22
1 SCF Done: -474.0818756     
 C   -0.08149300    1.25744000    0.07797800
 C    1.14014500    0.56448600    0.05555300
 C    2.36462100    1.23432100    0.09106700
 C    2.39460400    2.62749700    0.14414200
 C    1.19942200    3.34526100    0.15333800
 C   -0.01382500    2.66389100    0.12092900
 C   -1.43043100    0.62223200    0.05967700
 C   -1.85599500   -0.21650300    1.10057800
 C   -3.14176000   -0.75570800    1.09597600
 C   -4.02193300   -0.46733000    0.05083500
 C   -3.61048400    0.36918100   -0.98759100
 C   -2.32598000    0.91416500   -0.98006400
 H    3.29083000    0.67186000    0.06693400
 H    3.35036600    3.14241700    0.17192300
 H    1.20976200    4.43045600    0.19104100
 H   -0.94756400    3.21782100    0.14492700
 H   -1.17950000   -0.43667700    1.92027100
 H   -3.45740000   -1.39900100    1.91238700
 H   -5.02238300   -0.89037800    0.04736100
 H   -4.28785600    0.59768700   -1.80553400
 H   -2.00496900    1.56080600   -1.79175500
 I    1.23296900   -1.58204900   -0.12739700

26
2 SCF Done: -818.5574497      
 Si   1.61627200   -0.12314100    0.00004800
 Si  -0.75249500   -0.12274300   -0.00007300
 C    2.28403600    0.76557500    1.54543100
 H    3.38048400    0.77210800    1.54630800
 H    1.94791100    1.80719000    1.58987500
 H    1.95592000    0.27184400    2.46660800
 C    2.28469300   -1.90589600   -0.00148700
 H    1.95303000   -2.46049000   -0.88607000
 H    3.38113900   -1.90905500   -0.00123100
 H    1.95261800   -2.46214300    0.88193000
 C    2.28426100    0.76832400   -1.54365200
 H    1.94828300    1.81004000   -1.58624500
 H    3.38071100    0.77469300   -1.54445500
 H    1.95614200    0.27628900   -2.46575900
 C   -1.42096600    1.65999300   -0.00160200
 H   -1.08896900    2.21623500    0.88184700
 H   -1.08925700    2.21461100   -0.88615300
 H   -2.51741200    1.66312000   -0.00142000
 C   -1.42039600   -1.01155200    1.54519800
 H   -2.51684400   -1.01815600    1.54592900
 H   -1.08420900   -2.05314700    1.58965200
 H   -1.09243500   -0.51783000    2.46643400
 C   -1.42030500   -1.01414300   -1.54388800
 H   -2.51675400   -1.02056100   -1.54479300
 H   -1.09212100   -0.52203000   -2.46592900
 H   -1.08428000   -2.05584200   -1.58652400

30 
3 SCF Done: -829.4125572     
 C    0.10651700    1.43047300    0.14314900
 C    1.36123800    0.81333900    0.51154100
 C    2.60379700    1.45719200    0.17181000
 C    2.57711500    2.69574000   -0.53070700
 C    1.37566800    3.26940500   -0.88991800
 C    0.15844300    2.63898500   -0.54217300
 C   -1.20773000    0.85438100    0.52293700
 C   -1.42845900    0.31885300    1.80589800
 C   -2.68053600   -0.18522900    2.15522400
 C   -3.73750000   -0.16842000    1.24124000
 C   -3.52995200    0.35778700   -0.03480300
 C   -2.27773000    0.86074000   -0.38867000
 H    3.52159200    0.87825200    0.15679800
 H    3.51901600    3.15876400   -0.81833700
 H    1.35282800    4.21377900   -1.42799400
 H   -0.77918300    3.14374800   -0.76344200
 H   -0.62090200    0.32237100    2.53263100
 H   -2.83001600   -0.58806600    3.15371300
 H   -4.71168300   -0.56337300    1.52003100
 H   -4.33970800    0.36716500   -0.76111900
 H   -2.11320200    1.24499200   -1.39167500
 I    1.42385700   -1.53161000    0.22417600
 Pd   2.04721800    1.29420300    2.31330600
 C    1.96701100    1.41276000    4.96836500
 O    2.84344700    2.07697900    4.33985200
 O    1.11550300    0.66673000    4.40431500
 C    1.96029100    1.48825900    6.49558200
 H    0.93936000    1.40583100    6.87779000
 H    2.53662400    0.64763100    6.89975600
 H    2.42140100    2.41682000    6.84079900

15
3a SCF Done: -583.6982455
 C   -4.44608700    0.72149400   -0.20452500 
 H   -4.17629700    1.69827000   -0.61900300
 H   -5.03113700    0.86822500    0.71423000
 H   -5.10220300    0.19588100   -0.91230700
 C   -3.19016700   -0.16220900    0.10734600
 O   -3.43786300   -1.29404300    0.56971600
 O   -2.09355200    0.41728700   -0.15834000
 Pd   0.00002100   -0.00003600   -0.08215900
 C    4.44609300   -0.72149500   -0.20428700
 H    5.10394400   -0.19482700   -0.90965500
 H    4.17645600   -1.69728000   -0.62119700
 H    5.02923400   -0.87059300    0.71531100
 C    3.19013700    0.16231500    0.10712200
 O    2.09357400   -0.41714000   -0.15887800
 O    3.43773800    1.29406400    0.56974900

25 
3b SCF Done: -623.7922959  
 Pd  -0.39877100    0.63423600    0.17642800
 C   -2.55595900    0.44398000   -0.68815400
 O   -2.35080600    1.44605800    0.05561500
 N   -3.29856800   -0.64692000   -0.29711200
 H   -2.39659000    0.49220600   -1.77499300
 C   -3.49968600   -0.86019000    1.12717800
 H   -4.39890400   -1.46428900    1.28230100
 H   -2.63534000   -1.37268700    1.57807700
 H   -3.61672700    0.10805400    1.61294600
 C   -3.25228900   -1.83764700   -1.12510400
 H   -2.41455700   -2.49652000   -0.84773000
 H   -4.18640200   -2.39991500   -1.02595700
 H   -3.13266000   -1.55367200   -2.17423500
 C    2.55554900    0.13192700   -0.32416300
 O    1.55861400   -0.24688300    0.30465000
 N    3.80189800   -0.34217900   -0.11204600
 H    2.49364800    0.89078300   -1.11592400
 C    4.05046700   -1.35222400    0.90798000
 H    4.47163500   -2.25623800    0.45323100
 H    4.75825000   -0.97324100    1.65403200
 H    3.10461400   -1.59351100    1.39113000
 C    4.93660800    0.13739200   -0.88245000
 H    5.68695300    0.59346600   -0.22567500
 H    5.41108800   -0.68617400   -1.42915700
 H    4.60451400    0.88775000   -1.60345000
  
35 
3c SCF Done: -849.3709384     
 C    1.46404200    0.25688500    1.27981300
 C    0.90959500   -0.87663700    0.58366900
 C    0.27629200   -1.92640500    1.31910500
 C    0.20177900   -1.85278300    2.72925400
 C    0.76401300   -0.77793800    3.39709500
 C    1.37316300    0.26142400    2.67391000
 C    2.13463100    1.39211200    0.59393600
 C    1.54762700    2.04630600   -0.50269700
 C    2.18004400    3.12943500   -1.10965500
 C    3.41133800    3.58552300   -0.63287000
 C    4.00605300    2.94622700    0.45535600
 C    3.37379300    1.86052500    1.06175700
 H    0.04696000   -2.86429700    0.82566100
 H   -0.25857300   -2.67015600    3.27760100
 H    0.72944200   -0.72600700    4.48143400
 H    1.76725700    1.12168700    3.20760000
 H    0.58286700    1.70235800   -0.86555000
 H    1.70650100    3.62314400   -1.95377400
 H    3.90236200    4.43099300   -1.10650400
 H    4.96782100    3.28613500    0.82956800
 H    3.85275200    1.35268300    1.89381100
 I    1.81442100   -1.50289400   -1.36644400
 Pd  -1.03843400   -0.47757300    0.08916600
 C   -4.03818200    0.39211600    0.18144500
 O   -3.06895000    0.14604200   -0.54735100
 N   -5.20295900    0.90995000   -0.25835900
 H   -4.01722000    0.19748700    1.26346500
 C   -5.39304800    1.22743100   -1.66822200
 H   -6.22966300    0.65004300   -2.07746000
 H   -5.61011100    2.29452500   -1.79062200
 H   -4.47975100    0.97652500   -2.20578200
 C   -6.30922300    1.16897400    0.64870300
 H   -6.57291100    2.23303200    0.64359400
 H   -7.19376000    0.59179300    0.35509200
 H   -6.02948300    0.88463800    1.66546200

9
3d SCF Done: -653.7022652     
 C   -3.52719300    0.16298200    0.00090900
 O   -4.04846800   -0.77377000    0.72347500
 O   -2.20058700    0.30239600   -0.11449200
 Pd   0.00009200   -0.23400300    0.00038800
 C    3.52703500    0.16286500   -0.00159200
 O    2.20060200    0.30196200    0.11600800
 O    4.04740700   -0.77291600   -0.72605900
 O    4.28037100    1.02131800    0.62665300
 O   -4.27973500    1.02214100   -0.62730400

45 
3e SCF Done: -1074.9323847
 C    2.16084600    0.25852500    1.54991900
 C    2.38366400   -0.92830800    0.77860200
 C    1.99005500   -2.19753800    1.28705800
 C    1.38478300   -2.29266700    2.55208200
 C    1.18654400   -1.14787300    3.31353200
 C    1.56011800    0.10195500    2.80822000
 C    2.57645700    1.62080100    1.11934100
 C    2.18568100    2.16153400   -0.11612400
 C    2.56468100    3.45230900   -0.47971400
 C    3.34020300    4.22851900    0.38440200
 C    3.73285200    3.70448900    1.61644000
 C    3.35250200    2.41287200    1.98126200
 H    2.28067700   -3.09872300    0.75996700
 H    1.10660100   -3.27053900    2.93402400
 H    0.73509300   -1.21559600    4.29866200
 H    1.37390700    0.99603400    3.39573900
 H    1.56600200    1.56631800   -0.78126100
 H    2.24625500    3.85555700   -1.43670900
 H    3.63382300    5.23484700    0.09979400
 H    4.33996900    4.29799300    2.29414400
 H    3.67435000    2.00319300    2.93432900
 I    3.94705800   -0.96915200   -0.77493400
 Pd   0.63382100   -1.11168900   -0.43719400
 C   -3.05604400   -1.06549000   -0.43403500
 C   -2.20864500   -0.17620900   -1.09711900
 C   -1.10791800   -0.62300800   -1.86922900
 C   -0.84605000   -2.01239900   -1.96776000
 C   -1.68255800   -2.91782400   -1.27735100
 C   -2.75616100   -2.44792500   -0.54135300
 C   -4.24320900   -0.67838700    0.38095000
 C   -5.35546100   -0.04733100   -0.19575200
 C   -6.47841300    0.25268700    0.57452600
 C   -6.50764700   -0.07193200    1.93241600
 C   -5.40866700   -0.70451500    2.51512700
 C   -4.28731100   -1.01100900    1.74341100
 H   -0.59074200    0.07467300   -2.51982500
 H   -0.12444400   -2.37633100   -2.69341800
 H   -1.50056600   -3.98527700   -1.35627400
 H   -3.41275600   -3.14876000   -0.03486400
 H   -5.34228500    0.19983300   -1.25262800
 H   -7.33333600    0.73742800    0.11178900
 H   -7.38245500    0.16464700    2.53127800
 H   -5.42225800   -0.95993800    3.57092400
 H   -3.43066200   -1.50035800    2.19836800
 I   -2.48394000    1.95660500   -1.00424000
 
34 
3f SCF Done: -1173.8513726
 Pd   0.71767800   -1.19757700   -0.30881400
 Si  -1.73440400   -0.71082200    0.28352500
 Si  -1.31068600    1.60706900   -0.07727200
 C   -1.27145600   -2.09343500   -1.03487000
 H   -1.72297100   -3.01961400   -0.66401800
 H   -1.76619800   -1.80674400   -1.96782000
 H   -0.22249200   -2.40001500   -1.35276000
 C   -1.54267700   -1.24664000    2.11359600
 H   -2.26310100   -0.72053500    2.75446900
 H   -1.73464500   -2.32218800    2.21591700
 H   -0.53267400   -1.05432000    2.48439300
 C   -3.65891800   -0.83441800    0.04324600
 H   -3.96295200   -0.54209700   -0.96976800
 H   -4.01174600   -1.86219300    0.20630900
 H   -4.19648700   -0.18414500    0.74398600
 C   -0.59807300    1.96823000   -1.80088200
 H    0.44979700    1.64872500   -1.80424900
 H   -1.13523600    1.44129300   -2.59802700
 H   -0.63453900    3.04310300   -2.02331000
 C   -0.13344900    2.35573000    1.21473300
 H   -0.21318600    3.45083500    1.21605500
 H   -0.34318800    2.00174100    2.23017100
 H    0.89327600    2.08893200    0.94929300
 C   -2.97338600    2.56455000    0.07419300
 H   -2.81574000    3.63806600   -0.09437500
 H   -3.71292800    2.21725000   -0.65627700
 H   -3.41805300    2.44841200    1.06991800
 O    2.54807600   -0.50434900    0.49016600
 C    3.11096200    0.58228900    0.09792200
 O    2.65914400    1.45086400   -0.66536400
 C    4.51915600    0.78002700    0.69653200
 H    5.16662500   -0.05737000    0.41338100
 H    4.96019900    1.71738100    0.34857800
 H    4.46360200    0.78443800    1.79082200

30 
4-ts SCF Done: -829.4106402
 C    0.13661000    1.31711500    0.21596200
 C    1.36407100    0.59413900    0.36637900
 C    2.60175200    1.18173800   -0.02051100
 C    2.63882300    2.52162100   -0.45324600
 C    1.45778300    3.24097800   -0.56691700
 C    0.23241200    2.63603000   -0.23934500
 C   -1.19645300    0.75210200    0.54724100
 C   -1.40426600   -0.06090400    1.67670500
 C   -2.67741500   -0.54892200    1.97022200
 C   -3.76802000   -0.24229300    1.15320700
 C   -3.57338100    0.55820200    0.02644700
 C   -2.30151800    1.04592600   -0.27223000
 H    3.48332100    0.55910900   -0.12569800
 H    3.58912200    2.96759700   -0.73898200
 H    1.47104600    4.27258800   -0.90945700
 H   -0.67859900    3.22729300   -0.29263400
 H   -0.57564100   -0.29854700    2.33734600
 H   -2.81224000   -1.17117700    2.85098300
 H   -4.75760000   -0.62695000    1.38894200
 H   -4.40881700    0.79439000   -0.62891500
 H   -2.15238100    1.64301500   -1.16768300
 I    1.29416400   -1.82455100   -0.39134400
 Pd   2.10601400    0.18760800    2.13299100
 C    1.94909300   -0.65167000    4.68756500
 O    2.96982600   -0.07264100    4.19651400
 O    0.89153200   -0.88491300    4.04659600
 C    2.04604100   -1.12105200    6.14049800
 H    1.05156500   -1.26262900    6.57004600
 H    2.57551900   -2.08061900    6.17200800
 H    2.62003000   -0.40673300    6.73719300
 
29 
5 SCF Done: -829.4679974  
 C    0.01573200    1.67876900    0.75436300
 C    0.99299800    1.30306800    1.69329500
 C    2.25510200    1.89091800    1.68723700
 C    2.52735900    2.89945800    0.75532300
 C    1.55951300    3.28881400   -0.17724100
 C    0.30793700    2.67447400   -0.18895400
 C   -1.24296300    0.91298700    0.82771000
 C   -1.65173200    0.44336700    2.10328800
 C   -2.73661100   -0.43854100    2.23845700
 C   -3.45102900   -0.83010300    1.11150600
 C   -3.08025800   -0.33509300   -0.14680100
 C   -1.98591100    0.51525300   -0.29344300
 H    3.01218600    1.56877500    2.39570900
 H    3.50048000    3.38348200    0.75775300
 H    1.78449800    4.07059000   -0.89678500
 H   -0.44129300    2.96923800   -0.91967800
 H   -1.28605800    0.97174200    3.00299900
 H   -3.02300000   -0.78759200    3.22580800
 H   -4.29547900   -1.50559300    1.20408500
 H   -3.64155500   -0.63670600   -1.02691300
 H   -1.67874200    0.83969800   -1.28292300
 Pd   0.47732400   -0.17370600    2.89650400
 C    1.85274100   -1.73554000    4.32806700
 O    2.35208900   -0.79810100    3.59477100
 O    0.60566600   -1.91657800    4.35587900
 C    2.79948100   -2.58555000    5.13651900
 H    2.24768700   -3.35673800    5.67491500
 H    3.53873500   -3.04593100    4.47467000
 H    3.34336000   -1.95474300    5.84621700

36 
6 SCF Done: -1046.523478 
 C    0.16484900    1.34777100    0.72847400
 C    1.41524300    0.69290300    0.81441000
 C    2.57388300    1.38053100    0.41902900
 C    2.51839300    2.70718100   -0.01418500
 C    1.29102700    3.36896000   -0.07632700
 C    0.13244500    2.68645800    0.28436000
 C   -1.14013500    0.70424000    1.06017600
 C   -1.34483000   -0.00496700    2.25730700
 C   -2.59362500   -0.55226500    2.55465100
 C   -3.66549900   -0.40987700    1.67032500
 C   -3.47562100    0.28894000    0.47723700
 C   -2.22810100    0.83880900    0.17947900
 H    3.51901100    0.84683300    0.41649600
 H    3.43344500    3.21731700   -0.30928500
 H    1.23399200    4.40460300   -0.40444600
 H   -0.82697800    3.19777400    0.24318500
 H   -0.52216300   -0.11984500    2.95490500
 H   -2.72867900   -1.09322700    3.48842600
 H   -4.63510000   -0.84229100    1.90608000
 H   -4.29607000    0.39958600   -0.22841000
 H   -2.08093300    1.36479000   -0.75978400
 Pd   1.68137500   -1.15574500    1.46521600
 C    1.74454700   -2.03685600    3.90046600
 O    1.50518800   -0.81880300    3.56479500
 O    1.95535700   -2.93431200    3.05041300
 C    1.78138100   -2.34885200    5.38810200
 H    1.84232200   -3.42648500    5.55038100
 H    2.65406500   -1.86482100    5.83968400
 H    0.89234500   -1.94252700    5.87963100
 O    1.85315200   -1.80863100   -0.47338200
 C    3.02711100   -1.78338800   -1.02881300
 O    4.08114200   -1.36547600   -0.54312300
 C    3.00049900   -2.33779700   -2.46066000
 H    2.48965800   -1.62413900   -3.11692400
 H    4.01879700   -2.49221200   -2.82426600
 H    2.43853700   -3.27556900   -2.50032000
 
36 
7-ts SCF Done: -1046.4891243   
 C    0.18535200    1.72527600    0.67932200
 C    1.36759000    0.97206800    0.87678000
 C    2.60225600    1.53695600    0.54259200
 C    2.67066800    2.84213600    0.04343400
 C    1.50475600    3.59374000   -0.13516300
 C    0.26629800    3.03381000    0.17748900
 C   -1.06551900    1.00682400    0.97220200
 C   -0.94719400   -0.18553100    1.74399000
 C   -2.07469100   -1.01972000    1.84071600
 C   -3.30044200   -0.67310800    1.26966100
 C   -3.41684500    0.52985400    0.56934500
 C   -2.30344600    1.35484900    0.41155400
 H    3.50184600    0.94644800    0.68613300
 H    3.63810500    3.27745900   -0.20195200
 H    1.56080900    4.61129900   -0.51594400
 H   -0.63968500    3.62041700    0.03731400
 H   -0.36420400   -0.33074500    2.98911900
 H   -1.99292500   -1.94175300    2.40992500
 H   -4.15957600   -1.33198100    1.37405500
 H   -4.36831400    0.81471300    0.12502300
 H   -2.38680300    2.25256500   -0.19630200
 Pd   1.13751100   -0.78952500    1.75947200
 C    0.22962400   -1.89131000    4.29235000
 O   -0.33607700   -0.74105700    4.28787600
 O    0.81062200   -2.41728500    3.31095200
 C    0.18097900   -2.65416200    5.61001400
 H    0.56905500   -3.66587000    5.48365500
 H    0.78574800   -2.12361200    6.35316400
 H   -0.84535700   -2.68424800    5.98767400
 O    3.15126100   -1.26149400    1.48292500
 C    3.37047900   -2.27436000    0.70021700
 O    2.53260600   -2.92640900    0.07504400
 C    4.86362000   -2.62282600    0.59314900
 H    5.41673200   -1.77463100    0.17494700
 H    5.27721400   -2.81812000    1.58799400
 H    5.00283000   -3.49910900   -0.04360700

28 
8 SCF Done: -817.4222493
 C   -1.24469400    2.66224400   -1.48606700
 C   -0.13778500    2.43370000   -0.62505600
 C    0.74662100    3.48576700   -0.37382900
 C    0.54782200    4.74538800   -0.96008900
 C   -0.54185100    4.96242900   -1.80567800
 C   -1.43752300    3.92019700   -2.06817900
 C   -2.08818900    1.46952800   -1.65668800
 C   -1.61175200    0.35004100   -0.92276200
 C   -2.32021200   -0.85203700   -0.99526200
 C   -3.48092800   -0.95436900   -1.77762200
 C   -3.94334900    0.15013200   -2.49584000
 C   -3.24646500    1.36173200   -2.43463700
 H    1.59837200    3.32447000    0.28385800
 H    1.24572000    5.55601800   -0.75484200
 H   -0.69626500    5.93909900   -2.26051300
 H   -2.28605800    4.09467000   -2.72828700
 H   -1.96621900   -1.71692800   -0.43785400
 H   -4.02272100   -1.89806400   -1.82457000
 H   -4.84367400    0.07120200   -3.10231300
 H   -3.61167700    2.22008800   -2.99676600
 Pd   0.04588700    0.60784500    0.15362200
 O    1.89280000    0.48303000    1.49586400
 C    1.61412400   -0.72831300    1.74688200
 O    0.60933500   -1.32029000    1.24901600
 C    2.50451600   -1.49491100    2.71959700
 H    3.52736700   -1.11153500    2.68734500
 H    2.12366300   -1.35900800    3.73879000
 H    2.48984100   -2.56383900    2.49291800
 
54 
9-ts SCF Done: -1635.9480295 
 C   -0.34044000    2.43268200    1.10920800
 C    0.96980900    1.90300600    1.04038100
 C    2.03276100    2.73436200    0.68791700
 C    1.80217900    4.08411700    0.38510300
 C    0.50823500    4.60584700    0.43805400
 C   -0.55985800    3.78250600    0.80239400
 C   -1.35403500    1.45492600    1.52667200
 C   -0.82454800    0.16431700    1.81021600
 C   -1.72973000   -0.82682200    2.20773200
 C   -3.10349300   -0.56922700    2.33122600
 C   -3.60297100    0.70225300    2.05335400
 C   -2.72505200    1.71161200    1.65065800
 H    3.03720400    2.32525500    0.65784600
 H    2.63654300    4.72607900    0.10755000
 H    0.32963300    5.65273600    0.20122000
 H   -1.56473700    4.19779500    0.85128300
 H   -1.37174800   -1.82645200    2.43645700
 H   -3.77697300   -1.36455100    2.64598200
 H   -4.66692500    0.90933600    2.14698000
 H   -3.11592100    2.70301600    1.42925100
 Pd   1.18148900   -0.04876600    1.50807400
 Si   1.84700300   -1.50233400    3.75943800
 Si   1.44264400   -2.90325800    1.68272800
 C    2.73697800    0.13795500    4.15419800
 H    3.19835400    0.04874300    5.14851700
 H    3.50970100    0.34533400    3.41098800
 H    2.04248800    0.98148200    4.16255700
 C    0.32546900   -1.60438700    4.90325900
 H   -0.16042900   -2.58491800    4.88474800
 H    0.65230900   -1.41348700    5.93387400
 H   -0.41893600   -0.85131400    4.63443200
 C    3.09818300   -2.77809000    4.48411700
 H    4.08840800   -2.64991000    4.03493900
 H    3.19531600   -2.57181900    5.55808500
 H    2.80825200   -3.82629400    4.37030100
 C    3.12084600   -3.66492700    1.20298800
 H    3.58125200   -3.04042800    0.43293700
 H    3.82143800   -3.79108700    2.03144900
 H    2.93735300   -4.65499000    0.76435000
 C    0.55876700   -2.64056600    0.01545100
 H    0.50678300   -3.63121900   -0.46142300
 H   -0.45445800   -2.24507300    0.10477700
 H    1.15770400   -1.98235000   -0.62005500
 C    0.42004300   -4.27417500    2.55812500
 H    0.38295800   -5.14748200    1.89398800
 H    0.84580500   -4.59860300    3.51234700
 H   -0.61240800   -3.96007200    2.74170100
 O    3.33664900   -0.01854200    1.10971800
 C    3.85076000   -0.38337800   -0.01580300
 O    3.28277500   -0.96841400   -0.94923000
 C    5.33832400   -0.01565800   -0.15494500
 H    5.88931200   -0.29143200    0.74970100
 H    5.77606400   -0.50836700   -1.02611300
 H    5.43662200    1.06975600   -0.27399500

54
10 SCF Done: -1635.9546067 
 C    0.14930500    2.21662600    1.43860100
 C    1.43793700    1.63865800    1.41416900
 C    2.54298500    2.47657600    1.24791700
 C    2.38635400    3.86297100    1.11546100
 C    1.10749400    4.42584600    1.13908600
 C   -0.01035500    3.60437000    1.29745000
 C   -0.95202700    1.25129900    1.62184600
 C   -0.57889500   -0.11412900    1.78291400
 C   -1.58922500   -1.06419400    1.96267500
 C   -2.94264600   -0.70099000    1.97407800
 C   -3.30391600    0.63498900    1.80882900
 C   -2.31187200    1.59981800    1.63380000
 H    3.54053400    2.04128600    1.22494800
 H    3.25859500    4.50436800    0.99384300
 H    0.97941000    5.50144100    1.03410600
 H   -1.00124400    4.05519300    1.31067300
 H   -1.33163300   -2.10721800    2.10464600
 H   -3.70523200   -1.46420300    2.11511500
 H   -4.35174400    0.92758800    1.81567600
 H   -2.60119000    2.63936800    1.49857800
 Pd   1.41267900   -0.48875100    1.53847600
 Si   1.52733600   -0.63019900    3.87250800
 Si   1.32860000   -2.97728700    1.28361100
 C    1.61202500    1.12040900    4.61318700
 H    1.73278900    1.05361200    5.70379500
 H    2.45178900    1.68562900    4.20105900
 H    0.70065300    1.68623500    4.39977900
 C    0.16935700   -1.50846300    4.87303700
 H    0.05343500   -2.55921900    4.60266200
 H    0.43915700   -1.45823500    5.93705000
 H   -0.79733800   -1.01426400    4.74377700
 C    3.19771600   -1.46745700    4.23219100
 H    3.94441200   -1.12197000    3.51202300
 H    3.53796600   -1.22035600    5.24709100
 H    3.13111000   -2.55672200    4.14949900
 C    3.05584900   -3.73279700    0.92439200
 H    3.49352700   -3.28591000    0.02704800
 H    3.75612200   -3.56693200    1.74940200
 H    2.97413900   -4.81578400    0.75625600
 C    0.31104000   -3.29661100   -0.31071400
 H    0.33246100   -4.35798900   -0.59587000
 H   -0.73554200   -2.99620400   -0.19288000
 H    0.73538300   -2.70484700   -1.12746600
 C    0.60474000   -4.21981600    2.57155400
 H    0.60724200   -5.22875300    2.13596300
 H    1.20824900   -4.25961900    3.48590300
 H   -0.42634900   -3.99728000    2.86733900
 O    3.58059900   -0.53494200    1.06981100
 C    3.48579600   -0.52478600   -0.20671500
 O    2.39210000   -0.59689500   -0.81423900
 C    4.78476200   -0.38017100   -0.99339400
 H    5.60933100   -0.87856100   -0.47706000
 H    4.66732600   -0.78435900   -2.00136800
 H    5.03265900    0.68434900   -1.07641100
 
54 
11-ts SCF Done: -1635.951346 
 C    2.43990300   -0.27923800   -0.67576300
 C    1.48372500   -1.09059300   -0.02269000
 C    1.73486300   -2.45615400    0.12404100
 C    2.93170900   -3.02125200   -0.33193700
 C    3.87707200   -2.21655400   -0.97229500
 C    3.62771300   -0.85548300   -1.15433600
 C    2.09482000    1.15544300   -0.80651000
 C    0.77231600    1.53877200   -0.44143500
 C    0.45971000    2.90335000   -0.45266400
 C    1.39359600    3.86925900   -0.84909200
 C    2.67290900    3.48097500   -1.24448200
 C    3.01825600    2.13024100   -1.21649500
 H    0.98241500   -3.08883400    0.58792700
 H    3.12101200   -4.08523500   -0.20046600
 H    4.80359600   -2.65011000   -1.34301500
 H    4.35793800   -0.25177400   -1.68879200
 H   -0.52559100    3.23004600   -0.14918200
 H    1.11573700    4.92158000   -0.84765700
 H    3.40399600    4.22330500   -1.55747800
 H    4.02732200    1.83618000   -1.49512500
 Pd  -0.41755500   -0.08744800   -0.06494800
 Si   0.44122900    0.03506600    2.13065600
 Si  -2.62229700    0.98842300   -0.39727500
 C    0.05327800   -1.61195700    2.99422300
 H   -0.15985600   -1.43504800    4.05645400
 H   -0.81823000   -2.07952300    2.52811900
 H    0.89302900   -2.30931900    2.92179900
 C    2.21249500    0.56703600    2.57527200
 H    2.49980700    1.48962300    2.06406600
 H    2.25532800    0.75191100    3.65727400
 H    2.94586200   -0.20343300    2.32591500
 C   -0.67305100    1.35306400    2.94734600
 H   -1.72910900    1.07675500    2.87853000
 H   -0.41254200    1.45842400    4.01047200
 H   -0.54537700    2.32562200    2.46352100
 C   -3.93782400    0.07714500    0.66352000
 H   -3.80555200   -1.00459100    0.58203100
 H   -3.83607200    0.33877600    1.72422400
 H   -4.95850000    0.34201000    0.35390800
 C   -3.16751500    0.79479800   -2.22463100
 H   -4.21912700    1.07945800   -2.37206200
 H   -2.55213400    1.43038300   -2.87302000
 H   -3.02534400   -0.23683700   -2.55794500
 C   -2.98678100    2.84207500   -0.00568100
 H   -4.07282300    3.00354200   -0.04958400
 H   -2.65308800    3.13682800    0.99593000
 H   -2.53066400    3.52653900   -0.72918800
 O   -1.54185800   -1.94320200    0.19403100
 C   -1.62107800   -2.47677500   -0.97670400
 O   -1.19475400   -1.96085100   -2.02360600
 C   -2.33616900   -3.83037600   -1.01963600
 H   -3.41381900   -3.67557200   -0.89123600
 H   -2.16218700   -4.32437900   -1.97789400
 H   -1.99885000   -4.47024600   -0.19878000
 
54 
12 SCF Done: -1636.000639 
 C    0.14088900    1.55249100    0.45053600
 C    1.50668300    1.41174600    0.80924700
 C    2.38943600    2.40091000    0.32701300
 C    1.96198300    3.46833000   -0.46854100
 C    0.61303700    3.59206700   -0.80366500
 C   -0.28812700    2.63284600   -0.33815200
 C   -0.89507000    0.57078400    0.91848300
 C   -1.40664000   -0.45918100    0.09162500
 C   -2.41756100   -1.28265400    0.62959000
 C   -2.91699400   -1.11245000    1.91967400
 C   -2.39846700   -0.09762000    2.72397600
 C   -1.39746100    0.72946500    2.22125600
 H    3.44541900    2.33056100    0.57655100
 H    2.68291400    4.20373400   -0.82256900
 H    0.26424900    4.42284000   -1.41313100
 H   -1.34511200    2.71932800   -0.58466500
 H   -2.82596800   -2.08864400    0.02413500
 H   -3.69750300   -1.77060700    2.29496200
 H   -2.76898700    0.04928600    3.73591500
 H   -0.98641600    1.52223600    2.83894600
 Pd   2.12848100   -0.30090800    1.66182700
 Si   2.75638600    0.89185800    3.52672300
 Si  -0.87142700   -0.84861400   -1.69826500
 C    4.62316100    1.31986200    3.43797700
 H    4.97345600    1.78573100    4.36993700
 H    5.21317100    0.41272800    3.26758100
 H    4.83793600    2.01315800    2.61705200
 C    1.88060000    2.52553200    4.00094300
 H    0.81394900    2.36223200    4.19192500
 H    2.32062900    2.95191600    4.91317800
 H    1.96113800    3.26705800    3.20038900
 C    2.54207000   -0.27944000    5.02375900
 H    2.97435200   -1.25768400    4.79282400
 H    3.02191300    0.11869200    5.92885500
 H    1.47962500   -0.43567500    5.24287200
 C   -0.88130600   -2.73448400   -1.91266300
 H   -0.10452100   -3.15134800   -1.26255000
 H   -1.83881200   -3.20786100   -1.67006000
 H   -0.63571300   -2.99815700   -2.94889200
 C    0.83844100   -0.25736700   -2.22686400
 H    1.02990100   -0.60729400   -3.25036500
 H    0.94761200    0.82894100   -2.20659300
 H    1.59058700   -0.69885600   -1.56730900
 C   -2.17977700   -0.08965700   -2.86192900
 H   -1.97882900   -0.35637500   -3.90692200
 H   -3.19027800   -0.43600700   -2.61601600
 H   -2.17778900    1.00381200   -2.79159700
 O    2.74250500   -2.33551300    2.29054800
 C    2.37651700   -2.94154400    1.23091300
 O    1.89269800   -2.36018200    0.22372600
 C    2.50384200   -4.46396200    1.21172900
 H    3.23174200   -4.80747600    1.95037200
 H    1.52998500   -4.90569100    1.45354100
 H    2.78454300   -4.80821400    0.21258900
 
54 
13-ts SCF Done: -1635.9674172   
 C    0.02220400   -1.78587500   -0.46579400
 C   -1.25095500   -1.17012800   -0.72118700
 C   -1.81943200   -1.40945300   -2.00522600
 C   -1.20924300   -2.21222100   -2.97134900
 C    0.00262700   -2.83337400   -2.67895900
 C    0.60531700   -2.61197400   -1.43758700
 C    0.78050600   -1.62649900    0.82172800
 C    2.03331900   -0.96034500    0.90392500
 C    2.66594600   -0.93799300    2.16371200
 C    2.12749100   -1.54839300    3.29640600
 C    0.91192000   -2.21939400    3.19263500
 C    0.25598400   -2.25465400    1.96386100
 H   -2.78276300   -0.96612700   -2.23809200
 H   -1.68194600   -2.35269500   -3.94103700
 H    0.48438200   -3.48067300   -3.40810600
 H    1.55656600   -3.08814900   -1.21361700
 H    3.61472100   -0.41885800    2.26838100
 H    2.65452900   -1.49902400    4.24639900
 H    0.47468000   -2.71523300    4.05611800
 H   -0.68278200   -2.79049600    1.87660600
 Pd  -1.05968100    0.92460400   -0.60349500
 Si  -2.65575400   -0.54258000    0.62508400
 Si   3.04488300   -0.13541000   -0.50581300
 C   -4.19390300    0.33645100   -0.10853400
 H   -5.05633500    0.19204100    0.55803700
 H   -4.01195900    1.40839600   -0.22370900
 H   -4.47449400   -0.06303400   -1.08978700
 C   -3.41286800   -2.27111100    1.04200400
 H   -2.71917400   -2.94770200    1.55220700
 H   -4.28675700   -2.14348400    1.69568000
 H   -3.74927500   -2.78005800    0.13085100
 C   -2.27586500    0.21445300    2.33515300
 H   -2.15442600    1.29781800    2.24738000
 H   -3.09788700    0.00396300    3.03454700
 H   -1.35502300   -0.18924300    2.76361600
 C    3.99992100    1.33706800    0.20947100
 H    3.28278000    2.11918000    0.47990900
 H    4.62809600    1.09897700    1.07446100
 H    4.65879000    1.74369500   -0.56852500
 C    2.11780600    0.51535700   -2.00914000
 H    2.85490000    0.90064300   -2.72743000
 H    1.50083100   -0.22995000   -2.51420900
 H    1.48825500    1.35085700   -1.68376000
 C    4.32005100   -1.44163200   -1.07486500
 H    5.01904800   -1.00207000   -1.79733300
 H    4.90801600   -1.82980400   -0.23494500
 H    3.83523400   -2.29434700   -1.56244300
 O   -1.04314000    3.09970200   -0.42480200
 C    0.08356800    3.61540500   -0.10141600
 O    1.16850000    3.02312500    0.05303900
 C    0.03637500    5.14130300    0.10861200
 H   -0.34389100    5.63208300   -0.79407800
 H   -0.65914500    5.38240600    0.92037500
 H    1.02713300    5.53382800    0.35011300
 
54 
14 SCF Done: -1635.9853403   
 C   -1.10874400   -0.92615200    1.08691100
 C    0.06841900   -1.59873600    0.56477600
 C    1.03719300   -2.03384300    1.54431600
 C    0.82394100   -1.82914700    2.93954300
 C   -0.32790600   -1.21952700    3.38943900
 C   -1.29073500   -0.77977100    2.45638900
 C   -2.24504300   -0.49349200    0.20162900
 C   -2.50850300    0.85024300   -0.17048200
 C   -3.62653400    1.07869100   -1.00302000
 C   -4.47375200    0.06118600   -1.43681300
 C   -4.23067600   -1.24694100   -1.02168300
 C   -3.12971600   -1.50786800   -0.21009400
 H    1.79674700   -2.76220700    1.26645100
 H    1.56997900   -2.19240300    3.64311400
 H   -0.50066200   -1.07542800    4.45341000
 H   -2.20621700   -0.31392600    2.81361100
 H   -3.84657300    2.09417200   -1.32458200
 H   -5.32033300    0.29095400   -2.07967700
 H   -4.89146400   -2.05693400   -1.32164200
 H   -2.94152300   -2.52155900    0.12941300
 Pd   1.81348100   -0.24405400    0.62732800
 Si   0.27269500   -2.26082300   -1.21808300
 Si  -1.55676800    2.45097800    0.29656100
 C    2.02653000   -2.95311200   -1.46490400
 H    2.10807600   -3.37183200   -2.47663000
 H    2.77493900   -2.16302900   -1.35401500
 H    2.26893200   -3.75595200   -0.75870200
 C   -0.86230300   -3.77384100   -1.53677400
 H   -1.90918300   -3.49460000   -1.68267100
 H   -0.52891900   -4.29428500   -2.44385100
 H   -0.81623100   -4.49361300   -0.71039500
 C   -0.04345300   -0.96305300   -2.54957700
 H    0.68007400   -0.14607000   -2.44641700
 H    0.07789000   -1.41507100   -3.54294700
 H   -1.05318800   -0.54638900   -2.49223200
 C   -0.64362600    3.10010800   -1.22453400
 H    0.23403900    2.48853500   -1.46608100
 H   -1.29644000    3.12684100   -2.10497100
 H   -0.29404400    4.12431800   -1.04086400
 C   -0.38698200    2.36122300    1.77005600
 H    0.05687000    3.35429400    1.91851900
 H   -0.89881700    2.07523600    2.69376500
 H    0.43046900    1.64993100    1.59370500
 C   -2.90288100    3.72488900    0.76913600
 H   -2.42423100    4.66269300    1.07690000
 H   -3.58450800    3.96302400   -0.05452100
 H   -3.50998600    3.37257300    1.61108100
 O    3.18173900    1.33732800    0.08104400
 C    3.13103000    1.82662900   -1.10230300
 O    2.31169300    1.56444200   -2.00302000
 C    4.21914200    2.88145000   -1.38350200
 H    4.02843600    3.77445900   -0.77665900
 H    5.20339600    2.50016800   -1.09229300
 H    4.22507400    3.16276200   -2.43938200

46 
15 SCF Done: -1280.6691056 
 C   -1.39157300   -0.89457400    1.07016200
 C   -0.23862700   -1.66813800    0.77319300
 C    0.60805100   -1.99810300    1.85088000
 C    0.34075400   -1.60935600    3.16434100
 C   -0.80611100   -0.86878200    3.44013800
 C   -1.66162100   -0.52010000    2.39570300
 C   -2.38797900   -0.49113900    0.02293800
 C   -2.50997800    0.84386700   -0.44507800
 C   -3.49944300    1.09489800   -1.41724200
 C   -4.34570300    0.09802700   -1.90506800
 C   -4.22543500   -1.20165600   -1.41918400
 C   -3.25283800   -1.48516500   -0.46097600
 H    1.50836200   -2.57601500    1.66351800
 H    1.02235200   -1.88798900    3.96333400
 H   -1.03957500   -0.56879400    4.45800900
 H   -2.56810500    0.03992700    2.60550200
 H   -3.61608300    2.09993200   -1.81169200
 H   -5.09427100    0.33918900   -2.65479800
 H   -4.88401800   -1.98888500   -1.77568800
 H   -3.16521500   -2.49200800   -0.06332900
 Si   0.26113200   -2.33261700   -0.95048200
 Si  -1.47133900    2.34264400    0.13631300
 C    2.11439600   -2.74211700   -0.90922800
 H    2.44231000   -3.03793200   -1.91247200
 H    2.71932500   -1.88070000   -0.60648800
 H    2.35231300   -3.57244800   -0.23598500
 C   -0.66958200   -3.94014000   -1.33393200
 H   -1.73569800   -3.76453500   -1.50297100
 H   -0.26269900   -4.40739400   -2.23854000
 H   -0.57220800   -4.66179200   -0.51555800
 C   -0.00649600   -1.09723700   -2.35783000
 H    0.54267500   -0.16679500   -2.18133500
 H    0.37130600   -1.52966300   -3.29221400
 H   -1.05888800   -0.84393000   -2.50496300
 C   -1.65015600    3.71945700   -1.15838300
 H   -1.36322400    3.38372600   -2.16057300
 H   -2.66849300    4.11822100   -1.21590900
 H   -0.99275500    4.55476200   -0.89080100
 C    0.37561500    1.96940400    0.30801900
 H    0.90318600    2.88451900    0.60285900
 H    0.58295300    1.20392300    1.05932200
 H    0.80551800    1.63516500   -0.64193600
 C   -2.13475900    3.02215400    1.77812300
 H   -1.66248300    3.98498500    2.00655100
 H   -3.21686800    3.18655900    1.73258400
 H   -1.93117300    2.34692500    2.61373000

54 
16-ts SCF Done: -1635.8634031 
 C   -1.24520200    2.75941200    0.08709000
 C   -0.46928000    2.71712000    1.30135000
 C    0.62966400    3.61274000    1.35062500
 C    0.86702000    4.57828700    0.37248300
 C    0.01789300    4.67400400   -0.73037700
 C   -1.01323900    3.74590200   -0.87895300
 C   -2.12730100    1.61522600   -0.21135200
 C   -1.69428900    0.38674900    0.32445400
 C   -2.35980900   -0.79275300   -0.01179000
 C   -3.49253800   -0.74415300   -0.83431900
 C   -3.94424300    0.47691900   -1.34370600
 C   -3.25479000    1.65247500   -1.04387200
 H    1.29203200    3.57788200    2.20651800
 H    1.70830900    5.25942900    0.47857600
 H    0.18494100    5.43076000   -1.49349400
 H   -1.60196400    3.73911500   -1.79304900
 H   -2.00134300   -1.74453100    0.36759100
 H   -4.02412000   -1.66286500   -1.07416200
 H   -4.82721100    0.51133200   -1.97761000
 H   -3.59750000    2.60245700   -1.44878800
 Pd  -0.03896900    0.45275400    1.39143900
 Si  -1.25379200    2.36936000    3.16773300
 Si  -1.49725500   -0.08496100    4.21163300
 C   -1.68601200    4.13239700    3.95158800
 H   -2.03855100    3.98963600    4.98433000
 H   -0.81939600    4.80129600    4.00642300
 H   -2.48705300    4.65403600    3.41455200
 C   -3.14147200    2.12551700    2.66947600
 H   -3.46241900    2.92391600    1.98755700
 H   -3.39108000    1.16119800    2.22510500
 H   -3.72089100    2.23816300    3.59467400
 C    0.44891500    2.31197500    4.17352400
 H    0.96449200    3.28200400    4.14258800
 H    0.19789500    2.13574600    5.22719100
 H    1.14029100    1.52620000    3.85878900
 C   -2.54218800    0.39983600    5.77016400
 H   -2.07043400    1.20156100    6.35096800
 H   -3.54604000    0.74124900    5.49418700
 H   -2.65836200   -0.46671700    6.43683600
 C    0.05323200   -0.91551000    4.99088900
 H    0.47508600   -0.29006100    5.78546200
 H   -0.21850500   -1.88257500    5.43718400
 H    0.84503500   -1.07847100    4.25478700
 C   -2.50846100   -1.53836500    3.46667600
 H   -1.89607300   -2.10872200    2.76048500
 H   -2.83589900   -2.22339900    4.26191700
 H   -3.39865700   -1.19788000    2.92792300
 O    2.06903000   -0.08034400    2.18692500
 C    1.98654400   -1.18481000    1.57350200
 O    0.96989000   -1.49819700    0.87438400
 C    3.11284300   -2.19773300    1.70519100
 H    4.04607200   -1.70001100    1.97727800
 H    2.85744600   -2.91068900    2.49751100
 H    3.23517500   -2.75858300    0.77519200
 
56 
17-ts SCF Done: -1647.9476685 
 Pd   1.47611300    0.29190300    1.04339800
 Si   2.46874000   -1.30845300    3.25446000
 Si   0.94979400   -2.43366800    1.65786200
 C    3.68420700    0.16075500    3.12022700
 H    4.26968600    0.17769500    4.05178400
 H    4.38677000    0.04866700    2.28912000
 H    3.17491400    1.12176200    3.01754700
 C    1.50612300   -1.03214700    4.87135200
 H    0.90034300   -1.89473200    5.16411800
 H    2.20556000   -0.81409100    5.68872600
 H    0.85231100   -0.16770200    4.72895700
 C    3.66980500   -2.78387100    3.54587000
 H    4.35325300   -2.91281900    2.69913300
 H    4.28146500   -2.57372000    4.43303800
 H    3.16045500   -3.73820200    3.71157200
 C    2.00512100   -3.59741400    0.57027900
 H    2.48660900   -3.04333500   -0.24049700
 H    2.77942100   -4.12222600    1.13838200
 H    1.35324400   -4.35359000    0.11406500
 C   -0.53046200   -1.87759500    0.59317900
 H   -1.19182000   -2.75006700    0.47757000
 H   -1.10086200   -1.05619100    1.03894100
 H   -0.21173700   -1.56164400   -0.40455600
 C    0.11395300   -3.56652700    2.97077300
 H   -0.41009600   -4.37903900    2.45092800
 H    0.81132000   -4.01868400    3.68280400
 H   -0.63312700   -3.00411500    3.54068000
 O    0.31597900    1.13689300    2.77518200
 C   -0.95121800    1.32812200    2.79737700
 O   -1.78064600    1.00867100    1.92488700
 C   -1.45597800    2.02742900    4.07399100
 H   -0.90773900    2.96208100    4.23149300
 H   -2.52692500    2.23295500    4.00635400
 H   -1.26534400    1.39190900    4.94674600
 C    0.88780300    1.26440000   -1.74427900
 C    1.87055700    1.36666100   -0.69402900
 C    2.93384100    0.39977000   -0.62333300
 C    3.00808400   -0.63541000   -1.59941600
 C    2.05719700   -0.72846300   -2.59300300
 C    1.00723900    0.21527400   -2.64991800
 C   -0.23727400    2.22544300   -1.90667900
 C   -0.41600200    2.88845800   -3.13215700
 C   -1.48191000    3.76884900   -3.32102500
 C   -2.39169800    3.99440200   -2.28605200
 C   -2.22700500    3.33005200   -1.06839300
 C   -1.15984100    2.45266900   -0.87246500
 H    3.83285500    0.63749300   -0.06316300
 H    3.84985600   -1.32369700   -1.57007100
 H    2.10981700   -1.51798300   -3.33806300
 H    0.24121300    0.11485500   -3.41467600
 H    0.30146100    2.72252300   -3.93163100
 H   -1.59738700    4.28120000   -4.27356100
 H   -3.22463900    4.67894500   -2.43007600
 H   -2.93621500    3.47926800   -0.25866600
 H   -1.07733800    1.91388100    0.06853800
 I    2.47242200    3.48886500   -0.11818500
 
61 
17a-ts SCF Done: -1667.9126289 
 Pd   1.46063400    0.32457300    1.00752700
 Si   2.45675900   -1.35214900    3.30001500
 Si   1.00458700   -2.49964900    1.69510000
 C    3.52467000    0.22810600    3.15707300
 H    4.07434200    0.31618000    4.10525000
 H    4.26381200    0.15571200    2.35453100
 H    2.95977500    1.15417200    3.01436200
 C    1.44159000   -1.15909700    4.89978500
 H    0.95586900   -2.09367300    5.19583400
 H    2.09144900   -0.84292000    5.72471900
 H    0.66404300   -0.40060200    4.76819300
 C    3.76910800   -2.71536600    3.57163400
 H    4.42679800   -2.80894200    2.70059200
 H    4.39829500   -2.44679800    4.42924400
 H    3.33794700   -3.70013600    3.77164600
 C    2.02045900   -3.35745900    0.33836000
 H    2.31776200   -2.65187700   -0.44166100
 H    2.92502900   -3.82305900    0.74356400
 H    1.42146400   -4.14843500   -0.12940100
 C   -0.63093200   -1.85250800    0.95687200
 H   -1.25052800   -2.72289600    0.70204100
 H   -1.18084000   -1.23855300    1.67478100
 H   -0.49069300   -1.26260100    0.04634300
 C    0.40179300   -3.88201700    2.88160400
 H   -0.12807100   -4.63833000    2.28896400
 H    1.20728400   -4.38951400    3.41979500
 H   -0.30549900   -3.49373200    3.62192400
 C    0.73386300    1.29778100   -1.71027600
 C    1.72667300    1.52162200   -0.69300600
 C    2.92455600    0.73781100   -0.67377600
 C    3.12608500   -0.25508900   -1.66805800
 C    2.17381700   -0.46166700   -2.64732200
 C    0.99197700    0.30439200   -2.65375300
 C   -0.53687400    2.06458600   -1.79881000
 C   -0.92612400    2.64246000   -3.01803900
 C   -2.13217500    3.33478600   -3.12955700
 C   -2.97423900    3.45875900   -2.02374600
 C   -2.60030400    2.88387900   -0.80695400
 C   -1.39424400    2.19378600   -0.69332600
 H    3.77762600    1.07731100   -0.09605300
 H    4.05758000   -0.81455900   -1.67130700
 H    2.32987700   -1.21092200   -3.41771400
 H    0.23308700    0.10586700   -3.40539000
 H   -0.26545100    2.56281200   -3.87645800
 H   -2.41028500    3.78174000   -4.08001900
 H   -3.91448100    3.99622600   -2.10957400
 H   -3.25652200    2.96451800    0.05575200
 H   -1.11704000    1.72690000    0.24631700
 I    1.96569900    3.62873800    0.06894600
 C   -0.37006100    2.17109300    3.03317300
 O   -0.25938800    1.00189500    2.64274800
 N   -1.23640200    2.58356500    3.98392100
 H    0.24403000    2.98028900    2.61115200
 C   -2.13655700    1.64381900    4.63761800
 H   -1.91918600    1.58539600    5.71053100
 H   -3.17663000    1.96472400    4.50977700
 H   -1.99982700    0.66243900    4.18557300
 C   -1.30062500    3.97722400    4.39424200
 H   -2.30328600    4.38562800    4.22162300
 H   -1.06454300    4.07961000    5.46011700
 H   -0.58181900    4.56484200    3.81933500

46 
17b-ts SCF Done: -1422.3751109 
 Pd   1.38255200    0.22169900    1.05763500
 Si   2.43561200   -1.22085800    3.08715500
 Si   0.95207100   -2.57582900    1.68480500
 C    4.07682400   -0.49624600    2.41066200
 H    4.92900800   -0.82304500    3.02294400
 H    4.23580200   -0.80290900    1.37344000
 H    4.04410200    0.59770000    2.41599000
 C    1.63901600   -0.09564500    4.41028800
 H    0.81378400   -0.62107300    4.90742400
 H    2.37844000    0.15851700    5.18233700
 H    1.23968900    0.82212700    3.97251800
 C    3.09681200   -2.68307700    4.18595000
 H    3.54664800   -3.49207700    3.59818100
 H    3.87767500   -2.29129400    4.85207500
 H    2.31750300   -3.12248600    4.81742800
 C    2.11760600   -3.69547100    0.67153300
 H    2.64791300   -3.06602400   -0.05000100
 H    2.85898700   -4.19856800    1.30263800
 H    1.55885900   -4.46599200    0.12502200
 C   -0.48522200   -2.08645500    0.52044600
 H   -0.98508700   -3.01555200    0.20477500
 H   -1.22784400   -1.46461000    1.03057700
 H   -0.15125800   -1.55001100   -0.37156900
 C    0.05125600   -3.68032800    2.97900200
 H   -0.61744900   -4.38323900    2.46508600
 H    0.74380900   -4.26297500    3.59366100
 H   -0.56598500   -3.07666100    3.65533700
 O    2.68698900   -0.56926900   -0.54487300
 C    2.28561800   -0.44718900   -1.75640600
 O    1.23055900    0.08084700   -2.15869400
 C    3.24009200   -1.06956300   -2.79405500
 H    4.28105100   -0.83071900   -2.55505900
 H    3.14329000   -2.16164400   -2.76580000
 H    2.99611200   -0.72436800   -3.80187000
 C    0.80414100    2.37528200    1.13232500
 O    0.18606300    1.78305500    2.07442000
 N    0.16471400    2.86603600   -0.00678100
 H    1.76113500    2.88932500    1.31998200
 C   -1.04713500    2.17362900   -0.43044800
 H   -1.60812500    1.88245000    0.45826500
 H   -1.65665500    2.85110400   -1.04105000
 H   -0.79482000    1.27797700   -1.01558500
 C    1.03172500    3.26932800   -1.10705100
 H    1.31977300    2.40468100   -1.72063900
 H    0.51170000    4.00565600   -1.73253400
 H    1.93330700    3.74421300   -0.70582600

41 
17c-ts SCF Done: -1402.2807456 
 Pd                 1.45215100    0.13655700    1.07994600
 Si                 2.49116200   -1.24304500    3.13618300
 Si                 0.94817300   -2.42445400    1.66788400
 C                  3.97007200   -0.05229400    2.80071700
 H                  4.75933500   -0.19403100    3.55762700
 H                  4.38264200   -0.22205300    1.80212400
 H                  3.63383300    0.98862300    2.82934200
 C                  1.50545700   -0.56610200    4.64011800
 H                  0.92871100   -1.36514100    5.12570200
 H                  2.17353300   -0.13002600    5.39681000
 H                  0.80723800    0.19909100    4.28892000
 C                  3.50348100   -2.71877300    3.94505300
 H                  4.14003400   -3.22104500    3.20323800
 H                  4.16712200   -2.33983900    4.73731900
 H                  2.85583600   -3.48344900    4.38793000
 C                  1.61111600   -3.14370800    0.02008300
 H                  1.57731000   -2.40200100   -0.78200900
 H                  2.65428400   -3.46730000    0.12911200
 H                  1.02062800   -4.02575700   -0.27251400
 C                 -0.90562000   -1.93726800    1.47100400
 H                 -1.57248700   -2.79336700    1.65920900
 H                 -1.15876900   -1.11197600    2.14159000
 H                 -1.07857000   -1.57253900    0.45333600
 C                  0.71553900   -4.09681000    2.68507500
 H                 -0.01367400   -4.74719500    2.17735600
 H                  1.65203000   -4.66029900    2.77894900
 H                  0.33959600   -3.91727000    3.70186200
 O                 -0.18833600    1.02162500    2.29180600
 C                 -0.48460400    2.25512200    2.45741600
 O                  0.08702300    3.27488400    2.04210900
 C                 -1.75352500    2.44397500    3.33987700
 H                 -1.55596600    2.08109000    4.35637500
 H                 -2.04726900    3.49796400    3.38709900
 H                 -2.58377700    1.84665200    2.94543200
 O                  3.17793900   -0.20324300   -0.28681400
 C                  3.21492400   -0.36898300   -1.54987700
 O                  2.29051700   -0.60743300   -2.34801000
 C                  4.65659500   -0.25568400   -2.12690200
 H                  5.06309400    0.74167900   -1.91917100
 H                  5.31759900   -0.97721900   -1.63162000
 H                  4.66595200   -0.43397700   -3.20738600

34  
18 SCF Done: -1173.9093803 
 Pd  -0.43858900    0.00027100   -0.00616000
 Si   1.18936800    1.62965600    0.00729500
 Si   1.18782400   -1.63060100   -0.00177400
 C    0.26098200    3.20393200   -0.58285600
 H    0.87700900    4.10699600   -0.46356000
 H   -0.01519600    3.11783000   -1.64003100
 H   -0.66803200    3.33268000   -0.01907900
 C    1.85855600    2.07358600    1.75196700
 H    2.46741200    1.26601200    2.17177900
 H    2.47467300    2.98367800    1.72540100
 H    1.02686000    2.25050300    2.44349900
 C    2.74393000    1.57117600   -1.12306200
 H    2.45517700    1.41242800   -2.16857000
 H    3.29183400    2.52253200   -1.06950600
 H    3.44185200    0.77201100   -0.85157300
 C    1.87825400   -2.07181300   -1.73869500
 H    1.05492600   -2.24971300   -2.43990700
 H    2.49041200   -1.26284500   -2.15077500
 H    2.49567200   -2.98082100   -1.70555000
 C    0.25105800   -3.20563300    0.57307400
 H    0.86804700   -4.10881000    0.45973200
 H   -0.03863400   -3.12177000    1.62681300
 H   -0.67059300   -3.33265500   -0.00306300
 C    2.72770400   -1.57515700    1.14869300
 H    3.27707900   -2.52585100    1.09870500
 H    3.42823700   -0.77433900    0.88920100
 H    2.42530800   -1.42043700    2.19095800
 O   -2.52522100    1.11928200    0.00272900
 C   -3.11979000    0.00181900   -0.01778600
 O   -2.52587100   -1.11597900   -0.04189100
 C   -4.65041000    0.00053600    0.02953600
 H   -5.05223900    0.91560300   -0.41326100
 H   -5.05162600   -0.87792200   -0.48282800
 H   -4.97676700   -0.04146400    1.07573500
 
56 
19-ts SCF Done: -1647.9554155 
 Pd  -1.10333800    0.18992400   -0.81059600
 C    1.19092500    2.44096900   -1.93257300
 C    1.10939700    1.26334600   -1.14292800
 C    1.76385200    1.21358900    0.10428400
 C    2.36457800    2.33851700    0.64902900
 C    2.35507200    3.54573000   -0.06058300
 C    1.78174500    3.57444300   -1.32451100
 C    0.79263300    2.56948300   -3.36190500
 C    1.61263900    3.31870000   -4.23045900
 C    1.28450400    3.48978500   -5.57416300
 C    0.12628200    2.90648100   -6.09158100
 C   -0.68577000    2.14700400   -5.24865100
 C   -0.36042700    1.97626500   -3.90237700
 H    1.78507500    0.27879500    0.64853500
 H    2.83097000    2.27304400    1.62909900
 H    2.80011100    4.44336900    0.35939100
 H    1.78293200    4.50348500   -1.88742400
 H    2.53596500    3.74695400   -3.85151600
 H    1.94276000    4.06826400   -6.21846500
 H   -0.13346000    3.03583100   -7.13961800
 H   -1.58836900    1.67588800   -5.62756400
 H   -1.02164100    1.37400000   -3.29125700
 I    1.31367200   -0.80328700   -2.33142700
 O   -2.37092300   -1.84378000   -1.59557200
 C   -2.81098800   -1.19364900   -2.58199500
 O   -2.53784600    0.02073200   -2.82879900
 C   -3.72755500   -1.91289000   -3.57848300
 H   -4.06968000   -2.87091800   -3.18036500
 H   -4.58620800   -1.28045900   -3.82504000
 H   -3.17653100   -2.09162400   -4.50901400
 Si  -1.03567200   -0.68997400    1.37318000
 Si  -2.24632200    2.03731600    0.12748100
 C   -3.85752000    1.70967100    1.11232200
 H   -3.66343800    1.38034100    2.13815700
 H   -4.44865500    2.63413700    1.16768900
 H   -4.47097000    0.94437200    0.62575900
 C   -2.83366500    2.97336200   -1.43265300
 H   -3.50493500    3.79363100   -1.14191300
 H   -1.99332300    3.40361400   -1.98577000
 H   -3.36201000    2.29535400   -2.10796400
 C   -1.28493200    3.33205700    1.15307800
 H   -1.92488500    4.21070100    1.31641000
 H   -0.97698100    2.95733300    2.13304700
 H   -0.38620800    3.66308400    0.62563800
 C   -0.51046800    0.28307700    2.93646800
 H   -1.30798200    0.94397400    3.29085500
 H   -0.27380200   -0.41821000    3.74800000
 H    0.37462100    0.90125600    2.75449000
 C   -2.68192700   -1.56803400    1.77469600
 H   -2.53493400   -2.30683700    2.57461400
 H   -3.46986000   -0.87897600    2.08991700
 H   -3.02239300   -2.08658100    0.87350600
 C    0.21639000   -2.13290100    1.21962700
 H    1.24931100   -1.81295000    1.05372900
 H    0.19113600   -2.73182300    2.14124700
 H   -0.06677100   -2.77653600    0.38179900
 
56 
20 SCF Done: -1648.0121771 
 Pd   0.52794300   -0.07423900    0.11507900
 C   -1.62807900    2.04309300    0.04868800
 C   -0.26042400    1.79116500   -0.26491300
 C    0.47297400    2.85498100   -0.81922700
 C   -0.07783300    4.11310900   -1.07141000
 C   -1.40930200    4.35699000   -0.74369700
 C   -2.16064400    3.32820300   -0.18590300
 C   -2.55638600    1.02087200    0.60847600
 C   -3.90428300    0.98797600    0.20390300
 C   -4.78958500    0.04383800    0.71794500
 C   -4.34998900   -0.90443100    1.64564700
 C   -3.01556500   -0.89703100    2.04654900
 C   -2.13778800    0.06201200    1.54124500
 H    1.51948200    2.71188700   -1.05994200
 H    0.53975800    4.89670200   -1.50539900
 H   -1.85583500    5.33480000   -0.90766500
 H   -3.19226800    3.51913400    0.09686600
 H   -4.24855500    1.68175400   -0.55707200
 H   -5.82148300    0.03369700    0.37435000
 H   -5.03813000   -1.65098300    2.03460200
 H   -2.62852400   -1.63713200    2.73947800
 H   -1.11650500    0.04275600    1.90600800
 I   -1.16949400   -1.59633600   -1.81398000
 O    1.32526000   -1.99228800    0.71454700
 C    0.80057200   -2.51822400    1.76661900
 O    0.10236700   -1.93477000    2.61304300
 C    1.09286800   -4.01331100    1.91995300
 H    2.13125400   -4.23594400    1.65799300
 H    0.87916200   -4.34365800    2.93903800
 H    0.45252700   -4.56592700    1.22382000
 Si   2.13877100   -0.05604000   -1.68356900
 Si   1.85233500    0.96311100    1.87412300
 C    3.24035300   -0.22035000    2.42584500
 H    3.79964900   -0.64017400    1.58621900
 H    3.94316000    0.31088400    3.08171000
 H    2.80664200   -1.05411600    2.98302900
 C    0.71206600    1.22546700    3.37540600
 H    1.30828800    1.62971500    4.20511900
 H   -0.09168000    1.93633800    3.15973100
 H    0.27590300    0.27316500    3.68408300
 C    2.67387000    2.66767400    1.61402200
 H    3.16081900    2.93318000    2.56263200
 H    3.44189800    2.68327000    0.83745000
 H    1.93832400    3.44244800    1.38487100
 C    3.72495100    0.92964800   -1.28959600
 H    4.21261500    0.60765700   -0.36637500
 H    4.42043800    0.73679300   -2.11844500
 H    3.56948600    2.01014500   -1.23986200
 C    2.69114700   -1.84195000   -1.94748100
 H    3.58521300   -1.84835800   -2.58662100
 H    2.91275300   -2.31885800   -0.99175900
 H    1.89201300   -2.41192200   -2.42564300
 C    1.47307800    0.67415100   -3.29993600
 H    1.09308400    1.69046800   -3.17833400
 H    2.29607300    0.69574200   -4.02891700
 H    0.66372300    0.05148400   -3.68493300
 
56 
21-ts SCF Done: -1647.9598563   
 Pd   0.36868400   -0.06019200    0.11072500
 C   -1.63824900    1.96599600   -0.46812400
 C   -0.26795600    1.67863700   -0.70307800
 C    0.49594600    2.58526600   -1.44974900
 C   -0.04645200    3.77132200   -1.94911300
 C   -1.37581100    4.08650800   -1.67222500
 C   -2.15004000    3.19326300   -0.93892100
 C   -2.51086800    0.96896300    0.19914200
 C   -3.90420200    1.04099100   -0.01027100
 C   -4.77149000    0.07731500    0.48995300
 C   -4.24500200   -1.00956300    1.18510500
 C   -2.86610500   -1.09713600    1.37266500
 C   -1.95304700   -0.11642000    0.92986400
 H    1.54523600    2.39052700   -1.62826400
 H    0.57775200    4.45115100   -2.52465700
 H   -1.80782300    5.02223900   -2.01935800
 H   -3.17974900    3.45677900   -0.71812300
 H   -4.31814300    1.83734400   -0.62141800
 H   -5.84121400    0.16034200    0.31009800
 H   -4.89869300   -1.79215700    1.56605900
 H   -2.49035300   -1.96437500    1.90832700
 H   -0.87702800   -0.56865100    1.99191500
 I   -0.66343600   -2.07888300   -1.82634800
 O    1.06245500   -1.83440000    1.33083600
 C    0.48478900   -1.97182700    2.42206800
 O   -0.45689100   -1.19251100    2.85534800
 C    0.85177900   -3.11770200    3.34001400
 H    1.79828700   -3.56155900    3.03062100
 H    0.90728100   -2.77276300    4.37578600
 H    0.06483000   -3.87735500    3.28450200
 Si   2.47041200   -0.25537000   -1.13868500
 Si   1.22544500    1.53241200    1.75698700
 C    2.49585300    0.63385000    2.87447500
 H    3.24391400    0.06884400    2.31219400
 H    3.02156300    1.37816000    3.48731900
 H    1.99111900   -0.05714100    3.55535700
 C   -0.17517400    2.11682100    2.90857700
 H    0.23658700    2.83852200    3.62773800
 H   -0.96979000    2.61330500    2.34484000
 H   -0.61846600    1.28926500    3.46601100
 C    2.06506100    3.16887800    1.24810100
 H    2.45879900    3.62426200    2.16731400
 H    2.89612200    3.05795300    0.55080500
 H    1.34358800    3.86176000    0.80886200
 C    3.91962500    0.92634100   -0.69886900
 H    4.14769600    0.96873000    0.36962400
 H    4.81051400    0.53970600   -1.21279800
 H    3.76448400    1.94978100   -1.05380700
 C    3.18230900   -1.98701300   -0.80935900
 H    4.09912500   -2.11432200   -1.40172400
 H    3.42484300   -2.12697700    0.24696400
 H    2.46137800   -2.75549000   -1.09514400
 C    2.28957000   -0.04881700   -3.02296100
 H    1.84685400    0.91061300   -3.30306400
 H    3.28502200   -0.11436600   -3.48457500
 H    1.65346400   -0.83898300   -3.42590600
 
56 
22 SCF Done: -1647.965609
 Pd                 0.20798400    0.10001100    0.08536400
 C                 -2.59493100    0.79109400   -0.41452600
 C                 -1.29435800    1.35973400   -0.42452200
 C                 -1.13057100    2.68196000   -0.84717700
 C                 -2.22348500    3.45075700   -1.25903900
 C                 -3.50548300    2.90176100   -1.24042700
 C                 -3.68164300    1.58538700   -0.82272200
 C                 -2.71166400   -0.62915900   -0.04312700
 C                 -3.92726800   -1.33215600   -0.04117600
 C                 -3.95296200   -2.70535600    0.20042500
 C                 -2.75210100   -3.38773000    0.39308700
 C                 -1.54026900   -2.68386700    0.38413000
 C                 -1.48619500   -1.29086700    0.22662400
 H                 -0.14968600    3.13732100   -0.84042100
 H                 -2.06632100    4.47709500   -1.58274900
 H                 -4.36330100    3.49221500   -1.55385800
 H                 -4.68094400    1.15875900   -0.83176700
 H                 -4.86377800   -0.81705100   -0.24390500
 H                 -4.90028000   -3.24007200    0.20740100
 H                 -2.75265900   -4.46734200    0.53416400
 H                 -0.62181000   -3.26026000    0.46780200
 H                 -0.13593900   -1.95693900    2.06627100
 I                  0.85856400   -1.34903800   -2.42230300
 O                  1.85158500   -1.35483900    1.01926800
 C                  1.73449800   -2.16875600    1.92040100
 O                  0.58302900   -2.43008100    2.54520200
 C                  2.88104900   -2.99785900    2.43940600
 H                  3.81625600   -2.62835200    2.02097600
 H                  2.90756900   -2.96661700    3.53209700
 H                  2.73268100   -4.04047900    2.14003400
 Si                 2.15403400    1.61490300   -0.45481500
 Si                -0.15905100    1.18742000    2.21104800
 C                  1.38062500    0.94313700    3.32934100
 H                  2.31698800    1.20343000    2.83047300
 H                  1.27806700    1.58198800    4.21683200
 H                  1.45471000   -0.09081400    3.67943800
 C                 -1.59086100    0.36355700    3.17226000
 H                 -1.74576500    0.90936700    4.11328400
 H                 -2.52322900    0.38974400    2.60260300
 H                 -1.39010900   -0.68124000    3.42788200
 C                 -0.59597000    3.03984400    2.30998800
 H                 -0.58696300    3.33530500    3.36804600
 H                  0.10188100    3.68458900    1.77446000
 H                 -1.59742600    3.22523000    1.91337700
 C                  2.47079200    3.25545900    0.51670800
 H                  2.53032700    3.12777900    1.60210000
 H                  3.43189700    3.66991000    0.18173500
 H                  1.70922000    4.01743900    0.31449800
 C                  3.78629400    0.64380900   -0.22110300
 H                  4.63668100    1.24950200   -0.56359000
 H                  3.95744100    0.37588400    0.82665000
 H                  3.75568100   -0.28140800   -0.80224100
 C                  2.18223700    2.22744900   -2.26812800
 H                  1.30988200    2.83883100   -2.52031800
 H                  3.08117000    2.83662300   -2.43971600
 H                  2.19352300    1.37570500   -2.95181800
 
50 
23-ts SCF Done: -1291.4671638
 C                 -2.47797400    1.10169300    1.33309400
 C                 -2.17905500    1.36756100   -0.02324900
 C                 -2.69538900    2.50121000   -0.64608400
 C                 -3.50892500    3.38551900    0.07744000
 C                 -3.80382700    3.13296800    1.41899900
 C                 -3.29173600    1.99354200    2.04499600
 C                 -1.88094400   -0.14263000    1.83525300
 C                 -1.05267600   -0.80198200    0.88855000
 C                 -0.49459300   -2.03493800    1.23324200
 C                 -0.72542100   -2.60041200    2.49519800
 C                 -1.51898400   -1.93455400    3.43040000
 C                 -2.09902500   -0.70800700    3.09834900
 H                 -2.46608600    2.68295300   -1.69192200
 H                 -3.91230600    4.27120900   -0.41031400
 H                 -4.43323000    3.82145100    1.97905800
 H                 -3.52739900    1.80284000    3.09038900
 H                  0.13508400   -2.56285700    0.52334700
 H                 -0.27650300   -3.55936100    2.74664800
 H                 -1.69596800   -2.37229800    4.41068100
 H                 -2.73856400   -0.20248200    3.81974500
 Pd                -0.95349800    0.06225100   -0.95029100
 C                  1.92566100    1.30352500    0.24863000
 C                  1.24604000    1.06662700   -0.96155800
 C                  1.08322000    2.07457600   -1.91996600
 C                  1.50277200    3.37173000   -1.63600600
 C                  2.11995600    3.66135200   -0.41828400
 C                  2.32369800    2.63331600    0.49692500
 C                  2.26923100    0.30737600    1.30710000
 C                  3.26762500   -0.65732700    1.10814500
 C                  3.65788200   -1.50372500    2.14667100
 C                  3.06206900   -1.39539400    3.40446100
 C                  2.07234400   -0.43444000    3.61584500
 C                  1.68312400    0.41162200    2.57750200
 H                  0.55895000    1.85130000   -2.84074500
 H                  1.33792400    4.15286000   -2.37416200
 H                  2.45376800    4.66957900   -0.18860000
 H                  2.82454900    2.83814600    1.43969300
 H                  3.74447700   -0.73714900    0.13732500
 H                  4.43426100   -2.24471400    1.97234700
 H                  3.36417000   -2.05756100    4.21213300
 H                  1.58949900   -0.35047000    4.58538400
 H                  0.89941300    1.14479000    2.73745800
 I                  1.47256600   -1.12703300   -2.02695200
 O                 -2.55098200   -1.00852800   -3.06251100
 C                 -2.14164200    0.05475200   -3.55119500
 O                 -1.35662800    0.89349300   -2.96191800
 C                 -2.57299000    0.47052600   -4.96272500
 H                 -3.17740600   -0.31165100   -5.42692900
 H                 -3.15364600    1.39844600   -4.91366700
 H                 -1.69164300    0.67372000   -5.58015100
 
54 
24-ts SCF Done: -1635.9371595 
 C                  2.56552200    0.62326700   -0.17362700
 C                  1.30664300    1.27675000   -0.14778400
 C                  1.27915800    2.65643600   -0.38488500
 C                  2.45234400    3.38749800   -0.61879100
 C                  3.68462900    2.73449400   -0.63326900
 C                  3.73778200    1.35613100   -0.41968000
 C                  2.54547600   -0.84262800    0.02829300
 C                  1.27158200   -1.47767000    0.01548100
 C                  1.22941000   -2.85884100    0.24282300
 C                  2.39205700   -3.60791600    0.46809800
 C                  3.63524800   -2.97890400    0.46661000
 C                  3.70465300   -1.60306700    0.24870000
 H                  0.33492000    3.19473100   -0.37346900
 H                  2.40002600    4.46162200   -0.78793400
 H                  4.60089600    3.29041700   -0.82126500
 H                  4.70065000    0.85218400   -0.46949700
 H                  0.27946100   -3.37965700    0.24960400
 H                  2.31818800   -4.67952400    0.64349200
 H                  4.54472800   -3.54957900    0.64167400
 H                  4.67527200   -1.11345800    0.27154400
 Pd                -0.27452900   -0.18766000   -0.26850000
 Si                -1.86982900   -1.95284000   -0.93809500
 Si                -0.78179600    0.89226200    1.87919600
 C                 -1.22575500   -3.04082000   -2.38910900
 H                 -1.96872400   -3.79179700   -2.69227500
 H                 -1.00662300   -2.41772300   -3.26487500
 H                 -0.30057600   -3.56374100   -2.12559200
 C                 -2.48447700   -3.20589600    0.39320400
 H                 -3.15079700   -2.70734300    1.10656500
 H                 -3.05897300   -4.01508000   -0.07904700
 H                 -1.67751600   -3.66548300    0.97329700
 C                 -3.51043000   -1.20707400   -1.60702000
 H                 -3.35449100   -0.71115400   -2.57250100
 H                 -4.27467800   -1.98238800   -1.75569200
 H                 -3.90661400   -0.45783800   -0.91438000
 C                 -2.45850900    0.23573900    2.47586900
 H                 -3.27141800    0.87935700    2.13290100
 H                 -2.64355000   -0.77813800    2.11298900
 H                 -2.45967600    0.20283900    3.57406200
 C                 -0.63484200    2.72308500    2.32306700
 H                 -0.90413900    2.81217700    3.38535200
 H                  0.38445400    3.09727800    2.20298800
 H                 -1.32016500    3.33476300    1.73253600
 C                  0.50864800    0.00265900    2.97933100
 H                  0.31368500    0.26982600    4.02872100
 H                  0.44988200   -1.08441300    2.88177800
 H                  1.52637900    0.30951700    2.72542400
 O                 -1.82916300    1.32309800   -0.06769700
 C                 -2.08147100    2.40123100   -0.77728100
 O                 -2.48019700    3.46137700   -0.29938800
 C                 -1.86855100    2.24738700   -2.28094200
 H                 -2.39678300    1.36444400   -2.65010000
 H                 -2.21654100    3.14073000   -2.80359700
 H                 -0.80231300    2.09725900   -2.48066300
 
54 
25 SCF Done: -1635.9756
C                 -2.23743700    1.96888200   -0.02269700
C                 -0.84917400    1.75063700    0.18288200
C                 -0.05435300    2.88789600    0.38586600
C                 -0.58239800    4.18875200    0.37139300
C                 -1.94589300    4.37699800    0.14828600
C                 -2.77132300    3.26556800   -0.04546600
C                 -3.03252700    0.73474400   -0.18277700
C                 -2.31388400   -0.49666000   -0.10549200
C                 -3.04903000   -1.68300300   -0.22567000
C                 -4.43717100   -1.68049200   -0.42298500
C                 -5.12736500   -0.47357600   -0.50551800
C                 -4.42121000    0.72366500   -0.38388900
H                  1.01462100    2.77780000    0.56741800
H                  0.06842400    5.04757000    0.53392800
H                 -2.36934600    5.37956800    0.13035800
H                 -3.83608000    3.42473700   -0.20834100
H                 -2.54743300   -2.64059200   -0.16770500
H                 -4.96942500   -2.62610500   -0.51205200
H                 -6.20441500   -0.45965200   -0.66058600
H                 -4.96348900    1.66488500   -0.44420600
Pd                -0.32217500   -0.31339900    0.14271600
Si                 0.18504000   -2.73435700    0.17610900
Si                 3.04182800    0.58677100   -1.11339500
C                 -0.57988000   -3.73785500    1.64416700
H                 -0.35933900   -4.81260100    1.57006200
H                 -0.17059200   -3.38397500    2.59957300
H                 -1.66761400   -3.62103300    1.70521600
C                 -0.25168200   -3.78703200   -1.38891500
H                  0.31866800   -3.43118800   -2.25687500
H                 -0.00821300   -4.85014700   -1.24801900
H                 -1.31103000   -3.71941000   -1.65987900
C                  2.07034600   -3.16143800    0.37194600
H                  2.52993100   -2.64812000    1.22561500
H                  2.22377500   -4.24071200    0.51516900
H                  2.63604800   -2.87209200   -0.52255500
C                  4.65388300   -0.38263000   -1.01898300
H                  5.30413400    0.01834200   -0.23804100
H                  4.45946300   -1.43649400   -0.79685400
H                  5.18326000   -0.33253800   -1.97838500
C                  3.35716200    2.43240100   -1.30228700
H                  3.92020200    2.62432600   -2.22405400
H                  2.41285000    2.98207800   -1.36104900
H                  3.93342400    2.82053000   -0.45856400
C                  1.94497800   -0.04020100   -2.49627200
H                  2.37893500    0.22262200   -3.46968400
H                  1.81973400   -1.12547500   -2.45509300
H                  0.94771400    0.40534300   -2.42331100
O                  2.11332800    0.30042900    0.34063300
C                  2.62012200    0.62766800    1.55717100
O                  3.73303900    1.10377300    1.68511800
C                  1.66846100    0.34930700    2.68807800
H                  1.37189200   -0.70351800    2.67612800
H                  2.14532200    0.60688700    3.63459900
H                  0.75153000    0.92966900    2.54085500