120 Model 1,6-Pyr-CTF, E(M06L/de2TZVPP)=-3198.328319100079 , E(M06L/def2-QZVPP)=-3198.520378182078 C 13.88741630661768 9.17698776145009 17.80433951891067 C 13.40561471998146 9.42510955633960 19.12686225544369 C 14.31221236088663 9.66772351425407 20.19488463661299 C 15.68268844445990 9.63436505804535 19.93425832713275 C 16.14856173213321 9.39651116701891 18.66265289488336 C 15.28746632788542 9.19457564510776 17.57973321165362 C 12.91672487744784 8.87666274171965 16.79904061245353 C 11.58689686294333 8.87765010663807 17.06403647502043 C 11.08031678833381 9.17100182101457 18.35911348184199 C 12.01323964216283 9.43343423342578 19.39552229186825 C 11.53133382996807 9.70281488352778 20.70630177148525 C 12.47288801700853 9.95287060262755 21.74531023938863 C 13.80456445045887 9.93190274344348 21.49831247461370 C 9.71578758947301 9.18862563168605 18.63855048582636 C 9.24698316373625 9.46022515294395 19.92112088841965 C 10.15892722568075 9.71419665643728 20.94297278792597 C 7.80102311542707 9.47527346639984 20.19583139071560 N 6.96974262025036 9.21951978323634 19.18481266085224 C 5.67137533238529 9.24480043333882 19.48890727761610 N 5.17772072168455 9.50180470944777 20.69909335752772 C 6.09331950515522 9.74592540098023 21.64409215640403 N 7.40727161913334 9.74478165104690 21.44797020142404 C 15.92642690503989 9.05170537832316 16.25748869931301 N 15.23975314550088 9.39100272709799 15.16283309800851 C 15.88955586758873 9.30617395092451 14.00050714892483 N 17.15893667956159 8.88917559182700 13.89295883622530 C 17.76099541672075 8.55066052458778 15.03279548309106 N 17.19298319648038 8.62650990944175 16.24116382493977 H 16.37837072437260 9.80834072468967 20.74466894310360 H 17.21072183222266 9.37854092013839 18.46789426606243 H 13.25811966514035 8.65005217919121 15.80375725600440 H 10.88153662356545 8.64406015356670 16.27648094425487 H 12.09897199044524 10.15610257771635 22.74037615107438 H 14.51460853400214 10.11671671982236 22.29402141200715 H 9.00133622259186 8.98701123864329 17.85234569567287 H 9.78475232044264 9.92195664777623 21.93588596139967 C 4.71154603259506 8.96873380696819 18.38594850833421 C 5.58786261250971 10.03819611055393 23.01234980723386 C 15.79272735868968 9.17645873879100 11.56633718667272 C 19.97308451044129 8.49339478475015 16.07138948304420 H 3.69173959411718 8.94830900782740 18.75328457538630 H 4.95028281893177 8.02168828351056 17.90676748100674 H 4.80028186943356 9.73283336366480 17.61540461285088 H 6.40554535077189 10.22095940348965 23.70042510356031 H 4.98590744880120 9.20677871570260 23.37418691077339 H 4.92924594618345 10.90438245694617 22.99068462556851 C 15.19568747204523 9.64654410326774 12.74221551374031 C 13.97828736842246 10.37489190598704 12.65006742893678 C 13.38271493757207 10.54791084163601 11.36054523947673 C 14.00549343245670 10.02199928010804 10.19558346307403 C 15.22074517828413 9.35041165534077 10.32928398840829 C 13.31570409487938 10.98704420062231 13.75931793095922 C 12.14721225174361 11.66075026436946 13.61650420403866 C 11.51388517469436 11.80727390238908 12.35387474756062 C 12.15740477595517 11.24907489740435 11.21958706650635 C 11.55513911631305 11.40528345664709 9.94012592408158 C 12.20886201073852 10.85456086985155 8.80125801734573 C 13.38491091507296 10.19466185747878 8.92650286008591 C 10.30814797208191 12.48826503413254 12.19958487375972 C 9.71860689633504 12.63315307707567 10.94696494041577 C 10.34814483632733 12.09060746629220 9.82904784445621 C 8.44421923521158 13.35538440720636 10.80322801472440 N 7.88620521512236 13.86133864199603 11.91116448219550 C 6.73809359198320 14.50443779830214 11.72813437027252 N 6.13100077105036 14.66613360788630 10.54655199486600 C 6.76581392677135 14.12552815709927 9.50771810224832 N 7.92081587761507 13.46272507374265 9.58093359993338 C 6.06508896717829 15.09191517070398 12.91758474523976 C 6.15338638369816 14.27438454062843 8.15976239088778 C 21.32348936724314 8.22784285140360 16.10145496558536 C 21.93747878779586 7.54426748587840 15.05082489303702 C 21.13870974353434 7.10292635571276 13.96078378238648 C 19.74010638776205 7.38344307317769 13.92667436755412 C 19.17058344124802 8.11745194084432 14.99225898524315 C 23.33486806422352 7.27057337079002 15.04631639215176 C 23.91738352076290 6.59228168089880 14.02865868364912 C 23.14818900862213 6.11867746870888 12.92673429558588 C 21.75006901242644 6.37705975636874 12.90787296600159 C 20.97220573328975 5.89518502944022 11.82305218423488 C 19.57109210215446 6.14002923937919 11.84260483406707 C 18.98459901732948 6.84591935610517 12.84008645668011 C 23.72732477394451 5.41119287916325 11.87601502823340 C 22.96106127337406 4.94452682305791 10.81059567471881 C 21.58990819144818 5.18763861433149 10.79481898778563 C 23.59406091278872 4.19682020051587 9.71207228135250 N 24.91655119280207 3.99122266463429 9.77849002165099 C 25.43908709778886 3.31148241368115 8.76369052726539 N 24.74621768213054 2.83881615171688 7.72083167626994 C 23.43956290152883 3.09604357789766 7.74904295215566 N 22.81568788083956 3.76824803370204 8.71736605013192 C 26.90374879850811 3.05105456050308 8.77282872265361 C 22.60480901237555 2.60351729182534 6.62002396091042 H 16.73351372523290 8.65485992721462 11.65612275855850 H 15.70753923485950 8.95819869111914 9.44596664881140 H 13.76090752226672 10.89958942674260 14.73446295276461 H 11.67826307791307 12.10916633564131 14.48344570668092 H 11.74523587406375 10.97893524843307 7.83127758747537 H 13.88020058354239 9.78192548509026 8.05715671066810 H 9.81650202989396 12.91704467963047 13.06189252617779 H 9.88371664453654 12.20996681445124 8.85990172886780 H 6.64878156546459 14.93029234221170 13.81681153685485 H 5.90741139546681 16.15843493931841 12.76988960239762 H 5.07719648587193 14.65222986733165 13.04261889467334 H 5.16891107639679 14.72358817454127 8.22684670788234 H 6.78654134365035 14.90019373905577 7.53233389626640 H 6.08878205451752 13.30850227508522 7.66410707286975 H 21.92384637490636 8.55689765598428 16.93951043446138 H 19.50623217818877 9.02765424120718 16.88648402347778 H 23.92576092960320 7.62010615063924 15.88311958110232 H 24.98098681925769 6.39229841273654 14.03681154960682 H 18.96928404232078 5.73921131409807 11.03695867701583 H 17.91891855087485 7.00384458102506 12.82460786837603 H 24.79048152655906 5.21427881868561 11.87931405402120 H 21.00302920066466 4.81505867590719 9.96656833162472 H 27.36475971910578 3.44149925459316 9.67310002165888 H 27.09533606944182 1.98277747991110 8.69540723366056 H 27.36859935817321 3.50818718785325 7.90103309861771 H 23.20161722374268 2.04213278264293 5.91011071459415 H 21.79654731063181 1.97877623948791 6.99474476704040 H 22.13274885801259 3.44234159337483 6.11150846873878 135 4-NP ... 1,6-Pyr-CTF, E(M06L/def2-TZVPP)= -3710.469382120275 , E(M06L/def2-QZVPP)= -3710.691496691208 C -2.71089346736951 3.43099299510618 1.21732855021636 C -3.64172561665286 4.51609347467000 1.17031302947124 C -3.22045496281339 5.81857624232536 0.78619182542580 C 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-0.51014981836829 C 8.09290385187581 1.80231453101263 0.00552845785610 C 6.84044228837958 1.40817274485996 0.55330873691523 C 6.70038194839644 0.11121206273203 1.11042269617863 C 5.45001256602853 -0.24701082030188 1.68338492488802 C 4.37085621316721 0.56470022567103 1.57843407789108 C 9.12431548391249 0.86733404190173 -0.07620681161980 C 8.93209531301933 -0.44207798508422 0.35550804866452 C 7.74893652956992 -0.79474737343714 0.99726449632429 C 9.91292993223239 -1.47788270066722 0.02137965806405 N 11.20036799772327 -1.14083424072776 -0.08622513006557 C 12.02372263630775 -2.13635928414506 -0.40663313411646 N 11.64772004448825 -3.40459393638113 -0.61501357374039 C 10.34271212463596 -3.63724529569753 -0.51816079188077 N 9.43198678363085 -2.70679656824324 -0.21025162805354 C 13.47276679427885 -1.83360815154920 -0.53420208318945 C 9.84481216196078 -5.01050752976205 -0.79362335783692 H 1.85029908813802 -1.31386575853788 1.75853488106250 H 1.50283164073180 -3.74450249934778 1.89598830973841 H 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-5.98879237381214 -0.36781671600872 H 11.30948652665750 -5.84114170446812 -1.84120212534645 O -1.67173202449202 1.28593369652990 -2.13629753531855 N -0.96945237252973 2.27423965002123 -2.31239083120476 O -1.39839955956348 3.40004699633723 -2.51994361084506 C 0.47845482040445 2.09476697990032 -2.26763439710744 C 1.29968491021173 3.20844526850500 -2.36054293748117 C 2.66750159571565 3.04364283811767 -2.30010644093546 C 3.21093375575335 1.76557414468064 -2.16600909773247 O 4.54018682491632 1.54402751440363 -2.12988573656262 C 2.37383544472839 0.65238163860519 -2.07151342341103 C 1.00577186877425 0.81878940641512 -2.11488509840525 H 0.85000036694312 4.18385365571381 -2.46895622775543 H 3.32460581748944 3.90215938474646 -2.35907766369380 H 5.00740929887336 2.38231012880193 -2.11453707990522 H 2.81519630277871 -0.32724283385827 -1.95772718365790 H 0.33453625965478 -0.02424146687807 -2.03561117585649 135 4-NP ... 1,6-Pyr-CTF, E(M06L/def2-TZVPP)= -3710.463548353448 , E(M06L/def2-QZVPP)= -3710.685806989430 C -2.77521715706082 3.14053753983113 1.07990874362184 C -3.71006435127207 4.22136589167047 1.09930608991448 C -3.29931916957092 5.54090781817051 0.76524061332919 C -1.96120578661859 5.76669909506906 0.44031966129323 C -1.06109116811724 4.72761798008291 0.41636439188111 C -1.43594550385953 3.41082793465673 0.70016198636157 C -3.24966766543009 1.85687467244787 1.49224477294070 C -4.54506891995359 1.64730459754748 1.83387136767179 C -5.50588992742090 2.69431928175483 1.80986813118676 C -5.06538935535683 3.99417576794194 1.44955083418238 C -6.00270195286129 5.06401183682769 1.44396976113563 C -5.55209437324363 6.36893039604252 1.09344586088107 C -4.25588497930741 6.59519800377687 0.77235797466593 C -6.84282522967867 2.48647010763293 2.14196928561649 C -7.75973403116207 3.53412532940046 2.12647422318824 C -7.33090335850902 4.81313486566103 1.77883089768014 C -9.16860241615430 3.29382198302248 2.47726392405178 N -9.52600313091306 2.04824682317996 2.80768458390384 C -10.80981809219390 1.88541528836561 3.11787602589860 N -11.72602176452239 2.85711463455432 3.11367877158782 C -11.26923572001539 4.06256256189444 2.76778511744744 N -10.00759167738401 4.33369679172097 2.44036205501723 C -0.38836662957389 2.38606886779993 0.52850678510108 N -0.74621585339199 1.12930090867823 0.25021528987815 C 0.24280870860500 0.26153306821199 0.02787072760871 N 1.53966358911271 0.59484515524436 0.07085577368979 C 1.80551797387854 1.86459819993454 0.37717484627103 N 0.87976195067960 2.79836259022499 0.61406175699859 H -1.64009421643539 6.76994296447900 0.19262810010390 H -0.02979270011295 4.90827553569510 0.15181728883336 H -2.55456704308817 1.03548071370602 1.52227754372037 H -4.86707891864981 0.65979897386439 2.13977624182052 H -6.27046979210101 7.17840005564264 1.09268864502102 H -3.91935390238190 7.59022065149843 0.51130248961559 H -7.18289670059719 1.49814315175505 2.41901545082561 H -8.04999553895122 5.62055309863311 1.77165214758489 C -11.25898217834981 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-3.63274822486294 -1.04036709585573 C -2.94683497967752 -5.04132593136410 -1.14748149378414 C -1.81728176556500 -5.88503105941554 -0.94804462793840 C -0.60118822846644 -5.36211672067941 -0.66156266589919 C -5.13989711391568 -3.34957779289856 -1.54902720864885 C -5.30277561044327 -4.72887010872953 -1.64362526071475 C -4.20427982005746 -5.56157120610959 -1.44363829128233 C -6.62211393139397 -5.30188570485716 -1.95529438568575 N -7.64248574983212 -4.45749362996944 -2.13391112311334 C -8.81302992473669 -5.02606343800492 -2.41520792928574 N -9.01693494582481 -6.34104800490956 -2.52019349709346 C -7.93526240251143 -7.09858641281040 -2.32223058873923 N -6.72149408967912 -6.63304745881208 -2.03687728560378 C -9.97718484121242 -4.12995859726049 -2.64962269180832 C -8.10009568632613 -8.57173773431687 -2.44985049696986 C 4.75957295251836 4.04254307690269 -0.27639962050878 C 5.84965052077139 3.19723068815307 -0.06390586053341 C 5.61704005429580 1.89450029195264 0.45462847727726 C 4.28898460298094 1.44569273583568 0.70868594180457 C 3.21329479448022 2.29960467091293 0.38205725847832 C 7.18060040022202 3.59144840523226 -0.37959725311724 C 8.22372911411870 2.74099599598378 -0.21954258797069 C 8.02711297845977 1.42575244537558 0.29055735485317 C 6.71616710798613 1.02425928554358 0.66444193913948 C 6.51052039047572 -0.27280275036062 1.20481278484391 C 5.18599523997956 -0.64746670370892 1.56530229362372 C 4.12807313299522 0.16300688601449 1.31687698435407 C 9.06477381480059 0.49813642072000 0.36081426713660 C 8.85016092231623 -0.78258089384424 0.86070087917961 C 7.59075217484757 -1.14388804860515 1.32712777339244 C 9.92491317913610 -1.78045452866384 0.81581256687244 N 10.79797613431240 -1.68874401339650 -0.19974380481074 C 11.76792443605864 -2.60575388780860 -0.20110352506371 N 11.90034440860867 -3.57008310610493 0.70868466056162 C 10.95532356732113 -3.60054554252628 1.65223834878738 N 9.95164812531165 -2.72885636641912 1.75261724397909 C 12.75641309860051 -2.57013354844660 -1.31190416958842 C 11.02484611907011 -4.69687056085288 2.65346555216912 H 1.97158518598243 -1.64547817716750 0.12342217282820 H 1.68855328905060 -4.07385343174760 -0.12031266982465 H -2.38579506550500 0.21974735173572 -0.81026027763430 H -4.54257512316187 -0.73350638063272 -1.36341375669623 H -1.95256018912573 -6.95537481558483 -1.03386710091769 H 0.25515087540412 -6.00770460156376 -0.51509692068205 H -5.99587802613272 -2.70939564551212 -1.71225050132449 H -4.33983356187271 -6.63144538445836 -1.52203246727792 H -9.85993585347945 -3.19240374429846 -2.11583370615843 H -10.04604158354160 -3.89457416882603 -3.71196466200706 H -10.90429278762496 -4.61908884199824 -2.36806018640734 H -7.31991311168480 -9.09934468443983 -1.91123846708641 H -9.08144357402513 -8.88134338347589 -2.10349538115355 H -8.02917535530137 -8.85584166458374 -3.50000368143874 H 4.93176517132658 5.03657382361003 -0.66682973095581 H 2.63316553657802 4.23699069553410 -0.27929595145851 H 7.33701284608932 4.58537446779442 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