27 S0 min SCS-MP2/cc-pVTZ N -1.2431151 0.7815440 -0.5844301 C -2.2932018 -0.0549745 -0.8971021 N -3.4964300 0.6100947 -1.0974122 C -3.6317351 1.9716642 -0.9947913 C -2.5856960 2.7645433 -0.6873968 C -1.2790716 2.1626978 -0.4583085 O -0.2669738 2.7979524 -0.1741884 H -0.3280474 0.3151219 -0.4285239 C 1.3507535 -1.8282094 -0.2772351 N 2.4021493 -2.6274447 -0.1305137 C 3.5000782 -1.9180559 0.1809360 C 3.5948070 -0.5396906 0.3426815 C 2.4073577 0.1993279 0.1603572 N 1.2916393 -0.4835469 -0.1524593 N 4.8822634 -0.1478512 0.6627617 C 5.5483677 -1.2846113 0.6914996 N 4.7733341 -2.3821013 0.4104748 N 2.3580400 1.5329011 0.2885304 H 0.4091037 -2.2988967 -0.5297113 H 6.5991353 -1.3774407 0.9108532 H 5.0671171 -3.3430089 0.3759021 H 3.2023209 2.0247769 0.5148778 H 1.4873940 2.0316720 0.1420136 O -2.1948869 -1.2630923 -0.9930422 H -4.6241044 2.3576427 -1.1757524 H -4.2801282 0.0236545 -1.3272636 H -2.6874711 3.8330314 -0.6059571 -- 27 S0 wB97X-D3/def2-SVP N 2.1533202833 0.0540933626 -0.0080063849 C 2.8423382681 1.2426987375 -0.0012908750 N 4.2259315831 1.0905782538 0.0093195783 C 4.8467818180 -0.1293582203 0.0142223363 C 4.1454689176 -1.2810469635 0.0084005036 C 2.6845768962 -1.2236230530 -0.0034125341 O 1.9587514737 -2.2070144323 -0.0082571934 H 1.0994318616 0.1378487043 -0.0145046096 C -1.1318857919 1.5428777103 -0.0095638534 N -2.4026129096 1.9015179206 -0.0032334306 C -3.2181740119 0.8404603556 0.0013360235 C -2.8454138009 -0.5018732043 -0.0002765397 C -1.4534371356 -0.7681677864 -0.0061733589 N -0.6313802023 0.2953500362 -0.0116167953 N -3.9476581936 -1.3278292819 0.0064761430 C -4.9598668422 -0.5087657383 0.0118219912 N -4.5883905528 0.8156523757 0.0091963769 N -0.9499078028 -2.0051005398 -0.0066069071 H -0.3768832726 2.3386199097 -0.0135103060 H -6.0097550791 -0.8046906180 0.0175652464 H -5.1933034330 1.6260636873 0.0123078368 H -1.5904280468 -2.7852702609 -0.0021449169 H 0.0644637483 -2.1559997582 -0.0095262581 O 2.3169537044 2.3324369787 -0.0040342068 H 5.9387077302 -0.1051560916 0.0238449051 H 4.7567065836 1.9526623873 0.0125378858 H 4.6279731419 -2.2565042477 0.0126791960 -- 27 S0 min wb97x-V/def2-SVP N 2.1462951566 0.0307071147 0.0435506724 C 2.8466059952 1.2162698481 0.0370792488 N 4.2315971416 1.0536516248 0.0645569762 C 4.8438281406 -0.1747555474 0.0973844996 C 4.1327557554 -1.3223545312 0.1047476665 C 2.6690573306 -1.2532427936 0.0760861003 O 1.9336768050 -2.2323051180 0.0809944162 H 1.0919438337 0.1232609874 0.0243797147 C -1.1298413093 1.5500317210 -0.0173670816 N -2.3992770076 1.9202697102 -0.0305520406 C -3.2237982869 0.8615032920 -0.0162763569 C -2.8608613711 -0.4841749533 0.0087692008 C -1.4690688836 -0.7617386566 0.0223224127 N -0.6365466396 0.2960328720 0.0067898726 N -3.9714534679 -1.3060222019 0.0184354847 C -4.9782161465 -0.4778755530 -0.0005869928 N -4.5970259991 0.8472074171 -0.0219529174 N -0.9753034809 -2.0055720428 0.0483976823 H -0.3668908651 2.3407341544 -0.0270945033 H -6.0322230946 -0.7660178698 -0.0008726488 H -5.1975963998 1.6628697174 -0.0389836133 H -1.6254791742 -2.7803536328 0.0594587765 H 0.0390012709 -2.1650348326 0.0586283621 O 2.3282275031 2.3118728164 0.0101533412 H 5.9375603810 -0.1588811874 0.1180387744 H 4.7697572254 1.9130238377 0.0576643616 H 4.6069589681 -2.3035500648 0.1314448630 --S1 27 S1 nPi* min SCS-ADC2/cc-pVTZ N -1.2225703 0.7469250 -0.9384776 C -2.3206188 -0.1010146 -0.8828885 N -3.5364613 0.5414612 -0.8685501 C -3.7185824 1.9306451 -0.7841346 C -2.5825458 2.7444942 -0.7756856 C -1.3751761 2.1245019 -0.8483928 O -0.1236898 2.7623570 -0.9005254 H -0.3061058 0.3316634 -0.7155027 C 1.3886034 -1.6725657 -0.5082757 N 2.4073042 -2.5130443 -0.3648315 C 3.4893746 -1.8802657 0.1135316 C 3.5976032 -0.5318305 0.4438333 C 2.4454717 0.2522408 0.2535563 N 1.3509377 -0.3456881 -0.2369054 N 4.8614529 -0.2167025 0.9092996 C 5.4998031 -1.3685496 0.8565931 N 4.7296877 -2.4037571 0.3883080 N 2.4098131 1.5631929 0.5766967 H 0.4603976 -2.0838386 -0.8842951 H 6.5271763 -1.5164414 1.1455087 H 5.0069546 -3.3626704 0.2661971 H 3.2758040 2.0183849 0.8018304 H 1.6213648 2.1203475 0.2937849 O -2.2010201 -1.3152822 -0.8636668 H -4.7318891 2.2914688 -0.7409007 H -4.3283016 -0.0770889 -0.8336166 H -2.6616978 3.8188771 -0.7358007 -- 27 S1 nPi* min wb97x-D3/def2-SVP N 2.1816063195 0.0959547238 -0.2963813603 C 2.8737177945 1.2573093047 0.0008982926 N 4.2005757250 1.0766490037 0.3049469778 C 4.8258879126 -0.1726688090 0.4188896281 C 4.1007650890 -1.3098627968 0.1557515212 C 2.7636522614 -1.1634584780 -0.2092393263 O 1.9488544655 -2.1362347730 -0.5840783442 H 1.1379473534 0.1595544407 -0.3175434757 C -1.0983789653 1.4761516271 -0.2496002567 N -2.3564010533 1.8719976366 -0.1981339929 C -3.1972249579 0.8457717051 -0.0317182715 C -2.8580080773 -0.5004627887 0.0888205565 C -1.4781911983 -0.8058442641 0.0228855114 N -0.6312177314 0.2171284438 -0.1558926182 N -3.9763320967 -1.2868050412 0.2533988579 C -4.9657643513 -0.4404948568 0.2319444886 N -4.5639387693 0.8638073468 0.0631816571 N -1.0161680096 -2.0593605246 0.1390693508 H -0.3254256129 2.2440374239 -0.3777948442 H -6.0197975261 -0.7013648200 0.3347344361 H -5.1484223329 1.6880255907 0.0166962499 H -1.6781588063 -2.8138919927 0.2467831076 H -0.0225586384 -2.2575918806 0.0701447100 O 2.3341904729 2.3430171934 -0.0110019637 H 5.8701028226 -0.1744301407 0.7224642322 H 4.7070380267 1.9270935337 0.5112104366 H 4.5493114725 -2.2999365004 0.2108326402 -- 27 S1 nPi* min wb97x-v/def2-SVP N 2.2067489251 0.0855302203 -0.2145509507 C 2.9135826353 1.2593286943 -0.0027812137 N 4.2652638104 1.0886668105 0.2159156548 C 4.9053163932 -0.1600602604 0.3002460669 C 4.1794394465 -1.3042327374 0.1083984277 C 2.8008328283 -1.1790106604 -0.1457698262 O 1.9895094688 -2.1631196966 -0.5081693674 H 1.1671162947 0.1478680489 -0.2102961097 C -1.1140404905 1.4687501007 -0.1584033894 N -2.3707824297 1.8786418804 -0.1492592704 C -3.2298672477 0.8559868841 -0.0332088806 C -2.9079957313 -0.4970392521 0.0759400779 C -1.5260487331 -0.8162794999 0.0598114804 N -0.6590691263 0.2007363990 -0.0670130319 N -4.0437851749 -1.2777607882 0.1800732802 C -5.0235945714 -0.4196277550 0.1342918949 N -4.6025318084 0.8874901529 0.0068623434 N -1.0835507301 -2.0816040183 0.1726213055 H -0.3306951148 2.2322883132 -0.2464804319 H -6.0840233649 -0.6711096483 0.1873108299 H -5.1776848710 1.7179530212 -0.0489550292 H -1.7583195895 -2.8305807436 0.2319098367 H -0.0926683951 -2.2930258170 0.1305318550 O 2.3746131836 2.3470656339 -0.0087438006 H 5.9681324069 -0.1491569466 0.5341116530 H 4.7828276501 1.9448349529 0.3621150427 H 4.6417666558 -2.2893136532 0.1447855379 --T1 27 T1 nPi* min. SCS-ADC2/cc-pVTZ N -1.2332283 0.8181689 -0.6684992 C -2.3242169 -0.0292988 -0.7938617 N -3.5604494 0.5977951 -0.9196725 C -3.7326943 1.9694188 -1.0967273 C -2.6260996 2.7455731 -0.4799451 C -1.2989679 2.1733485 -0.3934433 O -0.3029529 2.8143434 -0.0517163 H -0.3185612 0.3487824 -0.5318623 C 1.3458613 -1.8022472 -0.3245676 N 2.3855109 -2.6117228 -0.1530646 C 3.4890835 -1.9118500 0.1582770 C 3.5995153 -0.5319600 0.2980014 C 2.4243143 0.2177190 0.0881559 N 1.3032542 -0.4544739 -0.2249794 N 4.8869401 -0.1513304 0.6314224 C 5.5376227 -1.2959302 0.6883711 N 4.7528053 -2.3880481 0.4136410 N 2.3968002 1.5578420 0.1735670 H 0.4002162 -2.2659809 -0.5744665 H 6.5837794 -1.3985155 0.9247584 H 5.0345093 -3.3531485 0.4008016 H 3.2231854 2.0311660 0.4894018 H 1.5143863 2.0511753 0.1160709 O -2.2147452 -1.2400768 -0.8145381 H -4.2135356 2.3062796 -2.0099661 H -4.2987744 -0.0403762 -1.1724013 H -2.7904684 3.7011675 -0.0060673 -- 27 T1 PiPi* min. wb97xd3/def2-SVP N 2.1585027146 0.0491008226 -0.1188317548 C 2.8672930090 1.2181714167 0.0429061024 N 4.2567022848 1.0749310483 0.0577095201 C 4.9089363130 -0.0782603604 -0.3429474699 C 4.1287925089 -1.3031985003 -0.0023911162 C 2.6903754984 -1.2279857671 0.0062534435 O 1.9609054384 -2.2110566097 0.1201165821 H 1.1119845727 0.1422672286 -0.0742135451 C -1.1494455255 1.5490980362 0.0108785323 N -2.4206035130 1.9060247075 -0.0155095522 C -3.2343372831 0.8440298413 -0.0234280525 C -2.8594806489 -0.4978668138 -0.0053186641 C -1.4676078523 -0.7603494120 0.0264197720 N -0.6466343505 0.3032699684 0.0287690238 N -3.9603349748 -1.3255142032 -0.0182416393 C -4.9734632298 -0.5081882387 -0.0450378725 N -4.6042559771 0.8167657170 -0.0492560225 N -0.9598587170 -1.9960625632 0.0513616180 H -0.3975315582 2.3475013519 0.0209058439 H -6.0226694125 -0.8059612546 -0.0620447138 H -5.2105281222 1.6259670421 -0.0684960028 H -1.5949017643 -2.7806773604 0.0560010237 H 0.0526814221 -2.1383140881 0.1103662490 O 2.3492091278 2.3035237768 0.1666562906 H 5.9971254028 -0.0640562663 -0.3079047187 H 4.7550265133 1.9537260499 0.1503162733 H 4.5968974084 -2.2324997336 0.3248702064 --T2 27 T2 PiPi* min. SCS-ADC2/cc-pVTZ N -1.2621698 0.7708455 -0.5561474 C -2.3225243 -0.0474297 -0.8744216 N -3.5181202 0.6249574 -1.1102601 C -3.6721567 1.9887269 -1.0461114 C -2.5589771 2.7782622 -0.7211734 C -1.2855002 2.1593867 -0.4611781 O -0.2612875 2.7873138 -0.1703983 H -0.3597046 0.2949342 -0.3762153 C 1.3386314 -1.8208399 -0.2687459 N 2.4563512 -2.6358079 -0.1666427 C 3.5299626 -1.9363260 0.1464618 C 3.6135452 -0.5369229 0.3689008 C 2.3880422 0.1871877 0.2340816 N 1.2738708 -0.5070934 -0.0883298 N 4.8608137 -0.1362893 0.6688767 C 5.5941280 -1.2882913 0.6418652 N 4.8169407 -2.3807157 0.3315157 N 2.3219888 1.5195209 0.4471146 H 0.4140161 -2.3172794 -0.5267751 H 6.6486428 -1.3553614 0.8374821 H 5.1193377 -3.3361449 0.2497588 H 3.1845900 2.0182786 0.5737274 H 1.4660313 2.0238147 0.2371613 O -2.2480118 -1.2594608 -0.9500452 H -4.6520323 2.3850466 -1.2514605 H -4.2933641 0.0266879 -1.3429628 H -2.6299536 3.8508197 -0.6593886 -- 27 T2 wb97x-D3/def2-SVP N 2.1645751542 0.0707233785 -0.0853632677 C 2.8914714929 1.2426298058 -0.0677049999 N 4.2476278017 1.0758399562 0.1183330022 C 4.8606227094 -0.1647281775 0.3154228670 C 4.1327428903 -1.3090701632 0.2386676030 C 2.7257794078 -1.2021354320 0.0523810685 O 1.9875231600 -2.1138487225 -0.5701715803 H 1.1206434850 0.1553425073 -0.1016428954 C -1.1131680125 1.4970422280 -0.0894224774 N -2.3736858410 1.8874789907 -0.0536509297 C -3.2158169001 0.8511328986 0.0157107066 C -2.8765984601 -0.5002184490 0.0501635394 C -1.4943868759 -0.7990897027 0.0078560593 N -0.6453992092 0.2356609550 -0.0617649649 N -3.9975699838 -1.2971242651 0.1178312308 C -4.9883273804 -0.4521808817 0.1249725548 N -4.5851146027 0.8612601815 0.0654889330 N -1.0296435445 -2.0563507522 0.0393843701 H -0.3390507190 2.2721080964 -0.1502203112 H -6.0444219212 -0.7208049910 0.1719479588 H -5.1703520844 1.6861965868 0.0585697789 H -1.6913360439 -2.8185997578 0.0561458226 H -0.0350954067 -2.2439161531 -0.0507814746 O 2.3692752037 2.3321416514 -0.1689043929 H 5.9226819226 -0.1437231343 0.5577510638 H 4.7827782119 1.9321540874 0.1622419163 H 4.6003239961 -2.2878125417 0.3385057825 --Fig5 27 MECP T2/T1 SCS-MP2/SCS-ADC2/cc-pVTZ N -1.22382390 0.74682992 -0.93682441 C -2.31909380 -0.10093667 -0.88162398 N -3.53715617 0.54168655 -0.86770820 C -3.72172590 1.92814580 -0.78772207 C -2.57504111 2.74363838 -0.77677949 C -1.36486049 2.12675058 -0.84655984 O -0.13462256 2.76391869 -0.89910088 H -0.30649539 0.33242970 -0.71812657 C 1.38870216 -1.67255296 -0.50814072 N 2.40741786 -2.51320290 -0.36491901 C 3.48939443 -1.88027907 0.11349828 C 3.59752022 -0.53178426 0.44377187 C 2.44527872 0.25235352 0.25332918 N 1.35067676 -0.34601913 -0.23647429 N 4.86140582 -0.21674098 0.90925396 C 5.49980996 -1.36853337 0.85659392 N 4.72969165 -2.40376319 0.38834528 N 2.40941893 1.56308131 0.57732250 H 0.46054974 -2.08387560 -0.88426159 H 6.52720189 -1.51643587 1.14551742 H 5.00695531 -3.36266348 0.26619769 H 3.27564060 2.01836081 0.80172545 H 1.62181462 2.12026541 0.29216903 O -2.20318048 -1.31555529 -0.86356502 H -4.73450615 2.29139666 -0.74009921 H -4.32925770 -0.07716008 -0.83399499 H -2.65684420 3.81771820 -0.73400415 --EDPT 27 S1 PiPi* min after proton transfer N 4.7873084 -2.4224287 0.4125611 C 3.5122051 -1.9612970 0.1805748 C 3.6180860 -0.5574586 0.3448135 N 4.8904760 -0.1807243 0.6604138 C 5.5535659 -1.3322082 0.6894317 C 2.4281993 0.1764913 0.1588888 N 1.3072808 -0.5218337 -0.1559196 C 1.3407469 -1.8395343 -0.2811518 N 2.4295512 -2.6415078 -0.1241350 N 2.3024041 1.4998389 0.2644113 N -1.2078323 0.8850692 -0.5676645 C -2.2132652 -0.0008238 -0.8762157 N -3.4326264 0.5808117 -1.0867304 C -3.6852663 1.9664093 -1.0054526 C -2.6156005 2.8088439 -0.6869084 C -1.3836203 2.2714281 -0.4691912 O -2.0115305 -1.2157937 -0.9520134 O -0.2803461 3.0045433 -0.1548127 H -0.2976048 0.4512453 -0.4102111 H 0.4054408 -2.3198216 -0.5336535 H 6.6043946 -1.4215224 0.9098682 H 5.0853765 -3.3849372 0.3808502 H 3.2109436 1.9078226 0.5037035 H 0.4957294 2.4279595 -0.0398956 H -4.6948767 2.2895926 -1.1947701 H -4.1704418 -0.0645523 -1.3128018 H -2.7561915 3.8765937 -0.6123237 -- 27 MECP S1PiPi*/S0 SCS-MP2/SCS-ADC2/cc-pVTZ after proton transfer N -1.289350 0.959100 -0.612460 C -2.276730 0.037110 -0.880920 N -3.516130 0.576610 -1.068180 C -3.789860 1.978880 -1.156990 C -2.747560 2.851810 -0.738690 C -1.522170 2.347680 -0.488620 O -0.424970 3.109410 -0.159380 H -0.385230 0.559240 -0.415800 C 1.408580 -1.817710 -0.262770 N 2.488510 -2.655490 -0.113300 C 3.588920 -2.015500 0.191320 C 3.727240 -0.611590 0.363230 C 2.559310 0.148070 0.187170 N 1.408340 -0.504300 -0.127930 N 5.013080 -0.264450 0.678400 C 5.646150 -1.428080 0.699180 N 4.856890 -2.506140 0.418370 N 2.495460 1.480230 0.309540 H 0.466280 -2.282700 -0.515450 H 6.695800 -1.539680 0.917010 H 5.139010 -3.471180 0.382710 H 3.429880 1.831130 0.545430 H 0.342310 2.541170 -0.042080 O -2.030960 -1.172210 -0.934770 H -4.835030 2.250430 -1.107480 H -4.213470 -0.087530 -1.356600 H -2.919210 3.914840 -0.653630 --C2-oop_A 27 S1 PiPi* min C2_oop_A N -1.280045 0.729402 -0.600611 C -2.371356 -0.022059 -0.987728 N -3.549997 0.711292 -1.081244 C -3.626112 2.054357 -0.820883 C -2.540097 2.763393 -0.451276 C -1.259162 2.084564 -0.327054 O -0.214459 2.653585 -0.003696 H -0.378353 0.209487 -0.508075 C 1.463446 -1.892570 -0.718168 N 2.402926 -2.640957 0.121434 C 3.534980 -1.987059 0.170230 C 3.636508 -0.593202 -0.093762 C 2.354675 0.102096 -0.142596 N 1.217306 -0.572452 -0.337603 N 4.828968 -0.088524 0.362248 C 5.483127 -1.143358 0.815148 N 4.742195 -2.299569 0.771855 N 2.337299 1.409574 0.068798 H 0.659662 -2.462824 -1.162523 H 6.499460 -1.133159 1.172505 H 5.039200 -3.216048 1.059937 H 3.217539 1.877713 0.211874 H 1.449107 1.918641 0.067174 O -2.329375 -1.211199 -1.229140 H -4.604180 2.498864 -0.932358 H -4.361134 0.186957 -1.360887 H -2.592009 3.818875 -0.246849 -- 27 MECP S1PiPi*/S0 C2_oop_A N -1.2877497 0.7328997 -0.5822966 C -2.3746066 -0.0166031 -0.9829093 N -3.5539059 0.7152110 -1.0870025 C -3.6345029 2.0580122 -0.8259632 C -2.5513948 2.7682375 -0.4542454 C -1.2688059 2.0918973 -0.3175907 O -0.2331084 2.6691559 0.0100925 H -0.3941656 0.2002957 -0.4514597 C 1.6291176 -1.8528388 -0.7404715 N 2.3014001 -2.6414853 0.3406137 C 3.4663481 -2.0414552 0.2657031 C 3.5506379 -0.6589110 -0.0957855 C 2.2481649 0.1088946 -0.1294417 N 1.1577735 -0.5769317 -0.2292645 N 4.7664132 -0.1377598 0.2044360 C 5.4433242 -1.1663222 0.7190377 N 4.7128383 -2.2990730 0.8430225 N 2.3501293 1.4186002 0.1138726 H 1.0435222 -2.4241592 -1.4499549 H 6.4761314 -1.1156778 1.0249946 H 5.0531489 -3.1981234 1.1423956 H 3.2656189 1.8270064 0.1661238 H 1.5063826 1.9880411 0.1200452 O -2.3339039 -1.2060065 -1.2278212 H -4.6131064 2.5004292 -0.9387965 H -4.3621892 0.1879701 -1.3678886 H -2.6033928 3.8245159 -0.2526954 --C2-2-oop_A 27 S1 PiPi* min C2-2-oop_A C 0.2040481 2.2150070 -0.2757204 N 1.0388992 2.9414668 0.6371378 C 2.2769409 2.5136620 0.3428885 C 2.5308726 1.2061698 -0.0922709 C 1.3765056 0.2816478 -0.1781892 N 0.1781875 0.7810765 -0.1102978 N 3.5194034 2.9989822 0.7139881 C 4.4182500 2.0186423 0.4416835 N 3.8553726 0.9022354 -0.0211931 H 5.4771179 2.1546161 0.5862146 N 1.6496337 -1.0318587 -0.2151974 H 0.3723533 2.5199098 -1.3160360 H 0.8879180 -1.7016876 -0.1655620 H 2.6084815 -1.3229014 -0.1646778 H 3.7179737 3.9238097 1.0576077 C -3.4176143 -0.2998994 -0.1449815 N -4.4700297 -1.2112846 -0.1334587 C -4.2950509 -2.5697670 -0.0993666 C -3.0647958 -3.1197534 -0.0746387 C -1.8950385 -2.2517490 -0.0845408 N -2.1699522 -0.8931490 -0.1147473 O -0.7390275 -2.6703465 -0.0677839 O -3.6057343 0.8978582 -0.1786839 H -5.3885453 -0.8031373 -0.1544947 H -1.3587438 -0.2432433 -0.1155261 H -5.1999651 -3.1595446 -0.0942714 H -2.9182627 -4.1857989 -0.0486719 -- 27 MECP S1PiPi*/S0 C2-2-oop_A C 0.25837515 2.12930241 -0.48909366 N 1.01059462 2.97618597 0.37071955 C 2.26430953 2.52254769 0.22995004 C 2.55304637 1.17835519 -0.05445451 C 1.41434445 0.24140801 -0.12170970 N 0.20881331 0.73517542 -0.18678246 N 3.47294358 3.05289824 0.64104799 C 4.39118537 2.05200457 0.55355932 N 3.86970528 0.89454362 0.16052124 H 5.43161751 2.20533854 0.78885700 N 1.68324233 -1.06707259 0.01850634 H 0.37004108 2.36223020 -1.55393522 H 0.92862376 -1.73665520 -0.09623753 H 2.64228822 -1.35676354 -0.06715911 H 3.63738503 4.00396332 0.93038902 C -3.40210755 -0.28794792 0.05859497 N -4.46438973 -1.18619235 0.02053256 C -4.30610387 -2.53868631 -0.13476668 C -3.08466641 -3.09705445 -0.25435599 C -1.90465717 -2.24348487 -0.21417306 N -2.16537204 -0.89030850 -0.06287036 O -0.75229911 -2.66262923 -0.30434824 O -3.57253904 0.90642707 0.18802987 H -5.37667928 -0.77260898 0.10758613 H -1.34612494 -0.25418238 -0.07113900 H -5.21808362 -3.11720349 -0.15177218 H -2.95429482 -4.15862745 -0.37628635 --C6-oop_A 27 S1 PiPi* min C6-oop_A N -1.3697033 0.5695960 -0.5196905 C -2.5483416 0.0389193 -0.0316554 N -3.6677339 0.8138956 -0.3154653 C -3.6171804 1.9841016 -1.0289037 C -2.4538979 2.4688253 -1.5057482 C -1.2184497 1.7370987 -1.2571716 O -0.1169715 2.1015794 -1.6570857 H -0.5117756 0.0234225 -0.3247227 C 1.5012323 -1.7467989 -0.9950765 N 2.7554346 -2.3041508 -1.2264268 C 3.6882398 -1.7297400 -0.4708304 C 3.5209327 -0.6486222 0.4296119 C 2.2621191 0.1218388 0.1707706 N 1.1754808 -0.7568372 -0.2167419 N 4.5598651 -0.5290898 1.2681251 C 5.3975552 -1.5189517 0.9017673 N 4.9165119 -2.2652363 -0.1194859 N 2.5167905 1.0540360 -0.8248316 H 0.6894620 -2.3051053 -1.4495702 H 6.3506053 -1.7106780 1.3640858 H 5.3366148 -3.0869843 -0.5219298 H 3.2689249 1.6989572 -0.6318373 H 1.6911462 1.4509538 -1.2718258 O -2.6228188 -1.0031395 0.5863689 H -4.5638501 2.4818123 -1.1795778 H -4.5391446 0.4506572 0.0302260 H -2.4077679 3.3860605 -2.0671483 -- 27 MECP S1PiPi*/S0 C6-oop_A N -1.37212901 0.56669189 -0.51930636 C -2.55102132 0.03788039 -0.03115970 N -3.66937202 0.81396028 -0.31532779 C -3.61718947 1.98446299 -1.02868466 C -2.45333174 2.46813747 -1.50479513 C -1.21737076 1.73543001 -1.25618876 O -0.11614268 2.09756622 -1.65489005 H -0.51758558 0.02139886 -0.31097689 C 1.49596392 -1.71113633 -0.98250966 N 2.76552661 -2.25180293 -1.23629647 C 3.70586272 -1.66702348 -0.50929361 C 3.52091208 -0.62264846 0.44669555 C 2.24968312 0.14245551 0.21506489 N 1.15943031 -0.78001784 -0.15042652 N 4.53716238 -0.55206341 1.30508730 C 5.38577321 -1.52880303 0.90938947 N 4.92169596 -2.23117556 -0.14347399 N 2.55436122 0.96578059 -0.88026045 H 0.69597481 -2.27140357 -1.45674317 H 6.33507794 -1.72954746 1.37657011 H 5.32889480 -3.06006604 -0.54514679 H 3.26117357 1.65155273 -0.65197841 H 1.72803121 1.38147784 -1.31078678 O -2.62676483 -1.00388632 0.58691673 H -4.56354198 2.48255893 -1.18018473 H -4.54095666 0.45131224 0.03031179 H -2.40683791 3.38532866 -2.06637570 --C6-oop_U 27 S1 nPi* min = C6-oop_U SCS-ADC2/cc-pVTZ N -1.2225703 0.7469250 -0.9384776 C -2.3206188 -0.1010146 -0.8828885 N -3.5364613 0.5414612 -0.8685501 C -3.7185824 1.9306451 -0.7841346 C -2.5825458 2.7444942 -0.7756856 C -1.3751761 2.1245019 -0.8483928 O -0.1236898 2.7623570 -0.9005254 H -0.3061058 0.3316634 -0.7155027 C 1.3886034 -1.6725657 -0.5082757 N 2.4073042 -2.5130443 -0.3648315 C 3.4893746 -1.8802657 0.1135316 C 3.5976032 -0.5318305 0.4438333 C 2.4454717 0.2522408 0.2535563 N 1.3509377 -0.3456881 -0.2369054 N 4.8614529 -0.2167025 0.9092996 C 5.4998031 -1.3685496 0.8565931 N 4.7296877 -2.4037571 0.3883080 N 2.4098131 1.5631929 0.5766967 H 0.4603976 -2.0838386 -0.8842951 H 6.5271763 -1.5164414 1.1455087 H 5.0069546 -3.3626704 0.2661971 H 3.2758040 2.0183849 0.8018304 H 1.6213648 2.1203475 0.2937849 O -2.2010201 -1.3152822 -0.8636668 H -4.7318891 2.2914688 -0.7409007 H -4.3283016 -0.0770889 -0.8336166 H -2.6616978 3.8188771 -0.7358007 -- 27 MECP S1nPi*/S0 C6-oop_U N -1.18373 0.74374 -1.03536 C -2.30176 -0.10261 -0.92911 N -3.51200 0.52779 -0.84526 C -3.78545 1.87569 -0.44502 C -2.52021 2.75787 -0.65638 C -1.46788 2.10127 -0.89778 O -0.11138 2.69405 -1.21037 H -0.35026 0.37141 -0.55344 C 1.36338 -1.64107 -0.50096 N 2.38320 -2.48499 -0.38436 C 3.47045 -1.86798 0.10072 C 3.58900 -0.52413 0.44514 C 2.43901 0.26401 0.28259 N 1.33477 -0.32040 -0.19383 N 4.85408 -0.22011 0.90992 C 5.48426 -1.37559 0.84743 N 4.70766 -2.40124 0.36939 N 2.41453 1.57389 0.62213 H 0.43150 -2.03901 -0.88362 H 6.50984 -1.53137 1.13802 H 4.97784 -3.36203 0.24481 H 3.28527 2.02553 0.83400 H 1.63267 2.13554 0.33730 O -2.15878 -1.31552 -0.92403 H -4.65643 2.27499 -0.96363 H -4.27266 -0.13179 -0.78820 H -2.59385 3.82988 -0.75342 ----C5-oop_U 27 MECP S1PiPi*/S0 C5-oop_U N -1.28999299 0.89158757 -0.37111561 C -2.40267316 0.08508249 -0.51631214 N -3.61715782 0.77184378 -0.80748399 C -3.62189039 2.13170056 -0.76465308 C -2.43265874 2.74015753 -1.36624798 C -1.15808743 2.19632813 -0.87642523 O -0.05807020 2.71479393 -0.97446641 H -0.40939146 0.37855661 -0.18665874 O -2.39885672 -1.11331511 -0.33860557 H -4.42222436 2.65298113 -0.25301496 H -2.43844201 2.70959515 -2.45767267 H -4.43726893 0.22163668 -0.58709191 C 1.31890820 -1.82879020 -0.22335301 N 2.37601471 -2.62713695 -0.11065134 C 3.47441438 -1.92531335 0.21158266 C 3.56238771 -0.55050152 0.40854787 C 2.37765236 0.18855457 0.22835165 N 1.25564616 -0.48664459 -0.07188362 N 4.85457825 -0.15602008 0.70555619 C 5.52925818 -1.28733500 0.68852196 N 4.75675043 -2.38446571 0.39766175 N 2.33557471 1.53073330 0.36607946 H 0.37860287 -2.30120994 -0.47647273 H 6.58619975 -1.37510122 0.87769022 H 5.06112279 -3.33970629 0.32313401 H 3.22481013 1.99880628 0.40372753 H 1.55779459 2.02087265 -0.06194586 --conformers 27 S0 H:S SCS-MP2/cc-pVTZ N -2.0658530 1.8940653 -0.7858709 C -0.8620007 1.2303559 -0.6909421 N -0.9773211 -0.1065946 -0.4059017 C -2.1922719 -0.7168813 -0.2205335 C -3.3637586 -0.0541383 -0.3121476 C -3.3600421 1.3694530 -0.6207220 O -4.3364389 2.0864249 -0.7354514 H -2.0057068 2.8803142 -0.9938347 C 5.3011526 -1.3852328 0.8083373 N 4.8229293 -2.6007246 0.5385351 C 3.5320530 -2.5282599 0.1919398 C 2.7394906 -1.3860731 0.1043735 C 3.3794525 -0.1595298 0.4001071 N 4.6731036 -0.1979876 0.7584233 N 1.4450691 -1.7137612 -0.2758454 C 1.4741679 -3.0268891 -0.4176961 N 2.6971865 -3.5686844 -0.1512641 N 2.7554863 1.0312675 0.3670312 H 6.3411709 -1.3416990 1.1046234 H 0.6345583 -3.6338769 -0.7134097 H 2.9541904 -4.5400864 -0.1940355 H 1.8651359 1.1587278 -0.0992137 H 3.3424311 1.8375676 0.4915341 O 0.2141697 1.7937817 -0.8477149 H -2.1425011 -1.7717578 0.0079359 H -0.1056861 -0.6488850 -0.3569522 H -4.3085385 -0.5476732 -0.1611344 -- 27 S0 S:W SCS-MP2/cc-pVTZ N 2.0931708 -0.2536174 0.0007319 C 2.4464174 1.0660347 0.0027549 N 3.8072720 1.2956950 0.0028521 C 4.7423340 0.2844951 0.0007517 C 4.3761959 -1.0106008 -0.0018745 C 2.9575060 -1.3604402 -0.0023522 O 2.5132763 -2.4937470 -0.0051657 H 1.0789400 -0.4643643 0.0017472 C -1.4728695 -1.8216849 -0.0074160 N -0.7627783 -0.6922309 0.0023025 C -1.5535248 0.3947459 0.0005195 C -2.9462334 0.3972925 -0.0051194 C -3.5697065 -0.8629578 -0.0074173 N -2.8098669 -1.9662458 -0.0147790 N -3.4443604 1.6864586 -0.0151353 C -2.3523236 2.4307970 -0.0130157 N -1.1860315 1.7129720 -0.0026192 N -4.9198597 -0.9959141 0.0349597 H -0.8988148 -2.7388702 -0.0119507 H -2.3482129 3.5081871 -0.0190855 H -0.2207585 2.0386635 -0.0002142 H -5.4726900 -0.1873651 -0.1880270 H -5.2916515 -1.9017069 -0.1895761 O 1.6478950 1.9994905 0.0043292 H 5.7735831 0.6045284 0.0012787 H 4.0834845 2.2622508 0.0047541 H 5.1035593 -1.8044217 -0.0036765 -- 27 S0 W:S SCS-MP2/cc-pVTZ N -3.8932712 -0.9284701 0.0069356 C -2.5160583 -0.8975593 0.0053109 N -1.9793991 0.3639460 -0.0031709 C -2.7597701 1.4927352 -0.0097010 C -4.1084336 1.4491982 -0.0080254 C -4.7842561 0.1595907 0.0010612 O -5.9867815 -0.0277585 0.0037174 H -4.3095231 -1.8483342 0.0127913 C 1.5463085 1.7153625 0.0039482 N 2.8475608 1.9754210 0.0070322 C 3.5588548 0.8341481 0.0037044 C 3.0598522 -0.4632630 -0.0026239 C 1.6555700 -0.6061854 -0.0061347 N 0.9139978 0.5201383 -0.0024201 N 4.0741637 -1.4023210 -0.0040433 C 5.1689714 -0.6687818 0.0014364 N 4.9238814 0.6820884 0.0061992 N 1.0614680 -1.8048454 -0.0144148 H 0.8916965 2.5782974 0.0072728 H 6.1728330 -1.0598963 0.0023488 H 5.6026655 1.4239886 0.0108380 H 1.6440631 -2.6220742 -0.0081336 H 0.0496212 -1.8917219 -0.0047177 O -1.8388419 -1.9200606 0.0112386 H -2.2130657 2.4246006 -0.0162417 H -0.9496239 0.4335884 -0.0039084 H -4.7046904 2.3455530 -0.0133191 -- 27 S0 S:S SCS-MP2/cc-pVTZ N 4.1225109 -7.2177834 -0.1622740 C 3.9839976 -5.8531343 -0.0634703 N 2.7084069 -5.3979099 -0.2637444 C 1.6622797 -6.2451907 -0.5391656 C 1.8104146 -7.5824603 -0.6335734 C 3.1265080 -8.1735061 -0.4385740 O 3.4065259 -9.3558270 -0.4939216 H 5.0562976 -7.5738894 -0.0176795 C 1.2605689 -1.7090453 -0.2103762 N 2.3071471 -2.5275882 -0.0752431 C 3.4324804 -1.8468395 0.2184725 C 3.5364691 -0.4659180 0.3760525 C 2.3527812 0.2744408 0.2127170 N 1.2175931 -0.3726830 -0.0885929 N 4.8332265 -0.0909998 0.6653654 C 5.4823231 -1.2421360 0.6789279 N 4.6954281 -2.3322369 0.4186570 N 2.3174629 1.6169099 0.3829397 H 0.3167208 -2.1806105 -0.4525305 H 6.5367851 -1.3465134 0.8738639 H 4.9551631 -3.3199931 0.3702523 H 3.1909902 2.1116191 0.4106131 H 1.4976166 2.1012497 0.0642721 O 4.9398145 -5.1212576 0.1849277 H 0.7082438 -5.7569227 -0.6747522 H 2.5417286 -4.3830086 -0.2031149 H 0.9789659 -8.2311748 -0.8502295 -- 27 S0 H:W trans SCS-MP2/cc-pVTZ N 2.0413780 0.1128062 0.0108027 C 2.4145742 -1.2037413 0.0134759 N 3.7828157 -1.4054846 0.0184698 C 4.6929920 -0.3734815 0.0210961 C 4.3008286 0.9154279 0.0187288 C 2.8756322 1.2329475 0.0133536 O 2.4047151 2.3598970 0.0111467 H 1.0214113 0.2935433 0.0074440 C -4.5042373 -0.6124575 0.0090921 N -4.3073448 0.7069942 0.0097249 C -2.9966207 0.9855166 0.0081534 C -1.9446699 0.0744303 0.0060115 C -2.2941384 -1.2934849 0.0054007 N -3.5993331 -1.6086929 0.0071255 N -0.7267552 0.7299618 0.0049437 C -1.0413601 2.0118404 0.0064696 N -2.3912161 2.2236025 0.0083572 N -1.3842069 -2.2821795 0.0023415 H -5.5376061 -0.9345196 0.0103884 H -0.3180608 2.8111290 0.0063985 H -2.8639003 3.1110540 0.0097183 H -0.3887137 -2.1093577 0.0058521 H -1.7260255 -3.2254707 0.0058327 O 1.6237984 -2.1380353 0.0116434 H 5.7315121 -0.6695163 0.0251604 H 4.0819104 -2.3652940 0.0206117 H 5.0130722 1.7228019 0.0208228 -- 27 S0 H:W cis SCS-MP2/cc-pVTZ N 2.0355926 -0.0667986 0.0024124 C 2.8460468 -1.1787286 0.0048996 N 4.2013269 -0.8811390 -0.0012286 C 4.6900440 0.4024692 -0.0094048 C 3.8701953 1.4726819 -0.0119605 C 2.4280211 1.2645584 -0.0061261 O 1.5941149 2.1642850 -0.0083073 H 1.0175489 -0.2586104 0.0061642 C -4.5078570 0.6063704 -0.0083777 N -4.3075731 -0.7126623 -0.0019342 C -2.9960141 -0.9870997 0.0034277 C -1.9461903 -0.0736121 0.0027894 C -2.2992335 1.2938721 -0.0042152 N -3.6058892 1.6048307 -0.0098625 N -0.7264562 -0.7266410 0.0093211 C -1.0387250 -2.0091520 0.0137515 N -2.3880030 -2.2239507 0.0105911 N -1.3929187 2.2847345 -0.0047554 H -5.5421309 0.9255923 -0.0131687 H -0.3149374 -2.8078369 0.0190847 H -2.8591277 -3.1122053 0.0128484 H -0.3958544 2.1160713 -0.0050119 H -1.7380971 3.2268950 -0.0131003 O 2.4292630 -2.3232587 0.0118513 H 5.7663678 0.4914258 -0.0136006 H 4.8195716 -1.6740265 0.0002956 H 4.2516808 2.4792563 -0.0184094 -- 27 S0 W:W trans SCS-MP2/cc-pVTZ N -1.4424379 0.5843231 -0.6291462 C -1.4957900 1.9467465 -0.5199366 N -2.7476353 2.4895524 -0.7421436 C -3.8528742 1.7285093 -1.0485688 C -3.7784257 0.3880306 -1.1516409 C -2.4982924 -0.2823350 -0.9348049 O -2.3164255 -1.4860617 -1.0030624 H -0.5117912 0.1527150 -0.4670554 C 1.2371767 -1.9132166 -0.2937638 N 2.3121880 -2.6800857 -0.1453484 C 3.3910353 -1.9365813 0.1520636 C 3.4472820 -0.5544221 0.2997109 C 2.2379521 0.1476716 0.1174878 N 1.1409015 -0.5693973 -0.1816740 N 4.7250142 -0.1226158 0.6071188 C 5.4236707 -1.2395447 0.6422130 N 4.6786510 -2.3615071 0.3774489 N 2.1515053 1.4812881 0.2339702 H 0.3076436 -2.4122996 -0.5365663 H 6.4781613 -1.3000253 0.8549194 H 4.9997205 -3.3139047 0.3503110 H 2.9835854 1.9998097 0.4451447 H 1.2682634 1.9535566 0.0823224 O -0.5312658 2.6528552 -0.2491181 H -4.7699938 2.2787513 -1.1978385 H -2.8068002 3.4901449 -0.6661459 H -4.6412710 -0.2096982 -1.3912949 -- 27 S0 W:W cis SCS-MP2/cc-pVTZ N -1.2430957 0.7813147 -0.5834774 C -2.2928985 -0.0556363 -0.8955634 N -3.4960389 0.6091534 -1.0974728 C -3.6313772 1.9709289 -0.9970772 C -2.5854987 2.7643139 -0.6903760 C -1.2790516 2.1626738 -0.4596641 O -0.2669724 2.7980317 -0.1756899 H -0.3279654 0.3153367 -0.4260052 C 1.3496880 -1.8269543 -0.2759041 N 2.4010761 -2.6264823 -0.1308808 C 3.4994030 -1.9177533 0.1804740 C 3.5944758 -0.5396090 0.3441538 C 2.4068874 0.1997925 0.1640704 N 1.2909269 -0.4824376 -0.1490486 N 4.8824468 -0.1483490 0.6628993 C 5.5485676 -1.2851571 0.6889084 N 4.7729790 -2.3822008 0.4075332 N 2.3580776 1.5331563 0.2950963 H 0.4078810 -2.2969658 -0.5290718 H 6.5997082 -1.3783375 0.9064106 H 5.0667536 -3.3430461 0.3712412 H 3.2036568 2.0246549 0.5174412 H 1.4887203 2.0331777 0.1452932 O -2.1946367 -1.2639349 -0.9897563 H -4.6236799 2.3565880 -1.1791896 H -4.2796876 0.0225131 -1.3269729 H -2.6873426 3.8329285 -0.6105704 -- 27 S0 S:CH SCS-MP2/cc-pVTZ N 4.0199848 -7.3433303 -0.0742468 C 3.1080493 -8.3546559 -0.3382126 N 1.8308729 -7.8759877 -0.5689403 C 1.5033881 -6.5407996 -0.5395522 C 2.4142980 -5.5807567 -0.2796468 C 3.7887630 -5.9717092 -0.0216018 O 4.7200860 -5.2112428 0.2287824 H 4.9665109 -7.6491640 0.1008849 C 1.1157837 -1.2318802 -0.2380365 N 2.0193724 -2.2040326 -0.1127436 C 3.2286086 -1.7068115 0.2046342 C 3.5419302 -0.3605421 0.3942667 C 2.4874402 0.5550384 0.2379130 N 1.2731297 0.0978824 -0.0877183 N 4.8779896 -0.1903320 0.7008209 C 5.3446612 -1.4264270 0.6938876 N 4.4061157 -2.3801256 0.4046558 N 2.6578192 1.8885836 0.4473079 H 0.1134610 -1.5470082 -0.4988451 H 6.3692511 -1.6936676 0.8938321 H 4.5482255 -3.3895070 0.3459088 H 3.6018362 2.2331830 0.4431340 H 1.9396902 2.4909609 0.0853158 O 3.3994042 -9.5310533 -0.3638777 H 0.4666410 -6.3137702 -0.7388088 H 1.1365468 -8.5769725 -0.7645103 H 2.1448996 -4.5342143 -0.2597665