Hel-DiDiKTa, obtained using SCS-CC2/cc-pVDZ.

   10.37957594549498      3.65312044695543     -2.40063205885899  o
    4.71148568878917     -7.94370554198387      2.12239341506084  o
  -11.57255487721130      2.83668851603020      1.51787124801531  o
    1.25552759719410      2.64912826627847     -2.99189472092697  o
    4.37138491032516     -0.37278417540715      0.39674250013852  n
   -4.89795801324077     -0.77562393932153     -0.21526909644544  n
    6.62670161021802     -1.68069976505545     -0.09050554210734  c
    4.51449990614755      2.24113800906314      0.98254470337440  c
    2.72622322221665      3.39057344352788      2.60783260667632  c
    1.22951557555008      2.25998129343060      3.47457697868573  h
    2.88305574334942      5.98234618631400      3.11723118275962  c
    1.48494788777176      6.84296889901075      4.37894439336378  h
    4.83636398202836      7.46986571918658      2.06245635062007  c
    4.93650996270312      9.49714948754039      2.46303447659890  h
    6.67874047778138      6.30581063779741      0.57017194304154  c
    8.27774033346024      7.36011219327628     -0.21116980817551  h
    6.56324079762036      3.68602456764449      0.05433943260149  c
    8.69830784820738      2.45321712137310     -1.29703332771246  c
    8.77783458678417     -0.34296660099580     -0.97933544124746  c
   11.01051923765290     -1.68065797877835     -1.53296588007265  c
   12.61549533171732     -0.59469303004675     -2.25832621857474  h
   11.16152950841213     -4.30607074757129     -1.15391783917360  c
   12.91419825267014     -5.32074521149647     -1.57520370459347  h
    9.05495925440751     -5.61023361532334     -0.20684121978083  c
    9.11254494208129     -7.64459820805684      0.16566990904710  h
    6.77616917822894     -4.32986532282577      0.31329359352229  c
    4.58043386185462     -5.72939880142808      1.35848668197918  c
    2.16053570306915     -4.31258540067164      1.22283790804532  c
   -0.14099957080548     -5.57935923784568      1.73939826053464  c
   -0.01816480370506     -7.51521006893469      2.45914523246302  h
   -2.46193884937406     -4.39502726832472      1.41967476271704  c
   -4.19940477584074     -5.34692183699671      1.99197971707689  h
   -2.55030815705029     -1.93862332564249      0.31740241269707  c
   -5.00089124414406      1.87157454404053     -0.38325971999236  c
   -7.19406568736833     -2.15026262867614     -0.48783384100120  c
   -7.22009701672644     -4.63504198824117     -1.48819194386807  c
   -5.46486417094103     -5.51202176672253     -2.13130847279679  h
   -9.50721972906777     -5.94743418606161     -1.71270638663302  c
   -9.49085865109640     -7.86081085875615     -2.50243513968642  h
  -11.81445028090595     -4.81866302850245     -0.98025446726823  c
  -13.58964980664011     -5.86659652932798     -1.15063029750512  h
  -11.80779138172812     -2.32361256420820     -0.11692103050355  c
  -13.55570365789249     -1.33432857733241      0.37725017805680  h
   -9.52076684664806     -0.95598403919620      0.10013110563882  c
   -9.63588379030121      1.78703339309849      0.72322214487350  c
   -7.28888579972349      3.19106857912931      0.07942037629700  c
   -7.31660505726888      5.84972402219385     -0.08572868641923  c
   -9.10137366416747      6.81120446557288      0.32825527470594  h
   -5.13413883499954      7.20088212774390     -0.76804368730268  c
   -5.18913023966224      9.26393597986540     -0.91026082689069  h
   -2.88704097590698      5.88292756237636     -1.28555719110340  c
   -1.15687569825439      6.86069930092591     -1.86323000264747  h
   -2.79694961529539      3.23140388050411     -1.06323580803094  c
   -0.42811151799632      1.83487532648199     -1.58598168965248  c
   -0.27204877095607     -0.59969867616492     -0.16946907909345  c
    2.09222340977430     -1.74447589436389      0.49807848016271  c

DiKTa, obtained using SCS-CC2/cc-pVDZ.

    4.72936784332504     -5.59056443438463     -1.70807104279422  c
    2.41196604775829     -4.35067937052928     -1.41193264507670  c
    2.32716534041690     -1.89208602477788     -0.34283871808002  c
    4.63236120679557     -0.65782609109251      0.24674266003725  c
    6.95359029215368     -1.95467958701950     -0.04289189029502  c
   -2.32714091310053     -1.89211579783416      0.34282085132402  c
   -2.41190274190249     -4.35072334106059      1.41188377341532  c
   -4.72929183140281     -5.59062183741051      1.70807255649551  c
   -4.75167879661127     -7.48095818109818      2.55203287295794  h
   -6.95356373883866     -1.95478042925545      0.04286001956980  c
   -4.63235242826511     -0.65789837349149     -0.24678504882299  c
    4.75179593500558     -7.48086262677101     -2.55211502071383  h
    8.67852280148952     -0.92957413630695      0.45869762360953  h
   -8.67849628393369     -0.92976940426478     -0.45892146710212  h
   -0.00001666904311      2.05135618245244     -0.00001646241723  c
   -2.27032853837953      3.40970591363836     -0.47412106741127  c
    2.27027077308829      3.40973712713135      0.47410744079239  c
    2.23502059061649      6.07280173227104      0.49241951414974  c
   -2.23512862054170      6.07276906644426     -0.49237587590207  c
   -4.01660149803564      7.04086741264567     -0.90441862909318  h
    4.01644179701538      7.04092133745104      0.90463553842401  h
   -7.01816001281410     -4.42107204114214      0.97834829348336  c
    7.01820439564262     -4.42103108180307     -0.97821972129949  c
   -0.00005664664473      7.41463365842061     -0.00000472757125  c
    8.81841875672493     -5.41461153836504     -1.20386142202911  h
   -8.81839162474032     -5.41454750253898      1.20431493437462  h
   -0.00005132454276      9.48309990486140     -0.00009713690274  h
    0.00000290964291     -0.60058376157123     -0.00002218008842  n
    4.68050782375414      2.05716978378537      0.96853543346867  c
   -4.68054339582008      2.05710260732725     -0.96855773015036  c
    6.61216916905035      3.13648747022534      1.74205329503416  o
   -6.61222980124572      3.13639826001467     -1.74204267644029  o
    0.67561997642053     -5.26113344473112     -2.05759421563880  h
   -0.67553614646523     -5.26118865404885      2.05747436453468  h

Hel-DiKTa-2, obtained using SCS-CC2/cc-pVDZ.

   -0.44417445835637     -0.01346618842294     -0.00154768570283       n
   -1.70398684101045     -2.34750661939879      0.17345229255917       c
   -4.07110125876406     -2.59339211463147      1.47508620426014       c
   -0.55164885271198     -4.48326186670322     -0.84164244561234       c
   -5.10258181223383     -0.69621290187773      3.05586290140644       c
   -5.39826348079418     -4.92985895396195      1.24554495035079       c
   -1.88397380653714     -6.79809323153828     -0.98144249519709       c
   -7.39506527582139     -1.03247076996340      4.22550700162988       c
   -4.05859127176436      1.03283170765478      3.38673127056113       h
   -7.78130262066962     -5.19062226303884      2.42750061632997       c
   -4.28308695689890     -6.99197535332008     -0.06397100905044       c
   -0.90326263535348     -8.37418907705343     -1.85241726984408       h
   -8.77817661946785     -3.27785469941492      3.86826939401691       c
   -8.13554312263583      0.44277795074417      5.44296684219372       h
   -8.79116848663144     -6.96407354696803      2.20274036953682       h
   -5.33294698673712     -8.74900113770223     -0.21657962236389       h
  -10.60443441045440     -3.51025321923720      4.77398111443861       h
   -1.67267407898853      2.33790303119147     -0.17668183452028       c
   -4.03874347819066      2.61443988429955     -1.47375394733646       c
   -0.49151398771129      4.45948722222538      0.83560477061777       c
   -5.09728490988335      0.73044529077495     -3.05259556492268       c
   -5.33567575127301      4.96771583758204     -1.24155762821040       c
   -1.79379418574970      6.79106534005008      0.97834901351756       c
   -7.38746101786266      1.09578226459347     -4.21780825736450       c
   -4.07593895766425     -1.01167811332326     -3.38527051226040       h
   -7.71762262944364      5.25851634354115     -2.41877575077444       c
   -4.19215144565831      7.01546275942572      0.06578325641188       c
   -0.79147966541489      8.35486095816627      1.84687659282246       h
   -8.74131751124592      3.35851576967101     -3.85758488246158       c
   -8.14893183228732     -0.36983074256252     -5.43392639237400       h
   -8.70470595714739      7.04449840145751     -2.19205207852922       h
   -5.21934798998483      8.78561647125302      0.22048001710217       h
  -10.56632997271089      3.61405587571660     -4.75957573212762       h
    2.12513687616374     -4.44990253127938     -1.60994273028126       c
    2.18651140150760      4.39240005478181      1.59506869588932       c
    2.18621849395700     -0.03199684288202     -0.00955634505400       c
    3.51298009404695     -2.18557031789342     -0.79014362903894       c
    3.54387522659350      2.11024205478433      0.76879728264187       c
    6.15028377482829     -2.15989271919977     -0.81247641247739       c
    6.17164145958216      2.04601404297982      0.77916620993301       c
    7.54004128528411     -0.06809061202014     -0.02046384429302       c
    7.05660398706477     -3.87066556675341     -1.48558174320219       h
    7.11075597912874      3.74450556039583      1.44875853977678       h
    3.14724060856213     -6.24008922984141     -2.66228208080582       o
    3.23596514022724      6.16781665388920      2.64462447982014       o
   10.42414130929418     -0.01219440273551      0.00250010767381       c
   11.55901255894639     -2.49502053105798     -0.94357049376793       c
   10.99708359607151     -4.09582643548674      0.24026922916575       h
   11.00054368462082     -2.90097527837674     -2.89379053961951       h
   13.62268231318575     -2.37426325171432     -0.89536358011802       h
   11.34399951954666      0.44923703466637      2.71637360163354       c
   13.41218193979135      0.51301907110353      2.76818800247113       h
   10.63905797266113      2.23947475583399      3.47246058630562       h
   10.71297650007508     -1.06514602452713      3.97588173838022       h
   11.34797172387798      2.13960839888938     -1.71187644761524       c
   10.64857652319247      3.97840263304149     -1.07691145943047       h
   13.41634311673597      2.21559617641884     -1.71030608519882       h
   10.71315224460544      1.85522729260368     -3.65960583442368       h


 DiKTa, obtained using PBE0/6-31G(d,p).

   -4.69813317664298      5.55085886602469     -1.64196224987687       c
   -2.40241450191592      4.32477242566423     -1.36674253588341       c
   -2.30820787473930      1.88250737905802     -0.33852364971900       c
   -4.59392422904500      0.65262258917046      0.23007982585723       c
   -6.89004352571223      1.93573340531688     -0.03808365075604       c
    2.30811527815879      1.88260375509080      0.33842349423396       c
    2.40218773477997      4.32484612498341      1.36671041053915       c
    4.69784782799691      5.55101949274599      1.64202272111313       c
    4.72275819788061      7.43448874240565      2.45610540080346       h
    6.88994903940559      1.93600930533228      0.03814034254003       c
    4.59389399342687      0.65281534123601     -0.23014218681961       c
   -4.72314370201172      7.43434512321955     -2.45600335559229       h
   -8.59187040975279      0.89667127060197      0.44329195625231       h
    8.59183450495626      0.89703031856722     -0.44321447748087       h
    0.00004157397492     -2.02641569325566     -0.00005480205785       c
    2.24981722695927     -3.37831443036525     -0.44364344531303       c
   -2.24967171804704     -3.37840891667190      0.44357352544611       c
   -2.21257639405849     -6.01354130212655      0.46092310107214       c
    2.21284662489549     -6.01345059527217     -0.46087963737108       c
    3.99140205910961     -6.96021661593081     -0.84852104873605       h
   -3.99108836457155     -6.96037913237823      0.84858907887683       h
    6.95957599877176      4.38801400042738      0.92988698683970       c
   -6.95979709672931      4.38774943876878     -0.92978305190239       c
    0.00016818562583     -7.34508768878496      0.00004724315332       c
   -8.74509696351169      5.37397294108207     -1.13912880262960       h
    8.74483051212695      5.37430931233372      1.13930265743382       h
    0.00021542877915     -9.39512684842783      0.00008125822371       h
   -0.00001511780906      0.60092346162697     -0.00007180959305       n
   -4.64797606562393     -2.04897335410392      0.88978699829987       c
    4.64806677247831     -2.04877115340770     -0.88996841200863       c
   -6.56926440438103     -3.13012157952432      1.58959604900848       o
    6.56950439959990     -3.12991181992357     -1.58945054009625       o
   -0.68303206210085      5.23958884659417     -1.99438672502938       h
    0.68275049290705      5.23957561851124      1.99433192297153       h

Hel-DiKta-2, obtained using PBE0/6-31G(d,p).

   -0.44417445835637     -0.01346618842294     -0.00154768570283       n
   -1.70398684101045     -2.34750661939879      0.17345229255917       c
   -4.07110125876406     -2.59339211463147      1.47508620426014       c
   -0.55164885271198     -4.48326186670322     -0.84164244561234       c
   -5.10258181223383     -0.69621290187773      3.05586290140644       c
   -5.39826348079418     -4.92985895396195      1.24554495035079       c
   -1.88397380653714     -6.79809323153828     -0.98144249519709       c
   -7.39506527582139     -1.03247076996340      4.22550700162988       c
   -4.05859127176436      1.03283170765478      3.38673127056113       h
   -7.78130262066962     -5.19062226303884      2.42750061632997       c
   -4.28308695689890     -6.99197535332008     -0.06397100905044       c
   -0.90326263535348     -8.37418907705343     -1.85241726984408       h
   -8.77817661946785     -3.27785469941492      3.86826939401691       c
   -8.13554312263583      0.44277795074417      5.44296684219372       h
   -8.79116848663144     -6.96407354696803      2.20274036953682       h
   -5.33294698673712     -8.74900113770223     -0.21657962236389       h
  -10.60443441045440     -3.51025321923720      4.77398111443861       h
   -1.67267407898853      2.33790303119147     -0.17668183452028       c
   -4.03874347819066      2.61443988429955     -1.47375394733646       c
   -0.49151398771129      4.45948722222538      0.83560477061777       c
   -5.09728490988335      0.73044529077495     -3.05259556492268       c
   -5.33567575127301      4.96771583758204     -1.24155762821040       c
   -1.79379418574970      6.79106534005008      0.97834901351756       c
   -7.38746101786266      1.09578226459347     -4.21780825736450       c
   -4.07593895766425     -1.01167811332326     -3.38527051226040       h
   -7.71762262944364      5.25851634354115     -2.41877575077444       c
   -4.19215144565831      7.01546275942572      0.06578325641188       c
   -0.79147966541489      8.35486095816627      1.84687659282246       h
   -8.74131751124592      3.35851576967101     -3.85758488246158       c
   -8.14893183228732     -0.36983074256252     -5.43392639237400       h
   -8.70470595714739      7.04449840145751     -2.19205207852922       h
   -5.21934798998483      8.78561647125302      0.22048001710217       h
  -10.56632997271089      3.61405587571660     -4.75957573212762       h
    2.12513687616374     -4.44990253127938     -1.60994273028126       c
    2.18651140150760      4.39240005478181      1.59506869588932       c
    2.18621849395700     -0.03199684288202     -0.00955634505400       c
    3.51298009404695     -2.18557031789342     -0.79014362903894       c
    3.54387522659350      2.11024205478433      0.76879728264187       c
    6.15028377482829     -2.15989271919977     -0.81247641247739       c
    6.17164145958216      2.04601404297982      0.77916620993301       c
    7.54004128528411     -0.06809061202014     -0.02046384429302       c
    7.05660398706477     -3.87066556675341     -1.48558174320219       h
    7.11075597912874      3.74450556039583      1.44875853977678       h
    3.14724060856213     -6.24008922984141     -2.66228208080582       o
    3.23596514022724      6.16781665388920      2.64462447982014       o
   10.42414130929418     -0.01219440273551      0.00250010767381       c
   11.55901255894639     -2.49502053105798     -0.94357049376793       c
   10.99708359607151     -4.09582643548674      0.24026922916575       h
   11.00054368462082     -2.90097527837674     -2.89379053961951       h
   13.62268231318575     -2.37426325171432     -0.89536358011802       h
   11.34399951954666      0.44923703466637      2.71637360163354       c
   13.41218193979135      0.51301907110353      2.76818800247113       h
   10.63905797266113      2.23947475583399      3.47246058630562       h
   10.71297650007508     -1.06514602452713      3.97588173838022       h
   11.34797172387798      2.13960839888938     -1.71187644761524       c
   10.64857652319247      3.97840263304149     -1.07691145943047       h
   13.41634311673597      2.21559617641884     -1.71030608519882       h
   10.71315224460544      1.85522729260368     -3.65960583442368       h

Hel-DiDiKTa, obtained using PBE0/ 6-31G(d,p).

   10.38648284691803      3.62954029164947     -2.18318926296599       o
    4.63105734755620     -7.88637517311033      1.93339959354276       o
  -11.49520973552177      2.82785232566473      1.38871627135660       o
    1.23612466557835      2.67579362265595     -2.93575190840023       o
    4.33822916545651     -0.35577118013385      0.39191975132982       n
   -4.86693485318912     -0.76730628872302     -0.22379270701312       n
    6.57019981881680     -1.65622968218016     -0.10179387760015       c
    4.49765591065741      2.22913984361323      1.01377192987850       c
    2.71928566960431      3.36932500315112      2.60507440158497       c
    1.20647864200564      2.25736668286015      3.42271921503580       h
    2.88773774681587      5.92696160962226      3.13335112148542       c
    1.48679683710563      6.78008603121801      4.36637285675357       h
    4.84041254691407      7.39590620395052      2.13001236958658       c
    4.94723876520610      9.40083760080140      2.54612628459574       h
    6.67341477046889      6.24277075122397      0.66975673601733       c
    8.28402457407505      7.27131089083097     -0.07542652886800       h
    6.54606612637372      3.65911072617686      0.13009252644011       c
    8.68137917776305      2.44063232322740     -1.17447235049296       c
    8.71807765926369     -0.33584590778870     -0.94206438204002       c
   10.92127723225080     -1.66566697448779     -1.50098301118521       c
   12.51755157341290     -0.57219206550258     -2.18401885273832       h
   11.05706350352930     -4.26899715885211     -1.17775480478578       c
   12.79025228247123     -5.27742494322681     -1.60435858955858       h
    8.95855475830405     -5.55762975475882     -0.27547104756914       c
    8.98815731817571     -7.58105212181999      0.06243466170441       h
    6.70864115531201     -4.28699302081558      0.25025454205191       c
    4.52199936270124     -5.68094194383414      1.24072614871193       c
    2.13440787257168     -4.25751896232096      1.15723426870878       c
   -0.13604327403257     -5.50749532045337      1.68286726174932       c
    0.00520808522223     -7.43225319639044      2.37872111566180       h
   -2.43342301803044     -4.33499584404314      1.39323838599260       c
   -4.15231790850322     -5.27867972137904      1.96957084145233       h
   -2.53277347974077     -1.91015596210827      0.29866176667191       c
   -4.97929229987210      1.85319016783243     -0.42450807849143       c
   -7.14270557885744     -2.14008838932713     -0.46449468346329       c
   -7.17791306643923     -4.61517797886156     -1.40404950919884       c
   -5.44184056541852     -5.49768953154982     -2.03433553547858       h
   -9.44136844689954     -5.92045906199900     -1.58115275264675       c
   -9.42754321051135     -7.83212302556131     -2.32605255861214       h
  -11.71887394115785     -4.79870818088742     -0.85725725264838       c
  -13.47723198246368     -5.84473017694974     -0.98938312440747       h
  -11.70815352480598     -2.31321942844371     -0.05543700583433       c
  -13.43295758889630     -1.31205953077610      0.42443059971998       h
   -9.44835476441282     -0.95274133469082      0.11277318643222       c
   -9.57241717476289      1.77868960476955      0.65410413445864       c
   -7.24550479076029      3.16308218273411      0.02025597441840       c
   -7.28049684956293      5.79159485754526     -0.17535902622726       c
   -9.05973636463715      6.73130086137144      0.22567865369374       h
   -5.13010000418091      7.13022582747586     -0.86687028948637       c
   -5.18992684382193      9.17298765178098     -1.02924689718070       h
   -2.90734932462296      5.82406602168664     -1.36649309203387       c
   -1.18787239850125      6.78212504571540     -1.94524628666982       h
   -2.80739604027624      3.20326153977152     -1.11846086791423       c
   -0.43885676901843      1.83966917735164     -1.58937117159867       c
   -0.27596237636369     -0.58381388121982     -0.20549259914225       c
    2.07031403132259     -1.70773794738422      0.45426559590598       c

Hel-DiDiKta, obtained using B3LYP/6-31G(d,p).

   10.41286720318538      3.64769489060810     -2.18893969958836       o
    4.65602440922389     -7.91162758342408      1.94632909974397       o
  -11.52269391239845      2.84049081404147      1.40388132357301       o
    1.24111543229530      2.67621125213132     -2.95080168732253       o
    4.35495702118481     -0.35934465225114      0.40157058269046       n
   -4.88321106437166     -0.77622957552251     -0.23357770892920       n
    6.60087574313194     -1.66232026950645     -0.09394206551801       c
    4.51049848945650      2.23966939762567      1.02369677152841       c
    2.72244529169850      3.38293859021242      2.61081538957668       c
    1.21313614717180      2.27094058567266      3.42786115984338       h
    2.87529201050469      5.95073058492170      3.12240393799761       c
    1.46840413265426      6.80633432720380      4.34559909737476       h
    4.82654384682482      7.42475098364289      2.10736589161008       c
    4.92189942749023      9.43286845875382      2.50791413246266       h
    6.67113198130036      6.26983729862530      0.65243739600943       c
    8.27308494949178      7.30583807700493     -0.09587714507809       h
    6.55902586819305      3.67516772912799      0.12796847426675       c
    8.70347763516101      2.45162863959466     -1.17350292098679       c
    8.75002347954012     -0.33261636582760     -0.93865342637016       c
   10.96074038308385     -1.66400968466925     -1.49707316781627       c
   12.55762132633461     -0.57534412869223     -2.18043782171650       h
   11.09817638527636     -4.27273125769069     -1.16915655088115       c
   12.83249711017189     -5.27864570630865     -1.59466051504461       h
    8.99794987899632     -5.56958038282319     -0.26488102232045       c
    9.03599762495584     -7.59146262308606      0.06978947581360       h
    6.73978951116036     -4.29977701810455      0.26191226256568       c
    4.54404868721975     -5.69729752351427      1.24951526495598       c
    2.14501868480783     -4.27700203875101      1.16142190181925       c
   -0.13138698884114     -5.53212790059553      1.68257624392485       c
    0.00457124751545     -7.45563666755877      2.37700713405927       h
   -2.43434520438329     -4.35891599743321      1.38528830815155       c
   -4.14958347478893     -5.30724860105601      1.95468924815585       h
   -2.53734850670848     -1.92842016518261      0.28998981344810       c
   -4.99093301285068      1.85911067980676     -0.42650929846616       c
   -7.17476478270185     -2.15026456455272     -0.47688561771662       c
   -7.21659953983167     -4.62999343174339     -1.42001202584332       c
   -5.48535150962821     -5.51695151002233     -2.04860674723414       h
   -9.48765539879844     -5.93450161689247     -1.59480035477845       c
   -9.47954469423609     -7.84598416674603     -2.33825452025218       h
  -11.76623236777409     -4.80406744420028     -0.86529425789154       c
  -13.52668989481356     -5.84575062906150     -0.99489923498937       h
  -11.74989757508143     -2.31453656755834     -0.05691666139638       c
  -13.47325599868009     -1.31667046254034      0.42667937381812       h
   -9.48210716287229     -0.95327045800803      0.10925640609892       c
   -9.59529608905374      1.78463090373134      0.66000952862391       c
   -7.26062637927564      3.17329993193462      0.03003908660835       c
   -7.28835811027573      5.80987228870253     -0.15366308049560       c
   -9.06069256606039      6.75623390796873      0.25233135107195       h
   -5.12934789318002      7.14771146338345     -0.84278195047047       c
   -5.18390806608869      9.19097973429219     -0.99311533351992       h
   -2.90455064022016      5.83754543819251     -1.35424955641890       c
   -1.18678769570097      6.79839369799341     -1.92601643354158       h
   -2.81003598768388      3.20853198595614     -1.12092507079151       c
   -0.44081452529210      1.83514517298951     -1.59985537218392       c
   -0.27488334274181     -0.59808131352311     -0.21878304303484       c
    2.07645942070674     -1.72122303306850      0.45157084644049       c

Hel-DiDiKta, obtained using M062X/6-31G(d,p).

   10.39007332657052      3.59958435299097     -2.24091094769498       o
    4.64577264495298     -7.86291233344442      2.01407767133405       o
  -11.49497351975516      2.80141505706566      1.44626788073364       o
    1.20275399179773      2.67670636037814     -2.94240374438799       o
    4.34507186378369     -0.35363956905595      0.37618967099968       n
   -4.87815982641846     -0.77739553654650     -0.23589829262038       n
    6.58833552051411     -1.66423267235293     -0.09395907305321       c
    4.50998259422222      2.24608879729909      0.98365347477257       c
    2.72479989046007      3.41069677737838      2.55446375629403       c
    1.20457946724209      2.31318730309946      3.37876229545875       h
    2.89671583567321      5.97528568629241      3.05085323742816       c
    1.49110730241475      6.84585039036857      4.26473960587472       h
    4.85761850335399      7.43035213190076      2.03912032204705       c
    4.96624941010293      9.43802930082273      2.43267657620795       h
    6.69286383182854      6.25603473895070      0.59687566825033       c
    8.30496084990129      7.27459334512380     -0.15712505877104       h
    6.55559601526186      3.66656191631883      0.08633969728541       c
    8.69659903203731      2.42604741693378     -1.21490493083218       c
    8.73998714404837     -0.35815979396582     -0.94528447537046       c
   10.94929053244470     -1.68730055925707     -1.47520525700651       c
   12.54864701692953     -0.60243902198554     -2.16325454199018       h
   11.08819296211633     -4.28839141815391     -1.11826622612254       c
   12.82294076511788     -5.29924561088324     -1.52365783505370       h
    8.98471801661385     -5.56699523747340     -0.20919646236271       c
    9.01519362995890     -7.58605044744148      0.15128202556816       h
    6.73408442796518     -4.28817598937477      0.29120868680381       c
    4.53467942505290     -5.67654833057518      1.29176387210890       c
    2.13285829714271     -4.25704275133547      1.17274892025977       c
   -0.13574469730357     -5.52031900199113      1.68124209727503       c
    0.00563894278053     -7.44284700109140      2.38143098293635       h
   -2.43758230524892     -4.35950370226054      1.37349452735621       c
   -4.15565516485389     -5.31144001361875      1.93442004565452       h
   -2.53601813951093     -1.92922329878909      0.28215500890116       c
   -4.98928139221054      1.85525941794794     -0.39917818940623       c
   -7.16493253763244     -2.14894553571197     -0.48958268760348       c
   -7.20448828504600     -4.61511939735144     -1.45934478557320       c
   -5.46814933264055     -5.49565618623084     -2.08997474200914       h
   -9.47242609589351     -5.90993328743883     -1.65906616110562       c
   -9.46240487821082     -7.81259459570407     -2.42335644692056       h
  -11.75116180186433     -4.78830334879975     -0.93338109045941       c
  -13.51097493229248     -5.82565339163826     -1.08786431209668       h
  -11.73496684890550     -2.31286793938300     -0.09762514175101       c
  -13.45871077663526     -1.31515679190790      0.39027002041581       h
   -9.46785862783033     -0.96787237183684      0.09866449112409       c
   -9.58364403771836      1.76644039997618      0.68949492547532       c
   -7.24836961557774      3.16617566441364      0.07056615325422       c
   -7.28360733877766      5.79658184480995     -0.08543262874163       c
   -9.06017667082611      6.73433009236245      0.32944540537662       h
   -5.13035322748271      7.14481451322174     -0.75732664501525       c
   -5.18719618955992      9.18814136564059     -0.88818640026532       h
   -2.90923527130358      5.84047829315075     -1.27968474266750       c
   -1.18815396769505      6.80427074626668     -1.84572385988140       h
   -2.82043137114089      3.21618915624659     -1.07685665737262       c
   -0.45322813625903      1.84092206577774     -1.58704869818135       c
   -0.28122148419151     -0.60282830556892     -0.21416266263993       c
    2.07067874846624     -1.71423293610295      0.45249870197173       c

Hel-DiDiKta, obtained using CAM-B3LYP/6-31G(d,p).

   10.36637994031639      3.59577277538093     -2.25353242853652       o
    4.63166583937099     -7.85653639747206      2.00067573359963       o
  -11.48411326366946      2.82047672456807      1.41767065516468       o
    1.21818738512500      2.67383397665615     -2.92710263189001       o
    4.34063289709754     -0.35419892799129      0.38815541687311       n
   -4.87462603854997     -0.77058118411131     -0.23303535752906       n
    6.57452351220885     -1.66564996695260     -0.10521806135294       c
    4.51782306794756      2.23792140095275      1.01239809897989       c
    2.76024926298688      3.39030285295228      2.61155616222077       c
    1.24669579356572      2.29217921768017      3.43911447896472       h
    2.94555769730378      5.94455118046716      3.13284845433407       c
    1.55787888559413      6.80904608420449      4.37008049942630       h
    4.89669615005594      7.39827781024729      2.11518746807410       c
    5.01841152054897      9.40150656385245      2.52610463621781       h
    6.70757157032079      6.23365660208507      0.64256546669124       c
    8.31278431609144      7.25427689946914     -0.11815323673254       h
    6.55891815380348      3.65388374369330      0.11017670272563       c
    8.67569110210306      2.41766459180830     -1.21781888852909       c
    8.71543393240378     -0.36081485918252     -0.96961469933136       c
   10.91233693791612     -1.69328343219378     -1.52379389533527       c
   12.50730358859426     -0.61246023966824     -2.22242375693696       h
   11.04737298791986     -4.29059105937259     -1.17581783549957       c
   12.77571839878321     -5.30413055293675     -1.60041473111925       h
    8.95458633342499     -5.56532849902420     -0.25178710994568       c
    8.98561374680084     -7.58356167812447      0.10195639404758       h
    6.71394750629315     -4.28599713514355      0.27255142069383       c
    4.52206550311589     -5.66395330589950      1.28190328114751       c
    2.12756706397063     -4.24494661435887      1.18001491724071       c
   -0.13790654399960     -5.50019152894976      1.69562480287243       c
    0.00182736517050     -7.42148553688526      2.39372743088304       h
   -2.43365923379705     -4.33794570653658      1.38936822687245       c
   -4.14795453086239     -5.29200418034202      1.94835488615842       h
   -2.53457816819767     -1.91621820354257      0.29657172956894       c
   -4.98513533307499      1.85863068936901     -0.41995761796344       c
   -7.16117765180640     -2.14147544830867     -0.48174032415201       c
   -7.20578085772090     -4.60906282509555     -1.43026001066196       c
   -5.47575170087315     -5.49904446518710     -2.05569322023246       h
   -9.47036440468253     -5.90385403846933     -1.61519805865681       c
   -9.46283951522138     -7.81278545804349     -2.36236175652941       h
  -11.74167726640338     -4.77784371465423     -0.89320362314813       c
  -13.50272060854404     -5.81460794239154     -1.03348177344449       h
  -11.72128901115567     -2.30098723118555     -0.07678335223141       c
  -13.44196402364563     -1.30064747465960      0.40857012828667       h
   -9.45807740536651     -0.95525278072143      0.10193749678625       c
   -9.56958636501583      1.77628209367625      0.66741347561255       c
   -7.24200501796218      3.16804649328520      0.03837277885438       c
   -7.27811768436163      5.79290821720762     -0.14391398337604       c
   -9.05269902451828      6.73359120944450      0.26291192768998       h
   -5.13084077682500      7.13216090703594     -0.83151351354007       c
   -5.18907079788374      9.17373031415121     -0.98387646245625       h
   -2.91330574139382      5.82733335817039     -1.33857616787275       c
   -1.19629868732779      6.78895262623351     -1.91042430321914       h
   -2.81911045257400      3.20925764079117     -1.10699778919214       c
   -0.45189965878761      1.83799676972403     -1.58124723895339       c
   -0.28270869865809     -0.59324172489679     -0.20381074288398       c
    2.06421777481790     -1.70680631240071      0.46017665924965       c

Hel-DiDiKta, obtained using LCwPBE/6-31G(d,p).

   10.29294518279246      3.61637079022939     -2.28420457339939       o
    4.65616991813612     -7.82285391887951      2.06947688264573       o
  -11.41116038630941      2.77787851808057      1.52777743802339       o
    1.19297654878617      2.61284495544340     -3.00801881517404       o
    4.32189626248998     -0.35804263094558      0.37512953463913       n
   -4.84752925553052     -0.78171167103401     -0.26308767222034       n
    6.56610856173911     -1.65070979214600     -0.08189128196860       c
    4.46360493546894      2.23500177407744      0.97466971673683       c
    2.68006062426401      3.37809522213384      2.54534582770286       c
    1.17633184100772      2.26593281142052      3.37939913316553       h
    2.82703974342759      5.93600772862038      3.03520441532174       c
    1.41519700365673      6.79733545135899      4.24886968581075       h
    4.76385785154474      7.40148656522093      2.01798373525072       c
    4.85580247654029      9.41198509525930      2.40535113632642       h
    6.60022567734222      6.24410867732606      0.57896106451057       c
    8.19845021587346      7.27824240628640     -0.18347917942027       h
    6.48606354220234      3.66254246883418      0.07656603372613       c
    8.62348363822983      2.43528439827133     -1.23211466672437       c
    8.69660470121571     -0.34000330528105     -0.93939419901425       c
   10.90849512468796     -1.65078727091745     -1.45318994755840       c
   12.50075568754381     -0.56120519776598     -2.15020409331647       h
   11.06713385409145     -4.23863681880117     -1.07493858534774       c
   12.81053093360322     -5.24029182471560     -1.46940190805242       h
    8.97856695805131     -5.51941193344734     -0.16180780012833       c
    9.02414526265038     -7.53542468434147      0.21374692289070       h
    6.72643292685312     -4.25725251093623      0.32363449751800       c
    4.53370432636833     -5.64720466318374      1.32341678483474       c
    2.12823980647394     -4.24888858307207      1.17427392924901       c
   -0.13366221910513     -5.51245963100446      1.66671766221768       c
    0.00663671817869     -7.43365348345491      2.37077481727301       h
   -2.42684299163573     -4.35861175152581      1.34488974288272       c
   -4.14795831031465     -5.31427649254421      1.89256261181110       h
   -2.51933185775755     -1.93734156225596      0.25911924734128       c
   -4.94960092287220      1.84533457629803     -0.40192207175118       c
   -7.13061700078537     -2.13979548177653     -0.52172503939773       c
   -7.17672253897551     -4.58456441550882     -1.51460793660331       c
   -5.44469216215305     -5.45891235130301     -2.16667872574296       h
   -9.43829386248133     -5.87204805792673     -1.71270981683985       c
   -9.43634555483833     -7.76824272336524     -2.49460290158261       h
  -11.70271300326941     -4.75944912047672     -0.96339561062803       c
  -13.46616007705110     -5.79221279799071     -1.11703223495777       h
  -11.67705430183709     -2.30201335247570     -0.10289747766176       c
  -13.39673531838115     -1.31044948411088      0.41153321886304       h
   -9.41515038653188     -0.96817094856583      0.09358868673116       c
   -9.51534366609748      1.75149644571732      0.72725165361038       c
   -7.18909457596752      3.15169091360507      0.10048051793780       c
   -7.21702661793770      5.77356875996367     -0.02844982693059       c
   -8.98537186185583      6.71475630907802      0.41288059359579       h
   -5.07323436539011      7.11696939865367     -0.70410439820866       c
   -5.12400185795009      9.16240707516296     -0.81443227902492       h
   -2.87031258214453      5.81358749027978     -1.25686629961291       c
   -1.15211500061479      6.77930746405127     -1.82588929439063       h
   -2.79141273664429      3.19745819081743     -1.08115389459880       c
   -0.44395525012496      1.80868144822458     -1.61471995794519       c
   -0.27565435100403     -0.62201847444837     -0.23125712523801       c
    2.06265308157988     -1.72376660444336      0.44538199335529       c

3 (QA-2), obtained using PBE0/6-31G(d,p).

   -2.27421737078709      1.42813406876246     -0.29460452466461       c
   -0.00002645616586      0.12773036877401     -0.00000377945227       c
    2.27417012763377      1.42812462013180      0.29463476028273       c
    2.28838275787920      4.09275185106853      0.14607205061979       c
   -0.00003779452266      5.36536523854677      0.00000566917840       c
   -2.28845834692451      4.09275940997306     -0.14605126363233       c
   -0.00005102260559     -1.91300944856893     -0.00004724315332       h
   -0.00004346370106      7.41719207911135     -0.00002834589199       h
    4.56033812648522      0.12758297013564      0.63414484704310       n
   -4.56036458265108      0.12756785232658     -0.63414673676923       n
    6.80062924400861      1.29807177794048     -0.11175273432046       c
    8.97838176489029     -0.15033905222785     -0.59313967968561       c
    6.91622190183110      3.93953474594030     -0.40800510017294       c
   11.20288988975182      1.04283969725454     -1.35530591332718       c
    9.18083379468473      5.07929660682441     -1.12433980591364       c
   11.32738126793406      3.64964130852497     -1.60913014804412       c
   12.81701458396516     -0.16533969827070     -1.73518810919052       h
    9.17598097797548      7.12459255387373     -1.28748175269179       h
   13.07359214965770      4.55721062973530     -2.18284155335754       h
    4.67020113467279     -2.33903119769280      1.63772170443468       c
    2.82515568647310     -3.23610686968721      3.31557363302732       c
    6.73772781994938     -3.90242241441655      1.06014202972724       c
    2.95639338694974     -5.68579287081726      4.22939038883296       c
    1.31672337487206     -2.00269963028795      3.94180052757362       h
    6.82315477951261     -6.37675611349783      1.98669364994240       c
    4.92871944910382     -7.29597559631740      3.52996117307706       c
    1.51061872473679     -6.33514812350396      5.53225451224643       h
    8.45785670158694     -7.50318028733604      1.47053007455375       h
    5.00291576625931     -9.21593734732921      4.24515826368576       h
   -6.80068782551873      1.29803020396555      0.11170171171487       c
   -6.91630693950708      3.93949506169150      0.40795785701962       c
   -8.97841389023455     -0.15042220017770      0.59307542899710       c
   -9.18092828099137      5.07921345887456      1.12431901892617       c
  -11.20293902263128      1.04272631368657      1.35524922154320       c
  -11.32745685697938      3.64952414550473      1.60909802269986       c
   -9.17611136907864      7.12450940592388      1.28746474515659       h
  -12.81704292985715     -0.16547575855226      1.73514464548946       h
  -13.07367718733368      4.55706701054920      2.18282265609621       h
   -4.67014444288881     -2.33905576413253     -1.63768013045975       c
   -6.73765601035633     -3.90248288565281     -1.06013447082271       c
   -2.82499883920407     -3.23610120050881     -3.31543568301962       c
   -6.82301305005264     -6.37680902582955     -1.98670876775147       c
   -2.95616284036153     -5.68579287081726     -4.22924865937299       c
   -1.31656463787690     -2.00265994603916     -3.94158887824674       h
   -4.92850402032467     -7.29599449357872     -3.52991015047147       c
   -8.45770930294857     -7.50326532501202     -1.47059243551614       h
   -1.51032770691233     -6.33512355706423     -5.53205798072861       h
   -5.00263041761324     -9.21596569322120     -4.24509023354497       h
    8.94587847540465     -2.91563577371566     -0.31573733200867       c
   -4.66880462706059      5.52254698910180     -0.01400476037082       c
   -8.94583690142973     -2.91573781892684      0.31574300118706       c
    4.66869880239715      5.52255076855407      0.01390082543351       c
   10.68364795049270     -4.26515534562395     -1.02544476820133       o
    4.75353805713305      7.82942827609582      0.09061047834573       o
   -4.75363632289196      7.82949252678433     -0.09041583655405       o
  -10.68376700323907     -4.26527817782259      1.02518209626886       o

3 (QA-2), obtained using B3LYP/6-31G(d,p).

   -2.27922703476537      1.43537171985142     -0.29639031586018       c
    0.00000188972613      0.13294223344851     -0.00000188972613       c
    2.27923081421763      1.43537171985142      0.29638275695565       c
    2.29463397192678      4.10752572997543      0.15027480153933       c
    0.00000188972613      5.38256174635603     -0.00000566917840       c
   -2.29462830274839      4.10752572997543     -0.15028425017000       c
    0.00000000000000     -1.90261028565966     -0.00000000000000       h
    0.00000377945227      7.43155210799514     -0.00000755890453       h
    4.57813934665700      0.12868279074498      0.63984615078602       n
   -4.57813745693087      0.12868468047111     -0.63985181996441       n
    6.82971023946759      1.30651696402834     -0.11042992602744       c
    9.01185637360822     -0.14730604178457     -0.59620859492542       c
    6.94083936416420      3.95596780439187     -0.40289150125735       c
   11.24090173091481      1.05244517518800     -1.35920252861319       c
    9.21107697171543      5.09942407986578     -1.12078901050994       c
   11.36149460408491      3.66579657723501     -1.60880700487540       c
   12.85782888898322     -0.14761028769196     -1.74206293286196       h
    9.21145113748974      7.14268101241771     -1.28428811552721       h
   13.10655842204589      4.57482476701992     -2.18188157248203       h
    4.69073489883273     -2.35242746624883      1.64516533567211       c
    2.84077805241367     -3.25689763660122      3.32327615674496       c
    6.76484727968242     -3.91682968645367      1.05955432489992       c
    2.96927942944989     -5.71551259370915      4.23025777312795       c
    1.33209818668922     -2.02843392076558      3.94946714649474       h
    6.84679714316114     -6.40122806691870      1.98026480163833       c
    4.94715183780398     -7.32597688840309      3.52388948301210       c
    1.52230479114255     -6.37053135561611      5.52782310446482       h
    8.47708088553678     -7.53037533611440      1.46392737144545       h
    5.02044108641569     -9.24836315804339      4.23105334782990       h
   -6.82970646001533      1.30652263320674      0.11043181575357       c
   -6.94083369498580      3.95597347357027      0.40289150125735       c
   -9.01185259415596     -0.14730037260617      0.59621615382995       c
   -9.21106752308476      5.09943163877031      1.12079467968834       c
  -11.24089417201028      1.05245273409253      1.35921575669612       c
  -11.36148515545425      3.66580602586568      1.60882023295833       c
   -9.21143979913294      7.14268857132224      1.28429189497948       h
  -12.85782133007869     -0.14759894933517      1.74208183012329       h
  -13.10654519396296      4.57483610537672      2.18189858001723       h
   -4.69073867828500     -2.35242557652269     -1.64516911512438       c
   -6.76485105913469     -3.91682590700141     -1.05955243517378       c
   -2.84078939077046     -3.25689763660122     -3.32328749510176       c
   -6.84680659179181     -6.40122428746644     -1.98026102218606       c
   -2.96929832671122     -5.71551259370915     -4.23026911148475       c
   -1.33211330449828     -2.02843392076558     -3.94948604375607       h
   -4.94716884533918     -7.32597499867696     -3.52389137273823       c
   -8.47709033416745     -7.53036966693600     -1.46391792281479       h
   -1.52232935758228     -6.37053324534224     -5.52784011200001       h
   -5.02046187340315     -9.24836126831726     -4.23105334782990       h
    8.97673392370241     -2.92037898630921     -0.31907458835934       c
   -4.68333662102248      5.53842635779644     -0.02041660113970       c
   -8.97673203397628     -2.92037331713081      0.31908403699001       c
    4.68334229020088      5.53842446807031      0.02040526278290       c
   10.72144436287654     -4.27428272284579     -1.03541685300457       o
    4.76775824628302      7.85506996999294      0.10098696454141       o
   -4.76774879765235      7.85507185971908     -0.10098885426754       o
  -10.72144436287654     -4.27427327421513      1.03542630163523       o

3 (QA-2), obtained using M062X/6-31G(d,p).

   -2.27607686130185      1.41957360938049     -0.29462342192593       c
   -0.00002267671359      0.11515613108579      0.00002834589199       c
    2.27602394897013      1.41958494773729      0.29472168768484       c
    2.28547635908682      4.08290259846393      0.15083038102240       c
   -0.00004913287946      5.36074863760413      0.00008125822371       c
   -2.28556139676280      4.08288559092873     -0.15069243101470       c
   -0.00001700753520     -1.92509802664100     -0.00002456643973       h
   -0.00005669178399      7.41301200490540      0.00009070685438       h
    4.57470193482129      0.12021681766965      0.62927502279865       n
   -4.57472839098715      0.12017713342086     -0.62922966937146       n
    6.81784842853147      1.29941915267322     -0.12794390782702       c
    8.99765886117186     -0.14004760370815     -0.62065598190656       c
    6.93298188290366      3.94000339802125     -0.42149585503561       c
   11.21815320772714      1.05342405332484     -1.39140346191757       c
    9.18833789715841      5.08797800867889     -1.15122304988007       c
   11.33721540272960      3.66244798252754     -1.64787331322054       c
   12.83498587948890     -0.14871010830130     -1.77644083067141       h
    9.18111725360466      7.13267491254408     -1.31560843645366       h
   13.07721853410671      4.57261378744445     -2.23008281695354       h
    4.70025155963794     -2.34980830582865      1.65025247842184       c
    2.86860993889881     -3.24348247078386      3.34858147939043       c
    6.76920120869259     -3.90778545718168      1.07616501760798       c
    3.02348622357171     -5.68309623162563      4.28629949132481       c
    1.35359571117692     -2.01531733167722      3.96680349403784       h
    6.88423828703201     -6.37140251936337      2.02889690366814       c
    5.00573334792344     -7.28705230951791      3.59566884044363       c
    1.58922188323417     -6.32990791293746      5.60106322019707       h
    8.52155181062198     -7.49404346148354      1.51565862433320       h
    5.09836772295749     -9.19622183458482      4.33270927542235       h
   -6.81792023812452      1.29934734308017      0.12790422357823       c
   -6.93309148701937      3.93992780897594      0.42149018585721       c
   -8.99773822966944     -0.14014964891933      0.62049724491140       c
   -9.18849096497518      5.08786651483705      1.15113045329956       c
  -11.21827981937804      1.05328988276940      1.39115968724642       c
  -11.33737791917703      3.66231003251984      1.64766355361979       c
   -9.18129866731342      7.13256152897611      1.31554985494354       h
  -12.83511816031820     -0.14886506584420      1.77610445941976       h
  -13.07741695535066      4.57244938127089      2.22980880666428       h
   -4.70017975004489     -2.34985743870810     -1.65018822773332       c
   -6.76913884773021     -3.90786104622700     -1.07621981966584       c
   -2.86837561285833     -3.24352593448492     -3.34834148417155       c
   -6.88406254250165     -6.37149133649161     -2.02892902901240       c
   -3.02313851396326     -5.68315670286189     -4.28603492966621       c
   -1.35331603170926     -2.01534945702148     -3.96643310771579       h
   -5.00541965338538     -7.28712978828936     -3.59554411851886       c
   -8.52139307362682     -7.49415684505151     -1.51579468461476       h
   -1.58875134142708     -6.32997027389985     -5.60066637770916       h
   -5.09796521129119     -9.19631443116532     -4.33256187678398       h
    8.96882730956242     -2.91616678675901     -0.33462514470686       c
   -4.67478749999731      5.52054765885321     -0.02148240667864       c
   -8.96887644244187     -2.91626316279178      0.33441538510611       c
    4.67468356506000      5.52059112255426      0.02161468750795       c
   10.69383735380122     -4.26038189741228     -1.05642871787612       o
    4.75496857981565      7.81856235083173      0.11399772896633       o
   -4.75510275037108      7.81851699740454     -0.11389946320742       o
  -10.69388081750227     -4.26051039878932      1.05617549457432       o

3 (QA-2), obtained using CAM-B3LYP/6-31G(d,p).


   -2.27165112269863      1.42557915903080     -0.29802681869126       c
   -0.00000755890453      0.12809130646539      0.00000755890453       c
    2.27163411516343      1.42558293848307      0.29805516458326       c
    2.28280806578719      4.08408745674925      0.16019397401085       c
   -0.00001511780906      5.35701264903942      0.00002456643973       c
   -2.28283452195305      4.08408367729698     -0.16015240003593       c
   -0.00000566917840     -1.90679413931787     -0.00001133835680       h
   -0.00001889726133      7.40589718601509      0.00002834589199       h
    4.56652886929656      0.12471247613979      0.63672432321449       n
   -4.56653642820109      0.12470113778299     -0.63671298485769       n
    6.80989646096428      1.30670782636776     -0.10799217931602       c
    8.98445534468138     -0.12982607505538     -0.60668901605840       c
    6.92321199879664      3.94462188869002     -0.38328559262866       c
   11.20360231650392      1.06816013770908     -1.36179145341525       c
    9.17902721650169      5.09365474598208     -1.09665720779299       c
   11.32427455817160      3.67362004342516     -1.59591529319685       c
   12.81915186422145     -0.13011898260597     -1.75333892869689       h
    9.17319174220334      7.13734442581844     -1.24827938406507       h
   13.06610316499308      4.58722514990392     -2.16638959764463       h
    4.68780015414836     -2.35410176360256      1.63221315275732       c
    2.85311607433528     -3.26864606396937      3.30663522841877       c
    6.75268311256504     -3.90439150904702      1.04156791156711       c
    2.99606818710968     -5.71918055213308      4.20546834571676       c
    1.33813397195765     -2.05167566247394      3.93758076911889       h
    6.85503445937439     -6.37925244171937      1.95447759882897       c
    4.97277085498751     -7.31353493154417      3.49744654523463       c
    1.55441879704481     -6.38408069198890      5.50232314002766       h
    8.48882742317880     -7.49774543497786      1.42860461056955       h
    5.05844725840028     -9.23482516002740      4.20247690924840       h
   -6.80991913767788      1.30668703938030      0.10797895123309       c
   -6.92324790359316      3.94459732225030      0.38328181317640       c
   -8.98447991112111     -0.12985820039964      0.60663799345282       c
   -9.17907445965501      5.09361884118555      1.09663075162713       c
  -11.20364200075271      1.06811667400802      1.36171775409607       c
  -11.32432369105105      3.67357657972410      1.59585293223446       c
   -9.17324843398732      7.13730852102192      1.24826426625601       h
  -12.81919343819637     -0.13016811548543      1.75323688348571       h
  -13.06616363622933      4.58717223757220      2.16630833942092       h
   -4.68777747743476     -2.35411688141163     -1.63219425549599       c
   -6.75266232557758     -3.90441607548675     -1.04158680882844       c
   -2.85304237501609     -3.26865929205230     -3.30655963937345       c
   -6.85497965731654     -6.37928078761137     -1.95448704745963       c
   -2.99595858299397     -5.71919944939441     -4.20538330804078       c
   -1.33804515482941     -2.05168511110461     -3.93745982664639       h
   -4.97267258922860     -7.31355949798390     -3.49740686098584       c
   -8.48877829029935     -7.49778133977439     -1.42864807427061       h
   -1.55426950868032     -6.38410147897636     -5.50219463865062       h
   -5.05832064674938     -9.23485539564553     -4.20242777636895       h
    8.95194449629122     -2.89961089610879     -0.34418148976086       c
   -4.66641034405023      5.51665293329333     -0.04798770541850       c
   -8.95195961410028     -2.89964302145305      0.34411534934621       c
    4.66637632897983      5.51666616137626      0.04802549994116       c
   10.68355157445992     -4.24041505109221     -1.07188856736926       o
    4.74571081149064      7.81918973990784      0.14554292730259       o
   -4.74575238546556      7.81917651182491     -0.14550702250606       o
  -10.68356480254285     -4.24045662506714      1.07180730914555       o

3 (QA-2), obtained using LCwPBE/6-31G(d,p).

   -2.26461567230590      1.42816997355899     -0.30363174640140       c
   -0.00000566917840      0.13005851136972      0.00000755890453       c
    2.26460055449683      1.42817186328512      0.30366198201953       c
    2.27594647019868      4.07805923038534      0.16944418343132       c
   -0.00001322808293      5.35152110489725      0.00002267671359       c
   -2.27597103663841      4.07805545093308     -0.16940449918253       c
   -0.00000377945227     -1.91031091965117     -0.00000755890453       h
   -0.00001511780906      7.40303803037603      0.00002456643973       h
    4.55117673419299      0.13005851136972      0.64500699285493       n
   -4.55118240337139      0.13004906273906     -0.64499376477200       n
    6.79103888388422      1.30124084866533     -0.10229087557310       c
    8.95036468524412     -0.13833362210563     -0.61372824590340       c
    6.91600458332581      3.93103853724684     -0.36922791992613       c
   11.16826443781896      1.04624309401987     -1.37124764298421       c
    9.16723910488475      5.07192100572776     -1.08706117849020       c
   11.30223846173602      3.64788764267366     -1.59801288920435       c
   12.77775363382832     -0.15985193358080     -1.77434890384231       h
    9.16953134268394      7.11810890351180     -1.23251150921228       h
   13.04677882555819      4.55559302416555     -2.17280143841351       h
    4.66419936447475     -2.33966614567345      1.64489888428738       c
    2.83821369405134     -3.22913566998299      3.33439719503699       c
    6.70658513327943     -3.90022277319788      1.04851832428386       c
    2.97070050350182     -5.67219062211275      4.24003521613950       c
    1.33714942464242     -1.99296565097745      3.97169221554361       h
    6.80387201405265     -6.36579192247483      1.97024547368177       c
    4.92896322377496     -7.28034189202003      3.52681666879194       c
    1.53332567394954     -6.32328631256783      5.55028816873256       h
    8.42729038138751     -7.49908336107995      1.43618241236242       h
    5.00755126446327     -9.19977262998851      4.24053788329085       h
   -6.79105778114555      1.30122006167786      0.10228142694244       c
   -6.91603481894394      3.93101775025938      0.36922603019999       c
   -8.95038547223159     -0.13836196799762      0.61368478220235       c
   -9.16728067885967      5.07188888038350      1.08703472232434       c
  -11.16830034261548      1.04620340977108      1.37117961284342       c
  -11.30228381516321      3.64784795842486      1.59795241796810       c
   -9.16958236528952      7.11807866789368      1.23249261195095       h
  -12.77778953862485     -0.15989539728185      1.77425441753567       h
  -13.04683551734217      4.55554578101222      2.17272206991593       h
   -4.66417857748729     -2.33967748403025     -1.64487998702605       c
   -6.70656623601810     -3.90024356018534     -1.04853344209293       c
   -2.83814755363669     -3.22914700833979     -3.33432916489621       c
   -6.80382288117319     -6.36581459918843     -1.97025681203857       c
   -2.97060412746904     -5.67220385019568     -4.23996340654645       c
   -1.33706816641871     -1.99297320988198     -3.97158450115404       h
   -4.92887818609898     -7.28035889955523     -3.52678643317381       c
   -8.42724691768646     -7.49911359669807     -1.43622209661122       h
   -1.53319528284637     -6.32329765092463     -5.55017856461686       h
   -5.00744166034757     -9.19979152724983     -4.24050386822046       h
    8.89944034541512     -2.91163144404008     -0.36408219566628       c
   -4.66359654183836      5.50890694587463     -0.07775656118985       c
   -8.89945168377192     -2.91165978993207      0.36402928333456       c
    4.66356819594637      5.50891828423143      0.07779246598637       c
   10.60366340219218     -4.26069559195034     -1.11934148029215       o
    4.74891200755975      7.80369965479658      0.19912233234829       o
   -4.74894980208241      7.80368831643978     -0.19909398645630       o
  -10.60367852000124     -4.26073149674687      1.11926589124684       o