Ground state optimized geometry co-ordinates of MeTPA-BQ C -4.83526613 -0.66569832 -0.21492038 C -4.83528553 0.66555978 0.21496800 C -6.10234731 1.38273542 0.54175428 C -7.36784581 0.65093325 0.26278990 C -7.36782681 -0.65113726 -0.26276185 C -6.10230751 -1.38291379 -0.54169912 O -6.09932867 -2.50647230 -1.00766826 O -6.09940175 2.50630580 1.00769498 N -3.69516268 -1.34628234 -0.31209369 C -2.54836450 -0.71314828 -0.08227780 C -2.54838598 0.71307952 0.08231676 N -3.69520252 1.34617878 0.31213649 C -9.77961864 0.64656849 0.26248132 C -9.77959980 -0.64682343 -0.26250074 C -1.35559088 -1.56709664 0.02317148 C -1.35563957 1.56706437 -0.02314359 C -0.29034653 -1.26384424 0.88222646 C 0.79524285 -2.11232683 1.00075546 C 0.85280826 -3.30434131 0.26109893 C -0.22126871 -3.62301832 -0.58418775 C -1.30604141 -2.77136977 -0.69150801 C -0.29039452 1.26384418 -0.88220858 C 0.79516894 2.11235900 -1.00074682 C 0.85270602 3.30437428 -0.26108962 C -0.22137294 3.62301917 0.58420708 C -1.30611940 2.77133868 0.69153640 N 1.95539737 -4.15850353 0.36891496 N 1.95526631 4.15857135 -0.36891940 C 2.37820694 -4.93138862 -0.73710067 C 2.66707054 -4.26555098 1.58606598 C 2.37807493 4.93146078 0.73709390 C 2.66693061 4.26562351 -1.58607512 C 4.06420532 -4.28673895 1.58678188 C 4.75997153 -4.40857971 2.78191800 C 4.09487909 -4.49664420 4.00748028 C 2.69799133 -4.46447715 3.99247260 C 1.98797846 -4.36333282 2.80377085 C 2.74059727 -6.26985387 -0.56488319 C 3.17188764 -7.02153332 -1.64936948 C 3.24157397 -6.47596105 -2.93372145 C 2.86706631 -5.13922343 -3.09283763 C 2.45280414 -4.36925328 -2.01450470 C 2.74043097 6.26993647 0.56487466 C 3.17171770 7.02162312 1.64935544 C 3.24143553 6.47604847 2.93370641 C 2.86696251 5.13930303 3.09282420 C 2.45270344 4.36932453 2.01449412 C 4.06405810 4.28684267 -1.58680876 C 4.75980795 4.40869682 -2.78196120 C 4.09470200 4.49674072 -4.00750884 C 2.69780729 4.46454404 -3.99248351 C 1.98781738 4.36338716 -2.80377729 H -0.30819250 -0.34797154 1.46339356 H 1.61161566 -1.85803592 1.66774776 H -0.19918284 -4.54943355 -1.14783712 H -2.14920438 -3.03532631 -1.32145144 H -0.30821874 0.34797100 -1.46337573 H 1.61154374 1.85809218 -1.66774595 H -0.19930921 4.54943468 1.14785682 H -2.14928443 3.03526965 1.32148774 H 4.59690835 -4.20751279 0.64441991 H 5.84700309 -4.42077712 2.76305418 H 2.15229111 -4.53466420 4.93019556 H 0.90257363 -4.35253692 2.81078696 H 2.68032189 -6.71330393 0.42393676 H 3.44639860 -8.06238608 -1.49652675 H 2.91308619 -4.68597966 -4.08000043 H 2.17648391 -3.32912452 -2.15574598 H 2.68013124 6.71338674 -0.42394369 H 3.44620034 8.06248334 1.49651158 H 2.91300645 4.68605829 4.07998528 H 2.17640996 3.32918901 2.15573767 H 4.59677793 4.20763448 -0.64445489 H 5.84683873 4.42092394 -2.76311265 H 2.15209142 4.53471877 -4.93019912 H 0.90241254 4.35256949 -2.81077527 C -8.57857075 1.29239195 0.52348700 C -8.57853318 -1.29262154 -0.52348281 H -8.54548776 2.29861373 0.92875492 H -10.72024252 1.14944851 0.46614141 H -10.72020908 -1.14972342 -0.46617914 H -8.54542092 -2.29884284 -0.92874958 C 4.85411952 4.65036332 -5.29404499 H 5.00672600 5.70809444 -5.54020539 H 5.84200628 4.18518386 -5.23243542 H 4.31752759 4.19614242 -6.13177644 C 3.72881003 7.29011665 4.09783026 H 4.81497317 7.19848803 4.21861411 H 3.50524000 8.35221757 3.96345515 H 3.26879275 6.96333790 5.03460744 C 3.72894966 -7.29001521 -4.09785460 H 4.81507007 -7.19813427 -4.21883038 H 3.50565554 -8.35215677 -3.96334814 H 3.26869786 -6.96342950 -5.03458485 C 4.85435192 -4.65025918 5.29398461 H 5.00837328 -5.70797802 5.53931610 H 5.84162422 -4.18370274 5.23286101 H 4.31705125 -4.19742302 6.13200552 Ground state optimized geometry co-ordinates of tBuTPA-BQ C 0.67874593 5.73037777 0.16918997 C -0.67877925 5.73038492 -0.16868989 C -1.41676447 6.99759504 -0.44505610 C -0.66767547 8.26308300 -0.21678479 C 0.66761332 8.26307057 0.21752816 C 1.41671109 6.99756932 0.44569509 O 2.56959752 6.99452338 0.83341435 O -2.56963370 6.99457248 -0.83282648 N 1.36470852 4.59032407 0.22028368 C 0.71697587 3.44384331 0.03429923 C -0.71697162 3.44383578 -0.03404236 N -1.36472374 4.59032514 -0.21990684 C -0.66337023 10.67483504 -0.21660216 C 0.66328795 10.67482239 0.21754868 C 1.55995920 2.24944320 -0.12674206 C -1.55992995 2.24940458 0.12688053 C 1.19928433 1.18693887 -0.96670543 C 2.03321133 0.09712337 -1.13753750 C 3.26741579 0.03269934 -0.47146810 C 3.64339510 1.10465347 0.35259366 C 2.80559234 2.19386610 0.51245300 C -1.19923166 1.18683135 0.96674701 C -2.03313093 0.09698159 1.13748506 C -3.26733994 0.03258297 0.47141284 C -3.64333789 1.10460564 -0.35255691 C -2.80556147 2.19385259 -0.51231653 N 4.10678537 -1.07522058 -0.63048269 N -4.10667655 -1.07536494 0.63033429 C 4.93413209 -1.50812265 0.43059174 C 4.13361745 -1.78541031 -1.85242517 C -4.93420008 -1.50808291 -0.43068031 C -4.13338486 -1.78576196 1.85216759 C 4.14765800 -3.17976111 -1.86319245 C 4.19274271 -3.87406436 -3.06729047 C 4.20733912 -3.21195985 -4.29683948 C 4.18781151 -1.81110895 -4.26547656 C 4.16249211 -1.10431809 -3.07367000 C 6.25077586 -1.89889736 0.18913977 C 7.05530224 -2.34535144 1.23184926 C 6.58909772 -2.40232211 2.54702438 C 5.26544368 -2.00033221 2.77052630 C 4.44492933 -1.57144172 1.73938634 C -6.25082354 -1.89882988 -0.18908286 C -7.05552259 -2.34511578 -1.23173235 C -6.58951016 -2.40194422 -2.54698130 C -5.26586643 -1.99999823 -2.77062529 C -4.44518482 -1.57127038 -1.73955121 C -4.14729180 -3.18011364 1.86268645 C -4.19225184 -3.87463445 3.06666334 C -4.20685110 -3.21274487 4.29633027 C -4.18749478 -1.81188573 4.26521188 C -4.16229446 -1.10488209 3.07352757 H 0.24941153 1.21010197 -1.49026535 H 1.73448107 -0.71765380 -1.78784998 H 4.60255670 1.07688728 0.85828594 H 3.11169983 3.03510242 1.12570908 H -0.24935899 1.20997038 1.49030895 H -1.73437147 -0.71784405 1.78772205 H -4.60249936 1.07687223 -0.85824998 H -3.11169297 3.03513443 -1.12549866 H 4.12820034 -3.71906630 -0.92139780 H 4.20329280 -4.95788399 -3.03283532 H 4.20878866 -1.25073467 -5.19608400 H 4.16270434 -0.01880572 -3.07896296 H 6.64125734 -1.85565337 -0.82268909 H 8.07315468 -2.64053261 1.00216923 H 4.85394686 -2.03567795 3.77547237 H 3.41893535 -1.27936897 1.94003106 H -6.64115304 -1.85569914 0.82280949 H -8.07335164 -2.64028932 -1.00193930 H -4.85451694 -2.03524407 -3.77563528 H -3.41920430 -1.27922423 -1.94030439 H -4.12782690 -3.71923839 0.92078818 H -4.20270000 -4.95844757 3.03202214 H -4.20852813 -1.25167908 5.19591920 H -4.16262553 -0.01937094 3.07901079 C -1.32567747 9.47379906 -0.43239682 C 1.32560542 9.47377382 0.43324160 H -2.35747948 9.44074792 -0.76722107 H -1.17914890 11.61546004 -0.38492385 H 1.17905846 11.61543760 0.38595008 H 2.35740790 9.44070289 0.76806245 C -4.24441113 -3.94433713 5.63653914 C -7.44985833 -2.87569573 -3.71667519 C 7.44925179 -2.87626650 3.71678382 C 4.24493076 -3.94334235 -5.63715865 C 4.26102935 -5.46307690 -5.46539094 H 4.28777314 -5.94361191 -6.44837800 H 5.14189997 -5.79884558 -4.90853510 H 3.36668665 -5.82189686 -4.94557520 C 5.50954004 -3.53142393 -6.40579199 H 5.54985038 -4.04220417 -7.37422710 H 5.53577596 -2.45436455 -6.59514934 H 6.41013664 -3.79426480 -5.84208116 C 3.00281547 -3.56380569 -6.45737248 H 2.08684285 -3.84955412 -5.93071989 H 2.95720207 -2.48765784 -6.64830487 H 3.01517385 -4.07527130 -7.42621205 C 7.56661124 -1.74654238 4.75102156 H 8.03624763 -0.86210873 4.30933604 H 6.58767100 -1.44773101 5.13706531 H 8.17693184 -2.07045465 5.60130583 C 8.85919414 -3.27034006 3.27395986 H 9.43745702 -3.60232380 4.14187256 H 8.84239525 -4.09374977 2.55247289 H 9.39294104 -2.42731887 2.82325289 C 6.78921784 -4.09991823 4.37000147 H 6.69639481 -4.92118125 3.65243234 H 7.39030086 -4.45031271 5.21636573 H 5.78800248 -3.86828589 4.74498136 C -5.50940372 -3.53307803 6.40488339 H -6.40972245 -3.79622493 5.84087231 H -5.54976815 -4.04401498 7.37323463 H -5.53614236 -2.45605148 6.59436203 C -4.25974648 -5.46406308 5.46459617 H -4.28676242 -5.94472747 6.44751370 H -5.14019264 -5.80018112 4.90727780 H -3.36498768 -5.82242059 4.94517709 C -3.00268392 -3.56435908 6.45713070 H -2.08645003 -3.84968760 5.93070184 H -2.95754687 -2.48821939 6.64820274 H -3.01511231 -4.07593449 7.42590851 C -6.79002759 -4.09934933 -4.37009393 H -6.69715942 -4.92067797 -3.65260593 H -7.39127195 -4.44962744 -5.21639198 H -5.78885207 -3.86777090 -4.74521384 C -7.56723905 -1.74585954 -4.75078907 H -8.03676935 -0.86143560 -4.30897129 H -6.58831385 -1.44708087 -5.13689720 H -8.17766390 -2.06964398 -5.60104696 C -8.85978327 -3.26967165 -3.27370964 H -8.84296300 -4.09302432 -2.55215754 H -9.39346027 -2.42659184 -2.82302983 H -9.43812818 -3.60169876 -4.14155121 Ground state optimized geometry co-ordinates of TPPA-BQ C -0.64241600 6.46897993 -0.27682040 C 0.64194293 6.46899835 0.27672418 C 1.32559731 7.73796592 0.66947982 C 0.62340684 9.00249724 0.32266108 C -0.62406020 9.00248285 -0.32250195 C -1.32612568 7.73793364 -0.66951520 O -2.39991254 7.73215587 -1.23966482 O 2.39945535 7.73221101 1.23949636 N -1.30959338 5.32920146 -0.44302433 C -0.69920118 4.18322999 -0.15663114 C 0.69884541 4.18325176 0.15643568 N 1.30917407 5.32924856 0.44287660 C 0.61891279 11.41412746 0.32203753 C -0.61980876 11.41411333 -0.32151420 C -1.55733051 2.98470635 -0.15195411 C 1.55703573 2.98477897 0.15173958 C -1.35807499 1.93278960 0.75075096 C -2.21264617 0.84282541 0.76011738 C -3.29255472 0.75959544 -0.13048508 C -3.49550369 1.82517430 -1.01862963 C -2.65073402 2.92330817 -1.02380171 C 1.35774859 1.93273992 -0.75081587 C 2.21239372 0.84283444 -0.76016409 C 3.29242912 0.75977629 0.13029798 C 3.49541514 1.82547542 1.01829046 C 2.65056637 2.92354293 1.02344996 H -0.52745308 1.96703635 1.44783505 H -2.02658612 0.02720593 1.45220304 H -4.34739138 1.80380067 -1.69167683 H -2.83113300 3.75983608 -1.69096077 H 0.52705585 1.96683038 -1.44782132 H 2.02628303 0.02713109 -1.45213554 H 4.34738880 1.80425120 1.69123299 H 2.83099403 3.76014992 1.69050173 C 1.23770453 10.21325500 0.64230191 C -1.23847572 10.21322690 -0.64196760 H 2.20160979 10.18074499 1.13988267 H 1.10047735 12.35472505 0.57180093 H -1.10147185 12.35469980 -0.57112967 H -2.20236985 10.18069546 -1.13956842 C -4.18930119 -0.40923917 -0.12851594 C -4.51609133 -1.07334656 1.06103735 C -4.74637643 -0.89773249 -1.31755678 C -5.35265915 -2.17770974 1.06673558 H -4.11876936 -0.70847974 2.00366136 C -5.59552732 -1.99251829 -1.32256753 H -4.49878499 -0.41818961 -2.26007367 C -5.90894699 -2.65274846 -0.12774822 H -5.59105297 -2.67627135 2.00041755 H -6.01624789 -2.35199929 -2.25579610 C 4.18923969 -0.40899773 0.12837095 C 4.51599676 -1.07320946 -1.06112921 C 4.74646497 -0.89732520 1.31740776 C 5.35264597 -2.17751044 -1.06677761 H 4.11860426 -0.70848373 -2.00377803 C 5.59567925 -1.99206201 1.32247003 H 4.49893973 -0.41771406 2.25990681 C 5.90905008 -2.65242029 0.12770602 H 5.59099989 -2.67611725 -2.00044485 H 6.01648560 -2.35138421 2.25571944 N 6.76415574 -3.76800857 0.12725842 C 7.67211674 -3.96650066 -0.93559366 C 6.72162291 -4.69603572 1.19029237 C 7.87892212 -5.24841656 -1.45640007 C 8.37830056 -2.88608765 -1.47571230 C 7.90652740 -5.22795441 1.71031402 C 5.49556981 -5.09816663 1.73150602 C 8.78270564 -5.44221885 -2.49346203 H 7.32891693 -6.08575707 -1.03913317 C 9.26514892 -3.08781704 -2.52582662 H 8.22370211 -1.89262884 -1.06706303 C 7.86029905 -6.15075533 2.74769840 H 8.85747050 -4.91373495 1.29233838 C 5.46137914 -6.00677620 2.78182135 H 4.57586819 -4.69138949 1.32341529 C 9.47714352 -4.36517055 -3.03844767 H 8.93357937 -6.44304564 -2.88741629 H 9.80586816 -2.23967264 -2.93552683 C 6.64055285 -6.54235211 3.29373926 H 8.78817744 -6.55553825 3.14113758 H 4.50242166 -6.30923746 3.19236582 H 10.17679151 -4.51967214 -3.85377209 H 6.60918116 -7.25785700 4.10933686 N -6.76396143 -3.76839957 -0.12728093 C -7.67183046 -3.96701229 0.93563411 C -6.72125868 -4.69651093 -1.19022988 C -7.87836659 -5.24892061 1.45654646 C -8.37823991 -2.88668369 1.47564485 C -7.90606183 -5.22874693 -1.71015101 C -5.49512377 -5.09841989 -1.73143359 C -8.78211735 -5.44281307 2.49363261 H -7.32819196 -6.08618089 1.03934200 C -9.26504060 -3.08849104 2.52576934 H -8.22381445 -1.89324934 1.06685693 C -7.85965721 -6.15166446 -2.74743090 H -8.85705695 -4.91468688 -1.29217372 C -5.46075900 -6.00713679 -2.78163832 H -4.57552070 -4.69136626 -1.32338238 C -9.47675203 -4.36585144 3.03852203 H -8.93281545 -6.44362594 2.88769030 H -9.80593330 -2.24043467 2.93542169 C -6.63983873 -6.54302712 -3.29346844 H -8.78744146 -6.55672636 -3.14080598 H -4.50175803 -6.30942548 -3.19220731 H -10.17635499 -4.52042305 3.85387200 H -6.60833712 -7.25860283 -4.10899889 Excited singlet state(S1) optimized geometry co-ordinates of MeTPA-BQ O 5.85038930 3.13533983 -0.85931776 O 6.31843483 -2.06354609 0.81564383 N 3.58748547 1.68343513 -0.28005245 N 3.82514927 -1.02423097 0.26692837 N -1.61925324 -4.23651792 -0.09687697 N -2.37689287 3.85690326 0.10010843 C 2.64313021 -0.46633670 0.09218046 C 2.51104954 0.93722777 -0.08785700 C 4.79473076 1.11591103 -0.19476042 C 5.97258680 1.96627282 -0.46781238 C 7.26191696 1.32375547 -0.23540938 C 8.43044240 2.08049103 -0.44799227 C 9.67703763 1.53448964 -0.23575020 C 9.79520381 0.19888075 0.20018348 C 8.66557940 -0.55982246 0.41332539 C 7.38064242 -0.02278692 0.20220177 C 6.22616441 -0.88480681 0.43435459 C 4.92176933 -0.25570518 0.17766568 C 1.50272695 -1.41816718 0.04227338 C 0.46328973 -1.28136349 -0.88668053 C -0.56774319 -2.20496750 -0.93891606 C -0.56926973 -3.28826723 -0.05474727 C 0.47412690 -3.44841562 0.86434782 C 1.50372470 -2.52297603 0.90086065 C -2.94415871 -3.80090608 -0.19236192 C -3.34540488 -2.60713625 0.42989452 C -4.66251517 -2.19034857 0.34158188 C -5.61767773 -2.93165431 -0.36651759 C -5.20093166 -4.11355261 -0.99128839 C -3.88930222 -4.54702619 -0.91577029 C -7.03795502 -2.46525465 -0.47810328 C -1.30834705 -5.60027113 -0.04063946 C -2.14269374 -6.49881156 0.64266523 C -1.81294718 -7.84260913 0.69601811 C -0.65255509 -8.33528988 0.08739388 C 0.17209540 -7.42546474 -0.58855673 C -0.14011655 -6.08014070 -0.65647374 C -0.28303952 -9.78507139 0.17635454 C 1.22273601 1.66133512 -0.03743295 C 1.04556564 2.79864688 -0.83569401 C -0.14049940 3.51190312 -0.80469279 C -1.17836147 3.11728222 0.05032375 C -0.99941601 2.00105481 0.87549548 C 0.18712481 1.28684117 0.82919872 C -2.32222881 5.26575751 0.07342961 C -1.31937969 5.94654356 0.77470886 C -1.26067466 7.33094723 0.73506278 C -2.19487819 8.08203189 0.01372596 C -3.19576322 7.38948037 -0.67292925 C -3.26059523 6.00318796 -0.65655949 C -2.10471244 9.57962520 -0.04023699 C -3.61346828 3.19868356 0.18076729 C -4.65640528 3.73437806 0.94929776 C -5.88749949 3.09992624 0.99660782 C -6.12629528 1.91206054 0.29814692 C -5.07443124 1.37968586 -0.45409347 C -3.83641410 2.00418830 -0.51695309 C -7.46392503 1.23327440 0.36952501 H -7.64956787 0.62000651 -0.51752870 H -7.53439863 0.57571836 1.24650330 H -8.27705164 1.96164042 0.45078994 H -3.05782612 10.02818801 -0.33613486 H -1.81851424 9.99842444 0.93026250 H -1.34882156 9.90312834 -0.76705835 H -3.93210638 7.94660268 -1.24736456 H -4.03518672 5.48338567 -1.21202030 H -0.47582332 7.84196687 1.28754340 H -0.59183381 5.38205902 1.34949912 H -3.03977700 1.58522884 -1.12377849 H -5.23258500 0.46772221 -1.02603976 H -4.49141254 4.65312006 1.50306064 H -6.68319099 3.53547536 1.59660681 H -1.78529899 1.72041314 1.57030815 H 0.32684259 0.44525367 1.50121516 H -0.27525095 4.38167650 -1.44033237 H 1.86480112 3.10944610 -1.47635496 H 2.33495465 -2.64040897 1.58824198 H 0.46239419 -4.29091168 1.54909955 H 0.47480838 -0.44967456 -1.58387769 H -1.36116939 -2.10948441 -1.67384592 H 0.10700574 -10.15605147 -0.77700139 H 0.50152942 -9.94038644 0.92757550 H -1.13982574 -10.40228558 0.46049302 H -7.73000725 -3.30806984 -0.56694511 H -7.33268468 -1.86800239 0.38909742 H -7.17478475 -1.83808407 -1.36876559 H -3.57902372 -5.45227518 -1.42726672 H -5.91935353 -4.69783631 -1.56039659 H -4.95887124 -1.27175287 0.84126979 H -2.62268497 -2.02957755 0.99657752 H -3.03006288 -6.12983500 1.14672111 H -2.46100460 -8.52548592 1.23893721 H 1.07301468 -7.78379219 -1.07929824 H 0.50138220 -5.39184271 -1.19655904 H 8.30210226 3.10567761 -0.78220303 H 8.72105654 -1.59154059 0.74725576 H 10.77982465 -0.23075390 0.36704006 H 10.57015669 2.13117965 -0.40286096 Excited singlet state(S1) optimized geometry co-ordinates of tBuTPA-BQ O 6.32936424 4.77048582 0.58997523 O 7.91343237 -0.39220241 -0.34461795 N 5.23253412 0.16793298 -0.04363797 N 4.42817042 2.83330325 0.17126974 N -2.05768763 2.90437637 -0.05873851 N -0.14367035 -3.42104990 0.07015010 C 3.54334676 1.86263870 0.04065724 C 3.96563798 0.50530837 0.01592597 C 6.14982049 1.15766176 -0.00991923 C 7.56127411 0.78205541 -0.13332556 C 8.50937279 1.88396225 0.01459977 C 9.88453496 1.59704664 -0.08259245 C 10.82776758 2.59140954 0.05767854 C 10.42357491 3.91910114 0.30202716 C 9.08306718 4.22171223 0.40031172 C 8.10298720 3.22106493 0.25943598 C 6.69868138 3.60956772 0.36510147 C 5.73026844 2.51045266 0.17768932 C 2.11024005 2.22292349 -0.06735171 C 1.28945365 1.63012327 -1.03370638 C -0.07764411 1.86465240 -1.05604008 C -0.65381099 2.72002182 -0.11318184 C 0.16989221 3.37697055 0.80681986 C 1.53555732 3.13190379 0.82587021 C -2.79184794 3.07621033 -1.24403756 C -4.09447576 2.58625123 -1.38165249 C -4.79376143 2.74617640 -2.57400914 C -4.23195728 3.38617653 -3.67917050 C -2.92891824 3.87951675 -3.52219584 C -2.22234767 3.74157358 -2.33911226 C -4.96625904 3.56633708 -5.00487056 C -4.16713248 2.88390112 -6.12527989 C -6.36786808 2.95462562 -4.97469732 C -5.10046624 5.06484437 -5.31446430 C -2.70155279 2.71871721 1.18078027 C -3.79802816 3.50736629 1.55096314 C -4.42183509 3.30921325 2.77238243 C -3.98014244 2.34262709 3.68715321 C -2.87536801 1.57663256 3.30984166 C -2.25043283 1.74774066 2.07916204 C -4.68894030 2.18093793 5.02976371 C -4.54659650 3.48258633 5.83329359 C -4.10191717 1.03632800 5.85715610 C -6.17865520 1.88818284 4.79671517 C 2.96741129 -0.60037924 0.09925428 C 2.95328284 -1.61685553 -0.85680274 C 1.94503073 -2.57110841 -0.85547720 C 0.95448182 -2.51683636 0.12743452 C 1.00358597 -1.55822538 1.14027404 C 2.01163596 -0.60887059 1.12056950 C 0.10944725 -4.77770717 -0.12573103 C 1.26549892 -5.35931652 0.42657741 C 1.52316179 -6.69909419 0.22306652 C 0.66671533 -7.51613207 -0.53696563 C -0.47152008 -6.91495427 -1.09006555 C -0.75360712 -5.57301655 -0.89669461 C 1.00322057 -8.98815770 -0.73494667 C 2.37100471 -9.10206834 -1.42708245 C 1.06391050 -9.67552461 0.63904387 C -0.03652200 -9.71109796 -1.59248902 C -1.43796588 -2.91770345 0.16981745 C -2.47216610 -3.69825454 0.71550580 C -3.75584697 -3.18781564 0.79970464 C -4.06563600 -1.89178449 0.36572393 C -3.01067899 -1.11358311 -0.14952829 C -1.72595536 -1.60374075 -0.25230487 C -5.47003643 -1.31080256 0.44874199 C -5.90067982 -0.83000161 -0.94694097 C -5.45676488 -0.12781136 1.42917226 C -6.49474843 -2.33462974 0.94013306 H 8.73452659 5.23313097 0.58667402 H 11.16982876 4.70186561 0.41183402 H 11.88585506 2.35347820 -0.01934291 H 10.16126101 0.56394924 -0.26991537 H 2.04304637 0.16090573 1.88487259 H 0.24768159 -1.55575445 1.91983637 H 1.89563384 -3.32954247 -1.63099606 H 3.72591073 -1.62834784 -1.61880505 H 2.17936475 3.63906672 1.53834352 H -0.27676328 4.06582401 1.51773515 H -0.70554893 1.39367427 -1.80756951 H 1.72718728 0.95871822 -1.76681275 H -1.39869041 1.12997400 1.81106715 H -4.15302687 4.27820307 0.87370318 H -5.26658838 3.94437709 3.02589191 H -2.48864722 0.81359444 3.97731928 H -6.69951881 1.78491779 5.75596587 H -6.66940063 2.69096089 4.23709995 H -6.31183207 0.95748786 4.23417986 H -3.49183043 3.71268654 6.01808266 H -4.98676658 4.33377578 5.30350684 H -5.05300030 3.39127046 6.80162509 H -4.64781729 0.94755169 6.80261889 H -4.18346511 0.07569254 5.33492541 H -3.04754667 1.20844026 6.10009947 H -5.80238779 2.34884551 -2.62758637 H -4.57675142 2.09272607 -0.54454901 H -1.21908237 4.14709540 -2.25498413 H -2.44766700 4.40155774 -4.34517566 H -6.99960094 3.42429657 -4.21222104 H -6.85501426 3.10237571 -5.94462434 H -6.33593604 1.87627962 -4.78063386 H -3.16193230 3.30683252 -6.22181309 H -4.06194712 1.81074298 -5.93085715 H -4.67656949 3.00962209 -7.08813218 H -4.12318474 5.55286426 -5.38760522 H -5.61985069 5.21196592 -6.26894813 H -5.67158327 5.57485089 -4.53105119 H -2.25232261 -4.68871010 1.09995421 H -4.52811168 -3.81250463 1.23330323 H -3.20065633 -0.10063813 -0.49102514 H -0.93930839 -0.98498735 -0.66973444 H -6.27751154 -2.67546238 1.95869242 H -7.48747040 -1.87364424 0.95659159 H -6.54746978 -3.20986082 0.28243440 H -4.74400706 0.64893073 1.14016918 H -6.45296851 0.32577888 1.48104173 H -5.17969379 -0.45837722 2.43565154 H -5.22623033 -0.07101713 -1.35376019 H -5.93560895 -1.66497119 -1.65542152 H -6.90261693 -0.38978753 -0.89102736 H -1.14686599 -7.49735765 -1.70600746 H -1.61884914 -5.12175532 -1.37114933 H 1.93489875 -4.75269418 1.02695227 H 2.41361242 -7.12560783 0.67378623 H 0.24903163 -10.76221676 -1.70070076 H -1.03224605 -9.68633252 -1.13543167 H -0.10398528 -9.28418803 -2.59941912 H 1.82650598 -9.23143117 1.28661868 H 0.10022887 -9.60837064 1.15541879 H 1.31067715 -10.73545632 0.51327439 H 3.16991695 -8.64236037 -0.83683141 H 2.62824762 -10.15730292 -1.57015113 H 2.35598525 -8.61813601 -2.40941936 Excited singlet state(S1) optimized geometry co-ordinates of TPPA-BQ C -1.07416226 6.41469974 -0.24424212 C 0.26602154 6.50563398 0.23855424 C 0.88745571 7.79823905 0.58205429 C 0.06547741 8.97235710 0.29295125 C -1.23994418 8.87661232 -0.25533830 C -1.88225740 7.59749106 -0.55414401 O -3.02789397 7.50956577 -1.03048477 O 2.02380314 7.86930396 1.07175130 N -1.64484989 5.20594813 -0.38399596 C -0.92051453 4.12695151 -0.16949109 C 0.47425884 4.22171882 0.11059417 N 1.01372483 5.40359727 0.36322798 C -0.11683311 11.38960121 0.30255628 C -1.41282009 11.29500358 -0.24262652 C -1.69421842 2.85382913 -0.17462853 C 1.40992424 3.07553197 0.10231443 C -1.43791711 1.81979459 0.73147796 C -2.22120956 0.67502482 0.73826076 C -3.28032337 0.52869120 -0.16528459 C -3.54288857 1.57093030 -1.06437910 C -2.76805997 2.72025316 -1.05984399 C 1.28091768 2.01174188 -0.79793405 C 2.18788844 0.96189644 -0.79212720 C 3.26164977 0.93954535 0.10649577 C 3.40261724 2.02132734 0.98729064 C 2.49932185 3.07281699 0.98118710 H -0.61677863 1.91321480 1.43427206 H -1.98512351 -0.12544084 1.43452815 H -4.38961023 1.50250037 -1.74255913 H -2.99707919 3.55356512 -1.71610649 H 0.46499479 2.00940076 -1.51461450 H 2.05282807 0.13626436 -1.48609269 H 4.25333350 2.05305487 1.66301842 H 2.63098200 3.92750239 1.63757729 C 0.60373598 10.24457039 0.56356083 C -1.95856915 10.05935708 -0.51409170 H 1.60519664 10.27847572 0.98212780 H 0.31221124 12.36552703 0.51551646 H -1.98090579 12.19901983 -0.44816558 H -2.95447956 9.94956979 -0.93266623 C -4.11550872 -0.68242291 -0.15924190 C -4.41143342 -1.35457770 1.04021846 C -4.64967379 -1.20095309 -1.35251563 C -5.20276862 -2.48675420 1.05543847 H -4.02063191 -0.96648876 1.97485862 C -5.44268712 -2.33215572 -1.35572673 H -4.42696789 -0.70495360 -2.29134907 C -5.72751487 -2.98539768 -0.14683630 H -5.41011938 -3.00247517 1.98771643 H -5.86315438 -2.70861577 -2.28285658 C 4.22190218 -0.17950753 0.11733405 C 4.59888733 -0.82821261 -1.06658868 C 4.79479706 -0.63302007 1.31346409 C 5.49489792 -1.88596714 -1.05960329 H 4.19321718 -0.48479179 -2.01409160 C 5.70694427 -1.67684799 1.33049094 H 4.51344613 -0.16090030 2.25062162 C 6.06559447 -2.32166847 0.14154309 H 5.77270941 -2.37376283 -1.98904123 H 6.14393286 -2.00608911 2.26832805 N 6.98924330 -3.38800583 0.15140585 C 7.96789682 -3.47556537 -0.85981229 C 6.94023953 -4.35271916 1.17575496 C 8.31601835 -4.71749155 -1.40448151 C 8.59918321 -2.31975751 -1.33469104 C 8.12114327 -4.87731241 1.71603738 C 5.70805903 -4.79822368 1.67064483 C 9.28486670 -4.79732721 -2.39674499 H 7.82182480 -5.61398365 -1.04280725 C 9.55365000 -2.40919678 -2.33989596 H 8.33428645 -1.35643657 -0.91003685 C 8.06486183 -5.83319612 2.72209165 H 9.07819118 -4.52744316 1.34185946 C 5.66396063 -5.74161972 2.68905112 H 4.79126604 -4.39606314 1.25082168 C 9.90676395 -3.64610022 -2.87449200 H 9.54445412 -5.76840625 -2.80968148 H 10.03497751 -1.50307375 -2.69738131 C 6.83890997 -6.26961950 3.21910124 H 8.99068839 -6.22797071 3.13171088 H 4.69958402 -6.07586051 3.06232035 H 10.65861073 -3.71196912 -3.65532472 H 6.80001115 -7.01107805 4.01161101 N -6.53843704 -4.13311623 -0.13945179 C -7.47955158 -4.31516427 0.88385213 C -6.40486503 -5.08873032 -1.15673296 C -7.71754455 -5.59932364 1.40001949 C -8.17728400 -3.20859605 1.39457447 C -7.54058344 -5.74288419 -1.66086338 C -5.13303430 -5.38341382 -1.67392141 C -8.64640588 -5.76666330 2.41413524 H -7.15161012 -6.44349624 1.02006251 C -9.10283560 -3.39323416 2.40866220 H -8.00302244 -2.22435294 0.97282230 C -7.39695775 -6.68197102 -2.66927075 H -8.52221803 -5.48607024 -1.27657265 C -5.00675258 -6.32509246 -2.68210730 H -4.25989942 -4.88879296 -1.26164472 C -9.34159355 -4.66850481 2.92178468 H -8.81862270 -6.75708969 2.82312531 H -9.65117589 -2.53928086 2.79291629 C -6.13383780 -6.97720319 -3.18314500 H -8.27691094 -7.17567530 -3.06901688 H -4.02184859 -6.56176603 -3.07145601 H -10.06716811 -4.80612414 3.71697086 H -6.02823053 -7.71290562 -3.97391886