04346082 -0.00010742 H 1.09342625 3.57987245 -0.00006721 H 3.39163669 4.46396941 0.00004551 DiICz-p-2 PBE0 / 6-31G(d,p) - Ground State Opt C 0.49048000 1.35757000 -0.00005800 C -0.87713500 1.09359200 -0.00006400 C -1.34802200 -0.26898200 -0.00005600 C -0.49087600 -1.35751000 -0.00004100 C 0.87694900 -1.09353600 -0.00001600 C 1.34766000 0.26880600 -0.00002900 H -0.86345500 -2.37579400 -0.00004700 N -2.74498200 -0.23059000 -0.00008100 C -3.11069800 1.07794900 -0.00009100 C -2.04994000 1.96509200 -0.00007800 C -4.47762900 1.28663800 -0.00003300 C -2.44055200 3.30766100 -0.00003500 C -4.83792800 2.63739400 0.00001000 C -3.81564300 3.60433600 -0.00000200 H -1.71941800 4.11938400 -0.00002100 H -5.87528000 2.95796500 0.00005500 H -4.10799600 4.65018900 0.00002800 C -3.91851600 -0.98399300 0.00000000 C -4.10544100 -2.35882700 0.00005100 C -5.02514400 -0.06984100 0.00001200 C -5.41420400 -2.83434800 0.00011800 H -3.26328500 -3.04223300 0.00003800 C -6.31855900 -0.58316300 0.00007400 C -6.50624400 -1.96217000 0.00012900 H -5.58624000 -3.90633200 0.00016100 H -7.17161400 0.08881300 0.00008500 H -7.51333600 -2.36686100 0.00018100 H 0.86366300 2.37562300 -0.00006600 N 2.74480400 0.23061500 -0.00001400 C 3.11051200 -1.07786800 -0.00003500 C 2.04984900 -1.96507300 -0.00001300 C 4.47761400 -1.28642500 0.00003700 C 2.44054000 -3.30781200 -0.00021300 C 4.83787000 -2.63708800 0.00011500 C 3.81567000 -3.60422200 -0.00004000 H 1.71951300 -4.11960400 -0.00037100 H 5.87519600 -2.95779800 0.00020800 H 4.10840500 -4.64996000 -0.00007700 C 3.91871400 0.98382500 0.00001100 C 5.02507200 0.06959600 0.00009600 C 4.10571200 2.35871200 0.00001300 C 6.31895300 0.58312800 0.00001400 C 5.41437600 2.83434800 0.00008900 H 3.26315000 3.04203500 -0.00001000 C 6.50651200 1.96216300 0.00008800 H 7.17213200 -0.08866900 -0.00002400 H 5.58656600 3.90630300 0.00010900 H 7.51353100 2.36705100 0.00009700 DiICz-p-2 PBE0 / 6-31G(d,p) (TDA-DFT) - S1 Opt C 0.48789100 1.36996200 -0.00000500 C -0.88127500 1.12539700 -0.00000900 C -1.34090100 -0.26773900 -0.00000700 C -0.48789100 -1.36996000 -0.00000800 C 0.88127400 -1.12539500 -0.00001000 C 1.34090100 0.26774300 -0.00001000 H -0.87631200 -2.38206400 -0.00001500 N -2.71362600 -0.23381900 -0.00002400 C -3.10413900 1.09633900 -0.00002900 C -2.04524100 1.98219700 -0.00000800 C -4.46484400 1.27753900 -0.00001500 C -2.45417900 3.33426400 0.00002200 C -4.85354100 2.63870900 0.00000400 C -3.83660400 3.60501200 0.00002000 H -1.74473000 4.15460200 0.00003900 H -5.89368800 2.94515100 0.00000700 H -4.13868800 4.64899000 0.00003500 C -3.87337200 -0.99639500 0.00000400 C -4.03916200 -2.37558000 0.00002700 C -4.99021700 -0.08174200 -0.00000300 C -5.33941000 -2.87196800 0.00004600 H -3.18599800 -3.04508900 0.00002900 C -6.27402400 -0.61861200 0.00001200 C -6.43786700 -2.00334300 0.00003900 H -5.50139600 -3.94467900 0.00006600 H -7.13982600 0.03604100 0.00001100 H -7.44100700 -2.41877800 0.00005500 H 0.87630800 2.38206800 -0.00000100 N 2.71362500 0.23381900 -0.00000700 C 3.10413900 -1.09633900 -0.00001100 C 2.04524000 -1.98219500 -0.00002500 C 4.46484400 -1.27753900 -0.00000300 C 2.45417800 -3.33426200 -0.00004500 C 4.85354100 -2.63871000 -0.00000900 C 3.83660300 -3.60501200 -0.00003200 H 1.74472800 -4.15459900 -0.00005800 H 5.89368800 -2.94515100 -0.00000500 H 4.13868700 -4.64899000 -0.00004100 C 3.87337200 0.99639400 0.00000200 C 4.99021800 0.08174200 0.00000700 C 4.03916300 2.37557800 0.00000400 C 6.27402500 0.61861000 0.00001700 C 5.33941100 2.87196500 0.00001300 H 3.18599900 3.04508800 0.00000100 C 6.43786900 2.00334100 0.00001900 H 7.13982600 -0.03604300 0.00002000 H 5.50139700 3.94467700 0.00001600 H 7.44100800 2.41877600 0.00002700 DiICz-p-2 PBE0 / 6-31G(d,p) (TDA-DFT) - T1 Opt C 0.50388900 1.38356000 0.00001600 C -0.87281000 1.13233600 0.00001300 C -1.34609900 -0.29141400 -0.00000900 C -0.50389100 -1.38356100 0.00000000 C 0.87280900 -1.13234000 0.00001900 C 1.34609600 0.29141100 0.00000900 H -0.88857300 -2.39664300 -0.00001100 N -2.71564600 -0.23870300 -0.00003200 C -3.09683300 1.08994200 -0.00003600 C -2.03236100 1.97899400 -0.00002700 C -4.45216200 1.28164100 -0.00003200 C -2.43557300 3.32786400 -0.00002000 C -4.83421400 2.64911500 -0.00002900 C -3.82046600 3.61045700 -0.00002300 H -1.72119900 4.14424000 0.00000000 H -5.87433500 2.95671500 -0.00002800 H -4.11647100 4.65579600 -0.00001400 C -3.88790300 -0.99468700 -0.00000400 C -4.06897300 -2.36973500 0.00001700 C -4.99272800 -0.07600000 0.00000900 C -5.37591800 -2.85108300 0.00005300 H -3.22431000 -3.04999800 0.00001100 C -6.28397500 -0.59466600 0.00004400 C -6.46643300 -1.97584400 0.00006600 H -5.54699500 -3.92275500 0.00007300 H -7.14024400 0.07283500 0.00004900 H -7.47364300 -2.38081900 0.00009200 H 0.88857300 2.39664000 0.00001400 N 2.71564500 0.23870200 -0.00000400 C 3.09683100 -1.08994200 -0.00002700 C 2.03236100 -1.97899500 -0.00001600 C 4.45216300 -1.28163800 -0.00004700 C 2.43557700 -3.32786600 -0.00000600 C 4.83421600 -2.64911100 -0.00007900 C 3.82047000 -3.61045500 -0.00005100 H 1.72120500 -4.14424500 0.00000400 H 5.87433800 -2.95671000 -0.00009200 H 4.11647800 -4.65579300 -0.00005600 C 3.88790200 0.99468800 0.00001800 C 4.99272600 0.07599900 -0.00000300 C 4.06897300 2.36973500 0.00005500 C 6.28397500 0.59466600 0.00000200 C 5.37591900 2.85108400 0.00006200 H 3.22431100 3.05000000 0.00006800 C 6.46643300 1.97584500 0.00003600 H 7.14024400 -0.07283500 -0.00002700 H 5.54699400 3.92275600 0.00008000 H 7.47364300 2.38081700 0.00003800 DiICz-p-2 SCS-CC2 / cc-pVDZ - Ground state Opt C 0.49663549 1.37452362 -0.00001482 C -0.88567444 1.10550049 -0.00001164 C -1.36074860 -0.27074137 -0.00002752 C -0.49658522 -1.37451621 -0.00003334 C 0.88572788 -1.10549361 -0.00005345 C 1.36080046 0.27074666 -0.00001217 H -0.87318532 -2.40203978 0.00000900 N -2.77129861 -0.23241571 -0.00003175 C -3.14055161 1.08796302 -0.00002170 C -2.06804744 1.98390720 -0.00000847 C -4.52190373 1.29745795 0.00001058 C -2.46180876 3.34156065 0.00000794 C -4.88861880 2.66295486 0.00002805 C -3.85349466 3.63961497 0.00002805 H -1.73520924 4.16200023 0.00001429 H -5.93530230 2.98754424 0.00004445 H -4.14852473 4.69519976 0.00005239 C -3.95781560 -0.99208616 -0.00000318 C -4.14476969 -2.38410702 -0.00002646 C -5.07324663 -0.06999851 0.00002752 C -5.46672590 -2.86421367 -0.00000053 H -3.29456018 -3.07285450 -0.00006721 C -6.38315400 -0.58766933 0.00004868 C -6.57166440 -1.98071626 0.00003704 H -5.64069503 -3.94574031 -0.00000688 H -7.24353165 0.09075707 0.00007408 H -7.58749421 -2.38974699 0.00006297 H 0.87327740 2.40203184 -0.00003651 N 2.77135205 0.23242470 -0.00000159 C 3.14060347 -1.08795509 -0.00002540 C 2.06810036 -1.98390032 -0.00005662 C 4.52195453 -1.29745424 0.00003598 C 2.46185745 -3.34155483 0.00000265 C 4.88866802 -2.66295009 0.00001588 C 3.85354175 -3.63961074 -0.00002434 H 1.73525158 -4.16198859 0.00016034 H 5.93534675 -2.98755430 0.00001905 H 4.14858347 -4.69519235 -0.00011589 C 3.95787169 0.99209198 0.00005980 C 5.07330008 0.07000221 0.00005080 C 4.14482684 2.38411443 0.00006985 C 6.38320850 0.58767091 0.00002011 C 5.46678199 2.86421843 -0.00000582 H 3.29460358 3.07284391 0.00016722 C 6.57171996 1.98071679 -0.00002064 H 7.24358615 -0.09075549 0.00002858 H 5.64077124 3.94574189 -0.00008520 H 7.58754607 2.38975652 -0.00007991 ICzMes3 PBE0 / 6-31G(d,p) - Ground State Opt C -0.00062600 -2.78924000 0.00017900 C 1.25856600 -0.71917000 0.00020200 C 0.00001900 -0.14895900 0.00031000 C -1.25879500 -0.71855500 0.00028100 C -1.33431600 1.61883500 0.00022100 C -1.89094200 2.88873400 0.00018000 C -3.27949500 2.98852800 0.00015300 C -4.10874100 1.85652900 0.00020100 C -3.53575000 0.58218600 0.00026600 C -2.15235500 0.44038500 0.00026500 H -1.26925300 3.77757700 0.00017800 H -3.74302300 3.97089500 0.00015300 H -4.17856500 -0.29371300 0.00021200 C 1.33522100 1.61818700 0.00014200 C 1.89245700 2.88781600 0.00004900 C 2.15268800 0.43934400 0.00008300 C 3.28106000 2.98693600 -0.00009500 H 1.27119800 3.77696000 0.00006500 C 3.53615000 0.58046900 -0.00007200 C 4.10975700 1.85453900 -0.00015900 H 3.74506400 3.96907800 -0.00022000 H 4.17853900 -0.29574200 -0.00003600 N 0.00035000 1.21118100 0.00029500 C -1.24297100 -2.11571400 0.00021400 C 1.24206300 -2.11630200 0.00016500 H -2.15327800 -2.70837200 0.00019800 H 2.15209000 -2.70940600 0.00006000 C -0.00120800 -4.28116400 0.00010400 C 0.00287100 -6.37615400 -1.19602600 C 0.00585400 -6.37629000 1.19597700 C 0.00283500 -7.09207000 -0.00005400 H 0.00694100 -6.91682000 -2.14041500 H 0.01223900 -6.91706200 2.14029000 C 0.00268500 -4.98205800 1.21670100 C -0.00037700 -4.98193800 -1.21658600 C 5.59077900 2.01167500 -0.00028800 C 6.28732600 2.08593900 1.21658400 C 6.28790500 2.07817300 -1.21710000 C 7.67410900 2.22821500 1.19574900 C 7.67483300 2.22063400 -1.19633600 C 8.38621100 2.30067600 -0.00041500 H 8.21214600 2.28211100 2.14009300 H 8.21342100 2.26868500 -2.14066200 C -5.58968800 2.01437000 0.00014800 C -6.28608600 2.08863100 -1.21679700 C -6.28690200 2.08151900 1.21688700 C -7.67281700 2.23155900 -1.19612600 C -7.67375200 2.22461300 1.19596100 C -8.38498900 2.30467000 -0.00005800 H -8.21074100 2.28547000 -2.14053200 H -8.21240400 2.27316900 2.14022600 C -5.54980400 2.01057800 -2.52488100 H -4.80951900 2.81254900 -2.61432500 H -4.99783600 1.06929100 -2.61681600 H -6.23983800 2.08632800 -3.36878400 C -5.55175400 1.99587200 2.52513400 H -5.00387700 1.05191000 2.61428700 H -4.80811100 2.79434500 2.61771900 H -6.24201000 2.07156700 3.36886100 C -9.87572200 2.49210900 -0.00045000 H -10.13886200 3.55652100 -0.01466900 H -10.33608200 2.03167000 -0.87924200 H -10.33355300 2.05545600 0.89159400 C 0.00152400 -4.24188200 -2.52483200 H -0.87487500 -3.59170700 -2.61626800 H 0.87824200 -3.59186500 -2.61433300 H 0.00232000 -4.93621300 -3.36864600 C 0.00792900 -4.24216200 2.52502800 H 0.88627200 -3.59418600 2.61353000 H -0.86683700 -3.58997400 2.61761500 H 0.00825700 -4.93659400 3.36876000 C -0.02744800 -8.59427900 -0.00014300 H -1.05853200 -8.96753300 -0.00096500 H 0.46741700 -9.00387100 -0.88530300 H 0.46609800 -9.00395100 0.88570300 C 5.55260700 1.99249800 -2.52526200 H 5.00448600 1.04865700 -2.61420300 H 4.80916000 2.79114400 -2.61791400 H 6.24280300 2.06786300 -3.36906700 C 5.55111600 2.00860500 2.52475000 H 4.81153800 2.81123000 2.61422000 H 4.99834200 1.06780700 2.61680900 H 6.24130500 2.08382600 3.36857400 C 9.87703400 2.48739700 -0.00014700 H 10.14069400 3.55164700 0.01635300 H 10.33748500 2.02480900 0.87747600 H 10.33433300 2.05247500 -0.89330000 ICzMes3 PBE0 / 6-31G(d,p) (TDA-DFT) - S1 Opt C -0.00067000 -2.82188700 -0.00017000 C 1.25951700 -0.74023800 -0.00224200 C 0.00001000 -0.19293700 -0.00000800 C -1.25979000 -0.73958000 0.00210700 C -1.30921800 1.61880500 -0.00146300 C -1.85930000 2.89913100 -0.00008000 C -3.24053600 3.01736000 0.01245300 C -4.07226800 1.86881600 0.00403800 C -3.51200800 0.58089400 -0.01125800 C -2.13184100 0.40971800 -0.00384800 H -1.22520200 3.77936800 -0.01650300 H -3.70105100 3.99860500 -0.00910200 H -4.16911800 -0.28268400 0.00211000 C 1.31009100 1.61813500 0.00167800 C 1.86081600 2.89821500 0.00044000 C 2.13213700 0.40863600 0.00388500 C 3.24208200 3.01576300 -0.01211200 H 1.22715100 3.77875700 0.01702200 C 3.51235800 0.57912700 0.01133100 C 4.07328900 1.86679700 -0.00381000 H 3.70305200 3.99678300 0.00960900 H 4.16901500 -0.28478300 -0.00219300 N 0.00036300 1.21450900 0.00007800 C -1.25074400 -2.16937600 0.00098100 C 1.24976100 -2.17001700 -0.00128900 H -2.15889100 -2.76117700 0.00217800 H 2.15760800 -2.76229400 -0.00258400 C -0.00129400 -4.31462600 -0.00024800 C 0.00504800 -6.41073200 -1.19609800 C 0.00358400 -6.41085900 1.19538600 C 0.00277700 -7.12694100 -0.00039300 H 0.01091300 -6.95122500 -2.14089900 H 0.00819200 -6.95145400 2.14013600 C 0.00033500 -5.01633200 1.21538200 C 0.00186600 -5.01620400 -1.21595200 C 5.54214200 2.02861200 -0.00915900 C 6.31410900 1.53644500 1.06454300 C 6.17843900 2.67063900 -1.09346700 C 7.69610200 1.70807900 1.03783800 C 7.56424600 2.80131500 -1.08414800 C 8.34311500 2.33548100 -0.02532200 H 8.28510100 1.34392200 1.87703300 H 8.05190300 3.27306600 -1.93471100 C -5.54110200 2.03137100 0.00940900 C -6.31304200 1.54156600 -1.06532000 C -6.17722200 2.67173000 1.09474100 C -7.69496900 1.71382200 -1.03859200 C -7.56296900 2.80317700 1.08539100 C -8.34185800 2.33964700 0.02557200 H -8.28399100 1.35144300 -1.87854000 H -8.05054200 3.27370500 1.93668100 C -5.68136100 0.87429400 -2.25675300 H -4.74450700 1.35895300 -2.54301200 H -5.44643000 -0.17694600 -2.05783800 H -6.36043300 0.89985800 -3.11293100 C -5.40018600 3.16391200 2.28526500 H -4.62586100 2.45137000 2.58223700 H -4.89492600 4.11372800 2.07978900 H -6.06655800 3.32459000 3.13653600 C -9.83028100 2.53298100 0.01961500 H -10.09758300 3.49970100 -0.42385400 H -10.33214600 1.75654800 -0.56416400 H -10.23911300 2.51672000 1.03379600 C 0.00659100 -4.27319400 -2.52223600 H -0.86661700 -3.61776700 -2.60406900 H 0.88536100 -3.62504400 -2.60260000 H 0.00454600 -4.96380900 -3.36943700 C 0.00298300 -4.27345300 2.52174500 H 0.87824300 -3.62039500 2.60065100 H -0.87374300 -3.62294000 2.60518200 H 0.00597900 -4.96416200 3.36886700 C -0.02802900 -8.62955200 -0.00050100 H -1.05868300 -9.00452900 -0.00147300 H 0.46744900 -9.03937600 -0.88547300 H 0.46578000 -9.03946500 0.88536200 C 5.40167000 3.16549100 -2.28307300 H 4.62514600 2.45528200 -2.57980800 H 4.89931300 4.11666800 -2.07670600 H 6.06779700 3.32480700 -3.13479800 C 5.68261900 0.86727600 2.25502300 H 4.74470000 1.35000900 2.54096000 H 5.44984500 -0.18428300 2.05518600 H 6.36103500 0.89341400 3.11171000 C 9.83162800 2.52802600 -0.01930700 H 10.09952100 3.49362400 0.42624700 H 10.33323400 1.75004800 0.56263400 H 10.24020000 2.51381100 -1.03362100 ICzMes3 PBE0 / 6-31G(d,p) (TDA-DFT) - T1 Opt C -0.05427700 -2.79279200 0.00071400 C 1.26362500 -0.68449300 0.00141700 C 0.01842900 -0.11772900 0.00187000 C -1.27388300 -0.67250600 0.00145600 C -1.31923600 1.65148800 0.00134900 C -1.87854000 2.89823400 0.00103000 C -3.29313600 2.99125100 0.00039900 C -4.11854600 1.84968600 0.00014000 C -3.55004800 0.58247600 0.00050300 C -2.13710700 0.43742000 0.00110900 H -1.26893500 3.79524500 0.00119600 H -3.75979900 3.97118800 0.00014300 H -4.18754800 -0.29648600 0.00027100 C 1.35488500 1.64423000 0.00124300 C 1.92249100 2.90659500 0.00097100 C 2.16041300 0.44077500 0.00106100 C 3.31216400 2.99487300 0.00050900 H 1.30847700 3.80124400 0.00112200 C 3.55494700 0.57885500 0.00062400 C 4.12979700 1.84563300 0.00035400 H 3.78782200 3.97088600 0.00025100 H 4.19409900 -0.29958000 0.00054800 N 0.02255700 1.23899600 0.00184300 C -1.27171900 -2.13254100 0.00099400 C 1.22465700 -2.12998300 0.00087500 H -2.19260100 -2.70501700 0.00076000 H 2.12204600 -2.73870800 0.00066400 C -0.04296200 -4.28404400 0.00029600 C -0.00295900 -6.37634800 -1.19658700 C -0.00979100 -6.37723700 1.19576700 C 0.00107900 -7.09245100 -0.00061300 H 0.01421100 -6.91649400 -2.14108000 H 0.00208400 -6.91809900 2.13992200 C -0.03191200 -4.98328500 1.21731000 C -0.02493900 -4.98245400 -1.21719300 C 5.61174000 1.99606600 -0.00005100 C 6.30926000 2.06691400 1.21640200 C 6.30897400 2.06330600 -1.21668900 C 7.69654800 2.20495700 1.19552500 C 7.69641800 2.20143700 -1.19640900 C 8.40856400 2.27701900 -0.00068200 H 8.23500700 2.25609300 2.13986500 H 8.23472200 2.24987500 -2.14096200 C -5.59926800 2.01090300 -0.00053000 C -6.29426600 2.08572700 -1.21804100 C -6.29560700 2.08349900 1.21618700 C -7.68046400 2.23339000 -1.19776700 C -7.68191600 2.23121800 1.19453500 C -8.39255800 2.31103400 -0.00189300 H -8.21801600 2.28771400 -2.14231400 H -8.22056400 2.28389100 2.13853500 C -5.55760500 2.00264100 -2.52553400 H -4.80603900 2.79465000 -2.61059500 H -5.01903200 1.05385700 -2.62026400 H -6.24522100 2.09145400 -3.37002600 C -5.56057700 1.99824100 2.52446200 H -5.02255900 1.04908400 2.61859400 H -4.80875700 2.78979400 2.61150600 H -6.24918300 2.08621600 3.36823500 C -9.88260200 2.50351100 -0.00294800 H -10.14185800 3.56885300 -0.01707000 H -10.34408900 2.04485700 -0.88203600 H -10.34231200 2.06833900 0.88882200 C -0.02740300 -4.24014400 -2.52397800 H -0.93246800 -3.63371800 -2.63438500 H 0.81894100 -3.54803600 -2.59024500 H 0.02771900 -4.93095100 -3.36873300 C -0.04122600 -4.24205400 2.52468700 H 0.80423300 -3.54931000 2.59541900 H -0.94729500 -3.63650700 2.63150400 H 0.01058000 -4.93355000 3.36909100 C -0.00797100 -8.59487300 -0.00137900 H -1.03368400 -8.98239100 -0.01331600 H 0.50190600 -8.99707800 -0.88137500 H 0.48185200 -8.99785100 0.88953200 C 5.57214900 1.98247800 -2.52423300 H 5.02780700 1.03685900 -2.61667800 H 4.82454700 2.77808200 -2.60921400 H 6.26037800 2.06622300 -3.36895800 C 5.57253400 1.98966700 2.52421300 H 4.82534600 2.78584700 2.60738900 H 5.02770600 1.04454600 2.61892500 H 6.26089600 2.07507300 3.36866300 C 9.90003100 2.45938700 -0.00067600 H 10.16731500 3.52279900 0.01452900 H 10.35919700 1.99632500 0.87742500 H 10.35604600 2.02196200 -0.89333700 ICzMes3 SCS-CC2 / cc-pVDZ - Ground state Opt C -0.00087685 -2.81777254 0.00043816 C 1.27279670 -0.72684400 -0.00035508 C -0.00007779 -0.15133358 0.00005768 C -1.27329518 -0.72606347 0.00066200 C -1.34799649 1.63106716 0.00029951 C -1.90909953 2.91786007 0.00018151 C -3.31208177 3.01883608 0.00080435 C -4.15020752 1.87237516 0.00101390 C -3.57376098 0.58446569 0.00094194 C -2.17317962 0.44188205 0.00074720 H -1.28060418 3.81397623 -0.00054929 H -3.77827105 4.01120006 0.00012065 H -4.22098286 -0.30105264 0.00200135 C 1.34893684 1.63024535 -0.00055775 C 1.91081936 2.91669482 -0.00080276 C 2.17339076 0.44056070 -0.00069481 C 3.31386404 3.01681410 -0.00144307 H 1.28286906 3.81319358 -0.00034714 C 3.57405891 0.58228283 -0.00095305 C 4.15128862 1.86984252 -0.00137745 H 3.78066240 4.00889179 -0.00108428 H 4.22073943 -0.30363132 -0.00170501 N 0.00034079 1.22049705 -0.00010425 C -1.25869995 -2.13935355 0.00094405 C 1.25737065 -2.14010445 -0.00025665 H -2.17812584 -2.73753287 0.00147746 H 2.17645417 -2.73882035 -0.00060697 C -0.00153250 -4.31787680 0.00066041 C 0.00848906 -6.43376134 -1.20813071 C -0.00004445 -6.43341208 1.21010772 C 0.00633637 -7.15676510 0.00111286 H 0.01726705 -6.98002043 -2.16034919 H 0.00220932 -6.97938277 2.16252622 C -0.00300255 -5.02438611 1.23062021 C 0.00569712 -5.02476235 -1.22908454 C 5.64022565 2.02971649 -0.00148910 C 6.34649577 2.06892164 1.22817383 C 6.33954979 2.13114971 -1.23106843 C 7.74767775 2.21447079 1.20710516 C 7.74128900 2.27578338 -1.21038977 C 8.46387630 2.31864727 -0.00194896 H 8.29396965 2.24213406 2.15893311 H 8.28234627 2.35084294 -2.16257067 C -5.63904718 2.03315085 0.00102555 C -6.34554802 2.06965773 -1.22856224 C -6.33806757 2.13809834 1.23051226 C -7.74666597 2.21608425 -1.20756714 C -7.73970358 2.28348397 1.20976216 C -8.46253695 2.32371573 0.00134834 H -8.29313249 2.24170966 -2.15934798 H -8.28052326 2.36121799 2.16186739 C -5.60471204 1.94996366 -2.54692745 H -4.83857186 2.73833880 -2.64715574 H -5.07948986 0.98190638 -2.62414553 H -6.30233858 2.03358795 -3.39667234 C -5.58951036 2.09225360 2.54915476 H -5.02276576 1.15073720 2.65402975 H -4.85788154 2.91580104 2.62230981 H -6.28787987 2.17338600 3.39852288 C -9.96597290 2.51772534 -0.00129384 H -10.22507819 3.58981939 -0.07370328 H -10.43252944 2.00324651 -0.85833132 H -10.42014827 2.12562775 0.92417049 C 0.01339401 -4.27576487 -2.54820065 H -0.86904875 -3.61867225 -2.63919215 H 0.90361884 -3.62858110 -2.63492857 H 0.01166571 -4.97897423 -3.39753384 C -0.00477159 -4.27500656 2.54954159 H 0.88059116 -3.62156474 2.63879739 H -0.89210659 -3.62410267 2.63766071 H -0.00440699 -4.97798837 3.39906475 C -0.02864595 -8.67228270 0.00112715 H -1.07005249 -9.04277292 -0.00476524 H 0.47674319 -9.08263002 -0.88934904 H 0.46659834 -9.08238660 0.89738566 C 5.59125506 2.08237386 -2.54975538 H 5.02586251 1.13990018 -2.65340109 H 4.85846946 2.90477087 -2.62416405 H 6.28963832 2.16324220 -3.39913725 C 5.60527138 1.95302283 2.54665704 H 4.84096216 2.74334376 2.64560631 H 5.07777956 0.98632183 2.62530125 H 6.30300852 2.03637619 3.39633631 C 9.96743449 2.51170436 0.00071704 H 10.22723724 3.58347032 0.07542205 H 10.43386402 1.99509613 0.85655487 H 10.42114366 2.12128850 -0.92567547 DiICzMes4 PBE0 / 6-31G(d,p) - Ground State Opt C 0.46566900 1.36669300 -0.00096000 C -0.89682400 1.07711300 -0.00097100 C -1.34286300 -0.29412800 -0.00092500 C -0.46567200 -1.36669000 -0.00087800 C 0.89682200 -1.07711000 -0.00079600 C 1.34286200 0.29413000 -0.00083400 H -0.81907500 -2.39183800 -0.00085700 N -2.74019400 -0.28139700 -0.00104700 C -3.12848100 1.02067800 -0.00106800 C -2.08533800 1.92703700 -0.00103100 C -4.49769900 1.20783100 -0.00083200 C -2.49990700 3.26166200 -0.00092400 C -4.88099900 2.55149500 -0.00071300 C -3.88266200 3.55188200 -0.00078400 H -1.79759700 4.09037000 -0.00082600 H -5.92256500 2.85973300 -0.00052600 C -3.90213100 -1.05327600 -0.00071500 C -4.07326100 -2.42948800 -0.00051200 C -5.02307600 -0.15763900 -0.00063800 C -5.37542000 -2.92135400 -0.00021300 C -6.30840200 -0.68865900 -0.00035400 C -6.49365300 -2.07341100 -0.00013400 H -5.53906300 -3.99517900 -0.00000300 H 0.81907300 2.39184100 -0.00100100 N 2.74019400 0.28140000 -0.00083200 C 3.12848100 -1.02067600 -0.00070200 C 2.08533600 -1.92703500 -0.00067400 C 4.49769900 -1.20783000 -0.00032800 C 2.49990500 -3.26166100 -0.00041100 C 4.88099700 -2.55149400 -0.00005400 C 3.88266000 -3.55188100 -0.00012300 H 1.79759500 -4.09036800 -0.00030000 H 5.92256300 -2.85973300 0.00025300 C 3.90213300 1.05327800 -0.00046600 C 5.02307800 0.15764000 -0.00021100 C 4.07326500 2.42949000 -0.00037100 C 6.30840400 0.68865900 0.00014000 C 5.37542400 2.92135400 -0.00000100 C 6.49365600 2.07341000 0.00025200 H 7.17453300 0.03273200 0.00032500 H 5.53906800 3.99517900 0.00012800 H 3.22438600 3.10466400 -0.00054000 H -3.22438200 -3.10466000 -0.00054600 H -7.17453200 -0.03273300 -0.00030300 C 4.30829900 -4.98176200 0.00027100 C 4.50676000 -5.65351300 1.21712400 C 4.50372600 -5.65507900 -1.21625900 C 4.89941000 -6.99134900 1.19679200 C 4.89644200 -6.99284900 -1.19520100 C 5.10248600 -7.67809800 0.00099400 H 5.04927200 -7.51066800 2.14127200 H 5.04403400 -7.51335400 -2.13939000 C 7.86764900 2.64809100 0.00066400 C 8.51483900 2.91668000 -1.21602200 C 8.51519700 2.91406100 1.21769400 C 9.80256800 3.45083900 -1.19483200 C 9.80294500 3.44829100 1.19724700 C 10.46270600 3.72677600 0.00142000 H 10.30350200 3.65518000 -2.13900500 H 10.30414700 3.65066400 2.14169800 C -4.30830200 4.98176400 -0.00055800 C -4.50687100 5.65362600 1.21621700 C -4.50362200 5.65497100 -1.21716700 C -4.89952100 6.99145900 1.19572800 C -4.89634100 6.99274200 -1.19626500 C -5.10249100 7.67809900 -0.00015000 H -5.04946700 7.51086400 2.14014700 H -5.04384900 7.51316100 -2.14051400 C -7.86764600 -2.64809400 0.00020600 C -8.51474000 -2.91676100 -1.21651200 C -8.51528900 -2.91398700 1.21720500 C -9.80247100 -3.45092000 -1.19538800 C -9.80303400 -3.44821900 1.19669100 C -10.46270200 -3.72678100 0.00082800 H -10.30333100 -3.65532300 -2.13958700 H -10.30431100 -3.65053100 2.14111500 C -7.83303600 -2.62903600 -2.52486000 H -7.57694000 -1.56831200 -2.61689000 H -6.89252900 -3.18264800 -2.61485600 H -8.47210900 -2.90092300 -3.36848500 C -7.83417900 -2.62339400 2.52522900 H -6.89313900 -3.17591100 2.61633300 H -7.57917000 -1.56226200 2.61559000 H -8.47318200 -2.89450000 3.36915800 C -11.83725700 -4.33344200 0.00111400 H -12.40661400 -4.03340500 -0.88315800 H -11.78432500 -5.42870900 -0.00124800 H -12.40464900 -4.03702700 0.88784500 C -4.28898100 4.94708000 -2.52561400 H -3.26304700 4.57457900 -2.61456100 H -4.94302700 4.07370900 -2.61825100 H -4.48574900 5.61317000 -3.36923100 C -4.29588700 4.94426200 2.52446600 H -4.95345100 4.07341600 2.61622300 H -3.27151000 4.56768800 2.61393000 H -4.49077900 5.61065000 3.36828400 C -5.55795100 9.10990100 -0.00007000 H -5.19600600 9.64443900 -0.88292100 H -6.65255100 9.17500400 -0.00551400 H -5.20487400 9.64150900 0.88810100 C 7.83398400 2.62355400 2.52568500 H 6.89292600 3.17606000 2.61666900 H 7.57898900 1.56242400 2.61610600 H 8.47291400 2.89473600 3.36964600 C 7.83323600 2.62887100 -2.52440400 H 7.57712600 1.56814600 -2.61637500 H 6.89274900 3.18249600 -2.61452000 H 8.47238500 2.90068200 -3.36799700 C 11.83726200 4.33343500 0.00176800 H 12.40677300 4.03313900 -0.88231800 H 11.78433300 5.42870100 -0.00092700 H 12.40449900 4.03727800 0.88868300 C 4.29566200 -4.94403000 2.52529000 H 4.95322700 -4.07318400 2.61703100 H 3.27128100 -4.56743700 2.61462600 H 4.49046800 -5.61034500 3.36918500 C 4.28920000 -4.94730800 -2.52479000 H 3.26327100 -4.57482500 -2.61386500 H 4.94324600 -4.07393900 -2.61744500 H 4.48605300 -5.61347200 -3.36832900 C 5.55794500 -9.10990000 0.00124600 H 5.19611500 -9.64450700 -0.88161100 H 6.65254600 -9.17500400 -0.00404800 H 5.20475100 -9.64143900 0.88941100 DiICzMes4 PBE0 / 6-31G(d,p) (TDA-DFT) - S1 Opt C 0.46452800 1.37758500 0.00413700 C -0.90083600 1.10779100 0.00417300 C -1.33608100 -0.29173900 0.00370900 C -0.46452700 -1.37758900 0.00420800 C 0.90083700 -1.10779500 0.00437200 C 1.33608100 0.29173500 0.00383500 H -0.83385100 -2.39694200 0.00456100 N -2.71152700 -0.28133000 0.00323800 C -3.12244900 1.04105900 0.00425900 C -2.07927500 1.94477700 0.00455100 C -4.48502800 1.20355600 0.00318000 C -2.51040900 3.28869500 0.00453300 C -4.89488400 2.55701400 0.00305500 C -3.90026200 3.55490400 0.00390800 H -1.81905800 4.12497900 0.00489100 H -5.93856700 2.85294600 0.00259500 C -3.85864600 -1.06047800 0.00079700 C -4.01055300 -2.44123400 -0.00075800 C -4.99005600 -0.16394400 -0.00036700 C -5.30340300 -2.95230600 -0.00115600 C -6.26473000 -0.71675900 -0.00459800 C -6.42956000 -2.10818100 -0.00374100 H -5.45686500 -4.02671400 -0.01070400 H 0.83385200 2.39693800 0.00443600 N 2.71152700 0.28132600 0.00351400 C 3.12245000 -1.04106300 0.00469500 C 2.07927600 -1.94478100 0.00496000 C 4.48502900 -1.20355900 0.00375900 C 2.51041000 -3.28869900 0.00509600 C 4.89488500 -2.55701700 0.00379000 C 3.90026300 -3.55490700 0.00462600 H 1.81905900 -4.12498300 0.00544900 H 5.93856800 -2.85294900 0.00344700 C 3.85864700 1.06047400 0.00110900 C 4.99005700 0.16394000 0.00012800 C 4.01055300 2.44122900 -0.00056900 C 6.26473100 0.71675500 -0.00405600 C 5.30340300 2.95230200 -0.00090700 C 6.42956000 2.10817800 -0.00332000 H 7.14199400 0.07663500 0.00164200 H 5.45686500 4.02670900 -0.01054100 H 3.15131900 3.10310000 -0.00513600 H -3.15131900 -3.10310500 -0.00519200 H -7.14199400 -0.07663700 0.00096100 C 4.33590200 -4.98192800 0.00474600 C 4.53933900 -5.65233000 1.22124300 C 4.53360500 -5.65419900 -1.21166600 C 4.94015600 -6.98781500 1.20075700 C 4.93455100 -6.98964200 -1.19105700 C 5.14621900 -7.67355300 0.00488400 H 5.09404700 -7.50603200 2.14531500 H 5.08404500 -7.50929000 -2.13553700 C 7.79537700 2.69483700 -0.00558000 C 8.56410200 2.67625000 -1.18173900 C 8.31748600 3.25966300 1.17058600 C 9.84324700 3.23002500 -1.16164900 C 9.60357800 3.79664000 1.14925900 C 10.38134400 3.79635800 -0.00744600 H 10.43462000 3.21953200 -2.07495800 H 10.01049100 4.22221100 2.06429800 C -4.33589900 4.98192400 0.00388700 C -4.53942700 5.65241600 1.22032100 C -4.53351000 5.65410800 -1.21258800 C -4.94024100 6.98790000 1.19970800 C -4.93445600 6.98955300 -1.19210600 C -5.14621300 7.67355100 0.00377000 H -5.09420300 7.50618500 2.14421600 H -5.08387800 7.50913200 -2.13663600 C -7.79537800 -2.69483800 -0.00605300 C -8.56402100 -2.67634100 -1.18226600 C -8.31757200 -3.25956400 1.17012400 C -9.84317100 -3.23010700 -1.16222000 C -9.60366600 -3.79653500 1.14875100 C -10.38135200 -3.79634200 -0.00800900 H -10.43448100 -3.21968200 -2.07557100 H -10.01064600 -4.22202800 2.06379600 C -8.01886400 -2.08437800 -2.45249700 H -7.90620300 -0.99756900 -2.37748800 H -7.02719900 -2.48509800 -2.68498000 H -8.68143700 -2.29483700 -3.29554300 C -7.51864900 -3.26569800 2.44388800 H -6.64605400 -3.92354800 2.37114100 H -7.13724500 -2.26698000 2.67906400 H -8.12768900 -3.60820200 3.28395300 C -11.75080500 -4.41354900 -0.01715100 H -12.40178100 -3.93097400 -0.75147900 H -11.70048100 -5.47811400 -0.27507900 H -12.22915900 -4.33863500 0.96344600 C -4.31313400 4.94607600 -2.51987600 H -3.28770100 4.57039300 -2.59960400 H -4.96864700 4.07389700 -2.61286700 H -4.50346500 5.61199400 -3.36521400 C -4.32533000 4.94258200 2.52766300 H -4.98368300 4.07225100 2.61785400 H -3.30123500 4.56389300 2.61026000 H -4.51650800 5.60828400 3.37297700 C -5.61059600 9.10264200 0.00364000 H -5.25424300 9.63858300 -0.88072000 H -6.70561300 9.16174000 0.00126500 H -5.25817100 9.63745400 0.89025600 C 7.51847200 3.26589400 2.44429200 H 6.64586400 3.92371400 2.37142100 H 7.13707800 2.26718800 2.67953400 H 8.12744200 3.60849200 3.28437000 C 8.01903600 2.08418600 -2.45196300 H 7.90635800 0.99738500 -2.37687300 H 7.02739200 2.48489700 -2.68455400 H 8.68167500 2.29457000 -3.29497500 C 11.75079400 4.41357300 -0.01654600 H 12.40184900 3.93088500 -0.75073000 H 11.70048900 5.47809500 -0.27465100 H 12.22904700 4.33881900 0.96411200 C 4.32514100 -4.94240200 2.52851700 H 4.98348100 -4.07205900 2.61869300 H 3.30103700 -4.56371300 2.61101000 H 4.51626000 -5.60804000 3.37389400 C 4.31332700 -4.94626300 -2.51902300 H 3.28790100 -4.57058200 -2.59885400 H 4.96885000 -4.07409300 -2.61203000 H 4.50371800 -5.61224400 -3.36429800 C 5.61060300 -9.10264300 0.00489400 H 5.25432800 -9.63864500 -0.87946200 H 6.70562100 -9.16174000 0.00261700 H 5.25810200 -9.63739600 0.89151400 DiICzMes4 PBE0 / 6-31G(d,p) (TDA-DFT) - T1 Opt C 0.47513400 1.39037300 0.00128400 C -0.89371300 1.11753700 0.00131600 C -1.33852400 -0.30863200 0.00125600 C -0.47513200 -1.39037300 0.00139500 C 0.89371500 -1.11753700 0.00147800 C 1.33852600 0.30863200 0.00129500 H -0.84446900 -2.40927000 0.00142800 N -2.70708600 -0.28435300 0.00107400 C -3.11605900 1.03682700 0.00114100 C -2.07172600 1.94560400 0.00128200 C -4.47470600 1.20237400 0.00080100 C -2.50281300 3.28376600 0.00116000 C -4.88555000 2.55893400 0.00069300 C -3.89780200 3.55469300 0.00088000 H -1.81137500 4.12022300 0.00119900 H -5.93048100 2.85108600 0.00048600 C -3.86463300 -1.06334600 0.00058200 C -4.02319100 -2.44042100 0.00018400 C -4.98748300 -0.16677100 0.00032500 C -5.32090700 -2.94451200 -0.00045000 C -6.26739800 -0.70895900 -0.00039600 C -6.44113700 -2.09769300 -0.00079300 H -5.47918900 -4.01856200 -0.00145000 H 0.84447100 2.40927000 0.00123600 N 2.70708800 0.28435300 0.00119800 C 3.11606100 -1.03682700 0.00143500 C 2.07172800 -1.94560400 0.00161100 C 4.47470800 -1.20237400 0.00124000 C 2.50281400 -3.28376600 0.00170800 C 4.88555200 -2.55893500 0.00134000 C 3.89780400 -3.55469300 0.00158100 H 1.81137700 -4.12022300 0.00181400 H 5.93048300 -2.85108600 0.00126500 C 3.86463600 1.06334600 0.00073600 C 4.98748500 0.16677000 0.00066300 C 4.02319300 2.44042100 0.00023000 C 6.26740000 0.70895900 0.00001700 C 5.32090900 2.94451200 -0.00032500 C 6.44113800 2.09769300 -0.00048200 H 7.14000900 0.06212900 0.00042200 H 5.47919100 4.01856200 -0.00139100 H 3.16845000 3.10813600 -0.00008400 H -3.16844900 -3.10813700 0.00000800 H -7.14000700 -0.06212900 -0.00012900 C 4.32812200 -4.98323100 0.00167600 C 4.52445100 -5.65553700 1.21832200 C 4.52441900 -5.65571600 -1.21485900 C 4.91809900 -6.99310000 1.19778200 C 4.91808000 -6.99328600 -1.19412500 C 5.12334600 -7.67905500 0.00187200 H 5.06661800 -7.51291300 2.14227900 H 5.06658200 -7.51324100 -2.13854400 C 7.81199200 2.67830800 -0.00134800 C 8.46796900 2.92048800 -1.21871100 C 8.44631500 2.97543600 1.21535400 C 9.75294500 3.46107700 -1.19819200 C 9.73181800 3.51462900 1.19334700 C 10.40101800 3.76795600 -0.00289700 H 10.26121600 3.64581600 -2.14241800 H 10.22380600 3.74073900 2.13720300 C -4.32812100 4.98323100 0.00074200 C -4.52450800 5.65572000 1.21727800 C -4.52436400 5.65553200 -1.21590300 C -4.91815800 6.99327900 1.19651800 C -4.91802800 6.99310400 -1.19538900 C -5.12335100 7.67905200 0.00049600 H -5.06672300 7.51323300 2.14093000 H -5.06648700 7.51291700 -2.13989300 C -7.81199100 -2.67830700 -0.00176200 C -8.46803600 -2.92010400 -1.21916500 C -8.44624600 -2.97581800 1.21488200 C -9.75301000 -3.46070100 -1.19874300 C -9.73175300 -3.51499800 1.19277700 C -10.40101900 -3.76795200 -0.00350900 H -10.26132900 -3.64515300 -2.14300000 H -10.22369300 -3.74139500 2.13658900 C -7.79866800 -2.59883100 -2.52607200 H -7.56000400 -1.53268900 -2.60155300 H -6.85053500 -3.13659200 -2.63104200 H -8.43857400 -2.86560800 -3.37059100 C -7.75442000 -2.71188800 2.52291900 H -6.81625100 -3.27170000 2.59847000 H -7.49312000 -1.65379900 2.62972700 H -8.38911200 -2.99404000 3.36637300 C -11.77288100 -4.38049500 -0.00516100 H -12.34925400 -4.06722000 -0.88017800 H -11.71498300 -5.47525700 -0.02736200 H -12.33561800 -4.10250100 0.89043100 C -4.31099100 4.94568100 -2.52338200 H -3.29132700 4.55415900 -2.60139000 H -4.98010000 4.08434300 -2.62059300 H -4.48827300 5.61573600 -3.36823900 C -4.31149300 4.94599600 2.52488100 H -4.98150600 4.08539300 2.62247700 H -3.29223600 4.55341000 2.60273300 H -4.48789600 5.61644300 3.36961000 C -5.57968900 9.11067100 0.00040200 H -5.22372700 9.64352700 -0.88593700 H -6.67435100 9.17561500 0.00207100 H -5.22102000 9.64451000 0.88506800 C 7.75455300 2.71111200 2.52334500 H 6.81627400 3.27072400 2.59900700 H 7.49346200 1.65295100 2.62995400 H 8.38919700 2.99322000 3.36684900 C 7.79853400 2.59960300 -2.52567900 H 7.55966500 1.53352200 -2.60136200 H 6.85050300 3.13756600 -2.63054400 H 8.43848600 2.86642800 -3.37014900 C 11.77287900 4.38050200 -0.00443200 H 12.34918800 4.06754100 -0.87960200 H 11.71497800 5.47527200 -0.02623500 H 12.33568300 4.10218900 0.89101900 C 4.31137600 -4.94561700 2.52580900 H 4.98140200 -4.08501500 2.62331800 H 3.29212300 -4.55299900 2.60354500 H 4.48771600 -5.61594500 3.37064600 C 4.31110700 -4.94606100 -2.52245400 H 3.29143900 -4.55457300 -2.60057800 H 4.98020400 -4.08472400 -2.61975200 H 4.48845100 -5.61623600 -3.36720300 C 5.57968100 -9.11067400 0.00201600 H 5.22376600 -9.64366100 -0.88426400 H 6.67434300 -9.17562100 0.00375400 H 5.22096300 -9.64438100 0.88674100 DiICzMes4 SCS-CC2 / cc-pVDZ - Ground state Opt C -0.47322681 -1.38345772 0.00929024 C 0.90439779 -1.09051948 0.00905740 C 1.35578757 0.29455540 0.00883673 C 0.47323686 1.38345560 0.00895950 C -0.90438773 1.09051683 0.00931511 C -1.35577751 -0.29455752 0.00941777 H 0.83213969 2.41739915 0.00892881 N 2.76676462 0.28023851 0.00876476 C 3.15738368 -1.03362975 0.00907592 C 2.10118399 -1.94825177 0.00926536 C 4.54155314 -1.22266033 0.00969823 C 2.51801109 -3.29878408 0.00996282 C 4.92964009 -2.58205689 0.01027556 C 3.91712610 -3.59038826 0.01036764 H 1.80776526 -4.13476930 0.00972628 H 5.98131214 -2.89374811 0.01124713 C 3.94153599 1.05764910 0.00932357 C 4.11317410 2.45124109 0.00947492 C 5.07160353 0.15266711 0.00978978 C 5.42925644 2.94722676 0.01049517 C 6.37365950 0.68827915 0.01042320 C 6.55941024 2.08688721 0.01099260 H 5.59356175 4.03125535 0.01055550 H -0.83212964 -2.41740127 0.00952837 N -2.76675350 -0.28024116 0.00989191 C -3.15737310 1.03362605 0.01026657 C -2.10117341 1.94824912 0.00991043 C -4.54154150 1.22265715 0.01146410 C -2.51800210 3.29878143 0.01058090 C -4.92962898 2.58205265 0.01212080 C -3.91711764 3.59038561 0.01155988 H -1.80775680 4.13476665 0.00987498 H -5.98130156 2.89374070 0.01365701 C -3.94152541 -1.05765228 0.01087459 C -5.07159136 -0.15267028 0.01179748 C -4.11316352 -2.45124374 0.01042903 C -6.37364786 -0.68828127 0.01231766 C -5.42924639 -2.94722940 0.01113124 C -6.55939966 -2.08688986 0.01211657 H -7.24617700 -0.02363941 0.01331939 H -5.59355222 -4.03125800 0.01049676 H -3.25604455 -3.13196307 0.00942941 H 3.25605566 3.13196148 0.00868380 H 7.24618970 0.02363782 0.01096508 C -4.34397847 5.02840891 0.01206154 C -4.52557199 5.71113858 1.24194461 C -4.55842225 5.70230132 -1.21768712 C -4.92328150 7.06300759 1.22154271 C -4.95545548 7.05407561 -1.19651368 C -5.14275406 7.75253877 0.01281561 H -5.06078450 7.59154559 2.17384532 H -5.11785839 7.57589412 -2.14864431 C -7.94067875 -2.66525096 0.01295320 C -8.60119991 -2.91823261 -1.21662877 C -8.58689625 -2.94863913 1.24322363 C -9.90258382 -3.45778596 -1.19489546 C -9.88874319 -3.48783741 1.22318422 C -10.56405327 -3.74880805 0.01469737 H -10.41435855 -3.65080654 -2.14671917 H -10.38963380 -3.70402854 2.17577047 C 4.34398958 -5.02841050 0.01111907 C 4.52643561 -5.71066920 1.24113602 C 4.55756710 -5.70277758 -1.21852163 C 4.92411601 -7.06255144 1.22097649 C 4.95455376 -7.05456139 -1.19710583 C 5.14270379 -7.75255783 0.01236211 H 5.06231224 -7.59071373 2.17338705 H 5.11622005 -7.57676673 -2.14914968 C 7.94068933 2.66524725 0.01227321 C 8.60119091 2.91923752 -1.21710132 C 8.58692165 2.94763105 1.24277594 C 9.90256371 3.45882315 -1.19493938 C 9.88876171 3.48683780 1.22316358 C 10.56405009 3.74883292 0.01487729 H 10.41429875 3.65268988 -2.14661069 H 10.38967984 3.70221029 2.17592287 C 7.91863058 2.61195328 -2.53654447 H 7.68152795 1.53714666 -2.62315438 H 6.96398159 3.15847961 -2.62905470 H 8.56338596 2.89358988 -3.38548077 C 7.88919139 2.67107826 2.56108559 H 6.94513918 3.23788477 2.64014097 H 7.62980722 1.60249900 2.65926120 H 8.53344458 2.95090242 3.41099770 C 11.94968167 4.36362840 0.01472171 H 12.53404840 4.02877933 -0.85888325 H 11.89153990 5.46672643 -0.02478825 H 12.50695135 4.09071159 0.92660471 C 4.35972255 -4.98060939 -2.53779280 H 3.32916097 -4.59615100 -2.63216785 H 5.03389754 -4.11036417 -2.62158431 H 4.55774861 -5.65555486 -3.38695347 C 4.29497506 -4.99740071 2.55979281 H 4.94843488 -4.11273965 2.65493147 H 3.25489676 -4.63622031 2.64182746 H 4.49611640 -5.67072055 3.40951124 C 5.60675625 -9.19569456 0.01245260 H 5.23293592 -9.73455205 -0.87453049 H 6.71043055 -9.25495712 -0.00099591 H 5.25445650 -9.72773731 0.91213012 C -7.88914853 -2.67319814 2.56175659 H -6.94512277 -3.24011419 2.64034523 H -7.62971356 -1.60471149 2.66080693 H -8.53341124 -2.95368801 3.41144168 C -7.91863799 -2.60989002 -2.53582320 H -7.68152001 -1.53501620 -2.62156103 H -6.96399535 -3.15635284 -2.62877636 H -8.56339707 -2.89082811 -3.38498705 C -11.94969437 -4.36358078 0.01398404 H -12.53459821 -4.02669120 -0.85848055 H -11.89159547 -5.46658355 -0.02815011 H -12.50639201 -4.09277538 0.92684072 C -4.29314993 4.99838974 2.56071305 H -4.94648434 4.11372180 2.65664336 H -3.25299066 4.63731041 2.64216507 H -4.49374568 5.67202127 3.41031347 C -4.36146566 4.97963570 -2.53681911 H -3.33096652 4.59514610 -2.63174451 H -5.03569356 4.10935715 -2.61982744 H -4.56006800 5.65425943 -3.38610097 C -5.60683722 9.19566493 0.01268279 H -5.23381171 9.73414141 -0.87486546 H -6.71052421 9.25489944 0.00018521 H -5.25375428 9.72810932 0.91181632