DFT METHODS AND MINIMUM GEOMETRY COORDINATES (5.0.1)
The Cartesian coordinates resulting from geometry optimization using ORCA are attached below for the specified species of interest. A sample input file is included here for reference and convenience:
###start input file###
! B3LYP def2-SVP Opt NumFreq SlowConv
!CPCM
%cpcm smd true
SMDsolvent "ACETONITRILE"
end
%pal
nprocs 16
end
%maxcore 1000
%scf
maxiter 1000
end
* xyz #charge #spin state
#insert coordinates here#
*
# # # # # # # # C A R B O R A N E S # # # # # # # #
1,2-diphenyl-o-carborane (S = 0)
C -0.88974237315336 -0.00136626508585 1.34320694646059
C 0.86388737949462 -0.00119755754079 1.36000350127141
B -0.00829407849884 -1.41570384640265 0.89783514013018
H -0.01523561441838 -2.35609725822157 1.62046844668948
B -1.44346985829506 -0.88771933336349 -0.00815000256180
H -2.45782514581959 -1.50575237392558 0.12734997764277
B -1.44378023287703 0.88758373784829 -0.00659525349035
H -2.45865925579619 1.50453966095847 0.12947175673097
B -0.00895132837773 1.41459917626369 0.90090976475148
H -0.01550931445626 2.35062416599139 1.62997618069540
B 1.44359278070256 -0.88743816760854 0.01910774277466
H 2.45517173616635 -1.50542181742149 0.17435886891712
B 0.00836033966154 -1.44294882608420 -0.87244831280658
H 0.01401065455403 -2.49113240348059 -1.45732467082097
B -0.87625503698378 0.00147932190607 -1.44311894479025
H -1.52218859974120 0.00236074290662 -2.45604654746074
B 0.00779453945473 1.44529328593716 -0.86926651892272
H 0.01327166601923 2.49446203788049 -1.45237725026119
B 1.44301194608438 0.88774156889445 0.02073276211332
H 2.45453333102503 1.50563776068521 0.17575907864417
B 0.90316709129171 0.00175636893048 -1.42622809170190
H 1.56805860121053 0.00301323713181 -2.42682526094011
C -1.64869903835265 -0.00110249085573 2.64822313919680
C -2.01669511928912 -1.21003930586312 3.26648332784495
H -1.74038775325402 -2.16453862895850 2.81841437919576
C -2.74907015073272 -1.20651898276021 4.45636720273030
H -3.02391881809178 -2.15755149468993 4.91995800133988
C -3.12989626940518 0.00179708437323 5.04771154893256
H -3.70274258070282 0.00289348771057 5.97893548579809
C -2.77840267161926 1.20862000254996 4.43541560310767
H -3.07628270181915 2.16059571702405 4.88252751580597
C -2.04600116137431 1.20908200904009 3.24565178330617
H -1.79206053698116 2.16202159994022 2.78114416507573
C 1.59674610819719 0.00224882388380 2.68000023062236
C 1.93483634388260 -1.20386820027472 3.32035360924323
H 1.65445848205182 -2.16008166144326 2.87858713877588
C 2.64284060574011 -1.19552167530504 4.52496394720848
H 2.89484137369631 -2.14443280611678 5.00558787554367
C 3.02877028324126 0.01459406905365 5.10922363036410
H 3.58264441467177 0.01930287501062 6.05184724866237
C 2.70713744300739 1.21843716362652 4.47504269858058
H 3.00951208855194 2.17168851459042 4.91638552083589
C 1.99897468167973 1.21415433251184 3.27075868134575
H 1.76799034865478 2.16473063575298 2.78962029241885
1,2-diphenyl-o-carborane anion (S = 1/2)
C -2.03735110187910 0.00179967136150 2.51601504880379
C 2.45990623022929 -1.20593116611362 3.11640357452715
H 2.15601454396285 -2.15959229097907 2.67966413226677
C 2.04277919005018 0.00223591715131 2.51256309012731
C 2.46541056954689 1.21241785697359 3.10849792318579
H 2.16580621532667 2.16457454419364 2.66555593927762
C 3.26467520463921 1.21280388796651 4.25372431923279
H 3.57677425664139 2.16546342991212 4.69177277398937
C -1.20182561483484 0.00167221218196 1.29581620746557
C 1.20510885269628 0.00028210682385 1.29384266908667
C 3.25926140114501 -1.20243672506173 4.26158307944032
H 3.56710418453700 -2.15362229345893 4.70580810974019
C -2.45847034268565 -1.20731310114038 3.11518311558692
H -2.15940678122542 -2.16026811159733 2.67359368087771
C -2.45375626031624 1.21104575012110 3.11819996051534
H -2.15101758399279 2.16392450320867 2.67895910041142
C 3.66645206731946 0.00616254754946 4.84007792780268
H 4.29102266638479 0.00768233411905 5.73769541274884
C -3.25551446501501 -1.20564018218674 4.26196417782646
H -3.56645578999902 -2.15751324240471 4.70254024498881
C -3.25089113487988 1.20961165424641 4.26492790208032
H -3.55820163052186 2.16159362032769 4.70781392894128
C -3.65654722646243 0.00204837223430 4.84666352981163
H -4.27937058604988 0.00213757236547 5.74549553197781
B 0.00237359917291 -1.21018625114587 1.01902079576667
H 0.00193884938750 -2.16838310504837 1.74197962473048
B 1.50156420264554 -0.89712023078239 -0.04125763968148
H 2.48298803660346 -1.59398957319221 -0.03123312893427
B -1.50052865032222 0.89700744933403 -0.04018247926205
H -2.48193722464516 1.59388714253663 -0.02959770986557
B -1.49894218488082 -0.89756578811764 -0.03750705677478
H -2.47936415739670 -1.59579944086214 -0.02550012401991
B 1.49998182119034 0.89745247952793 -0.04134881495419
H 2.48044085188210 1.59567152994957 -0.03210499200419
B 0.00048464577136 -1.43468887049759 -0.80415775887946
H -0.00050395363330 -2.49524863624748 -1.38050167201393
B -0.88284670279715 -0.00151457587616 -1.44600626431572
H -1.49630463556865 -0.00285226860131 -2.48601146596912
B 0.00042882221555 1.21173339457516 1.01714426196625
H 0.00202681816870 2.17099252761882 1.73868784004439
B 0.88159312476701 -0.00075008680432 -1.44744779510051
H 1.49337612517757 -0.00102454233522 -2.48844057530641
B -0.00070747738570 1.43338868827884 -0.80637856223984
H -0.00064789296919 2.49306017289557 -1.38435567789898
1,2-diphenyl-o-carborane dianion (S = 0)
C -2.22212767683743 0.00198698155966 2.50581929792781
C 2.70236402198562 -1.20231751449875 3.07719962733213
H 2.36596374215207 -2.15800902138645 2.66697639639507
C 2.22758756000608 0.00196493781298 2.50201208924278
C 2.70456774123502 1.20754538200351 3.07262067930008
H 2.36988448949093 2.16228654890984 2.65880827551866
C 3.59572812914065 1.20882430088682 4.14914664955860
H 3.94070378018911 2.16338545985935 4.55951298962892
C -1.27782874510696 0.00142173018832 1.36855065634874
C 1.28129174473490 0.00063015375393 1.36641598002840
C 3.59353825306492 -1.20112185246444 4.15371055749964
H 3.93678029828762 -2.15473887706331 4.56770982498222
C -2.69727672517951 -1.20257766254546 3.08008802764565
H -2.36273083581923 -2.15805562610151 2.66786451165925
C -2.69663661570453 1.20728862578037 3.07910234179340
H -2.36163018875508 2.16224164866192 2.66602836947197
C 4.04955508809203 0.00448500783361 4.70258432017318
H 4.74755431387253 0.00544347831281 5.54461731617659
C -3.58640093974482 -1.20193190501819 4.15829895122494
H -3.92996048274975 -2.15575925251155 4.57155078183686
C -3.58576754015419 1.20802059294066 4.15728966497460
H -3.92885116293581 2.16237378762633 4.56972212976919
C -4.03996090229928 0.00338867272315 4.70981341979292
H -4.73635304691371 0.00392273090102 5.55317626146782
B 0.00201379760663 -1.09016371578799 1.19421002402261
H 0.00225557421278 -2.05409056754436 1.92846266018539
B 1.53700909201719 -0.88638099835618 0.00672866558104
H 2.53214592274088 -1.57548334163408 -0.04136934609173
B -1.53587288334675 0.88642448215213 0.00799637604426
H -2.53109499413331 1.57544099421715 -0.03947726708018
B -1.53409352189992 -0.88763361204370 0.01017209157541
H -2.52819449978059 -1.57838908689339 -0.03526188444291
B 1.53524098561470 0.88767359615960 0.00630281202556
H 2.52923989182459 1.57838071203085 -0.04179382866730
B 0.00083487208991 -1.43487645191299 -0.67091542624330
H 0.00028288273751 -2.50503515086853 -1.24594183829453
B -0.88771298418980 -0.00142157330902 -1.36094383098986
H -1.45627246786937 -0.00255906138403 -2.43414326134296
B 0.00114632664628 1.09198538877028 1.19260245000046
H 0.00210839538588 2.05691704238495 1.92553880896739
B 0.88658864214542 -0.00050801596927 -1.36243154393273
H 1.45333641355398 -0.00091568095818 -2.43659461901157
B -0.00081972889289 1.43392260812891 -0.67298725134351
H -0.00121513451427 2.50322298765324 -1.24961072471102
1-(4-dimethylaniline)-2-phenyl-o-carborane (S = 0)
C -0.88109807513760 -0.00535815436165 1.36878223903351
C 0.90870765104199 0.01887923758000 1.37831533598866
B 0.02905970370025 -1.39727196855879 0.92706612070838
H 0.04248221097018 -2.34104886781351 1.64652212659567
B -1.42414154156739 -0.89747759773797 0.02533567101157
H -2.42691323956827 -1.53422294789814 0.16408285532908
B -1.44609975938240 0.87689697023979 0.02888572032361
H -2.46485256487975 1.48747814086722 0.16724765363084
B -0.00602064493877 1.41238674805366 0.93233406991820
H -0.02184411564257 2.35249353309947 1.65682400860542
B 1.46677016237442 -0.85839866846717 0.02728898102237
H 2.48580592497334 -1.46962339958406 0.16139394898701
B 0.03014952679441 -1.43268203611233 -0.84712919718776
H 0.04444799278255 -2.48106302423700 -1.43229665328063
B -0.87904455920201 0.00022786027588 -1.41325458362262
H -1.53279866355070 -0.00590198770089 -2.42148102823382
B -0.00672916059000 1.45410373307742 -0.84203372457295
H -0.02092053664484 2.50444598353815 -1.42367998296881
B 1.44442061137812 0.91555253857954 0.02968492273602
H 2.44749488173318 1.55194371200716 0.16789728525097
B 0.89858660966479 0.02308270105910 -1.41273329275960
H 1.55297980253893 0.03288304262509 -2.42062923097661
C -1.62579135676362 -0.00970467969090 2.68003964671392
C -1.93794564486596 -1.21724339382873 3.33108868603754
H -1.62748913701025 -2.17005278546536 2.90223605617145
C -2.65749605569977 -1.21511513192114 4.52891897568895
H -2.88889877484644 -2.16525530225941 5.01748423911369
C -3.08088438290882 -0.00966866402866 5.09672022896375
H -3.64363420498956 -0.00976781790396 6.03410444739182
C -2.78451591639771 1.19561404832456 4.45282998282676
H -3.11555242132034 2.14514407006618 4.88152345855462
C -2.06465254957108 1.19712854814037 3.25560577687349
H -1.85235099042715 2.14838414229272 2.76709559561445
C 1.64294503624707 0.02076149977493 2.68181753512690
C 2.07499622810128 -1.17912610734476 3.28197987238819
H 1.85859272451415 -2.13709444180356 2.80680728174547
C 2.78833357723948 -1.18972067463936 4.47404814764169
H 3.09463905888094 -2.15131268061992 4.88451231070858
C 3.11650140950368 0.01935750432804 5.14977473236699
N 3.80972936335283 0.01849249893515 6.33024141924877
C 2.69183932008754 1.22971430972363 4.53267982639361
H 2.92321228020585 2.19164319559747 4.98890818787283
C 1.98059613753619 1.22073587905152 3.33917641983728
H 1.69020316096195 2.18039337567281 2.90938344754302
C 4.13115049583972 1.27256464528224 6.99145347575445
C 4.24828897779617 -1.23546872754199 6.92076158140671
H 4.93121916355866 -1.79125719500813 6.25289473955887
H 3.39836538608587 -1.89989630343783 7.15979794927995
H 4.78561635874716 -1.02728341646067 7.85438493840189
H 3.22354910525570 1.84933061384537 7.24468759773501
H 4.77587032295220 1.91827031281634 6.36759219897600
H 4.66742796308639 1.06203655057206 7.92508882852469
1-(4-dimethylaniline)-2-phenyl-o-carborane anion (S = 1/2)
N 7.54255865320178 6.90332912054107 11.81923642517229
C 7.74436957756651 4.93038316978508 13.25028357835893
H 7.59408405193889 5.52721414133132 14.14998367077429
C 5.18594731574281 -0.12159994620610 12.33467173679451
C 8.12841652452774 3.32377161334628 11.01147491758394
H 8.27743215122364 2.71458929077606 10.11675768596309
C 7.73230345393817 5.54715619401560 11.96905741978583
C 7.92670942668333 4.69145511894451 10.85008691090336
H 7.92376291769928 5.09883457124946 9.83898783070024
C 8.14926700086424 2.70856227971369 12.28311121144795
C 6.62923478663549 -0.41093862726692 12.47798905888005
C 8.38127173228741 1.26097311114943 12.44613312829199
C 7.94795929152018 3.56090970686604 13.39170223384951
H 7.95229018224469 3.14045212330125 14.40015459428963
C 4.56088623148201 -0.11828339214471 11.06656041619163
H 5.15275568984801 -0.32937281283050 10.17339557948532
C 4.37751905611337 0.15138130065474 13.46198819462729
H 4.82512327074179 0.15234444657487 14.45805592016657
C 3.01296373113246 0.41658348765605 13.32636839956247
H 2.41420421546774 0.62385432416920 14.21823810599144
C 7.45840113686513 7.48477350808199 10.49177509593014
H 8.37779618134695 7.30713041461050 9.90537677160658
H 7.32339834892904 8.57041014970289 10.57956250502910
H 6.60871404681426 7.08203942166160 9.90792920400861
C 3.19584516730250 0.14616730201570 10.93394215814094
H 2.74085163717209 0.13935120297909 9.93903683533342
C 2.41131974123221 0.41808594206086 12.06170951025957
H 1.34315898712204 0.62708875341814 11.95632614711275
C 7.28741118480467 7.73699505645143 12.97960914585756
H 6.34740473626324 7.46599762913652 13.49810241120517
H 7.20779681823026 8.78470600825018 12.66253923506036
H 8.10480889538907 7.67266754980315 13.71978628763161
B 7.78379085681799 0.10597897780965 11.30388819587980
H 7.36324186263216 0.52695063570048 10.26098938018064
B 9.43195259451017 0.59042207666345 13.50365084814961
H 10.08370249411028 1.33941112219859 14.18407577282183
B 9.57542696238131 0.40997437786145 11.72385574403279
H 10.33921073838100 1.01704073682084 11.01841756006090
B 7.59298060249369 0.34596321260699 13.68939527965899
H 7.02183571233515 0.96154103141739 14.54778858522416
B 7.25984600789970 -1.48501650847236 13.53969124886243
H 6.48854257334258 -2.08730875735329 14.24053111290738
B 9.05308714584581 -1.22658893334958 11.30742914556119
H 9.53247068022294 -1.74582625022080 10.32889066380466
B 8.82635522963610 -0.93938451006580 14.15157663725555
H 9.14125217211904 -1.24637391687036 15.27573587031676
B 10.01824420423136 -0.93542447712562 12.80100320613544
H 11.17437302133280 -1.26145541120606 12.92691878575737
B 7.40128573194150 -1.66234138234573 11.76127557643104
H 6.74311507121778 -2.40589880745617 11.08081663112292
B 8.74188226422170 -2.15300514945388 12.82196817980887
H 9.01714793199557 -3.32063522695771 12.96157225003095
1-(4-dimethylanilinium)-2-phenyl-o-carboranyl radical (S = 1/2)
C 1.98811108370008 -0.19345940114119 2.59701658588970
C -2.38488871334321 1.42007351109392 3.06817628555875
H -1.98352282236354 2.33022619292213 2.61761918872057
C -2.06994071662239 0.16358534233518 2.50318460614487
C -2.61676572502953 -0.98667160121262 3.11572842646341
H -2.39879826932218 -1.97346465227897 2.70198971592834
C -3.43850680796478 -0.88387391415965 4.24010387671325
H -3.84900261699770 -1.79190974773561 4.69133261378462
C 1.18209028421986 -0.16423027958740 1.36208877059324
C -1.21207836663180 0.05691778520744 1.30315682962290
C -3.20729616012307 1.51972984694928 4.19246751464235
H -3.43527678097025 2.50631671322379 4.60638595159784
C 2.57745528234781 0.98510192695886 3.11159766490366
H 2.42866117609969 1.93502472050426 2.59566896816686
C 2.21219360689046 -1.39682941869589 3.30154447176152
H 1.77645094177799 -2.32894873420180 2.93879241209712
C -3.73878649967382 0.36937247420144 4.78807161900777
H -4.38148465983550 0.44853733465959 5.66916094859554
C 3.35872280670526 0.96669150796836 4.26483128706017
H 3.80788989946834 1.89264126323557 4.63046302754857
C 2.98848241954340 -1.42459532115769 4.45966047128355
H 3.15102072223680 -2.36844238907408 4.98786234587629
C 3.55906242890508 -0.24316098567668 4.93425408285063
N 4.39543368972386 -0.29714066557213 6.15315626892062
B 0.09983898976200 1.14677832034167 1.02276516875192
H 0.17545468637358 2.11756005238557 1.72368425767969
B -1.39640811511496 0.93731532398043 -0.06206088152892
H -2.31070773945045 1.71831196728650 -0.09615778157035
B 1.43032674187848 -1.12248878802066 0.05912639100150
H 2.34376493327088 -1.90323549788224 0.11750936935356
B 1.58878710074786 0.66612981030739 0.01395007962136
H 2.62702201259946 1.27303827199257 0.03027692235616
B -1.55552451169104 -0.85159170767691 -0.01041432665267
H -2.59278827452593 -1.46056305691963 -0.00631876288191
B 0.16314451118117 1.31346308936479 -0.80583815550090
H 0.27316464977873 2.35103760431545 -1.41103906378564
B 0.92600387346396 -0.21161980443548 -1.38492072192421
H 1.56193483506464 -0.29459305038830 -2.40708755125061
B -0.11402987520625 -1.26843355687044 1.08877453912882
H -0.22015140024448 -2.20032264255883 1.83605398035272
B -0.82959597953504 -0.05533727710706 -1.42755117857498
H -1.41924550209750 -0.03212845124315 -2.48012958219658
B -0.09441073223132 -1.54297752043566 -0.72827013367118
H -0.18043826738450 -2.61461845340755 -1.27522678617967
C 3.85931529224762 0.53601657153472 7.28130984754726
C 5.84395248316615 -0.00518988920764 5.88321609322177
H 3.92145227745107 1.59503470874986 7.00427972314901
H 4.47364585808501 0.34041643202866 8.16935598941289
H 2.81803497987785 0.24433875351313 7.46346118861019
H 6.19316348990097 -0.68296018065133 5.09493566994839
H 6.40527174378455 -0.17391442371117 6.81121997760263
H 5.94175031422383 1.03958900560140 5.56474655096172
H 4.35980702888271 -1.27272924765218 6.48040368828566
para-phenylprotonated diphenyl-o-carboranyl radical (S = 1/2)
C -1.65110471957180 0.00247879759044 2.55116924385165
C 2.08002404333048 -1.22732709199432 3.13738058263144
C 1.68389356452906 0.00185785776113 2.51249004985414
C 2.07772464426424 1.23177792239661 3.13735127533011
C 2.78176861377400 1.25105852297403 4.30741772066461
C -0.92362081471102 0.00099521386840 1.23526116062252
C 0.93925905550306 0.00102225835513 1.22920597297540
C 2.78411953249993 -1.24528916247202 4.30742836632667
C -2.01832947479020 -1.20671463565495 3.17137100301032
H -1.76015993465955 -2.16083167271701 2.71128439891737
C -2.02150882108779 1.21321451198215 3.16647942714457
H -1.76576320774003 2.16613171784911 2.70255405147863
C 3.18430731722661 0.00326524931877 5.02315682031707
C -2.72515607841504 -1.20324951236940 4.37624378134039
H -3.00029028332180 -2.15405593448634 4.84020677337052
C -2.72834787700550 1.21280711397971 4.37132967492098
H -3.00596998223914 2.16476277807443 4.83143464361783
C -3.08000118692688 0.00554768937851 4.98325491384253
H -3.63236270400748 0.00673567971719 5.92679771151941
B 0.00002662663611 -1.38845607528425 0.80556970089821
H 0.00435161168278 -2.33380885902709 1.52413547979027
B 1.44178561103076 -0.89001438819781 -0.12089557546901
H 2.44861966990538 -1.52481614791253 -0.00216156063731
B -1.45839360184494 0.88828508727103 -0.09907870827040
H -2.46182007271898 1.52435597713933 0.03901142235756
B -1.45855479975744 -0.88849195508571 -0.09768800850690
H -2.46206377170786 -1.52416851616469 0.04165858987310
B 1.44194393446165 0.88968130506947 -0.12253360150837
H 2.44887817238510 1.52451446669377 -0.00476174731300
B -0.01418768254369 -1.44368883750122 -0.97337944611886
H -0.01928603029984 -2.49380071059771 -1.55565666159811
B -0.90765038344452 -0.00129754421532 -1.54233472637782
H -1.56658938974038 -0.00209159314576 -2.54722479516030
B 0.00030076443176 1.38976216256013 0.80318448988874
H 0.00426597548910 2.33630680069844 1.52018109981835
B 0.86740835061134 -0.00140095207291 -1.55591602579905
H 1.51168143518897 -0.00235710206363 -2.57035394637301
B -0.01404288530897 1.44195439331472 -0.97585847194302
H -0.01923681099160 2.49108546997542 -1.55989847491673
H 1.82095492323900 -2.17507622351317 2.66312686163803
H 3.07210959191736 -2.20410484576437 4.74915303503360
H 2.76682670531994 0.00287211526360 6.05545526808488
H 4.28043531893868 0.00430181483452 5.21129232827198
H 1.81691217216993 2.17903078652249 2.66307271229782
H 3.06796287829919 2.21041606765166 4.74913319030311
meta-phenylprotonated diphenyl-o-carboranyl radical (S = 1/2)
C -1.59857290726368 0.02786326045913 2.56019722009369
C 2.09882452396566 -1.22084222769136 3.09209202011444
H 1.89979665628118 -2.16180505215036 2.58176887615587
C 1.63910152283433 0.01749178159571 2.54183845568895
C 1.92159470205060 1.20030808823569 3.18458274410376
H 1.59629298961656 2.15196327866263 2.76303183956382
C 2.69096616337745 1.25995599706093 4.46818146771335
H 3.56774381680720 1.93451865498284 4.34500259771185
C -0.86104353708317 0.01077712250144 1.24240923333156
C 0.88331240087130 0.01295744364367 1.23013825286450
C 2.83654765931017 -1.23062996178728 4.30556987404202
H 3.17468443296814 -2.19322782520562 4.70102424691117
C -1.98628638074522 -1.17406868289598 3.17990365840074
H -1.74294496772109 -2.13326107255722 2.72258379492505
C -1.95266750250061 1.24484230820161 3.17061908647499
H -1.68375375695726 2.19342519918959 2.70585693578550
C 3.12882292179968 -0.07637579439575 4.98125089516304
H 3.69688815159748 -0.10830427385760 5.91578389777243
C -2.69613363330502 -1.15770773059387 4.38328118243770
H -2.98706844643183 -2.10368360045304 4.84741909291329
C -2.66258950047825 1.25727980596739 4.37411066176874
H -2.92714418444511 2.21447480890293 4.83098434278416
C -3.03400376697704 0.05704748412762 4.98747547762234
H -3.58912839861267 0.06837654042527 5.92931204683150
B 0.00687690948287 -1.41169861871339 0.80111829137884
H 0.01388236225138 -2.34013366425660 1.53988106243205
B 1.44385996923217 -0.89245431274574 -0.10686921422396
H 2.45725694348106 -1.50995031769946 0.03641174794561
B -1.44227400624895 0.88042009939015 -0.11107790641830
H -2.45383377614407 1.50055686553889 0.03528717829587
B -1.44253670173364 -0.89481175648651 -0.08779551449859
H -2.45408690665247 -1.51088499162675 0.07431415599117
B 1.44429002227413 0.88237379564491 -0.13206872506739
H 2.45817665932822 1.50234848525098 -0.00270449250358
B -0.00511524875845 -1.46209154545023 -0.96886744053565
H -0.00770485667862 -2.51846591172447 -1.53892681317545
B -0.89952156492968 -0.02668835716781 -1.54471204428945
H -1.56328084498838 -0.04026147920483 -2.54603633442765
B 0.00745915550975 1.42282678665256 0.76184849461723
H 0.00871877776145 2.37640778595293 1.46637046064243
B 0.88014861142703 -0.02561028468455 -1.55722073066283
H 1.52933594730742 -0.04038818171430 -2.56804910974183
B -0.00610716669100 1.42474733238289 -1.00880138467142
H -0.01173834830831 2.46575517588468 -1.60647303304461
H 2.08978510411930 1.79354754240825 5.23845345078293
ortho-phenylprotonated diphenyl-o-carboranyl radical (S = 1/2)
C -1.63056236592710 0.03296604264415 2.55281358362103
C 2.15776114445865 -1.24071835929701 3.04478942217837
C 1.64259804838608 -0.05642071525706 2.54597791040777
C 1.86926498590468 1.24003681800320 3.28663291549111
C 2.70577588607860 1.10829070944953 4.52187195454132
C -0.88676847028782 0.00203283537531 1.24118297928732
C 0.90795163388285 -0.03456161159238 1.24716606878286
C 2.91830164784353 -1.28827275169688 4.23179666169018
C -1.92148790400176 -1.15132341805544 3.25365232202634
H -1.59329875481250 -2.11535102310566 2.86544212331433
C -2.09227233404448 1.25542974993661 3.07650548827851
H -1.89520239207301 2.18903840694579 2.54879289114366
C 3.18767314175395 -0.09283414851207 4.95821018268310
C -2.64369729449644 -1.11134106291157 4.44970812465955
H -2.85864015334705 -2.04401442267990 4.97782354226389
C -2.81545173850927 1.29132408672029 4.27079520808242
H -3.16570930615200 2.25167576284608 4.65806269635307
C -3.09098175779296 0.10867342940820 4.96477140175963
H -3.65639099370208 0.13788398667263 5.90009190712383
B -0.02170268835906 -1.42197607813547 0.80283799371070
H -0.03202904109177 -2.36160781119074 1.52836864198121
B 1.43197478264264 -0.93501333382825 -0.10318225790125
H 2.43166949632739 -1.57744454881565 0.02473768474607
B -1.42001217639695 0.89780080526591 -0.09977819880639
H -2.41736339145586 1.54307864461679 0.03455721744767
B -1.45878473730619 -0.87740202568755 -0.09941066364742
H -2.48257691303141 -1.47879580927573 0.04442204599760
B 1.47085298381249 0.84043041157924 -0.10671123686649
H 2.49373811430777 1.44563953161583 0.02844109529500
B -0.02547895382535 -1.46338047611780 -0.97115613453895
H -0.04731231149434 -2.51323187339300 -1.55333824682679
B -0.88535589319985 -0.00125790752283 -1.54080511429245
H -1.54057944232352 0.01208018256349 -2.54791091792910
B 0.03946946344985 1.38798662956591 0.79801538903696
H 0.05809179462348 2.32928908657845 1.52076146918734
B 0.89158780445633 -0.03940567705985 -1.54325662529197
H 1.54509242950766 -0.05608336970636 -2.55152000342118
B 0.03602840734431 1.42358278116523 -0.97669564622263
H 0.05464499916407 2.47153889947315 -1.56231712822057
H 0.89738628519993 1.70289009889313 3.55913720712787
H 2.32016649086774 1.99547504868493 2.60887131638417
H 2.91364939900560 2.02603600788038 5.08013942630745
H 3.78944550962626 -0.14355982478986 5.87034032341124
H 1.98971133134840 -2.17395729755609 2.50416118900284
H 3.30746083963849 -2.24622972969711 4.58358760364067
ipso-phenylprotonated diphenyl-o-carboranyl radical (S = 1/2)
C -1.94809117371899 0.01146105067696 2.47101681981236
C 2.02479720373970 -1.20445695922126 3.33103486051213
H 1.53322763305248 -2.16396824759204 3.16006021165573
C 1.25947503776786 0.04579228647767 2.96854458427925
C 2.03219177062905 1.30468535255343 3.28180650619873
H 1.54582483644285 2.25972254348479 3.07404111612714
C 3.27979548150884 1.28086521974574 3.84751029000805
H 3.78075274703644 2.22861944004902 4.06783833693692
C -1.01489783738090 0.00142528920776 1.28156986967625
C 0.70817643923278 0.01868591911033 1.50338778062475
C 3.27251169433593 -1.16621557099181 3.89556742786777
H 3.76786935970120 -2.10771607113134 4.15241471823056
C -2.41228460220883 -1.19438118119257 3.02833430718460
H -2.07336976177866 -2.15088912114233 2.63025807723272
C -2.42423073749440 1.22537278486737 3.00002684953902
H -2.09487494970938 2.17563378994516 2.57959532104179
C 3.93506784671144 0.06097897448477 4.16112046894927
H 4.93229574638334 0.06669338161403 4.60678172963182
C -3.32035350790276 -1.18434528300260 4.08987879515450
H -3.66894655667670 -2.13280211375529 4.50669721622926
C -3.33213071373282 1.23116525493191 4.06179096265294
H -3.69000629267513 2.18562414419571 4.45644629929727
C -3.78277543125146 0.02742564741810 4.61213961572976
H -4.49469232376001 0.03358180366783 5.44189525970258
B -0.08184825162307 -1.41401411770208 0.97031524574315
H -0.15868475018790 -2.33472147422752 1.71699380281172
B 1.45628265567965 -0.87873452676462 0.25764903194942
H 2.44680914230506 -1.48764413341937 0.53252946887371
B -1.41875718227262 0.86513135082701 -0.13669384403675
H -2.44988804751703 1.47014368773274 -0.13203606988992
B -1.40376081856277 -0.91247567281234 -0.10911756369426
H -2.42502835030063 -1.53357820281119 -0.08661889596179
B 1.44132108096286 0.89024681213380 0.22976987506339
H 2.42171939884070 1.52314363927384 0.48556641568858
B 0.14165779326359 -1.46659161130039 -0.78718904180801
H 0.22401955081541 -2.52254522838080 -1.35238367392743
B -0.68048481324664 -0.03879386777470 -1.48167246149094
H -1.20357106077583 -0.05952896780525 -2.56306348213695
B -0.10508711154822 1.42151480024790 0.92664908723995
H -0.19435224900513 2.36275807920992 1.64609875199051
B 1.08298695479064 -0.02044534019990 -1.25536300402833
H 1.86143396535547 -0.02801307406739 -2.17063229156922
B 0.11727350122540 1.42360264944383 -0.83223731435070
H 0.18311521037301 2.46295070111233 -1.42945013745898
H 0.33736176317619 0.06115790588281 3.58936355671761
ipso-phenylprotonated diphenyl-o-carboranyl anion singlet (S = 0)
C 2.31529733472089 -0.96081105350134 1.94928323572016
C -1.73314888635935 0.94359179836767 3.43858648377483
H -1.26482451712448 1.88120896109093 3.13183038125260
C -1.70062642174220 -0.17032397646168 2.56654389960206
C -2.32405062746699 -1.36235008941458 3.00678731437269
H -2.32191060932623 -2.24131580451129 2.35860742302712
C -2.95093205739328 -1.43344526502444 4.25211088281622
H -3.42784834447277 -2.36798428586268 4.56200977588345
C 1.34686874398073 -0.57213817735905 0.88177422545514
C -1.03654453816002 -0.09828286586061 1.25312041749232
C -2.36051760283280 0.86848713655542 4.68394929757227
H -2.37082153437191 1.74763189662164 5.33494565553723
C 3.35530880583755 0.03177804106265 2.38950954418943
H 3.16739664311022 1.09226755778693 2.20943088667565
C 2.80329298308963 -2.38144768986278 2.01211040814379
H 2.19522377646820 -3.15867135502437 1.54451480876333
C -2.97242775299622 -0.32001456629239 5.10194422736164
H -3.46084303764428 -0.37804648431914 6.07848331498896
C 4.44811905543916 -0.36654112713854 3.12439869745524
H 5.13582786968851 0.39563535902663 3.50576871477766
C 3.91001411935283 -2.71751808763102 2.75726094797695
H 4.18132257846171 -3.77395737652908 2.85530459436066
C 4.73364287043366 -1.73376780072809 3.35590957342937
H 5.61232367086961 -2.02544902867687 3.93570017559481
B 0.38737785292074 0.84643299672830 1.01095539978122
H 0.68962475046724 1.62193885170293 1.87819020090371
B -1.24797520821668 1.06676337497777 0.13901849081353
H -2.03795560559861 1.94144431091818 0.38381550861519
B 1.27872676958212 -1.24894449831039 -0.59358491288036
H 2.07960955669724 -2.12181984476915 -0.82011341572726
B 1.66837058656279 0.48236228648616 -0.31155221111486
H 2.77374198657470 0.96460295028524 -0.31822179204029
B -1.63614879781768 -0.67128652987886 -0.14441092711836
H -2.73436607818180 -1.16339081310980 -0.12187767791491
B 0.24646193631369 1.42896208802238 -0.74558651980142
H 0.39296195464093 2.56153071925176 -1.13588331884489
B 0.71059394571343 -0.00292369348259 -1.73135363722150
H 1.19568308447136 0.06829454289129 -2.83498326593326
B -0.12082268266956 -1.42947295302849 0.64081933066904
H -0.23259491426179 -2.48154860487189 1.21188376596191
B -0.99559170325606 0.33613016771924 -1.46816107423751
H -1.70752630963475 0.64482005869807 -2.39352612774690
B -0.37348423073411 -1.33670982862323 -1.19598056503457
H -0.68312844658562 -2.25070221455667 -1.92064591692650
H 1.61797904745021 -0.94080519736421 2.84047712257431
ipso-phenylprotonated diphenyl-o-carboranyl anion triplet (S = 1)
C 2.18005378205036 -1.00063109044753 2.26114896387020
C -1.85705655953820 0.99919062070306 3.41259214787109
H -1.36076890158821 1.92373908106802 3.10987763334274
C -1.77732154255472 -0.14033207934968 2.57784708932789
C -2.44134176777031 -1.31380705809884 3.00711921439277
H -2.40556666186116 -2.21063531391081 2.38491859088291
C -3.14574653713612 -1.34510456116171 4.21220592515925
H -3.65063355309203 -2.26671983458461 4.51656065347404
C 1.31058171886019 -0.60732516958315 1.04522327041003
C -1.03776845778947 -0.10489701979183 1.30315657390358
C -2.56214808942621 0.96371009507520 4.61727936397885
H -2.60659295255004 1.86114760347345 5.24134436311790
C 3.24449609337413 0.01612597639393 2.59394983560030
H 2.93190391461036 1.06045578113217 2.67368621006523
C 2.73631544730943 -2.40108128741828 2.17381327354154
H 2.03543237482574 -3.20409387485762 1.93159248148238
C -3.20997708731404 -0.20839254135469 5.02826032368263
H -3.75986051242078 -0.23533144129860 5.97299888823037
C 4.55180239137178 -0.32646692112035 2.82316774589444
H 5.27413125819922 0.45684814386032 3.07509007310319
C 4.05510914882498 -2.69088240733056 2.41003457006644
H 4.39582544963623 -3.72922758861881 2.34241650369178
C 4.99303362192096 -1.67494597248269 2.73994710053929
H 6.04050058569338 -1.92697651142243 2.92203953737684
B 0.41085356445200 0.83771697049353 1.09222677912981
H 0.67936474695006 1.63182204919096 1.95345577002461
B -1.18417309298281 1.04334298688491 0.15445117563929
H -1.97851245692196 1.92525700319347 0.35480769664341
B 1.34762876003779 -1.30601616228435 -0.43231939216211
H 2.14458384361015 -2.18556960577351 -0.62631486271804
B 1.74140611083546 0.40891244876535 -0.15949707654881
H 2.84811471986642 0.87956454107645 -0.14016153721101
B -1.57977060622065 -0.69448401620824 -0.11668395121773
H -2.68589505834501 -1.16876366684731 -0.12932682533486
B 0.34481714701364 1.37359234803126 -0.67114456473137
H 0.53404026007282 2.49489467394672 -1.07652557161274
B 0.84334528081689 -0.07958807053568 -1.61293444521879
H 1.36020546026408 -0.02661473512758 -2.70304160857374
B -0.11745706581423 -1.47395790902911 0.72828697113437
H -0.27538546345737 -2.51614357925358 1.30668441063830
B -0.87344830058763 0.28447688791235 -1.42703804440170
H -1.54045976413586 0.58715922731125 -2.38736967360255
B -0.28892059048218 -1.38857382649995 -1.10546257647502
H -0.57059630066999 -2.31048484075770 -1.83197162408577
H 1.45753565806289 -0.99669546736316 3.11277196067872
endo-C(cage)protonated diphenyl-o-carboranyl radical (S = 1/2)
C 4.74108938983903 5.16412155394540 8.78283529120397
C 1.81140628650257 2.61047420966205 5.13917540472209
H 1.45686908581866 3.64377326047925 5.14058682495186
C 3.17445987147731 2.33680968193256 5.34610180783681
C 3.61270864433975 1.00202033887688 5.36333252472946
H 4.66560994319319 0.77630210357329 5.54611198794789
C 2.70713529935653 -0.03959708549895 5.13975745063434
H 3.06315328859284 -1.07344562828781 5.14328340994304
C 5.16672133370751 5.18086476180840 7.37530196700101
C 4.16032343752727 3.45810510072474 5.63471656341658
C 0.90969796399497 1.56576850968189 4.91917547982153
H -0.14633533645646 1.79202371802140 4.74807580910064
C 3.58135448588196 5.86448553662342 9.20532620439900
H 2.97722891773231 6.40257330561416 8.47389002833091
C 5.50322526162618 4.47848051116844 9.76450511327484
H 6.39821361380677 3.92933016622384 9.46823575744575
C 1.35422832601700 0.23806204939946 4.91557376557590
H 0.64685573964875 -0.57770054545869 4.74345521232618
C 3.21131004576025 5.88530826247621 10.54582378640838
H 2.31782293724453 6.43499419826608 10.85254130580085
C 5.13092815839978 4.50770161054244 11.10443366740771
H 5.73581488246091 3.98079298577177 11.84663014870179
C 3.98186995879064 5.20717997753304 11.50242702301998
H 3.68700489854820 5.22325467435406 12.55496527592049
B 3.89160811165830 5.31732275598498 6.06750149661793
H 2.77493631746023 5.55318490041996 6.41635236181286
B 4.27845146853349 4.59101461603987 4.45570780673652
H 3.50331865924363 4.37868769468635 3.56792422710797
B 6.69728910523565 5.58478615317533 6.86339491747094
H 7.49814347500524 5.90120849987423 7.69678776223807
B 5.21754919004605 6.54736665745072 6.47478159239692
H 4.93639314806838 7.57635103112284 7.02145911501441
B 5.67462290273623 3.48539205127947 4.94477893273808
H 5.98898789031398 2.47807937491048 4.37241768946992
B 4.77531889355912 6.24370273506943 4.79243308167271
H 4.26473643460049 7.11945298357610 4.14656424591226
B 6.49486692219157 6.28161620261811 5.23371904352902
H 7.23239028996677 7.18211908991053 4.92928057334128
B 6.11385181625737 3.89178937849769 6.74226857195759
H 6.37875957084880 2.96520395704646 7.44553833495576
B 5.94385584007238 5.06907626292499 4.09094767839902
H 6.31686914504924 5.10514204061454 2.94757812476753
B 7.02302230189037 4.57341522681379 5.42953656758740
H 8.13563278605725 4.18753250388301 5.18577622031538
H 4.12649534639479 3.48080451466761 6.73709169203716
exo-C(cage)protonated diphenyl-o-carboranyl radical (S = 1/2)
C -2.95903501107263 0.08213176037363 1.10547881983231
C 0.03086367937588 -1.18724198997436 4.05637401227792
H 0.56581347579583 -1.99781566664212 3.55995323476133
C -0.14962685110560 0.04559780125166 3.39871695318070
C -0.81499437034628 1.09076645685978 4.07212508081336
H -0.93802889579885 2.05997477102044 3.58765941750820
C -1.32109911200103 0.88980455846548 5.35724235117328
H -1.84599499178746 1.70556437459354 5.86125739356807
C -1.58506127969994 -0.00499703372522 0.54754680372838
C 0.44535117055714 0.27402675147382 2.02125264536521
C -0.47490146014149 -1.37743046341751 5.34323175123319
H -0.33550573093535 -2.34255610944740 5.83748155940713
C -3.67883638740863 -1.08735390159191 1.44278852435761
H -3.21309607606958 -2.06598196021356 1.31546613713304
C -3.59970156598854 1.33016749899310 1.28393840935795
H -3.07570312253446 2.25133158550748 1.02494017313305
C -1.15587540615326 -0.34351159230662 5.99775169898507
H -1.55156231249975 -0.49763035768554 7.00510552941251
C -4.98224126783733 -1.01106609262161 1.93219747287053
H -5.51977547323749 -1.92952242932416 2.18263904010870
C -4.90155554412380 1.40292980359120 1.77816744228431
H -5.37690694933408 2.37918801105454 1.90552252518279
C -5.59973899851947 0.23386746275267 2.10644351674833
H -6.61977997043434 0.29276665462324 2.49552435249590
B -0.64004885554862 -1.33529422367104 0.83907904411385
H -1.02621947478054 -2.17578161562888 1.59143179725440
B 1.18679978865356 -0.87598434969635 1.06767569152928
H 1.98778749777755 -1.58500842982270 1.61432719390261
B -1.10979266690550 0.87218810910234 -0.74552942659279
H -1.90753574868919 1.59727436354769 -1.26915670142948
B -1.18262171943322 -0.91578380705972 -0.80319834353881
H -2.04526123180893 -1.53630293079971 -1.35726370721004
B 1.41991261024389 0.96172932388188 0.85280876992295
H 2.31914441103154 1.68461061382821 1.20225098862823
B 0.47790054008786 -1.48738797465456 -0.47409002937456
H 0.86197045894273 -2.56281171801829 -0.85184046918280
B 0.18969761235605 -0.07653153960611 -1.56847973054003
B -0.43260332343882 1.28468336686634 0.91907260961752
H -0.85185153007401 2.30343986529419 1.38369397319142
B 1.61297327723229 -0.11246184229453 -0.53401869991648
B 0.57538338739195 1.37958534421674 -0.63102129649289
H 0.92609835077428 2.40248656446040 -1.15480897154833
H 1.30679884891290 0.88196756015433 2.49492867277111
H 0.29034160447529 -0.10995780432488 -2.76621240369393
H 2.71184761509956 -0.20216270338593 -1.01438135933028
B1-protonated diphenyl-o-carboranyl radical (S = 1/2)
C 4.60351441027996 5.05881104252186 8.72662779268616
C 1.91164423271424 2.73352976542211 5.25078844231399
H 1.52720109859419 3.73816419584912 5.06131546722950
C 3.29433284725775 2.53719726547744 5.43808207426619
C 3.75393052755909 1.22634015561043 5.67107978781971
H 4.82010871439600 1.04593672194310 5.81772866181280
C 2.86327522122247 0.15257330782936 5.71217810976388
H 3.24382983046785 -0.85628463924593 5.89230146816746
C 5.01829544616152 5.16388652697303 7.29643269470464
C 4.24590198289478 3.68491815513103 5.36578052622954
C 1.02245454900119 1.65900504166045 5.28974900090561
H -0.04538429916770 1.83552332848733 5.13623973157653
C 3.50569861076962 5.79671022557561 9.21272360283193
H 2.94681175088274 6.44618674118210 8.53535803514595
C 5.30659595695174 4.23958995035353 9.63082124759188
H 6.16224337660113 3.65943204019759 9.28131953706463
C 1.49357265502225 0.36248822571254 5.52279376745011
H 0.79718079553733 -0.47938014677465 5.55569940957710
C 3.12799006608019 5.72190027703301 10.55365328252599
H 2.27657172961149 6.30836440060736 10.90888196768749
C 4.92566983632107 4.16287622029426 10.97154432355486
H 5.48701727451548 3.52076743484676 11.65536848125142
C 3.83458154518277 4.90184142603453 11.43988274900321
H 3.53690683844226 4.84056926303791 12.48982548470864
B 3.86316387807256 5.06374626894101 6.14834427692571
H 3.74729035221143 6.21883464767549 5.31618199218984
B 4.36816770466515 4.67454387434403 4.07599355653117
H 3.53715976476131 4.62205365234266 3.21703908665655
B 6.59101213506872 5.30843951848382 6.84634919272045
H 7.40656662353729 5.38139728526526 7.71924965251210
B 5.36333832858236 6.57764814632207 6.56229891677846
H 5.09947788885956 7.60610622144781 7.11348131062546
B 5.68605876931870 3.57790745867523 4.58594088080105
H 5.92894181671082 2.55122615286185 4.02103430812461
B 4.88411578770043 6.41931016743372 4.70382036924402
H 4.53729286017814 7.39446674783871 4.09522936629822
B 6.55339982927944 6.27607253138046 5.34169635420035
H 7.33236821569397 7.15592430659574 5.10052559299584
B 5.68758429309729 3.75983962757881 6.41953829366690
H 5.88428932819903 2.78615130371145 7.08391279433759
B 6.00589568540915 5.22724960883191 3.97347636416675
H 6.44296901478526 5.45385231616873 2.87952295373763
B 6.96540294219748 4.52341214265005 5.32399803082205
H 8.09336923448201 4.15309381396272 5.15529285123215
H 2.72072054988979 5.25552728172797 6.46042820956285
B11-protonated diphenyl-o-carboranyl radical (S = 1/2)
C 2.12719743086528 -0.00459890670963 2.44756130414884
C -2.46084397072920 1.16865534978494 3.12105795199441
H -2.16728166971370 2.12777907320178 2.68961555002551
C -2.03720517472339 -0.03302254890097 2.51427511176634
C -2.43909424216150 -1.25342553123013 3.09859199173886
H -2.12856822470156 -2.19887681627333 2.64906108640667
C -3.23701958693823 -1.26909545882288 4.24403971597485
H -3.53844429073385 -2.22679203348538 4.67730183109058
C 1.25371902079007 -0.00019141907180 1.25000965308862
C -1.20260873504189 -0.01530799675246 1.28918064523716
C -3.25752654097799 1.14847487822509 4.26780992170291
H -3.57496041546913 2.09232506263526 4.71960227495027
C 2.55715931158904 1.20382413750019 3.03611535207549
H 2.23691878433820 2.15793479109501 2.61262881460841
C 2.56275589869916 -1.21851230423707 3.02120121495782
H 2.24749607434895 -2.16866112432826 2.58510232271297
C -3.64946701180220 -0.06924656613657 4.83632265604641
H -4.27239165816491 -0.08340484156708 5.73472069927535
C 3.39400056606338 1.19649540545417 4.15401678300530
H 3.71595582630920 2.14535866466012 4.59189098643202
C 3.40080232690484 -1.22132037004116 4.13763242040067
H 3.72844404550409 -2.17402865049806 4.56274136338946
C 3.82012838776554 -0.01480984575682 4.71142110902910
H 4.47464884787233 -0.01886459931915 5.58717820032588
B 0.01094181883291 1.20636106202917 1.01495550070465
H 0.01698144877864 2.15427507825083 1.74352387370872
B -1.50296179313275 0.90884025161339 0.00300085344825
H -2.48482386018716 1.59366060229766 -0.02030746645533
B 1.53241467940038 -0.87625203861470 -0.10002630937586
H 2.51026416622725 -1.56744530056728 -0.13127902080710
B 1.49637805496151 0.93128236911002 -0.04220792334283
H 2.46558245449172 1.63224927666768 -0.09557697428345
B -1.50952253355072 -0.89911519597581 -0.04934848563712
H -2.47600512976455 -1.60678983649804 -0.04755278013782
B -0.01939221847060 1.45043430918331 -0.82031403517245
H -0.03489444192796 2.50711854405875 -1.38941501470653
B 0.93114898867873 0.07647419533079 -1.49307102115284
H 1.53161965695808 0.10514512466573 -2.52997361740270
B 0.03051607912890 -1.14793225799408 1.04687482213963
H 0.04667630445000 -2.14052109258045 1.71277480329107
B -0.96901509381188 0.06128577891747 -1.46321148463922
H -1.60183313817954 0.08023667992527 -2.48085081906624
B 0.00445096413454 -1.49434545721644 -0.78397236837490
H 0.00258959047208 -2.55800771911649 -1.33583408252816
H -0.02058620238211 -0.83197174291259 -2.02270471359375
# # # # # # # # A Z O A R E N E S # # # # # # # #
azobenzene (S = 0)
N -4.66413111415400 2.98965967910612 -0.06526628303248
N -3.62415882360860 2.29020176648313 -0.06280818857948
C -2.39859014630831 2.99678700931185 -0.06338921434394
C -5.88969982675366 2.28307443700060 -0.06464924913413
C -7.05041502688090 3.07650684737389 -0.06784103087048
C -8.31241142496695 2.47762485137312 -0.06759027989260
C -8.42144669410285 1.08275285652287 -0.06410551109177
C -7.26413566266272 0.28741233062329 -0.06087705379041
C -6.00225842823165 0.87742519706077 -0.06112158699319
C -2.28603196539576 4.40243731621343 -0.06646762468537
C -1.02415485107563 4.99245050586774 -0.06670263878469
C 0.13315661993184 4.19710901867754 -0.06391175827351
C 0.02412185608214 2.80223594425388 -0.06086240124779
C -1.23787446553011 2.20335369443058 -0.06060678746106
H -6.93803749947049 4.16358526339089 -0.07051400629269
H -5.09533037871579 0.27089227152957 -0.05861729703999
H -7.35316759111661 -0.80261046057136 -0.05815323180021
H -9.21138222127920 3.09960255244804 -0.07011275789273
H -9.40756349412140 0.61039846567118 -0.06388541107321
H -3.19296056444468 5.00897081515743 -0.06862203296457
H 0.92309307675051 2.18025756822227 -0.05867514441529
H -1.35025138784940 1.11627449039179 -0.05825388795280
H -0.93512344900284 6.08247420387485 -0.06906783933091
H 1.11927346290711 4.66946337558650 -0.06411878305669
azobenzene anion (S = 1/2)
N -4.68961750090961 3.01637204934164 -0.06547824715268
N -3.59867353286352 2.26349128209292 -0.06277753963246
C -2.41148368107242 2.95504493766699 -0.06332886620551
C -5.87680705595291 2.32481773372506 -0.06481290346756
C -7.08238174596619 3.08570819031171 -0.06785001980556
C -8.33170500582206 2.47249530966057 -0.06749127938044
C -8.44317796141002 1.06995536814784 -0.06401348479538
C -7.26760405119648 0.30110707488404 -0.06097012487085
C -6.01002781409434 0.90251305604216 -0.06129771619744
C -2.27826150595671 4.37735026624738 -0.06650542380691
C -1.02068473726472 4.97875524126736 -0.06671894564105
C 0.15488856667466 4.20990528516424 -0.06388673350085
C 0.04341429939535 2.80736465833115 -0.06074249158973
C -1.20590948258738 2.19415283023265 -0.06049647029067
H -6.99364772688448 4.17666474366732 -0.07051078912443
H -5.10088556827035 0.29996221648899 -0.05888513981365
H -7.33774102064577 -0.79236337372509 -0.05828299069863
H -9.23532044029009 3.09090267367010 -0.06992256786375
H -9.42482897227699 0.58832131978878 -0.06373135655891
H -3.18740315363609 4.97990274069713 -0.06873586646294
H 0.94702926244459 2.18895592682656 -0.05848068526421
H -1.29464427392911 1.10319575128850 -0.05808805755872
H -0.95054695306656 6.07222629638928 -0.06913949727736
H 1.13654005558124 4.69153842179271 -0.06407280304032
1,2-diphenylhydrazinyl radical (S = 1/2)
N -4.66733592955977 2.93850754320977 -0.05318826596358
N -3.52627159569143 2.27130798219162 -0.05729067707371
C -2.35430814139423 2.98589118121088 -0.05629941816050
C -5.90294091471658 2.29631457148091 -0.05412885148594
C -7.07307954761274 3.08432024283724 -0.04818962560420
C -8.32606663700077 2.47224779762486 -0.04879644085308
C -8.43732631270326 1.07487360214103 -0.05532848574667
C -7.27283747659780 0.29572559437533 -0.06126405479621
C -6.01006118953482 0.89074358961108 -0.06078549391314
C -2.22469111482620 4.40408442781738 -0.05245858264469
C -0.96180411516397 4.99566280309554 -0.05194038259449
C 0.20317467416867 4.21558914469181 -0.05515166886272
C 0.09069328445830 2.81524088849342 -0.05904228450148
C -1.16069066841042 2.21036099581201 -0.05963089807121
H -6.98776693744799 4.17516655393293 -0.04304351997363
H -5.10379232263109 0.28500894305200 -0.06547110177498
H -7.34665761037883 -0.79569921176654 -0.06636729913672
H -9.22549765696464 3.09433407005713 -0.04408013328275
H -9.42110063390952 0.59866999616985 -0.05574983557560
H -3.10109644842365 5.05624984568724 -0.05011435290062
H 0.99084534848346 2.19391892185131 -0.06163707856789
H -1.25872924334542 1.12168309458702 -0.06262201539259
H -0.88536069059876 6.08701500754620 -0.04905298605697
H 1.18662220461752 4.69261493643193 -0.05470982744339
H -4.69008032481602 3.96087747785805 -0.04820671962324
1,2-bis(4-bromophenyl)diazene (S = 0)
N -4.74568626412429 2.91381356988099 0.07475213329920
N -3.71628251967843 2.19878477694688 0.03510355910694
C -2.48530532136438 2.88819288347537 -0.01386521030297
C -5.97666618859993 2.22438261924063 0.12339553795969
C -7.12802896631818 3.02887596188474 0.16581519309511
C -8.39835389587897 2.45324028017403 0.21406699118848
C -8.50767795864472 1.05932837306600 0.21977891542199
C -7.37059417385760 0.23772725257977 0.17891166864679
C -6.10822373928396 0.82079391670796 0.13084226717615
C -2.35384199196941 4.29176505463561 -0.02515121639241
C -1.09145381427588 4.87478743039977 -0.07331838668364
C 0.04574292390173 4.05316178934851 -0.11036358327894
C -0.06348809388080 2.65926331276563 -0.10090569774250
C -1.33383563703492 2.08367169338423 -0.05275395971221
H -7.01074359623883 4.11513802996915 0.15973633879742
H -5.21299123557369 0.19822134733123 0.09845344595666
H -7.47224172193587 -0.84955384513336 0.18420534515826
H -9.28755689442067 3.08563597095749 0.24626201424871
Br -10.23714769550831 0.25269485010374 0.28277489265691
H -3.24915553169863 4.91437071163651 0.00420982945524
H 0.82580197742637 2.02684823339764 -0.13018847766493
H -1.45105743263732 0.99742216832160 -0.04389762981361
H -0.98988083003196 5.96205497955623 -0.08170705565524
Br 1.77522860162869 4.85974863936962 -0.17351691492109
1,2-bis(4-bromophenyl)diazene anion (S = 1/2)
N -4.77004351776549 2.94032875118516 0.07745379936852
N -3.69188286267396 2.17240864079777 0.03562954814210
C -2.49845517030237 2.84690393033581 -0.01257471829716
C -5.96350430489394 2.26576145869295 0.12393708609778
C -7.15854447125813 3.04033248769546 0.16776085326229
C -8.41710850323243 2.45054611318884 0.21434477025754
C -8.52500822270198 1.05018572400163 0.21932093080543
C -7.37331354989569 0.25159946175189 0.17840426227313
C -6.11462798114450 0.84562143617253 0.13183370642685
C -2.34736634572914 4.26701427467066 -0.02552253070063
C -1.08868123019331 4.86090339331933 -0.07383850492170
C 0.06305369772272 4.06221942017056 -0.11155747108889
C -0.04480804539366 2.66188142578285 -0.10166458802543
C -1.30336945560557 2.07222962914013 -0.05341918827172
H -7.06308705475444 4.13021629914047 0.16331772366561
H -5.21671701010729 0.22777810205132 0.09996138217479
H -7.46124462982397 -0.83822548898050 0.18244243328963
H -9.31319555464415 3.07502240192497 0.24676633921565
Br -10.25755842888574 0.22589742857835 0.28138860999356
H -3.24527406654286 4.88500343751640 0.00360724962079
H 0.85130429775968 2.03731809808384 -0.13162625291468
H -1.39879830564200 0.98236559971110 -0.04523520636363
H -1.00079445897386 5.95070873734488 -0.08187892541815
Br 1.79558517468211 4.88634923772359 -0.17621130859167
1,2-bis(4-bromophenyl)diazenyl radical (S = 1/2)
N -4.66968795440780 2.94910849014719 -0.05336197468930
N -3.53201806593483 2.27758483833848 -0.05736020839195
C -2.35823899432685 2.98276345813568 -0.05631036971615
C -5.90373365757698 2.30887485889320 -0.05421022113069
C -7.07500274668417 3.09389816921789 -0.04848297859690
C -8.33003586324509 2.48892840947645 -0.04893740644082
C -8.42289710299142 1.09171483265424 -0.05516474581907
C -7.26880849466003 0.30032806860727 -0.06093016057643
C -6.01167622216367 0.90386581180338 -0.06050760311252
C -2.21607760173898 4.39983091444411 -0.05218691076437
C -0.95410488312689 4.98938312737501 -0.05163015861055
C 0.19426475959340 4.18743940742869 -0.05514738148561
C 0.08872611399763 2.78757281977053 -0.05932481298305
C -1.16925041620013 2.20048825275231 -0.05989768700653
H -6.99707873152891 4.18494132614253 -0.04357805069952
H -5.10845956098682 0.29393297339771 -0.06502875293315
H -7.34291023659222 -0.78926112051544 -0.06579989474924
H -9.22902797562315 3.10864576345020 -0.04440185586199
Br -10.14442779256508 0.25597861084965 -0.05590010030494
H -3.08375246388109 5.06300603487243 -0.04957778904938
H 0.98340330928315 2.16140597479766 -0.06210740355735
H -1.26850589412929 1.11227231924791 -0.06310514126464
H -0.86818969397964 6.07821875975368 -0.04850796261700
Br 1.92013997140093 5.00808974447084 -0.05427084699500
H -4.69100980193204 3.97177815448837 -0.04865958264385
1,2-bis(4-methylphenyl)diazene (S = 0)
N -4.74878823018482 2.91385055857110 0.07680557064360
N -3.71528425456587 2.20250504417476 0.03633548858577
C -2.48505862967423 2.89323060156771 -0.01330990054770
C -5.97883459126454 2.22346563731659 0.12372738457782
C -7.13314407618912 3.02177414459969 0.17710170591319
C -8.39938729427601 2.43497149098585 0.22549702460594
C -8.54876268488839 1.03861610506416 0.22101425387672
C -7.38071178279412 0.24570786292044 0.16692037220096
C -6.11553001073566 0.81859490675120 0.11920769606460
C -2.34839899026519 4.29515271893097 -0.03672538278032
C -1.08012498221370 4.86822676768794 -0.08514145840766
C 0.08578489218566 4.07628345732779 -0.11161844533571
C -0.06419241181138 2.67714960709257 -0.08891424574645
C -1.32828175024804 2.09265915888973 -0.04116046009137
H -7.01628319335826 4.10854324225504 0.17992886883315
H -5.21992107990698 0.19669850547626 0.07754702903462
H -7.47683563209588 -0.84460779114933 0.16236528037480
H -9.28751397828032 3.07189483504046 0.26720316486601
C -9.90782313914994 0.39143069046856 0.27142794582550
H -3.24347873269281 4.91887714817789 -0.01707790286889
H 0.82470927921094 2.03959356038350 -0.10918838742871
H -1.44643331629898 1.00612043592697 -0.02360573517360
H -0.98452182379015 5.95807670671886 -0.10311297960167
C 1.45538081847126 4.70155789694882 -0.16261526431515
H -10.71308409121110 1.13999592432653 0.31163352681573
H -10.00431961358978 -0.26328476633510 1.15473711075314
H -10.07742795160840 -0.24662729170515 -0.61308575215326
H 1.39974599639194 5.80017788389928 -0.17893812166498
H 2.00980440881230 4.37371260447985 -1.05877381752884
H 2.06188684602162 4.40307235320705 0.70983543067274
1,2-bis(4-methylphenyl)diazene anion (S = 1/2)
N -4.77175762442940 2.94240820586075 0.09129463930758
N -3.69083427686488 2.17452309545245 0.04791411716516
C -2.49587237297177 2.85071451096758 -0.00644082872234
C -5.96764832659113 2.26680760544149 0.13317154289301
C -7.16478385969760 3.03462322385208 0.18802645430730
C -8.42019083051659 2.43267230434441 0.23004799224748
C -8.57034007969634 1.03040413524204 0.21980580253363
C -7.38766173371145 0.26259217363442 0.16665637952780
C -6.12465019622609 0.84696772579926 0.12490339785495
C -2.33700175161891 4.26776758246072 -0.03825723968774
C -1.06960972895172 4.84923995723561 -0.09062161779274
C 0.10918558495207 4.08017392010937 -0.11614385319948
C -0.04351884721166 2.67494922065379 -0.08798369839547
C -1.29786878791890 2.07859751612254 -0.03562885907653
H -7.07011466600464 4.12523701372449 0.19599835624644
H -5.22660507954812 0.22914277223833 0.08369699826032
H -7.46639486649232 -0.83122764661779 0.15729752718898
H -9.31386515063405 3.06513846659884 0.27173074610792
C -9.92862813901951 0.37238242514081 0.26218454505544
H -3.23289094534285 4.88976438941157 -0.02077158128372
H 0.84930822816109 2.03966507888025 -0.10754248577618
H -1.39621386533529 0.98841624654120 -0.01401109215835
H -0.98870649687724 5.94240543891204 -0.11259931623393
C 1.47717291488368 4.71599626473858 -0.17030181128072
H -10.73705921297046 1.11935250239230 0.30536415303979
H -10.04065906233271 -0.28799414059606 1.14115020327955
H -10.10920588901704 -0.25919941038300 -0.62656526506349
H 1.40977451601977 5.81534736277725 -0.18695143065898
H 2.04230256986314 4.40506416921350 -1.06772165605781
H 2.09750797610096 4.43548788985113 0.70031788037212
1,2-bis(4-methylphenyl)diazenyl radical (S = 1/2)
N -4.66424988588758 2.93634060365752 -0.05318621314628
N -3.52437785854299 2.26429584546615 -0.05722483383102
C -2.35141948870992 2.97570472172329 -0.05623084837555
C -5.90207027993414 2.29837947192430 -0.05415951310310
C -7.07292263689058 3.08550956680796 -0.04833324420392
C -8.32564879236513 2.47773199309856 -0.04893078964194
C -8.46593224905439 1.07568359378784 -0.05532268506719
C -7.28877310758335 0.30826096712736 -0.06116691760263
C -6.02181228068569 0.89624854411690 -0.06073519050346
C -2.21383296275741 4.39369645247106 -0.05228811692763
C -0.95202726460298 4.98155053617760 -0.05183173739899
C 0.23124490932213 4.21548848880901 -0.05518095260062
C 0.09474056432009 2.81279485786498 -0.05910947308962
C -1.15624567729154 2.20630216290323 -0.05964572743498
H -6.98873031228321 4.17664398295764 -0.04325845632053
H -5.12196251367580 0.28080195573910 -0.06541272548201
H -7.36232545059441 -0.78373343931658 -0.06622916585212
H -9.22033335427991 3.10823082985589 -0.04427410017301
C -9.83103241245675 0.43305824391446 -0.05576655963579
H -3.08689311827058 5.05065367382148 -0.04980033885457
H 0.99223105118712 2.18661718126176 -0.06180906568888
H -1.24828764564562 1.11694765884572 -0.06269757530781
H -0.87938337407498 6.07405069240477 -0.04885518728590
C 1.58405176947218 4.88106631360150 -0.05465078469029
H -4.68235757550139 3.95846244138770 -0.04829434530587
H -9.75884494183887 -0.66528742506195 -0.06105934088153
H -10.42103314828203 0.73587999824561 -0.93841437043636
H -10.41767413179712 0.72753942148581 0.83193301770448
H 2.39835029220433 4.14056143995976 -0.05757027234408
H 1.71705911928504 5.52557975066949 0.83200159416141
H 1.71526275721554 5.53061947429210 -0.93788608068021
1,2-bis(4-methoxyphenyl)diazene (S = 0)
N -4.74488494238050 2.94718356460173 0.07232261672564
N -3.70841533979047 2.23484342885290 0.03092514175491
C -2.48042202440568 2.91955591031019 -0.01852595926620
C -5.97125325107576 2.26115899846753 0.12251224519079
C -7.12896902967423 3.05586723544449 0.16300295399120
C -8.40212167717123 2.48580679476140 0.21283046347491
C -8.53253949850138 1.08530291535649 0.22305760719807
C -7.37100900063333 0.27807414143905 0.18399893705583
C -6.11244841653583 0.85336001926059 0.13460446063390
C -2.33545136085399 4.32112459565956 -0.02961113589453
C -1.07395976115373 4.90807904027852 -0.07687643343809
C 0.08078766531983 4.09717548551563 -0.11435515016980
C -0.05770467208072 2.69418138006791 -0.10568740878106
C -1.32027758770302 2.11874850091069 -0.05849714839248
H -7.01266307707527 4.14273447160213 0.15410497246986
H -5.21822409582123 0.22885780398501 0.10461107636304
H -7.49315405377452 -0.80812981373073 0.19349381770181
H -9.27970398452003 3.13213710776479 0.24309152024306
O -9.70772652047467 0.42724583157393 0.26840394156530
H -3.22932176337858 4.94641576596548 -0.00037117304215
H 0.84383762428682 2.07778895532734 -0.13588030589797
H -1.43693058117510 1.03196230257613 -0.05053028643627
H -0.98982436694160 5.99553974152990 -0.08427220967801
O 1.34106300778735 4.57296803116747 -0.15891985969187
C -10.92383818030549 1.16186187627921 0.30610994099724
C 1.56489626642353 5.97658314507080 -0.16395577624711
H -11.73279454695619 0.41927935356628 0.33591992210345
H -11.04542965541492 1.79089386310291 -0.59238411291178
H -10.98608750959282 1.79790758791521 1.20585479681682
H 2.65409107616064 6.11545879395870 -0.19744681563814
H 1.16933478865595 6.45391119747744 0.74903310903049
H 1.11405446875621 6.45676197394127 -1.04946374783084
1,2-bis(4-methoxyphenyl)diazene anion (S = 1/2)
N -4.76453250698690 2.97948896722442 0.05457492129149
N -3.68508833713948 2.20569264514943 0.01184280035517
C -2.48729010904566 2.87959091323647 -0.03357833386423
C -5.96217081277737 2.30611894323007 0.11432466278301
C -7.15970429364240 3.07093577824634 0.14230328545102
C -8.42451923030533 2.48275694336884 0.20032761976377
C -8.55007967605130 1.08055469620918 0.23427149036961
C -7.37872233185746 0.29833199661741 0.21096170636613
C -6.11957810858043 0.88591013541320 0.15362081356007
C -2.32215865027214 4.29429842471699 -0.03177799044011
C -1.05628646451791 4.88972956066115 -0.07436029045246
C 0.10420135745889 4.09944074375110 -0.12211941711358
C -0.03442278000699 2.69414067480261 -0.12799371935871
C -1.29036205294501 2.10559540613335 -0.08500291642001
H -7.06685937249440 4.16133077524582 0.11546131910090
H -5.22207320349018 0.26635043684429 0.13781349985775
H -7.48409694769096 -0.79102576459209 0.23954590357303
H -9.30798939594482 3.12377287334465 0.21859010557322
O -9.73722895239454 0.40384644302388 0.28950565300672
H -3.21641492181550 4.91758479852549 0.00575511488193
H 0.87102239944422 2.08129709722922 -0.16624411761931
H -1.38892826023098 1.01538727345450 -0.08853442293438
H -0.98479042455799 5.97967962768926 -0.06930487190669
O 1.38166725336426 4.58525845944184 -0.16417849545976
C -10.94159901673192 1.14007078677670 0.31141076574038
C 1.57902159674872 5.98288609508301 -0.14458967168563
H -11.76051257877633 0.40705165105185 0.35184955517895
H -11.06713502431193 1.75962953117975 -0.59587864094555
H -11.01226068499896 1.79678130928236 1.19836798161563
H 2.66543075891127 6.15071358463845 -0.17867317114340
H 1.17878343641761 6.44639278886202 0.77631511548349
H 1.11758733522197 6.48104640415837 -1.01750625460843
1,2-bis(4-methoxyphenyl)diazenyl radical (S = 1/2)
N -4.67206782634584 2.95146305271526 -0.05279364341125
N -3.53002889009381 2.27863638450336 -0.05656401049572
C -2.35917217407952 2.99239560393475 -0.05583778730552
C -5.90996035933106 2.31168035949031 -0.05382874244363
C -7.08436816860616 3.09591437389917 -0.04756983159477
C -8.33553879459456 2.49247609446333 -0.04822226375176
C -8.45814699621520 1.08848439502175 -0.05515888628636
C -7.29189000720853 0.30538360748530 -0.06150436680114
C -6.03096516026277 0.91131021721553 -0.06090612183055
C -2.22320276575421 4.41238588224295 -0.05271339126411
C -0.96828534065823 5.00712129877607 -0.05253888826593
C 0.20845025650407 4.23086174004807 -0.05539053053791
C 0.09693277985621 2.82587055370265 -0.05845289400026
C -1.16039712581087 2.23009764644962 -0.05868591926911
H -7.00540843194609 4.18730458450906 -0.04207750067218
H -5.13033838378458 0.29695577195277 -0.06595326355016
H -7.35077800140299 -0.78391252520350 -0.06700063420411
H -9.24463429610428 3.09900817971427 -0.04329954721671
O -9.72247196158061 0.59318007430304 -0.05514821590850
H -3.09618231430897 5.06923354098789 -0.05067058659482
H 0.98577239628790 2.19346115234203 -0.06068415851277
H -1.24832387369054 1.14042375748841 -0.06108530922887
H -0.87289930837455 6.09627510804864 -0.05026964418607
O 1.37984856113464 4.91239696761357 -0.05502845741081
H -4.69127103083325 3.97294644798635 -0.04779172410853
C 2.60250565701444 4.19433282924527 -0.05773643915941
H 3.40497572241000 4.94517415241891 -0.05689111241772
H 2.70517493623366 3.56339522503764 -0.95822342885010
H 2.70687360278493 3.55954749333430 0.83984545291791
C -9.91347970441621 -0.81046364808281 -0.06203261867880
H -10.99962938079105 -0.97871238774560 -0.06045875409274
H -9.47773429693499 -1.28912895663345 0.83324101375330
H -9.48177931909693 -1.27975897726494 -0.96419779462090
1,2-bis(4-chlorophenyl)diazene (S = 0)
C -4.66382212849056 1.98429382461061 0.02316065421164
C -4.62803310235135 0.58656537860852 0.00369361621890
C -3.45962322323439 2.68833839824905 0.02644823779304
C -2.22991408791393 2.00771542095759 0.01051131379786
C -2.21558915152770 0.59795840803145 -0.00901210398911
C -3.41104434841782 -0.11248378370325 -0.01241626886103
Cl -6.12919039801674 -0.31420154349376 -0.00092563706800
N -1.07600168078161 2.82025226742141 0.01577483298532
N 0.02288156804243 2.21582729193302 0.00130290778629
C 1.17679394486844 3.02836410394485 0.00656910117578
C 1.16246824659804 4.43812294984541 0.02596310980772
C 2.35792366856573 5.14856469476328 0.02939660459279
C 3.57491326872207 4.44951333253593 0.01344731700395
C 3.61070293090921 3.05178329725704 -0.00590259813985
C 2.40650386540512 2.34773919573653 -0.00922664053989
Cl 5.07607095442495 5.35027934469093 0.01811528430960
H -5.61917495308054 2.51219297460505 0.03562048013471
H -3.45417058405051 3.78081394609105 0.04149041244429
H -1.25949137902108 0.07282892443354 -0.02139035477067
H -3.40846797821601 -1.20428943875869 -0.02746758844830
H 0.20636988955501 4.96325414398636 0.03821747279683
H 2.35534642072611 6.24037171859596 0.04434564062556
H 4.56605654265850 2.52388272200660 -0.01824426045516
H 2.40105171462666 1.25526242765150 -0.02418153341228
1,2-bis(4-chlorophenyl)diazene anion (S = 1/2)
C -4.68148488754603 1.97978733178246 0.02320282446671
C -4.64244566429179 0.57612116182356 0.00357655012655
C -3.49060373660567 2.69748957916504 0.02674903171685
C -2.22093442816664 2.05135333157312 0.01120050933739
C -2.22269461226991 0.62346361730777 -0.00856798865836
C -3.41348958305225 -0.09822564473620 -0.01210167106669
Cl -6.14813119045815 -0.34271517233858 -0.00141522414231
N -1.10218014635258 2.84525890290314 0.01616038153905
N 0.04906104367727 2.19081929915997 0.00096861246958
C 1.16781495957643 2.98472542817723 0.00591977449575
C 1.16957423647970 4.41261540711116 0.02566514894492
C 2.36036900234858 5.13430512126643 0.02918583102598
C 3.58932529329246 4.45995840383035 0.01351835674733
C 3.62836528372774 3.05629189774374 -0.00608228088086
C 2.43748439890923 2.33858922475133 -0.00961624803646
Cl 5.09501039648274 5.37879550236093 0.01848963906412
H -5.64229719999314 2.50023856904848 0.03548005240357
H -3.50798095136910 3.79125195555853 0.04175591390503
H -1.26354443216658 0.10468466733399 -0.02093795870264
H -3.39523962971806 -1.19137046359949 -0.02712975344496
H 0.21042394605366 4.93139429547763 0.03802622165098
H 2.34211868744841 6.22745018677893 0.04419517051875
H 4.58917785172240 2.53584084675332 -0.01834940846326
H 2.45486136227129 1.24482655076715 -0.02460348501703
1,2-bis(4-chlorophenyl)diazenyl radical (S = 1/2)
C -4.71496659824399 1.96198296442188 0.02989181161310
C -4.66701467448813 0.56298099179702 0.00365291645210
C -3.52712054767789 2.68958028637421 0.03367891927533
C -2.28317189091032 2.02682426193895 0.01127842571962
C -2.24964710648738 0.61814046703568 -0.01516647169975
C -3.43943373515870 -0.10842779915466 -0.01875536797844
Cl -6.16230841814093 -0.35860844941651 -0.00135162501615
N -1.11764177121836 2.78579430412428 0.01609088372930
N 0.07795145681755 2.22332532403789 0.00134578177745
C 1.18198019257726 3.03251369789038 0.00616457498619
C 1.19271619675650 4.45624688163571 0.01873550580893
C 2.39476388703936 5.15924143945943 0.02273836911113
C 3.61183210985233 4.46626723926459 0.01427367580665
C 3.63618526338280 3.06272602726464 0.00106387352863
C 2.43801465996258 2.36254956903659 -0.00306221298875
Cl 5.11973831296454 5.36196595775437 0.01997326544951
H -5.67575574017360 2.48041986924993 0.04750636054969
H -3.55888551991888 3.78252473488744 0.05435957194787
H -1.28868270876196 0.10410667503789 -0.03272201556017
H -3.41218763099097 -1.19994670171289 -0.03906671617212
H 0.26718190976486 5.03572662127097 0.02431391243105
H 2.38845411266371 6.25132793411266 0.03211307746755
H 4.58930550508222 2.52977615996961 -0.00588893965854
H 2.43805895478327 1.26986958164148 -0.01315529176594
H -1.23651621947586 3.80145196207845 0.03732771518576
diethyl 4,4'92-(diazene-1,2-diiyl)-dibenzoate (S = 0)
C -4.66463010466346 1.90937341651627 -0.02496951350395
C -4.64141881360705 0.50584382625109 -0.00456243685044
C -3.47159660629880 2.62835652830099 -0.02282051274869
C -2.23885711118067 1.95251844933121 -0.00004531288667
C -2.21219970684978 0.54309296558170 0.02073027548765
C -3.40503500425800 -0.17038458907527 0.01831051865550
C -5.94903690570278 -0.22329552171672 -0.00783434323894
N -1.08896646341449 2.77461280458271 -0.00011026290072
N 0.01223269483325 2.17619937905028 0.02031605423576
C 1.16212325989116 2.99829313411279 0.02025963331584
C 1.13546666576977 4.40771969609304 -0.00044622939227
C 2.32830295627188 5.12119571733127 0.00197535155050
C 3.56468650024869 4.44496466641093 0.02478270381622
C 3.58789702198656 3.04143417996891 0.04512281425833
C 2.39486267700446 2.32245267120182 0.04297372717863
C 4.87230563581959 5.17410166114380 0.02805916248430
H -5.62641097337064 2.42556417488443 -0.04261211272843
H -3.46954549779439 3.72069050779191 -0.03865190432896
H -1.25144910717626 0.02718334812586 0.03855750579615
H -3.38716106977896 -1.26104177509867 0.03433235050608
H 0.17471607293441 4.92363134304190 -0.01821786142594
H 2.31043000265561 6.21185377918241 -0.01398879544222
H 4.54967777477907 2.52524164605533 0.06271861254876
H 2.39281078155284 1.23011802270057 0.05875774228835
O 5.95408337010078 4.62337651262409 0.04423023345291
O 4.72012620412820 6.50320810976116 0.01114137874735
O -7.03081458722726 0.32742577077689 -0.02413544279705
O -5.79685361972310 -1.55240250063073 0.00900168302263
C 5.91765746729636 7.31121190744610 0.01300205315096
C 5.50441215989143 8.76549780935977 -0.00726334767075
H 6.52460480355409 7.04497019065719 -0.86745800781197
H 6.50818298966113 7.06503826957127 0.91032860745627
H 4.91828954163182 9.00087319298466 -0.91012937312958
H 6.40344911601068 9.40226427559375 -0.00617732986928
H 4.90177889158436 9.02113767916797 0.87906724173889
C -6.99438141673874 -2.36041119145124 0.00701092372935
C -6.58113135860176 -3.81469677345610 0.02720507208622
H -7.58485026442899 -2.11418056425899 -0.89033734906158
H -7.60138655595982 -2.09423057136692 0.88744958952198
H -5.97843658321095 -4.07027329934383 -0.85910192487331
H -7.48016558178671 -4.45146690462364 0.02601398078559
H -5.99506925583349 -4.05013194457999 0.93009484484649
diethyl 4,4'92-(diazene-1,2-diiyl)-dibenzoate anion (S = 1/2)
C -4.67757672322655 1.92018272430006 -0.02601516187965
C -4.66239182290702 0.50472244553711 -0.00341821137851
C -3.49843481230372 2.64489654367532 -0.02459914117170
C -2.22716212451555 1.99767253621273 -0.00033063364497
C -2.22196675159494 0.56827609938253 0.02300059308754
C -3.40750866878029 -0.14920832138215 0.02099870848111
C -5.94729165927399 -0.22212606251802 -0.00667628396931
N -1.11447427702854 2.79516227242502 -0.00115714188060
N 0.03774531978914 2.15564435256271 0.02124937354023
C 1.15043358141101 2.95313392723611 0.02042119302863
C 1.14523869823332 4.38253039950008 -0.00291164913907
C 2.33078088232343 5.10001436485697 -0.00091362086021
C 3.58566400482209 4.44608312971163 0.02349974455022
C 3.60084828034776 3.03062299883433 0.04610084921470
C 2.42170607950635 2.30590960883813 0.04468895012713
C 4.87056387400529 5.17293158397698 0.02675042799552
H -5.64221854581243 2.43337434539889 -0.04495212686867
H -3.51308294848619 3.73847447904298 -0.04228301819594
H -1.26006451731434 0.05506367355909 0.04242990101928
H -3.37759003850423 -1.24097125481535 0.03885209805291
H 0.18333666217053 4.89574300960880 -0.02233930518582
H 2.30086261354448 6.19177719597495 -0.01876821231464
H 4.56548983711099 2.51743080091263 0.06503660826262
H 2.43635349123155 1.21233169938062 0.06237494007322
O 5.96991682515378 4.64459951161189 0.04295220002476
O 4.71733538954835 6.51529024781847 0.00980921061790
O -7.04664493756794 0.30620653380311 -0.02284508464245
O -5.79406383008544 -1.56448460384800 0.01029928524634
C 5.91223726231423 7.31433436822637 0.01208566728124
C 5.50645030977999 8.77214254874932 -0.00496475343856
H 6.52338824188334 7.05338272147698 -0.86807131113414
H 6.50865325323981 7.07011299822131 0.90702052855631
H 4.91894138619544 9.01149047656187 -0.90615505995874
H 6.40663023071259 9.40762775401798 -0.00351320082860
H 4.90427969497238 9.02821512463457 0.88183713471150
C -6.98896602172155 -2.36352810172927 0.00806524138529
C -6.58317958203580 -3.82133580984922 0.02517500052398
H -7.58538737332728 -2.11934478989020 -0.88687661669576
H -7.60011171666343 -2.10253872064693 0.88821457776129
H -5.98101511695897 -4.07744678135126 -0.86161998518231
H -7.48335985141672 -4.45682062344070 0.02375674970780
H -5.99566459877094 -4.06064540657847 0.92637153512013
diethyl 4,4'92-(diazenyl-1,2-diiyl)-dibenzoate radical (S = 1/2)
C -4.71866565004864 1.89985659133684 -0.03280287843097
C -4.68683530591172 0.49233170025218 -0.00650456714504
C -3.54302636972711 2.63861647206349 -0.03172173195086
C -2.29548846366677 1.97822320176751 -0.00365190075600
C -2.25213470497313 0.56822585757735 0.02309527193578
C -3.43790328942782 -0.15781285810348 0.02126509457066
C -5.97786398399859 -0.24837870240702 -0.00920051921867
N -1.13755821100192 2.74330870877815 -0.00337456613884
N 0.06048512643757 2.19370260426594 0.01762160733740
C 1.15846151148137 3.00667138130981 0.01763633967927
C 1.16033368595654 4.43196581288630 0.00213083409019
C 2.35835572605663 5.13401181348007 0.00461797253177
C 3.59735767727191 4.46150080090191 0.02214538820298
C 3.60456311536310 3.05013399857045 0.03753415137525
C 2.41735270987341 2.33877037015161 0.03561298444458
C 4.89938311024798 5.18059902465732 0.02539837109547
H -5.68509146810926 2.40777057009289 -0.05457078266955
H -3.57517002195246 3.73145234176549 -0.05272756380913
H -1.28701218248734 0.06250505665857 0.04507839367777
H -3.39829724869700 -1.24803067046723 0.04196529885406
H 0.23009086984754 5.00364130653125 -0.01087743911744
H 2.33989680586591 6.22497296401085 -0.00706826210191
H 4.56295146727582 2.52670942116183 0.05123206240910
H 2.41777486921821 1.24623605133724 0.04762425423844
O 5.98393269428442 4.63037689343685 0.03726454808350
O 4.75562211225428 6.51580617416088 0.01322906976507
O -7.07133019024227 0.28297366968560 -0.02900263129288
O -5.81162221437972 -1.58048274113499 0.01200071520627
C 5.95755045039357 7.31241062550953 0.01523775438423
C 5.55707735914822 8.77083473298652 0.00143828752812
H 6.56257417491552 7.04682265219756 -0.86710719787148
H 6.55054699249190 7.06034521813637 0.90964410324789
H 4.97033842522622 9.01463598032489 -0.89889524073258
H 6.46103022124076 9.40071502405764 0.00279043684812
H 4.95821324359875 9.02820719479856 0.88993133284344
C -6.99972180554892 -2.39771717632106 0.01022420827679
C -6.57383171566373 -3.84879625897330 0.03428156705077
H -7.59335283299315 -2.16117602123286 -0.88797453366466
H -7.61259004301040 -2.13735956216178 0.88868347919474
H -5.96708196332744 -4.10076888223594 -0.85039949813797
H -7.46648490649883 -4.49458233071052 0.03336283255837
H -5.98626754347995 -4.07675548496608 0.93821976194909
H -1.26428223330346 3.75897647386280 -0.02372680834110
1,2-bis(4-tert-butylphenyl)diazene (S = 0)
C -4.61353071829179 1.90895513843966 0.00329089478903
C -4.62584293860663 0.50350363191008 -0.00656260646643
C -3.41247529983052 2.62353367797801 0.00565337180374
C -2.17979824653056 1.95420998664060 -0.00185941680219
C -2.17282565986785 0.54380130178886 -0.01171242013111
C -3.37323949763811 -0.15569114997331 -0.01382133201453
C -5.92555537869001 -0.32238895003793 -0.00964502977282
C -7.18235084133526 0.56559725618567 -0.00245456585817
H -7.23286512852760 1.20521440231307 0.89339738807102
H -8.08281740209323 -0.06958488454251 -0.00538940598533
H -7.23481396120140 1.21635988126533 -0.89012930436244
C -5.95867844164906 -1.22490569172813 1.24634583189782
C -5.96247780727754 -1.20948396610701 -1.27650865074464
H -5.93507657734391 -0.62305102144783 2.16992058685097
H -5.10677995201668 -1.92218963505148 1.27468185762905
H -6.88262464873861 -1.82707829088012 1.25869880609586
H -5.94244984038020 -0.59628051202439 -2.19268090704669
H -6.88607724943071 -1.81207927148552 -1.29308830458082
H -5.11016937842857 -1.90567909636188 -1.31626879621957
N -1.02711165418941 2.76836159763707 0.00116014171783
N 0.07472611922849 2.16662869153556 -0.00618476267479
C 1.22741180221968 2.98077915550519 -0.00311461494477
C 1.22044083895930 4.39118754786540 0.00678745691826
C 2.42085501815624 5.09067911445589 0.00895141026087
C 3.67345810102891 4.43148495232697 0.00165586104502
C 3.66114519447794 3.02603410737285 -0.00830105406233
C 2.46008923595172 2.31145596989239 -0.01068341729117
C 4.97317033157819 5.25737782736423 0.00474437287999
C 6.22996559703797 4.36939400075975 -0.00272543958920
C 5.01022358190683 6.14426380212839 1.27175225759499
C 5.00616138007911 6.16010232574334 -1.25109950453469
H 6.28252745522788 3.71848435126131 0.88483616245820
H 7.13043151578614 5.00457700224572 0.00021558289912
H 6.28038174573954 3.72992500092173 -0.89868825756487
H 4.98247902500156 5.55840005145576 -2.17477161982411
H 5.93009806470829 6.76228987333454 -1.26344032532338
H 4.15424958203741 6.85737891236888 -1.27923660873890
H 4.99027336093577 5.53090861031280 2.18782449019332
H 4.15792908814271 6.84046372486084 1.31170830134385
H 5.93383301516954 6.74684318724887 1.28834620936916
H -5.54883291138896 2.46921382371814 0.00921617888609
H -3.41271963677519 3.71663505618897 0.01332241880045
H -1.21828747711903 0.01513704976918 -0.01761840134848
H -3.33751289869511 -1.24790939778938 -0.02144540580887
H 0.26590375779650 4.91985321313025 0.01270202605252
H 2.38512882611979 6.18289726763197 0.01660814814824
H 4.59644698769333 2.46577516177958 -0.01428242927747
H 2.46033392106313 1.21835521209261 -0.01842717473768
1,2-bis(4-tert-butylphenyl)diazene anion (S = 1/2)
C -4.63529037769399 1.91463570633729 0.00608998175088
C -4.64955847373694 0.50288375865558 -0.00701944275809
C -3.44533012358704 2.64040477442886 0.00902119341901
C -2.17438646449386 2.00393659951476 -0.00090568458607
C -2.18811966482999 0.57672743285307 -0.01403195247852
C -3.38599961571084 -0.13192104692776 -0.01655153468038
C -5.94398297292791 -0.33453332429966 -0.00996584168218
C -7.20703682986400 0.54580711044380 -0.00442269348348
H -7.26081202065079 1.18720097987801 0.89024287715031
H -8.10690523901162 -0.09122489805034 -0.00762855137392
H -7.26123624775477 1.19707527402165 -0.89192795138295
C -5.98211432132171 -1.23907288746888 1.24452236688774
C -5.98500128636134 -1.22668087108000 -1.27321414123444
H -5.96822672425284 -0.63723592116909 2.16870700900830
H -5.12193010695180 -1.92652092069895 1.27873932484563
H -6.89895321536737 -1.85364841468329 1.25589865281486
H -5.97317775710159 -0.61577430699577 -2.19145891474307
H -6.90193336462253 -1.84100218322700 -1.28846004179953
H -5.12505353689227 -1.91387173162513 -1.31615257728111
N -1.05241269442904 2.79644659421720 0.00257549142550
N 0.10003685673744 2.13852472963310 -0.00735020826570
C 1.22200941162315 2.93103809167137 -0.00391041168427
C 1.23573653319864 4.35824839016503 0.00908615429979
C 2.43361277577007 5.06690255183889 0.01155865348414
C 3.69717444126629 4.43210327414766 0.00210329640392
C 3.68291336146930 3.02034997734039 -0.01086757284814
C 2.49295639266943 2.29457452290355 -0.01375378490666
C 4.99159440180447 5.26952747248336 0.00499497082290
C 6.25465302896737 4.38919402575357 -0.00048786890010
C 5.03260252885127 6.16176035753629 1.26818272925957
C 5.02972647747855 6.17398284095901 -1.24955484572898
H 6.30886861451694 3.73799676095435 0.88706837842713
H 7.15451733186001 5.02623219895577 0.00265807407814
H 6.30842084726521 3.74772933608814 -0.89510313979686
H 5.01585400082982 5.57208065827698 -2.17369720486234
H 5.94655923672040 6.78856653266454 -1.26096353208679
H 4.16953528045809 6.86141884794014 -1.28382601874489
H 5.02076799236714 5.55091755592364 2.18646971687776
H 4.17265550786087 6.84895616601862 1.31106504970803
H 5.94953528578865 6.77608169081889 1.28339735825858
H -5.57432128614354 2.47191952238131 0.01405217773759
H -3.46690340914691 3.73500788656220 0.01905006904337
H -1.23187485639160 0.05133281248806 -0.02203165827637
H -3.33562438547064 -1.22570773047492 -0.02638038399191
H 0.27948927971922 4.88363921274054 0.01701723183545
H 2.38323215236006 6.16068990621767 0.02128587039132
H 4.62194722637595 2.46307007261296 -0.01876017434637
H 2.51453600875658 1.19997061127451 -0.02368049600681
1,2-bis(4-tert-butylphenyl)diazenyl radical (S = 1/2)
C -4.66372750837849 1.87591235727472 0.01434075620312
C -4.67037748146858 0.46884192823692 -0.00412851657095
C -3.47495009108499 2.60847174981649 0.01757309243866
C -2.23220131031822 1.95049949309889 0.00219315083268
C -2.21289493938077 0.54165233541361 -0.01651775278613
C -3.41152264096404 -0.16850154652827 -0.01912008002185
C -5.96409470076257 -0.36911495363744 -0.00744901384541
C -7.22689117207923 0.51075469372186 0.00478676202412
H -7.27974363397020 1.14745248747717 0.90273011549458
H -8.12466860465812 -0.12856844498233 0.00091047801056
H -7.28416194622424 1.16485005288862 -0.88030691177148
C -5.99244659454026 -1.27664362441304 1.24460895467353
C -6.00144913424939 -1.25369855149085 -1.27562703280712
H -5.97360753162210 -0.67800465330237 2.17055660618878
H -5.13358643632867 -1.96585645474295 1.27105521325308
H -6.91023947648502 -1.88877254190168 1.25674628433254
H -5.98996812355382 -0.63820089575938 -2.19058621939030
H -6.91898017585168 -1.86609006031224 -1.29194139151921
H -5.14244434042148 -1.94165291165646 -1.32107633920616
N -1.06225602155705 2.70528650939440 0.00580977922667
N 0.13502001311791 2.14114630681867 -0.00561319104825
C 1.23750766580979 2.95631768060601 -0.00167393037615
C 1.24765316199122 4.37947793233792 0.00988039470051
C 2.45071998554892 5.07883635413472 0.01279680331355
C 3.70687867883790 4.43299612452685 0.00481513497761
C 3.69057499620320 3.02246563955879 -0.00708070079818
C 2.49878837242176 2.30474222582571 -0.01034198154346
C 5.00439424757243 5.26283356263625 0.00884029392307
C 6.26233488139754 4.37597538399120 0.00138131826221
C 5.04326978338278 6.15030049402031 1.27530672063010
C 5.04010304615277 6.16745188457988 -1.24548961901155
H 6.31445897482553 3.72401821787952 0.88831888373946
H 7.16340634853966 5.01060502679181 0.00516996411322
H 6.31321519204297 3.73662431458696 -0.89475340252322
H 5.01967694481581 5.56680509866515 -2.17005896684657
H 5.96173534606723 6.77374077628222 -1.25674142919454
H 4.18558381855589 6.86181119261258 -1.27506577036643
H 5.02594809903158 5.53702345466396 2.19161851264848
H 4.18834719842998 6.84351508287898 1.31681151360712
H 5.96455191351840 6.75698022504350 1.29213363885240
H -5.60228831401073 2.43156308718476 0.02659585463756
H -3.50691964163643 3.70208293275033 0.03216584488034
H -1.25576456862521 0.01955059904819 -0.02884086245567
H -3.35704182017969 -1.26028994640022 -0.03345156845566
H 0.31954271206668 4.95595796917237 0.01597313098610
H 2.40565428466172 6.17115080479932 0.02152698057136
H 4.62641883135346 2.46190020393530 -0.01389765347030
H 2.51090580569675 1.21150219182116 -0.01948878032316
H -1.17660409369089 3.72112821065206 0.02103493181036
# # # # # # # # O T H E R # S U B S T R A T E S # # # # # # # #
nitrotoluene (S = 0)
C -3.92586919266104 -1.01221386988813 -0.00997304133545
C -3.94172558000371 0.39420158728632 -0.00917365811899
C -2.75908732975343 1.13168162945226 0.04847047633811
C -1.54276347580593 0.44781727526658 0.10602027192575
C -1.48751052812104 -0.95021169519492 0.10701976825551
C -2.67922739303000 -1.66733395615161 0.04914782922208
N -0.29207750176105 1.21452635195780 0.16749531131780
O 0.76295951380390 0.59478949476899 0.21646449009688
O -0.36376553767762 2.43683436584452 0.16710941530015
H -0.52356213770304 -1.45708082467474 0.15273523573314
H -4.89769532811050 0.92257036384035 -0.05452467015868
H -2.77234024324780 2.22160420842860 0.04920611538499
C -5.20154851542776 -1.80855416120479 -0.07153952797892
H -2.64468371655676 -2.76035945048195 0.04953993089199
H -6.08588580578094 -1.15652252119372 -0.11862155964473
H -5.30064590654986 -2.46182788543045 0.81212451082567
H -5.21134132161340 -2.46892091262512 -0.95533089805529
nitrotoluene anion (S = 1/2)
C -3.93409945447031 -1.02118980911928 -0.01070167173385
C -3.93530057871979 0.39014417033840 -0.00847186152764
C -2.75837093234745 1.13272202484071 0.04904718078363
C -1.50127773671760 0.47258170726442 0.10804634405522
C -1.48259741399522 -0.94982435438747 0.10578278526293
C -2.67391004594894 -1.66322974723078 0.04825594610735
N -0.31238832788021 1.20299773207164 0.16706501025184
O 0.80538281660761 0.57750288196334 0.21790322522890
O -0.36776898684974 2.48357693913231 0.16912386474395
H -0.51542794815787 -1.45093618738186 0.15119204358672
H -4.89313373250353 0.92067388510137 -0.05395525783655
H -2.76836734997797 2.22266289827562 0.05027661579305
C -5.21367574800068 -1.81967580727044 -0.07167214914316
H -2.63499554152175 -2.75873433858189 0.04827180005959
H -6.09585349338738 -1.16190894195136 -0.12426906074980
H -5.33954577638463 -2.47024100643831 0.81337024406112
H -5.24543974974450 -2.48612204662642 -0.95309505894328
nitrotoluene-OH radical (S = 1/2)
C -3.76294883884656 -0.85358939345528 -0.01036077355782
C -3.75570497710362 0.55244579379771 -0.01921031128498
C -2.56910884990444 1.28447057745083 0.03110564024900
C -1.34128944790210 0.59716949631580 0.09245164298223
C -1.31928586136594 -0.81427744184951 0.10287854643179
C -2.51849471872098 -1.51513142125405 0.05198993151273
N -0.12443869763752 1.27812226238401 0.14396221447120
O 1.01069415532910 0.76670622071251 0.19710543781829
O -0.22081456406295 2.66811875078833 0.13239440117787
H -0.36144924995043 -1.33329136716282 0.15092351746095
H -4.70524173363697 1.09347190915207 -0.06712811226655
H -2.58958358855585 2.37370056227197 0.02300697194267
C -5.04892130728240 -1.63757355506642 -0.06505067782821
H -2.49169408404787 -2.60902669877294 0.06045128089597
H -5.92512726684008 -0.97378210836165 -0.11499061709300
H -5.16252276925066 -2.28412518300628 0.82245036244565
H -5.07580434030685 -2.30309632730935 -0.94528401899134
H 0.71710614008614 2.94409792336506 0.16834456363354}