73
Coordinates of 1
  Co  -2.62365508286207      1.57616336516272      1.33071755980590
  C   -0.03755940207775      1.51367778226293      0.41111365254988
  C   1.23119519818786      1.10436494957458     -0.05202412004477
  C   2.08669722014016      2.03870416393981     -0.65061226104982
  C   1.68187882479863      3.38152403465401     -0.80173079521359
  C   0.41809344379656      3.79470302075190     -0.35879729466424
  C   -0.44996165668346      2.86327635006233      0.24815963018835
  H   1.54964640615301      0.06060552453919      0.04077758038080
  H   3.07105022647534      1.71697707796758     -1.01101319043185
  H   2.35201835482190      4.10835768819937     -1.27595562715363
  H   0.11683098524645      4.83880347425336     -0.49378934754087
  O   -3.55019064314392      0.03380112556972      1.92368143553234
  O   -4.20454378612237      2.49752747703346      1.86301774788688
  C   -2.28229792996170      4.32886360298129      0.68157005112251
  N   -1.74711677261155      3.12637761281093      0.73905985180676
  C   -3.58614976426496      4.70409225241298      1.12207892557300
  C   -3.95536726483152      6.07299259043834      0.95825526735051
  C   -4.50669699399404      3.75906476604127      1.72077543474529
  C   -5.19876100431580      6.51929533771634      1.37293620722277
  H   -3.23249218942735      6.75861556770204      0.49671286511513
  C   -5.79646413043718      4.24565579652300      2.17246924097874
  C   -6.09358875324137      5.59888681307640      1.97708462934326
  H   -5.49322116566265      7.56766171860076      1.24672535124552
  H   -7.06713640671343      5.97786865032215      2.30542861806892
  C   -0.74635912800563     -0.55326929102355      1.38107922909594
  N   -0.99807128913823      0.69334324418926      1.03274977010672
  C   -1.68736490411943     -1.49625871515396      1.88611210528572
  C   -1.21027390775919     -2.81533332979389      2.15716816923342
  C   -3.08957306112379     -1.16973768184470      2.07200682671518
  C   -2.08258836704033     -3.80978845816393      2.56553765131708
  H   -0.14061660857020     -3.02258306563870      2.01956498434528
  C   -4.00080339215856     -2.24002007363445      2.44352506146715
  C   -3.46564482166687     -3.50735781781647      2.68712038808470
  H   -1.72321345907439     -4.82437084076817      2.77375143049725
  H   -4.14082022233880     -4.31823317650378      2.98167710273264
  C   -6.79605458221763      3.30051080951353      2.86495886834878
  C   -6.16414091474448      2.76444366903048      4.17408421283717
  H   -5.24431150157287      2.19554219782934      3.96860782128965
  H   -5.91737038607929      3.59860875795378      4.85635190788262
  H   -6.87369029011880      2.09401989874476      4.69307647833013
  C   -7.15813333396455      2.12755175688656      1.92088452248870
  H   -7.64060432905428      2.50710564632366      1.00133973642491
  H   -6.26081130692583      1.55910989781074      1.63749081398855
  H   -7.86529840379755      1.44161151526102      2.42256733643328
  C   -8.10744386822093      4.01932749066929      3.24359792986114
  H   -7.93742924162051      4.85248961281602      3.94989840078773
  H   -8.63100759662838      4.41921466150339      2.35592505528545
  H   -8.78457718484324      3.29770322865464      3.73532977031852
  C   -5.51136110475184     -1.96484692179179      2.55109379614022
  C   -6.30976297921265     -3.23615946256770      2.90442435377361
  H   -6.18825434819564     -4.02924640136751      2.14378229393927
  H   -6.01518813494762     -3.64965957668570      3.88634645794853
  H   -7.38446674666208     -2.98425194872998      2.95721020335387
  C   -5.77266457675275     -0.92057300902841      3.66418157360046
  H   -5.43586372993101     -1.30751484426281      4.64382158967105
  H   -5.24102185493364      0.01821836669118      3.45450582599069
  H   -6.85396855653372     -0.70079089389033      3.73500357819338
  C   -6.03137848123917     -1.44293886884376      1.18633644827753
  H   -7.10623816387858     -1.19390313117122      1.25857850086324
  H   -5.48251946626558     -0.54226707777070      0.87114154205226
  H   -5.91055090103938     -2.21852325185497      0.40743616440537
  O   -3.08632337743428      1.18696055023248     -0.42909467676291
  C   -1.00299507759293      2.64485918368958      3.70573034823639
  H   -1.10593849147602      3.67940533487716      3.33300685683101
  H   -0.93089750887541      2.64949009496828      4.80706965170955
  H   -0.09119714048739      2.19353525921471      3.28577820567113
  O   -2.10892503968637      1.81801300037387      3.30063783104007
  H   -2.94246467200423      2.18785574191941      3.65603599524549
  H   -1.67424814395427      5.14284675558050      0.25897348466735
  H   0.28257815784375     -0.92379654523877      1.25393506359531
  C   -4.22874654463118      1.80968554675493     -0.93004518448372
  H   -5.17391524026426      1.51029568953460     -0.41882488967936
  H   -4.18877483982687      2.92509090283420     -0.91389532326393
  H   -4.33268006975063      1.51585947709087     -1.99890214699196 
  
70
Coordinates of (Salophent-Bu)(CH3OH)Co(III)(OH)
  Co  -2.65233622277944      1.53076261974564      1.36440605722523
  C   -0.09216351509716      1.46482923817796      0.37558507984632
  C   1.17516753677978      1.05990973807464     -0.09496980381013
  C   2.03791302581398      2.00376481038929     -0.66743181578293
  C   1.64317461852996      3.35322809804293     -0.78178331635906
  C   0.37966469994396      3.76185956651664     -0.33490502355037
  C   -0.49981510258078      2.81814138396200      0.23652369506603
  H   1.49125572003430      0.01381156405327     -0.02295412780213
  H   3.02294700408430      1.68588253162385     -1.02925370169090
  H   2.32322016232649      4.08978314182498     -1.22596087329647
  H   0.08948412758787      4.81348001631085     -0.43163055623839
  O   -3.55875880800941     -0.00892164205895      1.96906580111067
  O   -4.21604984940782      2.46940216395186      1.95605007160511
  C   -2.38134101489299      4.24681244329609      0.56687118492671
  N   -1.80262349315044      3.07252022980243      0.71454127551686
  C   -3.69644209859529      4.60978721369156      0.98158059654677
  C   -4.11699035519056      5.94456548313356      0.69892772307988
  C   -4.57243258510627      3.69361143460805      1.68464793426837
  C   -5.36752796822212      6.38659248334019      1.09599618281246
  H   -3.42571971224213      6.60884643235047      0.16362298574582
  C   -5.87388871620980      4.17695403148467      2.10869998137853
  C   -6.22067783185817      5.49597415582850      1.79759799633378
  H   -5.69983467429521      7.40884562436891      0.88072386954406
  H   -7.20296214024439      5.86964209450406      2.10562278244858
  C   -0.79223625731658     -0.61388525759033      1.32020872502880
  N   -1.05151923450261      0.63843268467476      0.99632380245131
  C   -1.71659305445137     -1.55748362866341      1.85551109082978
  C   -1.24320346634897     -2.88255318921178      2.09810484349545
  C   -3.10574108693022     -1.22277786682444      2.09332317012239
  C   -2.11262951152733     -3.87149592086502      2.52807483492980
  H   -0.18121178426379     -3.09966086648146      1.92230691627598
  C   -4.01786909659010     -2.28306810895167      2.47760917921194
  C   -3.48817338316521     -3.55865944488618      2.69393523671379
  H   -1.75638618204862     -4.89091733939797      2.71707053131991
  H   -4.16237953444192     -4.36626504430665      2.99942515557727
  C   -6.84124501146272      3.25688216599004      2.87647515429920
  C   -6.18692846593890      2.80741298220958      4.20738639174007
  H   -5.25584508191517      2.24971259199782      4.02435438059667
  H   -5.95503626746923      3.68337042979287      4.84089052295678
  H   -6.87918753452154      2.15220403350331      4.76780668310642
  C   -7.18377663545214      2.02623636279844      2.00142952184103
  H   -7.67909553650820      2.34380992342113      1.06528379142304
  H   -6.27554017330068      1.46256073974296      1.74537165936934
  H   -7.87270733320083      1.35247709269497      2.54344893709055
  C   -8.16396921639310      3.96887719493301      3.22760432464676
  H   -8.00196796029679      4.84876300791500      3.87690653585589
  H   -8.70969111339948      4.30013606902696      2.32516922585928
  H   -8.81775322285144      3.26531255176236      3.77407846301912
  C   -5.52280134557912     -1.99212561246019      2.61645009045259
  C   -6.32634549476568     -3.25946567394811      2.97245549755868
  H   -6.22571030450940     -4.04594952301200      2.20203070220630
  H   -6.01711970092214     -3.68490814719053      3.94470793256274
  H   -7.39755525194596     -2.99871890447105      3.04750913057107
  C   -5.75428087737870     -0.95594314009710      3.74413890179667
  H   -5.39978635438109     -1.35535254103912      4.71243622209135
  H   -5.22183374691532     -0.01759608738520      3.53363845474429
  H   -6.83268183689518     -0.73177730202464      3.83991672843049
  C   -6.06138236262305     -1.45671592936063      1.26315721971900
  H   -7.13395191278259     -1.20429774637094      1.35350236330767
  H   -5.51650723069439     -0.55515238063930      0.94228808088427
  H   -5.95582684533465     -2.22836167966956      0.47813062714851
  O   -3.32904317857463      1.24502778967409     -0.32953569792635
  C   -0.89788663081919      2.58187453537211      3.64624690256175
  H   -0.93180111104937      3.59698813501987      3.21235191857973
  H   -0.81053119889328      2.64680557525756      4.74452610700137
  H   -0.02623677813248      2.04197658999240      3.24608828980706
  O   -2.06602824361143      1.81558659920901      3.30125121705608
  H   -2.86788156848572      2.26450024413040      3.64119649728353
  H   -1.80476552570250      5.04400259255718      0.07372851620489
  H   0.22952888197556     -0.98642438125181      1.15208611216682
  H   -3.63528606489981      0.32082701739926     -0.26603107089475

72
Coordinates of [(Salophent-Bu)(CH3OH)Co(III)(OH2)]+
  Co  -2.86789339328644      1.45809535087872      1.20325911775218
  C   -0.31780936095754      1.44691361418546      0.14004625697572
  C   0.96633174988116      1.08322723749263     -0.31623216069563
  C   1.81625924425112      2.06554870003526     -0.83971317703627
  C   1.39741380055473      3.41088216142047     -0.91017138883231
  C   0.11983079306502      3.77996444639896     -0.47129229478566
  C   -0.75062676231298      2.79442320067761      0.03827720573230
  H   1.30782347867587      0.04403370005807     -0.26668209693178
  H   2.81556663148486      1.78203965171656     -1.19008581987294
  H   2.07333640612198      4.17671600009312     -1.30814312546773
  H   -0.18807022341816      4.82974167641595     -0.52004830118499
  O   -3.75217768956308     -0.11491430267276      1.78107668855413
  O   -4.43324552509799      2.34369625487012      1.80196603448131
  C   -2.70636586948664      4.14715508097624      0.30350565754417
  N   -2.06838339365046      3.01077603381258      0.49699624424729
  C   -4.02458075126528      4.47034272658817      0.73481504387332
  C   -4.50877126785580      5.77238616717078      0.40308623420639
  C   -4.83903184587030      3.55557854423693      1.50395739294486
  C   -5.76166868848764      6.18004266332830      0.82565945069928
  H   -3.86456206613803      6.43712809592614     -0.18662704202726
  C   -6.13635830865061      4.00328765434051      1.96341885150949
  C   -6.54774815096762      5.29186396228555      1.60234686667849
  H   -6.14544860087253      7.17569613271282      0.57562765806544
  H   -7.53169007480549      5.64050808124610      1.93266376980533
  C   -0.99271152977434     -0.67185531825947      1.03170406965189
  N   -1.26600381034035      0.58333523342348      0.73456366121909
  C   -1.86250835811869     -1.61130636986593      1.65372099361497
  C   -1.32799468903550     -2.91191356262762      1.90640657410156
  C   -3.23089196348016     -1.29590952370693      2.00349786456399
  C   -2.11410027910600     -3.88880413943142      2.49059034657432
  H   -0.28598139925441     -3.11288847205173      1.62657223652098
  C   -4.04616390853168     -2.33039077242212      2.60487074211857
  C   -3.45733034727090     -3.58076091653862      2.82531621153598
  H   -1.71456796085445     -4.88922100220795      2.69219112848245
  H   -4.06124376380660     -4.37106209678988      3.28302639377369
  C   -7.02849907026478      3.09207738137017      2.82567789597242
  C   -6.29571428169777      2.76841743213784      4.15192181060388
  H   -5.34113497526069      2.25277000686739      3.96670722785821
  H   -6.09096260972959      3.69606645387512      4.71697147460862
  H   -6.92291340245415      2.11221979131528      4.78260898827510
  C   -7.34908141814092      1.79249844864397      2.04839828400954
  H   -7.91077194735310      2.02303274317254      1.12441355122893
  H   -6.42853708148419      1.25685956522753      1.77669266608616
  H   -7.97029598995743      1.12188756980718      2.66958070500017
  C   -8.36806802113440      3.76664043367754      3.18786819010395
  H   -8.22285111091536      4.69155288070865      3.77530186703600
  H   -8.96385916212315      4.01385583643253      2.29030800011861
  H   -8.96522465943511      3.07017143020447      3.80342623165796
  C   -5.51524124759771     -2.06193386996920      2.97723356376888
  C   -6.18177900270901     -3.29043974950766      3.63079502894188
  H   -6.20465695356879     -4.16397534953432      2.95386467547242
  H   -5.67274250542572     -3.58736584237117      4.56588586880422
  H   -7.22706860078467     -3.03807692060602      3.88438940251674
  C   -5.59108762037924     -0.89514635390695      3.99272466177977
  H   -5.06172836166447     -1.16211814482261      4.92603146522031
  H   -5.14152579736114      0.02063395125329      3.58394267566517
  H   -6.64549180601227     -0.68163419181806      4.24596411321427
  C   -6.31238323195021     -1.72493347801729      1.69188302329195
  H   -7.37014623615212     -1.52445809906222      1.94221039582670
  H   -5.90371036934650     -0.83501014873400      1.18948953429032
  H   -6.28032770391268     -2.57444908818653      0.98532155807404
  O   -3.70143924207728      1.12622644415899     -0.51478328601646
  C   -1.07252553004210      2.47827332570950      3.35123801114134
  H   -1.14310696195607      3.50741637144734      2.96244991284442
  H   -0.97879869327351      2.48841975729816      4.44934363980047
  H   -0.20780410616725      1.96073379165340      2.91271431957675
  O   -2.25057683643675      1.70573636574149      3.01409362986043
  H   -3.04445783201902      2.10810577398993      3.43211793160378
  H   -2.17613836589979      4.93846943580609     -0.24723086854613
  H   0.01407362484398     -1.04288187034963      0.78907320882758
  H   -3.07147106339076      0.77948434312741     -1.18103670512804
  H   -4.31341507854103      0.37953273954364     -0.32909039178315 

2
Coordinates of OH radical
  O   -1.30788032882430      2.36274582025601      0.00000000000000
  H   -1.63724611117570      3.29284610974398      0.00000000000000

3
Coordinates of H2O
  O   -1.33374127167467      2.34503678419482      0.00000000000000
  H   -0.36298506448369      2.40555073643651      0.00000000000000
  H   -1.60073603384162      3.28033245936866      0.00000000000000

5
Coordinates of OMe radical
  C   1.04372130978113      2.87624503451894      0.03047425866800
  H   1.41779984233134      1.81153857353267      0.02418994510602
  H   1.43762607720327      3.31005783215563     -0.92096373306856
  H   -0.06893611851000      2.77976190749166      0.00092920294008
  O   1.53990039919427      3.43445685230106      1.15917607635447

6
Coordinates of MeOH
  C   1.07527859410501      2.81847838699869      0.01754848929152
  H   1.40711444038229      1.75813477422494     -0.02338171827597
  H   1.40820872517198      3.31292830234735     -0.92089087965341
  H   -0.02939051011234      2.82120544748714      0.02102306893698
  O   1.51196980931782      3.49433752247208      1.18956278071045
  H   2.48405684113523      3.48942583646980      1.17702470899044

10
Coordinates of acetone
  C   4.97596802363895      2.18646186091170      0.66527024707102
  C   3.47616967526018      2.12814764276655      0.89562965092497
  H   2.96877922160979      1.68312340825809      0.01949881437453
  H   3.25353051468239      1.47145577609178      1.75770625417228
  H   3.08208894005849      3.13894381103553      1.08636822892047
  C   5.65526251014751      0.87080384794951      0.32785356037511
  H   5.42368974602744      0.10616578732954      1.09210970104060
  H   5.26579089389652      0.48580826850267     -0.63379221232462
  H   6.74483673558515      1.01467091426568      0.25325190314400
  O   5.60373935909353      3.23795101288893      0.74530642230163  
  
9
Coordinates of CH3C(O)CH2 anion
  C   -0.78145446897779      2.12510125749630     -0.17989889956926
  C   -2.29718090465591      1.94280547533198      0.09755873168410
  H   -2.88018425020771      2.30373291423099     -0.77391058760657
  H   -2.59887577446203      0.90091155940988      0.31468271972206
  H   -2.59570284952214      2.58270259773298      0.95237171727004
  C   0.00067342301566      0.96685109299702     -0.15488449123144
  H   -0.42474386016659     -0.02363248272435      0.05522374595148
  H   1.08315774323313      1.03116745099859     -0.34839559304492
  O   -0.39162126825660      3.32428904452659     -0.40894616317550

9
Coordinates of CH3C(O)CH2 radical
  C   -0.83230035780632      2.12426607154884     -0.16924571334070
  C   -2.32181966146411      1.95883605112663      0.10130311067426
  H   -2.88968818366757      2.30994233967935     -0.77992166911622
  H   -2.60903456900126      0.91857527821716      0.32351711355325
  H   -2.61016029521437      2.60600087692347      0.94949961178212
  C   0.01616058323252      0.95262937047558     -0.15747294549137
  H   -0.37642762175508     -0.05153736075035      0.04186295345494
  H   1.08748194164166      1.08090237503448     -0.35579837558141
  O   -0.35014404596545      3.25431390774481     -0.39994290593488 
  
13
Coordinates of 2-butanone
  C   5.35119530341260      2.21379195956174      0.16753059561113
  O   5.87314148559969      3.14199606658855      0.77906730955942
  C   3.84668115622622      2.17765874973863     -0.07964614795227
  H   3.40035977650128      2.97895041201589      0.53612357053651
  H   3.69992776843496      2.46679040827154     -1.14188826009962
  C   6.17484809825186      1.06646184389867     -0.38839630061579
  H   5.99131575918661      0.15548167019242      0.21290618930844
  H   5.88120799644621      0.82714814310994     -1.42658943699396
  H   7.24617345393138      1.31748755566330     -0.33793904297912
  C   3.16891265588858      0.82212376676593      0.17724487178580
  H   2.08001892260907      0.90149638702439      0.01412652290937
  H   3.55064367989529      0.03725740952812     -0.49898056973000
  H   3.33063024361623      0.48486515764087      1.21711676866009  

12
Coordinates of CH3CH2C(O)CH2 anion
  C   5.45321122061088      1.85710922452124      0.15009112358254
  O   5.65685586151838      1.95972704262175      1.41360847542258
  C   3.96658474175426      1.89590751562702     -0.30415426969856
  H   3.57553607841139      2.91280968002995     -0.08290825995204
  H   3.87295310486339      1.74707862609607     -1.39790966722062
  C   6.41464877917584      1.71067866275292     -0.85175269230673
  H   6.14209567946800      1.63790760311957     -1.91330076857620
  H   7.48478988152268      1.69344433277306     -0.59139627991512
  C   3.11790507456713      0.87215453874184      0.46202169535352
  H   3.39304860997280     -0.16238119652882      0.17793802424381
  H   3.32588096533192      0.98853716300373      1.54172132393507
  H   2.03229888280326      0.99633696724163      0.29099516513177  

12
Coordinates of CH3C(O)CH2CH2 anion
  C   5.23214081616736      1.99083418224009      0.35197433757419
  O   5.60806619115330      2.43722343540872      1.46331487074645
  C   3.86685152398294      2.23605592082916     -0.21761079347408
  H   3.44023261433424      3.15915346389503      0.22856120739790
  H   3.87460191581005      2.35526446296717     -1.32086083554403
  C   6.17851723696937      1.09093347346186     -0.45340196093861
  H   6.65997754603474      0.33526029006493      0.19518899606384
  H   5.68585467622805      0.58067302938720     -1.29830147747494
  H   6.99502035845078      1.72577132230312     -0.85821450454474
  C   3.11318724943938      0.95702873935842      0.21181513751194
  H   3.53200987965966      0.06193246552601     -0.30000123169958
  H   3.23648343177007      0.79983671455826      1.30658548438167

12
Coordinates of CH3CH2C(O)CH2 radical
  C   5.39792476922857      2.17148147382421      0.14249101111891
  O   5.86270416101295      2.83510180767280      1.09326081106925
  C   3.89878581647919      2.12999889302669     -0.14109294042000
  H   3.43439357379622      2.95925692324042      0.42122383630393
  H   3.72642642159762      2.30730245060894     -1.22048356070948
  C   6.27152830043544      1.39604864228311     -0.71447826387102
  H   5.88980014725628      0.81908767157021     -1.56572101025718
  H   7.34880347838541      1.39739462779563     -0.50810107260892
  C   3.27337578093783      0.78195785093478      0.26780300142434
  H   3.72221123456405     -0.05870772084751     -0.29204703885779
  H   3.42212286492491      0.59026733733702      1.34580462245574
  H   2.18773233138144      0.78012020255365      0.06629447435225

12
Coordinates of CH3C(O)CH2CH2 radical
  C   5.39021328714811      2.22501463321552      0.17314255210712
  O   5.85782017800525      3.15225689732954      0.81904883909424
  C   3.86131264998236      2.11364469857411     -0.07368322856169
  H   3.40274190469554      2.93507383629731      0.50564325348860
  H   3.72089343065312      2.32961291330286     -1.15395816914001
  C   6.25095704120029      1.13173679371856     -0.42422621952064
  H   6.08033471233351      0.19450028149991      0.13887998655385
  H   5.96354999075862      0.93065473077896     -1.47203698209767
  H   7.31529636593518      1.40727169387990     -0.35879932314326
  C   3.28804749910673      0.78482006558097      0.27897390342630
  H   3.30170980169492     -0.04579734658919     -0.43623022924391
  H   2.99006657848635      0.57117830241151      1.31229484703709
  
6
Coordinates of CH3CN
  C   1.06171395782439      2.82496028663715      0.02853068993345
  H   1.42350111313388      1.78192245850197      0.01799808500908
  H   1.42370094227156      3.33680303106422     -0.88026902590966
  H   -0.04231719697892      2.81898786407274      0.01777409563671
  C   1.54751665854655      3.51216763168810      1.21804256885951
  N   1.93909606520256      4.06427024803582      2.17461388647091
  
5
Coordinates of CH2CN anion
  C   1.36087668621125      2.82742624136848      0.03335355511465
  H   1.42301304605510      1.73312457417063     -0.00995948485769
  H   1.06859419420079      3.36959138714539     -0.87431606175781
  C   1.63893219298530      3.50524345641994      1.20302293338855
  N   1.88179623054756      4.09490924089556      2.22438393811230

5
Coordinates of CH2CN radical
  C   1.35871642887259      2.82430759019182      0.02936763791225
  H   1.42629897677793      1.73042408026073     -0.00095317448316
  H   1.06957208719867      3.38036564906089     -0.87021948208442
  C   1.63947062386272      3.50586226022846      1.20628753969837
  N   1.87915423328809      4.08933532025809      2.21200235895696
  
15
Coordinates of reaction complex of OMe radical with acetone
  C   -2.68484412646315      4.33859438567830     -0.48954837224945
  H   -3.33932524018649      3.46709784803933     -0.25457128809587
  H   -1.63124524231102      3.94266178430545     -0.42255752336244
  H   -2.78135993083808      4.65455263826879     -1.55578789092188
  O   -2.76003898090221      5.36473711656885      0.39502736515844
  C   -2.87263543369982      3.65461457109414      3.26565145238687
  H   -2.46388147571915      2.70094427711703      2.88102741824401
  H   -3.31554168669256      4.17816027443639      2.39715678854900
  H   -3.63082681801557      3.45130201223603      4.03813529729243
  C   -0.67548400824985      4.92126245186518      2.84539457286294
  H   0.06498048735749      5.57406941298917      3.33429441966777
  H   -0.17356709937103      4.02734147432579      2.42941453053602
  H   -1.15066359003616      5.44200680497334      1.99105468148190
  C   -1.74949961054331      4.50160969222855      3.83214309190061
  O   -1.71283326432900      4.83804856587330      5.01249900654953

18
Coordinates of reaction complex of OMe radical with 2-butanone
  C   -1.82189526247830      4.10815956822411     -0.00266927142033
  H   -2.05090534735953      3.13700387729019      0.49824779390713
  H   -0.75970708951427      4.13855967207598     -0.34147375072432
  H   -2.42976856840150      4.08951592596057     -0.94894939034014
  O   -2.22593057494933      5.20932570011364      0.69235823110576
  C   -3.18980511361502      3.82668681312871      3.56664583837110
  H   -2.80836420407864      2.79584003267107      3.44299329287180
  H   -3.44193915064830      4.19719483864667      2.55530483747929
  H   -4.07543157460014      3.81383862779638      4.22072312749571
  C   -0.88252066074369      4.96065510191733      3.28658613700272
  H   -0.28450394914805      5.76148991440592      3.75766908039575
  H   -1.27053192095899      5.34093070203281      2.30403426736237
  C   -2.11080805818662      4.71306789497237      4.15276787274728
  O   -2.21093942700613      5.22733082874609      5.26334559394487
  C   -0.03173134949893      3.70448556727695      3.04407470813234
  H   0.84414378753018      3.95171336659950      2.41922341575908
  H   0.34123909680760      3.28771409107486      3.99768679908920
  H   -0.60438065315014      2.91369075706631      2.52895175682006
  
11
Coordinates of reaction complex of OMe radical with CH3CN
  C   -3.07213584272687      4.47100462700434     -0.63728093185371
  H   -2.24791390866943      3.85940144468186     -0.20335408998746
  H   -2.61889425555816      5.46939252249222     -0.90312398691340
  H   -3.40012676636695      4.07914792149770     -1.63091625928190
  O   -4.10556944652228      4.73408181950589      0.19936878561224
  C   -2.76778468818102      3.70047203191684      3.00564806379655
  H   -2.40774785938597      2.68578369731995      2.76067970645835
  H   -3.29777350544875      4.11666122077910      2.12463165447836
  H   -3.47318800703494      3.63155081649612      3.85236168845238
  C   -1.64535041812854      4.55756887834773      3.35889734077554
  N   -0.74852570197693      5.26249899995802      3.62924582846302

15
Coordinates of transition state of OMe radical reacted with acetone
  C   -1.58675078731123      8.38280514546038      2.84608913802458
  O   -1.05513584576846      9.05610535262800      3.72980381820947
  C   -2.90527974388400      8.79199363767804      2.26983236102231
  H   -2.93624048103728      8.79270752168795      1.16641942013990
  H   -3.66748096896475      7.84320479201726      2.57149771864518
  H   -3.32231582525478      9.70654073760181      2.72004608819008
  C   -0.97834176939285      7.10503722612637      2.31083246561562
  H   -1.71191585717312      6.28935323540219      2.45276878159334
  H   -0.79806921860593      7.19133502076267      1.22359567674676
  H   -0.03726365321660      6.87282191615801      2.83297332186804
  C   -4.75480941210019      6.31114359780987      1.41781823825802
  H   -3.90006464766208      6.04030958094100      0.75854790177920
  H   -5.42832614804711      7.01252826235932      0.87795411815929
  H   -5.33411411581039      5.37368144606326      1.58045502650959
  O   -4.36971001577094      6.75694930730293      2.68192943523839

18
Coordinates of transition state of OMe radical reacted with CH3C(O)CH2CH3
  C   -1.56721015396947      8.59986425736959      2.64573100794711
  O   -0.95986561690293      9.22785970121185      3.51425874046240
  C   -3.00477671835273      8.90044377929665      2.35990156323432
  H   -3.23567606561652      9.04318639664806      1.28999040945443
  H   -3.60087779831146      7.83014408225467      2.63632901382953
  H   -3.42892657029729      9.68508242502657      3.00615008088870
  C   -0.92827294018726      7.47915575725378      1.84540676381506
  H   -1.55368849255479      6.58515380043036      2.05016555998211
  H   -1.08693024998332      7.69513433106407      0.76977522396077
  C   -4.58035495212299      6.23424313058855      1.48255046263349
  H   -3.79212311201120      6.17684464895385      0.69884577173689
  H   -5.42986528494375      6.84563943250905      1.10674081597306
  H   -4.96433748965816      5.19728167800335      1.61579100644838
  O   -4.10031040106723      6.63777538224005      2.72904987836139
  C   0.54393824782240      7.23302196377552      2.16578291592219
  H   0.68180743254624      6.98670239947407      3.23331388948660
  H   0.93941388068184      6.39552879316402      1.56579035288587
  H   1.15330133492893      8.12823837073497      1.94945009297741
  
18
Coordinates of transition state of OMe radical reacted with CH3CH2C(O)CH3
  C   -3.86452633067310      7.92629943309871      2.03721345132919
  H   -4.09638360801615      7.82045825101276      0.96378959718986
  H   -3.97845318284263      6.97252930417529      2.57920880854383
  H   -4.81969899722067      8.62038498970973      2.49393183934905
  C   -5.69855255699281     10.51861752281182      1.98189170537239
  H   -6.04478591180113     10.24853775354905      0.95800538674233
  H   -4.71254478387584     11.03071711657295      1.89541905521396
  H   -6.41106285308567     11.27887351982777      2.37211452746928
  O   -5.70269022458583      9.45411598695729      2.88581315068130
  C   -2.59936478664511      8.69403189099388      2.33661484554827
  H   -2.49517939218015      8.84010676624666      3.43199908247982
  H   -2.59974112931068      9.69098500108855      1.86241985378020
  C   -1.29589499114867      7.99873557628392      1.88845188761420
  C   -1.14644279320803      6.53327205828924      2.23204294271091
  H   -1.45354517753235      6.33881281182967      3.27542423530847
  H   -1.82211524583230      5.94363039502068      1.58295609062190
  H   -0.10806940412255      6.20708345312145      2.06407049598790
  O   -0.42805575092587      8.62602037940941      1.29753672405689

11
Coordinates of transition state of OMe radical reacted with CH3CN
  C   -3.36084233626020      1.30227061581073     -0.17576636271392
  H   -4.27254108800498      0.48734199726809     -0.49143715791788
  H   -3.89916009373232      2.21841373045601      0.11815275104433
  C   -2.61938197111265      0.70767301202209      0.89163155170255
  N   -2.05093886680824      0.17302372217966      1.77303270400245
  O   -5.12339218301107     -0.45691447443154     -0.64282267246277
  H   -2.78156220489588      1.41803944436115     -1.10669707716655
  C   -5.40838343345123     -1.01754596210688      0.59698867572139
  H   -6.06650133485926     -1.89467519503040      0.39702304952366
  H   -4.51118686340776     -1.43466895065098      1.11012458344211
  H   -5.95305379445615     -0.34117500987795      1.29145496482460
  