85 Cation 23(PhCl) E = -7221.73099011 a.u. Si -1.03039400 -2.22911200 -1.22742000 Si -4.07607700 0.58310100 -1.49305000 Si 1.05206500 2.23528500 -1.76769000 Si 1.04098400 -1.58911200 -0.32296300 C -1.05596000 -1.97327700 -3.09431100 C -1.64470100 -3.95431900 -0.78690100 Si -3.20375600 -1.07266800 2.05209300 C -5.20953300 -0.77726800 -2.12104500 C -3.25232400 1.46364600 -2.93041500 H -4.00267400 1.99959000 -3.51920800 H -2.75623300 0.75045700 -3.59351900 Si 0.35226100 2.01217100 2.13732900 C 1.44071500 -2.47610300 1.28846200 C 2.43779000 -1.69148800 -1.58353400 H 3.32030600 -1.12552000 -1.27933800 H 2.10580700 -1.31931000 -2.55577500 H 2.74354900 -2.73415600 -1.71095400 H 0.54611300 -2.59629500 1.90267600 H 2.18004300 -1.92303300 1.87056500 H 1.83948700 -3.47218900 1.07628400 H -2.68446000 -4.08939000 -1.09611100 H -1.57673700 -4.15307800 0.28401000 H -1.04542400 -4.70682200 -1.30623400 H -2.06113500 -2.12255200 -3.49694600 H -0.72676900 -0.96773200 -3.36444200 H -0.38961400 -2.68857600 -3.58471300 C -3.58041200 0.42304600 3.12153900 C -4.81184100 -1.93679200 1.58666900 C -2.09808500 -2.28252000 2.96828300 H -1.92503100 -3.18791100 2.38250700 H -1.13006800 -1.85694400 3.23628900 H -2.59459500 -2.58142300 3.89687100 H -4.65359300 -2.75347800 0.87660900 H -5.26763000 -2.36614400 2.48404200 H -5.53246100 -1.23915100 1.15231800 H -2.68051800 0.89889400 3.51497000 H -4.15885500 1.17750800 2.58351500 H -4.17944800 0.09062000 3.97534900 C 0.38035300 0.87280200 3.62575900 C 1.75776400 3.25545500 2.23223200 C -1.27383800 2.94328200 1.96301000 H -2.10747100 2.28514700 1.71006800 H -1.19215500 3.70355500 1.18173700 H -1.52031100 3.45334400 2.89936600 H 2.70867100 2.80018600 2.51222200 H 1.89975500 3.79331200 1.29223200 H 1.50864400 3.99551600 2.99954100 H 1.31070900 0.29986400 3.65876000 H 0.31193300 1.45594300 4.54905800 H -0.45219600 0.16759000 3.61333300 H -2.51440100 2.19364100 -2.58893000 H -4.66640500 -1.48558700 -2.75169700 H -6.00957700 -0.34120100 -2.72675600 H -5.67717400 -1.33502500 -1.30704000 C -4.99607300 1.79346700 -0.39230600 H -4.32019100 2.53591400 0.04019400 H -5.75443800 2.32947600 -0.97051300 H -5.50632500 1.27930600 0.42612800 C 0.60312500 1.51809300 -3.44242900 H 1.11559300 0.57160000 -3.62741000 H -0.47142500 1.36230000 -3.55069500 H 0.91478100 2.21979600 -4.22256800 C 0.17529200 3.87578900 -1.50313900 H 0.40424400 4.55433400 -2.33034000 H -0.91022400 3.75522800 -1.46389700 H 0.49457500 4.36187200 -0.57836600 C 2.91866300 2.42490100 -1.64813700 H 3.41186100 1.46059300 -1.80127800 H 3.26827700 3.11014200 -2.42645000 H 3.23406500 2.81851300 -0.67906400 H -1.25128000 0.73930300 -0.12168900 Cl 3.70343700 0.52508600 1.37799600 C 4.96385900 -0.39310800 0.56645500 C 5.13585700 -1.73135800 0.88844400 C 5.74084800 0.24478700 -0.38920700 C 6.11212800 -2.45570100 0.21153100 H 4.52617500 -2.19501200 1.65314700 C 6.71189900 -0.49604600 -1.05626000 H 5.59267700 1.29613800 -0.60061500 C 6.89454100 -1.84344500 -0.76233200 H 6.26234400 -3.50066900 0.45363300 H 7.32933100 -0.01249800 -1.80322100 H 7.65309400 -2.41307700 -1.28429500 Ge -2.38694100 -0.53318300 -0.16723200 Ge 0.51465300 0.74575300 0.07161700 85 Cation 24(PhCl) E = -7221.7179246 a.u. Si -0.06994800 -0.79064100 -0.69754300 Si -1.70279000 0.49421200 0.39412500 H -3.78115700 0.67633000 -2.02421800 Si -4.32157400 -2.26337400 -0.60891200 Si -5.46923300 1.23296400 0.78080000 Si 2.59123600 2.40279700 -1.62340300 Si 2.75815800 0.64639700 2.04454900 C 2.38451100 -0.90432200 3.02986700 H 2.66300600 -0.73538000 4.07481700 H 1.32082700 -1.15141900 3.00757800 H 2.94808600 -1.76731900 2.67346600 C 4.58682800 1.05665000 2.04455600 H 4.80157100 1.93847000 1.43564100 H 4.89568800 1.28112100 3.07041300 H 5.19986800 0.22777400 1.68571300 C 1.77937600 2.09463200 2.74809100 H 2.15128400 2.29307800 3.75873500 H 1.90584100 3.01096200 2.16722300 H 0.71119200 1.88371500 2.83010100 C 2.34883300 3.96466400 -0.61143800 H 3.00772900 3.98186300 0.26019600 H 2.60444500 4.82814500 -1.23350200 H 1.31832400 4.09551900 -0.27487600 C 1.57682400 2.42615900 -3.19787100 H 1.91936300 3.24039500 -3.84349500 H 1.68105700 1.49204800 -3.75510700 H 0.51572200 2.58824900 -2.99559000 C 4.41541700 2.16122800 -2.00460200 H 4.57137100 1.34847300 -2.71698900 H 4.81041700 3.07755600 -2.45355600 H 4.99684100 1.95407600 -1.10236700 C 0.22961500 -2.52118600 -0.00974000 H 0.42117200 -2.49467100 1.06565500 H -0.64798500 -3.15121200 -0.17742600 H 1.07766900 -3.00116900 -0.50499600 C -0.30716100 -0.80702300 -2.56665300 H -0.42130600 0.20812900 -2.95350000 H 0.52906300 -1.28373600 -3.08487500 H -1.21668700 -1.35901200 -2.81876900 C -1.12176900 2.28783000 0.14725400 H -0.19259600 2.48717500 0.69490800 H -0.95355200 2.50363500 -0.91223500 H -1.86756600 2.99865800 0.51186200 C -1.70313900 0.08678300 2.24153000 H -2.13845600 -0.89741500 2.42920500 H -0.69583900 0.09542200 2.66641800 H -2.29907100 0.82447200 2.78714100 C -4.80591900 2.91669300 1.30384100 H -3.90915300 2.81433200 1.92143200 H -4.55828300 3.53809200 0.43979000 H -5.55466900 3.45105600 1.89600000 C -7.07808800 1.42876200 -0.16826300 H -7.47211300 0.46061200 -0.48616500 H -7.83356400 1.90981200 0.45986500 H -6.93950200 2.04466300 -1.05964000 C -5.73961100 0.17506200 2.31621700 H -6.16712800 -0.79844200 2.06303800 H -4.80480000 0.00256300 2.85677600 H -6.43290900 0.67266800 3.00075200 C -6.17352700 -2.50444700 -0.83026000 H -6.73869600 -2.04983300 -0.01281600 H -6.52181700 -2.06192900 -1.76677100 H -6.41838200 -3.57041700 -0.85177900 C -3.77281000 -2.98145400 1.04602900 H -2.68788700 -2.91498200 1.16967600 H -4.24065600 -2.46000700 1.88513700 H -4.04990600 -4.03765300 1.11306900 C -3.40874600 -3.15134800 -1.99784200 H -2.32628700 -3.14239600 -1.84798000 H -3.72516400 -4.19795900 -2.03965100 H -3.62072900 -2.69999100 -2.97010100 Cl 3.49215100 -1.21061900 -1.49663400 C 4.87201700 -1.56261500 -0.44359700 C 4.68500300 -2.45821200 0.59577500 C 6.08097100 -0.94007200 -0.70470800 C 5.76601200 -2.71957900 1.43247900 H 3.72711200 -2.94347600 0.73852800 C 7.15076800 -1.22205500 0.14016500 H 6.18608300 -0.26058400 -1.54039800 C 6.99241900 -2.10080700 1.20766200 H 5.64804000 -3.41637000 2.25325900 H 8.10901500 -0.75178400 -0.04191700 H 7.83018700 -2.31242000 1.86010100 Ge 1.90404000 0.52044500 -0.23403000 Ge -3.84936900 0.09349300 -0.58567600 85 Cation 25(PhCl) E = -7221.7218485 a.u. Si -1.51400000 0.55049600 -0.22274100 Si 1.55320500 -0.93177800 1.03567200 H 1.86972900 0.82245100 -1.65547400 Si 2.31654700 3.07447400 0.64802200 Si 4.89713800 0.30664900 -0.59096300 Si -0.36017600 -2.70312800 -2.00879400 Si -1.93156500 -2.77748700 1.72422200 C -2.58561000 -1.58687600 3.02809200 H -3.08445500 -2.14422900 3.82655300 H -1.77789500 -1.00593500 3.48079300 H -3.31962200 -0.89543900 2.60410400 C -3.36632900 -3.62354700 0.84853300 H -3.01347900 -4.32347800 0.08718200 H -3.95758100 -4.19329000 1.57192400 H -4.03530400 -2.90680000 0.36633100 C -0.81018800 -4.06443500 2.50819500 H -0.02307200 -3.59973000 3.10671800 H -1.38993200 -4.71677800 3.16797000 H -0.33526800 -4.69294700 1.75038500 C 0.04743600 -4.49751800 -1.62578200 H -0.76626200 -4.98806300 -1.08547300 H 0.21235000 -5.05320100 -2.55354600 H 0.95416400 -4.58106900 -1.02148000 C 1.02891100 -1.89650300 -2.97998400 H 1.19641300 -2.42868200 -3.92097500 H 0.80096800 -0.85402500 -3.21552600 H 1.96419600 -1.90924400 -2.41283800 C -1.99429200 -2.58839500 -2.93469700 H -2.24403000 -1.55582500 -3.19368800 H -1.94367700 -3.15745400 -3.86766900 H -2.81405900 -2.99922800 -2.33938800 C -1.69492100 1.66419200 1.26041300 H -2.16161600 1.14341800 2.09942100 H -0.68609200 1.95478900 1.57589300 H -2.25214300 2.57757300 1.03740900 C -1.30032700 1.49307500 -1.81330000 H -1.52847500 0.87096000 -2.68161600 H -1.91065600 2.39961600 -1.83722900 H -0.24910100 1.79186400 -1.88424800 C 2.58686500 -2.51418600 0.97061800 H 2.12010800 -3.29390900 1.57972500 H 2.68042300 -2.88884400 -0.05109200 H 3.59389600 -2.33864600 1.35898900 C 1.30091500 -0.45708200 2.84856500 H 0.52417200 0.30064600 2.97483000 H 1.01211300 -1.33726400 3.43062200 H 2.22511700 -0.06068500 3.27842900 C 5.07799800 -1.35651500 -1.45388700 H 4.71649500 -2.18664300 -0.84591600 H 4.54639700 -1.36790100 -2.40880500 H 6.13671300 -1.53695200 -1.66496400 C 5.71817000 1.61014800 -1.66964900 H 5.80323000 2.57367200 -1.16617500 H 6.72850700 1.27825100 -1.92790900 H 5.17091200 1.75916600 -2.60356900 C 5.70580800 0.25766900 1.10882300 H 5.61396100 1.21971600 1.62027200 H 5.25999500 -0.50697500 1.75071600 H 6.77240200 0.03261800 1.01771000 C 3.87741100 4.05717400 0.27868100 H 4.76034100 3.60643000 0.73842300 H 4.05775100 4.14394400 -0.79509200 H 3.77177100 5.06828100 0.68418700 C 2.09050000 3.03551100 2.51767400 H 1.16029300 2.56216600 2.83689800 H 2.91502600 2.50088400 2.99726600 H 2.09297900 4.05926400 2.90395000 C 0.87981700 3.98227000 -0.17750200 H -0.09264200 3.51779600 -0.00526600 H 0.82912200 5.00521600 0.20824200 H 1.03850000 4.04530800 -1.25749900 Cl -3.86293100 0.00269800 -0.50511700 C -4.69285600 1.57824400 -0.48241200 C -5.15419000 2.05041800 0.73455000 C -4.84432100 2.25588500 -1.67992000 C -5.80087400 3.28223300 0.74308500 H -5.01987000 1.47595000 1.64250700 C -5.49396300 3.48622400 -1.64441700 H -4.47862400 1.83550500 -2.60838800 C -5.96786500 3.99610900 -0.43967100 H -6.17847500 3.67713100 1.67809500 H -5.63380100 4.03873700 -2.56506800 H -6.47669100 4.95178400 -0.42325600 Ge 2.56458500 0.84178000 -0.25963800 Ge -0.58302300 -1.59145200 0.11375300 85 Cation 26a(PhCl) E = -7221.7325337 a.u. Si 0.04105300 -0.51961500 -1.16465600 Si -4.16114200 0.62778400 -1.97930200 Si -1.67350900 1.39215300 1.33964500 Si -3.72793300 -2.29984100 0.75019500 C -2.09265400 1.08613200 3.14996400 C -2.17954400 3.14320700 0.85428300 H -3.26786200 3.24604700 0.82680000 H -1.78283300 3.41922000 -0.12553000 H -1.79879000 3.85709000 1.58918100 H -1.89015000 0.05443900 3.44213500 H -3.14590800 1.29906600 3.35145200 H -1.49399000 1.74585900 3.78443300 C -3.46886800 -2.45574300 2.59982700 C -5.56425600 -2.36532200 0.36295600 C -2.79457300 -3.62463300 -0.19810400 H -1.73136200 -3.62111900 0.05356200 H -2.89120700 -3.48659500 -1.27833000 H -3.19283300 -4.61277000 0.04993200 H -6.11795700 -1.58580700 0.89170200 H -5.76910400 -2.26951700 -0.70544100 H -5.96286400 -3.33008900 0.69166300 H -3.94800100 -1.63746200 3.14250900 H -3.91466900 -3.39168800 2.95021500 H -2.41025300 -2.47197600 2.86383100 C -3.40806700 2.16696500 -2.74187100 H -3.32381300 2.97586500 -2.01327500 H -2.42279200 1.97865400 -3.17064600 H -4.05708500 2.51667000 -3.55085300 C -4.20913900 -0.78227300 -3.21950900 H -4.80065000 -0.49368000 -4.09336000 H -3.20698000 -1.04142700 -3.57031000 H -4.66112700 -1.68158000 -2.79476200 C -5.87076400 1.02688700 -1.31153900 H -5.83274500 1.80924000 -0.54927700 H -6.49794000 1.39724100 -2.12815100 H -6.36504800 0.15317300 -0.88353600 H -1.55089400 -0.82971200 -0.93729000 Si 1.61439800 -0.66344900 2.33015300 Si 1.94085500 2.76885600 0.24543200 C 3.73382500 2.37712800 0.64332500 H 4.36830800 3.22708600 0.37329000 H 3.86727700 2.19042500 1.71192700 H 4.08659800 1.50115400 0.09850300 C 1.72605500 3.28153400 -1.54938600 H 2.30869000 4.18622900 -1.74775000 H 2.06738500 2.50820400 -2.24073200 H 0.67966500 3.50848400 -1.77127200 C 1.34726700 4.14644000 1.37995000 H 1.28098900 3.81457700 2.41975100 H 2.05222300 4.98249800 1.34409100 H 0.36962000 4.52477700 1.07557800 C 2.06523100 0.31058700 3.87141700 H 1.17627600 0.74653400 4.33447100 H 2.53822100 -0.34440000 4.60898600 H 2.76367700 1.12041800 3.64937600 C 3.13555500 -1.39350800 1.50454100 H 3.85426200 -0.62032300 1.21995400 H 3.64137600 -2.08847500 2.18184800 H 2.86772800 -1.94538600 0.59955600 C 0.40276600 -2.03350000 2.79020000 H -0.33115200 -1.66648800 3.51148100 H -0.13774600 -2.42496400 1.92356200 H 0.93272300 -2.86867400 3.25773200 C 0.59342900 -2.30720100 -1.27609000 H -0.04697700 -2.87184500 -1.95779600 H 1.61222800 -2.32722900 -1.67118100 H 0.59551300 -2.80054800 -0.30279500 C -0.03912200 0.29032500 -2.85189100 H -0.75643000 -0.21299100 -3.50465800 H -0.30244500 1.34580300 -2.77445800 H 0.94219000 0.22533600 -3.33101800 Cl 3.43925300 -0.12793600 -2.10343600 C 4.90815100 -0.89758100 -1.51734200 C 4.94636100 -2.27963300 -1.40818600 C 5.98942400 -0.09927800 -1.17618700 C 6.10441400 -2.87623800 -0.92180300 H 4.09249600 -2.87740800 -1.70139500 C 7.14020300 -0.71328900 -0.69071400 H 5.93696100 0.97528900 -1.29615100 C 7.19787400 -2.09635300 -0.55858000 H 6.15012600 -3.95462800 -0.83243100 H 7.99411100 -0.10367600 -0.42217800 H 8.09712100 -2.56716900 -0.18176600 Ge 0.59215200 0.82719300 0.74296700 Ge -2.89168200 -0.16210600 -0.06686900 85 Cation 26b(PhCl) E = -7221.7371515 a.u. Si 2.11169800 1.48217100 1.15822100 Si -1.93337900 0.90472900 2.41691900 Si 0.11099800 -0.89243100 -0.71744000 Si -1.49272100 3.07278800 -1.06024600 C -0.16644300 -0.95465300 -2.57929700 C -0.67977500 -2.39190700 0.11092700 H -1.76951400 -2.30024600 0.14285600 H -0.31825800 -2.51796800 1.13342900 H -0.43631400 -3.29911000 -0.44980500 H 0.09966300 -0.00998200 -3.05536700 H -1.21445200 -1.16210200 -2.80794800 H 0.44368700 -1.74589900 -3.02451400 C -1.39362200 2.67474900 -2.88994200 C -3.21837800 3.60770700 -0.55323100 C -0.23319900 4.38112300 -0.58444400 H 0.76982400 4.10857200 -0.92027000 H -0.20359700 4.53732300 0.49729200 H -0.49420900 5.33459100 -1.05284600 H -3.97193900 2.85593200 -0.79598500 H -3.27220600 3.81789400 0.51800500 H -3.48175700 4.52737000 -1.08465400 H -2.04107600 1.83974700 -3.16812700 H -1.70421900 3.54585600 -3.47454700 H -0.37010500 2.42564100 -3.18153900 C -1.24342500 -0.61091600 3.28958100 H -1.70887400 -1.51812300 2.89642300 H -0.16215100 -0.71066500 3.16729400 H -1.45713700 -0.56301200 4.36138500 C -1.49528100 2.49212900 3.32061700 H -1.94801500 2.49400500 4.31648900 H -0.41581900 2.60167700 3.44627700 H -1.86690400 3.36965700 2.78530100 C -3.78687800 0.73342000 2.19142700 H -4.03332900 -0.22832500 1.73518700 H -4.27953000 0.77766700 3.16750000 H -4.19928300 1.52851500 1.56580900 H 0.58346600 1.86572100 0.90181700 Si 3.81996100 -0.05159600 -1.96139800 Si 3.27789900 -2.34648500 1.26986700 C 5.12913900 -2.08353200 1.45949500 H 5.55989200 -2.87078200 2.08523100 H 5.63545800 -2.11538800 0.49132100 H 5.35675500 -1.12310800 1.92933500 C 2.45494900 -2.39275500 2.96052200 H 2.87453300 -3.21471000 3.54876300 H 2.61928900 -1.46950400 3.52078300 H 1.37818000 -2.56230600 2.88346500 C 2.92973200 -3.94410400 0.34360100 H 3.33250900 -3.91733600 -0.67172900 H 3.38935400 -4.78968100 0.86377300 H 1.85613700 -4.13695200 0.27969100 C 4.24689700 -1.67531700 -2.80591500 H 3.35017700 -2.22153900 -3.10927300 H 4.84400800 -1.48865900 -3.70341400 H 4.83222300 -2.32272100 -2.14774400 C 5.38763800 0.77868100 -1.33666700 H 5.86182900 0.20236000 -0.53888400 H 6.10730900 0.86746600 -2.15621300 H 5.19185900 1.78528700 -0.96134100 C 2.92341500 1.09012100 -3.16330500 H 2.19756700 0.53571900 -3.76183700 H 2.39558100 1.89910800 -2.65025000 H 3.64073600 1.54576700 -3.85232100 C 2.99477200 3.01029700 0.52632500 H 2.55670100 3.92120400 0.94044400 H 4.03703400 2.96091600 0.85758400 H 2.99406700 3.07968900 -0.56267900 C 2.20132500 1.43735000 3.03040000 H 2.04785200 2.43316000 3.45323500 H 1.48018500 0.75081600 3.47590000 H 3.20218700 1.10316500 3.32217000 Cl -3.52037700 0.02548200 -1.33854200 C -4.47691300 -1.40848900 -0.97163400 C -5.65798100 -1.25775600 -0.26095000 C -4.03609300 -2.64113400 -1.42936600 C -6.41480100 -2.39337700 0.01011800 H -5.98057400 -0.27676600 0.06399300 C -4.80595100 -3.76521800 -1.14753800 H -3.11908200 -2.71935100 -2.00000400 C -5.99036100 -3.64353600 -0.42819800 H -7.34228500 -2.29429900 0.56035200 H -4.47922500 -4.73561200 -1.50032900 H -6.58695500 -4.52186900 -0.21639000 Ge 2.40407300 -0.55162800 -0.07702200 Ge -0.91875500 1.08482300 0.22246200 85 Cation 27(PhCl) E = -7221.7291303 a.u. Si 0.23244800 -1.17765300 -0.03146500 Si -0.90989800 2.67518800 -1.27443000 Si -3.00000200 0.94739800 1.89758500 C -0.09758500 -2.28852600 1.46436300 H 0.51436400 -3.19152200 1.37663300 H 0.20316000 -1.78939200 2.38980000 H -1.13800300 -2.60108400 1.57394400 C -0.13523200 -2.08255500 -1.64735500 H -0.08902700 -1.40324700 -2.50162200 H 0.62439300 -2.85605700 -1.79460500 H -1.11478200 -2.56693700 -1.65221400 C -2.82916500 -0.47895100 3.10307000 H -3.09799300 -1.43032500 2.63904400 H -1.81732100 -0.56382900 3.50546500 H -3.50842600 -0.31721400 3.94583100 C -2.63026500 2.58104700 2.74420600 H -2.75185200 3.42383800 2.06109200 H -3.34971000 2.71202500 3.55900800 H -1.62922200 2.61976700 3.17446700 C -4.72881100 1.00686100 1.16424400 H -4.77389900 1.55236900 0.21872800 H -5.13997100 0.00796500 1.00924600 H -5.37566400 1.52846800 1.87647700 C -2.20413700 3.97846600 -0.89477700 H -3.21756000 3.57239800 -0.94642500 H -2.05684700 4.41770100 0.09368300 H -2.13413800 4.78679500 -1.62910600 C -1.05683600 2.14254100 -3.07203300 H -0.58949700 1.17865200 -3.27921000 H -2.10530700 2.09350800 -3.37574500 H -0.56747100 2.88719000 -3.70734500 C 0.80946800 3.31354700 -0.85234600 H 1.54174900 2.50881800 -0.74864800 H 1.15306600 3.98256400 -1.64763900 H 0.79637400 3.88789500 0.07724800 C 5.46818500 -2.07985300 0.99345000 H 5.68533200 -1.21855600 1.62918400 H 5.99228500 -2.94398600 1.40976900 H 5.88866400 -1.87902800 0.00543400 Si 2.58484400 1.09546300 1.97828500 C 3.22660900 0.19009300 3.49602500 H 4.24088800 -0.18807600 3.34872400 H 3.24700400 0.86998600 4.35310900 H 2.59175200 -0.66122000 3.75335000 C 3.64178600 2.61535000 1.65776400 H 4.67011600 2.32945600 1.42308900 H 3.26512600 3.22065500 0.83077500 H 3.66736900 3.24407600 2.55290100 C 0.80841800 1.62898700 2.38362800 H 0.79255100 2.27076600 3.27029700 H 0.36194800 2.20983600 1.56818200 H 0.18580500 0.75477800 2.60904200 Si 3.51583800 0.19310700 -1.99502100 C 4.21572800 -1.36797200 -2.77877500 H 4.71191200 -1.11240200 -3.72012400 H 4.94968700 -1.86584200 -2.14192500 H 3.42102800 -2.08337300 -3.00684100 C 2.30934900 0.92561000 -3.24157000 H 1.83283800 1.84418500 -2.89778200 H 2.85475300 1.15951200 -4.16153600 H 1.53180900 0.20280100 -3.50094300 C 4.89346100 1.41702800 -1.62811400 H 5.45893200 1.63409400 -2.53908600 H 4.49779300 2.36037800 -1.24390600 H 5.59174000 1.01808100 -0.88742100 C 3.26258200 -3.91021400 -0.19351900 H 3.77562200 -4.79008700 0.20406900 H 2.19501600 -4.14130900 -0.22941300 H 3.61065600 -3.75462300 -1.21630300 H 3.09592300 -2.69562000 2.25915800 Cl -3.02749400 -0.14795700 -1.83414500 Ge -1.33326600 0.70200400 0.10854800 C -4.16232400 -1.30802800 -1.12977800 C -3.70668900 -2.20258500 -0.17717500 C -5.48113900 -1.25627000 -1.54807200 C -4.62598800 -3.07682100 0.39547800 H -2.66433800 -2.21635700 0.11514900 C -6.38328800 -2.14258300 -0.96787300 H -5.79688900 -0.54034400 -2.29595000 C -5.96065800 -3.04438700 0.00439000 H -4.29304000 -3.78513700 1.14460800 H -7.42085500 -2.12059700 -1.27692000 H -6.67151300 -3.72640200 0.45348200 Ge 2.50330700 -0.42537200 0.10779000 Si 3.61812300 -2.41476500 0.89476000 85 Cation 28(PhCl) E = -7221.7290891 a.u. Si -2.31031300 -1.75891600 -2.16547400 Si -2.56964300 -2.01427900 1.73974800 Si -4.09792200 1.01334600 -0.22693400 Si 0.15717900 2.63173200 -1.32695700 Si 0.42118500 1.35905500 2.38281900 Si 1.77444100 -0.72912200 -0.56921800 C 1.65716200 2.77752800 2.49152500 H 1.35140200 3.62023100 1.86727300 H 1.67993300 3.13337800 3.52686900 H 2.67725700 2.50353100 2.22058800 C 1.96065800 3.16228200 -1.46297000 H 2.03307300 4.08990200 -2.03876400 H 2.39407400 3.34848700 -0.47673900 H 2.57439700 2.41242400 -1.96939400 C -4.26839600 -2.79052400 1.51555800 H -4.48853900 -3.42693700 2.37832600 H -5.04745400 -2.02552300 1.46207000 H -4.33767800 -3.40737200 0.61943400 C -3.18817600 -3.40135800 -1.90305700 H -4.24408900 -3.24523600 -1.67004500 H -3.13814400 -3.98388300 -2.82822400 H -2.74698600 -4.00127300 -1.10441400 C -3.22567500 -0.83506400 -3.52390500 H -3.29188800 -1.47698600 -4.40799400 H -4.24585500 -0.58493000 -3.22223900 H -2.71581400 0.08405700 -3.81995700 C -2.56271400 -1.21860100 3.44745900 H -3.36402400 -0.48328800 3.55266000 H -2.74667000 -2.00717000 4.18469300 H -1.62182500 -0.73425300 3.70960400 C -4.45974900 1.93893700 1.36924600 H -3.70152400 2.69703900 1.57618500 H -5.42429900 2.44639500 1.28219200 H -4.51192200 1.26815100 2.22944500 C -4.05821400 2.23230000 -1.66179800 H -3.96670400 1.72865000 -2.62483700 H -4.99809800 2.79198200 -1.66818900 H -3.24604600 2.95594200 -1.57383900 C -1.21721100 2.01319100 3.02856900 H -1.40781700 2.99968700 2.59540000 H -2.05854600 1.36603900 2.78055200 H -1.18465200 2.12887200 4.11622300 C -0.83043900 3.99569600 -0.48142900 H -1.76730200 3.62632700 -0.05743400 H -0.25217200 4.44164200 0.33182400 H -1.07396200 4.79345500 -1.18927600 C 2.12257100 -2.34445500 0.29573200 H 1.35576300 -3.07299900 0.01464300 H 3.09514100 -2.74958700 0.00526800 H 2.08072400 -2.23154900 1.38138600 C 2.56776500 -0.70707400 -2.26104400 H 2.22283200 -1.57917000 -2.82172300 H 2.31702900 0.18878000 -2.83118400 H 3.65487100 -0.78744200 -2.17772700 C -0.55024500 -2.07879500 -2.76323300 H -0.06166100 -1.12829900 -2.99505300 H 0.03709200 -2.61883100 -2.01274200 H -0.54935900 -2.68313300 -3.67532300 C -1.22317800 -3.33459600 1.68708200 H -1.15945600 -3.81039300 0.70474700 H -0.24556300 -2.90477800 1.92024900 H -1.42549800 -4.11660000 2.42496700 C -0.53598400 2.21892400 -3.02325000 H 0.05310100 1.44140700 -3.51799700 H -1.56439700 1.86104300 -2.93938100 H -0.53732100 3.10035300 -3.67103400 C 1.08045600 -0.11072300 3.36345000 H 1.01996900 0.08986500 4.43741000 H 0.52609900 -1.03015700 3.16403600 H 2.13333500 -0.28650800 3.12347200 H -5.20097900 0.04252200 -0.47764800 Cl 3.56680300 0.53940800 0.53860500 Ge -2.21168500 -0.48900600 -0.10323200 Ge -0.02922400 0.70114500 0.09463100 C 5.09766400 -0.27165500 0.13756500 C 5.84414600 0.23771200 -0.91193500 C 5.48771900 -1.35682400 0.90395200 C 7.04833500 -0.39197400 -1.21105900 H 5.50157100 1.10045400 -1.46972000 C 6.69548400 -1.96992700 0.58398000 H 4.87810300 -1.70401900 1.72866000 C 7.46924700 -1.49128200 -0.46887900 H 7.65717800 -0.01527900 -2.02329000 H 7.03119100 -2.81821200 1.16713400 H 8.40918100 -1.97290300 -0.70731900 85 Cation 11(PhCl) E = -7221.7400683 a.u. Si 1.46315300 -1.17818700 -2.33092300 Si -1.34391200 -0.41330400 -1.34675100 H -0.15408400 -1.20053300 -2.19965600 Si 0.01410000 3.10691100 -0.29279400 Si -0.86293800 0.39457300 2.52590900 Si 2.58248700 -2.52697300 1.12612000 Si 4.12338100 0.79523700 -0.18589000 C -1.71755900 3.80766000 -0.07413200 H -2.14663300 3.58238200 0.90409500 H -1.67179000 4.89705800 -0.17293900 H -2.40021400 3.44054600 -0.84458500 C 0.52309200 3.40615100 -2.07811600 H -0.19137000 2.94926900 -2.76810000 H 0.52060900 4.48305000 -2.27461700 H 1.52134400 3.03276300 -2.30828500 C 1.20038200 3.94523600 0.90116200 H 2.21917300 3.56608400 0.80038500 H 1.22425800 5.02252900 0.71164500 H 0.88849700 3.79818000 1.93867000 C 0.66157500 0.09627400 3.58508800 H 0.38803100 0.04677000 4.64325800 H 1.14421100 -0.84561800 3.31960700 H 1.39596200 0.89806300 3.46498600 C -1.76386100 1.91478400 3.16399800 H -1.99309500 1.76486900 4.22394800 H -1.15725200 2.82004500 3.08506900 H -2.70742400 2.08300000 2.64202600 C -2.01873500 -1.08807000 2.58033400 H -2.29937200 -1.29998000 3.61684400 H -2.93371000 -0.88302100 2.01980900 H -1.56398700 -1.98916300 2.16508600 C 4.04386400 2.22165900 -1.40785100 H 3.74678400 1.90002300 -2.40886000 H 3.35570300 3.00211700 -1.07879800 H 5.03787700 2.67295800 -1.48816300 C 4.41769100 1.45426500 1.54971400 H 5.31389900 2.08192500 1.56366100 H 3.57918200 2.06258500 1.89730000 H 4.56476300 0.64439200 2.26710800 C 5.51054400 -0.37025000 -0.69362500 H 5.33307400 -0.80527300 -1.68131400 H 6.45598700 0.17874700 -0.73991800 H 5.63916700 -1.18815800 0.01897900 C 3.70827800 -2.11625700 2.57744500 H 3.30651400 -1.35715000 3.25035100 H 3.87480000 -3.02717800 3.16142800 H 4.68450400 -1.77453800 2.22366400 C 3.54092800 -3.66023500 -0.03579800 H 4.31224100 -3.12786500 -0.59787300 H 4.04080300 -4.43350500 0.55618200 H 2.88638900 -4.16766500 -0.74627400 C 1.04081100 -3.43256400 1.70986900 H 1.33355200 -4.39821900 2.13404300 H 0.49800100 -2.88504400 2.48210700 H 0.35561900 -3.63271500 0.88163900 C -2.07365100 0.48543800 -2.81967000 H -2.68698100 -0.18427800 -3.42711800 H -2.69075700 1.32273400 -2.48650000 H -1.27671100 0.88889600 -3.44929400 C -2.23144500 -1.98445300 -0.85819100 H -1.57980500 -2.61608600 -0.25032100 H -3.11998300 -1.75475100 -0.26505600 H -2.54932100 -2.54268300 -1.74204900 C 1.68645200 -2.91933100 -2.97758200 H 1.24946700 -3.02302000 -3.97321300 H 2.75332500 -3.15201600 -3.04534300 H 1.22814700 -3.65436800 -2.31354300 C 1.64796200 0.08939900 -3.69352100 H 2.70036200 0.13285400 -3.99279100 H 1.06395400 -0.18426900 -4.57571000 H 1.35521300 1.08822300 -3.36521900 Cl -3.92572700 1.22401000 0.15804000 C -5.09252100 -0.06777600 -0.07936600 C -5.45409500 -0.41377300 -1.37397700 C -5.60595700 -0.72206400 1.03051900 C -6.34868000 -1.46324500 -1.55641400 H -5.05078200 0.13197400 -2.21806200 C -6.49997000 -1.76973500 0.82903400 H -5.32131700 -0.41265600 2.02837800 C -6.86744300 -2.14365900 -0.45913800 H -6.64583500 -1.74157400 -2.56020600 H -6.91340500 -2.28733400 1.68586200 H -7.56674200 -2.95678500 -0.60778200 Ge 2.08490400 -0.50392400 -0.11574300 Ge -0.02638000 0.75745300 0.28295300