259 DFT functional: BLYP C 40.539991003094045 14.520419358640952 12.634226909903500 C 39.966823469907126 13.998200554232252 13.837159030707774 C 38.568419225959524 13.907955422249222 13.954885252303150 H 38.114469455245100 13.531519483207067 14.868386765769802 C 37.731514050976600 14.317481266589628 12.923693823285991 C 38.319277623566691 14.820273023613845 11.745364423166105 H 37.650047256382038 15.120963085724020 10.947833153734710 C 39.699948150629986 14.934769770408931 11.557771597945168 C 33.894446847795884 16.911040817310564 13.196541160013757 C 35.140870186267968 17.678206273924584 13.201129379498349 H 35.233481840852683 18.754498451162238 13.262563096549972 C 36.149763812007350 16.770150223010376 13.142483215494920 H 37.213320716995227 16.963631801177883 13.157398033687073 C 35.518610892100170 15.450130820277703 13.092902229904452 C 36.244978347661579 14.235503731744583 13.059128911128012 C 35.683425798719448 12.944847808656284 13.140869050095391 C 36.375847206823366 11.688427346181083 13.046475960205461 H 37.440146271588496 11.581300363854190 12.898859884938394 C 35.450565141604322 10.677718522039441 13.145843050714925 H 35.648825576156462 9.615729820250129 13.105815704789855 C 34.148514990053989 11.270787340752356 13.283992518651276 C 32.907292973378020 10.606758824508487 13.347131705456702 C 31.632249466341136 11.206637439764705 13.433388739177637 C 30.382346330560825 10.443973394585743 13.422040603047105 H 30.288117970363004 9.369032000389803 13.348185376996453 C 29.377045065513592 11.350640090035933 13.506737941354913 H 28.313660656169763 11.157867732385499 13.512107802005827 C 30.013632312208998 12.665656427729788 13.571762328480339 C 29.287249846760808 13.873617299086886 13.649989988108773 C 29.852635864766295 15.158827591832088 13.616034564520449 C 29.155607897583135 16.413774077072283 13.677065472287801 H 28.087568600451934 16.518850550442703 13.798813895927944 C 30.080779332651954 17.419817839515733 13.556322662103076 H 29.882380237515768 18.482176040638308 13.555197966560179 C 31.384160173987819 16.821760959637011 13.441157315366093 C 32.612004249527629 17.494159137963628 13.309063678551725 N 34.344134479532507 12.638576743594010 13.299315760223255 N 31.196444729341508 15.456434202064347 13.495548532740450 N 31.382019030111870 12.552445080550346 13.517232608686625 N 34.153650580722164 15.567326415123036 13.124493883606963 C 40.826229167909524 13.575263364838582 14.932524212339484 C 41.489340922324430 12.763034999021480 16.918614100036958 H 39.412015049527348 12.892787859755730 16.395713214119120 C 42.605087471846758 13.152329212505411 16.128788053666074 C 41.636814689030004 12.226511834490033 18.201262312922118 C 43.907993932744155 13.003288506070268 16.624273732166678 C 42.943713885234722 12.085333983880435 18.678762685453002 H 40.783216428368277 11.930475583551756 18.806213964820511 C 44.059665942298885 12.466292793339775 17.903010566615137 H 44.765332828032243 13.300303191633837 16.025737877435123 H 43.102852962675833 11.673534850278296 19.671756080674562 H 45.057981096157555 12.338003981515953 18.312611958693278 O 41.885281160086322 14.627229189962152 12.503526450326302 H 42.311901678584270 14.297295771689798 13.359454696056524 N 42.157609654871756 13.646897296943825 14.911866984106894 N 40.375552570551982 13.041756510412581 16.131805407774369 C 27.799745044071251 13.799865665003866 13.774985046317829 C 26.955937918120163 14.189767927163977 12.720668489467041 C 27.211676746723587 13.347951551198015 14.965921384656909 C 25.572623477466387 14.119040492219229 12.853090017413709 H 27.384902043815753 14.535833343604899 11.783929959568194 C 25.828289171118918 13.281873789363052 15.120433914451683 H 27.851620471276807 13.049966389086460 15.793246258225064 C 24.995243568808572 13.666291428068652 14.053840294525399 H 24.933748444146428 14.404570745763394 12.018854278548567 H 25.389636866176339 12.929569166224139 16.043532749058098 N 23.589125254912044 13.633651415985780 14.125471089530441 H 23.108184328504105 13.936315959266857 13.285432564410220 C 22.791573016504849 13.061950069114182 15.108572268923322 O 23.232987714257590 12.481137685147045 16.102290542149092 C 21.311020272476341 13.191804556019981 14.863979623560443 C 20.731706375516669 14.266410625784363 14.167152495473500 C 20.478169566393678 12.189011576097007 15.386780157467477 C 19.352708893481132 14.313605862535514 13.962712896437642 H 21.343765602871294 15.090026243660050 13.804422027796122 H 20.930340756393591 11.371477383953627 15.941185905048821 C 19.102080063763410 12.238403702459891 15.184943573314271 C 18.522411220490643 13.290818003248502 14.452328436860286 H 18.915819413470992 15.151372792467633 13.424723061794200 H 18.471011833815709 11.442125362874666 15.573262085976040 C 17.043696928144424 13.346001790657450 14.220585638979763 C 16.534920217404729 13.154322328247224 12.907886960595956 C 16.253537305532564 13.622187050437461 15.347573632755607 C 17.313853652394148 12.632111580610848 11.785836235551439 N 15.264783981562299 13.445107619843332 12.494680257783788 C 16.718393791202836 13.919786205536864 16.677482070323933 N 14.873310834233722 13.653838348370027 15.395838368330569 C 16.474262949895181 12.659028484170095 10.679325386098975 C 15.197511596161087 13.209101680793601 11.146790038080370 C 15.623701958873889 14.119506116322233 17.476368101887719 C 14.436282446265157 13.946268786286394 16.677317254557416 C 14.082456433107927 13.487304078850679 10.307195379875651 C 13.108267308547422 14.033824026218383 17.138221798483102 C 12.786897269943241 13.814886074353318 10.756642737781057 C 11.948572687372973 13.946282935129984 16.314224956764736 C 11.658887954475947 14.146146481396809 9.922626435285764 N 12.322471539623248 13.838662538651016 12.062071900897781 C 10.588082798774838 13.752152665644706 16.824556710575717 N 11.919208490378702 14.040281887008149 14.948532697647526 C 10.564360956877710 14.327205328104279 10.726716174951111 C 10.967059287020239 14.118710092987355 12.091507596530930 C 9.740556254882533 13.771334485569671 15.723494218376635 C 10.606014967962311 13.988779276700880 14.558877099344258 C 10.136547946124535 14.150350183800407 13.227460690209801 C 32.949931131300474 9.107637924029062 13.317704122442024 C 33.267084968199001 8.383967317740955 12.153618566237663 C 32.663597566066834 8.354248815861604 14.462739347539319 C 33.340513721217938 6.978995254978679 12.134881100012960 C 32.732489994490145 6.968003391862644 14.474595352438875 C 33.063354127788706 6.266855813235636 13.316823735039309 C 32.524441655838771 18.988373663898976 13.322143905109453 C 32.160287750571982 19.687223335418707 14.488118783717196 C 32.761961928915532 19.750096434573674 12.171682856974954 C 32.062312066967309 21.084355392943838 14.508126819039033 C 32.669828465043885 21.142623404383148 12.162885375001087 C 32.342219106118549 21.819095647544934 13.345339147007913 F 33.676947266858051 6.322450786920349 10.994250968457212 F 33.090359563430972 4.917204070690494 13.393092607861190 F 32.487011040026594 6.311526891721002 15.626004222505863 F 33.486667331936694 9.075738889081668 10.999032500282464 F 32.294299376970713 8.938562600748851 15.625309402583914 F 33.083331295348337 19.158292035074506 10.992226782134130 F 32.886919413153514 21.781533419929076 10.991837533864867 F 32.289146845079735 23.170010889149793 13.400040253397208 F 31.697044565132597 21.763060852171613 15.623674040416526 F 31.895825048641534 18.975131555810229 15.620157592679561 C 40.278050451709092 15.485903727672444 10.228315129546379 H 33.600277940155394 13.331334049831202 13.348490993963839 H 31.932730331371602 14.758817536297826 13.410156824609530 H 14.274354872833834 13.570883972813480 14.580506382385314 H 12.897671771728193 13.727817895073750 12.891039347396603 H 15.621775802679432 14.376652300169699 18.524233194870192 H 17.756680772163389 13.983180941546921 16.968984100803123 H 11.694310917247149 14.233220442031792 8.846680716627176 H 9.563777234777550 14.585995226396395 10.414390789237986 C 10.151853140965404 13.479675419729828 18.139260569200900 C 8.346638218139473 13.500268486231127 15.794370229377485 C 18.620348436353765 12.094767830929404 11.766089722230349 C 16.860020035064178 12.125276042634200 9.426337355803414 N 9.729082253599524 13.235429321008294 19.194534705623671 N 7.215241897129101 13.247076566681763 15.922456913149391 N 17.281288064321512 11.637264937923069 8.456538604243601 N 19.685984601527895 11.633327801526958 11.691260909970783 C 12.954495411843947 14.269820930236673 18.614886606602727 C 12.468885897088677 15.502599497290275 19.090305373662162 C 13.342429214985160 13.291580816484640 19.550580645725756 C 12.375630877870393 15.750402586194411 20.462476413776692 H 12.177135542670170 16.274041457464175 18.381417756390601 C 13.232640986603288 13.635060082877205 20.921636059452091 H 13.711536459962185 12.330561685072167 19.201017751180700 C 12.751596901154949 14.765521241065402 21.381763139022784 C 12.010304225259103 16.712650627828346 20.813782661222614 N 13.521820586427207 12.763088311996489 21.631308414825622 H 12.669332793010035 14.954986530950693 22.448821435307028 C 8.676839520844613 14.403622021295456 12.996143024782306 C 8.093264469214011 15.600918757562846 13.452830306221284 C 7.867512125775727 13.474636192132690 12.314893607306439 C 6.736603044392925 15.856968194192866 13.240495646726313 H 8.705666762258453 16.335138484650749 13.971559722760789 C 6.508367815527611 13.727715369658579 12.114460984360193 H 8.299333100491044 12.539511675190980 11.966643737465727 C 5.938892742284285 14.919419166188414 12.576529970727856 C 6.302614519570816 16.786982854072590 13.599808279468069 C 5.893517882566204 12.989465625915093 11.604751927174766 H 4.879845506118319 15.112346843450295 12.425664630150388 C 14.277762685707595 13.472242426713169 8.817384163951687 C 15.057022369685500 14.469937824670607 8.200724619506840 C 13.666319820993971 12.495057808165317 8.008764614525472 C 15.224733184210077 14.487370028174720 6.813604108704514 H 15.529125523271214 15.237220334719249 8.810745499103913 C 13.847936778724412 12.506227730956967 6.622780619751297 H 13.067521381164882 11.713701322611380 8.471197120064971 C 14.627007622154025 13.501350118691946 6.021975117637759 C 15.826692980226467 15.268078477044348 6.353932501388575 C 13.386924399827821 11.734925177279731 6.009846978497554 H 14.767469225038322 13.505766044177221 4.944129905274183 C 41.108773015626255 16.774476774111580 10.496631466622381 C 41.170984452239956 14.407493342414714 9.546983197731029 C 39.155878370037101 15.861426944390269 9.226519762915926 H 41.494302918374331 17.166530702283254 9.546981439227331 H 40.481486855029893 17.552364761091287 10.949378442051904 H 41.955986027058792 16.584485925810718 11.158878404653219 H 41.534366842838665 14.781341479848024 8.581382178236845 H 42.035995799507155 14.147883971521310 10.160073229914911 H 40.595524130366897 13.493159184547842 9.357505769604224 H 39.612073274994273 16.241713288492427 8.305596400596597 H 38.535838218153017 14.998480200913292 8.954329643430064 H 38.499335896027233 16.649321080243599 9.615649904275392 C 12.000087790173517 16.742171654353896 22.363467833587318 C 12.927460564004907 17.849416083278150 20.295045203933867 C 10.569131993165657 16.953499399024299 20.296564654134507 H 11.631592318486861 17.712766171471532 22.717821288047141 H 11.346081996363377 15.950554369727080 22.749508629802992 H 13.015170023596056 16.584632177873193 22.748433251177122 H 12.558965092318251 18.820010600395786 20.649398658393689 H 13.951095056575451 17.702087647668549 20.660935566857887 H 12.938347631209243 17.851653154703023 19.198101510174190 H 10.200636521479002 17.924093916141935 20.650918108594329 H 10.558270484540415 16.947474300289588 19.199634972789518 H 9.901929882673944 16.163830985109005 20.663544408099089 C 13.309877593737784 13.269317221591939 23.080898860068572 C 12.662229907548467 11.492130283820430 21.411605079849529 C 15.016162251737589 12.399121506416320 21.439029576278138 H 13.601516311192151 12.490780778123195 23.796606107951821 H 13.920091535171769 14.163351477113626 23.259086108864292 H 12.254114901897275 13.521435753766729 23.239676642682237 H 12.953868625002833 10.713593840351686 22.127312327732778 H 11.600494589591264 11.727859545493484 21.554988585851429 H 12.808103795930478 11.111985545785320 20.392968841130070 H 15.307800969191955 11.620585062947576 22.154736824161386 H 15.183744173816988 12.027341068260920 20.420646247075840 H 15.642111600752266 13.285130791315980 21.602075457979254 C 4.794276951982276 16.839368168353662 13.246716845065084 C 6.462881152005950 16.887225067207581 15.138238032571440 C 7.015932760417606 17.994597078083665 12.940001509844290 H 4.356445916599463 17.777617126948225 13.609210812120855 H 4.661234569170985 16.781131234973177 12.159372748669499 H 4.269816753411252 15.997397624695068 13.715156919915747 H 6.025050116623137 17.825474025802144 15.500731999627211 H 5.953808870717737 16.045695861285623 15.624121771756412 H 7.526167852558742 16.863299805784855 15.407046466764664 H 6.578101725034792 18.932846036678228 13.302495476900061 H 8.084319719260076 17.980884034096579 13.188537741810467 H 6.903378553178803 17.947013699875452 11.849828875555968 C 4.431859230137721 13.495343629286248 11.504047262505438 C 6.439317605529421 12.740691946289026 10.175516355710572 C 5.910277331216116 11.652813390186253 12.389340941628856 H 3.811690682405047 12.750707829724155 10.989929086972159 H 4.024013488992786 13.666373652154617 12.507949440363213 H 4.398437476684203 14.436310927022193 10.941132943103627 H 5.819149057796747 11.996056146726932 9.661398180177294 H 6.424408692585820 13.674699823884993 9.600350284994022 H 7.470747180897432 12.370663906276802 10.226909746928467 H 5.290108783483442 10.908177590624160 11.875222766095577 H 6.936828081527655 11.272752901954844 12.461150288653576 H 5.516065605524625 11.806851544695459 13.401407323978717 C 13.734949756966063 11.965521802272075 4.517130144221562 C 13.905091297897759 10.338006728877138 6.437189831786425 C 11.846667707370367 11.773495023535384 6.179026434401156 H 13.270002804991375 11.187636461663978 3.898965337138152 H 13.365372455016526 12.946170124328868 4.192860986991183 H 14.822205151022041 11.930214860303000 4.375574049527724 H 13.440144345923070 9.560121388269041 5.819025024703015 H 14.993915742276270 10.287690794766261 6.313340584318485 H 13.657499349755961 10.151785390718421 7.489534281303657 H 11.381720755395678 10.995609682927286 5.560861627317746 H 11.580092915997335 11.600511800885625 7.228990093432329 H 11.459676612512132 12.752372468959333 5.870083333910617 C 15.862191865752846 15.074112988944536 4.816526498228514 C 15.222402150077507 16.659640341423806 6.671561483382750 C 17.275622412931696 15.211971578401357 6.901614448293140 H 16.469281069379463 15.861473994821296 4.352937946531281 H 16.298111702090310 14.097717029415287 4.571508485620306 H 14.844961619283186 15.122292921696335 4.408690354970824 H 15.829491353704123 17.447001347300567 6.207972931685517 H 14.199271743927635 16.722442054313305 6.280832527622175 H 15.199615815060021 16.820010359238552 7.756536709055011 H 17.882711616558311 15.999332584278116 6.438025896595907 H 17.271770935903749 15.358991152067642 7.988711229211787