46
G, electronic energy = -1211.114967 a.u.
 N                  3.80963600    2.10473800    0.71865300
 C                  2.87018800    1.49607700    0.37819400
 Pd                 1.25827600    0.47791400   -0.10480100
 N                 -0.46522500   -0.52485600   -0.45487000
 C                 -1.38927400    0.26353300   -1.24849900
 H                 -2.41221800   -0.11340100   -1.20096000
 H                 -1.09176900    0.23411400   -2.31198000
 C                 -0.80558800   -1.74229500    0.02222100
 N                  0.25477400   -2.54098200    0.45004300
 C                  1.61040600   -2.47137900    0.12062500
 C                  2.32982300   -3.68376200    0.11798500
 C                  2.28475800   -1.26287500   -0.16232100
 C                  3.68482800   -3.71856600   -0.18898900
 C                  3.64476900   -1.33042300   -0.49831600
 C                  4.34965400   -2.53694500   -0.51616100
 H                  4.21260000   -4.66887600   -0.18715100
 H                  4.17792000   -0.42011200   -0.75564200
 H                  5.40445900   -2.54813100   -0.77873500
 C                 -3.18917900   -1.69478600    0.29303600
 C                 -3.37957500   -0.59413200    1.16582500
 C                 -4.33959100   -2.22478800   -0.33603800
 C                 -4.64575800   -0.05039800    1.37493700
 H                 -2.51736700   -0.18323800    1.68555200
 C                 -5.60039300   -1.67318100   -0.12317400
 C                 -5.76876300   -0.57842000    0.73111400
 H                 -4.75674500    0.79047600    2.05728800
 H                 -6.75478300   -0.15391800    0.90006600
 N                 -1.97514800   -2.33366500    0.11629500
 C                  4.99003800    2.76584200    1.14947000
 H                  5.80617900    2.04149600    1.22640300
 H                  5.26394600    3.54300800    0.43004000
 H                  4.82221300    3.22371700    2.12881600
 H                 -6.46262800   -2.10518500   -0.62708700
 C                 -1.36128500    1.71245600   -0.81665600
 C                 -2.44911600    2.57374600   -0.98641400
 C                 -0.09306000    3.43588900    0.09691600
 C                 -1.13076800    4.34927800   -0.04461800
 H                 -3.37447700    2.18900300   -1.40246900
 C                 -2.33438100    3.90477900   -0.59621500
 N                 -0.20320100    2.15082700   -0.27866200
 H                 -3.17411500    4.58453100   -0.71028500
 H                 -0.99860700    5.37732000    0.27644800
 H                  0.86141200    3.72651900    0.52489500
 H                  1.80160400   -4.60755200    0.34736800
 H                 -4.21058800   -3.08142700   -0.99183900
 H                 -0.08998200   -3.44270200    0.75234500

45
H, electronic energy = -1210.623335 a.u.
 N                 -4.25460000    1.57258700   -0.07593100
 C                 -3.16813100    1.12330500   -0.04152600
 Pd                -1.44067200    0.25608400   -0.00963600
 N                  0.27463500   -0.84579200   -0.04285600
 C                  0.02129100   -2.22307800    0.03325900
 H                  0.87543100   -2.88633200    0.03375400
 C                  1.54571200   -0.43046400   -0.17072100
 N                  1.79409400    0.93702400   -0.24653800
 C                  0.98621400    2.06264200   -0.13419200
 C                  1.67671100    3.29803600   -0.15439800
 C                 -0.42586100    2.03044100   -0.01344800
 C                  1.00577200    4.50693900   -0.04643000
 C                 -1.06201000    3.28334000    0.10282000
 C                 -0.38425900    4.50389800    0.08990900
 H                  1.56500600    5.44046100   -0.06424600
 H                 -2.14201500    3.31716300    0.21016100
 H                 -0.93645400    5.43727600    0.18337800
 C                  3.86802400   -0.98587600   -0.11167000
 C                  4.37445100   -0.11939100    0.90250300
 C                  4.84480000   -1.64590700   -0.90998200
 C                  5.74419000    0.07637800    1.07750700
 H                  3.67497000    0.36422000    1.57957400
 C                  6.20595500   -1.44144900   -0.72631600
 C                  6.67913000   -0.57113500    0.26616700
 H                  6.08422600    0.74027600    1.87189800
 H                  7.74567600   -0.41256500    0.40734600
 N                  2.55006100   -1.29178000   -0.31745100
 C                 -5.55706000    2.11011300   -0.17198500
 H                 -5.50506600    3.19668600   -0.30006400
 H                 -6.08336800    1.67815100   -1.03090500
 H                 -6.12786200    1.88949300    0.73708400
 H                  6.91371200   -1.96635000   -1.36726200
 C                 -1.26977200   -2.66193900    0.08038900
 C                 -1.66275800   -4.05522100    0.14508500
 C                 -3.58384200   -2.08957200    0.10951200
 C                 -3.99467900   -3.40193800    0.17147500
 H                 -0.87380500   -4.80398200    0.15419100
 C                 -2.97593900   -4.41361500    0.18844600
 N                 -2.29576200   -1.68735300    0.06495200
 H                 -3.25455500   -5.46567300    0.23485300
 H                 -5.05074200   -3.65026900    0.20899600
 H                 -4.32036400   -1.28787300    0.09555300
 H                  2.76219700    3.28899200   -0.25276100
 H                  4.48110000   -2.32398300   -1.67762600
 H                  2.77620000    1.13858700   -0.37433200

45
H', electronic energy = -1210.623049 a.u.
 N                  4.27066600    1.28533100    0.84381900
 C                  3.20568700    0.91650100    0.50509900
 Pd                 1.48252900    0.20624200   -0.01850900
 N                 -0.31342200   -0.66790000   -0.37109900
 C                 -0.21024100   -2.05329800   -0.59954200
 H                 -1.04166300   -2.57506100   -1.06562700
 C                 -1.48900200   -0.05413600   -0.12485200
 N                 -1.73678700    1.23293100   -0.05837400
 C                 -0.77580400    2.20649200   -0.22147000
 C                 -1.30183700    3.52068100   -0.37562400
 C                  0.64593900    2.05113100   -0.21913100
 C                 -0.49802000    4.63434700   -0.55289800
 C                  1.43332500    3.20531500   -0.40478900
 C                  0.89325000    4.48070500   -0.57472200
 H                 -0.94971100    5.61832700   -0.67432900
 H                  2.51599200    3.11122100   -0.43085400
 H                  1.54857200    5.33883200   -0.71806800
 C                 -3.93208900   -0.71899100    0.23013100
 C                 -4.58725000    0.48080400   -0.12205100
 C                 -4.72249000   -1.78835000    0.71081000
 C                 -5.97097400    0.58204100    0.00399300
 H                 -3.98238000    1.30949200   -0.46217500
 C                 -6.10366300   -1.66929200    0.82805500
 C                 -6.74815300   -0.48043300    0.47532400
 H                 -6.45058900    1.51949100   -0.27267700
 H                 -7.82703700   -0.38359200    0.56960600
 N                 -2.57101400   -0.94046100    0.09357600
 C                  5.51139600    1.77483400    1.30713300
 H                  5.46157800    2.86205400    1.43157400
 H                  5.76369200    1.32080300    2.27252000
 H                  6.30611200    1.53864500    0.59054100
 H                 -6.67885000   -2.51460200    1.20183200
 C                  1.01248000   -2.66509700   -0.46396200
 C                  1.25438100   -4.07410900   -0.67796300
 C                  3.30794000   -2.42897600    0.10195400
 C                  3.57703500   -3.77142000   -0.06660000
 H                  0.41559700   -4.69792900   -0.98028300
 C                  2.49490400   -4.60934000   -0.48300900
 N                  2.10510900   -1.85614400   -0.09694600
 H                  2.65930000   -5.67494100   -0.63832600
 H                  4.57753000   -4.16156200    0.09155200
 H                  4.10006500   -1.74388000    0.40139800
 H                 -2.38492400    3.61804800   -0.35521700
 H                 -4.23444500   -2.72040600    0.99264300
 H                 -2.25793800   -1.86481100    0.36515200

47
I, electronic energy = -1360.922961 a.u.
 N                 -4.48217400    1.13368500   -0.30096800
 C                 -3.36852000    0.77819900   -0.19314700
 Pd                -1.50146400    0.22849100   -0.09522000
 N                  0.47929500   -0.23947000   -0.13373800
 C                  1.30132300    0.87933200    0.28321700
 H                  2.30748000    0.82920000   -0.15168000
 C                  1.04354300   -1.42638100   -0.44288600
 N                  0.13112200   -2.47410600   -0.73688200
 C                 -1.12566800   -2.72588900   -0.19918800
 C                 -1.50863600   -4.08055300   -0.07812500
 C                 -2.02870800   -1.70938200    0.18898700
 C                 -2.74389900   -4.44101000    0.44812500
 C                 -3.25353800   -2.10771400    0.74424600
 C                 -3.62447500   -3.45009600    0.88099600
 H                 -3.00610200   -5.49384600    0.53343100
 H                 -3.95147400   -1.34924600    1.08876800
 H                 -4.58693100   -3.71124000    1.31631900
 N                  2.26959700   -1.83814800   -0.64340400
 C                 -5.84483100    1.49381100   -0.42134500
 H                 -6.47295200    0.60072300   -0.33991600
 H                 -6.12010400    2.19630900    0.37236100
 H                 -6.02537300    1.96727400   -1.39225100
 C                  0.67215000    2.19784100   -0.10222200
 C                  1.43866300    3.37687100   -0.05277800
 C                 -1.27186600    3.40297800   -0.53448700
 C                 -0.58501300    4.61100500   -0.49993200
 H                  2.49789000    3.28440400    0.13345400
 C                  0.78983200    4.59691200   -0.25063100
 N                 -0.65004200    2.22360300   -0.32061100
 H                  1.34791900    5.52950700   -0.20662200
 H                 -1.12130800    5.54154800   -0.66780300
 H                 -2.33867800    3.35645500   -0.73060300
 O                  1.40981400    0.89605400    1.69188900
 H                 -0.80726000   -4.85276200   -0.39213800
 C                  3.52583500   -1.31577100   -0.39618800
 C                  3.93658200   -0.66860100    0.79505400
 C                  4.52560700   -1.58475200   -1.36341400
 C                  5.26874800   -0.30535500    0.98124800
 H                  3.20185700   -0.40848100    1.54965300
 C                  5.85421700   -1.21857100   -1.16428800
 H                  4.22166300   -2.09827200   -2.27251100
 C                  6.24290400   -0.57586700    0.01507700
 H                  5.53638300    0.21582200    1.89791100
 H                  6.59170900   -1.44019400   -1.93528000
 H                  7.27971800   -0.28617000    0.17414000
 H                  0.67869600   -3.29994600   -0.94354300
 O                  2.35695500    1.96736400    1.99132700

47
TS, electronic energy = -1360.908247 a.u.
 N                 -4.11678100    1.83093300    1.00212200
 C                 -3.14506400    1.29937100    0.61060700
 Pd                -1.50663300    0.39646400    0.04769100
 N                  0.21795300   -0.61625700   -0.31994700
 C                  0.05858600   -2.03983400   -0.49439400
 H                  0.87020900   -2.91163600    0.07736800
 C                  1.43712900   -0.16301100    0.04386600
 N                  1.61777900    1.22456500    0.12863600
 C                  0.80017800    2.27576500   -0.27231400
 C                  1.43300600    3.50816600   -0.54348300
 C                 -0.60406600    2.16561200   -0.37668600
 C                  0.70151200    4.62174400   -0.94097000
 C                 -1.30842200    3.30109200   -0.80657300
 C                 -0.68207000    4.51970700   -1.08921500
 H                  1.21516000    5.55885500   -1.14663300
 H                 -2.38733400    3.24191100   -0.92683100
 H                 -1.27041900    5.37470600   -1.41667300
 N                  2.41798700   -0.96511800    0.38379000
 C                 -5.23178600    2.53110700    1.51908700
 C                 -1.31043800   -2.49565600   -0.30911200
 C                 -1.64376700   -3.85228700   -0.56157800
 C                 -3.49519500   -2.09165700    0.44150200
 C                 -3.87532900   -3.40474000    0.24128800
 H                 -0.83343200   -4.48239500   -0.91722800
 C                 -2.91694000   -4.30032900   -0.28651200
 N                 -2.25787000   -1.63231600    0.15451400
 H                 -3.18363100   -5.34022600   -0.46511400
 H                 -4.88825200   -3.72260400    0.47105900
 H                 -4.19696200   -1.35279600    0.82060800
 O                  0.65435000   -2.60797700   -1.64365800
 H                  2.51649000    3.57417800   -0.45146500
 C                  3.73260700   -0.58826300    0.47396200
 C                  4.42232300    0.16341700   -0.51828100
 C                  4.50430300   -1.03580800    1.57859000
 C                  5.77905900    0.46062600   -0.39136400
 H                  3.88122800    0.46911200   -1.41031800
 C                  5.85562900   -0.73249600    1.69443500
 H                  3.99886900   -1.63214300    2.33315300
 C                  6.51184400    0.02630100    0.71597300
 H                  6.27198200    1.03031300   -1.17837400
 H                  6.40934900   -1.09289100    2.56060300
 H                  7.57009200    0.25906600    0.80921000
 H                  2.58052300    1.47567000    0.30911300
 H                 -5.41857100    2.23021900    2.55578200
 H                 -5.03870200    3.60851800    1.49193500
 H                 -6.12384900    2.31534900    0.92173500
 O                  1.35068900   -3.73529400   -0.91240600

45
K, electronic energy = -1285.209303 a.u.
 N                  3.69983500    2.04951300    1.15717700
 C                  2.80870200    1.44455700    0.70284000
 Pd                 1.23712000    0.45556800    0.06562400
 N                 -0.50691200   -0.52592600   -0.36543300
 C                  0.02047400    3.46440300   -0.06177800
 C                 -1.21027300    1.70855100   -0.94590100
 C                 -0.87427200    4.40452900   -0.56580200
 H                  0.89645500    3.76396800    0.50539700
 C                 -2.14217400    2.58792200   -1.49596100
 C                 -1.97372800    3.95588400   -1.30097600
 H                 -0.70680800    5.46143800   -0.38520700
 H                 -2.97136100    2.16604600   -2.05217900
 H                 -2.68795900    4.66357800   -1.71209800
 N                 -0.14646200    2.14631000   -0.24433400
 C                 -0.78702800   -1.84235800   -0.01851400
 N                  0.30026500   -2.69907800    0.04359000
 C                  1.66132700   -2.50639000   -0.18303600
 C                  2.42111400   -3.67459500   -0.40570400
 C                  2.30929500   -1.25062600   -0.15730000
 C                  3.79166900   -3.61851200   -0.61990400
 C                  3.69042300   -1.22328500   -0.40709300
 C                  4.43621500   -2.38213600   -0.63422700
 H                  4.34803000   -4.53682600   -0.78836900
 H                  4.21215800   -0.27232800   -0.42951400
 H                  5.50544800   -2.31417600   -0.81658800
 C                 -3.09250200   -1.67915000    0.56463200
 C                 -3.14778300   -0.66390000    1.54108800
 C                 -4.29529300   -2.07709800   -0.04758000
 C                 -4.36096000   -0.06254100    1.87567400
 C                 -5.50168900   -1.46701400    0.28589200
 C                 -5.54619100   -0.45436900    1.24891900
 H                 -4.38013200    0.71094600    2.64085900
 H                 -6.49074100    0.01361100    1.51380500
 N                 -1.92105200   -2.38159400    0.28806300
 C                  4.81950400    2.71010800    1.73003800
 H                  5.63659700    1.99462800    1.85959500
 H                  5.14843600    3.51967800    1.07224600
 H                  4.54470200    3.12423900    2.70442300
 C                 -1.41114000    0.21299000   -1.09031100
 O                 -2.33037100   -0.20026500   -1.78576200
 H                 -6.41658300   -1.78813500   -0.20701900
 H                 -2.23338100   -0.37153600    2.05090700
 H                 -4.25623000   -2.86491300   -0.79353300
 H                  1.90794000   -4.63416700   -0.42240100
 H                  0.00503700   -3.63641900    0.28364900

45
H(RADICAL), electronic energy = -1210.54329 a.u.
 N                  4.21004100    1.68258600    0.38979200
 C                  3.15827700    1.20188000    0.21818800
 Pd                 1.45360900    0.27164700    0.00386700
 N                 -0.24647700   -0.87337300   -0.08329800
 C                  0.01188700   -2.19800900   -0.19729400
 H                 -0.83029400   -2.87834700   -0.25688200
 C                 -1.56782700   -0.48128000    0.03557500
 N                 -1.80680000    0.87082300    0.16214000
 C                 -1.00304400    2.00898200    0.01170200
 C                 -1.71571900    3.22641200   -0.04067900
 C                  0.40625500    2.00990200   -0.07666400
 C                 -1.06546100    4.44156100   -0.19750100
 C                  1.02921600    3.25939400   -0.25325100
 C                  0.32376100    4.46140300   -0.31509100
 H                 -1.64228400    5.36184400   -0.23560000
 H                  2.10774700    3.30854500   -0.35206100
 H                  0.85686600    5.39871100   -0.45152100
 C                 -3.87002700   -1.03420500    0.08671200
 C                 -4.47518600   -0.26551500   -0.93313300
 C                 -4.70133200   -1.55386600    1.10019700
 C                 -5.84942300   -0.02079000   -0.92447800
 H                 -3.86116900    0.10775900   -1.74908200
 C                 -6.07053600   -1.30054100    1.10426600
 C                 -6.65614700   -0.53013000    0.09449300
 H                 -6.29103600    0.56593300   -1.72680000
 H                 -7.72563400   -0.33860200    0.09795700
 N                 -2.51605700   -1.37150900    0.08492600
 C                  5.45820700    2.32137400    0.61546300
 H                  5.30043800    3.39640300    0.74157900
 H                  5.92180400    1.91659400    1.51978300
 H                  6.12082800    2.15131600   -0.23807900
 H                 -6.68715700   -1.71019000    1.90095600
 C                  1.33694300   -2.66417600   -0.19589400
 C                  1.67919300   -4.04019700   -0.30837200
 C                  3.61536100   -2.11165600   -0.05644100
 C                  4.00640200   -3.43843900   -0.16212700
 H                  0.88151600   -4.77032600   -0.40585500
 C                  3.00147900   -4.42351900   -0.29087900
 N                  2.33422200   -1.71418000   -0.06867800
 H                  3.26977700   -5.47289700   -0.37535800
 H                  5.05896100   -3.69914800   -0.14572200
 H                  4.35479000   -1.32214500    0.04360300
 H                 -2.80161300    3.20209700    0.03633700
 H                 -4.24393500   -2.15893300    1.87763200
 H                 -2.79378100    1.07367400    0.25828400

45
K', electronic energy = -1285.212211 a.u.
 N                  3.76187000    1.79698700    1.35177300
 C                  2.86086300    1.26572300    0.82875600
 Pd                 1.26816400    0.41020600    0.07224700
 N                 -0.51210800   -0.44042500   -0.48551900
 C                  0.25178600    3.50784200   -0.06708200
 C                 -1.05406900    1.85146800   -1.02872500
 C                 -0.55607300    4.51388500   -0.59210800
 H                  1.12172900    3.74004500    0.53989600
 C                 -1.90272700    2.79890100   -1.60046900
 C                 -1.65140200    4.15031300   -1.37764600
 H                 -0.32498400    5.55463900   -0.38906800
 H                 -2.73459100    2.44202400   -2.19671500
 H                 -2.29874600    4.90972600   -1.80695400
 N                  0.00637600    2.20711200   -0.27786000
 C                 -0.78590900   -1.77689200   -0.24968300
 N                  0.09074000   -2.71873400   -0.10976100
 C                  1.46146700   -2.55903300   -0.25643400
 C                  2.15972500   -3.76444900   -0.50909900
 C                  2.22023600   -1.36534300   -0.12504600
 C                  3.53835400   -3.80672600   -0.65939600
 C                  3.61392800   -1.42851100   -0.28144700
 C                  4.27738500   -2.62816800   -0.54792300
 H                  4.03403000   -4.75340800   -0.86002700
 H                  4.20993200   -0.52469600   -0.21049400
 H                  5.35883600   -2.63573000   -0.66077500
 C                 -3.21333600   -1.54769100    0.44706200
 C                 -3.10072900   -0.43429100    1.29651800
 C                 -4.48909100   -2.08458700    0.20331500
 C                 -4.24286600    0.13312800    1.86108600
 C                 -5.62019200   -1.52200600    0.78808500
 C                 -5.50854300   -0.40249200    1.61651800
 H                 -4.13510400    0.99434700    2.51640400
 H                 -6.39220400    0.04127500    2.06633400
 N                 -2.11035300   -2.19464200   -0.13173100
 C                  4.89277700    2.35256300    2.00715700
 H                  5.62784500    1.56445700    2.19452000
 H                  5.34392500    3.12526800    1.37799900
 H                  4.58781400    2.79471000    2.96012500
 H                 -2.16178800   -3.20491900   -0.16277800
 C                 -1.35027400    0.37377100   -1.21125000
 O                 -2.28692800    0.04461800   -1.92919800
 H                 -6.59599500   -1.95621900    0.58528500
 H                 -2.12215100   -0.02723700    1.52584900
 H                 -4.58325000   -2.94030400   -0.46064100
 H                  1.56102200   -4.66692000   -0.59017300
