"Dimer radical cations of Indole and Indole-3-carbinol. Localized and delocalized radical cations of Diindolylmethane." Anna Bloch-Mechkour, Thomas Bally, Andrzej Marcinek ========================================================== SUPPORTING INFORMATION ========================================================== All stationary points listed below were located and characterized by B2-PLYP-D/cc-pVDZ, with BSSE correction -for dimer radical cations of indole and indole-3-carbinol. The charge and multiplicity are indicated in the line above the cartesian coordinates. ------------------------------------------------------- indole neutral ------------------------------------------------------- 0,1 C 0.00000000 0.71750800 0.00000000 C -0.49878600 -0.61949300 0.00000000 C -1.93545100 -0.52945700 0.00000000 C -2.25368200 0.81032500 0.00000000 C 0.42238200 -1.68801300 0.00000000 C 1.78649800 -1.40492800 0.00000000 C 2.25768600 -0.07005000 0.00000000 C 1.37354900 1.00801500 0.00000000 N -1.09171500 1.56130000 0.00000000 H 0.06878800 -2.72176400 0.00000000 H 2.50833400 -2.22440200 0.00000000 H 3.33315600 0.11935900 0.00000000 H 1.73752900 2.03821200 0.00000000 H -3.22477100 1.29954100 0.00000000 H -2.64432500 -1.35360000 0.00000000 H -1.04988300 2.57012200 0.00000000 B2-PLYP-D=-363.4599281 ------------------------------------------------------- indole radical ------------------------------------------------------- 1,2 C 0.00000000 0.71896300 0.00000000 C -0.48936600 -0.62043300 0.00000000 C -1.90232200 -0.55233000 0.00000000 C -2.24627500 0.83194200 0.00000000 C 0.43244900 -1.69621700 0.00000000 C 1.80518200 -1.40381700 0.00000000 C 2.25097200 -0.08014400 0.00000000 C 1.34394100 1.02332500 0.00000000 N -1.12490900 1.56296700 0.00000000 H 0.07931900 -2.72915300 0.00000000 H 2.53174500 -2.21657100 0.00000000 H 3.32242100 0.12737500 0.00000000 H 1.71657700 2.04907900 0.00000000 H -3.23094300 1.29561300 0.00000000 H -2.61516200 -1.37452700 0.00000000 H -1.09707300 2.57967000 0.00000000 B2-PLYP-D=-363.187207 ------------------------------------------------------- indole dimer radical cation - structure A ------------------------------------------------------- 1,2 C 1.08546800 0.30065400 -1.09889600 C 1.67500400 1.11707800 -0.08493800 C 0.98413300 2.36110400 -0.09742800 C 0.00688600 2.27095200 -1.09835800 C 2.74265200 0.59323500 0.68310800 C 3.18664000 -0.70364100 0.42205000 C 2.58667000 -1.48358000 -0.58739300 C 1.52048700 -0.99211300 -1.36765000 N 0.07706900 1.05032100 -1.69012900 H 3.22259000 1.20330500 1.45170400 H 4.02076400 -1.11638100 0.99167700 H 2.96555200 -2.48848900 -0.78432000 H 1.07728300 -1.59937700 -2.15823000 H -0.71359800 3.01415200 -1.43059900 H 1.17206600 3.23301300 0.52494700 H -0.53596600 0.72943700 -2.42995300 H -1.17186900 -3.23552900 -0.51819300 C -0.98085100 -2.36045400 0.09875000 C -1.67461800 -1.11756200 0.08599300 C 0.00193800 -2.26503600 1.09421000 C -1.08135700 -0.29679500 1.09373400 C -2.74903600 -0.59988100 -0.67617000 H 0.72335900 -3.00683800 1.42718000 C -1.51907400 0.99505300 1.36255600 C -3.19540500 0.69666400 -0.41607500 H -3.23212900 -1.21375400 -1.43964900 C -2.59182300 1.48113500 0.58743600 H -1.07519900 1.60427200 2.15109600 H -4.03464700 1.10494500 -0.98125100 H -2.97402700 2.48451100 0.78540300 N -0.06712500 -1.04222500 1.68139000 H 0.54816100 -0.71817600 2.41799800 Counterpoise: corrected energy = -726.684867048768 Counterpoise: BSSE energy = 0.005672493255 ------------------------------------------------------- indole dimer radical cation - structure B ------------------------------------------------------- 1,2 C -2.47525400 -0.45693100 -0.10552200 C -1.34740800 -0.07963700 -0.88915700 C -1.35657700 1.34645100 -0.97649300 C -2.47959800 1.78818600 -0.26500000 C -0.47583200 -1.08241500 -1.35748600 C -0.76780200 -2.42417700 -1.05678000 C -1.89684600 -2.76845600 -0.29672900 C -2.77388800 -1.78464600 0.19682800 N -3.13510100 0.71382200 0.25033700 H 0.39802700 -0.82466500 -1.95813100 H -0.11117400 -3.21303800 -1.42765400 H -2.10388000 -3.81873200 -0.08515000 H -3.64961800 -2.05859000 0.78859100 H -2.85183000 2.79853100 -0.11085400 H -0.66551600 1.98118300 -1.52443000 H -3.99387600 0.76185600 0.78707200 H 3.64542500 -1.55029200 -0.61914400 C 3.25261200 -0.54834600 -0.46507200 C 2.14562100 -0.16273300 0.34122400 C 3.76823800 0.62008000 -1.02579800 C 2.02441500 1.25887500 0.23917800 C 1.23422200 -0.86944300 1.16670700 H 4.61862900 0.75394000 -1.69049800 C 1.04815700 1.97483700 0.92511900 C 0.26102100 -0.15286300 1.87527500 H 1.31473100 -1.95230800 1.27530400 C 0.16475900 1.24143200 1.75500500 H 0.97412300 3.06215400 0.85562700 H -0.43045500 -0.68621500 2.52846300 H -0.59115500 1.78320200 2.32576300 N 3.02996200 1.69182100 -0.60971200 H 3.22587000 2.65711400 -0.84688400 Counterpoise: corrected energy = -726.679582070105 Counterpoise: BSSE energy = 0.003982336799 ------------------------------------------------------- indole dimer radical cation - structure C ------------------------------------------------------- 1,2 C -2.12753 0.42127 0.7481 C -2.27265 0.38968 -0.67451 C -2.2597 1.75497 -1.12796 C -2.12186 2.54524 -0.00566 C -2.41905 -0.86163 -1.31629 C -2.43049 -2.024 -0.53837 C -2.29004 -1.96472 0.87194 C -2.12976 -0.74528 1.53146 N -2.01745 1.7445 1.11674 H -2.54781 -0.9173 -2.39947 H -2.57348 -2.99291 -1.02131 H -2.3198 -2.88812 1.45328 H -2.03274 -0.70155 2.61826 H -2.09768 3.62855 0.08636 H -2.37025 2.11064 -2.14915 H -1.99885 2.0838 2.06989 H 3.56997 -2.77103 0.2627 C 2.76702 -2.06025 0.07785 C 2.84289 -0.64173 0.05223 C 1.40887 -2.39859 -0.18645 C 1.53184 -0.15918 -0.22657 C 3.895 0.27957 0.23637 H 0.94171 -3.379 -0.2491 C 1.23157 1.18402 -0.32777 C 3.60944 1.65466 0.13525 H 4.90824 -0.06568 0.45064 C 2.31536 2.09415 -0.14174 H 0.22416 1.54184 -0.55118 H 4.40994 2.38231 0.27172 H 2.11688 3.16438 -0.2217 N 0.69909 -1.27954 -0.3587 H -0.30714 -1.25967 -0.57459 Counterpoise: corrected energy = -726.677402634196 Counterpoise: BSSE energy = 0.003386309442 ------------------------------------------------------- indole dimer radical cation - structure D ------------------------------------------------------- 1,2 C -0.56418000 0.16085200 -1.55490600 C -1.74250900 0.97178400 -1.46305000 C -2.85764700 0.11265000 -1.66219500 C -2.34895100 -1.17194500 -1.86089400 C -1.60338900 2.36557700 -1.23589500 C -0.32792300 2.89763900 -1.11334200 C 0.82015400 2.07176900 -1.22183200 C 0.71810400 0.69068400 -1.46423000 N -0.98657800 -1.14366300 -1.78142700 H -2.48622000 3.00465400 -1.17159500 H -0.19769800 3.96790400 -0.94583000 H 1.81087500 2.52552200 -1.15260500 H 1.60887900 0.06888100 -1.56689700 H -2.87720800 -2.10352000 -2.05264700 H -3.91052000 0.38386900 -1.66965700 H -0.37748200 -1.93922600 -1.92683100 H 0.06368000 -3.64094400 1.15929000 C 0.76352800 -2.81225700 1.23833000 C 0.46350400 -1.43009100 1.38957900 C 2.15800200 -2.92682500 1.24967800 C 1.70909300 -0.73729100 1.48616400 C -0.74146500 -0.68540600 1.46960700 H 2.78202300 -3.81467900 1.17686800 C 1.78485100 0.64166500 1.64935500 C -0.67513800 0.69848800 1.66596700 H -1.70756600 -1.18843000 1.39136700 C 0.56264900 1.35494100 1.74261600 H 2.74114900 1.16302900 1.72905400 H -1.59531900 1.27689900 1.74745700 H 0.59332900 2.43323700 1.90210600 N 2.71266800 -1.69022600 1.39043300 H 3.70730600 -1.50554100 1.45596000 Counterpoise: corrected energy = -726.675715583977 Counterpoise: BSSE energy = 0.004213853110 ------------------------------------------------------- indole dimer radical cation - structure E ------------------------------------------------------- 1,2 C 1.99556300 -1.71673000 -0.71727300 C 2.24823600 -0.31981300 -0.82328900 C 1.09878100 0.26469400 -1.44836600 C 0.20163400 -0.78683100 -1.71689000 C 3.46624300 0.19712800 -0.33648500 C 4.38316400 -0.68568500 0.23926600 C 4.10540900 -2.06424900 0.33505000 C 2.90279500 -2.60653800 -0.14478600 N 0.73771200 -1.95085100 -1.27957900 H 3.69303600 1.26229700 -0.41674800 H 5.33339100 -0.30615900 0.61755700 H 4.84325600 -2.72878500 0.78741800 H 2.69867500 -3.67642400 -0.07418500 H -0.77594200 -0.75663700 -2.19242700 H 0.95377500 1.30043500 -1.74528300 H 0.30161000 -2.86130900 -1.37460400 H 0.09659300 -0.50628400 1.16745700 C -0.50850300 0.37395400 0.96394300 C -1.92327700 0.44237100 0.74325000 C -0.03435800 1.69961000 0.97548200 C -2.25441200 1.81931400 0.60329900 C -2.94709200 -0.52268900 0.65482200 H 0.97502200 2.06882700 1.14089400 C -3.55397600 2.26317700 0.36779200 C -4.25394300 -0.08959600 0.42169900 H -2.72518400 -1.58479300 0.77754100 C -4.55192800 1.28073700 0.27779900 H -3.79415200 3.32268300 0.26351700 H -5.06160900 -0.81992500 0.35530600 H -5.58351000 1.58788800 0.09838900 N -1.06966300 2.54457000 0.75451500 H -0.99734900 3.55561300 0.72491800 Counterpoise: corrected energy = -726.675546771082 Counterpoise: BSSE energy = 0.002816523154 ------------------------------------------------------- indole-3-carbinol neutral ------------------------------------------------------- 0,1 C 0.00000000 0.40040000 0.00000000 C 1.24157800 -0.30341500 0.00000000 C 2.47776100 0.36082900 0.00000000 C 2.45968500 1.75577600 0.00000000 C 1.24058000 2.47399400 0.00000000 C 0.01451000 1.81065000 0.00000000 C -1.04535000 -0.59038800 0.00000000 C -0.42752100 -1.82033500 0.00000000 C -2.52020000 -0.34526100 0.00000000 N 0.94689100 -1.64998600 0.00000000 O -3.18282000 -1.60442400 0.00000000 H 3.42022900 -0.19182800 0.00000000 H 3.40454900 2.30321300 0.00000000 H 1.26487700 3.56572100 0.00000000 H -0.92065200 2.37597000 0.00000000 H -0.87780500 -2.80791700 0.00000000 H 1.62571400 -2.39715300 0.00000000 H -2.79899300 0.25523600 0.89004900 H -4.13085100 -1.42668700 0.00000000 H -2.79899300 0.25523600 -0.89004900 B2-PLYP-D=-477.8874614 ------------------------------------------------------- indole-3-carbinol radical cation ------------------------------------------------------- 1,2 C -0.22243400 -0.36110800 -0.00007200 C -0.88503200 0.89757400 0.00012400 C -2.25889500 1.02388800 0.00029300 C -3.00870200 -0.18305700 0.00004900 C -2.38808300 -1.43593500 -0.00025100 C -0.98871000 -1.54399800 -0.00026700 C 1.18038300 -0.10040600 -0.00000100 C 1.32737800 1.32334000 -0.00048200 C 2.33092000 -1.04638800 0.00062700 N 0.11706900 1.88923600 0.00007000 O 3.50778300 -0.27363300 -0.00038000 H -2.75965200 1.99327500 0.00047400 H -4.09815300 -0.12250200 0.00009300 H -2.99921600 -2.33872700 -0.00043500 H -0.50824700 -2.52407100 -0.00047600 H 2.25147700 1.89512400 -0.00075100 H -0.05142100 2.89216500 0.00018000 H 2.24644300 -1.70209800 0.89155100 H 4.26974800 -0.86768100 0.00008800 H 2.24632000 -1.70453400 -0.88829700 B2-PLYP-D=-477.6250219 ------------------------------------------------------- indole-3-carbinol dimer radical cation - structure A ------------------------------------------------------- 1,2 C 1.10017000 0.23683600 -1.11169200 C 1.70139300 1.06044200 -0.11127300 C 1.02178900 2.31543000 -0.13579900 C 0.04565500 2.21994900 -1.13898500 C 2.74497400 0.52628400 0.67855600 C 3.15251900 -0.79100300 0.45599800 C 2.53229000 -1.58269700 -0.53068800 C 1.48968600 -1.07939800 -1.33305600 N 0.10622600 0.99316100 -1.71813000 H 3.23632900 1.13721600 1.43936100 H 3.96646600 -1.21337400 1.04748200 H 2.86085900 -2.61192700 -0.68444700 H 1.02183300 -1.70782200 -2.09197500 H -0.67375800 2.97056500 -1.45104700 H -0.52841400 0.66045700 -2.43375900 C -1.02212200 -2.31589900 0.13551200 C -1.70173700 -1.06040900 0.11273000 C -0.03782100 -2.21764900 1.13062900 C -1.09250100 -0.23419700 1.10568300 C -2.75237700 -0.52916300 -0.66918800 H 0.68205200 -2.96830300 1.44127100 C -1.48081100 1.08234800 1.32765500 C -3.15836900 0.78886800 -0.44693000 H -3.25010900 -1.14238900 -1.42387800 C -2.53061900 1.58329100 0.53258200 H -1.00937400 1.71113400 2.08390500 H -3.97768900 1.20915300 -1.03232100 H -2.86096000 2.61154000 0.68851500 N -0.09319800 -0.98883900 1.70597900 H 0.54652200 -0.65457700 2.41636300 C -1.25509800 -3.52925700 -0.70630500 H -2.04541000 -4.15175100 -0.24382300 H -1.63143900 -3.22288600 -1.70261900 C 1.24706700 3.52582700 0.71254900 H 1.59904600 3.21480900 1.71658500 H 2.05306000 4.14201300 0.26901700 O 0.02048200 4.23769100 0.77724400 H 0.21445900 5.13151200 1.08965200 O -0.02408800 -4.23093500 -0.79594600 H -0.21698400 -5.12604800 -1.10540800 Counterpoise: corrected energy = -955.553281856511 Counterpoise: BSSE energy = 0.008795824612 ------------------------------------------------------- indole-3-carbinol dimer radical cation - structure B ------------------------------------------------------- 1,2 C 2.10285800 -0.68606200 -0.26579000 C 2.73482200 0.54788500 0.04512800 C 1.73230200 1.56252100 -0.07319900 C 0.51948000 0.89502200 -0.45396400 C 4.09823400 0.55966300 0.38650900 C 4.79182600 -0.66143200 0.40877900 C 4.14145200 -1.86100700 0.10169300 C 2.76669400 -1.89600200 -0.24416800 N 0.75562900 -0.41037200 -0.56590400 H 4.61100200 1.49215000 0.63005300 H 5.85039500 -0.67525900 0.67009400 H 4.70208700 -2.79688600 0.12860100 H 2.26003600 -2.83290500 -0.47755400 H -0.45829100 1.33443500 -0.63859000 H 0.07049100 -1.14495800 -0.82331000 C -2.16382000 -1.83542600 0.44496600 C -2.47471200 -0.54904600 -0.12802400 C -2.18322500 -1.67231500 1.81576300 C -2.66650400 0.35492400 0.95628300 C -2.58568300 -0.07489700 -1.45237100 H -2.01213600 -2.40292000 2.60330500 C -2.96342400 1.71217200 0.75367000 C -2.88606400 1.27138900 -1.65784400 H -2.43502400 -0.75055600 -2.29698600 C -3.06953200 2.15456300 -0.56542800 H -3.10871400 2.39691400 1.59158900 H -2.98542500 1.65517700 -2.67490800 H -3.30272800 3.20278900 -0.75962700 N -2.48366900 -0.36246100 2.12302600 H -2.61855500 -0.00230900 3.05833000 C -1.84166800 -3.06242700 -0.33220700 H -1.66117300 -3.92023400 0.33692800 H -2.66926400 -3.32059600 -1.01471300 C 1.86050200 3.03122800 0.12842400 H 2.29464600 3.21474800 1.13316700 H 2.59550300 3.41916600 -0.60727100 O 0.58311000 3.60536300 -0.02532200 H 0.67468800 4.56545300 0.02600500 O -0.65237700 -2.77862200 -1.11510600 H -0.63835600 -3.38281400 -1.87085200 Counterpoise: corrected energy = -955.554255239160 Counterpoise: BSSE energy = 0.007923336108 ------------------------------------------------------- indole-3-carbinol dimer radical cation - structure C ------------------------------------------------------- 1,2 C 2.76976100 -0.68735700 -0.52447200 C 2.92697800 0.69141300 -0.17627900 C 1.72227300 1.35315200 -0.54178600 C 0.87907200 0.36442000 -1.09881300 C 4.13592100 1.12339800 0.42850400 C 5.12455700 0.18285900 0.67740300 C 4.93729600 -1.17977700 0.33411100 C 3.76021000 -1.63541200 -0.27178600 N 1.52474200 -0.83356900 -1.11740700 H 4.28415600 2.17156000 0.69485700 H 6.06218000 0.48918500 1.14291800 H 5.73601500 -1.89386200 0.54338200 H 3.63372600 -2.68509300 -0.54132800 H -0.11840500 0.47856100 -1.51559900 H 1.03300800 -1.72516200 -1.18414700 C -1.70987000 -1.35206900 0.50155900 C -2.92697400 -0.68930900 0.17762100 C -0.85304700 -0.36721400 1.04457400 C -2.76281000 0.68569100 0.53436500 C -4.15178800 -1.11888200 -0.39438800 H 0.15404000 -0.48391300 1.43651500 C -3.76311500 1.63339100 0.32223800 C -5.15071400 -0.17887300 -0.60295500 H -4.30501400 -2.16460500 -0.66742700 C -4.95710000 1.18025600 -0.25143200 H -3.63168800 2.68047800 0.59933700 H -6.10118700 -0.48362200 -1.04268800 H -5.76403900 1.89384200 -0.42817000 N -1.49987100 0.82922000 1.09008300 H -1.01012500 1.72093500 1.16151800 C -1.41585800 -2.81099800 0.36425700 H -1.60896900 -3.31916000 1.32774400 H -2.09786100 -3.25301100 -0.38419200 C 1.42276100 2.81328300 -0.42376900 H 2.09961100 3.26658800 0.32271600 H 1.61840900 3.31144200 -1.39193200 O 0.05317400 2.97670300 -0.04566500 H -0.17607700 3.90492300 -0.19282900 O -0.04840500 -2.97897300 -0.02062400 H 0.17502800 -3.91044100 0.11398500 Counterpoise: corrected energy = -955.543892169935 Counterpoise: BSSE energy = 0.009378530683 ------------------------------------------------------- indole-3-carbinol dimer radical cation - structure D ------------------------------------------------------- 1,2 C 3.56147100 0.42474900 0.13483800 C 2.29863000 0.06909300 -0.42027000 C 2.20357800 -1.36496400 -0.36684700 C 3.38492900 -1.82112400 0.21847700 C 1.44003800 1.08773000 -0.87305600 C 1.86338200 2.42349600 -0.77836500 C 3.11877300 2.74670200 -0.23562000 C 3.99174400 1.74888500 0.23285500 N 4.18668700 -0.75552200 0.51166300 H 0.46348100 0.84720400 -1.30068400 H 1.20216600 3.21907200 -1.12560300 H 3.42719300 3.79185800 -0.17633900 H 4.96578800 2.00681500 0.65333700 H 3.68122400 -2.84294000 0.43632400 H 5.10405700 -0.82172100 0.93707500 C -2.20299800 1.35841700 0.32838100 C -2.31397400 -0.06308900 0.46741200 C -3.23681600 1.75754800 -0.53720100 C -3.43076200 -0.47550500 -0.31711400 C -1.57832600 -1.03451000 1.17695200 H -3.47194300 2.75924100 -0.88547300 C -3.84099700 -1.80209700 -0.39955600 C -1.98447600 -2.37669400 1.10087100 H -0.71569400 -0.75085500 1.78400700 C -3.09627600 -2.75180300 0.32954600 H -4.70351100 -2.10377400 -0.99689300 H -1.42606000 -3.13781100 1.64757100 H -3.39577400 -3.80052200 0.29169900 N -3.95673300 0.67022400 -0.91123300 H -4.76379700 0.69345100 -1.52475300 C -1.22160400 2.27750700 0.96430300 H -1.44424600 2.35312800 2.04739000 H -0.20362200 1.83689200 0.88124500 C 1.08704700 -2.22454900 -0.84451800 H 0.12021000 -1.77407700 -0.52748900 H 1.07618500 -2.23088400 -1.95305200 O -1.30216000 3.53115700 0.31222200 H -0.90122300 4.19362600 0.88943200 O 1.25384900 -3.52408500 -0.30780700 H 0.76056200 -4.14026800 -0.86372800 Counterpoise: corrected energy = -955.537281145612 Counterpoise: BSSE energy = 0.004802199227 ------------------------------------------------------- Diindolylmethane neutral C1 symmetry ------------------------------------------------------- 0,1 C -2.43231500 0.31489400 -0.16145100 C -2.93863500 -0.69513000 0.70939400 C -4.28646000 -1.08605200 0.69826100 C -5.13443000 -0.44583400 -0.20610100 C -4.65382300 0.55968800 -1.07834500 C -3.31400800 0.94490600 -1.06346300 C -1.02462000 0.45611600 0.11760100 C -0.73452600 -0.44716400 1.11812700 C -0.07972800 1.41746900 -0.55569900 N -1.88159800 -1.13560000 1.47702000 H -4.65986800 -1.86196600 1.37081100 H -6.18927200 -0.72635500 -0.24103400 H -5.34736600 1.03871400 -1.77269400 H -2.95112400 1.72215200 -1.74039000 H 0.21775100 -0.65681600 1.59727400 H -1.92618800 -1.86957100 2.16871200 H -0.15847500 1.28262200 -1.65043000 H -0.40333600 2.45449000 -0.35732300 C 1.35152900 1.25727700 -0.13252700 C 2.12661300 2.17561300 0.54283400 H 1.86736000 3.17277800 0.89166400 N 3.39493300 1.66111800 0.75495700 H 4.15127500 2.14472500 1.21682600 C 2.19089900 0.10368100 -0.35016900 C 1.98428000 -1.14637800 -0.97026600 C 3.46634900 0.39303200 0.21745300 C 3.03702500 -2.05860700 -1.01235300 H 1.01100700 -1.39069600 -1.40086300 C 4.52899400 -0.52388000 0.17915600 C 4.29624700 -1.75025600 -0.44309700 H 2.89225000 -3.03007900 -1.48976100 H 5.50126700 -0.28796700 0.61820700 H 5.10103300 -2.48690700 -0.49096500 B2-PLYP-D=-765.0138409 ------------------------------------------------------- Diindolylmethane neutral C2 symmetry ------------------------------------------------------- 0,1 C 1.80642100 0.28107700 0.30415000 C 2.87777500 -0.52546900 -0.18028300 C 3.71111700 -0.11368000 -1.23232500 C 3.45486000 1.13252800 -1.80333700 C 2.39377900 1.94758100 -1.34129900 C 1.56783500 1.53422100 -0.29796000 C 1.17339000 -0.44759900 1.37640100 C 1.86118100 -1.63682400 1.49536700 C 0.00000000 -0.00002400 2.20568200 N 2.88595700 -1.68590900 0.56490800 H 4.52803100 -0.74376600 -1.59206300 H 4.08288600 1.48394000 -2.62481500 H 2.21947000 2.91447900 -1.81823000 H 0.74082100 2.15764600 0.04577700 H 1.69601100 -2.46341400 2.18316900 H 3.52852300 -2.45496100 0.44322200 H -0.29759100 -0.83262300 2.86726100 H 0.29759100 0.83255900 2.86728100 C -1.17339000 0.44756900 1.37641100 C -1.86118100 1.63679200 1.49540400 H -1.69601200 2.46336600 2.18322400 N -2.88595800 1.68589600 0.56494600 H -3.52852000 2.45495400 0.44327200 C -1.80642300 -0.28108400 0.30414600 C -1.56783900 -1.53421600 -0.29798900 C -2.87777300 0.52547400 -0.18027300 C -2.39378100 -1.94755300 -1.34134000 H -0.74082700 -2.15765100 0.04573600 C -3.71111300 0.11370900 -1.23232600 C -3.45485800 -1.13248800 -1.80336400 H -2.21947400 -2.91444200 -1.81829000 H -4.52802600 0.74380400 -1.59205200 H -4.08288400 -1.48388100 -2.62485000 B2-PLYP-D=-765.0134293 ------------------------------------------------------------ Diindolylmethane Transition State between conformer C1 and conformer C2 ------------------------------------------------------------ 0,1 C 2.37314300 0.07682900 0.34321700 C 2.95199400 -1.00722900 -0.38221800 C 4.24843700 -0.94500300 -0.91721500 C 4.97015800 0.23173300 -0.71906100 C 4.41580300 1.32088400 -0.00420400 C 3.12929200 1.25344800 0.52670700 C 1.04960600 -0.33019000 0.74252400 C 0.87443700 -1.60904000 0.25431700 C 0.04574400 0.50855100 1.49586400 N 2.01468400 -2.01603300 -0.41793000 H 4.67705100 -1.78503700 -1.46895200 H 5.98155500 0.31417300 -1.12254600 H 5.01040300 2.22679600 0.13150800 H 2.71233400 2.09983700 1.07797900 H 0.00638700 -2.26052900 0.31463500 H 2.13504800 -2.91090500 -0.86977800 H -0.31664900 -0.03891800 2.38228100 H 0.55280300 1.40916600 1.87551800 C -1.13386900 0.91148300 0.65249300 C -1.30405100 2.08646400 -0.04741400 H -0.65475200 2.95716800 -0.10487300 N -2.49529400 2.04679300 -0.75448400 H -2.85463800 2.79124800 -1.33414400 C -2.28847500 0.09850300 0.36504700 C -2.70481600 -1.18381000 0.77931000 C -3.12335400 0.84265100 -0.52050000 C -3.91649400 -1.68706900 0.30818900 H -2.09140800 -1.76843300 1.46966400 C -4.34411400 0.34047200 -0.99775900 C -4.72653700 -0.93237100 -0.57368200 H -4.25136700 -2.67749900 0.62366500 H -4.97344600 0.92267100 -1.67503900 H -5.67047900 -1.35287400 -0.92671300 B2-PLYP-D=-765.010681 ------------------------------------------------------------ Diindolylmethane radical cation CS symmetry ------------------------------------------------------------ 1,2 C -1.8709 -0.11211 0.43982 C -2.70764 -0.41315 -0.66989 C -3.63953 0.48875 -1.17836 C -3.72349 1.73964 -0.5462 C -2.91523 2.06047 0.56139 C -1.98842 1.14404 1.0668 C -1.07505 -1.2793 0.70009 C -1.44427 -2.23361 -0.26877 C 0.05181 -1.42599 1.6816 N -2.40962 -1.71733 -1.06713 H -4.2837 0.23977 -2.02347 H -4.44045 2.47404 -0.91665 H -3.02252 3.03696 1.03566 H -1.39057 1.39116 1.94559 H -1.07546 -3.24688 -0.41236 H -2.87416 -2.2201 -1.81503 H -0.03488 -0.69518 2.49688 H 0.08386 -2.4326 2.12041 C 1.25698 -1.16572 0.82678 C 2.00703 -2.15088 0.15041 H 1.91735 -3.23428 0.19648 N 2.95879 -1.55501 -0.60475 H 3.65811 -2.04732 -1.15012 C 1.80246 0.10449 0.4206 C 1.50954 1.44149 0.7488 C 2.875 -0.16758 -0.4716 C 2.28002 2.4572 0.1707 H 0.70692 1.68651 1.44318 C 3.65486 0.83301 -1.04722 C 3.33394 2.15896 -0.71273 H 2.06589 3.49892 0.41361 H 4.48174 0.605 -1.72209 H 3.92095 2.97214 -1.14235 B2-PLYP-D=-764.7701201 ------------------------------------------------------------ Diindolylmethane radical cation C2 symmetry (conformer C2-a) ------------------------------------------------------------ 1,2 C 1.6448 0.24802 -0.31983 C 2.92691 -0.0624 0.21727 C 3.63853 -1.20666 -0.13536 C 3.0317 -2.07971 -1.05715 C 1.76417 -1.80501 -1.59763 C 1.05269 -0.65454 -1.23081 C 1.23642 1.49884 0.25826 C 2.27171 1.88649 1.1257 C 0. 2.29919 0.00003 N 3.26693 0.9654 1.09272 H 4.62544 -1.42208 0.27841 H 3.55852 -2.98797 -1.35403 H 1.32205 -2.50585 -2.30721 H 0.06348 -0.46064 -1.64458 H 2.34459 2.77408 1.75097 H 4.13202 1.02587 1.61797 H -0.16658 2.97016 0.86359 H 0.16656 2.97028 -0.86345 C -1.23641 1.49885 -0.25826 C -2.27166 1.88648 -1.12576 H -2.3445 2.77404 -1.75107 N -3.26688 0.96539 -1.09281 H -4.13194 1.02584 -1.6181 C -1.64481 0.24806 0.31986 C -1.05274 -0.65447 1.23089 C -2.9269 -0.06238 -0.2173 C -1.76423 -1.80494 1.5977 H -0.06355 -0.46054 1.64469 C -3.63852 -1.20665 0.13532 C -3.03172 -2.07966 1.05717 H -1.32214 -2.50575 2.30732 H -4.62541 -1.42209 -0.2785 H -3.55855 -2.98792 1.35405 B2-PLYP-D=-764.768479 ------------------------------------------------------------ Diindolylmethane radical cation C2 symmetry (conformer C2-b) ------------------------------------------------------------ 1,2 C 2.33007 0.04554 0.42634 C -2.33013 -0.04539 0.42625 C 2.89358 0.88329 -0.57423 C -2.89347 -0.88345 -0.57416 C 4.17546 0.68905 -1.08496 C -4.17536 -0.68952 -1.08497 C 4.90413 -0.39475 -0.5712 C -4.90423 0.39427 -0.57146 C 4.3676 -1.24197 0.41932 C -4.36787 1.24179 0.41889 C 3.08326 -1.03314 0.92902 C -3.08352 1.03328 0.92868 C -1.0245 -0.5668 0.72849 C 1.02452 0.56722 0.72842 C -0.8311 -1.67461 -0.12359 C 0.83132 1.67488 -0.12391 C -0.00005 0.00038 1.66324 N 1.94123 1.85991 -0.8763 N -1.94095 -1.85997 -0.87599 H 4.60183 1.34671 -1.84441 H -4.6016 -1.34741 -1.84429 H 5.91176 -0.5814 -0.94596 H -5.91188 0.58067 -0.94629 H 4.96932 -2.07068 0.79504 H -4.96974 2.07049 0.79442 H 2.6777 -1.69079 1.70095 H -2.67808 1.69116 1.70047 H -0.03445 2.32721 -0.2162 H 0.03479 -2.3268 -0.21573 H 2.06749 2.61042 -1.54656 H -2.06708 -2.61066 -1.54608 H 0.44779 -0.7666 2.30999 H -0.44799 0.76761 2.30962 B2-PLYP-D=-764.7705143 ------------------------------------------------------------ Diindolylmethane Transition State between conformer C2-a and conformer C2-b ------------------------------------------------------------ 1,2 C 1.93034400 0.17145400 0.31288800 C 2.81066800 -0.77877500 -0.27098600 C 3.80339500 -0.43290400 -1.18764900 C 3.90624700 0.92491700 -1.53114600 C 3.04503000 1.88687800 -0.97186900 C 2.04808400 1.52304100 -0.05807700 C 1.08473300 -0.54825300 1.23735400 C 1.46458300 -1.89812300 1.14814900 C 0.00001600 -0.00016300 2.11679900 N 2.48421300 -2.02448100 0.26282300 H 4.47716800 -1.17683900 -1.61650400 H 4.66860000 1.23667300 -2.24661400 H 3.15120000 2.93252800 -1.26426900 H 1.36662100 2.27429100 0.34519500 H 1.07771400 -2.75730300 1.69226500 H 2.96738500 -2.89232600 0.05586600 H -0.39219900 -0.79714400 2.76755800 H 0.39223300 0.79665000 2.76776200 C -1.08467200 0.54810800 1.23744300 C -1.46441200 1.89799900 1.14833300 H -1.07741300 2.75711100 1.69246200 N -2.48407600 2.02449200 0.26304300 H -2.96713400 2.89239800 0.05608400 C -1.93039800 -0.17148600 0.31302400 C -2.04821400 -1.52305400 -0.05800200 C -2.81066000 0.77883300 -0.27079600 C -3.04517800 -1.88678900 -0.97179400 H -1.36675200 -2.27436500 0.34517900 C -3.80340600 0.43306000 -1.18748300 C -3.90635100 -0.92473800 -1.53101300 H -3.15141800 -2.93241700 -1.26425100 H -4.47710400 1.17705600 -1.61634900 H -4.66872500 -1.23641700 -2.24649300 B2-PLYP-D=-764.7639381 ========================================================== Results from TD-B2PLYP-D/cc-pVDZ calculations ========================================================== ------------------------------------------------------- indole dimer radical cation - structure A ------------------------------------------------------- Excited State 1: 2.075-A 1.1011 eV 1126.02 nm f=0.1595 =0.826 61B -> 62B 0.98948 This state for optimization and/or second-order correction. Copying the excited state density for this state as the 1-particle RhoCI density. Excited State 2: 2.085-A 1.2681 eV 977.69 nm f=0.0000 =0.837 60B -> 62B 0.99408 Excited State 3: 2.122-A 1.6992 eV 729.68 nm f=0.0010 =0.876 58B -> 62B -0.15438 59B -> 62B 0.97374 Excited State 4: 2.071-A 2.3133 eV 535.96 nm f=0.0703 =0.822 58B -> 62B 0.96791 59B -> 62B 0.15168 Excited State 5: 3.175-A 3.1681 eV 391.36 nm f=0.0258 =2.270 59A -> 63A -0.12132 59A -> 65A 0.18477 60A -> 63A 0.36995 60A -> 65A 0.12034 61A -> 64A -0.16466 61A -> 66A -0.23972 62A -> 63A -0.12000 62A -> 64A 0.46964 57B -> 64B 0.11364 58B -> 63B 0.11736 59B -> 65B 0.18248 60B -> 64B 0.15061 60B -> 66B 0.16366 61B -> 63B 0.52069 61B <- 63B 0.10021 Excited State 6: 2.891-A 3.1949 eV 388.07 nm f=0.0011 =1.839 58A -> 64A -0.12254 59A -> 66A 0.19323 60A -> 64A 0.34808 61A -> 65A -0.25195 62A -> 63A 0.61091 57B -> 62B 0.28722 58B -> 64B 0.12786 59B -> 64B 0.16100 59B -> 66B 0.11834 60B -> 65B 0.19130 61B -> 64B 0.32074 61B -> 66B -0.10087 Excited State 7: 2.301-A 3.4693 eV 357.38 nm f=0.0000 =1.074 60A -> 64A -0.12116 61A -> 63A 0.11673 61A -> 65A 0.16609 57B -> 62B 0.92114 60B -> 65B -0.10196 Excited State 8: 2.990-A 3.7067 eV 334.49 nm f=0.0040 =1.984 59A -> 63A -0.40962 60A -> 63A -0.12616 61A -> 64A 0.40955 56B -> 62B 0.58295 59B -> 62B -0.12013 59B -> 63B -0.30566 60B -> 64B -0.28281 61B -> 63B 0.19227 Excited State 9: 3.221-A 3.8593 eV 321.26 nm f=0.0000 =2.343 59A -> 64A -0.36989 60A -> 64A -0.12526 61A -> 63A 0.59573 62A -> 63A 0.27288 53B -> 62B -0.18578 55B -> 62B -0.22576 59B -> 64B -0.28308 60B -> 63B -0.37403 61B -> 69B 0.10257 Excited State 10: 3.065-A 4.3695 eV 283.75 nm f=0.0058 =2.098 57A -> 64A 0.12476 58A -> 63A -0.20700 59A -> 63A 0.10802 59A -> 65A 0.25514 61A -> 64A -0.14124 61A -> 66A -0.31365 62A -> 67A 0.20211 56B -> 62B 0.48566 57B -> 64B 0.12305 58B -> 63B 0.22068 59B -> 63B 0.10595 59B -> 65B 0.20640 60B -> 64B 0.12318 60B -> 66B 0.23812 61B -> 63B -0.40946 61B -> 72B -0.12534 ------------------------------------------------------- indole dimer radical cation - structure B ------------------------------------------------------- Excited State 1: 2.036-A 0.8394 eV 1477.05 nm f=0.1495 =0.786 60B -> 62B 0.26027 61B -> 62B 0.95759 This state for optimization and/or second-order correction. Copying the excited state density for this state as the 1-particle RhoCI density. Excited State 2: 2.055-A 1.0973 eV 1129.93 nm f=0.0257 =0.806 60B -> 62B 0.95393 61B -> 62B -0.26517 Excited State 3: 2.073-A 1.3296 eV 932.50 nm f=0.0020 =0.824 59B -> 62B 0.98178 Excited State 4: 2.063-A 2.4584 eV 504.33 nm f=0.0418 =0.814 61A -> 64A -0.10495 57B -> 62B 0.30386 58B -> 62B 0.91859 Excited State 5: 2.125-A 2.8177 eV 440.02 nm f=0.0212 =0.879 62A -> 64A 0.17492 57B -> 62B 0.90778 58B -> 62B -0.29142 61B -> 64B -0.11022 Excited State 6: 3.058-A 3.0342 eV 408.62 nm f=0.0085 =2.087 57A -> 64A 0.10352 58A -> 70A 0.10311 59A -> 65A -0.11498 59A -> 66A -0.13446 60A -> 63A -0.18874 60A -> 64A 0.18937 60A -> 66A -0.15882 61A -> 64A 0.10530 61A -> 66A 0.21750 62A -> 64A 0.60089 57B -> 62B -0.18324 59B -> 65B 0.12623 60B -> 66B 0.17658 61B -> 63B -0.35512 61B -> 64B -0.33487 62A <- 64A 0.10763 Excited State 7: 3.062-A 3.0860 eV 401.76 nm f=0.0132 =2.095 58A -> 63A -0.12212 58A -> 68A -0.11138 59A -> 65A -0.27016 60A -> 63A -0.30572 60A -> 64A -0.17751 61A -> 63A -0.29768 61A -> 64A -0.11445 61A -> 65A -0.17127 62A -> 63A 0.49047 58B -> 63B -0.17804 59B -> 65B 0.15296 59B -> 66B -0.13885 60B -> 65B -0.18166 61B -> 63B -0.31070 61B -> 64B 0.30974 59A <- 65A -0.10007 Excited State 8: 3.022-A 3.7088 eV 334.30 nm f=0.0015 =2.034 59A -> 64A 0.33360 60A -> 63A -0.16111 60A -> 64A 0.28145 61A -> 63A 0.24359 61A -> 64A -0.36632 55B -> 62B 0.15840 56B -> 62B 0.52609 58B -> 62B -0.11069 59B -> 64B 0.26093 60B -> 63B 0.24426 60B -> 64B 0.21089 Excited State 9: 3.186-A 3.9152 eV 316.67 nm f=0.0087 =2.288 59A -> 63A 0.52253 60A -> 63A -0.10081 60A -> 64A -0.14187 61A -> 63A 0.24281 61A -> 64A 0.26868 62A -> 68A 0.10094 55B -> 62B -0.36540 56B -> 62B 0.20300 59B -> 63B -0.36323 60B -> 63B 0.18811 60B -> 64B -0.27284 Excited State 10: 3.102-A 4.3600 eV 284.37 nm f=0.0061 =2.156 57A -> 64A -0.11886 59A -> 64A -0.12257 59A -> 65A 0.17059 59A -> 66A 0.16332 60A -> 66A 0.21027 61A -> 63A -0.23481 61A -> 66A -0.28146 61A -> 68A 0.10619 62A -> 64A 0.17545 62A -> 66A -0.13073 62A -> 70A -0.16710 56B -> 62B 0.48345 57B -> 64B -0.13205 59B -> 64B -0.10990 59B -> 65B -0.22365 59B -> 66B -0.13862 60B -> 63B -0.20519 60B -> 66B -0.27419 61B -> 63B -0.19685 61B -> 69B 0.14518 ------------------------------------------------------- indole dimer radical cation - structure C ------------------------------------------------------- Excited State 1: 2.127-A 1.0494 eV 1181.51 nm f=0.0030 =0.881 53B -> 62B 0.12337 57B -> 62B -0.10755 59B -> 62B 0.70948 61B -> 62B -0.68010 59B <- 62B 0.12143 This state for optimization and/or second-order correction. Copying the excited state density for this state as the 1-particle RhoCI density. Excited State 2: 2.109-A 1.2883 eV 962.41 nm f=0.0045 =0.862 59B -> 62B 0.66369 61B -> 62B 0.73020 Excited State 3: 2.091-A 1.6957 eV 731.15 nm f=0.0031 =0.843 60B -> 62B 0.99688 Excited State 4: 2.054-A 2.3246 eV 533.36 nm f=0.0615 =0.805 59A -> 63A 0.12709 57B -> 62B 0.90062 58B -> 62B -0.33986 59B -> 62B 0.14648 Excited State 5: 3.493-A 2.6203 eV 473.16 nm f=0.0000 =2.800 58A -> 64A 0.14398 58A -> 71A 0.17428 61A -> 67A -0.27097 62A -> 64A -0.53425 62A -> 65A 0.31094 58B -> 64B -0.15768 58B -> 71B -0.17127 60B -> 66B 0.27694 61B -> 64B 0.61481 61A <- 67A -0.11915 62A <- 64A -0.14903 60B <- 66B 0.12106 61B <- 64B 0.17244 Excited State 6: 2.239-A 3.4223 eV 362.28 nm f=0.0039 =1.003 59A -> 63A 0.25526 53B -> 62B 0.22353 57B -> 62B 0.32194 58B -> 62B 0.85651 59B -> 63B 0.14131 Excited State 7: 2.791-A 3.5575 eV 348.51 nm f=0.0020 =1.697 59A -> 63A 0.54738 59A -> 65A -0.11098 60A -> 63A 0.28128 62A -> 63A 0.14370 53B -> 62B 0.47124 57B -> 62B -0.10244 57B -> 63B 0.11185 58B -> 62B -0.34518 59B -> 62B -0.17625 59B -> 63B 0.35983 Excited State 8: 2.856-A 3.7891 eV 327.21 nm f=0.0515 =1.789 52A -> 80A 0.11189 59A -> 63A -0.13309 59A -> 64A -0.24246 59A -> 65A -0.40143 60A -> 63A 0.61767 44B -> 62B -0.12325 53B -> 62B -0.33250 57B -> 63B 0.21390 57B -> 67B 0.12264 58B -> 62B 0.12025 59B -> 65B -0.29880 59A <- 65A -0.11041 Excited State 9: 3.495-A 3.9083 eV 317.23 nm f=0.0000 =2.804 58A -> 64A -0.20178 58A -> 65A 0.12136 61A -> 64A -0.46355 61A -> 65A 0.27079 61A -> 67A 0.16639 62A -> 64A -0.11537 62A -> 71A 0.29125 58B -> 64B 0.22925 60B -> 64B 0.53454 60B -> 66B -0.17235 61B -> 64B 0.13826 61B -> 71B -0.29057 Excited State 10: 2.867-A 4.2912 eV 288.93 nm f=0.0035 =1.805 62A -> 63A 0.97898 ------------------------------------------------------- indole dimer radical cation - structure D ------------------------------------------------------- Excited State 1: 2.038-A 0.5810 eV 2134.09 nm f=0.1007 =0.788 59B -> 62B 0.23647 60B -> 62B 0.10647 61B -> 62B 0.96170 This state for optimization and/or second-order correction. Copying the excited state density for this state as the 1-particle RhoCI density. Excited State 2: 2.056-A 1.0619 eV 1167.51 nm f=0.0250 =0.807 59B -> 62B 0.96539 61B -> 62B -0.22606 Excited State 3: 2.051-A 1.1113 eV 1115.65 nm f=0.0118 =0.802 60B -> 62B 0.98734 61B -> 62B -0.12123 Excited State 4: 2.076-A 2.4758 eV 500.79 nm f=0.0506 =0.828 59A -> 63A 0.10068 57B -> 62B -0.56301 58B -> 62B 0.79617 Excited State 5: 2.120-A 2.7213 eV 455.60 nm f=0.0142 =0.874 62A -> 64A -0.10440 57B -> 62B 0.78666 58B -> 62B 0.55394 Excited State 6: 3.147-A 2.9736 eV 416.95 nm f=0.0070 =2.225 58A -> 64A 0.11861 58A -> 70A 0.11452 59A -> 64A 0.15429 60A -> 64A -0.12842 60A -> 66A 0.26257 61A -> 63A -0.14051 61A -> 66A 0.13289 62A -> 63A -0.17129 62A -> 64A 0.61218 58B -> 71B 0.12769 60B -> 66B -0.21617 61B -> 63B 0.25016 61B -> 64B -0.46656 60A <- 66A 0.10476 62A <- 64A 0.12127 61B <- 64B -0.10650 Excited State 7: 3.142-A 3.0897 eV 401.28 nm f=0.0078 =2.219 57A -> 63A 0.12405 57A -> 68A 0.11909 59A -> 65A 0.27478 60A -> 63A -0.20073 60A -> 65A 0.11992 61A -> 63A 0.52550 61A -> 64A 0.15497 61A -> 65A -0.18319 62A -> 63A -0.26776 56B -> 62B -0.17695 57B -> 62B 0.14940 57B -> 63B 0.13280 57B -> 69B -0.11386 59B -> 63B -0.20741 59B -> 65B 0.23752 61B -> 63B -0.38650 61B -> 64B -0.20401 59A <- 65A 0.10333 61A <- 63A 0.10331 Excited State 8: 2.709-A 3.5520 eV 349.06 nm f=0.0052 =1.585 59A -> 63A 0.25819 59A -> 64A 0.11291 60A -> 63A 0.14130 60A -> 64A -0.30942 61A -> 63A 0.12613 61A -> 64A -0.15644 62A -> 63A -0.14762 56B -> 62B 0.70632 59B -> 63B 0.15809 60B -> 64B 0.26987 61B -> 63B -0.18707 Excited State 9: 3.074-A 3.8241 eV 324.21 nm f=0.0048 =2.112 59A -> 63A 0.42239 60A -> 64A 0.42249 61A -> 64A 0.22594 62A -> 63A -0.26353 54B -> 62B -0.25186 55B -> 62B 0.35395 59B -> 63B 0.24414 59B -> 64B 0.12688 60B -> 63B 0.15368 60B -> 64B -0.29380 61B -> 63B -0.10318 Excited State 10: 3.090-A 4.3008 eV 288.28 nm f=0.0056 =2.137 58A -> 64A -0.13301 59A -> 63A -0.22892 60A -> 64A 0.17574 60A -> 66A -0.34097 61A -> 64A 0.21178 61A -> 66A -0.17716 62A -> 64A 0.22006 62A -> 66A -0.15867 62A -> 70A -0.13463 54B -> 62B 0.13357 55B -> 62B -0.16023 56B -> 62B 0.44621 58B -> 64B -0.14724 59B -> 63B -0.13819 60B -> 64B -0.21625 60B -> 65B -0.11810 60B -> 66B 0.30747 61B -> 63B 0.14410 61B -> 64B -0.11221 61B -> 71B 0.13325 ------------------------------------------------------- indole dimer radical cation - structure E ------------------------------------------------------- Excited State 1: 2.055-A 0.9678 eV 1281.05 nm f=0.2429 =0.806 60B -> 62B -0.17880 61B -> 62B 0.97125 This state for optimization and/or second-order correction. Copying the excited state density for this state as the 1-particle RhoCI density. Excited State 2: 2.072-A 1.5282 eV 811.33 nm f=0.0256 =0.823 57B -> 62B 0.11243 59B -> 62B -0.38212 60B -> 62B 0.88059 61B -> 62B 0.19400 Excited State 3: 2.087-A 1.6130 eV 768.67 nm f=0.0007 =0.838 55B -> 62B 0.11251 58B -> 62B -0.14553 59B -> 62B 0.88948 60B -> 62B 0.38560 Excited State 4: 2.326-A 2.6820 eV 462.28 nm f=0.0025 =1.103 61A -> 64A 0.20028 62A -> 63A -0.22009 58B -> 62B 0.86170 59B -> 62B 0.16717 61B -> 64B 0.19180 Excited State 5: 3.186-A 2.9002 eV 427.50 nm f=0.0058 =2.287 58A -> 64A -0.11802 58A -> 70A 0.11869 59A -> 66A -0.17697 60A -> 63A -0.14332 60A -> 65A 0.18338 60A -> 66A 0.15585 61A -> 63A -0.37718 62A -> 64A 0.45673 57B -> 62B 0.23785 58B -> 62B 0.10877 58B -> 64B -0.20103 59B -> 64B -0.12015 59B -> 66B -0.12019 60B -> 62B -0.10656 60B -> 65B -0.14012 60B -> 66B -0.16550 61B -> 63B 0.46958 61B -> 64B -0.13537 62A <- 64A 0.10464 61B <- 63B 0.10640 Excited State 6: 3.013-A 3.0401 eV 407.83 nm f=0.0037 =2.019 58A -> 67A 0.11775 59A -> 65A -0.24987 60A -> 64A -0.22135 60A -> 66A 0.18366 61A -> 63A 0.17925 61A -> 64A -0.29193 62A -> 63A 0.44893 58B -> 62B 0.42721 58B -> 63B 0.17407 58B -> 69B 0.12066 59B -> 65B -0.21112 60B -> 66B -0.14270 61B -> 63B -0.13289 61B -> 64B -0.36659 Excited State 7: 2.177-A 3.2628 eV 380.00 nm f=0.0415 =0.935 60A -> 65A -0.10739 57B -> 62B 0.93408 61B -> 63B -0.13732 Excited State 8: 3.247-A 3.9464 eV 314.17 nm f=0.0043 =2.386 59A -> 63A 0.40644 59A -> 64A -0.39284 60A -> 63A 0.36766 61A -> 63A -0.18422 55B -> 62B 0.23530 56B -> 62B -0.23148 59B -> 63B 0.29481 59B -> 64B 0.32199 60B -> 63B -0.26568 61B -> 63B 0.17182 Excited State 9: 3.225-A 3.9652 eV 312.68 nm f=0.0008 =2.350 59A -> 63A -0.36097 59A -> 64A -0.13489 60A -> 63A 0.23812 60A -> 64A 0.43633 61A -> 63A -0.11922 61A -> 64A -0.22148 62A -> 63A 0.18097 55B -> 62B -0.23021 56B -> 62B -0.20530 59B -> 63B -0.25862 60B -> 63B -0.23999 60B -> 64B 0.37935 61B -> 70B -0.10223 Excited State 10: 2.862-A 4.4549 eV 278.31 nm f=0.0011 =1.798 57A -> 64A -0.15455 58A -> 63A 0.23683 59A -> 63A 0.14582 59A -> 65A 0.21641 60A -> 64A -0.13071 60A -> 66A -0.26623 61A -> 70A -0.11879 62A -> 63A 0.53193 62A -> 65A 0.14607 62A -> 67A 0.16370 55B -> 62B 0.25447 56B -> 62B 0.11837 57B -> 64B -0.13693 58B -> 63B -0.16208 59B -> 65B 0.25705 60B -> 66B 0.29552 61B -> 70B -0.17768 ------------------------------------------------------- indole-3-carbinol dimer radical cation - structure A ------------------------------------------------------- Excited State 1: 2.078-A 1.0091 eV 1228.64 nm f=0.1542 =0.830 77B -> 78B 0.99046 This state for optimization and/or second-order correction. Copying the excited state density for this state as the 1-particle RhoCI density. Excited State 2: 2.085-A 1.3909 eV 891.37 nm f=0.0000 =0.837 76B -> 78B 0.99288 Excited State 3: 2.125-A 1.8023 eV 687.91 nm f=0.0013 =0.879 74B -> 78B 0.25403 75B -> 78B 0.94981 Excited State 4: 2.066-A 2.3035 eV 538.23 nm f=0.0768 =0.817 78A -> 80A 0.10876 74B -> 78B 0.94052 75B -> 78B -0.25006 Excited State 5: 2.931-A 3.1283 eV 396.33 nm f=0.0093 =1.898 74A -> 80A -0.13198 75A -> 81A 0.11994 75A -> 82A -0.15267 76A -> 79A -0.21537 76A -> 80A -0.25720 77A -> 81A 0.19247 77A -> 82A -0.13672 78A -> 79A 0.50424 78A -> 80A 0.28426 71B -> 78B 0.11271 73B -> 78B -0.29137 74B -> 80B 0.10474 75B -> 80B -0.14082 75B -> 81B 0.10004 76B -> 81B 0.14613 77B -> 79B -0.30959 77B -> 80B 0.23929 Excited State 6: 3.045-A 3.1364 eV 395.31 nm f=0.0190 =2.069 74A -> 79A 0.11593 75A -> 81A -0.16927 75A -> 82A -0.10993 76A -> 79A 0.30935 76A -> 80A -0.18463 77A -> 80A 0.11597 77A -> 81A 0.13594 77A -> 82A 0.19229 78A -> 79A 0.36046 78A -> 80A -0.39106 73B -> 78B -0.21082 74B -> 79B 0.11663 75B -> 80B -0.10075 75B -> 81B -0.14078 76B -> 80B 0.11401 76B -> 81B 0.10240 76B -> 82B -0.12846 77B -> 79B 0.43096 77B -> 80B 0.16923 Excited State 7: 2.358-A 3.4291 eV 361.57 nm f=0.0000 =1.140 75A -> 80A -0.10900 75A -> 82A -0.11604 76A -> 80A -0.12834 77A -> 79A -0.11699 77A -> 81A 0.17724 78A -> 79A 0.18083 71B -> 78B -0.33259 73B -> 78B 0.82567 76B -> 81B 0.11249 77B -> 80B 0.11848 Excited State 8: 3.090-A 3.7414 eV 331.38 nm f=0.0026 =2.137 75A -> 79A 0.43950 77A -> 80A 0.42729 70B -> 78B 0.50584 75B -> 78B 0.12895 75B -> 79B -0.32652 76B -> 80B 0.30189 77B -> 79B -0.23194 Excited State 9: 3.243-A 3.8702 eV 320.36 nm f=0.0000 =2.379 75A -> 80A 0.39613 77A -> 79A 0.58662 78A -> 79A 0.25940 67B -> 78B 0.24947 73B -> 78B 0.10955 75B -> 80B 0.29995 76B -> 79B -0.37132 Excited State 10: 3.075-A 4.2900 eV 289.00 nm f=0.0049 =2.113 71A -> 80A 0.10121 74A -> 79A -0.20067 75A -> 81A 0.27026 76A -> 79A 0.14174 77A -> 82A -0.33346 78A -> 83A -0.19406 70B -> 78B 0.48112 73B -> 80B -0.10241 74B -> 79B -0.22668 75B -> 81B 0.19028 76B -> 82B 0.24963 77B -> 79B 0.43469 77B -> 88B 0.11042 ------------------------------------------------------- indole-3-carbinol dimer radical cation - structure B ------------------------------------------------------- Excited State 1: 2.135-A 1.3750 eV 901.73 nm f=0.0001 =0.889 67B -> 78B 0.15218 73B -> 78B -0.12272 75B -> 78B 0.74592 76B -> 78B 0.24145 77B -> 78B -0.56994 This state for optimization and/or second-order correction. Copying the excited state density for this state as the 1-particle RhoCI density. Excited State 2: 2.107-A 1.4939 eV 829.96 nm f=0.0018 =0.860 75B -> 78B 0.51561 76B -> 78B 0.19570 77B -> 78B 0.81770 Excited State 3: 2.095-A 1.9320 eV 641.74 nm f=0.0042 =0.847 75B -> 78B -0.29935 76B -> 78B 0.94639 Excited State 4: 2.054-A 2.5983 eV 477.17 nm f=0.0721 =0.805 75A -> 79A 0.12919 76A -> 79A -0.11915 71B -> 78B -0.12558 73B -> 78B 0.93682 74B -> 78B 0.14224 75B -> 78B 0.16356 Excited State 5: 3.498-A 2.6064 eV 475.69 nm f=0.0000 =2.809 74A -> 81A 0.11651 77A -> 83A -0.22888 77A -> 84A 0.19686 78A -> 80A -0.37594 78A -> 81A -0.48387 74B -> 80B -0.14510 74B -> 83B -0.10076 76B -> 82B 0.22756 76B -> 83B -0.19785 77B -> 80B 0.60377 77B -> 81B -0.10402 77A <- 83A -0.10098 78A <- 80A -0.10718 78A <- 81A -0.14112 76B <- 82B 0.10042 77B <- 80B 0.17429 Excited State 6: 3.052-A 3.5777 eV 346.55 nm f=0.0250 =2.079 73A -> 79A -0.17202 73A -> 82A -0.11661 75A -> 79A 0.30193 75A -> 80A -0.29406 75A -> 81A 0.21051 76A -> 79A 0.59980 76A -> 82A 0.12814 67B -> 78B 0.13036 73B -> 79B 0.29818 74B -> 78B 0.13468 75B -> 78B -0.15313 75B -> 79B 0.30719 75B -> 81B -0.21402 Excited State 7: 2.134-A 3.5847 eV 345.87 nm f=0.0030 =0.888 75A -> 79A -0.11726 73B -> 78B -0.14226 74B -> 78B 0.96707 Excited State 8: 3.489-A 3.8418 eV 322.72 nm f=0.0001 =2.793 74A -> 80A -0.14734 74A -> 81A -0.19605 77A -> 80A -0.30714 77A -> 81A -0.39701 77A -> 83A 0.11531 77A -> 84A -0.13384 78A -> 80A -0.10223 78A -> 81A -0.12078 78A -> 84A 0.17792 78A -> 88A 0.14227 78A -> 89A 0.15452 78A -> 91A 0.12644 74B -> 80B 0.23973 76B -> 80B 0.49403 76B -> 82B -0.11502 76B -> 83B 0.13576 77B -> 80B 0.15580 77B -> 83B -0.18012 77B -> 88B -0.14871 77B -> 89B -0.14709 77B -> 91B -0.12359 Excited State 9: 2.953-A 3.8708 eV 320.31 nm f=0.0260 =1.930 65A -> 82A -0.10144 75A -> 79A 0.53633 75A -> 80A 0.25887 75A -> 81A -0.19787 76A -> 79A -0.19793 77A -> 79A -0.12622 56B -> 78B 0.15523 67B -> 78B 0.52839 73B -> 79B -0.11239 74B -> 78B 0.11526 75B -> 78B -0.13061 75B -> 79B 0.28427 75B -> 81B 0.22503 Excited State 10: 2.078-A 4.2288 eV 293.19 nm f=0.0064 =0.829 71B -> 78B 0.97055 73B -> 78B 0.15734 ------------------------------------------------------- indole-3-carbinol dimer radical cation - structure C ------------------------------------------------------- Excited State 1: 2.054-A 0.4099 eV 3024.93 nm f=0.1367 =0.805 75B -> 78B 0.12890 77B -> 78B 0.98348 This state for optimization and/or second-order correction. Copying the excited state density for this state as the 1-particle RhoCI density. Excited State 2: 2.082-A 1.2569 eV 986.40 nm f=0.0000 =0.834 76B -> 78B 0.98282 Excited State 3: 2.084-A 1.3490 eV 919.10 nm f=0.0720 =0.836 75B -> 78B 0.97588 77B -> 78B -0.13400 Excited State 4: 2.200-A 2.6126 eV 474.55 nm f=0.0003 =0.960 77A -> 79A -0.12555 78A -> 80A 0.15448 74B -> 78B 0.93363 77B -> 79B 0.12893 Excited State 5: 2.244-A 2.6517 eV 467.56 nm f=0.0424 =1.009 77A -> 80A 0.14745 78A -> 79A -0.17399 73B -> 78B 0.91874 76B -> 79B -0.10031 77B -> 80B -0.16533 Excited State 6: 3.249-A 2.9463 eV 420.81 nm f=0.0001 =2.390 75A -> 82A 0.17342 76A -> 80A 0.16618 76A -> 81A -0.20934 77A -> 79A -0.43978 77A -> 82A -0.11797 78A -> 80A 0.34933 74B -> 78B -0.26306 74B -> 80B -0.13713 75B -> 82B 0.15826 76B -> 80B 0.16711 76B -> 81B -0.14247 77B -> 79B 0.55815 77B <- 79B 0.11624 Excited State 7: 3.149-A 3.1295 eV 396.18 nm f=0.0742 =2.228 75A -> 81A -0.21419 76A -> 79A 0.17819 76A -> 82A 0.25547 77A -> 80A -0.40238 77A -> 81A 0.10834 78A -> 79A 0.43180 73B -> 78B 0.31634 73B -> 80B 0.13096 74B -> 79B -0.10637 75B -> 80B 0.11746 75B -> 81B -0.17499 76B -> 79B 0.16012 76B -> 82B 0.18731 77B -> 80B 0.40598 Excited State 8: 3.100-A 3.8264 eV 324.02 nm f=0.0006 =2.152 73A -> 79A -0.10197 75A -> 79A 0.40816 76A -> 80A 0.39801 77A -> 82A -0.11938 78A -> 80A -0.16578 70B -> 78B 0.46683 73B -> 79B 0.10537 75B -> 79B 0.29794 76B -> 80B 0.28365 77B -> 79B -0.28855 77B -> 82B 0.14928 Excited State 9: 3.024-A 3.8407 eV 322.82 nm f=0.0362 =2.036 75A -> 80A 0.39255 76A -> 79A 0.47036 78A -> 79A -0.32301 69B -> 78B -0.42405 72B -> 78B -0.10363 75B -> 80B 0.27888 76B -> 79B 0.28094 77B -> 80B -0.16949 Excited State 10: 2.129-A 4.2678 eV 290.51 nm f=0.0071 =0.883 72B -> 78B 0.97333 ------------------------------------------------------- indole-3-carbinol dimer radical cation - structure D ------------------------------------------------------- Excited State 1: 2.018-A 0.2276 eV 5447.40 nm f=0.0832 =0.768 77B -> 78B 0.99982 This state for optimization and/or second-order correction. Copying the excited state density for this state as the 1-particle RhoCI density. Excited State 2: 2.062-A 0.9514 eV 1303.21 nm f=0.0026 =0.813 75B -> 78B 0.97382 76B -> 78B 0.17932 Excited State 3: 2.059-A 1.0777 eV 1150.43 nm f=0.0031 =0.810 75B -> 78B -0.17325 76B -> 78B 0.97380 Excited State 4: 2.032-A 2.1522 eV 576.09 nm f=0.0744 =0.782 73B -> 78B -0.16318 74B -> 78B 0.96153 75B -> 78B 0.10679 Excited State 5: 2.060-A 2.4046 eV 515.61 nm f=0.0014 =0.811 73B -> 78B 0.95683 74B -> 78B 0.16213 Excited State 6: 3.221-A 2.9253 eV 423.84 nm f=0.0050 =2.343 73A -> 80A 0.11166 74A -> 80A 0.11676 75A -> 80A 0.10794 75A -> 82A -0.14040 76A -> 81A -0.11610 76A -> 82A 0.25028 77A -> 80A -0.22254 78A -> 80A 0.56983 73B -> 78B -0.10543 73B -> 80B -0.12643 74B -> 80B -0.11625 76B -> 81B 0.11191 76B -> 82B -0.24122 77B -> 79B -0.31886 77B -> 80B 0.44468 78A <- 80A 0.12483 Excited State 7: 3.205-A 3.0262 eV 409.71 nm f=0.0068 =2.318 73A -> 79A 0.13228 74A -> 79A -0.10125 75A -> 79A -0.14038 75A -> 81A 0.26323 75A -> 82A 0.13037 76A -> 81A 0.16970 77A -> 79A 0.53099 78A -> 79A 0.28337 73B -> 79B -0.14070 74B -> 79B 0.12230 75B -> 81B -0.25384 75B -> 82B -0.12418 77B -> 79B -0.42379 77B -> 80B -0.30257 77A <- 79A 0.11557 Excited State 8: 2.086-A 3.4767 eV 356.62 nm f=0.0002 =0.838 70B -> 78B -0.12984 71B -> 78B -0.28618 72B -> 78B 0.91778 73B -> 78B 0.10924 Excited State 9: 2.149-A 3.5951 eV 344.87 nm f=0.0028 =0.904 75A -> 79A 0.16046 76A -> 79A 0.10087 69B -> 78B -0.11316 71B -> 78B 0.90828 72B -> 78B 0.26015 Excited State 10: 3.039-A 3.8108 eV 325.35 nm f=0.0008 =2.058 75A -> 79A -0.42985 75A -> 80A 0.13445 76A -> 79A -0.24472 76A -> 80A -0.28164 69B -> 78B 0.19561 70B -> 78B 0.43807 71B -> 78B 0.15468 72B -> 78B 0.23309 75B -> 79B 0.33331 75B -> 80B 0.19316 76B -> 79B -0.11093 76B -> 80B 0.21781 77B -> 79B 0.14490 ------------------------------------------------------------ Diindolylmethane radical cation C1 symmetry ------------------------------------------------------------ Excited State 1: 2.038-A 0.9138 eV 1356.80 nm f=0.1976 =0.788 60B -> 65B 0.10580 64B -> 65B 0.98111 This state for optimization and/or second-order correction. Copying the excited state density for this state as the 1-particle RhoCI density. Excited State 2: 2.105-A 1.4896 eV 832.32 nm f=0.0039 =0.857 59B -> 65B -0.10826 61B -> 65B -0.15377 63B -> 65B 0.95924 Excited State 3: 2.088-A 1.6201 eV 765.27 nm f=0.0045 =0.840 60B -> 65B 0.10362 62B -> 65B 0.96612 Excited State 4: 2.198-A 2.5470 eV 486.78 nm f=0.0324 =0.957 64A -> 66A 0.15438 65A -> 67A -0.17931 61B -> 65B 0.90969 63B -> 65B 0.18331 64B -> 66B -0.14282 Excited State 5: 3.009-A 2.8977 eV 427.87 nm f=0.0053 =2.014 61A -> 70A -0.13142 62A -> 69A -0.17220 63A -> 67A 0.18397 63A -> 68A 0.17687 63A -> 69A -0.14400 64A -> 67A -0.33449 64A -> 68A 0.10343 65A -> 66A 0.51621 65A -> 67A -0.13464 60B -> 65B 0.33785 60B -> 67B -0.11928 61B -> 66B 0.18127 61B -> 70B 0.12471 62B -> 65B -0.11335 62B -> 69B -0.14660 63B -> 68B 0.17774 63B -> 69B 0.10772 64B -> 66B -0.10453 64B -> 67B 0.37117 Excited State 6: 3.118-A 2.9667 eV 417.92 nm f=0.0199 =2.181 60A -> 70A 0.11210 61A -> 67A -0.10660 61A -> 74A -0.10879 62A -> 68A -0.23141 63A -> 66A 0.19473 63A -> 69A 0.17574 64A -> 66A -0.36005 65A -> 66A 0.13969 65A -> 67A 0.41020 60B -> 65B 0.12342 60B -> 70B -0.11310 61B -> 65B 0.32882 61B -> 67B 0.19587 62B -> 68B 0.19077 63B -> 69B -0.16030 64B -> 66B 0.47235 64B <- 66B 0.10871 Excited State 7: 2.265-A 3.2444 eV 382.14 nm f=0.0008 =1.033 62A -> 69A 0.10305 64A -> 67A 0.10193 65A -> 66A -0.19464 60B -> 65B 0.89375 64B -> 65B -0.13115 64B -> 67B -0.13475 Excited State 8: 3.247-A 3.9139 eV 316.78 nm f=0.0046 =2.386 62A -> 66A 0.52444 62A -> 67A 0.27248 63A -> 67A -0.25642 64A -> 67A -0.15973 65A -> 66A -0.11997 58B -> 65B 0.16700 59B -> 65B -0.25707 62B -> 66B 0.39614 62B -> 67B 0.22722 63B -> 67B 0.24072 64B -> 66B -0.18241 64B -> 70B 0.11184 Excited State 9: 3.249-A 3.9480 eV 314.04 nm f=0.0058 =2.388 61A -> 66A 0.10690 62A -> 67A -0.30401 63A -> 66A 0.44543 63A -> 67A -0.30927 64A -> 66A 0.24366 64A -> 67A -0.14222 65A -> 66A 0.13412 65A -> 70A -0.12264 58B -> 65B -0.23677 59B -> 65B -0.18113 62B -> 67B -0.24116 63B -> 66B -0.39460 63B -> 67B 0.26976 Excited State 10: 2.833-A 4.3411 eV 285.61 nm f=0.0339 =1.756 60A -> 67A -0.15824 61A -> 66A 0.27034 62A -> 67A 0.11495 62A -> 69A 0.17131 63A -> 66A -0.15385 63A -> 68A -0.18842 63A -> 69A 0.17267 64A -> 68A -0.10509 64A -> 74A 0.11204 65A -> 66A 0.53171 65A -> 67A -0.10644 65A -> 68A 0.15596 65A -> 70A -0.22024 58B -> 65B 0.21391 59B -> 65B 0.10241 60B -> 67B 0.13846 61B -> 66B -0.19208 62B -> 69B 0.21676 63B -> 68B -0.27669 63B -> 69B -0.14620 64B -> 75B -0.10093 64B -> 76B -0.10039 ------------------------------------------------------------ Diindolylmethane radical cation C2 symmetry (conformer C2-a) ------------------------------------------------------------ Excited State 1: 2.022-A 0.3885 eV 3191.01 nm f=0.0964 =0.772 64B -> 65B 0.99676 This state for optimization and/or second-order correction. Copying the excited state density for this state as the 1-particle RhoCI density. Excited State 2: 2.067-A 1.1280 eV 1099.19 nm f=0.0007 =0.819 61B -> 65B -0.14694 63B -> 65B 0.97968 Excited State 3: 2.068-A 1.1521 eV 1076.12 nm f=0.0012 =0.819 62B -> 65B 0.98724 Excited State 4: 2.031-A 2.0914 eV 592.84 nm f=0.0517 =0.781 61B -> 65B 0.97324 63B -> 65B 0.15193 Excited State 5: 2.093-A 2.6963 eV 459.82 nm f=0.0308 =0.845 64A -> 67A 0.12654 65A -> 66A -0.13474 60B -> 65B 0.95186 Excited State 6: 3.187-A 2.9941 eV 414.10 nm f=0.0044 =2.290 60A -> 71A -0.11803 61A -> 67A -0.10182 61A -> 70A 0.12588 62A -> 68A 0.24536 63A -> 69A -0.23361 64A -> 66A 0.42415 65A -> 67A -0.49495 60B -> 66B -0.11607 60B -> 73B -0.10596 61B -> 67B 0.15589 62B -> 68B -0.19162 63B -> 69B -0.19407 64B -> 66B 0.50838 65A <- 67A -0.10167 64B <- 66B 0.10979 Excited State 7: 3.139-A 3.0165 eV 411.03 nm f=0.0131 =2.213 60A -> 70A -0.11608 61A -> 66A 0.11033 61A -> 71A 0.12297 62A -> 69A -0.24012 63A -> 68A 0.24975 64A -> 67A -0.40239 65A -> 66A 0.50037 60B -> 65B 0.20734 60B -> 67B 0.11317 61B -> 66B -0.17356 61B -> 73B -0.10648 62B -> 69B 0.19224 63B -> 68B 0.19452 64B -> 67B -0.47144 64B <- 67B -0.11051 Excited State 8: 3.085-A 3.7914 eV 327.01 nm f=0.0000 =2.130 61A -> 67A 0.10344 62A -> 66A 0.44377 63A -> 67A -0.43393 65A -> 70A -0.10521 59B -> 65B 0.51773 62B -> 66B -0.33244 63B -> 67B -0.32611 64B -> 66B 0.11737 Excited State 9: 3.173-A 3.8596 eV 321.23 nm f=0.0083 =2.266 61A -> 66A -0.11293 62A -> 67A -0.44527 63A -> 66A 0.46232 65A -> 71A -0.11091 57B -> 65B -0.12122 58B -> 65B 0.42396 62B -> 67B 0.33971 63B -> 66B 0.36240 64B -> 67B -0.14077 Excited State 10: 3.096-A 4.3076 eV 287.82 nm f=0.0041 =2.147 60A -> 66A -0.16427 61A -> 67A -0.19148 62A -> 68A 0.31328 63A -> 69A -0.28434 64A -> 66A -0.16495 64A -> 71A 0.17001 65A -> 67A 0.19290 65A -> 70A 0.19702 59B -> 65B 0.42884 60B -> 66B -0.16166 61B -> 67B 0.17522 62B -> 66B 0.13142 62B -> 68B -0.26670 63B -> 69B -0.25915 64B -> 66B -0.33339 64B -> 73B 0.20084 ------------------------------------------------------------ Diindolylmethane radical cation C2 symmetry (conformer C2-b) ------------------------------------------------------------ Excited State 1: 2.046-A 0.9443 eV 1313.02 nm f=0.2485 =0.797 60B -> 65B 0.10361 63B -> 65B 0.12645 64B -> 65B 0.97681 This state for optimization and/or second-order correction. Copying the excited state density for this state as the 1-particle RhoCI density. Excited State 2: 2.089-A 1.6471 eV 752.75 nm f=0.0167 =0.841 59B -> 65B 0.10546 60B -> 65B -0.13045 63B -> 65B 0.96354 64B -> 65B -0.12716 Excited State 3: 2.103-A 1.6839 eV 736.30 nm f=0.0002 =0.855 58B -> 65B 0.11983 61B -> 65B -0.14320 62B -> 65B 0.96521 Excited State 4: 2.571-A 2.7295 eV 454.23 nm f=0.0022 =1.402 61A -> 66A 0.10534 62A -> 68A -0.13135 63A -> 69A -0.13588 64A -> 67A -0.28312 65A -> 66A -0.33018 61B -> 65B 0.74272 61B -> 66B -0.14678 62B -> 65B 0.18650 62B -> 69B -0.12704 63B -> 68B -0.11172 64B -> 67B 0.27754 Excited State 5: 3.083-A 2.8651 eV 432.74 nm f=0.0008 =2.127 61A -> 67A -0.10550 61A -> 70A 0.13262 62A -> 69A 0.21146 63A -> 68A 0.21190 64A -> 66A 0.43057 65A -> 67A 0.46938 60B -> 65B -0.33737 60B -> 66B 0.10891 61B -> 67B 0.19279 61B -> 70B -0.10775 62B -> 67B 0.11181 62B -> 68B 0.16653 63B -> 65B -0.14582 63B -> 69B 0.18542 64B -> 66B -0.43443 64A <- 66A 0.10543 65A <- 67A 0.10007 64B <- 66B -0.10354 Excited State 6: 2.798-A 3.0667 eV 404.29 nm f=0.0006 =1.708 61A -> 73A -0.10533 62A -> 68A 0.20350 63A -> 67A -0.11195 63A -> 69A 0.20616 64A -> 67A 0.31874 65A -> 66A 0.39794 61B -> 65B 0.62292 61B -> 66B 0.16253 62B -> 69B 0.16091 63B -> 68B 0.14998 64B -> 67B -0.33834 Excited State 7: 2.261-A 3.2514 eV 381.33 nm f=0.0350 =1.028 62A -> 69A 0.11824 63A -> 68A 0.13074 64A -> 66A 0.10938 65A -> 67A 0.14710 60B -> 65B 0.90006 64B -> 65B -0.14078 64B -> 66B -0.18288 Excited State 8: 3.262-A 3.9546 eV 313.52 nm f=0.0019 =2.411 62A -> 66A 0.48556 63A -> 67A 0.46384 65A -> 66A 0.13545 65A -> 73A -0.10793 58B -> 65B -0.28638 62B -> 65B 0.11261 62B -> 66B -0.38211 63B -> 67B -0.37455 64B -> 67B -0.14816 64B -> 70B -0.12449 Excited State 9: 3.262-A 3.9636 eV 312.81 nm f=0.0089 =2.411 62A -> 67A 0.47373 63A -> 66A 0.50058 65A -> 67A 0.12454 65A -> 70A 0.13158 59B -> 65B -0.28665 62B -> 67B -0.37288 63B -> 65B 0.10110 63B -> 66B -0.38570 64B -> 66B -0.14115 Excited State 10: 3.027-A 4.3918 eV 282.31 nm f=0.0019 =2.041 60A -> 67A -0.18943 61A -> 66A 0.21831 62A -> 66A -0.18485 62A -> 68A -0.24710 63A -> 67A -0.16079 63A -> 69A -0.27804 64A -> 67A 0.12951 64A -> 70A 0.14485 65A -> 66A 0.41723 65A -> 68A 0.16736 65A -> 73A -0.16883 58B -> 65B 0.27043 60B -> 67B -0.17075 61B -> 66B -0.15883 62B -> 69B -0.27379 63B -> 68B -0.28352 64B -> 67B -0.16289 64B -> 70B -0.23979 64B -> 73B 0.12270 ------