60															
1 Em06/tzvp= -1461.56027850 a.u.                
 B                  1.15590500   -0.00002300   -1.38736800
 N                  2.61404500   -0.00004300   -1.82461700
 H                  1.11506500   -0.00000900   -0.13862200
 H                  2.87512900   -0.80937300   -2.37459400
 Mg                 0.00000900    1.79063700    0.00002300
 Mg                -0.00000900   -1.79065600    0.00002200
 H                  5.46198200    0.99484700   -1.28642900
 H                  2.87515200    0.80928000   -2.37459400
 Mg                 3.84099900   -0.00003900   -0.07610600
 H                  3.33827700    2.10896300   -0.29231100
 H                  3.33840800   -2.10897400   -0.29219100
 B                 -6.04279000    0.00003700    0.83350300
 N                 -5.70407800   -0.00003000   -0.71925200
 H                 -7.20548900    0.00022300    1.14387400
 H                 -5.46185000    0.99474500    1.28637000
 H                 -6.05694100   -0.81470100   -1.20368800
 H                 -5.46211100   -0.99478000    1.28642300
 H                 -1.11506200   -0.00001600    0.13865100
 H                 -6.05694300    0.81459900   -1.20375500
 B                 -2.92870000    2.21352900   -0.85909400
 B                 -2.92873300   -2.21342400   -0.85919500
 N                 -1.50552100    2.92438600   -0.81086700
 N                 -1.50561100   -2.92438800   -0.81076600
 H                 -3.73156800    2.82644600   -1.51827100
 H                 -2.76327200   -1.10194500   -1.36041300
 H                 -3.33828500    2.10899200    0.29228500
 H                 -3.33848000   -2.10887600    0.29212800
 H                 -1.26999100    3.17850100   -1.76660600
 H                 -1.62095800   -3.81971100   -0.34540600
 Mg                -3.84099200    0.00004100    0.07607500
 H                 -2.76337600    1.10204500   -1.36035200
 H                 -3.73154600   -2.82628800   -1.51848800
 H                 -1.62076400    3.81977200   -0.34560300
 H                 -1.27003800   -3.17863900   -1.76645900
 H                  5.46192700   -0.99467800   -1.28647700
 H                  6.05694500    0.81468000    1.20366500
 B                  6.04277600    0.00006400   -0.83357400
 N                  5.70410100    0.00002600    0.71918800
 H                  7.20546700    0.00002500   -1.14397600
 H                  6.05700500   -0.81462000    1.20363500
 H                  2.76342300    1.10199600    1.36033200
 H                  3.73156100   -2.82636400    1.51841700
 H                  1.62079400    3.81976400    0.34571200
 H                  1.27003000   -3.17858700    1.76654600
 B                  2.92873600    2.21348600    0.85908300
 B                  2.92873000   -2.21348600    0.85915900
 N                  1.50555700    2.92435200    0.81092700
 N                  1.50557800   -2.92439300    0.81083200
 H                  3.73162900    2.82638900    1.51824400
 H                  2.76333700   -1.10199100    1.36036800
 H                  1.27005400    3.17841400    1.76668600
 H                  1.62087000   -3.81974300    0.34551000
 H                 -0.52029700   -0.98005100    1.78309800
 H                 -2.87518100    0.80927700    2.37461500
 B                 -1.15592600   -0.00001600    1.38739600
 N                 -2.61407400   -0.00003100    1.82461700
 H                 -0.52032300    0.98002900    1.78310400
 H                 -2.87518600   -0.80937600    2.37455900
 H                  0.52028700    0.98001500   -1.78307200
 H                  0.52027500   -0.98006400   -1.78305200
60															
T1zMg Em06/tzvp=-1461.53752310 a.u.                
 B                 -1.86515100   -0.62062800    2.26324100
 N                 -3.22282700   -0.31190300    2.06181700
 H                 -1.03903800    0.01142200    0.28797600
 H                 -3.95193800   -1.00917000    1.93385200
 Mg                 0.07796100    1.59703000    0.00100500
 Mg                -0.10171100   -1.56416900   -0.09782900
 H                 -5.52960000    0.87183400    1.14371400
 H                 -3.63239500    0.53795500    2.42585300
 Mg                -3.40620900    0.10425700   -0.27981300
 H                 -3.01410100    1.96174400    0.39315000
 H                 -3.23532400   -1.91371300   -0.18388200
 B                  6.12783200   -0.06531500   -0.86412400
 N                  5.76697200   -0.07466000    0.67883800
 H                  7.28702700   -0.10289400   -1.17584300
 H                  5.57286300    0.95082600   -1.30910500
 H                  6.09194600   -0.89984800    1.16512400
 H                  5.51186700   -1.03752000   -1.33651800
 H                  1.24942800   -0.00963900   -0.30943800
 H                  6.13124800    0.72677300    1.17554100
 B                  2.36742600    2.48624600    0.62926000
 B                  2.78211900   -1.81623500    1.12873200
 N                  1.28051900    1.91494400    1.63041500
 N                  1.30763700   -2.38550300    1.18103700
 H                  2.77684200    3.57112300    0.94454100
 H                  2.74159300   -0.61393500    1.40582800
 H                  1.84593000    2.57570200   -0.50070900
 H                  3.21184200   -1.96492800   -0.02290800
 H                  1.60835600    1.10119300    2.13837500
 H                  1.36588300   -3.39035900    1.03879600
 Mg                 3.94056000   -0.06666400   -0.22774800
 H                  3.31935500    1.71021600    0.53834300
 H                  3.52917500   -2.36692900    1.89784500
 H                  1.02892400    2.59693200    2.33304700
 H                  0.98538400   -2.30238400    2.14213700
 H                 -5.59592000   -1.12204000    0.88257100
 H                 -5.59271400    0.99782300   -1.43165000
 B                 -5.97756200   -0.03527100    0.44093900
 N                 -5.29240600    0.13574100   -0.99181900
 H                 -7.18554700    0.00398700    0.41004800
 H                 -5.56420300   -0.61196500   -1.61912800
 H                 -2.56745000    1.47943500   -1.52715000
 H                 -3.49654900   -2.61880700   -2.01437800
 H                 -1.31277300    3.82357200    0.11122600
 H                 -1.00931100   -3.16647700   -1.95305200
 B                 -2.68033500    2.40465900   -0.71551600
 B                 -2.71075800   -2.06458300   -1.29018900
 N                 -1.25855900    3.05382900   -0.54780000
 N                 -1.36907000   -2.86646600   -1.05228300
 H                 -3.53987700    3.15622000   -1.09839300
 H                 -2.41510500   -0.96913300   -1.77903500
 H                 -0.99199300    3.49494500   -1.42260600
 H                 -1.58624000   -3.72934200   -0.56516700
 H                  0.80363400   -1.10262800   -1.89771400
 H                  2.92633600    1.07580900   -2.32788200
 B                  1.27205100   -0.01935700   -1.54904500
 N                  2.73688200    0.14906500   -1.96135300
 H                  0.50333500    0.85342100   -1.94829100
 H                  3.03147300   -0.49742500   -2.68298400
 H                 -1.12218600    0.16525100    2.75962100
 H                 -1.48951700   -1.73541100    2.02240700
60															
E1zMg Em06/tzvp= -1461.53783526 a.u.                
 B                 -1.89126200   -0.69398800    2.26410000
 N                 -3.20237900   -0.24911000    2.07501200
 H                 -1.07894500    0.02357500    0.09143300
 H                 -4.01705000   -0.84754600    1.90540000
 Mg                 0.07633200    1.62080100   -0.12040000
 Mg                -0.11713900   -1.56322000   -0.25050500
 H                 -5.69333100    0.73250500    1.48187500
 H                 -3.51908500    0.63699300    2.44580500
 Mg                -3.23635900    0.12517300   -0.30003900
 H                 -2.91700100    2.01603900    0.34764000
 H                 -3.17207300   -1.88922500   -0.24807000
 B                  6.14282300   -0.08304300   -0.64531400
 N                  5.70080300   -0.11063200    0.87613200
 H                  7.31618400   -0.12252100   -0.89698400
 H                  5.61539100    0.94087000   -1.10561800
 H                  5.99893400   -0.94198600    1.36906000
 H                  5.54822100   -1.04654600   -1.16220300
 H                  1.23314400   -0.00128100   -0.36633800
 H                  6.03865900    0.68426600    1.40119800
 B                  2.32566700    2.47318800    0.65668500
 B                  2.68280500   -1.84209400    1.13270900
 N                  1.17055500    1.91250800    1.58521000
 N                  1.20837900   -2.41108400    1.09277700
 H                  2.72902600    3.55110300    1.00110700
 H                  2.62561600   -0.64190700    1.41727000
 H                  1.87624700    2.57521600   -0.50355100
 H                  3.17790200   -1.98059500    0.00617300
 H                  1.45498500    1.09349200    2.11044600
 H                  1.27410100   -3.41355900    0.93771000
 Mg                 3.92760600   -0.08922400   -0.12961000
 H                  3.26911800    1.68334200    0.61982100
 H                  3.38419000   -2.39970100    1.93845000
 H                  0.88275400    2.59544700    2.27296800
 H                  0.83056300   -2.34258100    2.03459000
 H                 -5.54297700   -1.24325100    1.10412700
 H                 -5.55601200    1.05184100   -1.03734900
 B                 -5.98033200   -0.16256600    0.69507200
 N                 -5.22442300    0.16082400   -0.68241000
 H                 -7.17924800   -0.24347900    0.54311400
 H                 -5.49993300   -0.52313200   -1.38031700
 H                 -2.61856300    1.54197100   -1.60581300
 H                 -3.57915200   -2.61466400   -2.04318100
 H                 -1.22392900    3.89352300   -0.09932700
 H                 -1.04334200   -3.07446500   -2.18648700
 B                 -2.66105000    2.46354100   -0.78148300
 B                 -2.74058600   -2.04640400   -1.39418800
 N                 -1.22045600    3.09037900   -0.71975900
 N                 -1.37513900   -2.83189600   -1.25833700
 H                 -3.53675000    3.22656300   -1.09625500
 H                 -2.49650500   -0.95330300   -1.91818800
 H                 -0.98629100    3.47786600   -1.62814000
 H                 -1.55911400   -3.72439500   -0.81219700
 H                  0.87837900   -1.08186400   -1.98729600
 H                  3.03679000    1.08791900   -2.26713800
 B                  1.33147600   -0.00383600   -1.60316800
 N                  2.81803100    0.15778600   -1.92616000
 H                  0.58999700    0.87474000   -2.04160600
 H                  3.14992500   -0.48122500   -2.63827700
 H                 -1.06193000    0.01846300    2.73810300
 H                 -1.60948900   -1.81627600    1.94537400
60															
T1'zMg Em06/tzvp=-1461.53326416 a.u.                
 B                 -2.14480700    0.33981200   -2.42381800
 N                 -3.43722200    0.06315600   -1.96270800
 H                 -1.08459100   -0.05209800   -0.21358000
 H                 -4.17227300    0.75927300   -1.81285500
 Mg                -0.05562600   -1.67205800    0.05078700
 Mg                 0.05224400    1.47680300    0.01267300
 H                 -5.84234700   -0.72720400   -0.93000900
 H                 -3.87440900   -0.83757700   -2.11155600
 Mg                -3.15364200    0.01951900    0.39114300
 H                 -2.99094200   -1.98020100   -0.05795500
 H                 -2.95426500    2.00674400    0.06049800
 B                  6.07080900    0.52481900    0.90546500
 N                  5.69185900   -0.47223600   -0.27949200
 H                  7.17516400    0.99843200    0.84394200
 H                  5.84759500   -0.05196800    1.95411000
 H                  6.14018000   -0.22948000   -1.15362400
 H                  5.24782200    1.47939200    0.82068700
 H                  1.21117200   -0.13345100    0.28690700
 H                  5.94861600   -1.42984600   -0.08583900
 B                  2.42823800   -2.07039800   -1.12686700
 B                  2.60046000    2.17998400   -0.99202900
 N                  0.93015600   -2.23173200   -1.65004700
 N                  1.21635300    1.79697700   -1.65395000
 H                  3.22688900   -2.73026100   -1.74207100
 H                  3.51875000    1.51296600   -1.48218200
 H                  2.42956800   -2.37825500    0.06633500
 H                  2.53385600    1.95124700    0.22729500
 H                  0.77945400   -1.73710500   -2.52145700
 H                  0.92236900    2.51786700   -2.30115200
 Mg                 3.85048100    0.28630400    0.07341700
 H                  2.71037200   -0.86974900   -1.24089200
 H                  2.85566200    3.34452000   -1.12204700
 H                  0.77469400   -3.20677300   -1.88481800
 H                  1.29340800    0.95584300   -2.21708200
 H                 -5.60995700    1.27558500   -0.85472200
 H                 -5.36152900   -0.70186400    1.56941700
 B                 -6.00253800    0.27687800   -0.24417400
 N                 -5.06480300    0.11697100    1.04855200
 H                 -7.16673800    0.41556800    0.05956400
 H                 -5.22441800    0.90149900    1.67287200
 H                 -2.42577100   -1.31498800    1.77249400
 H                 -3.22147600    2.96914500    1.77247000
 H                 -1.39958200   -3.93108300    0.40771200
 H                 -0.66633600    3.31248400    1.72833500
 B                 -2.63618300   -2.31820600    1.08060700
 B                 -2.45185300    2.28107800    1.15571500
 N                 -1.25786700   -3.07373800    0.93057700
 N                 -1.05593200    2.96244800    0.85885000
 H                 -3.51489000   -2.96685500    1.58435200
 H                 -2.23376800    1.24510000    1.79716300
 H                 -0.94759800   -3.37919500    1.84706900
 H                 -1.20285100    3.79165100    0.29339100
 H                  0.77440200    0.89204900    1.92694700
 H                  3.08626800   -1.15816700    2.10577200
 B                  1.30278500   -0.13909400    1.52488500
 N                  2.79741500   -0.22404700    1.83738500
 H                  0.62203800   -1.07986900    1.93297900
 H                  3.09387400    0.38357700    2.59218100
 H                 -1.45759100   -0.54508200   -2.83462100
 H                 -1.73657200    1.46236200   -2.39535500
60															
E1'zMg Em06/tzvp=-1461.53949684 a.u.                
 B                  2.82848400   -1.98519100    1.73575000
 N                  2.93326100   -0.60689100    2.01429900
 H                  0.35271200   -0.02912700    0.57376000
 H                  2.10129200   -0.05509600    2.17619700
 Mg                -0.23967000   -1.55697000   -0.31082000
 Mg                -0.03763800    1.64405400    0.03088000
 H                  5.72627900   -0.36706500    1.72508600
 H                  3.76629000   -0.23808100    2.46199100
 Mg                 3.68407700    0.27940900   -0.06186500
 H                  3.33229000   -1.75441100   -0.52069100
 H                  2.27942000    1.68548400    0.50242700
 B                 -6.15581400    0.08775200   -0.14149800
 N                 -5.46907900    0.26612700    1.27536300
 H                 -7.35352700    0.17005000   -0.20006600
 H                 -5.75987600   -1.01280000   -0.54944200
 H                 -5.68348200    1.15479600    1.70708000
 H                 -5.62031900    0.94794000   -0.86247200
 H                 -0.84705100   -0.25520100   -1.72894200
 H                 -5.72085100   -0.45642800    1.93668600
 B                 -2.55709200   -1.53944100    1.46182100
 B                 -2.34965700    2.46438800    0.12838300
 N                 -1.29340900   -2.45203300    1.22104200
 N                 -1.29229000    2.63500900    1.29317500
 H                 -2.98097200   -1.57895500    2.58936900
 H                 -3.40753100    1.99402300    0.52114200
 H                 -3.43520200   -1.89091500    0.67385900
 H                 -1.87183900    1.66640700   -0.70872200
 H                 -0.74948600   -2.49688300    2.07641300
 H                 -1.19862900    3.59909200    1.57857800
 Mg                -3.86985300    0.01752400    0.02424900
 H                 -2.23681400   -0.35788400    1.21745600
 H                 -2.53553900    3.50642400   -0.44274500
 H                 -1.60154500   -3.40430100    1.05976300
 H                 -1.53518400    2.11039200    2.12513900
 H                  4.85158600    1.36336700    1.22644900
 H                  6.10421200   -0.77000500   -0.67849700
 B                  5.83523000    0.61192500    1.00159300
 N                  5.65436700    0.11674100   -0.49912800
 H                  6.83550000    1.24296200    1.22186000
 H                  6.03605300    0.77488600   -1.16649200
 H                  2.32034200   -0.27181200   -1.43931100
 H                  2.70680400    3.52749800   -0.02910700
 H                  1.58223200   -3.28939000   -1.19440600
 H                  1.30994400    1.78476800   -2.18050400
 B                  2.63357300   -1.47675100   -1.49886600
 B                  2.49714400    2.43518000   -0.47980400
 N                  1.32439800   -2.33808800   -1.43648100
 N                  1.21704300    2.41067200   -1.38725200
 H                  3.29494900   -1.64333500   -2.49262300
 H                  3.49551000    2.02881000   -1.07376300
 H                  0.94651700   -2.41293000   -2.37845100
 H                  1.02480600    3.32437000   -1.77598000
 H                 -1.46159900   -1.23532500   -3.32038200
 H                 -3.84477100   -0.93709500   -2.32284600
 B                 -1.73550500   -1.01350100   -2.16499000
 N                 -3.12047700   -0.35575400   -1.90709300
 H                 -1.69553100   -2.09157900   -1.55393200
 H                 -3.18146700    0.51469700   -2.42912700
 H                  3.79551100   -2.66941000    1.79109700
 H                  1.75747700   -2.43843800    1.46542600
60															
T2zMg Em06/tzvp=-1461.49268843 a.u.                
 B                 -1.87174300   -1.53722500   -2.13563400
 N                 -2.38164900   -0.28222800   -1.87511700
 H                 -0.52851900    1.02222100   -1.41726800
 H                 -1.31660300    0.57591200   -1.56934900
 Mg                -0.08651400   -2.04208700    0.35479000
 Mg                 0.18061000    2.03004900   -0.03756300
 H                 -5.21690100   -1.03717500   -1.16000100
 H                 -3.06890800    0.02065200   -2.56228300
 Mg                -3.56790100    0.18130600   -0.14573200
 H                 -3.49101800   -1.63434800    0.85533100
 H                 -2.96843000    2.16099200   -0.34815100
 B                  5.89186100    0.22229800    0.49976800
 N                  5.42049200    0.11948400   -1.01390700
 H                  7.06110800    0.39392900    0.71362700
 H                  5.49873800   -0.83284800    1.02646000
 H                  5.58219400    0.97329700   -1.53098700
 H                  5.20497300    1.13291000    0.98039600
 H                  0.79744500   -0.25649500    0.25808900
 H                  5.86733300   -0.63082800   -1.52392700
 B                  2.75980400   -2.27566800   -0.90436300
 B                  2.53061800    2.51255000   -0.34585300
 N                  1.48297500   -3.10456100   -0.46625600
 N                  1.41538500    3.21422900   -1.19849300
 H                  3.36632300   -2.78277900   -1.81293200
 H                  2.55227600    1.34399500   -0.76264200
 H                  3.50184800   -2.20225600    0.07655400
 H                  2.08857000    2.47939300    0.81749900
 H                  1.11614400   -3.55600500   -1.30026000
 H                  1.42046800    4.21744800   -1.06523700
 Mg                 3.70557700   -0.19004200    0.02996300
 H                  2.39942600   -1.14280400   -1.25973300
 H                  3.63101200    2.99473200   -0.34363700
 H                  1.79422300   -3.88141500    0.10808900
 H                  1.51386600    3.05683800   -2.19253200
 H                 -5.04685600    0.89652500   -1.60523700
 H                 -5.90026800   -0.25627400    1.17743300
 B                 -5.73540700    0.07136000   -0.98034400
 N                 -5.47448600    0.40664600    0.54433000
 H                 -6.87317500    0.09146400   -1.37172300
 H                 -5.79186000    1.32757200    0.81711500
 H                 -1.66778200   -0.83187700    0.79009800
 H                 -3.59552600    2.89501900    1.39143900
 H                 -2.19269900   -3.64360300    0.36387700
 H                 -1.09642000    3.12113000    1.96342500
 B                 -2.37127300   -1.70459600    1.34561600
 B                 -2.70201500    2.29039300    0.85236600
 N                 -1.69635800   -3.09989100    1.05960100
 N                 -1.30131600    3.01625200    0.97423700
 H                 -2.38047900   -1.44479800    2.51914100
 H                 -2.58833600    1.18460100    1.38341100
 H                 -1.66903300   -3.67058100    1.89284900
 H                 -1.40888100    3.96836400    0.63779400
 H                  0.34827900    0.81639700    1.85150100
 H                  2.82539100   -0.75418700    2.42039600
 B                  0.99766000   -0.15279600    1.48682500
 N                  2.51059800   -0.05287400    1.75995900
 H                  0.50865700   -1.13511600    2.04990300
 H                  2.75281900    0.83843600    2.18083600
 H                 -2.25409500   -2.32304600   -2.94605200
 H                 -0.88357800   -1.89709000   -1.50317500
60															
E2zMg Em06/tzvp=-1461.52119936 a.u.                
 B                  1.88636200   -1.67677300    2.07954200
 N                  3.14051300   -1.38429700    1.64543200
 H                 -1.17385600    0.24579600    2.74704700
 H                 -0.51310000    0.58361600    2.86516900
 Mg                 0.28199800   -1.76405200   -0.18541000
 Mg                -0.32329400    2.12334700   -0.08211300
 H                  5.84835600   -0.78602300   -0.06348200
 H                  3.86422800   -1.82679500    2.20160700
 Mg                 3.82719200   -0.11532100    0.23035800
 H                  3.67591400   -1.36166700   -1.41680200
 H                  1.10914600    1.17965100    0.97167100
 B                 -5.91823100   -0.05841400   -0.83462100
 N                 -5.58062100   -0.15792900    0.71313900
 H                 -7.07248800   -0.00149000   -1.15913900
 H                 -5.37205300   -1.05777700   -1.34117700
 H                 -5.85377800    0.66965900    1.22594900
 H                 -5.28290500    0.92688900   -1.23101100
 H                 -0.83265800    0.05243600   -0.17874000
 H                 -6.01129300   -0.95039900    1.17059500
 B                 -2.64463000   -2.22258800    0.88879700
 B                 -2.71658700    2.57394600    0.31075500
 N                 -1.22306300   -2.88035100    0.68922300
 N                 -1.55318500    3.03235000    1.26541100
 H                 -3.31206500   -2.76633600    1.73136200
 H                 -2.95678800    1.40647700    0.62394700
 H                 -3.24151500   -2.27823400   -0.19073800
 H                 -2.22649200    2.56914000   -0.84388000
 H                 -0.87095800   -3.11506800    1.61547000
 H                 -1.48959600    4.03997200    1.33939800
 Mg                -3.76216800   -0.31668600   -0.18142500
 H                 -2.48363500   -1.03920200    1.22457700
 H                 -3.71660600    3.23813500    0.30353600
 H                 -1.35872100   -3.78458300    0.24766300
 H                 -1.64364800    2.68600200    2.21114800
 H                  5.56106200    0.74060200    1.17765900
 H                  5.20717200    0.84595200   -1.93034100
 B                  6.01036700    0.43767200    0.06193000
 N                  4.99587300    1.09035900   -0.97178300
 H                  7.17169100    0.72917800   -0.03022500
 H                  4.99179000    2.10004800   -0.91280800
 H                  1.97979600   -0.42750400   -0.85286300
 H                  1.73725400    2.91322000    1.70681700
 H                  2.38650200   -3.23040800   -0.59825700
 H                  1.96259500    2.35292200   -1.36546800
 B                  2.46922600   -1.31790000   -1.59441900
 B                  1.91025400    2.12505800    0.81044200
 N                  1.78334900   -2.68601800   -1.20532700
 N                  1.53449900    2.80836700   -0.56549300
 H                  2.21495100   -0.99773200   -2.72616200
 H                  3.03894600    1.67610100    0.86932500
 H                  1.61477400   -3.25325000   -2.02483300
 H                  1.81780500    3.77757800   -0.59857700
 H                 -0.36406900    1.01532600   -1.86851900
 H                 -2.64252000   -0.69260700   -2.51992400
 B                 -0.96938300    0.04411600   -1.42910800
 N                 -2.45657200   -0.00048700   -1.80345700
 H                 -0.38176000   -0.93573400   -1.86917400
 H                 -2.77030200    0.88306100   -2.19362700
 H                  1.54710500   -2.40117800    2.97285600
 H                  0.93452200   -1.13277000    1.49643100
58															
E2z*Mg Em06/tzvp=-1460.37138168 a.u.                
 B                  1.26061900   -0.41664200    1.88720000
 N                  1.52329700    0.78501900    1.19523000
 Mg                 0.29809600   -1.98378500   -0.50121200
 Mg                 0.20537900    1.88270100    0.04761300
 H                  2.89780600   -1.51315400    1.50514100
 H                  1.87744300    1.46996300    1.86258800
 Mg                 3.18016900    0.45233100   -0.07999900
 H                  3.68921000   -1.04161200   -1.38380600
 H                  3.34544000    2.52472700   -0.05525400
 B                 -5.66256900    0.16941600   -0.26455800
 N                 -5.06723700   -0.01607100    1.19613200
 H                 -6.84757900    0.33568600   -0.37086900
 H                 -5.30584900   -0.84899200   -0.88308400
 H                 -5.18230100    0.80743300    1.77147100
 H                 -5.02617600    1.11508700   -0.74520800
 H                 -0.55434900   -0.13597200   -0.48209200
 H                 -5.47104500   -0.79454700    1.69979300
 B                 -2.44627300   -2.39792200    0.76489900
 B                 -2.14512800    2.36353400    0.49965800
 N                 -1.16161200   -3.19350000    0.29531300
 N                 -0.97418400    2.98263300    1.34833100
 H                 -3.04536000   -2.93911700    1.65860900
 H                 -2.20734500    1.17984100    0.85913900
 H                 -3.19110800   -2.28438300   -0.20945900
 H                 -1.74702700    2.37266000   -0.67838800
 H                 -0.76572500   -3.64827200    1.11377700
 H                 -0.97346500    3.99302600    1.28748200
 Mg                -3.44099000   -0.26737300    0.00284700
 H                 -2.08772700   -1.27809200    1.16168000
 H                 -3.22125000    2.89652100    0.56287400
 H                 -1.45698300   -3.96495700   -0.29367100
 H                 -1.04200200    2.75888300    2.33236300
 H                  4.44119600   -1.84248100    2.70824400
 H                  5.62378300   -0.27640100    0.67924100
 B                  4.14505600   -1.57132400    1.56955400
 N                  4.71675700   -0.15201500    1.11191500
 H                  4.50362700   -2.41683000    0.77060400
 H                  4.88700400    0.43637300    1.91940400
 H                  1.76399900   -0.51462200   -1.18812800
 H                  3.65275500    3.34944100   -1.82807600
 H                  2.71649800   -2.96042300   -0.24851000
 H                  1.07363900    3.00059900   -2.16460400
 B                  2.53877800   -1.37025500   -1.66868900
 B                  2.93705200    2.59812200   -1.22039100
 N                  2.12020400   -2.74544500   -1.04743000
 N                  1.41300600    3.02282400   -1.20718200
 H                  2.37309500   -1.32276600   -2.85704600
 H                  3.01045500    1.49013600   -1.76846800
 H                  2.23655300   -3.50298000   -1.70607400
 H                  1.36265500    4.00447500   -0.95117200
 H                 -0.22777900    0.71277400   -2.24290400
 H                 -2.79125900   -0.66728400   -2.48832700
 B                 -0.87489600   -0.15480800   -1.69503700
 N                 -2.40586100   -0.02019200   -1.80982900
 H                 -0.50603600   -1.24208100   -2.16022700
 H                 -2.66413600    0.90251400   -2.14508900
 H                  1.35466400   -0.57492700    3.06208100
 H                  0.67903500   -1.33010700    1.32444100
60															
E2'zMg Em06/tzvp=-1461.54919432 a.u.                
 B                  1.40090300   -3.45175900    1.26749100
 N                  0.98926500   -2.11621800    1.47988600
 H                  1.32882700    0.30099300   -0.39592900
 H                  0.06648600   -1.95591300    1.87387300
 Mg                 0.45086000   -1.40005800   -0.67924400
 Mg                 0.17186700    1.86284900   -0.34287400
 H                  3.73605000   -1.26669500    2.37940500
 H                  1.68692900   -1.44267600    1.80385900
 Mg                 3.24186700    0.50015900   -0.10834500
 H                  3.37609300   -1.52824700   -0.25503900
 H                  2.84337600    2.41873600    0.52821400
 B                 -5.83413100    0.35142800    0.07505200
 N                 -5.12357300    0.02402500    1.45378800
 H                 -7.02606000    0.49406900    0.07070100
 H                 -5.50359400   -0.58258800   -0.68062700
 H                 -5.21149200    0.77252300    2.12775200
 H                 -5.25453200    1.36266600   -0.34556000
 H                 -0.91051000    0.20504200   -0.61321800
 H                 -5.47356300   -0.81707500    1.89261800
 B                 -2.24899000   -2.07935100    0.55455400
 B                 -1.89066600    2.49253400    0.97603000
 N                 -1.27083600   -2.58845800   -0.57457600
 N                 -0.51515400    1.99534800    1.57833600
 H                 -2.16540600   -2.76082700    1.54604700
 H                 -2.67473200    1.54525300    0.96719400
 H                 -3.41451300   -2.08485900    0.15608800
 H                 -1.68547400    2.82858900   -0.20869600
 H                 -1.07083600   -3.56752500   -0.39918000
 H                 -0.08017700    2.69485500    2.16705300
 Mg                -3.60114800   -0.03032200    0.09554600
 H                 -1.93360300   -0.92321700    0.89193600
 H                 -2.38780600    3.41819000    1.55940000
 H                 -1.73208800   -2.57839900   -1.47813700
 H                 -0.61280700    1.17562900    2.16304200
 H                  2.60471800    0.28833200    1.84376300
 H                  5.53077800   -0.30226900    1.06396900
 B                  3.73811500   -0.05444800    2.27926400
 N                  4.80338000    0.38923900    1.18074700
 H                  3.87652300    0.50247500    3.33996000
 H                  5.26155100    1.25580500    1.43082800
 H                  3.37603900   -0.39757600   -1.93592300
 H                  3.71565900    3.77364000   -0.62735800
 H                  2.01730500   -3.19243200   -1.80622300
 H                  1.39510100    3.54812100   -2.00019600
 B                  3.32737900   -1.54861000   -1.48752300
 B                  2.89879200    2.89017800   -0.61318700
 N                  1.93505800   -2.18360600   -1.89444500
 N                  1.43724700    3.34001000   -1.00875500
 H                  4.28056100   -2.15932300   -1.89642600
 H                  3.25684700    2.02047400   -1.41957900
 H                  1.77513700   -2.03423700   -2.88545100
 H                  1.23389500    4.22621900   -0.55701600
 H                 -0.71212300    1.42638800   -2.17499300
 H                 -3.15483900   -0.21995700   -2.54191800
 B                 -1.22797500    0.37607900   -1.79648400
 N                 -2.76996500    0.38022400   -1.82210800
 H                 -0.71754900   -0.52578900   -2.44157700
 H                 -3.13663300    1.30443800   -2.03002300
 H                  2.55330700   -3.68073400    1.10362400
 H                  0.56671600   -4.29783300    1.17663700
60															
T3zMg Em06/tzvp=-1461.53264335 a.u.                
 B                  0.21019000   -3.39930100    1.00274500
 N                  0.81516700   -2.10923400    1.38380600
 H                  1.42427700    0.33905600   -0.36336000
 H                  0.39982700   -1.65366200    2.18631000
 Mg                 0.48771300   -1.31143300   -0.54300300
 Mg                 0.34588500    1.90022000   -0.29608500
 H                  3.68684700   -1.55856400    2.23212200
 H                  1.82703700   -2.10044800    1.51856900
 Mg                 3.33427600    0.37528600   -0.06218800
 H                  3.25443300   -1.69417400   -0.25896000
 H                  3.04171900    2.31446400    0.58260800
 B                 -5.77459100    0.68539400    0.00397500
 N                 -5.12029100    0.16945700    1.35394700
 H                 -6.94554400    0.94901000    0.00534900
 H                 -5.52339200   -0.20463500   -0.82828500
 H                 -5.16567900    0.85162000    2.09873500
 H                 -5.09147600    1.66926200   -0.31964300
 H                 -0.87133500    0.23821200   -0.50006500
 H                 -5.53853500   -0.68276000    1.70254700
 B                 -2.48041100   -2.06813000    0.45822400
 B                 -1.75147300    2.54212300    0.96155900
 N                 -1.32847300   -2.80740700   -0.33542200
 N                 -0.38744100    2.06668100    1.60570500
 H                 -2.83146500   -2.72554800    1.39926700
 H                 -2.53455000    1.59367800    0.97604700
 H                 -3.44565500   -1.87491200   -0.28757800
 H                 -1.52226700    2.83360300   -0.23465200
 H                 -1.53659400   -3.80059100   -0.30332300
 H                  0.02268000    2.77610800    2.19988100
 Mg                -3.58261100    0.12342300    0.02133500
 H                 -2.05380400   -0.98692300    0.89190800
 H                 -2.25159000    3.49451000    1.49617300
 H                 -1.37395100   -2.61156700   -1.33697800
 H                 -0.49106100    1.25027700    2.19388000
 H                  2.73611200    0.15894200    1.88226000
 H                  5.58301400   -0.67063100    0.99426100
 B                  3.82634500   -0.34788100    2.25161400
 N                  4.91684600    0.07020200    1.16335900
 H                  4.05704700    0.07359900    3.35741100
 H                  5.44957400    0.87851800    1.45713300
 H                  3.39543800   -0.51227300   -1.89504300
 H                  3.97600000    3.63380300   -0.56663600
 H                  1.74527400   -3.14731700   -1.91719800
 H                  1.65777000    3.53130100   -1.94416200
 B                  3.21784100   -1.66779300   -1.49230400
 B                  3.11958200    2.78900300   -0.55678300
 N                  1.76892400   -2.13242300   -1.93164000
 N                  1.68098500    3.31707600   -0.95332400
 H                  4.10630900   -2.35960400   -1.91621200
 H                  3.43498300    1.90704000   -1.36661500
 H                  1.60786700   -1.88164300   -2.90068900
 H                  1.52871400    4.21273300   -0.50016500
 H                 -0.45312500    1.30185200   -2.13421300
 H                 -3.05940900    0.03950300   -2.58496700
 B                 -1.12973700    0.36636000   -1.70807400
 N                 -2.64645400    0.56352300   -1.82307300
 H                 -0.73302600   -0.64652000   -2.26773600
 H                 -2.88769400    1.53413000   -1.99809900
 H                  0.86807200   -4.06706000    0.26044700
 H                 -0.59957900   -3.91634100    1.70068000
60															
E3zMg Em06/tzvp=-1461.56060542 a.u.                
 B                  0.66430300    3.44948300    0.50131800
 N                 -0.18250800    2.27475600    1.10664600
 H                 -1.63967100   -0.20516500   -0.59424900
 H                  0.36683000    1.70453300    1.74219600
 Mg                -0.93467800    1.51431900   -0.62531700
 Mg                -0.45115200   -1.68786700   -0.59201400
 H                 -3.57468300    0.83912800    3.13520700
 H                 -0.92912300    2.65529200    1.68116700
 Mg                -3.45015000   -0.40709100    0.11395800
 H                 -3.23486400    1.69392500    0.26194000
 H                 -3.00051400   -2.38621200    0.36954000
 B                  5.58331800   -1.26647500   -0.29043600
 N                  5.16423000   -0.99012900    1.21282500
 H                  6.66530300   -1.74245000   -0.49954700
 H                  5.47189800   -0.16385100   -0.85875400
 H                  5.09366100   -1.83652100    1.76184200
 H                  4.67986800   -1.98679400   -0.74179800
 H                  0.71212500    0.01994500   -0.42759900
 H                  5.79973400   -0.37055900    1.69704600
 B                  2.89764000    1.92270800    1.02118000
 B                  1.55609300   -2.53568600    0.67430300
 N                  2.10123900    2.89479900    0.05487600
 N                  0.16190800   -2.14440700    1.29699500
 H                  3.05277500    2.43113000    2.09603200
 H                  2.35255200   -1.64016600    0.94432100
 H                  3.98705300    1.68541100    0.49962300
 H                  1.42573100   -2.57801400   -0.57339700
 H                  2.67220800    3.72584200   -0.06676700
 H                 -0.29886900   -2.91824200    1.75894000
 Mg                 3.57551100   -0.29880900    0.13787700
 H                  2.24671000    0.88352500    1.15656500
 H                  1.99423500   -3.59319300    1.03921800
 H                  2.04048100    2.48579300   -0.87420100
 H                  0.21329900   -1.40940000    1.99059700
 H                 -2.52598400   -0.23719500    1.84505000
 H                 -5.45245800    0.41685300    1.65685800
 B                 -3.56747700   -0.22801600    2.56610700
 N                 -4.82690100   -0.37417800    1.58839700
 H                 -3.47292800   -1.17963400    3.30465800
 H                 -5.37350300   -1.19724400    1.79891400
 H                 -4.00661000    0.81925500   -1.39255800
 H                 -3.97450800   -3.57664300   -0.87870800
 H                 -2.35289500    3.42597600   -1.69294500
 H                 -1.83248500   -3.02663800   -2.45928400
 B                 -3.63315200    1.88967100   -0.89907600
 B                 -3.17926500   -2.67647700   -0.82116400
 N                 -2.39711800    2.41357200   -1.73578500
 N                 -1.76553200   -3.01949500   -1.44783300
 H                 -4.56743300    2.64384600   -0.85433900
 H                 -3.64678900   -1.70413700   -1.42929800
 H                 -2.50120200    2.19377900   -2.71810100
 H                 -1.52987400   -3.97698700   -1.20571100
 H                  0.41454100   -0.75376800   -2.25538400
 H                  2.99651100    0.66606600   -2.29348700
 B                  1.03190200    0.09803100   -1.61738600
 N                  2.56149300   -0.05168900   -1.72490500
 H                  0.62464600    1.19522800   -2.01729800
 H                  2.80577700   -0.92122800   -2.19086600
 H                  0.09438300    3.81959400   -0.52647000
 H                  0.84523000    4.36350500    1.26427300
60															
T3'zMg Em06/tzvp=-1461.54983457 a.u.                
 B                  0.63466100    3.50660100    0.84110800
 N                  0.00539000    2.07783600    1.04246900
 H                 -1.56656100   -0.30969300   -0.48903200
 H                 -0.86773000    2.20568700    1.55132100
 Mg                -0.40773500    1.15073200   -0.72553400
 Mg                -0.77543200   -1.97902900   -0.39294100
 H                 -3.54677600    1.50944300    2.83286900
 H                  0.59112400    1.53480400    1.67279600
 Mg                -3.41018500   -0.02195400    0.02226300
 H                 -2.92835600    1.97016800   -0.04245200
 H                 -3.20878200   -2.04868000    0.58522200
 B                  5.52336800   -1.18248700   -0.07081000
 N                  4.92037100   -0.63979900    1.29274900
 H                  6.69205100   -1.46402300   -0.09345400
 H                  5.25883000   -0.30274700   -0.90305000
 H                  4.99109000   -1.29791800    2.05726000
 H                  4.82330300   -2.16542000   -0.35739300
 H                  0.70534600   -0.55250100   -0.57006100
 H                  5.33971300    0.22753100    1.60024200
 B                  2.84645500    2.04349400    0.13057900
 B                  1.67913100   -1.97454400    1.49660800
 N                  1.99081700    3.36577600   -0.02252000
 N                  0.16223500   -2.43336000    1.37504600
 H                  3.87473300    2.10878900   -0.50681100
 H                  1.71125900   -0.74005800    1.46725300
 H                  2.15746200    1.13096300   -0.33589200
 H                  2.29961200   -2.42906300    0.52932500
 H                  2.57832800    4.13867200    0.27381400
 H                  0.12995700   -3.42439300    1.59591000
 Mg                 3.29334500   -0.61974400    0.08875000
 H                  3.04832500    1.82200200    1.30427600
 H                  2.19817900   -2.35386700    2.51546300
 H                  1.81849300    3.54791000   -1.00716400
 H                 -0.35549200   -2.00477500    2.14028100
 H                 -2.59556400    0.09611100    1.82033000
 H                 -5.42689800    1.11108800    1.36661500
 B                 -3.66895000    0.37336200    2.43785000
 N                 -4.86722800    0.27010400    1.38043300
 H                 -3.77109400   -0.44712000    3.31696700
 H                 -5.49399100   -0.49422200    1.59274000
 H                 -3.44841500    0.98766500   -1.74051100
 H                 -4.48597300   -3.18276300   -0.42543100
 H                 -1.39084300    3.33656500   -1.66016700
 H                 -2.33557900   -3.26379000   -2.15449100
 B                 -3.04886900    2.06402900   -1.27174200
 B                 -3.52571900   -2.46874100   -0.53601000
 N                 -1.60794700    2.36281600   -1.85820000
 N                 -2.24809500   -3.18503700   -1.14812400
 H                 -3.86646100    2.91186500   -1.51087500
 H                 -3.81806100   -1.51954400   -1.27465800
 H                 -1.61932200    2.28892000   -2.86828500
 H                 -2.22562400   -4.14327900   -0.81655200
 H                  0.34052300   -1.76220300   -2.10546100
 H                  2.92632000   -0.25418700   -2.49053300
 B                  0.97343600   -0.75680700   -1.76198300
 N                  2.48755500   -0.91974700   -1.86542900
 H                  0.51896400    0.19242500   -2.39982800
 H                  2.78387300   -1.83520800   -2.18185600
 H                 -0.15103100    4.18618500    0.20652500
 H                  0.94590000    4.01394700    1.89131800
60															
E3'zMg Em06/tzvp=-1461.57324009 a.u.                
 B                 -0.97613600    3.59894700   -0.34720700
 N                  0.03926700    2.52240400   -0.85269500
 H                  1.26371600   -0.20328700    0.60053200
 H                  0.86157800    2.97732800   -1.23793200
 Mg                 0.48002400    1.49609500    0.86478500
 Mg                 0.54334000   -1.99345400    0.43361300
 H                  2.94255800    1.42309000   -3.10132000
 H                 -0.32242700    1.96665600   -1.62368200
 Mg                 3.20578200   -0.03327700   -0.13280600
 H                  2.89372200    1.98207900    0.00698500
 H                  4.34126700   -3.11400500    0.32856700
 B                 -5.31997500   -0.67136100   -0.77808100
 N                 -4.34362700    0.52968500   -1.19191800
 H                 -6.40353900   -0.67581100   -1.29277800
 H                 -5.36852500   -0.63656300    0.44625800
 H                 -4.28915900    0.63935300   -2.19816700
 H                 -4.70739700   -1.71039100   -1.09898300
 H                 -0.60561700   -1.37293300    1.92457900
 H                 -4.71808800    1.39581100   -0.82758400
 B                 -1.94911200    1.61714200    1.25698700
 B                 -1.30509300   -1.42445900   -1.86873100
 N                 -2.23633200    2.79609900    0.25370000
 N                  0.10323400   -2.04834100   -1.58647500
 H                 -2.93588200    1.23583300    1.83338100
 H                 -1.36044100   -0.33425300   -1.27734100
 H                 -1.11232900    1.98568800    2.08199500
 H                 -2.16027900   -2.19332500   -1.40615600
 H                 -2.79846000    2.42815000   -0.51278900
 H                  0.13731000   -2.97577600   -1.99708900
 Mg                -3.07783300   -0.82298200   -0.29846500
 H                 -1.47437700    0.68597000    0.61093500
 H                 -1.56261600   -1.22622000   -3.02907600
 H                 -2.82404600    3.48905700    0.70644700
 H                  0.80876500   -1.52014000   -2.10028500
 H                  2.10824000    0.24399900   -1.75536100
 H                  4.96285100    1.11113500   -1.78409200
 B                  3.07255000    0.34521100   -2.56987900
 N                  4.42242200    0.25944600   -1.72231500
 H                  2.97097500   -0.59163900   -3.32982100
 H                  5.02124000   -0.49043700   -2.03871900
 H                  3.64770500    0.93615800    1.57080900
 H                  3.71837000   -1.44634700    1.19122500
 H                  1.78153000    3.36981600    2.06484100
 H                  2.23193300   -3.12864000    2.15190400
 B                  3.22471000    2.03812400    1.20294000
 B                  3.38465500   -2.40118500    0.47919200
 N                  1.92724100    2.36542900    2.03314600
 N                  2.13413300   -3.08901300    1.14400100
 H                  4.11359000    2.84088900    1.30238900
 H                  3.03155400   -1.99358600   -0.63858300
 H                  2.03538100    2.08625500    3.00018800
 H                  2.09043600   -4.06037300    0.85524800
 H                 -1.01318700   -3.10674500    0.93326900
 H                 -3.11171700   -1.20171100    2.25204400
 B                 -1.37230900   -2.35094800    1.85055500
 N                 -2.79219500   -1.81099700    1.50362200
 H                 -1.27990100   -2.95718700    2.88801300
 H                 -3.45612300   -2.58096600    1.51342700
 H                 -0.47073400    4.18964900    0.59075000
 H                 -1.37909900    4.34649900   -1.20590600
60															
T4zMg Em06/tzvp=-1461.50087067 a.u.                
 B                  0.83908000   -2.38410300    1.91595500
 N                  1.99525700   -1.41363100    1.37628500
 H                 -0.17153800    0.81959800    1.70227800
 H                  2.88577500   -1.90404300    1.41193800
 Mg                 0.60233800   -1.66178200   -0.18571000
 Mg                -0.48834500    1.99922000    0.26031400
 H                  4.96967700   -1.37546700    0.91469800
 H                  2.09261800   -0.62797000    2.01261700
 Mg                 3.68392900    0.28668200   -0.18094600
 H                  3.54340500   -1.39837600   -1.26792500
 H                  2.54904900    2.94706900    1.36066100
 B                 -5.67386000   -1.00347600   -0.91963300
 N                 -5.49741400   -0.67624900    0.62094800
 H                 -6.74005300   -1.41080000   -1.29375500
 H                 -4.76843600   -1.81274800   -1.17475700
 H                 -6.12834400    0.03928800    0.95672000
 H                 -5.37635300    0.05447800   -1.50210900
 H                 -0.37419200    0.17738600   -0.73847800
 H                 -5.62133000   -1.48546300    1.21402600
 B                 -1.61084200   -2.19477800    0.87343100
 B                 -3.27094100    1.99736400    0.95201000
 N                 -0.49201100   -1.55051300    1.75871900
 N                 -2.10557600    3.06480100    0.92724600
 H                 -2.61111200   -1.48243800    0.86741100
 H                 -2.76421600    0.91472800    1.29025300
 H                 -1.92318100   -3.30916600    1.20329700
 H                 -3.73076400    1.89908300   -0.18819500
 H                 -0.30806900   -0.08294500    1.64874300
 H                 -2.38857200    3.86734000    0.37655000
 Mg                -3.68531300   -0.17782800   -0.16422000
 H                 -1.20898100   -2.27154900   -0.32051100
 H                 -4.15563400    2.25617400    1.72584900
 H                 -0.88501700   -1.44943000    2.68698300
 H                 -1.98220100    3.42619500    1.86728100
 H                  4.56264600    0.43435400    1.64598300
 H                  6.25565800   -0.23046900   -0.90532600
 B                  5.46335100   -0.26987100    1.13179900
 N                  5.71230000    0.36928100   -0.29983600
 H                  6.39207900   -0.32796400    1.88881700
 H                  6.19142600    1.25895200   -0.25519300
 H                  2.42020700    0.22947300   -1.73697200
 H                  3.47932400    2.31088200   -0.28627600
 H                  1.68424500   -2.75209800   -2.33181600
 H                  1.29710400    2.56563800   -1.48286200
 B                  2.74527300   -0.92188000   -2.07886200
 B                  2.41750800    2.31282600    0.34688200
 N                  1.44655900   -1.80913900   -2.04220600
 N                  1.22488300    2.85806600   -0.51125500
 H                  3.27747300   -0.85096400   -3.15515000
 H                  2.12873100    1.15529800    0.68055500
 H                  0.80690400   -1.46693900   -2.75479700
 H                  1.26068800    3.87013800   -0.53632500
 H                 -1.25951100    1.78549800   -1.55200100
 H                 -2.23833900   -1.13578600   -2.06109300
 B                 -1.02185800    0.58932800   -1.73641800
 N                 -2.36631500   -0.15809500   -1.81288500
 H                 -0.28402700    0.49847000   -2.68987800
 H                 -2.92086400    0.22262500   -2.57547100
 H                  0.81116600   -3.28603100    1.05036300
 H                  1.01891200   -2.84621800    3.00569700
60															
E4zMg Em06/tzvp=-1461.53570755 a.u.                
 B                 -1.15987500   -2.27256800   -1.53873400
 N                 -2.35776100   -1.28768100   -1.87156200
 H                  0.27496600    1.89521700   -3.20911800
 H                 -3.07794500   -1.83968100   -2.33380800
 Mg                -0.40148800   -1.73978700    0.69166500
 Mg                 0.46721800    1.99907400    0.46437500
 H                 -5.28459400   -1.18255000   -0.72815700
 H                 -2.03465300   -0.66371600   -2.60961700
 Mg                -3.43944000   -0.15068700   -0.49919400
 H                 -3.46351300   -1.37258200    1.25434100
 H                 -1.46264600    3.18133500   -1.36216500
 B                  5.70604600   -0.97922300    0.10340000
 N                  5.12549200   -0.59010100   -1.31882800
 H                  6.83966300   -1.36931600    0.16753100
 H                  4.91649600   -1.83400000    0.54123000
 H                  5.61795800    0.17446900   -1.76071800
 H                  5.54393800    0.03687300    0.79978100
 H                  0.58756200    0.09312300    1.09046500
 H                  5.12248000   -1.36225000   -1.97156400
 B                  1.37471500   -2.27155200   -0.82130500
 B                  2.79531900    1.98414600   -0.91448800
 N                  0.10952300   -1.46043400   -1.20147100
 N                  1.87009300    3.16302800   -0.42850300
 H                  2.38278100   -1.56932600   -0.90057200
 H                  2.08364500    0.95178100   -0.96050500
 H                  1.57388900   -3.29677700   -1.42088500
 H                  3.67597400    1.81411100   -0.07276100
 H                  1.00700900    1.74433400   -3.27447600
 H                  2.39882200    3.85341700    0.08783000
 Mg                 3.55846800   -0.25834300   -0.06424400
 H                  1.28345100   -2.61370800    0.41754900
 H                  3.27692700    2.13877100   -2.00521600
 H                  0.30852700   -0.72875400   -1.86784200
 H                  1.48394000    3.65415200   -1.22829800
 H                 -4.98290500    0.36591300   -1.93948600
 H                 -5.47361400    0.56524800    1.14765700
 B                 -5.64308200   -0.01325300   -0.95938000
 N                 -5.07270900    0.82878100    0.25716800
 H                 -6.82115900    0.03401500   -1.18157800
 H                 -5.21888500    1.82283000    0.14419000
 H                 -1.91655700   -0.13923400    0.94845600
 H                 -2.71244800    1.70004700   -0.96594400
 H                 -1.99487800   -2.74767100    2.58854500
 H                 -1.96124200    1.98845800    1.48873100
 B                 -2.53816600   -0.80256800    1.81932300
 B                 -1.63875700    2.20505200   -0.67442200
 N                 -1.53134500   -1.87560000    2.37057500
 N                 -1.45281500    2.58553300    0.84318000
 H                 -2.94025300   -0.01018500    2.63326400
 H                 -0.75481200    1.36688400   -0.96333600
 H                 -1.09147900   -1.55775500    3.22591100
 H                 -1.73806000    3.53442000    1.03896200
 H                  1.40876100    1.58661500    2.14644300
 H                  2.70076300   -1.24951500    2.12629000
 B                  1.29961400    0.35362600    2.08832200
 N                  2.69400900   -0.26765200    1.86194600
 H                  0.69106900   -0.00294700    3.06868100
 H                  3.37645800    0.16010900    2.48119300
 H                 -1.48192900   -2.88858500   -0.46792600
 H                 -1.03109200   -3.12606500   -2.38541500
58															
E4z*Mg Em06/tzvp=-1460.36185106 a.u.                
 B                 -1.20645700   -2.41832700   -1.36919400
 N                 -2.43079100   -1.49331500   -1.76790200
 H                 -3.16780900   -2.10392500   -2.11580800
 Mg                -0.41147900   -1.66621000    0.79305100
 Mg                 0.52998400    2.04942900    0.28630500
 H                 -5.34491700   -1.10118900   -0.62887300
 H                 -2.15211100   -0.97349200   -2.59877700
 Mg                -3.44063700   -0.17078500   -0.51601800
 H                 -3.50206500   -1.21884000    1.32767000
 H                 -1.44494400    3.11961700   -1.65163000
 B                  5.68096300   -1.03940900    0.03632500
 N                  5.08611600   -0.67426100   -1.38643500
 H                  6.80143300   -1.46624100    0.09275200
 H                  4.87103900   -1.85263300    0.51524100
 H                  5.59502000    0.05922400   -1.86112800
 H                  5.56604300    0.00248500    0.70376400
 H                  0.61571300    0.16902700    0.99798100
 H                  5.04393700   -1.46548300   -2.01453100
 B                  1.34439600   -2.28478600   -0.71782800
 B                  2.84789900    2.00139000   -1.01233900
 N                  0.04609600   -1.54873300   -1.13095900
 N                  1.97917100    3.22069400   -0.51959500
 H                  2.31854500   -1.54630900   -0.87223100
 H                  2.09787400    0.99107200   -1.02013400
 H                  1.57368900   -3.34363200   -1.24355100
 H                  3.74568200    1.80773900   -0.19548600
 H                  2.52122400    3.85720400    0.04899500
 Mg                 3.55957000   -0.25586900   -0.10854200
 H                  1.28606700   -2.53636900    0.54482900
 H                  3.29631200    2.11857100   -2.11971100
 H                  0.20516000   -0.86271400   -1.85360400
 H                  1.65346500    3.76511600   -1.31010500
 H                 -4.96426600    0.28997700   -1.99851800
 H                 -5.41141500    0.84645400    1.05097700
 B                 -5.63494500    0.05722900   -0.98106800
 N                 -5.00119400    0.98634600    0.13701300
 H                 -6.81066000    0.15190100   -1.20044800
 H                 -5.08384000    1.96985500   -0.08266500
 H                 -1.91788200   -0.06575800    0.91336500
 H                 -2.58326600    1.56643700   -1.18924700
 H                 -2.05018500   -2.56322100    2.69788600
 H                 -1.92221700    2.06330400    1.24804100
 B                 -2.54896500   -0.64345200    1.83885200
 B                 -1.55288200    2.16654900   -0.92112800
 N                 -1.57129700   -1.70491500    2.45930300
 N                 -1.40471900    2.62695500    0.58044700
 H                 -2.91186000    0.22091700    2.59540200
 H                 -0.61258900    1.37641800   -1.17566700
 H                 -1.14910600   -1.35919900    3.31218700
 H                 -1.70261100    3.58224300    0.71665700
 H                  1.39858800    1.69371700    2.03261700
 H                  2.72583300   -1.12138100    2.13677400
 B                  1.30516800    0.45995600    2.00233800
 N                  2.70972100   -0.15522800    1.82020900
 H                  0.68227700    0.11907800    2.97980900
 H                  3.38348700    0.31420100    2.41791300
 H                 -1.49618000   -2.94102800   -0.24267000
 H                 -1.07034800   -3.34047800   -2.13997300
60															
T1yMg Em06/tzvp=-1461.51590378 a.u.                
 B                  1.70240500   -1.36978600    1.99467300
 N                  3.02783600   -0.56239400    1.95197700
 H                  0.84080100   -0.72534300    1.36708800
 H                  3.00484800    0.18358800    2.64104200
 Mg                 0.60170300   -2.06047700   -0.08417700
 Mg                 0.32271300    1.62959200   -0.01698800
 H                  5.71694800    0.02355600    0.55764900
 H                  3.80683000   -1.14510300    2.24295800
 Mg                 3.52365200    0.34786000    0.12059800
 H                  3.86099600   -1.64858500   -0.73473800
 H                 -0.34712100    4.18564400    1.21815400
 B                 -5.57358600   -0.01796000   -0.97235000
 N                 -5.31886200   -0.30575300    0.56486200
 H                 -6.70752800    0.15570000   -1.33226500
 H                 -5.05693600   -0.97661200   -1.56477200
 H                 -5.62763400    0.44078200    1.17291800
 H                 -4.87302900    0.97633700   -1.22889000
 H                 -0.51301000   -0.23188600   -0.29232500
 H                 -5.75207000   -1.15857200    0.89251200
 B                 -2.40292800   -2.27377400    0.92365300
 B                 -2.38597500    1.97811100    1.20026100
 N                 -1.02824100   -3.03049200    0.75197700
 N                 -0.92198500    1.59977900    1.64923800
 H                 -3.10152100   -2.74236600    1.78658400
 H                 -3.24557400    1.57483500    1.94726700
 H                 -3.00606500   -2.32542600   -0.15144000
 H                 -2.56271000    1.52346300    0.05316400
 H                 -0.70219700   -3.26389500    1.68820800
 H                 -0.63765200    2.22415900    2.39707800
 Mg                -3.43052300   -0.31748400   -0.18106700
 H                 -2.17031200   -1.08835700    1.21944000
 H                 -2.46946300    3.19714100    1.05267700
 H                 -1.22688100   -3.93369900    0.33326800
 H                 -0.91943400    0.67691900    2.07709600
 H                  4.87377300    1.77156900    0.99631500
 H                  5.32581600    0.61355500   -1.88048700
 B                  5.65097200    1.20644300    0.20426700
 N                  4.87091900    1.17818000   -1.17555200
 H                  6.73042500    1.73587300    0.22655600
 H                  4.73453000    2.09789900   -1.57194600
 H                  2.12426700   -0.68873100   -1.00771900
 H                 -1.11048100    5.48547900   -0.18415300
 H                  2.57917400   -3.68329300   -0.82979900
 B                  2.85262700   -1.62077300   -1.42923700
 B                 -0.76598800    4.39218100    0.12717400
 N                  2.02643400   -2.95636000   -1.26546000
 N                 -0.65346600    3.32837200   -0.90355800
 H                  3.10806500   -1.35355700   -2.57394500
 H                  2.08133100    1.62932800    0.11871700
 H                  1.75836100   -3.31429500   -2.17279500
 H                 -0.02140200    0.69343100   -1.98599900
 H                 -2.39913400   -1.05112900   -2.44815000
 B                 -0.64149000   -0.26080900   -1.52954500
 N                 -2.14591900   -0.25514100   -1.87315600
 H                 -0.08814800   -1.27832400   -1.92284400
 H                 -2.41960100    0.55165300   -2.42311500
 H                  1.88261300   -2.45610400    1.43328700
 H                  1.23460200   -1.58365400    3.08819400
 H                 -0.52478900    3.70561200   -1.83566200
 H                 -1.56843500    2.86702200   -0.92628800
60															
E1yMg Em06/tzvp=-1461.54251410 a.u.                
 B                  1.70025300   -1.34750800    2.01180300
 N                  3.00617200   -0.51084400    1.96821700
 H                  0.81969700   -0.72439200    1.38639000
 H                  2.96057500    0.24584300    2.64444500
 Mg                 0.64230400   -2.05799900   -0.07226300
 Mg                 0.30042000    1.69065400   -0.05479700
 H                  5.70367300    0.05262800    0.59031400
 H                  3.79497900   -1.07140000    2.27611400
 Mg                 3.50978900    0.38881900    0.13165300
 H                  3.87075400   -1.61595200   -0.72478900
 H                 -0.84791400    4.48028300    1.10067800
 B                 -5.58765100   -0.15998800   -0.87778600
 N                 -5.21673000   -0.29393400    0.65756700
 H                 -6.74771500   -0.08449500   -1.17738800
 H                 -5.06982300   -1.16224900   -1.41498400
 H                 -5.43426000    0.53400400    1.19547200
 H                 -4.94513700    0.81876600   -1.27553300
 H                 -0.53705700   -0.17224500   -0.27432800
 H                 -5.66429100   -1.07604500    1.11675900
 B                 -2.35061800   -2.38596000    0.88008200
 B                 -2.30047000    2.06287200    1.14521400
 N                 -0.95298400   -3.09250100    0.75601600
 N                 -0.88673100    1.72373200    1.65996900
 H                 -3.07319300   -2.86846800    1.71483300
 H                 -3.18260100    2.11022200    1.95829100
 H                 -2.91155600   -2.46496200   -0.22144500
 H                 -2.57215100    1.37366900    0.17195300
 H                 -0.63331500   -3.29392500    1.70166000
 H                 -0.60633000    2.38801000    2.37435700
 Mg                -3.42854900   -0.53801500   -0.27156300
 H                 -2.16675900   -1.19088900    1.17376800
 H                 -2.37950200    3.23991400    0.63281000
 H                 -1.10030000   -4.00997000    0.34750300
 H                 -0.90253700    0.82045800    2.12696200
 H                  4.85904800    1.80493500    1.00947900
 H                  5.33439600    0.62370300   -1.85398300
 B                  5.64294400    1.23294000    0.22838300
 N                  4.87611200    1.19732100   -1.15859000
 H                  6.72253200    1.76164700    0.25784500
 H                  4.74976700    2.11435400   -1.56449000
 H                  2.11827000   -0.68540000   -0.98683700
 H                 -2.27816200    4.86858500   -0.30426400
 H                  2.62222600   -3.67274300   -0.83450400
 B                  2.86245000   -1.60085900   -1.41863000
 B                 -1.45956900    4.11308600    0.13601200
 N                  2.05841200   -2.95058400   -1.26360000
 N                 -0.55342300    3.41096200   -0.89365400
 H                  3.10915700   -1.31827000   -2.56145100
 H                  2.06273600    1.64074700    0.10382500
 H                  1.79072900   -3.30642800   -2.17172900
 H                  0.03692000    0.67579400   -1.98942400
 H                 -2.33586700   -0.84606500   -2.64253700
 B                 -0.63465000   -0.23105900   -1.51122000
 N                 -2.13147600   -0.19110400   -1.89607700
 H                 -0.12808600   -1.28826200   -1.86231700
 H                 -2.40941600    0.71248100   -2.26595400
 H                  1.90878600   -2.42905100    1.44960000
 H                  1.23958800   -1.57726300    3.10534200
 H                  0.20966800    4.04671900   -1.10986100
 H                 -1.03399800    3.27525100   -1.77716200
60															
2 Em06/tzvp=-3371.69929493  a.u.                
 B                  1.03463500   -0.00000100    1.81119700
 N                  2.49396100   -0.00000100    2.26204200
 H                  1.00577300    0.00000000    0.55224300
 H                  2.75963700    0.80946600    2.80665800
 Ca                 0.00000000   -1.98814400    0.00000000
 Ca                 0.00000100    1.98814400    0.00000000
 H                  5.40533100   -0.99395600    1.17153700
 H                  2.75963800   -0.80946700    2.80665700
 Ca                 3.61520700    0.00000000    0.07086000
 H                  2.39654400   -2.20232500    0.45063100
 H                  2.39654500    2.20232400    0.45063100
 B                 -6.01968900    0.00000000   -0.73577700
 N                 -5.79287600    0.00000000    0.81754400
 H                 -7.15514500    0.00000000   -1.13722000
 H                 -5.40533000   -0.99395500   -1.17153800
 H                 -6.19651700    0.81132200    1.26759300
 H                 -5.40533000    0.99395600   -1.17153800
 H                 -1.00576900    0.00000000   -0.55224200
 H                 -6.19651700   -0.81132200    1.26759300
 B                 -2.50392800   -2.32890700    0.78495500
 B                 -2.50392700    2.32890700    0.78495500
 N                 -1.49312400   -3.40437000    1.23532700
 N                 -1.49312400    3.40437000    1.23532700
 H                 -3.68465500   -2.46713100    1.03490400
 H                 -2.12093600    1.25612300    1.27761300
 H                 -2.39654400   -2.20232300   -0.45063100
 H                 -2.39654300    2.20232300   -0.45063100
 H                 -1.42574000   -3.47189200    2.24302300
 H                 -1.73021100    4.33059700    0.90320700
 Ca                -3.61520800    0.00000000   -0.07085900
 H                 -2.12093600   -1.25612300    1.27761300
 H                 -3.68465500    2.46713200    1.03490400
 H                 -1.73021200   -4.33059700    0.90320800
 H                 -1.42573900    3.47189300    2.24302300
 H                  5.40533100    0.99395500    1.17153700
 H                  6.19651500   -0.81132300   -1.26759600
 B                  6.01969000    0.00000000    0.73577500
 N                  5.79287400    0.00000000   -0.81754600
 H                  7.15514600    0.00000000    1.13721700
 H                  6.19651500    0.81132200   -1.26759500
 H                  2.12093600   -1.25612400   -1.27761300
 H                  3.68465500    2.46713300   -1.03490500
 H                  1.73021100   -4.33059800   -0.90320900
 H                  1.42573900    3.47189400   -2.24302200
 B                  2.50392700   -2.32890800   -0.78495500
 B                  2.50392800    2.32890800   -0.78495500
 N                  1.49312300   -3.40437000   -1.23532700
 N                  1.49312400    3.40437100   -1.23532600
 H                  3.68465500   -2.46713300   -1.03490500
 H                  2.12093700    1.25612400   -1.27761300
 H                  1.42573900   -3.47189200   -2.24302300
 H                  1.73021200    4.33059800   -0.90320600
 H                 -0.41061600    1.00218500   -2.15404300
 H                 -2.75963600   -0.80946700   -2.80665600
 B                 -1.03463400    0.00000000   -1.81119600
 N                 -2.49396000    0.00000000   -2.26204000
 H                 -0.41061500   -1.00218400   -2.15404400
 H                 -2.75963600    0.80946600   -2.80665600
 H                  0.41061700   -1.00218700    2.15404200
 H                  0.41061600    1.00218300    2.15404400
60															
T1zCa Em06/tzvp=-3371.66330640 a.u.                
 B                  1.18139300   -1.18898300    2.60700700
 N                  2.32070500   -0.72118100    3.23321300
 H                  1.08293200    0.07215600    0.43503400
 H                  2.30855600    0.01999200    3.91300600
 Ca                 0.13024200   -1.82652100   -0.33829200
 Ca                 0.06634300    1.97036800   -0.16256300
 H                  4.50562200   -1.12061900    1.34819900
 H                  3.25484800   -1.02725700    3.00091400
 Ca                 3.31165900    0.13581600   -0.24649900
 H                  2.57405800   -2.07012200   -0.29866900
 H                  2.45709000    2.31106300    0.21212300
 B                 -5.96452800    0.10203100   -0.26467700
 N                 -5.51923300   -0.05599300    1.23117200
 H                 -7.14520400    0.16194100   -0.49685100
 H                 -5.44990000   -0.85430700   -0.87796400
 H                 -5.82589800    0.71364100    1.81187000
 H                 -5.38727100    1.12370800   -0.68780000
 H                 -1.05773000    0.09495900   -0.74137400
 H                 -5.87729500   -0.90139300    1.65618000
 B                 -2.30093200   -2.36298600    0.58056200
 B                 -2.26511000    2.22773400    1.07706400
 N                 -1.24872500   -3.47086000    0.76919400
 N                 -1.14712400    3.20603700    1.50446200
 H                 -3.43852100   -2.52647100    0.97763800
 H                 -1.86720800    1.09240500    1.37890100
 H                 -2.35760900   -2.10289400   -0.63471600
 H                 -2.33699500    2.25526400   -0.17020800
 H                 -1.08627200   -3.69357300    1.74318500
 H                 -1.38745600    4.17431300    1.33221800
 Ca                -3.48866500   -0.00460800    0.03904400
 H                 -1.84859200   -1.34411700    1.13380600
 H                 -3.38921400    2.37777600    1.50592100
 H                 -1.50322100   -4.33821100    0.31470200
 H                 -0.94134700    3.14004900    2.49313500
 H                  4.48634400    0.84844100    1.63443000
 H                  6.21468400   -0.66680500   -0.49922000
 B                  5.23360900   -0.10743800    1.34978100
 N                  5.66604400    0.10439500   -0.14087000
 H                  6.09513100   -0.21934500    2.18461200
 H                  6.22666900    0.93758100   -0.26624100
 H                  2.10034300   -0.96527900   -1.89136000
 H                  3.65623300    2.82790300   -1.28685400
 H                  1.68148100   -4.05542100   -1.72962900
 H                  1.29127500    3.85251800   -2.25096500
 B                  2.51422500   -2.08383500   -1.54729900
 B                  2.49907500    2.59774300   -1.00573000
 N                  1.41959900   -3.09840500   -1.92908900
 N                  1.40563100    3.64985200   -1.26602800
 H                  3.64742000   -2.22336400   -1.95803900
 H                  2.13971900    1.57215900   -1.61224500
 H                  1.18680500   -3.06463100   -2.91347000
 H                  1.59152300    4.53530400   -0.81252400
 H                 -0.62079000    1.22188600   -2.31076600
 H                 -3.01656900   -0.56919000   -2.86260900
 B                 -1.20100800    0.18351800   -1.98629800
 N                 -2.69728800    0.19873100   -2.28813500
 H                 -0.60200900   -0.78123100   -2.45127300
 H                 -3.03012400    1.04545600   -2.72858300
 H                  1.29654500   -2.10542200    1.83279000
 H                  0.09948200   -0.77690200    2.88938500
60															
E1zCa Em06/tzvp=-3371.66357188 a.u.                
 B                  1.19705700   -1.67654300    2.51233000
 N                  2.19826100   -1.25206200    3.35641300
 H                  1.14425300    0.07664600    0.42359500
 H                  2.02553000   -0.72623200    4.19593600
 Ca                 0.17281900   -1.78474800   -0.45632700
 Ca                 0.10000700    1.99919300   -0.06642400
 H                  4.24410000   -1.17829100    1.32940500
 H                  3.17946100   -1.34324200    3.13284200
 Ca                 3.32414600    0.19999600   -0.35059700
 H                  2.64139100   -2.00001700   -0.55615300
 H                  2.51472900    2.35802200    0.20181900
 B                 -5.93577400    0.14265900   -0.18755500
 N                 -5.46868200   -0.12977800    1.28524100
 H                 -7.11977300    0.22421600   -0.39561400
 H                 -5.43547400   -0.76646900   -0.87900100
 H                 -5.76379700    0.59415600    1.92741300
 H                 -5.36038800    1.19115800   -0.54144300
 H                 -1.02040400    0.15377400   -0.74033000
 H                 -5.82360900   -1.00419500    1.64988900
 B                 -2.27440800   -2.39265300    0.40168000
 B                 -2.20617800    2.15615300    1.21955200
 N                 -1.22010300   -3.50955600    0.50322100
 N                 -1.11148000    3.15048400    1.66555200
 H                 -3.40922800   -2.58722900    0.79364300
 H                 -1.76097700    1.01822700    1.44128800
 H                 -2.33686700   -2.04239500   -0.78851200
 H                 -2.31744000    2.25203100   -0.02063300
 H                 -1.06373400   -3.81409500    1.45583100
 H                 -1.38390400    4.11651200    1.53394000
 Ca                -3.45528400    0.00444700    0.07012300
 H                 -1.82149400   -1.41726500    1.02927900
 H                 -3.32102000    2.23708400    1.69081500
 H                 -1.46918300   -4.33525300   -0.02569500
 H                 -0.88279500    3.05456500    2.64668700
 H                  4.10045000    0.75312900    1.76469200
 H                  6.25579900   -0.53657900   -0.11357000
 B                  4.92101100   -0.15769400    1.55065300
 N                  5.62152300    0.19007600    0.19274500
 H                  5.61251400   -0.32214500    2.52596200
 H                  6.16739900    1.04079200    0.24467200
 H                  2.05083800   -0.78244200   -2.02204500
 H                  3.62249000    2.92444000   -1.34874000
 H                  1.69921100   -3.88457000   -2.07116700
 H                  1.20147600    3.96995400   -2.13658900
 B                  2.50630200   -1.91324400   -1.79299400
 B                  2.48414100    2.68034800   -1.00533700
 N                  1.41211500   -2.92146300   -2.18994100
 N                  1.37373000    3.73412100   -1.16757600
 H                  3.61652800   -1.98727000   -2.28188200
 H                  2.09516200    1.67294200   -1.62230900
 H                  1.12527100   -2.82437800   -3.15572200
 H                  1.57965900    4.60427500   -0.69379100
 H                 -0.61940700    1.37958800   -2.24384400
 H                 -3.02221700   -0.37832800   -2.85936400
 B                 -1.19007600    0.32069200   -1.97438600
 N                 -2.69275300    0.35445600   -2.24589900
 H                 -0.60032000   -0.61094500   -2.51066400
 H                 -3.03071200    1.22573400   -2.63104700
 H                  1.50833700   -2.31460700    1.53923200
 H                  0.04573800   -1.48159500    2.75768300
60															
T1'zCa Em06/tzvp=-3371.65856894 a.u.                
 B                  2.61662100   -2.08413600    2.16102200
 N                  2.83710900   -0.72101600    2.36405500
 H                  0.60815600    0.06570100    0.98109500
 H                  2.05091200   -0.07827300    2.34589600
 Ca                -0.02886000   -1.77737200   -0.10387200
 Ca                -0.13130100    1.94171900    0.11303800
 H                  5.40797800   -0.88470500    0.92992800
 H                  3.68773100   -0.36713300    2.77858900
 Ca                 3.56336900    0.15664900   -0.13587200
 H                  2.97986700   -2.12258900   -0.21747400
 H                  2.33656000    2.12792700    0.62624200
 B                 -6.12706200    0.00588900   -0.54623500
 N                 -5.79013700   -0.10877700    0.98174400
 H                 -7.28848900    0.02262800   -0.86609500
 H                 -5.53959900   -0.94532100   -1.09965100
 H                 -6.15951400    0.66400300    1.52023100
 H                 -5.55204500    1.03715500   -0.94731700
 H                 -1.21314600    0.09607000   -0.62353900
 H                 -6.15616800   -0.95495300    1.39831900
 B                 -2.50236200   -2.36203700    0.65107100
 B                 -2.59719100    2.25301500    1.04651200
 N                 -1.43135000   -3.42504000    0.96627400
 N                 -1.53206400    3.23868200    1.57953100
 H                 -3.66825100   -2.57382200    0.91777600
 H                 -2.23974900    1.12525800    1.41932500
 H                 -2.43586900   -2.11598600   -0.56902100
 H                 -2.52326000    2.25226100   -0.19961500
 H                 -1.35613800   -3.62177100    1.95612000
 H                 -1.74103000    4.20201800    1.34876800
 Ca                -3.67886800   -0.02055700   -0.05661400
 H                 -2.15144300   -1.32233400    1.23529700
 H                 -3.76269600    2.41307000    1.34068200
 H                 -1.61062500   -4.31265000    0.51437800
 H                 -1.45354100    3.20341500    2.58792000
 H                  5.17492300    1.06602600    1.24616100
 H                  6.27226100   -0.24658500   -1.38409600
 B                  5.92127300    0.22365500    0.69938400
 N                  5.77060100    0.44741600   -0.84539000
 H                  7.02528400    0.29008400    1.17378200
 H                  6.11190900    1.35081100   -1.14761200
 H                  1.82830800   -0.85788700   -1.23800800
 H                  3.57264000    2.64104500   -0.84174000
 H                  1.77349300   -3.96229400   -1.34137300
 H                  1.31915600    3.87324200   -1.77429300
 B                  2.45926300   -1.93208700   -1.32221700
 B                  2.39632800    2.47321600   -0.57187300
 N                  1.42803000   -3.04135900   -1.57685500
 N                  1.38253700    3.60143900   -0.80146900
 H                  3.34759800   -1.72988200   -2.13081900
 H                  1.99156300    1.49406800   -1.22120000
 H                  1.13866700   -3.08510500   -2.54658700
 H                  1.59494100    4.44348900   -0.28215700
 H                 -0.63149200    1.22754000   -2.13805400
 H                 -2.96549600   -0.55761300   -2.92365000
 B                 -1.24102200    0.18918600   -1.87450600
 N                 -2.70475200    0.20149800   -2.30948600
 H                 -0.60652800   -0.77839700   -2.28567700
 H                 -3.00178300    1.05415900   -2.76395300
 H                  3.48405000   -2.87786900    2.31489600
 H                  1.51500800   -2.44697900    1.84830900
60															
E1'zCa Em06/tzvp=-3371.65924414 a.u.                
 B                 -2.78315900   -2.07287700   -2.01805600
 N                 -2.93220400   -0.69624200   -2.19866700
 H                 -0.39563700    0.04208600   -1.30306700
 H                 -2.10075000   -0.10687500   -2.20700000
 Ca                 0.09946900   -1.77779400   -0.10053700
 Ca                 0.17991000    1.90926500   -0.29894500
 H                 -5.58298200   -0.84790300   -0.81352200
 H                 -3.75937400   -0.29993900   -2.62311100
 Ca                -3.73568800    0.16279000    0.25816900
 H                 -3.27358600   -2.18922000    0.42438700
 H                 -2.35551200    1.95386900   -0.67504300
 B                  6.13193700    0.01495400    0.80967800
 N                  5.90215500   -0.09072700   -0.73878600
 H                  7.26833200    0.03484900    1.20938400
 H                  5.51176300   -0.94216500    1.31458700
 H                  6.30564900    0.68626600   -1.24584600
 H                  5.52563200    1.04117700    1.17673200
 H                  1.22834500    0.09050300    0.52556500
 H                  6.29816100   -0.93353600   -1.13418600
 B                  2.61638800   -2.37251900   -0.65791900
 B                  2.72183000    2.27380100   -1.00451800
 N                  1.56334100   -3.41252500   -1.09813000
 N                  1.68604600    3.25358300   -1.60510900
 H                  3.79799300   -2.60361500   -0.81192900
 H                  2.42031500    1.14870900   -1.43008300
 H                  2.43420100   -2.14420600    0.55444500
 H                  2.54323500    2.24537300    0.23002100
 H                  1.57933100   -3.58002600   -2.09608100
 H                  1.86163000    4.21480900   -1.34007300
 Ca                 3.72390500   -0.01061500    0.15001000
 H                  2.33946900   -1.31982200   -1.25637500
 H                  3.90416000    2.46248500   -1.19701900
 H                  1.69483300   -4.31494100   -0.65902000
 H                  1.69295800    3.23699900   -2.61712900
 H                 -5.36530100    1.11178100   -1.07306000
 H                 -6.43599300   -0.27693600    1.52965400
 B                 -6.09977200    0.25003100   -0.54328900
 N                 -5.93310600    0.42931200    1.00820300
 H                 -7.21055400    0.32279000   -0.99976600
 H                 -6.27452000    1.32396700    1.33579200
 H                 -1.81238500   -0.88367700    0.70006300
 H                 -3.56284800    2.57166800    0.77239800
 H                 -1.73691700   -3.89230000    1.21968100
 H                 -1.26019800    3.81063200    1.60349100
 B                 -2.40077100   -1.85544400    1.22701900
 B                 -2.38614900    2.37134700    0.50044700
 N                 -1.37297000   -2.97387600    1.43326000
 N                 -1.37652600    3.51657800    0.64196000
 H                 -2.93833600   -1.37630100    2.21646700
 H                 -1.98566600    1.43326000    1.20126400
 H                 -1.02349600   -3.01595100    2.38227800
 H                 -1.63339900    4.34438500    0.11951000
 H                  0.54930900    1.23173900    1.98949600
 H                  2.79382100   -0.59034100    2.94419000
 B                  1.16000000    0.18442300    1.77657100
 N                  2.58581000    0.17955000    2.32344400
 H                  0.48209300   -0.77262200    2.13581800
 H                  2.85117300    1.02375000    2.81194200
 H                 -3.68984500   -2.82177900   -2.16883500
 H                 -1.69637400   -2.50000100   -1.73285500
60															
T2zCa Em06/tzvp=-3371.62945185 a.u.                
 B                  2.19689700   -1.91389800    2.31851500
 N                  2.45757400   -0.58604200    2.06794500
 H                  0.33273400    0.20561400    1.27282400
 H                  1.12442700    0.03428700    1.57408000
 Ca                -0.04297000   -1.94481400   -0.10800300
 Ca                -0.10170000    2.07395000   -0.01021800
 H                  5.52986800   -0.90788800    1.14649700
 H                  3.07898200   -0.16516800    2.75524000
 Ca                 3.69901800    0.05973800    0.05373400
 H                  3.35314900   -2.16495100   -0.64854600
 H                  2.21356000    2.20897900    0.72103600
 B                 -6.09236600    0.08152000   -0.62959300
 N                 -5.86382700   -0.01587300    0.92038100
 H                 -7.22740400    0.12307200   -1.02859800
 H                 -5.49196300   -0.89262900   -1.12599800
 H                 -6.25767500    0.77161500    1.41897400
 H                 -5.46271800    1.09110800   -1.00463900
 H                 -0.98454400    0.07768800   -0.58530400
 H                 -6.27890200   -0.84718300    1.32084900
 B                 -2.53200400   -2.32513200    0.66736800
 B                 -2.53547200    2.28384200    0.98069800
 N                 -1.58172200   -3.51387100    0.88015000
 N                 -1.51596100    3.34048600    1.45560900
 H                 -3.69989800   -2.40230900    1.00183700
 H                 -2.10782200    1.18511200    1.36550300
 H                 -2.50611000   -2.04873000   -0.54512800
 H                 -2.49685900    2.25389100   -0.26569500
 H                 -1.46538400   -3.76708000    1.85317100
 H                 -1.78746200    4.28586400    1.21613900
 Ca                -3.68991400    0.01100800    0.02576100
 H                 -2.03663300   -1.34348300    1.25287200
 H                 -3.70233600    2.38109300    1.30251500
 H                 -1.88113300   -4.35269100    0.40031600
 H                 -1.38764600    3.33097400    2.45954100
 H                  5.34093700    1.06267700    1.32698400
 H                  6.40305900   -0.44103600   -1.21506700
 B                  6.06566900    0.17063100    0.83545700
 N                  5.90931700    0.29214600   -0.72292000
 H                  7.17647900    0.24381500    1.29423000
 H                  6.26541100    1.16817800   -1.08309400
 H                  1.80813600   -0.93198200   -0.77962000
 H                  3.62164900    2.44893200   -0.66585400
 H                  1.86966100   -3.90745800   -1.38612200
 H                  1.58142100    3.69977300   -1.96689900
 B                  2.43559400   -1.83606900   -1.39412100
 B                  2.41809400    2.38691900   -0.49199300
 N                  1.46186400   -3.01392500   -1.62636800
 N                  1.52381100    3.54861000   -0.96776400
 H                  2.86228300   -1.27825000   -2.38421100
 H                  1.99554700    1.36605000   -1.05886000
 H                  1.16837300   -3.08485500   -2.59219500
 H                  1.75478800    4.43124200   -0.52993900
 H                 -0.50788100    1.16746900   -2.16919900
 H                 -2.89463100   -0.59694800   -2.76972700
 B                 -1.10886300    0.14343300   -1.83700500
 N                 -2.59854500    0.17112200   -2.18181500
 H                 -0.51489400   -0.83717500   -2.27088000
 H                 -2.89596800    1.01481500   -2.65404700
 H                  2.69658600   -2.60933800    3.15263200
 H                  1.33681500   -2.48553900    1.64572500
60															
E2zCa Em06/tzvp=-3371.66836828 a.u.                
 B                  1.14991400   -0.71987200    2.30694600
 N                  1.23707400    0.11726900    1.19468000
 H                  1.99554300    2.63563200    3.00892100
 H                  2.65309000    2.27600700    2.95960400
 Ca                 0.11710500   -1.88604500   -0.03490200
 Ca                 0.16650200    1.85406500   -0.27095800
 H                  4.40012500   -1.00433500    1.77637400
 H                  1.60401300    0.99287600    1.57958400
 Ca                 3.43025300   -0.07204800   -0.11256700
 H                  2.61518600   -2.27486600    0.05574400
 H                  2.66840100    2.23072400   -0.01918400
 B                 -5.93733400    0.22605300   -0.36314700
 N                 -5.55921400    0.19440800    1.15962500
 H                 -7.10342000    0.31258700   -0.65133800
 H                 -5.44251500   -0.80561300   -0.86010300
 H                 -5.85275800    1.02939700    1.64987700
 H                 -5.29696200    1.17711500   -0.85470900
 H                 -0.94523200   -0.01845200   -0.68998600
 H                 -5.97530800   -0.58873800    1.64662300
 B                 -2.37644500   -2.29252000    0.78640100
 B                 -2.16871700    2.31707800    0.89963600
 N                 -1.38387300   -3.43820900    1.04295000
 N                 -0.99659900    3.25024900    1.28797700
 H                 -3.52319100   -2.37269200    1.18581700
 H                 -1.86995000    1.19305100    1.32354000
 H                 -2.41052000   -2.10010100   -0.43917400
 H                 -2.19191700    2.23071200   -0.34818400
 H                 -1.26464900   -3.64611500    2.02627600
 H                 -1.17598100    4.22065100    1.06145200
 Ca                -3.48646000    0.04435300    0.05918000
 H                 -1.88234000   -1.26265800    1.28629900
 H                 -3.29391800    2.59148800    1.25713500
 H                 -1.65653300   -4.30378900    0.59596600
 H                 -0.80680600    3.22471500    2.28203900
 H                  4.39055900    0.98100000    1.72753700
 H                  6.33771000   -0.84745100    0.08512700
 B                  5.14698700   -0.01008200    1.69115200
 N                  5.74520800   -0.04130400    0.23741100
 H                  5.91827100    0.01664000    2.61337200
 H                  6.31502500    0.77101600    0.03804400
 H                  1.97177700   -1.20410000   -1.49659600
 H                  3.71278500    2.28465300   -1.71094200
 H                  1.65070500   -4.28972000   -1.19134900
 H                  1.37795500    3.34097000   -2.64359000
 B                  2.46540500   -2.30250800   -1.17893200
 B                  2.58631000    2.23475200   -1.26022900
 N                  1.39293300   -3.35607100   -1.48293600
 N                  1.53689600    3.29388800   -1.64493200
 H                  3.57088700   -2.35940600   -1.68509500
 H                  2.09992500    1.13483500   -1.58604300
 H                  1.16093800   -3.41198000   -2.46650800
 H                  1.79358100    4.22767300   -1.35177000
 H                 -0.47627600    0.93198100   -2.36326200
 H                 -2.94004000   -0.80073900   -2.73751100
 B                 -1.09328400   -0.04595200   -1.94163700
 N                 -2.58970700    0.00529100   -2.23747100
 H                 -0.53841900   -1.07532200   -2.30661200
 H                 -2.88196300    0.81757100   -2.76378300
 H                  1.43789800   -0.40639400    3.42175600
 H                  0.76312900   -1.86870600    2.16754100
58															
E2z*Ca Em06/tzvp=-3370.49403793 a.u.                
 B                  1.14888900    0.77104400   -2.33769100
 N                  1.26074600   -0.12581800   -1.27549500
 Ca                 0.15264800    1.86445600    0.06644800
 Ca                 0.17376500   -1.88717900    0.15297600
 H                  4.47081500    1.01018900   -1.78305400
 H                  1.63191400   -0.97861100   -1.70544500
 Ca                 3.45894200    0.01208900    0.04757100
 H                  2.64015200    2.22302500   -0.05217600
 H                  2.67457000   -2.28007900   -0.12296300
 B                 -5.91604100   -0.19215500    0.41163000
 N                 -5.57239800   -0.10288600   -1.11708800
 H                 -7.07665200   -0.27076600    0.72322300
 H                 -5.39125400    0.80885900    0.93925500
 H                 -5.89462500   -0.91033800   -1.63470500
 H                 -5.28206800   -1.17405100    0.84786500
 H                 -0.90440500   -0.01845600    0.65948900
 H                 -5.98427300    0.70801700   -1.56029200
 B                 -2.34700100    2.31611300   -0.71109800
 B                 -2.18778200   -2.28255600   -0.97345500
 N                 -1.34917900    3.46430100   -0.93467800
 N                 -1.05202800   -3.24053700   -1.40099200
 H                 -3.49783400    2.42060500   -1.09243500
 H                 -1.85316300   -1.15435500   -1.36055400
 H                 -2.36752500    2.07583100    0.50623300
 H                 -2.19851900   -2.23756800    0.27536100
 H                 -1.23928900    3.70898900   -1.91060600
 H                 -1.25021200   -4.20834600   -1.17938900
 Ca                -3.47221900   -0.03644100   -0.05913600
 H                 -1.86720200    1.30312800   -1.25719600
 H                 -3.32599000   -2.50039400   -1.33208000
 H                 -1.61118600    4.31385300   -0.45197600
 H                 -0.88288100   -3.20987300   -2.39844900
 H                  4.44369000   -0.97613800   -1.80424900
 H                  6.37299700    0.77954900   -0.06283200
 B                  5.20752500    0.00628400   -1.71986200
 N                  5.77972600   -0.01739200   -0.25511700
 H                  5.99510800    0.00472500   -2.62852700
 H                  6.34171400   -0.83957100   -0.07491900
 H                  2.01359100    1.11099600    1.47686400
 H                  3.72131300   -2.40054000    1.56365000
 H                  1.72858500    4.20908600    1.28190000
 H                  1.37905200   -3.46317200    2.46745900
 B                  2.51552900    2.21287900    1.18568600
 B                  2.59464100   -2.32494800    1.11760800
 N                  1.46349100    3.26914500    1.54530700
 N                  1.53592300   -3.38592700    1.47032800
 H                  3.63194900    2.23846000    1.66982400
 H                  2.11940600   -1.23186000    1.48044600
 H                  1.24829400    3.29323400    2.53394400
 H                  1.78276700   -4.31241700    1.14714100
 H                 -0.42690600   -1.03496400    2.29019900
 H                 -2.87376100    0.69932700    2.75556600
 B                 -1.04090700   -0.03759800    1.91309800
 N                 -2.53459900   -0.08967700    2.22174300
 H                 -0.47561400    0.97365700    2.31152300
 H                 -2.82667300   -0.91909700    2.72078600
 H                  1.41788600    0.52898700   -3.47385800
 H                  0.75745300    1.90776800   -2.12984400
60															
T2'zCa Em06/tzvp=-3371.65741141 a.u.                
 B                  2.39020300   -3.24998200    1.61437700
 N                  2.06115400   -2.18509500    2.43629100
 H                  1.07361900    0.12768300    0.41128800
 H                  2.76470100   -1.58101200    2.83787000
 Ca                 0.20421200   -1.73099600   -0.59570100
 Ca                 0.01664800    2.04588300   -0.05735800
 H                  4.44235500   -0.89594900    1.45603200
 H                  1.12254300   -1.90778200    2.67482400
 Ca                 3.27762800    0.35725000   -0.18571600
 H                  2.64241400   -1.84958200   -0.49049000
 H                  2.39999700    2.52388900    0.25700500
 B                 -5.95828700    0.03050500    0.00545200
 N                 -5.43499700   -0.21163900    1.46460200
 H                 -7.15018800    0.06146400   -0.16643000
 H                 -5.44102900   -0.86143400   -0.69602900
 H                 -5.74070100    0.50432800    2.11080700
 H                 -5.43830300    1.09988600   -0.37195600
 H                 -1.05574000    0.17999400   -0.74243600
 H                 -5.74333900   -1.09684100    1.84527300
 B                 -2.19067600   -2.35150000    0.46045000
 B                 -2.24522800    2.15704900    1.30038800
 N                 -1.17774000   -3.49805100    0.31800900
 N                 -1.16160500    3.17290800    1.71470200
 H                 -3.25486400   -2.54008200    1.01872600
 H                 -1.76471500    1.02853600    1.49870600
 H                 -2.42229600   -1.93974200   -0.68583700
 H                 -2.40132800    2.25525600    0.06474600
 H                 -0.92102500   -3.92684800    1.19838200
 H                 -1.45578300    4.13370100    1.59288100
 Ca                -3.46943900    0.00139400    0.18560800
 H                 -1.61733800   -1.41743900    1.06044100
 H                 -3.34675000    2.20334900    1.80699500
 H                 -1.51268900   -4.24830100   -0.27251800
 H                 -0.89555300    3.08075100    2.68669800
 H                  3.58956400    0.79543300    2.05592000
 H                  6.25821200    0.57796600    0.42075100
 B                  4.69597100    0.24539700    1.87767100
 N                  5.37295300    0.99436900    0.67855300
 H                  5.29270000    0.18803400    2.92295800
 H                  5.56376700    1.96830300    0.87833000
 H                  2.12793400   -0.63631600   -1.98029600
 H                  3.50181200    3.14349400   -1.28214500
 H                  1.92786200   -3.75274000   -2.06279700
 H                  1.05256500    4.01436200   -2.14575400
 B                  2.61852400   -1.74855800   -1.73413100
 B                  2.38030600    2.82380500   -0.95902300
 N                  1.61808500   -2.80385400   -2.23352800
 N                  1.21104000    3.80860700   -1.16754900
 H                  3.77358400   -1.75804300   -2.11285600
 H                  2.06893700    1.78235100   -1.56473300
 H                  1.43376800   -2.73332400   -3.22591800
 H                  1.36190600    4.69874800   -0.71028400
 H                 -0.73351300    1.42634300   -2.24703700
 H                 -3.14926800   -0.35695200   -2.75806100
 B                 -1.28238800    0.36128700   -1.96177700
 N                 -2.79646700    0.38083000   -2.16361200
 H                 -0.70544500   -0.56073800   -2.53805200
 H                 -3.15632100    1.24729800   -2.53971700
 H                  1.50852800   -3.87458200    1.09473300
 H                  3.52933400   -3.52060700    1.41400600
60															
E2'zCa Em06/tzvp=-3371.66317389 a.u.                
 B                  1.58308500    3.72902400   -1.75512100
 N                  1.27774500    2.38653200   -1.99831800
 H                  1.16200800   -0.24533400   -0.47941000
 H                  1.99461800    1.66762900   -1.97081200
 Ca                 0.32616300    1.65687300    0.51116500
 Ca                 0.06255700   -2.13190100   -0.01155300
 H                  3.78493100    0.88194100   -1.70180700
 H                  0.47867700    2.10924400   -2.55062100
 Ca                 3.34531700   -0.52333300    0.15158900
 H                  2.82087500    1.69696400    0.44573700
 H                  2.42054300   -2.62540700   -0.37840300
 B                 -5.88979600   -0.10753300    0.10255300
 N                 -5.39290200    0.25482700   -1.34135000
 H                 -7.07848400   -0.17371300    0.28713600
 H                 -5.37735800    0.73704000    0.86245700
 H                 -5.69958900   -0.41296400   -2.03680100
 H                 -5.34649800   -1.19333500    0.39016400
 H                 -0.97536600   -0.24453900    0.71217600
 H                 -5.71898700    1.16262200   -1.64661100
 B                 -2.19584200    2.39661400   -0.24127400
 B                 -2.20671700   -2.12251300   -1.36876800
 N                 -1.16715600    3.50749900    0.04203800
 N                 -1.14077900   -3.13484700   -1.83676700
 H                 -3.22434200    2.66788200   -0.82797500
 H                 -1.71368500   -0.99183900   -1.51700200
 H                 -2.47566400    1.88631900    0.84670900
 H                 -2.35575200   -2.27691300   -0.13680600
 H                 -0.98830500    4.10073800   -0.75906100
 H                 -1.45670600   -4.09442500   -1.77355000
 Ca                -3.40420800   -0.02600900   -0.11106600
 H                 -1.62775600    1.50415200   -0.91851400
 H                 -3.31218400   -2.13376100   -1.86768300
 H                 -1.46713200    4.12448200    0.78559300
 H                 -0.86776100   -2.99141700   -2.80064900
 H                  3.78062000   -1.06971100   -2.07234400
 H                  6.06780700    0.50924400   -0.61935200
 B                  4.52069300   -0.07165100   -2.02248100
 N                  5.48050300   -0.29540900   -0.79868200
 H                  5.02250700    0.13457900   -3.09643100
 H                  6.10847600   -1.07500100   -0.94799200
 H                  2.20060100    0.48788400    1.90442200
 H                  3.56689000   -3.28080200    1.10590700
 H                  2.12110100    3.60879400    2.00982200
 H                  1.12468900   -4.21177300    1.98431300
 B                  2.74609200    1.58174600    1.68472100
 B                  2.42768400   -2.96926600    0.82293000
 N                  1.77388900    2.67045300    2.16434900
 N                  1.26915400   -3.96344300    1.01396000
 H                  3.88359500    1.53302200    2.11217400
 H                  2.12418900   -1.95583400    1.47684100
 H                  1.55761400    2.60147600    3.15050000
 H                  1.40463900   -4.83230200    0.51309100
 H                 -0.59701500   -1.52160800    2.18096000
 H                 -2.99579000    0.23694900    2.81984000
 B                 -1.15667400   -0.45025300    1.93738000
 N                 -2.66179200   -0.48618900    2.19719300
 H                 -0.56082500    0.45911500    2.50934600
 H                 -3.00144000   -1.36307000    2.56742700
 H                  0.79225200    4.57187500   -2.04110700
 H                  2.61414800    3.99240600   -1.22102300
60															
T3zCa Em06/tzvp=-3371.65719856 a.u.                
 B                  0.38707300    3.92556000   -1.63787400
 N                  1.23170200    2.75057000   -1.59938900
 H                  1.20637400   -0.26417900   -0.57878100
 H                  2.18885700    2.85553000   -1.28761300
 Ca                 0.30172100    1.56608000    0.37983900
 Ca                 0.15880500   -2.19604700   -0.13370400
 H                  3.91660500    0.94878400   -1.70080500
 H                  1.20672900    2.11058000   -2.38107400
 Ca                 3.39718700   -0.44823300    0.10381600
 H                  2.96463300    1.79577900    0.48696400
 H                  2.54275700   -2.56795800   -0.49697000
 B                 -5.84016800   -0.30084200    0.27579200
 N                 -5.40462000    0.15659300   -1.16117500
 H                 -7.01901300   -0.40965200    0.49690300
 H                 -5.32188400    0.51233400    1.06522400
 H                 -5.71750800   -0.47998100   -1.88280600
 H                 -5.26028100   -1.38646000    0.48203900
 H                 -0.91100200   -0.37133200    0.67720800
 H                 -5.76970000    1.06884600   -1.40216600
 B                 -2.17981600    2.30434500   -0.09245700
 B                 -2.18258700   -2.17303500   -1.38991100
 N                 -1.33944700    3.58707000   -0.27357200
 N                 -1.12244100   -3.15376500   -1.93262700
 H                 -3.38518200    2.39333500   -0.22457500
 H                 -1.71480000   -1.02979000   -1.52310300
 H                 -1.96040600    1.84802100    1.03129600
 H                 -2.27922200   -2.36800500   -0.15920200
 H                 -1.76274600    4.18068300   -0.97564600
 H                 -1.42318500   -4.11927000   -1.88611700
 Ca                -3.36929800   -0.15045800   -0.01988000
 H                 -1.77187300    1.45462100   -0.91451200
 H                 -3.30745300   -2.18624700   -1.84517200
 H                 -1.30467000    4.15380500    0.56669200
 H                 -0.89526900   -2.97728600   -2.90303100
 H                  4.15980400   -0.99374200   -2.02049500
 H                  6.08165700    0.82147600   -0.33272800
 B                  4.78333600    0.07826700   -1.90582100
 N                  5.60448100   -0.03944300   -0.56899700
 H                  5.39227200    0.32172800   -2.91455500
 H                  6.32006600   -0.75286500   -0.62458500
 H                  2.13580900    0.55285400    1.80753900
 H                  3.70285000   -3.19265900    0.98996100
 H                  1.93106400    3.67305900    1.85137900
 H                  1.30036600   -4.27116700    1.81148200
 B                  2.68078300    1.66549900    1.68795300
 B                  2.55234000   -2.93690900    0.69620100
 N                  1.60543400    2.72891300    2.01921000
 N                  1.44581400   -3.99497000    0.84874700
 H                  3.71167300    1.64775600    2.32451000
 H                  2.18641500   -1.95432500    1.36580400
 H                  1.32765200    2.69517200    2.99257800
 H                  1.63568700   -4.84456500    0.33274900
 H                 -0.49488500   -1.70816600    2.07973500
 H                 -2.80453000    0.08734300    2.90546700
 B                 -1.03324700   -0.61297700    1.90576000
 N                 -2.52580900   -0.62064700    2.23966400
 H                 -0.38836200    0.25936200    2.47222700
 H                 -2.86805700   -1.50115500    2.59950400
 H                 -0.37432300    4.03058200   -2.54963400
 H                  0.75039900    4.89053900   -1.03834600
60															
E3zCa Em06/tzvp=-3371.68441216 a.u.                
 B                 -0.55154100    4.01923600   -0.92319800
 N                  0.28480500    2.88119000   -1.55413600
 H                  1.26837700   -0.15525400   -0.48910900
 H                  1.19659900    3.22014500   -1.84150800
 Ca                 0.39469900    1.68216000    0.51931100
 Ca                 0.36425500   -2.10686300    0.02300300
 H                  3.91728400    1.09513800   -1.93762400
 H                 -0.12117200    2.47502900   -2.38942500
 Ca                 3.51598600   -0.22987100   -0.06739600
 H                  2.79743100    1.96486700    0.31011800
 H                  2.70991200   -2.43013800   -0.48183300
 B                 -5.80846700   -0.81290800    0.20755800
 N                 -5.36575200   -0.32306300   -1.21902300
 H                 -6.97943800   -1.02913500    0.38427200
 H                 -5.39443600    0.04667000    1.00653900
 H                 -5.59842200   -0.98922300   -1.94463900
 H                 -5.14140400   -1.84168600    0.44322200
 H                 -0.85568400   -0.28562200    0.72921500
 H                 -5.81434900    0.54700200   -1.47454700
 B                 -2.37164500    2.18611900   -0.15032300
 B                 -1.94496900   -2.35656500   -1.27255400
 N                 -2.09049900    3.54506200   -0.88122300
 N                 -0.78859000   -3.24051200   -1.76743800
 H                 -3.56215800    1.95968600   -0.02754000
 H                 -1.59677800   -1.17660100   -1.44577400
 H                 -1.87380600    2.23888000    0.96625700
 H                 -2.03604800   -2.51113900   -0.03272300
 H                 -2.46290700    3.52622700   -1.82710700
 H                 -0.98690800   -4.23048300   -1.69712800
 Ca                -3.35040700   -0.47152500   -0.00891300
 H                 -1.84310800    1.28948800   -0.80237300
 H                 -3.06296600   -2.49936700   -1.72710600
 H                 -2.60028700    4.28940800   -0.41498500
 H                 -0.55016800   -3.06634100   -2.73536100
 H                  4.02516600   -0.86273000   -2.24814300
 H                  6.22060400    0.86032500   -0.81752400
 B                  4.71039000    0.17653400   -2.21837600
 N                  5.66397800    0.02954800   -0.97395500
 H                  5.22169800    0.37517600   -3.28971600
 H                  6.32010200   -0.73289300   -1.08534500
 H                  2.47034000    0.66207600    1.78508500
 H                  3.99223700   -2.97116700    0.93770200
 H                  2.00873900    3.73724900    2.04584200
 H                  1.69253800   -4.06034800    1.98638300
 B                  2.85579700    1.81916200    1.55214300
 B                  2.81994000   -2.74561700    0.72256900
 N                  1.80137700    2.75383500    2.16480700
 N                  1.75187100   -3.82078700    1.00497600
 H                  4.02497200    1.90987300    1.86922600
 H                  2.48141400   -1.74310000    1.37541100
 H                  1.67022300    2.60220900    3.15627600
 H                  1.92333000   -4.68670500    0.50990100
 H                 -0.41208200   -1.55477900    2.18884300
 H                 -2.80689400    0.25742300    2.81400200
 B                 -0.97931600   -0.48543100    1.95939800
 N                 -2.47824900   -0.53934400    2.28328900
 H                 -0.36359900    0.42134300    2.51061200
 H                 -2.75230700   -1.35760600    2.81000800
 H                 -0.49932400    5.08866700   -1.48589300
 H                 -0.22091100    4.13524500    0.25922700
60															
T3'zCa Em06/tzvp=-3371.66940173 a.u.                
 B                  0.35140700    3.72680700   -0.31797800
 N                  1.62727700    2.84749700   -0.37765100
 H                  0.97118000   -0.20338200   -0.38628800
 H                  2.40211200    3.32771800    0.06952900
 Ca                 0.54695300    1.38701000    1.17921100
 Ca                 0.06876600   -2.16779500    0.17386000
 H                  4.21075500    1.58962600   -1.49522500
 H                  1.96132500    2.65277900   -1.31749400
 Ca                 3.18508200   -0.27558500   -0.54050700
 H                  3.70226300    1.00051600    1.31282900
 H                  2.17244900   -2.41546600   -0.77160200
 B                 -5.89206000    0.10438000   -0.01359000
 N                 -5.39554100    0.36502100   -1.47806700
 H                 -7.07921500    0.11364200    0.18831600
 H                 -5.32164900    0.95615200    0.69532400
 H                 -5.75135700   -0.31499000   -2.13741000
 H                 -5.40661100   -0.99528000    0.32332200
 H                 -0.85749700   -0.35374900    1.02061900
 H                 -5.67231500    1.27402300   -1.82526700
 B                 -1.87828500    2.24107000   -0.81669000
 B                 -2.19514800   -2.14500900   -1.20578700
 N                 -0.70456100    3.12906700   -1.37972800
 N                 -1.21770500   -3.28767000   -1.53287000
 H                 -2.41705100    1.62121800   -1.72522700
 H                 -1.57863600   -1.07843700   -1.36756300
 H                 -2.68666400    2.90763900   -0.21169700
 H                 -2.45655900   -2.21063100    0.00878500
 H                 -0.19689700    2.59914400   -2.08549400
 H                 -1.62298900   -4.20517700   -1.39804800
 Ca                -3.40730200    0.01618900   -0.26510500
 H                 -1.40761500    1.40994400   -0.04781100
 H                 -3.25364800   -2.05600500   -1.80260800
 H                 -1.11154400    3.91123900   -1.88140700
 H                 -0.88988600   -3.26373700   -2.49033000
 H                  2.65030500    0.90685600   -2.51957800
 H                  5.49142600   -0.41815400   -2.50553800
 B                  3.88957400    1.03888300   -2.56828800
 N                  4.47945800   -0.41156700   -2.50533200
 H                  4.20154400    1.73666900   -3.49873100
 H                  4.19736200   -0.98104300   -3.29277500
 H                  2.17635700   -0.24483300    1.69550600
 H                  3.17768300   -4.03804100   -0.27648100
 H                  2.75169400    2.55522900    2.92437800
 H                  2.13867900   -2.55081800    2.17843600
 B                  3.00494100    0.53631100    2.22425400
 B                  2.80654700   -2.98457500    0.16932400
 N                  2.20578100    1.70525700    2.86802700
 N                  1.86322000   -3.13911400    1.39896900
 H                  3.68203600   -0.13675700    2.96409000
 H                  3.77541500   -2.26314400    0.42300800
 H                  1.93745000    1.48929900    3.82073100
 H                  1.86450800   -4.08621600    1.75156400
 H                 -0.99938600   -1.71453100    2.43844300
 H                 -3.11242000    0.49032100    2.67934800
 B                 -1.30543600   -0.55748000    2.16354000
 N                 -2.81703100   -0.29921000    2.11966200
 H                 -0.69276500    0.21653300    2.90380000
 H                 -3.36995800   -1.08178000    2.44677100
 H                  0.51330700    4.90257900   -0.53028600
 H                 -0.15713600    3.58775900    0.80785600
60															
E3'zCa Em06/tzvp=-3371.67100182 a.u.                
 B                 -0.66916200   -3.43218500   -0.63902900
 N                 -1.96297900   -2.58422900   -0.43723700
 H                 -0.82494000    0.10983900   -0.45374200
 H                 -2.64486400   -3.14158300    0.07104200
 Ca                -0.43449400   -1.45929100    1.14921900
 Ca                -0.03130700    2.09457200    0.17589300
 H                 -4.35131300   -1.51273300   -1.67046700
 H                 -2.40607900   -2.42184600   -1.34044700
 Ca                -3.09031500    0.07771100   -0.44740900
 H                 -3.70394200   -0.85768500    1.60889000
 H                 -2.14774200    2.25398300   -0.67630800
 B                  5.85924900   -0.51095200   -0.07727000
 N                  5.33930200   -0.46583400   -1.55407200
 H                  7.02445400   -0.74997000    0.10692600
 H                  5.14485800   -1.35048300    0.51092900
 H                  5.81272700    0.23149200   -2.11348400
 H                  5.55804500    0.59333400    0.42344400
 H                  1.01594200    0.25109500    0.95071800
 H                  5.45383300   -1.34823500   -2.03567200
 B                  1.80455000   -2.34214000   -0.91591500
 B                  2.23745700    2.17192800   -1.20353800
 N                  0.34648100   -2.54065200   -1.51925800
 N                  1.22226300    3.28513400   -1.51076500
 H                  2.43349900   -1.58486100   -1.64522000
 H                  1.66024800    1.08788600   -1.40552700
 H                  2.35126200   -3.40468800   -0.80640900
 H                  2.47705300    2.21101000    0.01796100
 H                 -0.07109300   -1.63290100   -1.73639000
 H                  1.59256000    4.21375200   -1.35315700
 Ca                 3.42834000   -0.00108700   -0.25758800
 H                  1.70830800   -1.83015900    0.20996800
 H                  3.30743100    2.13585500   -1.78303500
 H                  0.45437800   -3.00170100   -2.41659000
 H                  0.90039000    3.27084500   -2.47042100
 H                 -2.81544200   -0.69798500   -2.64376400
 H                 -5.56385900    0.71125800   -2.09420600
 B                 -4.06547900   -0.75736900   -2.62311900
 N                 -4.55923400    0.66085900   -2.20104000
 H                 -4.46991100   -1.22357300   -3.65675000
 H                 -4.30900800    1.38685200   -2.85990900
 H                 -1.97517100    0.15443400    1.67029100
 H                 -3.26434200    3.80208700   -0.19264100
 H                 -2.62422200   -2.60858900    2.88208900
 H                 -1.98379300    2.59212600    2.27810800
 B                 -2.78572800   -0.52186600    2.36377500
 B                 -2.76972900    2.81252600    0.28064500
 N                 -2.03679300   -1.78509900    2.87885800
 N                 -1.76494100    3.11098200    1.43454300
 H                 -3.18967900    0.23287900    3.21299500
 H                 -3.64106800    2.02125200    0.63931600
 H                 -1.72510500   -1.66675400    3.83486800
 H                 -1.77605400    4.08706100    1.69617100
 H                  1.00984800    1.61505700    2.38048500
 H                  3.25861200   -0.45684800    2.67991800
 B                  1.40252000    0.48180700    2.11834800
 N                  2.92327200    0.32958800    2.13915200
 H                  0.80840000   -0.32918900    2.83354000
 H                  3.41202700    1.13925200    2.49743700
 H                 -0.14715900   -3.59597100    0.47175600
 H                 -0.81352900   -4.50768400   -1.15576500
60															
T4zCa Em06/tzvp=-3371.63076657 a.u.                
 B                 -0.99208900   -2.08107500   -2.12726400
 N                 -2.15016600   -1.09962900   -1.59830300
 H                  0.06911900    1.02831900   -1.69401600
 H                 -3.01907100   -1.58658500   -1.81897200
 Ca                -0.55863000   -1.54661900    0.30876000
 Ca                 0.63552400    2.27564700   -0.02431100
 H                 -5.23886300   -1.01320800   -1.21615000
 H                 -2.14760700   -0.29530400   -2.22523300
 Ca                -3.68833800    0.12824600    0.10071600
 H                 -3.59047000   -2.06826800    0.84484600
 H                 -2.66693000    2.23726100   -0.55993000
 B                  5.80230100   -1.40552900    0.70066200
 N                  5.73354500   -1.04302300   -0.82276000
 H                  6.81338700   -1.90796500    1.11772000
 H                  4.82401400   -2.15091300    0.91996200
 H                  6.45150400   -0.38584800   -1.09865200
 H                  5.55908000   -0.34581000    1.31464200
 H                  0.96682800    0.15540300    0.60864500
 H                  5.83776400   -1.85096700   -1.42283200
 B                  1.64283600   -1.95797000   -1.49180900
 B                  3.20528100    2.21403200   -0.56506600
 N                  0.35482400   -1.27694600   -2.06298700
 N                  2.49482400    3.54609600   -0.88445600
 H                  2.62301600   -1.27305600   -1.79050400
 H                  2.61869800    1.33811200   -1.22028300
 H                  1.81047300   -3.08699100   -1.87984100
 H                  2.98862000    1.95432400    0.63120800
 H                  0.20383500    0.07518400   -1.77511500
 H                  2.89793700    4.33279400   -0.39133200
 Ca                 3.63710200   -0.38086200    0.01271500
 H                  1.60076000   -2.01107100   -0.23100600
 H                  4.39914700    2.09453000   -0.75762100
 H                  0.58471500   -1.07425000   -3.03041800
 H                  2.54168200    3.77958000   -1.86860700
 H                 -4.82187600    0.84550600   -1.78458600
 H                 -6.65414400    0.05397400    0.63569400
 B                 -5.73155200    0.12626600   -1.32296800
 N                 -5.97490700    0.62434100    0.14811600
 H                 -6.67200900    0.10931900   -2.07154900
 H                 -6.32715900    1.57244800    0.18075200
 H                 -2.28340000   -0.77719900    1.66319800
 H                 -3.01909300    1.97740000    1.39927500
 H                 -2.07025500   -3.86365400    1.46289300
 H                 -1.23460400    3.66226500    1.80234600
 B                 -2.85402000   -1.89238300    1.81763900
 B                 -2.15557400    2.19735000    0.55438700
 N                 -1.73744900   -2.96971200    1.80032400
 N                 -1.29022700    3.44442200    0.81418600
 H                 -3.50605000   -1.78405700    2.82730100
 H                 -1.43093800    1.17342700    0.55459100
 H                 -1.36511600   -3.14022600    2.72619500
 H                 -1.66943000    4.27042600    0.37024300
 H                  0.83947400    1.34355900    2.19034300
 H                  2.59673300   -1.11013000    2.71265400
 B                  1.10761200    0.18712300    1.86355000
 N                  2.53257200   -0.23546000    2.20889100
 H                  0.25084600   -0.56707600    2.31274600
 H                  3.03796200    0.44271800    2.76410000
 H                 -0.95054700   -3.01777700   -1.31046000
 H                 -1.22629500   -2.53414400   -3.21658800
60															
E4zCa Em06/tzvp=-3371.66218290 a.u.                
 B                 -0.82212300   -0.83047200   -2.48103200
 N                 -2.21716200   -0.67834100   -1.72787300
 H                 -0.33661200    3.53249100   -1.87716600
 H                 -2.85533400   -1.37041200   -2.11864700
 Ca                -0.34426300   -1.49519200   -0.09307300
 Ca                 0.68757200    1.86917700   -0.06708600
 H                 -5.27926800   -0.80260000   -1.11808100
 H                 -2.59776700    0.20525200   -2.07041800
 Ca                -3.60945100   -0.05535500    0.32516000
 H                 -3.67781600   -2.33065100    0.66842300
 H                 -2.54322900    2.13422200   -0.12067600
 B                  4.69818100   -2.54150200    0.25432700
 N                  4.97430200   -1.68037900   -1.02654100
 H                  5.14667600   -3.65772600    0.29058300
 H                  3.45546200   -2.57777100    0.39256700
 H                  5.96330000   -1.57625800   -1.21110500
 H                  5.11686700   -1.86767600    1.21519200
 H                  1.28420700   -0.13832500    0.74610000
 H                  4.56704200   -2.07446600   -1.86590200
 B                  1.66756300   -0.27671000   -1.89677600
 B                  3.38812400    2.63811300    0.24590400
 N                  0.18289200    0.18065500   -1.80898500
 N                  2.45789600    3.27202200   -0.83866300
 H                  2.39154100    0.61751000   -1.40711000
 H                  4.28369700    1.95658300   -0.25694200
 H                  2.08254200   -0.52447100   -3.00277800
 H                  2.70491300    1.85358200    0.95930100
 H                 -0.99338300    3.21690800   -1.68671300
 H                  2.44763900    4.28042700   -0.76527800
 Ca                 3.65578100   -0.26458400    0.30210200
 H                  1.82058900   -1.29316100   -1.18309000
 H                  3.84642500    3.44895800    1.00911200
 H                  0.08351000    0.99187700   -2.41765500
 H                  2.77213300    3.06267000   -1.77844100
 H                 -4.88483400    1.14355300   -1.20329000
 H                 -6.52603400   -0.27576500    1.06092900
 B                 -5.76286800    0.31905600   -0.87627400
 N                 -5.87934200    0.40832000    0.68891700
 H                 -6.76146100    0.49589300   -1.52271300
 H                 -6.21574600    1.31116300    0.99834100
 H                 -2.07633300   -1.37251500    1.41481800
 H                 -2.79735100    1.62213400    1.79908100
 H                 -2.10749100   -3.83835400   -0.35712400
 H                 -0.71949300    3.01541200    2.25949600
 B                 -2.61748800   -2.51112400    1.27003100
 B                 -1.96589500    1.89521700    0.93658400
 N                 -1.65354800   -3.40349100    0.43605300
 N                 -0.96579900    3.00668400    1.27643700
 H                 -2.82109300   -2.90297400    2.38906400
 H                 -1.33941200    0.82666700    0.74367400
 H                 -1.27633900   -4.16259300    0.98778700
 H                 -1.32394400    3.92889400    1.06555700
 H                  0.65904300    0.71310900    2.40700900
 H                  2.84706700   -1.39190500    2.87306400
 B                  1.21777900   -0.28982400    1.99837100
 N                  2.64422500   -0.46677900    2.51748400
 H                  0.50064400   -1.27801600    2.14830400
 H                  2.88210300    0.19000300    3.24708500
 H                 -0.43209500   -1.98779300   -2.25281200
 H                 -0.90375700   -0.68942600   -3.67508200
58															
E4z*Ca Em06/tzvp=-3370.48578668 a.u.                
 B                  0.81110200   -0.82495500    2.48048000
 N                  2.20364600   -0.68931800    1.72677000
 H                  2.82813500   -1.40585600    2.09442100
 Ca                 0.29043400   -1.48055000    0.09466800
 Ca                -0.71300700    1.91434600    0.10278400
 H                  5.23747500   -0.83353300    1.08296000
 H                  2.60609900    0.17573100    2.09067200
 Ca                 3.57025200    0.01244400   -0.31008200
 H                  3.63612700   -2.24599000   -0.77278600
 H                  2.46043000    2.14098300    0.38187400
 B                 -4.35697300   -2.66175300   -0.36239100
 N                 -4.75930000   -1.89604500    0.94469300
 H                 -4.64185000   -3.82840200   -0.44207100
 H                 -3.11896600   -2.52084400   -0.49072600
 H                 -5.75421900   -1.94406500    1.12053300
 H                 -4.85994600   -2.01884100   -1.30222100
 H                 -1.31373400   -0.08657600   -0.71738900
 H                 -4.30463300   -2.25610000    1.77519000
 B                 -1.67073600   -0.24709800    1.92154800
 B                 -3.43386500    2.65509200   -0.14081300
 N                 -0.18500800    0.20448600    1.81876000
 N                 -2.49142800    3.26237000    0.94751800
 H                 -2.40155300    0.63903600    1.43207100
 H                 -4.30945600    1.93796200    0.35053900
 H                 -2.07750700   -0.49048700    3.03190600
 H                 -2.75210200    1.91024200   -0.89533100
 H                 -2.49179800    4.27272500    0.91040200
 Ca                -3.63900400   -0.25292500   -0.30244200
 H                 -1.82593500   -1.26567100    1.21634100
 H                 -3.92199400    3.48545900   -0.86388900
 H                 -0.06738300    1.00972200    2.43273300
 H                 -2.78263300    3.01636300    1.88569100
 H                  4.93716300    1.12785400    1.19340700
 H                  6.45034600   -0.35047900   -1.12164100
 B                  5.76758300    0.26622600    0.83882200
 N                  5.85108200    0.36394700   -0.72797000
 H                  6.78853000    0.38996600    1.46247400
 H                  6.22740100    1.25065900   -1.03799400
 H                  2.00663400   -1.26045000   -1.40904400
 H                  2.88496000    1.90358800   -1.56225000
 H                  2.10262000   -3.79304500    0.24908000
 H                  0.80989700    3.32689200   -1.99447900
 B                  2.55554400   -2.40291600   -1.34192000
 B                  1.97982300    2.04981400   -0.74285600
 N                  1.62447500   -3.34192800   -0.52050500
 N                  0.99843200    3.20116500   -1.00653500
 H                  2.71467200   -2.73816600   -2.48627900
 H                  1.34933700    0.96823300   -0.75727700
 H                  1.25189500   -4.09024500   -1.08979900
 H                  1.34832900    4.08955400   -0.67295900
 H                 -0.68782500    0.92361100   -2.28568200
 H                 -2.81665500   -1.19199900   -2.95512600
 B                 -1.22398400   -0.13013200   -1.97690100
 N                 -2.63812800   -0.29085500   -2.53163500
 H                 -0.47506500   -1.07689700   -2.19775000
 H                 -2.87632200    0.41392600   -3.21487500
 H                  0.40316200   -1.97590400    2.24759500
 H                  0.89398100   -0.69340600    3.67560100
60															
T1yCa Em06/tzvp=-3371.65094189 a.u.                
 Ca                -3.66665400    0.23204300   -0.18342100
 N                 -2.76789200   -0.60604600   -2.32295000
 H                 -2.98148100    0.01929600   -3.08734500
 H                 -3.15862800   -1.50547400   -2.56825200
 B                 -1.29740300   -0.64003800   -1.92406200
 H                 -1.20909900   -0.30662100   -0.71297500
 H                 -0.60886100    0.17712000   -2.53163900
 H                 -0.77611200   -1.75294600   -1.99326000
 N                 -5.69250000    0.97152700    0.78164600
 H                 -5.90134600    1.94693200    0.95070500
 H                 -6.17234200    0.44799500    1.50264700
 B                 -6.10998400    0.51698900   -0.66367200
 H                 -5.40072700    1.17434900   -1.44834600
 H                 -7.27338000    0.61271500   -0.96298500
 H                 -5.73178700   -0.66649300   -0.77652700
 Ca                -0.17887100    1.72182600   -0.73696300
 N                  1.36903800    2.69838600   -2.29313300
 H                  1.65700800    3.66486800   -2.20251300
 H                  1.29109700    2.51635800   -3.28588100
 B                  2.33207100    1.72075900   -1.58931300
 H                  1.87454800    0.57921400   -1.76349800
 H                  3.50922700    1.70986200   -1.89154700
 H                  2.26230500    1.93821000   -0.36551700
 N                  0.74580900    3.83011000    2.57545700
 H                  0.48403400    2.87207000    2.75717000
 H                  0.97649700    4.35607300    3.40179700
 B                  0.68646900    4.40526900    1.32528100
 H                 -2.25886900    1.95467600   -0.29560600
 H                  0.96485100    5.54527400    1.14846000
 H                  0.34345100    3.74048100    0.38694000
 Ca                 3.35863100   -0.30664400   -0.11823400
 N                  2.27771700    0.43236200    1.97817600
 H                  2.56755700    1.38519300    2.15955200
 H                  2.56234300   -0.11723000    2.77712500
 B                  0.81480400    0.26429200    1.57971500
 H                  0.76425200   -0.06516800    0.36809800
 H                  0.13015500    1.28432600    1.65560400
 H                  0.25068200   -0.63278500    2.19568800
 N                  5.53408200   -0.64430700   -0.94453200
 H                  5.96984300   -0.01005000   -1.60143700
 H                  5.90351200   -1.56513500   -1.14271300
 B                  5.76149100   -0.21310300    0.54726100
 H                  5.18991100    0.88760300    0.67569800
 H                  6.89603100   -0.14584800    0.94581500
 H                  5.10540000   -1.01660100    1.24001100
 Ca                -0.33213700   -2.08875000    0.37375000
 N                 -1.87291400   -2.89328700    2.02802400
 H                 -2.24717300   -3.83327500    1.99878500
 H                 -1.72581400   -2.67751000    3.00612300
 B                 -2.79075700   -1.86380700    1.33208100
 H                 -2.24437300   -0.75600800    1.45863800
 H                 -3.95067900   -1.75989000    1.67597100
 H                 -2.78031400   -2.11968500    0.11227600
 N                  1.09971500   -3.85382100   -0.39893200
 H                  1.01145300   -4.20966000   -1.34254800
 H                  1.31966700   -4.65049300    0.18536000
 B                  2.15002700   -2.72765300   -0.29369500
 H                  3.31891900   -2.97032400   -0.51932200
 H                  2.08138600   -2.25299100    0.85628500
 H                  1.78252400   -1.82591600   -1.06375200
60															
E1yCa Em06/tzvp=-3371.65224461 a.u.                
 Ca                -3.71221900    0.40982800   -0.09770200
 N                 -2.87630000   -0.34413800   -2.29340600
 H                 -3.06722800    0.33378900   -3.01789900
 H                 -3.30688100   -1.21025100   -2.58684300
 B                 -1.40685900   -0.46362800   -1.90762900
 H                 -1.29855400   -0.20148800   -0.68046500
 H                 -0.68539500    0.35458300   -2.47375100
 H                 -0.93581900   -1.59289500   -2.04164100
 N                 -5.68412200    1.18912500    0.94376400
 H                 -5.83882600    2.16158200    1.17616500
 H                 -6.18058000    0.64696100    1.63926700
 B                 -6.14435500    0.84833800   -0.51970700
 H                 -5.41343000    1.51734100   -1.27384900
 H                 -7.30544900    1.02141900   -0.79246600
 H                 -5.82963900   -0.34326900   -0.71272000
 Ca                -0.17119200    1.77186700   -0.59416600
 N                  1.38225300    2.76706100   -2.13663100
 H                  1.70808400    3.71782200   -2.01189600
 H                  1.27638200    2.62970100   -3.13390700
 B                  2.32313500    1.72757800   -1.49678800
 H                  1.82570100    0.61137800   -1.71769200
 H                  3.49579200    1.69614800   -1.81262300
 H                  2.27627500    1.88449000   -0.26064500
 N                  1.81822600    3.62521500    2.47259200
 H                  1.18778900    3.08509300    3.04415200
 H                  2.65970900    3.90532300    2.94860200
 B                  1.52688000    3.99586300    1.17557800
 H                 -2.23635200    2.07831300   -0.13245000
 H                  2.27506100    4.65415400    0.53051100
 H                  0.46113600    3.66895400    0.72246500
 Ca                 3.27876000   -0.43739900   -0.15683100
 N                  2.25755100    0.20279900    1.99082000
 H                  2.58848700    1.12851600    2.23469900
 H                  2.52431600   -0.41519200    2.74462700
 B                  0.78041500    0.14252600    1.61158500
 H                  0.69800900   -0.11175000    0.38167100
 H                  0.16323100    1.19530000    1.76691100
 H                  0.17609900   -0.76152800    2.17914300
 N                  5.43448500   -0.79044200   -1.02996500
 H                  5.87956600   -0.13329100   -1.65747700
 H                  5.77429600   -1.70888700   -1.28431800
 B                  5.69399400   -0.45008200    0.47985300
 H                  5.15946400    0.65905500    0.67781200
 H                  6.83531400   -0.44009100    0.86507700
 H                  5.02234400   -1.27074400    1.13648000
 Ca                -0.48344600   -2.08034900    0.29257700
 N                 -2.04714200   -2.92223500    1.90618700
 H                 -2.46156300   -3.84184900    1.82223900
 H                 -1.88547200   -2.77362500    2.89446000
 B                 -2.92475900   -1.81356500    1.28328000
 H                 -2.32790900   -0.74050900    1.46933400
 H                 -4.07534700   -1.67960100    1.64715500
 H                 -2.93664500   -1.99584600    0.05052000
 N                  0.86193400   -3.85607400   -0.60770300
 H                  0.74442900   -4.15157100   -1.56877300
 H                  1.05365000   -4.69469400   -0.07435900
 B                  1.96308800   -2.78570800   -0.45415100
 H                  3.11755000   -3.06617500   -0.71124200
 H                  1.93087500   -2.37609300    0.72181000
 H                  1.62757500   -1.82531000   -1.16533000
60															
T1'yCa Em06/tzvp=-3371.65079631 a.u.                
 Ca                -3.62116000    0.13373100   -0.18368500
 N                 -2.70402000   -0.58321000   -2.36216200
 H                 -2.92043900    0.06764700   -3.10405000
 H                 -3.07549300   -1.47915100   -2.64707300
 B                 -1.23783700   -0.60830300   -1.94594300
 H                 -1.17235900   -0.32182900   -0.72182800
 H                 -0.55618800    0.24411800   -2.51242100
 H                 -0.69456600   -1.70713700   -2.05333500
 N                 -5.64447200    0.81749900    0.82753600
 H                 -5.85255200    1.78090700    1.05584200
 H                 -6.12566500    0.25107500    1.51444300
 B                 -6.06344900    0.45451900   -0.64333800
 H                 -5.35334400    1.15796300   -1.38603600
 H                 -7.22681300    0.57133400   -0.93499100
 H                 -5.68830200   -0.72048100   -0.82969800
 Ca                -0.17017100    1.71976400   -0.67009300
 N                  1.37305200    2.79222400   -2.17562200
 H                  1.60326600    3.77116800   -2.05663200
 H                  1.35100500    2.62158100   -3.17293800
 B                  2.34850500    1.85509200   -1.43809400
 H                  1.95841800    0.69647700   -1.66192700
 H                  3.53968200    1.91217700   -1.66996000
 H                  2.19962900    2.03979100   -0.21316400
 N                 -0.06395700    4.04227100    2.35154100
 H                 -0.86773500    3.44096700    2.44673000
 H                  0.29162600    4.37865900    3.23084500
 B                  0.48758700    4.37723100    1.13522200
 H                 -2.24934200    1.89665100   -0.15728700
 H                  1.43617800    5.08550200    1.04755900
 H                 -0.02626900    3.94339000    0.13841400
 Ca                 3.39165700   -0.22810000   -0.02445400
 N                  2.23384200    0.39404400    2.05946800
 H                  2.46316500    1.34418500    2.32172300
 H                  2.50126400   -0.19257200    2.83806500
 B                  0.79219100    0.20455900    1.59476900
 H                  0.80237100   -0.09355200    0.37143000
 H                  0.09406800    1.21072200    1.67567700
 H                  0.22320700   -0.72475400    2.15916100
 N                  5.58555600   -0.47507800   -0.83605600
 H                  6.01711900    0.20138700   -1.45236700
 H                  5.97718600   -1.37663000   -1.07594200
 B                  5.78267400   -0.11723200    0.67944600
 H                  5.18633000    0.96325700    0.85585700
 H                  6.90995200   -0.04779300    1.09790800
 H                  5.13460800   -0.96896000    1.32039700
 Ca                -0.25297700   -2.13139900    0.29948200
 N                 -1.79934100   -3.07215200    1.87547300
 H                 -2.14076100   -4.02076100    1.78546300
 H                 -1.67725200   -2.90820400    2.86696700
 B                 -2.73918700   -2.03486700    1.22149900
 H                 -2.23393300   -0.91960700    1.42601100
 H                 -3.90850900   -1.99077900    1.54570500
 H                 -2.69652400   -2.21676300   -0.01079100
 N                  1.23870000   -3.82276800   -0.52227100
 H                  1.17905600   -4.13990500   -1.48177300
 H                  1.46520700   -4.63873300    0.03222600
 B                  2.26177700   -2.67950200   -0.34696500
 H                  3.44034100   -2.89030100   -0.55102500
 H                  2.15471100   -2.25263900    0.81935900
 H                  1.89386100   -1.75562500   -1.08986700
60															
E1'yCa Em06/tzvp=-3371.65703823 a.u.                
 Ca                -3.59760000   -0.03552200   -0.08721100
 N                 -2.61323200   -0.28289400   -2.33424500
 H                 -2.85693300    0.48904000   -2.93906800
 H                 -2.92834400   -1.12349200   -2.79887400
 B                 -1.15213200   -0.31048100   -1.89953300
 H                 -1.11341800   -0.25350900   -0.64175400
 H                 -0.51129000    0.66559000   -2.28480600
 H                 -0.55250400   -1.34246900   -2.19658400
 N                 -5.66010900    0.38043800    0.98832500
 H                 -5.91630600    1.27880000    1.37674100
 H                 -6.12272100   -0.31759600    1.55669400
 B                 -6.04382600    0.26257700   -0.53127700
 H                 -5.35587300    1.11385900   -1.12541300
 H                 -7.20715200    0.37923700   -0.82228800
 H                 -5.61346900   -0.84518300   -0.91172000
 Ca                -0.18837500    1.77629600   -0.18055000
 N                  1.31865800    3.18752900   -1.44079100
 H                  1.56970300    4.13141600   -1.17308600
 H                  1.24683600    3.19149600   -2.45089700
 B                  2.31948200    2.13719300   -0.92027200
 H                  1.92869900    1.03648900   -1.34360900
 H                  3.50107800    2.24668900   -1.18315500
 H                  2.21061800    2.09050000    0.31986400
 N                 -0.70976500    3.78790700    1.46036700
 H                 -1.58733500    3.27001000    1.47965700
 H                 -0.17538300    3.70568300    2.31208900
 B                 -0.48743700    4.80750200    0.52723900
 H                 -2.31443300    1.75105200    0.27989200
 H                  0.46261900    5.51333800    0.64364200
 H                 -1.24242100    4.90532300   -0.38827400
 Ca                 3.46646500   -0.12580800    0.04686200
 N                  2.32510800   -0.00150400    2.22433800
 H                  2.57185700    0.85786400    2.69655300
 H                  2.61021200   -0.75469500    2.83564900
 B                  0.86840700   -0.08188900    1.77177700
 H                  0.84506400   -0.14654600    0.51504400
 H                  0.19265400    0.90520100    2.05902800
 H                  0.29370600   -1.09310300    2.16426400
 N                  5.65869400   -0.14131700   -0.80444900
 H                  6.05918500    0.64987200   -1.29166000
 H                  6.08135800   -0.96999200   -1.20241600
 B                  5.85870600   -0.05264000    0.74993100
 H                  5.22141400    0.95358200    1.11997600
 H                  6.98683000   -0.01173900    1.16936900
 H                  5.25238500   -1.03111100    1.22967700
 Ca                -0.12345400   -2.17317900    0.05554400
 N                 -1.63394400   -3.44589000    1.42034800
 H                 -1.93091200   -4.37789800    1.16032600
 H                 -1.52667400   -3.45274100    2.42698100
 B                 -2.61182800   -2.35126000    0.94242000
 H                 -2.15617100   -1.26730000    1.34254800
 H                 -3.78489600   -2.40977600    1.25144600
 H                 -2.55222500   -2.31480600   -0.30259400
 N                  1.41075200   -3.63422700   -1.07407100
 H                  1.35096500   -3.76812100   -2.07568200
 H                  1.66949900   -4.53107600   -0.68264500
 B                  2.39469100   -2.50877600   -0.69055800
 H                  3.57859200   -2.63364000   -0.93359800
 H                  2.28352700   -2.31130900    0.53475900
 H                  1.98748100   -1.47610100   -1.24636100
60															
T2yCa Em06/tzvp=-3371.63406564 a.u.                
 Ca                 3.59481800   -0.38153700    0.01640000
 N                  2.60765000    0.02619100    2.22333800
 H                  2.91205000    0.92408100    2.57822000
 H                  2.83797300   -0.65186700    2.93661400
 B                  1.14068400   -0.00518000    1.79120800
 H                  1.10188100   -0.10068400    0.53713400
 H                  0.51559700    1.01599200    2.06895200
 H                  0.52743600   -0.97907100    2.22015900
 N                  5.58058400   -0.08083700   -1.21120600
 H                  5.75862200    0.73046600   -1.78890000
 H                  6.07331900   -0.85154800   -1.64398800
 B                  6.01101300    0.14694000    0.28115400
 H                  5.28474300    1.06572500    0.70911100
 H                  7.16975900    0.38258700    0.50294900
 H                  5.65386400   -0.87854700    0.90241200
 Ca                 0.14979600    1.94862700   -0.06372500
 N                 -1.38702500    3.39756700    1.09162500
 H                 -1.57682300    4.31954900    0.71970400
 H                 -1.33580600    3.49719800    2.09713300
 B                 -2.39154600    2.32891100    0.63917100
 H                 -2.06350400    1.27322900    1.20102900
 H                 -3.58600900    2.49801400    0.80539200
 H                 -2.22016700    2.13940100   -0.58264500
 N                  1.64129500    3.52606900   -1.07904700
 H                  2.17327000    2.26040200   -1.07280700
 H                  1.65423800    4.04988700   -1.94298100
 B                  1.89821700    4.17497100    0.11399800
 H                  2.39451200    1.34887400   -0.87784600
 H                  2.06906500    5.34534800    0.26814400
 H                  1.90686200    3.45868300    1.10572000
 Ca                -3.57140700    0.04462800   -0.13694600
 N                 -2.35741200   -0.08632400   -2.27657600
 H                 -2.57203700    0.72004800   -2.84804600
 H                 -2.63825200   -0.89616000   -2.81295800
 B                 -0.91307800   -0.13613300   -1.78150900
 H                 -0.91611000   -0.06670900   -0.52556100
 H                 -0.21762400    0.80609800   -2.15895500
 H                 -0.34388000   -1.19120700   -2.05557200
 N                 -5.79240100    0.13588300    0.63633000
 H                 -6.20169700    0.98105500    1.01298200
 H                 -6.23607400   -0.63783600    1.11404700
 B                 -5.93873000    0.04170600   -0.92348500
 H                 -5.28277700    0.99592200   -1.38684800
 H                 -7.05161700    0.03534300   -1.38365600
 H                 -5.32232700   -0.98787700   -1.26382000
 Ca                -0.05676100   -2.07038500    0.14299200
 N                  1.32189700   -3.69631600   -0.98655300
 H                  1.49960400   -4.60222900   -0.57200400
 H                  1.22036900   -3.85083200   -1.98167300
 B                  2.40160700   -2.65372000   -0.65924100
 H                  2.06980400   -1.60634200   -1.23896100
 H                  3.57203500   -2.87097400   -0.91469500
 H                  2.33456400   -2.40943700    0.56415800
 N                 -1.60968000   -3.34972800    1.44851400
 H                 -1.56826000   -3.35639100    2.45976200
 H                 -1.87789500   -4.28454300    1.16822000
 B                 -2.56190600   -2.26298200    0.90675900
 H                 -3.75140800   -2.32737800    1.14145500
 H                 -2.42767100   -2.22658800   -0.33315000
 H                 -2.13419200   -1.17844500    1.33209000
60															
E2yCa Em06/tzvp=-3371.67246568 a.u.                
 Ca                -3.41430400   -0.09363800   -0.01419100
 N                 -2.48380700    0.11043200   -2.28264000
 H                 -2.75252200    0.97425200   -2.73444000
 H                 -2.77845700   -0.63997300   -2.89221600
 B                 -1.02154800    0.04671900   -1.85880600
 H                 -0.98584800   -0.06468300   -0.60257700
 H                 -0.38308000    1.06395200   -2.11617900
 H                 -0.41289400   -0.93107100   -2.28591700
 N                 -5.46810100    0.18542000    1.12931300
 H                 -5.75924300    1.04565600    1.57693100
 H                 -5.91094900   -0.56448000    1.64588200
 B                 -5.87031100    0.16720500   -0.39239600
 H                 -5.22323900    1.08535100   -0.92713000
 H                 -7.04119000    0.26158300   -0.65583400
 H                 -5.40690500   -0.89261200   -0.86054600
 Ca                -0.14587500    1.92894100    0.08528600
 N                  1.34965400    3.59789000   -0.79130800
 H                  1.54019400    4.47190200   -0.31786500
 H                  1.29532900    3.81941700   -1.77767200
 B                  2.38975600    2.50534800   -0.47815800
 H                  2.06782900    1.50018400   -1.13350100
 H                  3.57164800    2.71868100   -0.66767400
 H                  2.25339000    2.19507800    0.71986100
 N                 -2.37404500    2.05727100    0.76491300
 H                 -2.54682800   -0.00863300    3.04284800
 H                 -2.93124600    2.06857400    1.61489400
 B                 -2.67293000    3.09761300   -0.10297200
 H                 -3.29707600   -0.01401400    2.99733000
 H                 -3.54651200    3.90444300    0.01335400
 H                 -1.93309400    3.22123200   -1.07411200
 Ca                 3.59491600    0.17510000    0.15489300
 N                  2.40247200   -0.07801600    2.29476400
 H                  2.59331100    0.71145400    2.89709400
 H                  2.70562900   -0.90062000    2.79829300
 B                  0.96513700   -0.15114400    1.78589600
 H                  0.97716000   -0.04258100    0.53120000
 H                  0.23826700    0.75920400    2.18243600
 H                  0.42436700   -1.22952200    2.01958700
 N                  5.80452700    0.36195800   -0.63239400
 H                  6.18801300    1.23269500   -0.97657700
 H                  6.26365700   -0.37918100   -1.14586300
 B                  5.96822500    0.20701100    0.92095400
 H                  5.29169600    1.12287100    1.42933700
 H                  7.08531600    0.21117200    1.37087400
 H                  5.38271100   -0.85195300    1.22336200
 Ca                 0.12817100   -2.03865800   -0.21557600
 N                 -1.31490400   -3.61729300    0.88512900
 H                 -1.56459400   -4.50229000    0.46264900
 H                 -1.20507300   -3.79571100    1.87567900
 B                 -2.34033500   -2.50251600    0.59887400
 H                 -1.88770400   -1.47268900    1.12482200
 H                 -3.49476500   -2.62481700    0.96035000
 H                 -2.34043500   -2.29322800   -0.62775400
 N                  1.73925100   -3.21963900   -1.54461800
 H                  1.69426000   -3.19690700   -2.55560300
 H                  2.04422300   -4.15197400   -1.29507100
 B                  2.65659500   -2.11760000   -0.97326400
 H                  3.84782600   -2.14258400   -1.20766400
 H                  2.52036100   -2.11887000    0.26647400
 H                  2.20005800   -1.03354200   -1.37003900
58															
E2y*Ca Em06/tzvp=-3370.49801277 a.u.                
 Ca                -3.45188900    0.10685600    0.02708000
 N                 -2.49713700   -0.12214900    2.27980600
 H                 -2.75914900   -0.99402100    2.72016700
 H                 -2.77213500    0.61567500    2.91327300
 B                 -1.04221000   -0.05688300    1.82760200
 H                 -1.02789300    0.06475600    0.57162600
 H                 -0.40164100   -1.07710600    2.06552100
 H                 -0.42746200    0.91799600    2.25094300
 N                 -5.46278300   -0.19081000   -1.17565000
 H                 -5.72952000   -1.05225700   -1.63547000
 H                 -5.89034900    0.55717400   -1.70706500
 B                 -5.91159800   -0.17973100    0.33202800
 H                 -5.26842600   -1.09020800    0.88695100
 H                 -7.08802700   -0.29042800    0.56178100
 H                 -5.47550800    0.88534700    0.81619400
 Ca                -0.17761000   -1.91864200   -0.15051500
 N                  1.29555800   -3.60081500    0.73693700
 H                  1.49074000   -4.47147600    0.25915100
 H                  1.22156000   -3.83159700    1.71994000
 B                  2.34984000   -2.51258500    0.45515900
 H                  2.02199600   -1.51146700    1.11359400
 H                  3.52553700   -2.73731500    0.66777100
 H                  2.24099500   -2.19040700   -0.74213900
 N                 -2.39993300   -1.99419700   -0.85681900
 H                 -2.95479600   -1.96182600   -1.70778900
 B                 -2.71901200   -3.06280000   -0.03217700
 H                 -3.60359000   -3.85197000   -0.18227800
 H                 -1.98688600   -3.23229200    0.93885700
 Ca                 3.57049900   -0.17673800   -0.13204800
 N                  2.42409200    0.09125500   -2.29357700
 H                  2.62697800   -0.69252800   -2.89932800
 H                  2.73670600    0.91892600   -2.78281700
 B                  0.97722500    0.15840700   -1.81287200
 H                  0.96489200    0.04415900   -0.55727300
 H                  0.26214000   -0.75166700   -2.22751300
 H                  0.43807500    1.23618300   -2.05093700
 N                  5.75891200   -0.37091700    0.70977900
 H                  6.13135500   -1.24381800    1.06056800
 H                  6.20715300    0.36730300    1.23691200
 B                  5.96234700   -0.21144100   -0.83862700
 H                  5.29676600   -1.12383700   -1.36711200
 H                  7.09056700   -0.21727800   -1.25982800
 H                  5.38774500    0.85005400   -1.15245600
 Ca                 0.09892800    2.03101500    0.16880900
 N                 -1.33323200    3.56068400   -1.00659000
 H                 -1.58166200    4.46298400   -0.62110900
 H                 -1.21067200    3.70086800   -2.00172300
 B                 -2.37518000    2.46850100   -0.69343200
 H                 -1.97985700    1.42864000   -1.24662700
 H                 -3.54155300    2.63724500   -0.98709800
 H                 -2.32897000    2.24894600    0.53515300
 N                  1.67922800    3.22659600    1.51847700
 H                  1.61568400    3.20826400    2.52861100
 H                  1.98607600    4.15885600    1.27078800
 B                  2.61375800    2.12617000    0.96995900
 H                  3.79998300    2.16043200    1.22592600
 H                  2.49903400    2.12037400   -0.27154700
 H                  2.15674400    1.04181300    1.36511500
60															
T2'yCa Em06/tzvp=-3371.65079631 a.u.                
 Ca                -3.62115300    0.13372000   -0.18369700
 N                 -2.70400400   -0.58320700   -2.36217500
 H                 -2.92042000    0.06765000   -3.10406200
 H                 -3.07547400   -1.47914900   -2.64709000
 B                 -1.23782200   -0.60829900   -1.94595000
 H                 -1.17235000   -0.32182800   -0.72183400
 H                 -0.55617300    0.24412500   -2.51242200
 H                 -0.69454900   -1.70713200   -2.05334200
 N                 -5.64446600    0.81745900    0.82754300
 H                 -5.85255500    1.78086200    1.05586200
 H                 -6.12564900    0.25102100    1.51444600
 B                 -6.06344600    0.45449100   -0.64333300
 H                 -5.35335200    1.15795000   -1.38602600
 H                 -7.22681200    0.57129900   -0.93498100
 H                 -5.68828900   -0.72050300   -0.82971000
 Ca                -0.17016600    1.71976700   -0.67008700
 N                  1.37305300    2.79223400   -2.17561300
 H                  1.60326600    3.77117900   -2.05662000
 H                  1.35100500    2.62159500   -3.17293000
 B                  2.34850900    1.85510000   -1.43809100
 H                  1.95842200    0.69648500   -1.66192400
 H                  3.53968500    1.91218600   -1.66996000
 H                  2.19963600    2.03979800   -0.21315900
 N                 -0.06405800    4.04224200    2.35153200
 H                 -0.86779400    3.44087600    2.44669300
 H                  0.29147700    4.37864700    3.23084800
 B                  0.48748800    4.37726400    1.13523200
 H                 -2.24933900    1.89664400   -0.15728100
 H                  1.43602400    5.08561200    1.04760300
 H                 -0.02630600    3.94339600    0.13840400
 Ca                 3.39166400   -0.22809000   -0.02444800
 N                  2.23384400    0.39404700    2.05947200
 H                  2.46316400    1.34418900    2.32172800
 H                  2.50126500   -0.19256900    2.83807000
 B                  0.79219400    0.20455900    1.59477100
 H                  0.80237800   -0.09354900    0.37143100
 H                  0.09406700    1.21071800    1.67567900
 H                  0.22321200   -0.72475800    2.15915900
 N                  5.58556700   -0.47505400   -0.83604000
 H                  6.01712800    0.20141400   -1.45234900
 H                  5.97720500   -1.37660400   -1.07592400
 B                  5.78267700   -0.11720600    0.67946300
 H                  5.18632500    0.96327900    0.85587000
 H                  6.90995200   -0.04776000    1.09792900
 H                  5.13461300   -0.96893800    1.32041100
 Ca                -0.25296500   -2.13139800    0.29947700
 N                 -1.79933200   -3.07216600    1.87545500
 H                 -2.14074900   -4.02077500    1.78543700
 H                 -1.67724800   -2.90822500    2.86695200
 B                 -2.73917800   -2.03488000    1.22148500
 H                 -2.23392700   -0.91961900    1.42600300
 H                 -3.90850100   -1.99079500    1.54568900
 H                 -2.69651200   -2.21677000   -0.01080600
 N                  1.23872000   -3.82276300   -0.52226600
 H                  1.17907900   -4.13990900   -1.48176500
 H                  1.46523100   -4.63872400    0.03223800
 B                  2.26179200   -2.67949300   -0.34696800
 H                  3.44035800   -2.89028800   -0.55102700
 H                  2.15472600   -2.25262400    0.81935400
 H                  1.89387200   -1.75562000   -1.08987300
60															
E2'yCa Em06/tzvp=-3371.65703823 a.u.                
 Ca                -3.59760800   -0.03554500   -0.08716900
 N                 -2.61327200   -0.28290600   -2.33421300
 H                 -2.85700000    0.48904200   -2.93900700
 H                 -2.92838700   -1.12349400   -2.79885800
 B                 -1.15216100   -0.31048600   -1.89953700
 H                 -1.11342100   -0.25352000   -0.64175900
 H                 -0.51133200    0.66558900   -2.28482000
 H                 -0.55253400   -1.34246900   -2.19660600
 N                 -5.66012800    0.38046300    0.98832600
 H                 -5.91629500    1.27883000    1.37674900
 H                 -6.12278500   -0.31755900    1.55667300
 B                 -6.04381500    0.26264100   -0.53128700
 H                 -5.35582100    1.11390800   -1.12539400
 H                 -7.20713100    0.37934900   -0.82232100
 H                 -5.61349200   -0.84513000   -0.91173700
 Ca                -0.18839000    1.77629000   -0.18055900
 N                  1.31863400    3.18752000   -1.44082700
 H                  1.56967800    4.13141100   -1.17313600
 H                  1.24680100    3.19147300   -2.45093200
 B                  2.31945300    2.13718900   -0.92029700
 H                  1.92865100    1.03647900   -1.34360300
 H                  3.50105000    2.24665800   -1.18319300
 H                  2.21059800    2.09051900    0.31984100
 N                 -0.70972000    3.78790300    1.46037200
 H                 -1.58729600    3.27002200    1.47967900
 H                 -0.17530700    3.70564300    2.31207100
 B                 -0.48739400    4.80751300    0.52726100
 H                 -2.31443500    1.75102700    0.27992900
 H                  0.46268700    5.51331800    0.64364800
 H                 -1.24240400    4.90538300   -0.38822600
 Ca                 3.46646600   -0.12579700    0.04683300
 N                  2.32511500   -0.00148800    2.22431100
 H                  2.57186700    0.85787800    2.69652700
 H                  2.61024500   -0.75468300    2.83560500
 B                  0.86841000   -0.08188600    1.77177000
 H                  0.84505000   -0.14654500    0.51503700
 H                  0.19265300    0.90519800    2.05902800
 H                  0.29372200   -1.09310400    2.16426500
 N                  5.65872400   -0.14129500   -0.80441100
 H                  6.05923600    0.64989800   -1.29159700
 H                  6.08139600   -0.96996700   -1.20237700
 B                  5.85868700   -0.05264200    0.74997700
 H                  5.22138900    0.95357900    1.12001300
 H                  6.98679700   -0.01175500    1.16945200
 H                  5.25234300   -1.03111500    1.22969000
 Ca                -0.12344500   -2.17317700    0.05553800
 N                 -1.63391700   -3.44592200    1.42033200
 H                 -1.93087500   -4.37792900    1.16029200
 H                 -1.52665000   -3.45279200    2.42696500
 B                 -2.61181000   -2.35129500    0.94242100
 H                 -2.15614000   -1.26733400    1.34253600
 H                 -3.78487200   -2.40980300    1.25147900
 H                 -2.55223700   -2.31484300   -0.30259300
 N                  1.41076300   -3.63422800   -1.07407500
 H                  1.35097700   -3.76813500   -2.07568400
 H                  1.66950900   -4.53107100   -0.68263400
 B                  2.39469300   -2.50876800   -0.69056800
 H                  3.57859100   -2.63360400   -0.93364200
 H                  2.28355500   -2.31131900    0.53475200
 H                  1.98745300   -1.47609200   -1.24635100
60															
T3yCa Em06/tzvp=-3371.65074382 a.u.                
 Ca                -3.59600000   -0.03685100    0.03782300
 N                 -2.60963800    0.06283900   -2.22233100
 H                 -2.84550300    0.93595800   -2.67410400
 H                 -2.93844200   -0.67499200   -2.82977200
 B                 -1.14698800   -0.05840700   -1.81135800
 H                 -1.09789300   -0.18265400   -0.55932700
 H                 -0.48339100    0.94785600   -2.05906000
 H                 -0.57495800   -1.05037800   -2.25979300
 N                 -5.66656800    0.19409200    1.15246800
 H                 -5.92652800    1.01827200    1.67844300
 H                 -6.12634700   -0.58734900    1.60210500
 B                 -6.04464800    0.31613100   -0.36782900
 H                 -5.35833200    1.25295500   -0.81796700
 H                 -7.20762200    0.47364200   -0.64153100
 H                 -5.60901400   -0.71630100   -0.91643100
 Ca                -0.18781000    1.76933200    0.17184200
 N                  1.48336400    3.47216300   -0.89494500
 H                  1.93607600    4.30567600   -0.53925000
 H                  1.47042500    3.58528900   -1.90321400
 B                  2.31112700    2.22824700   -0.47590700
 H                  1.84444300    1.24456500   -1.06289000
 H                  3.50719000    2.26384700   -0.68845900
 H                  2.14798400    2.04168100    0.73796700
 N                 -0.72776200    4.07702200    0.94701500
 H                 -1.63354300    3.66533900    1.15741000
 H                 -0.40679000    4.66455800    1.69964800
 B                 -0.45223100    4.43882000   -0.42429200
 H                 -2.29475500    1.65346100    0.64460700
 H                  0.01460900    5.49278100   -0.71453100
 H                 -1.07873400    3.81748500   -1.24239500
 Ca                 3.45092400   -0.18479600    0.12722100
 N                  2.33413500   -0.31827200    2.31067000
 H                  2.57230000    0.47314200    2.89343100
 H                  2.61066900   -1.14335800    2.82548200
 B                  0.87949300   -0.33648700    1.84125300
 H                  0.86714100   -0.23941600    0.58642300
 H                  0.20569900    0.60830500    2.24979900
 H                  0.30044500   -1.38859100    2.09582400
 N                  5.62275900   -0.06469300   -0.77071600
 H                  6.02037000    0.78743700   -1.14403700
 H                  6.03030100   -0.82758200   -1.29592400
 B                  5.85680200   -0.20702800    0.77483300
 H                  5.23697500    0.73688800    1.30320100
 H                  6.99365500   -0.23786100    1.17016300
 H                  5.25039300   -1.24188300    1.11925500
 Ca                -0.13660600   -2.17896500   -0.13639000
 N                 -1.63669500   -3.63672700    1.03799300
 H                 -1.93325300   -4.52311600    0.64968600
 H                 -1.53074400   -3.78426100    2.03391800
 B                 -2.61453400   -2.48545600    0.71743300
 H                 -2.15517600   -1.46882300    1.26327800
 H                 -3.78658900   -2.58459400    1.01791700
 H                 -2.55674800   -2.27641100   -0.51062900
 N                  1.38681600   -3.46817700   -1.47483000
 H                  1.31195500   -3.46057500   -2.48432200
 H                  1.64579100   -4.41178200   -1.21600300
 B                  2.37989900   -2.41087400   -0.95218800
 H                  3.56162100   -2.50622800   -1.21857900
 H                  2.28057500   -2.38106000    0.29063700
 H                  1.97609300   -1.30877300   -1.35788000
60															
E3yCa Em06/tzvp=-3371.67697620 a.u.                
 Ca                -3.75453800    0.30591300    0.05495600
 N                 -2.78962900    0.26094300   -2.21405200
 H                 -2.96844000    1.12211600   -2.71153900
 H                 -3.17505800   -0.48486300   -2.77687700
 B                 -1.33762200    0.06178600   -1.79816200
 H                 -1.29568200   -0.04739600   -0.54360500
 H                 -0.61969700    1.02259800   -2.05866200
 H                 -0.82285600   -0.96884800   -2.23498200
 N                 -5.80701900    0.67222900    1.16607400
 H                 -6.02211700    1.52807000    1.66093200
 H                 -6.30255700   -0.06752400    1.64704300
 B                 -6.18756400    0.75480200   -0.35644700
 H                 -5.46145600    1.64096500   -0.84421700
 H                 -7.34369600    0.95661900   -0.63091100
 H                 -5.80421400   -0.31659900   -0.86743200
 Ca                -0.24671000    1.87984800    0.16980100
 N                  2.50550900    3.56430800   -0.83207800
 H                  3.24637400    4.03802700   -0.32130500
 H                  2.69191800    3.76903300   -1.80938900
 B                  2.59851800    2.01194300   -0.60664000
 H                  1.69456000    1.47166600   -1.23002300
 H                  3.65766400    1.56193400   -1.00623600
 H                  2.48230100    1.77378000    0.58786600
 N                  0.72899900    3.91205800    0.97398900
 H                  0.05030400    4.57408200    1.33242500
 H                  1.51151400    3.94782600    1.61669800
 B                  1.10039300    4.25604200   -0.48962600
 H                 -2.34136500    1.93153500    0.59376100
 H                  1.16413800    5.43182800   -0.75325700
 H                  0.27982800    3.70800800   -1.24284000
 Ca                 3.36564500   -0.56804500    0.10965900
 N                  2.19619000   -0.46200400    2.25779600
 H                  2.52719100    0.32217800    2.80427900
 H                  2.35159400   -1.28479900    2.82455800
 B                  0.75486100   -0.31679200    1.76636500
 H                  0.76577300   -0.20093200    0.51087000
 H                  0.17067300    0.67654300    2.19254600
 H                  0.07687600   -1.31030800    2.00936600
 N                  5.56525100   -0.78564200   -0.71040100
 H                  6.08461100   -0.02633400   -1.13114800
 H                  5.88234200   -1.63461500   -1.16064100
 B                  5.73078700   -0.83440800    0.84838900
 H                  5.21857200    0.21759400    1.28085800
 H                  6.84067200   -0.97681900    1.29266300
 H                  4.98583000   -1.75546100    1.24230900
 Ca                -0.46987100   -2.09294400   -0.14722100
 N                 -2.03334600   -3.42405900    1.08932500
 H                 -2.39861000   -4.29532200    0.72601700
 H                 -1.91594100   -3.56004000    2.08562000
 B                 -2.94299900   -2.21616000    0.76763400
 H                 -2.40992000   -1.22346700    1.28933200
 H                 -4.11231000   -2.23968800    1.08996600
 H                 -2.89353700   -2.03034600   -0.46460000
 N                  0.90894300   -3.52802400   -1.50315600
 H                  0.82993000   -3.50364200   -2.51195100
 H                  1.05708500   -4.49711100   -1.25143100
 B                  2.01487900   -2.59641900   -0.97649800
 H                  3.18124700   -2.83675600   -1.22535700
 H                  1.91012600   -2.54812900    0.26660100
 H                  1.75525100   -1.45345800   -1.38876200
60															
T1xCa Em06/tzvp=-3371.60418563 a.u.                
 Ca                -3.61923000    0.12228300    0.13511200
 N                 -2.58454900    0.12896400   -2.08842500
 H                 -2.81110300    0.94856100   -2.63567500
 H                 -2.90631200   -0.66750000   -2.62306000
 B                 -1.10388500    0.05137400   -1.69858900
 H                 -1.01981000    0.05552000   -0.44587200
 H                 -0.44721100    1.01796200   -2.07813000
 H                 -0.55259400   -0.98449700   -2.06291200
 N                 -5.77865800    0.45000500   -0.05503600
 H                 -6.26108800    0.28205500   -1.42892000
 H                 -6.57334000    0.84022100    0.43213800
 B                 -6.08424400   -0.86588700   -0.76277200
 H                 -6.49023500   -0.42710000   -2.04932700
 H                 -6.99650800   -1.58113600   -0.45171900
 H                 -5.05458500   -1.45204900   -1.09011400
 Ca                 0.06540000    2.01414500    0.06537800
 N                  1.52979700    3.37897500   -1.26057800
 H                  1.81065100    4.30005900   -0.94893100
 H                  1.41060700    3.44202300   -2.26375500
 B                  2.53361300    2.27827500   -0.85665200
 H                  2.09728400    1.21411400   -1.32277900
 H                  3.70285100    2.38390600   -1.16858800
 H                  2.48721700    2.16083800    0.38330500
 N                 -1.31492400    3.46531400    1.38473300
 H                 -1.19603200    3.51295300    2.38885100
 H                 -1.54221500    4.40335700    1.08038600
 B                 -2.37869200    2.42639100    0.96631800
 H                 -1.99083300    1.33183800    1.40297300
 H                 -3.53648900    2.58311600    1.29528500
 H                 -2.34657300    2.33407000   -0.27625800
 Ca                 3.61801000   -0.08431000   -0.05157100
 N                  2.62833500   -0.02036400    2.19933900
 H                  2.95041500    0.79030600    2.71079700
 H                  2.90336900   -0.82762900    2.74253500
 B                  1.14419500    0.01512200    1.83999000
 H                  1.03638000    0.00459100    0.58482400
 H                  0.56810800    1.03625800    2.20925600
 H                  0.51955600   -0.96804400    2.23081600
 N                  5.74205000   -0.14882800   -1.06202100
 H                  6.14235800    0.65009100   -1.53657700
 H                  6.09707500   -0.97187700   -1.53135900
 B                  6.05591000   -0.15244400    0.47605700
 H                  5.49784200    0.86056800    0.94189500
 H                  7.21183400   -0.18651900    0.81264600
 H                  5.43757600   -1.12641600    0.94986400
 Ca                -0.05745100   -1.95269100    0.11152700
 N                 -1.51825900   -3.27234100    1.49185000
 H                 -1.82756900   -4.19457500    1.21249100
 H                 -1.37576200   -3.30974800    2.49328500
 B                 -2.49970900   -2.15837400    1.07661300
 H                 -2.02713700   -1.09175500    1.49302800
 H                 -3.66740800   -2.22036700    1.41217000
 H                 -2.47633100   -2.08556700   -0.16885400
 N                  1.32130900   -3.43266500   -1.18320100
 H                  1.19203000   -3.51492700   -2.18374300
 H                  1.55158800   -4.35976100   -0.84871600
 B                  2.38595000   -2.37955300   -0.81194900
 H                  3.54563100   -2.55256200   -1.13111400
 H                  2.35748700   -2.23414900    0.42558400
 H                  2.00330400   -1.30271100   -1.29634500
60															
T4zCa_1 Em06/tzvp=-3371.63041751 a.u.                
 B                  0.84612100   -1.34213500   -1.17780900
 N                 -0.62562600   -1.08426900   -1.01136100
 H                 -0.83521700    1.26237900   -1.36838900
 H                 -1.11737100   -1.53465400   -1.78600200
 Ca                -0.36922000   -1.90444700    1.19221300
 Ca                -0.13580800    2.59371400    0.33289400
 H                 -3.21928100   -1.30846400   -2.50070300
 H                 -0.69397300    0.36597200   -1.26578700
 Ca                -2.88671900   -0.08830600   -0.50769400
 H                 -2.83188200   -2.15470100    0.66788500
 H                 -3.80468600    1.97161400    0.02748700
 B                  5.46942200   -0.58602000   -0.68663600
 N                  4.41090700   -1.72810700   -0.94486300
 H                  6.62992400   -0.89651100   -0.72916600
 H                  5.18886700   -0.09364100    0.42033400
 H                  4.58624600   -2.16643800   -1.84145000
 H                  5.22683000    0.30153300   -1.52619200
 H                  0.34873800    0.46158500    0.95818800
 H                  4.49408400   -2.46854600   -0.25750500
 B                  0.89175400   -3.85588700   -0.20269200
 B                  2.46491100    3.00867700   -0.67071700
 N                  1.21081800   -2.87369800   -1.42547000
 N                  1.86608600    3.88538200    0.46424300
 H                  1.29989100   -4.96531400   -0.40798900
 H                  1.68196200    2.03015000   -0.87725600
 H                 -0.32573100   -3.87550900   -0.03318800
 H                  3.55523000    2.52167700   -0.37797600
 H                  2.21139800   -2.91896600   -1.61154100
 H                  2.35920400    3.79697200    1.34418000
 Ca                 3.12512800    0.25280400   -0.57075400
 H                  1.44636300   -3.37112200    0.79244200
 H                  2.51939800    3.59659200   -1.71982300
 H                  0.75165900   -3.22117000   -2.26316900
 H                  1.90104700    4.86752300    0.22728100
 H                 -3.47101800    0.66124100   -2.60912000
 H                 -5.49264600   -1.37169200   -1.32850500
 B                 -4.08200700   -0.42706700   -2.67843100
 N                 -5.01089100   -0.48681600   -1.41834200
 H                 -4.58949800   -0.54667700   -3.76339000
 H                 -5.72435000    0.23067300   -1.41874000
 H                 -2.24273000   -0.55747400    1.71041900
 H                 -3.30232200    3.00471800    1.66950900
 H                 -2.44843700   -3.47774400    2.79081600
 H                 -2.46890300    4.56388000    0.02353500
 B                 -2.88700500   -1.62762600    1.79452100
 B                 -2.90336100    2.55115900    0.62794000
 N                 -2.08060800   -2.53564400    2.75181000
 N                 -2.18503700    3.62966300   -0.23767100
 H                 -4.03353400   -1.34438000    2.04656000
 H                 -2.06524000    1.65811000    0.94471300
 H                 -2.08384300   -2.19133500    3.70381000
 H                 -2.38932300    3.54086800   -1.22671500
 H                  0.66649100    1.67960100    2.49187100
 H                  2.85704100   -0.41274600    2.22604700
 B                  0.96398100    0.58008900    2.03245900
 N                  2.49101700    0.43196800    1.79927000
 H                  0.50795900   -0.29018200    2.77618500
 H                  3.01794700    1.17805800    2.23848400
 H                  1.42632000   -1.13370600   -0.09369200
 H                  1.44002200   -0.64276700   -2.02309900
60															
T4zCa_2 Em06/tzvp=-3371.62689810 a.u.                
 B                 -0.04466600   -3.85890100   -1.00165100
 N                  0.78197100   -4.00843300    0.32147100
 H                 -1.22933400   -0.70288500   -1.13735100
 H                  1.78052100   -4.02851600    0.14697800
 Ca                -0.45636700   -2.03652000    0.72419900
 Ca                 0.15690600    2.56279000    0.77648500
 H                 -4.03799600   -0.89769100   -2.33612100
 H                  0.55376000   -4.88004900    0.78266300
 Ca                -3.32299300    0.24998300   -0.46909600
 H                 -3.17372600   -1.89070400    0.34021000
 H                 -1.71148200    2.30672100   -0.68507300
 B                  5.70595000   -0.16754800    0.01925900
 N                  5.35949400   -0.03916700   -1.50570300
 H                  6.86207500   -0.31971200    0.32138900
 H                  5.02005600   -1.11826500    0.44710900
 H                  5.82366500    0.74557400   -1.94392900
 H                  5.24467900    0.85477600    0.56433300
 H                  0.39701600    0.31346600    0.91679400
 H                  5.62315900   -0.86056700   -2.03476100
 B                  1.62281500   -1.72170300   -1.33658400
 B                  2.22579100    2.59796500   -0.72767400
 N                  0.32043000   -2.45719400   -1.63014500
 N                  1.42330100    3.91030100   -0.75273900
 H                  1.63457800   -0.62461100   -1.91215500
 H                  1.42884800    1.68702200   -1.01834000
 H                  2.69043300   -2.28491100   -1.55562100
 H                  2.55850000    2.39016700    0.45304500
 H                 -0.68249100   -1.37427100   -1.41686500
 H                  1.96970200    4.71767600   -0.48200100
 Ca                 3.26115700    0.10748300   -0.44919500
 H                  1.65379300   -1.45843000   -0.11466600
 H                  3.21153000    2.46653800   -1.42761900
 H                  0.15536900   -2.51701500   -2.62687700
 H                  1.03932500    4.11887500   -1.66595400
 H                 -3.84598600    1.06707800   -2.55348200
 H                 -6.19664400   -0.37234200   -1.05497000
 B                 -4.68939000    0.14688900   -2.52608000
 N                 -5.52725100    0.37007500   -1.21263100
 H                 -5.28617600    0.09358300   -3.56782000
 H                 -6.05693700    1.23201700   -1.23380800
 H                 -2.15006700   -0.52201600    1.36072000
 H                 -3.55954000    2.58951700   -0.01143900
 H                 -2.72515400   -3.46130000    2.20461800
 H                 -2.27684600    4.18674700    1.77015300
 B                 -2.96973300   -1.46052300    1.48348400
 B                 -2.38529100    2.61990500    0.31998600
 N                 -2.26382500   -2.56385100    2.27379200
 N                 -1.81305300    3.91594500    0.91269300
 H                 -3.99623600   -0.94343400    1.89445400
 H                 -2.18127300    1.72245000    1.14924500
 H                 -2.16640400   -2.35751200    3.25953400
 H                 -1.87889700    4.70823600    0.28614600
 H                  0.65642500    1.27127300    2.65054700
 H                  2.75506200   -0.89184200    2.24211900
 B                  0.93789100    0.22248200    2.05026600
 N                  2.45327700    0.01958100    1.91782200
 H                  0.36033700   -0.70013400    2.61601100
 H                  2.99940100    0.68233700    2.45421100
 H                 -1.23992500   -3.78133400   -0.61039200
 H                  0.04555600   -4.76489300   -1.79584600
60															
T4zCa_3 Em06/tzvp=-3371.61947552 a.u.                
 B                 -1.11923600    3.10380100   -1.77184600
 N                  0.19498000    3.88117200   -1.33338700
 H                 -3.53033300    1.37945800   -1.17759500
 H                 -0.03007200    4.79304000   -0.95193800
 Ca                 0.45612300    2.07552500    0.12223600
 Ca                 0.55283500   -2.07419000   -0.54250300
 H                  1.51546000   -0.79980300   -2.32093300
 H                  0.79317500    4.04795000   -2.13297400
 Ca                 3.90218700   -0.21617900    0.36246900
 H                  4.01773200    2.97360900    1.50352400
 H                  3.25966100   -2.19695900   -0.62660800
 B                 -5.22030800   -1.23847400    1.53973800
 N                 -5.52868100   -1.06918700    0.01452200
 H                 -6.11308500   -1.62685200    2.25398500
 H                 -4.81248400   -0.12774400    1.93624700
 H                 -5.79437500   -1.93691300   -0.43170500
 H                 -4.24400400   -2.00573900    1.60809200
 H                 -0.26460700   -0.14667500    0.32375600
 H                 -6.27031300   -0.40731400   -0.17273400
 B                 -1.97557700    2.90298000    0.74350100
 B                 -1.89462400   -2.28098500   -1.26919900
 N                 -2.23863600    3.25880300   -0.73126900
 N                 -0.91024100   -3.16122300   -2.08115300
 H                 -2.91426800    3.08097600    1.48313300
 H                 -1.53986000   -1.10592500   -1.44472600
 H                 -0.96761700    3.45841400    1.23519800
 H                 -1.70125100   -2.52349900   -0.06143200
 H                 -3.02848300    2.23952000   -1.02201700
 H                 -1.12439900   -4.14826100   -2.01559400
 Ca                -3.29025800   -0.32384700    0.17453000
 H                 -1.70668100    1.68614100    0.74157300
 H                 -3.08532500   -2.36934100   -1.48035900
 H                 -2.77360500    4.11066600   -0.84521100
 H                 -0.92051900   -2.93279300   -3.06723000
 H                  1.47691800    1.17160100   -1.97329600
 H                  3.89962300   -0.48492300   -2.61945200
 B                  2.04739700    0.13307600   -1.72508700
 N                  3.57801600    0.21465900   -1.96274300
 H                  1.84281900   -0.08399400   -0.49886700
 H                  3.83919400    1.11029600   -2.35402400
 H                  2.03657900    2.78325400    1.73444900
 H                  4.23123500   -2.97907400    0.91399900
 H                  2.51013100    0.54944400    2.72892600
 H                  1.77538500   -4.15513700    1.30722500
 B                  3.08606600    2.20897100    1.45765900
 B                  3.11395300   -2.69970000    0.50322200
 N                  3.35901000    0.94246400    2.33033100
 N                  2.02799700   -3.77837800    0.40152100
 H                  2.98804400    1.85079100    0.25352200
 H                  2.65940100   -1.81358600    1.24115700
 H                  3.96041400    1.15713000    3.11384100
 H                  2.30336700   -4.57111400   -0.16482100
 H                  0.32731000   -1.47933500    1.68471500
 H                 -1.93892300    0.34225300    2.64969100
 B                 -0.25128400   -0.39595300    1.56017400
 N                 -1.67251900   -0.45772700    2.08845100
 H                  0.46215000    0.48506000    2.04981100
 H                 -1.88458400   -1.28110800    2.63576000
 H                 -0.80605700    1.88004900   -1.74579300
 H                 -1.46692700    3.36758800   -2.90067700
60															
T4zCa_4 Em06/tzvp=-3371.61513574 a.u.                
 B                 -3.40040100    3.47840200   -0.66363000
 N                 -1.97915700    4.00763300   -0.34572600
 H                 -0.31828400    2.22398900   -2.66560800
 H                 -1.94065600    4.57536100    0.49292800
 Ca                -1.08315900    1.80428900   -0.71878600
 Ca                 0.99129700   -1.27757000   -0.32926100
 H                  6.13944000    1.82317400    0.24410400
 H                 -1.67072500    4.61339500   -1.09893100
 Ca                 4.45714600    0.28176900   -0.05283500
 H                  2.51084100    1.36350200   -0.78220500
 H                  3.19537000   -1.01692600   -1.48602900
 B                 -4.26089500   -3.62492600   -0.04948500
 N                 -5.11542800   -2.33831700    0.26628800
 H                 -4.85173400   -4.66412600   -0.17902500
 H                 -3.42144700   -3.71435100    0.86783100
 H                 -5.80204500   -2.15864000   -0.45529400
 H                 -3.61199500   -3.35681200   -1.07694600
 H                 -0.76808900   -0.41565300    0.83569900
 H                 -5.63411900   -2.42641500    1.13094000
 B                 -3.20385000    1.52562200    1.21936500
 B                 -1.20834200   -0.88009000   -2.08043100
 N                 -3.98231500    2.78272600    0.66207900
 N                  0.06907000   -0.01826000   -2.05503600
 H                 -3.78120500    0.99304700    2.13556500
 H                 -2.15197300   -0.21776600   -1.57833100
 H                 -2.07759700    1.86176900    1.55192800
 H                 -1.07377100   -1.88843600   -1.31802100
 H                 -4.93611500    2.51006100    0.44474100
 H                  0.69224200   -0.29844100   -2.80963400
 Ca                -2.90931700   -1.55945700    0.21280200
 H                 -3.12548100    0.75760500    0.25932800
 H                 -1.58364400   -1.30540300   -3.14234200
 H                 -4.07732100    3.48047100    1.39568000
 H                 -0.09668700    1.13378400   -2.48969300
 H                  6.69256600    0.07162500   -0.51831700
 H                  5.99640900    0.59196700    2.49495100
 B                  6.80358500    0.79722700    0.49172000
 N                  6.02609200    0.05178100    1.63968300
 H                  7.95548400    1.07590700    0.68250900
 H                  6.45135900   -0.83517200    1.87800300
 H                  2.13595300    0.34678200    0.89994700
 H                  4.65447200   -2.27488100   -0.98701800
 H                  1.08750800    3.24721800    0.34895000
 H                  2.49072100   -3.93959600   -0.64059600
 B                  2.24180000    1.48658000    0.41792600
 B                  3.47223100   -2.03953400   -0.82540000
 N                  0.95165400    2.27640200    0.61688900
 N                  2.39159900   -3.07376700   -1.15492000
 H                  3.25111200    1.94873800    0.97407400
 H                  3.32063900   -1.72187900    0.37382900
 H                  0.69614900    2.30554600    1.59939200
 H                  2.35871100   -3.32714200   -2.13425200
 H                 -0.45385200   -2.36687400    1.07840200
 H                 -2.19675100   -0.60811600    2.99420800
 B                 -0.62825800   -1.30960100    1.71266200
 N                 -1.95377400   -1.42342300    2.44496800
 H                  0.40845000   -1.03675000    2.29740800
 H                 -2.02311200   -2.23255900    3.04732100
 H                 -3.29836700    2.57199000   -1.49420500
 H                 -4.19532400    4.30756900   -1.04288600
60															
3 Em06/tzvp=-784.12108038  a.u.                
 Sr                -1.20767100   -3.65175200    0.00000000
 N                 -2.99794200   -1.72250700    0.00000000
 H                 -3.59942300   -1.80400800    0.80845200
 H                 -3.59942300   -1.80400800   -0.80845200
 B                 -2.10257200   -0.48643500    0.00000000
 H                 -0.89156100   -0.84645700    0.00000000
 H                 -2.24289500    0.21900000    1.00034700
 H                 -2.24289500    0.21900000   -1.00034700
 N                 -1.47392400   -6.15615200    0.00000000
 H                 -1.26816500   -6.72973700    0.80828100
 H                 -1.26816500   -6.72973700   -0.80828100
 B                 -2.96305200   -5.65661000    0.00000000
 H                 -3.08824800   -4.91704000    0.99649800
 H                 -3.82555100   -6.50080800    0.00000000
 H                 -3.08824800   -4.91704000   -0.99649800
 Sr                 0.00000000    0.00000000    2.14577300
 N                 -0.68962800    2.04943000    3.56340400
 H                 -0.26738400    2.25147300    4.46103100
 H                 -1.66598900    2.30268300    3.65076500
 B                  0.00000000    2.78354500    2.39976000
 H                 -0.60628800    2.47738600    1.36084500
 H                  0.10117000    4.00048500    2.43770700
 H                  1.15246600    2.32325100    2.27639000
 N                  0.68962800   -2.04943000    3.56340400
 H                  1.66598900   -2.30268300    3.65076500
 H                  0.26738400   -2.25147300    4.46103100
 B                  0.00000000   -2.78354500    2.39976000
 H                  0.60628800   -2.47738600    1.36084500
 H                 -0.10117000   -4.00048500    2.43770700
 H                 -1.15246600   -2.32325100    2.27639000
 Sr                 1.20767100    3.65175200    0.00000000
 N                  2.99794200    1.72250700    0.00000000
 H                  3.59942300    1.80400800    0.80845200
 H                  3.59942300    1.80400800   -0.80845200
 B                  2.10257200    0.48643500    0.00000000
 H                  0.89156100    0.84645700    0.00000000
 H                  2.24289500   -0.21900000    1.00034700
 H                  2.24289500   -0.21900000   -1.00034700
 N                  1.47392400    6.15615200    0.00000000
 H                  1.26816500    6.72973700    0.80828100
 H                  1.26816500    6.72973700   -0.80828100
 B                  2.96305200    5.65661000    0.00000000
 H                  3.08824800    4.91704000    0.99649800
 H                  3.82555100    6.50080800    0.00000000
 H                  3.08824800    4.91704000   -0.99649800
 Sr                 0.00000000    0.00000000   -2.14577300
 N                  0.68962800   -2.04943000   -3.56340400
 H                  0.26738400   -2.25147300   -4.46103100
 H                  1.66598900   -2.30268300   -3.65076500
 B                  0.00000000   -2.78354500   -2.39976000
 H                  0.60628800   -2.47738600   -1.36084500
 H                 -0.10117000   -4.00048500   -2.43770700
 H                 -1.15246600   -2.32325100   -2.27639000
 N                 -0.68962800    2.04943000   -3.56340400
 H                 -1.66598900    2.30268300   -3.65076500
 H                 -0.26738400    2.25147300   -4.46103100
 B                  0.00000000    2.78354500   -2.39976000
 H                  0.10117000    4.00048500   -2.43770700
 H                  1.15246600    2.32325100   -2.27639000
 H                 -0.60628800    2.47738600   -1.36084500
60															
T1zSr Em06/tzvp=-784.08399064 a.u.                
 Sr                 3.59027000    0.10497900   -0.21473800
 N                  2.43971500   -0.46240600    3.22331500
 H                  2.38549900    0.32887800    3.84151700
 H                  3.38767000   -0.77741200    3.07004700
 B                  1.33020400   -1.02286100    2.60950600
 H                  1.14138000    0.06177500    0.49196800
 H                  0.22437400   -0.64220300    2.84239300
 H                  1.49665500   -2.01710700    1.94806900
 N                  6.09102400   -0.07810100    0.12879100
 H                  6.72334800    0.70579800    0.02562000
 H                  6.61707000   -0.89684800   -0.15040900
 B                  5.54767800   -0.19962100    1.59202500
 H                  4.85559600    0.81526400    1.80325100
 H                  6.35318900   -0.33635900    2.48042500
 H                  4.75565400   -1.16596900    1.59261000
 Sr                 0.04693300    2.10067900   -0.15618700
 N                 -1.51253600    3.48099700    1.40186600
 H                 -1.87068900    4.38147000    1.10893800
 H                 -1.35385900    3.55760100    2.39866500
 B                 -2.46074100    2.32110800    1.04828000
 H                 -1.90990400    1.26859300    1.41442400
 H                 -3.60090400    2.32430300    1.48481400
 H                 -2.54122100    2.25688300   -0.19416500
 N                  1.69631300    3.79658300   -1.27360900
 H                  1.63210200    4.01760900   -2.25926300
 H                  1.95901700    4.65671500   -0.80936700
 B                  2.65968700    2.63680800   -0.99121300
 H                  2.20889700    1.64181200   -1.58646200
 H                  3.84573000    2.73446500   -1.26503600
 H                  2.58769300    2.36974500    0.22790800
 Sr                -3.73793600   -0.04385400    0.14791100
 N                 -2.78299500    0.08628500   -2.30928100
 H                 -3.11584400    0.91869000   -2.77620700
 H                 -3.08976300   -0.69581700   -2.87107400
 B                 -1.29081500    0.08738000   -1.98607500
 H                 -1.14430900    0.04336300   -0.73693300
 H                 -0.70615300    1.11168600   -2.35479300
 H                 -0.69066700   -0.89119200   -2.42845600
 N                 -6.10174100   -0.08516400    1.02345500
 H                 -6.52156700    0.70053200    1.50405600
 H                 -6.52245700   -0.91439800    1.42334600
 B                 -6.31827600   -0.00707400   -0.52978600
 H                 -5.71408300    1.01136400   -0.92109400
 H                 -7.45872100    0.01042600   -0.92551300
 H                 -5.71057100   -0.97913000   -1.02141300
 Sr                 0.13890200   -2.00291400   -0.26568800
 N                  1.65655500   -3.27372000   -1.96839800
 H                  2.00225300   -4.20900700   -1.79517700
 H                  1.43730000   -3.23093500   -2.95570000
 B                  2.63846100   -2.17638500   -1.53543500
 H                  2.11985200   -1.08702800   -1.82697000
 H                  3.78641500   -2.17272600   -1.95134600
 H                  2.70806600   -2.20957700   -0.28860800
 N                 -1.40168800   -3.55006500    1.14209600
 H                 -1.21711800   -3.66100500    2.13140300
 H                 -1.72200100   -4.45145500    0.81173300
 B                 -2.39867300   -2.41618800    0.85495200
 H                 -3.54652100   -2.50520300    1.26609900
 H                 -2.46341400   -2.25707300   -0.38045800
 H                 -1.90855700   -1.37104900    1.31293000
60															
E1zSr Em06/tzvp=-784.08503536 a.u.                
 Sr                 3.60922900    0.11339400   -0.35740000
 N                  2.17414800   -1.17022000    3.52311100
 H                  1.88694200   -0.61667300    4.31167000
 H                  3.17744500   -1.22816600    3.41442100
 B                  1.29847000   -1.65871500    2.58048100
 H                  1.24853400    0.05256900    0.49434500
 H                  0.11684800   -1.50146600    2.68077000
 H                  1.74299400   -2.32325400    1.68074500
 N                  5.91179000    0.19869900    0.71065200
 H                  6.40883700    1.07011900    0.84753100
 H                  6.62503500   -0.50511800    0.56618000
 B                  4.98468000   -0.14217700    1.92508200
 H                  4.11941100    0.74859000    1.98103400
 H                  5.50362100   -0.26826100    3.01137800
 H                  4.38222000   -1.19130700    1.62808500
 Sr                 0.13575700    2.11950600   -0.04870700
 N                 -1.38079800    3.38382200    1.64368900
 H                 -1.74178900    4.30591600    1.43285300
 H                 -1.19350800    3.38153000    2.63852700
 B                 -2.34939100    2.26125600    1.22834600
 H                 -1.80579400    1.17766700    1.50405400
 H                 -3.47992100    2.24671100    1.68928100
 H                 -2.45786300    2.28974100   -0.01341700
 N                  1.66332900    3.79180100   -1.35115500
 H                  1.49122100    3.97747700   -2.33123300
 H                  1.96831600    4.66837500   -0.94756100
 B                  2.66094700    2.64496800   -1.13596000
 H                  2.16915100    1.63751800   -1.67000800
 H                  3.81561200    2.74913900   -1.51944700
 H                  2.70350400    2.40445000    0.08854800
 Sr                -3.68760700    0.00110700    0.16121700
 N                 -2.74073700    0.26191500   -2.28161200
 H                 -3.06434100    1.11834700   -2.70972700
 H                 -3.05832800   -0.49123700   -2.87614000
 B                 -1.24695800    0.23068200   -1.96605500
 H                 -1.09300700    0.11468400   -0.72005100
 H                 -0.66091300    1.27137500   -2.27920800
 H                 -0.65596100   -0.72530700   -2.46413500
 N                 -6.04685700   -0.03930100    1.05269200
 H                 -6.43474100    0.71290700    1.60793000
 H                 -6.49536000   -0.88653700    1.37763900
 B                 -6.27012900    0.19001400   -0.48470000
 H                 -5.63035800    1.21709300   -0.78678200
 H                 -7.41188300    0.28659100   -0.86544500
 H                 -5.70293800   -0.75423800   -1.06926600
 Sr                 0.16640400   -1.97307200   -0.35454400
 N                  1.58131600   -3.15963100   -2.20177300
 H                  1.92643400   -4.10516200   -2.09729100
 H                  1.29822400   -3.06530000   -3.16908900
 B                  2.59918700   -2.09141100   -1.77779100
 H                  2.06890700   -0.98675900   -1.96670400
 H                  3.71184800   -2.06466900   -2.28269900
 H                  2.76154200   -2.20167500   -0.54633100
 N                 -1.44834000   -3.64452000    0.81628700
 H                 -1.30668200   -3.87684700    1.79146600
 H                 -1.76451100   -4.49387900    0.36596400
 B                 -2.41979600   -2.46922700    0.62591300
 H                 -3.57655700   -2.57527700    1.00819100
 H                 -2.45495000   -2.18594200   -0.58577000
 H                 -1.92303000   -1.48418400    1.19838700
60															
T1'zSr Em06/tzvp=-784.08135918 a.u.   
 Sr                -3.68467300    0.02546400   -0.36028000
 N                 -1.10048600   -0.87769100    3.10233700
 H                 -2.02176900   -0.80600600    2.68441300
 H                 -0.99163500   -1.68483900    3.69403400
 B                 -0.20317200    0.17718100    3.11268600
 H                 -1.37520100   -0.00047200    0.24212600
 H                 -0.47372000    1.17292000    2.49859200
 H                  0.81543900    0.10716000    3.72444900
 N                 -5.63936400    0.12423500    1.24717300
 H                 -6.34346500   -0.59890700    1.32684100
 H                 -6.11447000    0.99243800    1.46141100
 B                 -4.43546600   -0.12493500    2.21960000
 H                 -3.87972300   -1.17445100    1.83798600
 H                 -4.68098600   -0.20719700    3.39915500
 H                 -3.61674700    0.78962700    2.02518300
 Sr                -0.25587000   -2.01598500   -0.28189200
 N                  1.30299500   -3.48935700    1.20318200
 H                  1.63348500   -4.39233600    0.88631500
 H                  1.15615600   -3.58176600    2.20062900
 B                  2.27999600   -2.34844400    0.86715400
 H                  1.77593600   -1.29509500    1.29128800
 H                  3.43040100   -2.40759200    1.27373500
 H                  2.33303100   -2.23520500   -0.37328800
 N                 -1.73352000   -3.48994600   -1.84857400
 H                 -1.52795700   -3.52963300   -2.83898700
 H                 -2.02869500   -4.42172900   -1.58551400
 B                 -2.77205100   -2.40774400   -1.50896600
 H                 -2.32600500   -1.33256800   -1.93390800
 H                 -3.92526500   -2.52722500   -1.89119300
 H                 -2.81258300   -2.30736900   -0.26345500
 Sr                 3.61382600    0.01268000    0.04942600
 N                  2.60223400    0.08638800   -2.38244100
 H                  2.90724900   -0.70049400   -2.93839500
 H                  2.90688100    0.91617400   -2.87262200
 B                  1.11992300    0.07224800   -2.01634200
 H                  1.00839700    0.03606900   -0.76324600
 H                  0.52337100   -0.92230400   -2.43434400
 H                  0.51138800    1.08223000   -2.37557800
 N                  5.99861400   -0.04900900    0.86970000
 H                  6.40927100   -0.86949000    1.29708300
 H                  6.44728300    0.74699400    1.30513200
 B                  6.17944600   -0.04514700   -0.68991600
 H                  5.54223900   -1.02560900   -1.12350200
 H                  7.31056200   -0.06718500   -1.11206700
 H                  5.58569400    0.96691600   -1.11264600
 Sr                -0.24579800    2.06221000   -0.14157600
 N                 -1.76591200    3.65454200   -1.54810300
 H                 -2.05879900    4.55478800   -1.18980500
 H                 -1.58228700    3.79079800   -2.53418000
 B                 -2.79015100    2.53795600   -1.29078000
 H                 -2.33566200    1.50617000   -1.80747100
 H                 -3.94810900    2.67192100   -1.65560300
 H                 -2.82003400    2.33362500   -0.05817000
 N                  1.35657100    3.48054400    1.34087800
 H                  1.22592900    3.50935900    2.34469400
 H                  1.66281900    4.40618800    1.06927200
 B                  2.33659300    2.37495700    0.91615900
 H                  3.49959000    2.42570100    1.28965500
 H                  2.35160800    2.31504100   -0.32862900
 H                  1.85843900    1.29898700    1.30781700
60															
E1'zSr Em06/tzvp=-784.08386975 a.u.                
 Sr                -3.68831100    0.27681500   -0.21344100
 N                 -1.09229800   -2.23654300    2.36128400
 H                 -1.82049500   -1.54084500    2.22941100
 H                 -1.45821400   -3.17708500    2.36559500
 B                  0.11061700   -1.91812200    3.00464400
 H                 -1.33880000    0.14797300    0.52256800
 H                  0.39024000   -0.77318000    3.16953600
 H                  0.83412800   -2.79619900    3.35695100
 N                 -5.77192600   -0.41052000    1.03193800
 H                 -6.15801000   -1.34267800    0.94660900
 H                 -6.56231200    0.19846500    1.20352400
 B                 -4.71227100   -0.32262100    2.18697500
 H                 -3.79183500   -1.10131600    1.87321500
 H                 -5.09438300   -0.56868200    3.30401500
 H                 -4.22322400    0.82135100    2.14527700
 Sr                -0.28966500   -1.87515500   -0.42754900
 N                  1.38941900   -3.71633200    0.38641200
 H                  1.69721100   -4.46201300   -0.22463600
 H                  1.31729900   -4.11962000    1.31279000
 B                  2.32723700   -2.50184900    0.35082000
 H                  1.81865700   -1.60327200    1.05507300
 H                  3.48884800   -2.62348300    0.71088700
 H                  2.33275600   -2.06090800   -0.81038600
 N                 -1.85494700   -3.04626500   -2.16682200
 H                 -1.65573800   -2.95197900   -3.15469600
 H                 -2.19607200   -3.98970800   -2.03504500
 B                 -2.81848100   -1.96968400   -1.65188800
 H                 -2.29294400   -0.87097000   -1.89150700
 H                 -3.97365300   -1.92915100   -2.04830700
 H                 -2.86715200   -2.07205800   -0.40777500
 Sr                 3.60075200    0.00366700    0.07678500
 N                  2.58977900    0.41110800   -2.32234700
 H                  2.87659200   -0.32097700   -2.95749600
 H                  2.91756600    1.27976200   -2.72149700
 B                  1.10619300    0.39422000   -1.96305300
 H                  0.98686900    0.21352600   -0.72071100
 H                  0.47476400   -0.51928200   -2.49327200
 H                  0.53783400    1.46310900   -2.20231500
 N                  5.98438600   -0.14063900    0.88575300
 H                  6.42393200   -1.01505500    1.14402400
 H                  6.40577000    0.56811500    1.47284800
 B                  6.16326800    0.17771300   -0.64137800
 H                  5.55981500   -0.71903100   -1.26277900
 H                  7.29374300    0.27927700   -1.05302600
 H                  5.53315100    1.23204700   -0.85989600
 Sr                -0.18572300    2.20993200    0.08368800
 N                 -1.69549600    3.95154100   -1.14808900
 H                 -1.97865700    4.82273900   -0.71776400
 H                 -1.52494400    4.16142500   -2.12358800
 B                 -2.71765600    2.82133900   -0.96008300
 H                 -2.25910500    1.82124300   -1.53436400
 H                 -3.87394800    2.97035000   -1.32377300
 H                 -2.74990700    2.54122600    0.25702500
 N                  1.40048600    3.32914100    1.81166000
 H                  1.23659200    3.25689100    2.80813200
 H                  1.77301700    4.25807400    1.65910900
 B                  2.33859200    2.22400900    1.29390800
 H                  3.48228500    2.16398800    1.71778600
 H                  2.41069300    2.32957100    0.05350200
 H                  1.78632300    1.13303000    1.51634600
60															
T2zSr Em06/tzvp=-784.05028210 a.u.                
 Sr                 3.92446600   -0.11279100   -0.42195600
 N                  0.84918600    1.25212400    2.39288500
 H                  1.52726200    0.42054100    1.40100200
 H                  1.18681600    2.03449800    2.94375100
 B                  0.07985800    0.33321300    3.07451200
 H                  1.70210700   -0.15418700    0.74693600
 H                 -0.16480000   -0.72362900    2.50587200
 H                 -0.36132100    0.44993400    4.17972100
 N                  6.38033800   -0.04782700    0.04094800
 H                  6.94208600    0.78345700   -0.09566700
 H                  7.00417300   -0.82981600   -0.11552800
 B                  5.75181800   -0.09122700    1.48545100
 H                  4.97278200    0.87836200    1.56198200
 H                  6.51852000   -0.07955500    2.41432500
 H                  5.04009100   -1.11233800    1.52912100
 Sr                 0.12588600    2.16485000    0.06612600
 N                 -1.76118000    3.64014800    1.03984700
 H                 -2.08431300    4.49617900    0.60711300
 H                 -1.76566600    3.80929600    2.03839600
 B                 -2.61593400    2.42000000    0.65428200
 H                 -2.16057000    1.43719700    1.26122800
 H                 -3.82316900    2.45580700    0.85152200
 H                 -2.44601500    2.19079800   -0.55665800
 N                  1.82029100    3.46868800   -1.44234900
 H                  1.61848400    3.56738600   -2.42968300
 H                  2.22154600    4.35080700   -1.14944000
 B                  2.73522600    2.27145800   -1.14862100
 H                  2.16979300    1.25213200   -1.56958700
 H                  3.88095500    2.27101600   -1.59437700
 H                  2.82839300    2.14055800    0.08324700
 Sr                -3.75553800   -0.04802600   -0.08505800
 N                 -2.31249000   -0.14141900   -2.26350300
 H                 -2.55926100    0.63685100   -2.85991600
 H                 -2.54337300   -0.97942400   -2.78006700
 B                 -0.87802200   -0.10215600   -1.74557000
 H                 -0.87610600   -0.03037100   -0.47669100
 H                 -0.24913200    0.88071600   -2.12835300
 H                 -0.24239200   -1.11925700   -2.01755200
 N                 -6.25384400   -0.07593300    0.23921700
 H                 -6.77671600    0.73691800    0.54020300
 H                 -6.75211300   -0.87796600    0.60422500
 B                 -6.11547000   -0.13603600   -1.32479100
 H                 -5.44388100    0.85946500   -1.65964300
 H                 -7.13845600   -0.17963700   -1.96410600
 H                 -5.40943800   -1.13153800   -1.57973600
 Sr                 0.14837500   -2.10955600    0.27211500
 N                  1.62631000   -3.66512400   -1.18581400
 H                  1.95442200   -4.56297800   -0.85305900
 H                  1.37898300   -3.79721600   -2.15870200
 B                  2.64848900   -2.53649100   -0.98657900
 H                  2.15062600   -1.50546600   -1.46181800
 H                  3.77931800   -2.65420700   -1.44377300
 H                  2.77282000   -2.33306900    0.23571800
 N                 -1.64207100   -3.54343200    1.44375600
 H                 -1.69224300   -3.58781900    2.45422600
 H                 -1.87810100   -4.46974300    1.11044500
 B                 -2.55939900   -2.44837400    0.86462200
 H                 -3.76710700   -2.53665100    1.02432200
 H                 -2.35142500   -2.36666900   -0.35951700
 H                 -2.18341700   -1.37300900    1.35243100
60															
E2zSr Em06/tzvp=-784.08854606 a.u.                
 Sr                 4.09678000   -0.00812800    0.05593400
 N                  0.46306500    0.00612500    1.84534900
 H                  4.68572600    1.10023300    2.61328100
 H                 -0.38603000    0.02964100    2.41410600
 B                  1.57719000    0.00063000    2.67064500
 H                  5.34671300    1.18000300    2.26045500
 H                  2.68864600   -0.03476500    2.17963100
 H                  1.55124600    0.02705400    3.86995800
 N                  5.93086300   -0.15201800   -1.62706400
 H                  6.14441700    0.59717700   -2.27288400
 H                  6.13748200   -1.01518800   -2.11341000
 B                  6.72882000   -0.01326700   -0.28501200
 H                  6.34741000    1.05157200    0.23594700
 H                  7.93207400   -0.03616900   -0.34917400
 H                  6.32945700   -0.92754700    0.46765800
 Sr                -0.01484800    2.00006200    0.24451300
 N                 -1.82678600    3.52586000    1.31266700
 H                 -2.05710200    4.42075900    0.89880100
 H                 -1.89583500    3.65899800    2.31382200
 B                 -2.73579300    2.38970700    0.80902200
 H                 -2.35849000    1.34209400    1.35919300
 H                 -3.94479000    2.47839400    0.95520000
 H                 -2.52252900    2.23869500   -0.40914700
 N                  1.75734400    3.43740700   -0.98586700
 H                  1.68527500    3.53884800   -1.99072200
 H                  2.07628500    4.33135300   -0.63475200
 B                  2.67277100    2.27583400   -0.58262200
 H                  2.17811900    1.22733300   -1.03347500
 H                  3.84696000    2.31296800   -0.93304000
 H                  2.65463400    2.15185100    0.65496600
 Sr                -3.86687600    0.00834800   -0.23377900
 N                 -2.40571500   -0.02103700   -2.42635100
 H                 -2.60167000    0.78192400   -3.00815100
 H                 -2.60950100   -0.83523500   -2.98959200
 B                 -1.01504800   -0.02042200   -1.79567400
 H                 -1.14158500   -0.00843800   -0.54240500
 H                 -0.34951300    0.97815000   -2.07293800
 H                 -0.35562800   -1.02805100   -2.05402300
 N                 -6.36002200    0.02553800    0.13011400
 H                 -6.86009500    0.83984600    0.46398100
 H                 -6.86928900   -0.77681300    0.47869500
 B                 -6.24384700    0.01072500   -1.43603500
 H                 -5.55210300    1.00052900   -1.74879600
 H                 -7.27456800    0.01064600   -2.06386600
 H                 -5.56293300   -0.99203000   -1.73081900
 Sr                -0.03359900   -2.01405700    0.28374700
 N                  1.73562200   -3.48174000   -0.90987400
 H                  2.04082000   -4.37300900   -0.54009800
 H                  1.67930000   -3.59813500   -1.91408300
 B                  2.65734600   -2.32250900   -0.50884200
 H                  2.17869400   -1.27722000   -0.98571100
 H                  3.83492100   -2.37782300   -0.84116000
 H                  2.62005900   -2.17912300    0.72437700
 N                 -1.86435700   -3.49882400    1.37883300
 H                 -1.93502200   -3.61128500    2.38240900
 H                 -2.10443200   -4.39915000    0.98267000
 B                 -2.76042300   -2.36294300    0.85238700
 H                 -3.97046500   -2.43552800    0.99992200
 H                 -2.54542900   -2.23825900   -0.36846400
 H                 -2.37178100   -1.30879600    1.38188500
58															
E2z*Sr Em06/tzvp=-782.91377008 a.u.                
 Sr                 3.73824700   -0.06282000   -0.16657800
 N                  1.38412900    0.09876300    1.30163100
 H                  1.91304600    0.91104500    1.63384300
 B                  1.23511100   -0.70110100    2.43392300
 H                  0.68201800   -1.78581100    2.34159900
 H                  1.62325300   -0.42213100    3.52799000
 N                  6.11776700    0.26248600    0.56198300
 H                  6.59553100    1.15025900    0.46804000
 H                  6.83775200   -0.44517200    0.48512700
 B                  5.34775500    0.15935200    1.92970700
 H                  4.47378200    1.04891400    1.91007500
 H                  6.00411200    0.24664200    2.93606000
 H                  4.73259700   -0.92527100    1.91155800
 Sr                 0.13790100    2.05581000   -0.05073200
 N                 -1.44323300    3.49594300    1.41267900
 H                 -1.77009100    4.40268100    1.10262100
 H                 -1.31571900    3.57605900    2.41387100
 B                 -2.41097600    2.35817400    1.03728300
 H                 -1.91227900    1.29777000    1.44972400
 H                 -3.56954700    2.40738400    1.41845100
 H                 -2.43575900    2.26964400   -0.20599700
 N                  1.69182800    3.41665200   -1.63850900
 H                  1.48120500    3.42276600   -2.62887100
 H                  2.04522300    4.33913600   -1.41868900
 B                  2.66071300    2.29151900   -1.25059600
 H                  2.10850400    1.21879300   -1.54633700
 H                  3.79084300    2.26460200   -1.71564000
 H                  2.77633400    2.29885800   -0.01004800
 Sr                -3.71684800    0.00832800    0.13306900
 N                 -2.60843600    0.04189900   -2.25973700
 H                 -2.91889300    0.84627800   -2.78721900
 H                 -2.90223800   -0.77207500   -2.78233200
 B                 -1.12838300    0.05706400   -1.89467500
 H                 -1.02153700    0.04080600   -0.63422500
 H                 -0.54832100    1.07975600   -2.26229200
 H                 -0.50284000   -0.92490200   -2.28958300
 N                 -6.13415200    0.03822300    0.83903000
 H                 -6.56469000    0.83777800    1.28622800
 H                 -6.60784400   -0.77640000    1.20867400
 B                 -6.23686700    0.11587700   -0.72628000
 H                 -5.57332600    1.11273800   -1.07578300
 H                 -7.34468900    0.16842100   -1.20227800
 H                 -5.62662700   -0.87700300   -1.17032200
 Sr                 0.17186500   -1.97967300   -0.02872700
 N                  1.62786300   -3.48914000   -1.58669200
 H                  1.92491500   -4.41736500   -1.31495700
 H                  1.41687900   -3.53411300   -2.57561400
 B                  2.64596300   -2.39748700   -1.24415100
 H                  2.13809700   -1.31336400   -1.58241300
 H                  3.77662400   -2.43128400   -1.70745900
 H                  2.75727200   -2.36042500   -0.00227800
 N                 -1.50695400   -3.57220800    1.14153900
 H                 -1.40246400   -3.75420900    2.13181600
 H                 -1.81191300   -4.44135700    0.72263300
 B                 -2.45383000   -2.40039500    0.84781200
 H                 -3.62424100   -2.46619900    1.19701600
 H                 -2.44388700   -2.19675500   -0.37988300
 H                 -1.96446200   -1.38236700    1.37109400
60															
T2'zSr Em06/tzvp=-784.08218138 a.u.                
 Sr                 3.64062500    0.14050600   -0.27816200
 N                  1.30234100   -1.69502100    3.02990800
 H                  1.02805400   -1.47344300    3.97264300
 H                  1.75133000   -0.92319400    2.55126100
 B                  1.19422000   -2.95865500    2.49532700
 H                  1.28203600    0.03593300    0.43210400
 H                  0.71420400   -3.85581200    3.11302500
 H                  1.57710000   -3.14369700    1.36935700
 N                  5.55337200    0.53120000    1.32296400
 H                  5.79117600    1.46259200    1.64113300
 H                  6.42292400    0.01276500    1.31872700
 B                  4.47840400   -0.14549800    2.24483200
 H                  3.45283100    0.55885400    2.17077100
 H                  4.77013800   -0.31778500    3.40334400
 H                  4.18595000   -1.23467200    1.71736100
 Sr                 0.20543900    2.14770900   -0.02509100
 N                 -1.26705400    3.37476300    1.73137800
 H                 -1.62253700    4.30638300    1.55631400
 H                 -1.06139100    3.33902700    2.72192800
 B                 -2.25200600    2.27506700    1.29634000
 H                 -1.71239500    1.17817500    1.52543300
 H                 -3.37462100    2.25239800    1.77518600
 H                 -2.38094100    2.34626800    0.05803300
 N                  1.74771700    3.83930400   -1.28094800
 H                  1.58917100    4.03793400   -2.26077800
 H                  2.04693100    4.71030800   -0.86137700
 B                  2.74212400    2.68932300   -1.06714400
 H                  2.25500200    1.68846200   -1.61864200
 H                  3.90065600    2.79571900   -1.43543800
 H                  2.76982500    2.43656800    0.15615400
 Sr                -3.61744100    0.06736700    0.16602400
 N                 -2.70637800    0.40799500   -2.28691700
 H                 -3.02509300    1.28056300   -2.68489500
 H                 -3.04665200   -0.32341300   -2.89594800
 B                 -1.20831800    0.34668800   -1.99870400
 H                 -1.03572100    0.17666000   -0.76275800
 H                 -0.61468900    1.39185100   -2.28109200
 H                 -0.63440100   -0.59512100   -2.54588000
 N                 -5.96450900    0.01557000    1.08642600
 H                 -6.33875700    0.75126200    1.67231400
 H                 -6.41640000   -0.83863100    1.38753200
 B                 -6.20529400    0.30021800   -0.43901800
 H                 -5.55814600    1.33046200   -0.71404400
 H                 -7.35065800    0.42248300   -0.80085300
 H                 -5.65624800   -0.62897900   -1.06348500
 Sr                 0.20563700   -1.94802500   -0.51935900
 N                  1.74306500   -3.12759200   -2.26895200
 H                  2.08325800   -4.06833400   -2.11512100
 H                  1.53644300   -3.05759200   -3.25732600
 B                  2.71756600   -2.04481200   -1.78519700
 H                  2.19087100   -0.94464100   -2.01101000
 H                  3.86255000   -2.00846200   -2.21363500
 H                  2.79645100   -2.15143600   -0.54598300
 N                 -1.45107800   -3.65083600    0.56498900
 H                 -1.29385800   -3.98873700    1.50665200
 H                 -1.80869700   -4.43859900    0.03990700
 B                 -2.37019100   -2.42477000    0.50688300
 H                 -3.51775500   -2.50838900    0.92309100
 H                 -2.43350800   -2.05549100   -0.68034300
 H                 -1.81119100   -1.50089600    1.12814500
60															
E2'zSr Em06/tzvp=-784.08377272 a.u.                
 Sr                -3.62867400    0.44920300    0.19859700
 N                 -1.32905800   -2.46945300   -2.20663500
 H                 -0.69939600   -1.98893300   -2.83219300
 H                 -2.15915100   -1.91617100   -2.01244400
 B                 -1.29298800   -3.85454400   -2.03977500
 H                 -1.26423200    0.22449600   -0.55401400
 H                 -0.41486400   -4.48559800   -2.53736400
 H                 -2.12892900   -4.37186000   -1.36453400
 N                 -5.75061100   -0.16653600   -1.01856500
 H                 -6.51251000    0.47473200   -1.20095000
 H                 -6.17921700   -1.07706200   -0.90638800
 B                 -4.69644800   -0.15882200   -2.18016400
 H                 -4.14916500    0.95933700   -2.16889000
 H                 -5.09392500   -0.41518300   -3.28911000
 H                 -3.81283700   -0.97299000   -1.84894600
 Sr                -0.07472700    2.27049100   -0.13413800
 N                  1.49286500    3.28518300   -1.94341200
 H                  1.90548000    4.20195600   -1.82366400
 H                  1.29354800    3.19927700   -2.93223400
 B                  2.40431200    2.15715100   -1.42826900
 H                  1.80364700    1.08159100   -1.60039300
 H                  3.52988200    2.04099900   -1.88652500
 H                  2.52074400    2.29414200   -0.19418300
 N                 -1.52802000    4.07668400    1.07321300
 H                 -1.34972200    4.29577700    2.04528600
 H                 -1.78957300    4.94862400    0.63096100
 B                 -2.57854800    2.97069100    0.90305500
 H                 -2.14328100    1.96664600    1.48915800
 H                 -3.72978900    3.15220200    1.26745200
 H                 -2.62123200    2.67473700   -0.31030500
 Sr                 3.63487600   -0.04964900   -0.14909200
 N                  2.68309400    0.44855400    2.25885100
 H                  3.04193700    1.31489100    2.63570000
 H                  2.96005500   -0.27857200    2.90408800
 B                  1.19220100    0.46727100    1.92865200
 H                  1.04217800    0.25989200    0.69463800
 H                  0.66288300    1.55959500    2.15319900
 H                  0.54227600   -0.41251500    2.49283800
 N                  5.99177200   -0.26867300   -1.01749500
 H                  6.40971100    0.40821700   -1.64339800
 H                  6.41101800   -1.16016300   -1.24998300
 B                  6.21729000    0.10849400    0.49033500
 H                  5.61116900    1.18195800    0.68214200
 H                  7.36000900    0.20644000    0.86701900
 H                  5.61616700   -0.75146400    1.16376200
 Sr                -0.30264700   -1.80886000    0.47211800
 N                 -1.93926400   -2.92263200    2.17497900
 H                 -2.30738500   -3.84766900    1.99250000
 H                 -1.76904900   -2.87263600    3.17121700
 B                 -2.84401000   -1.79760300    1.66204300
 H                 -2.26594700   -0.72287100    1.90032700
 H                 -3.99695600   -1.69555600    2.05531600
 H                 -2.89368200   -1.90123200    0.41985700
 N                  1.34222200   -3.72142300   -0.23855200
 H                  1.24592600   -4.21350500   -1.11798500
 H                  1.63761300   -4.41174400    0.44004200
 B                  2.29471500   -2.52202500   -0.31469000
 H                  3.44910100   -2.68853600   -0.68270300
 H                  2.33020800   -2.00697900    0.81432800
 H                  1.78821200   -1.66428700   -1.07067600
60															
T3zSr Em06/tzvp=-784.07650632 a.u.                
 Sr                 3.63685500   -0.46123200    0.11156100
 N                  1.26455200    2.94012900   -1.85015900
 H                  1.09664300    2.74481800   -2.82474800
 H                  2.19109900    2.60907300   -1.60449900
 B                  0.76253800    4.16115300   -1.26862800
 H                  1.25826800   -0.26228000   -0.57328600
 H                  0.35986100    5.06005600   -1.93886600
 H                  1.15960600    4.39823700   -0.15723800
 N                  5.75089800    0.35817100   -0.98961800
 H                  6.54806800   -0.22403900   -1.21434100
 H                  6.13021200    1.27393000   -0.78238100
 B                  4.71832300    0.41052800   -2.17193200
 H                  4.22633600   -0.73036000   -2.27337700
 H                  5.12933400    0.77884400   -3.24419800
 H                  3.78933900    1.14837100   -1.79405900
 Sr                 0.08035600   -2.30655300   -0.15541800
 N                 -1.54976200   -3.36877600   -1.88425000
 H                 -1.94876100   -4.28600200   -1.72809300
 H                 -1.38758600   -3.30338500   -2.88137100
 B                 -2.44727200   -2.23508900   -1.36041600
 H                 -1.85728000   -1.16212600   -1.57805400
 H                 -3.58958500   -2.12968500   -1.77957700
 H                 -2.51922100   -2.34456700   -0.12009800
 N                  1.59903400   -4.16200000    0.88216300
 H                  1.47821600   -4.44403100    1.84680300
 H                  1.84048100   -5.00227900    0.37219200
 B                  2.63445500   -3.03855100    0.72416700
 H                  2.21623600   -2.06975000    1.37858400
 H                  3.80006000   -3.22910300    1.03261700
 H                  2.62366800   -2.68096100   -0.47273000
 Sr                -3.60939300    0.01344300   -0.11045000
 N                 -2.65074200   -0.44812300    2.28992900
 H                 -3.01267400   -1.31645200    2.65972300
 H                 -2.90020100    0.26940000    2.95649400
 B                 -1.16741400   -0.48030200    1.92289200
 H                 -1.04849900   -0.28266700    0.68304100
 H                 -0.63495400   -1.57336600    2.13898200
 H                 -0.50761100    0.40044800    2.46608900
 N                 -5.95732900    0.29816200   -0.98344700
 H                 -6.40459700   -0.38828800   -1.57793400
 H                 -6.34129300    1.19460000   -1.25460700
 B                 -6.19250400   -0.00197600    0.53992000
 H                 -5.63351000   -1.09188100    0.77738900
 H                 -7.33628100   -0.03249400    0.92402200
 H                 -5.55066200    0.85935600    1.17344400
 Sr                 0.34640400    1.75722700    0.41707800
 N                  1.83483200    2.69129500    2.34507000
 H                  2.19214900    3.63703400    2.29928600
 H                  1.60016600    2.51483300    3.31343000
 B                  2.79485300    1.64618200    1.76709500
 H                  2.22593900    0.54657600    1.86041200
 H                  3.92593400    1.52307200    2.21089300
 H                  2.91327400    1.87837300    0.54470900
 N                 -1.33656000    3.71359100   -0.73107900
 H                 -1.54955700    4.05547700   -1.66045900
 H                 -1.57118500    4.48507500   -0.11508500
 B                 -2.21547400    2.46884900   -0.45374600
 H                 -3.39875800    2.57422000   -0.73458900
 H                 -2.14368300    2.16309900    0.74322800
 H                 -1.75138900    1.51809900   -1.10409700
60															
E3zSr Em06/tzvp=-784.10153144 a.u.                
 Sr                -3.73422900    0.30025400   -0.02657500
 N                 -0.41416900   -3.23444900   -1.58829900
 H                 -0.07281100   -2.87315500   -2.47137900
 H                 -1.32847600   -3.62022200   -1.79433400
 B                  0.50450400   -4.28348100   -0.92709800
 H                 -1.29145500    0.17504500   -0.53884800
 H                  0.40406500   -5.41422800   -1.34621100
 H                  0.31995300   -4.27709200    0.29681300
 N                 -5.83774100   -0.33414400   -1.25560400
 H                 -6.62186800    0.28562800   -1.41664400
 H                 -6.23322800   -1.26356500   -1.18448900
 B                 -4.77590100   -0.24328800   -2.41282700
 H                 -4.28454100    0.90181700   -2.35711000
 H                 -5.16673800   -0.46921300   -3.53135400
 H                 -3.85659600   -1.02711100   -2.11290900
 Sr                -0.23754100    2.26086400   -0.06070300
 N                  1.29078700    3.46688300   -1.78976600
 H                  1.62674200    4.40696800   -1.62239600
 H                  1.11149000    3.40782100   -2.78427300
 B                  2.26895500    2.38947500   -1.30174700
 H                  1.75137400    1.28136100   -1.53208100
 H                  3.41140200    2.36765600   -1.73401200
 H                  2.35148800    2.47867000   -0.05914900
 N                 -1.82451700    4.00899900    1.04277200
 H                 -1.74111900    4.23925800    2.02491400
 H                 -2.07790700    4.86920200    0.57339000
 B                 -2.82119700    2.86655500    0.78933000
 H                 -2.39473700    1.87336600    1.40052900
 H                 -4.00004800    3.00833600    1.06803300
 H                 -2.76099000    2.57984600   -0.42495200
 Sr                 3.58688000    0.23082400   -0.10493400
 N                  2.64049700    0.46783900    2.32716500
 H                  2.95242000    1.32482700    2.76302100
 H                  2.93574300   -0.28195600    2.93754100
 B                  1.15447500    0.44225900    1.96846700
 H                  1.03543000    0.24078500    0.72785900
 H                  0.58902000    1.51519400    2.19171400
 H                  0.52564400   -0.45589600    2.52267100
 N                  5.93039900    0.15568300   -1.03061100
 H                  6.30049900    0.89403600   -1.61604700
 H                  6.39090900   -0.69442700   -1.32998400
 B                  6.16997500    0.44092900    0.49497400
 H                  5.51927100    1.47009100    0.77026600
 H                  7.31366800    0.56868600    0.85748200
 H                  5.62194100   -0.48881800    1.11885800
 Sr                -0.38622700   -1.81903900    0.54167400
 N                 -2.05132400   -2.89788100    2.23370200
 H                 -2.36163800   -3.84909000    2.08312000
 H                 -1.93949300   -2.78585500    3.23288500
 B                 -2.96358100   -1.84035600    1.60659500
 H                 -2.42327100   -0.73719100    1.80381300
 H                 -4.13511900   -1.74479200    1.94057200
 H                 -2.94916000   -2.01904300    0.37049500
 N                  2.02888000   -3.81082200   -1.12082200
 H                  2.26787100   -3.88139600   -2.10687700
 H                  2.60014400   -4.51758700   -0.66696100
 B                  2.44602500   -2.39899500   -0.57561900
 H                  3.64309900   -2.21863200   -0.72348100
 H                  2.18959400   -2.33369800    0.62387400
 H                  1.82386100   -1.52619700   -1.17406200
60															
T4zSr Em06/tzvp=-784.04603072 a.u.                
 B                 -1.04676100   -2.11241500   -2.31087600
 N                 -2.19473700   -1.14717000   -1.73413300
 H                 -0.09858600    0.90038900   -1.58298100
 H                 -3.06935600   -1.60111700   -1.99769000
 Sr                -0.58273900   -1.77367500    0.33741600
 Sr                 0.58917800    2.37960800    0.05501300
 H                 -5.40615300   -0.96013000   -1.53361300
 H                 -2.17326300   -0.30730100   -2.31168500
 Sr                -3.88660700    0.09492300    0.10178500
 H                 -3.24870300   -2.25268700    0.66015200
 H                 -2.63509500    2.36428100   -0.34168900
 B                  6.21430000   -1.04557200    0.83023900
 N                  6.21325600   -0.96670100   -0.73867500
 H                  7.26640600   -1.29346500    1.36613500
 H                  5.36418100   -1.90286000    1.14328200
 H                  6.82701100   -0.23677000   -1.07845900
 H                  5.77063300    0.04414400    1.23913600
 H                  1.01745400    0.09194800    0.66667000
 H                  6.54343600   -1.82451200   -1.16267400
 B                  1.61287400   -2.04537900   -1.72646300
 B                  3.24310800    2.19545400   -0.73780500
 N                  0.31004500   -1.33688600   -2.20746200
 N                  2.63235100    3.58888100   -0.98093700
 H                  2.59451900   -1.40495800   -2.10983600
 H                  2.54995700    1.37338100   -1.35802200
 H                  1.71461200   -3.19564800   -2.08557800
 H                  3.10427600    1.92295200    0.46949100
 H                  0.10640400    0.00445900   -1.77102100
 H                  3.13890200    4.32164300   -0.49959900
 Sr                 3.80475800   -0.50373300   -0.18653900
 H                  1.67929100   -2.06129800   -0.46038100
 H                  4.41263100    1.99524500   -1.02247800
 H                  0.51608300   -1.02902800   -3.15201800
 H                  2.64531800    3.84436400   -1.96076700
 H                 -4.76613600    0.84963000   -2.06879400
 H                 -7.06690200    0.29307300   -0.00787700
 B                 -5.78701800    0.20887400   -1.74711000
 N                 -6.25396800    0.78302100   -0.36044300
 H                 -6.58715800    0.22483400   -2.64681200
 H                 -6.53008600    1.75450500   -0.43150100
 H                 -2.39582800   -0.87519300    1.83423600
 H                 -3.25007600    2.02316300    1.53974000
 H                 -2.14517800   -3.97266100    2.14512000
 H                 -1.31418800    3.50620600    2.25862900
 B                 -2.93094100   -2.00473600    1.83390400
 B                 -2.27152400    2.24883300    0.83005600
 N                 -1.83314900   -3.01319900    2.22637200
 N                 -1.42066900    3.45997800    1.25145700
 H                 -3.94183800   -1.91520900    2.50146400
 H                 -1.57196400    1.21225200    0.87414200
 H                 -1.52578000   -2.89782500    3.18438700
 H                 -1.85050500    4.33542700    0.98119900
 H                  0.98325400    1.25687500    2.27843800
 H                  2.74636600   -1.16654300    2.75477900
 B                  1.22905900    0.10345500    1.91352400
 N                  2.66623000   -0.33419500    2.18706900
 H                  0.39434400   -0.65073900    2.40435000
 H                  3.23167700    0.36665600    2.64969300
 H                 -1.02541500   -3.10796100   -1.56205100
 H                 -1.28996800   -2.49888000   -3.42722300
60															
E4zSr Em06/tzvp=-784.06958999 a.u.                
 B                  0.82322800   -0.67724400    2.60185900
 N                  2.05986500   -0.13801700    1.74026600
 H                  0.28582800    3.09783200    2.42344200
 H                  2.88195200   -0.51446300    2.21790600
 Sr                 0.43751000   -2.00891700    0.24112100
 Sr                -0.33128300    1.81404600   -0.00662500
 H                  5.25562400   -0.59115400    1.53471500
 H                  2.14986600    0.86192000    1.92203800
 Sr                 3.82657500    0.07625900   -0.35919400
 H                  3.08032900   -2.29105900    0.08396700
 H                  2.35616600    2.28943400    0.03641500
 B                 -6.27012000   -1.02983800   -0.85924100
 N                 -6.26741600   -0.57672000    0.64482400
 H                 -7.32842900   -1.36918400   -1.32833600
 H                 -5.44431800   -1.96054400   -0.95230100
 H                 -6.86594100    0.22558200    0.79658700
 H                 -5.79435500   -0.08262900   -1.51441800
 H                 -1.05539800   -0.32266700   -0.67708400
 H                 -6.61585900   -1.30018000    1.26106000
 B                 -1.70256300   -1.29120300    1.95148300
 B                 -3.01720500    2.37995600    0.29012100
 N                 -0.51488500   -0.25943600    1.90483200
 N                 -2.13072000    3.62803400    0.44017800
 H                 -2.76295600   -0.75475900    2.25125000
 H                 -2.65551700    1.57806100    1.16547800
 H                 -1.49383300   -2.23747300    2.68292900
 H                 -2.73948700    1.85063600   -0.80500500
 H                  0.42052900    2.40572300    2.68746600
 H                 -2.30640900    4.32950700   -0.26815500
 Sr                -3.84762600   -0.31832600    0.00479800
 H                 -1.90235300   -1.80407000    0.80329300
 H                 -4.23069800    2.47384100    0.34422700
 H                 -0.87526600    0.51213300    2.45760100
 H                 -2.26431000    4.08963300    1.33097500
 H                  4.96960000    1.37690200    1.39860100
 H                  6.99142100   -0.27486900   -0.34347100
 B                  5.84166800    0.48933500    1.31882400
 N                  6.30418700    0.45124800   -0.18312400
 H                  6.69274600    0.66878300    2.15201300
 H                  6.75207900    1.31695000   -0.45712300
 H                  2.18437200   -1.41135800   -1.46548200
 H                  3.31594100    2.19712700   -1.70880900
 H                  2.26683300   -4.48913000   -0.94040400
 H                  0.94074400    3.10086300   -2.64545600
 B                  2.81986600   -2.43003500   -1.12280500
 B                  2.20166000    2.17440100   -1.19081700
 N                  1.85872700   -3.61876900   -1.25705300
 N                  1.14966700    3.17811600   -1.65793400
 H                  3.87330900   -2.40956300   -1.73984100
 H                  1.73779500    1.03195400   -1.37171800
 H                  1.56457900   -3.77563600   -2.21335000
 H                  1.40802400    4.14163600   -1.49092500
 H                 -0.67446200    0.57841700   -2.39156500
 H                 -2.76860900   -1.63590600   -2.66924100
 B                 -1.12561500   -0.46018300   -1.91584300
 N                 -2.59432700   -0.71764400   -2.28318300
 H                 -0.37548000   -1.40025600   -2.18266200
 H                 -2.95659800   -0.06466600   -2.96599700
 H                  0.94817400   -1.91528400    2.57005900
 H                  0.88738400   -0.32206800    3.75795700
58															
E4z*Sr Em06/tzvp=-782.91117935 a.u.                
 B                  1.01030600   -1.04156000    2.44665800
 N                  2.52476700   -0.75489800    2.23668300
 H                  3.06794100   -1.58084000    2.47342000
 Sr                -0.25649600   -2.02089400   -0.00356700
 Sr                -0.36918000    2.03994000   -0.15820900
 H                  5.44935400   -1.33902400    0.98776700
 H                  2.83919000   -0.06854700    2.91803700
 Sr                 3.58514200   -0.07412600   -0.07252500
 H                  2.42266400   -2.33843800   -0.16156100
 H                  2.17741600    2.06961700    0.58898300
 B                 -3.86007700   -2.79114600   -0.11668500
 N                 -4.54082100   -2.16291300    1.14032900
 H                 -3.79013400   -3.99572500   -0.16633300
 H                 -2.69454600   -2.33091800   -0.16879200
 H                 -5.50631300   -2.46040200    1.20645500
 H                 -4.42352200   -2.33105500   -1.11058400
 H                 -1.44789600   -0.07090200   -0.79458200
 H                 -4.10639400   -2.44910800    2.01005400
 B                 -1.33268500    0.03549300    2.01507300
 B                 -3.24154900    2.99945400    0.01934900
 N                  0.15830800   -0.00265700    1.59097000
 N                 -2.11569500    3.58453600    0.91831000
 H                 -1.94018800    0.95330100    1.42058700
 H                 -4.08585800    2.37385300    0.67772000
 H                 -1.55567200    0.18234300    3.19386900
 H                 -2.74144000    2.16813000   -0.78482200
 H                 -2.07620600    4.59279800    0.85860900
 Sr                -3.73660600   -0.01694100    0.05008600
 H                 -1.89008900   -1.02137300    1.65442100
 H                 -3.78678600    3.83217500   -0.66334400
 H                  0.61788000    0.84541700    1.92528700
 H                 -2.24603300    3.36594100    1.89829400
 H                  5.46930300    0.61719700    1.36792600
 H                  6.46539500   -0.72179900   -1.29202700
 B                  6.10105200   -0.29443200    0.79529100
 N                  6.01801100    0.00226300   -0.74430200
 H                  7.20325100   -0.39604500    1.27674200
 H                  6.48575000    0.86571800   -0.98994900
 H                  1.56012900   -1.02107200   -1.37373900
 H                  3.57900900    2.46041400   -0.76924900
 H                  1.55364700   -4.13383500   -1.73715200
 H                  1.61489100    3.97884800   -1.83798300
 B                  2.15828300   -2.11919900   -1.35112100
 B                  2.37013400    2.41242800   -0.59207800
 N                  1.17243600   -3.19990200   -1.81542100
 N                  1.52633100    3.66384500   -0.88004100
 H                  3.20724500   -1.95346800   -1.95716200
 H                  1.92098000    1.48470900   -1.29061000
 H                  0.88613000   -3.08756800   -2.78015800
 H                  1.78677200    4.45366000   -0.30310100
 H                 -0.87412100    0.87991400   -2.42399400
 H                 -3.32723000   -0.83472300   -2.95521800
 B                 -1.53027700   -0.09104000   -2.05657800
 N                 -3.01364200   -0.02226200   -2.44133100
 H                 -0.97818900   -1.12588400   -2.39490300
 H                 -3.23772200    0.79026600   -2.99926700
 H                  0.78347200   -2.20888100    2.04990300
 H                  0.66544700   -1.01400500    3.61069500
60															
T1ySr Em06/tzvp=-784.07026171 a.u.                
 Sr                -3.85693200    0.21851800    0.02525800
 N                 -2.74447200   -0.24185600   -2.32270600
 H                 -2.95039300    0.48167700   -2.99693000
 H                 -3.13399900   -1.09701200   -2.69610200
 B                 -1.28060800   -0.33082500   -1.91028100
 H                 -1.19848900   -0.20728200   -0.65605000
 H                 -0.59087700    0.57662000   -2.37566400
 H                 -0.74865600   -1.41256200   -2.17253400
 N                 -6.28969300    0.42416200    0.68217800
 H                 -6.74496300    1.29373500    0.93011100
 H                 -6.75677800   -0.29374700    1.22229300
 B                 -6.38576700    0.13979300   -0.86183800
 H                 -5.71559600    1.02349000   -1.42893200
 H                 -7.49453300    0.09193900   -1.33790600
 H                 -5.78700900   -0.93328500   -1.06425200
 Sr                -0.12857300    1.95233400   -0.27842300
 N                  1.60577600    3.26317800   -1.70119500
 H                  1.93437600    4.19217700   -1.46771100
 H                  1.51744700    3.24993300   -2.71000300
 B                  2.52342200    2.14146400   -1.18423700
 H                  2.01521500    1.06454500   -1.53870500
 H                  3.70003600    2.13062700   -1.51129300
 H                  2.48662600    2.14243600    0.06301500
 N                  0.54858300    3.92550700    1.71561700
 B                 -0.44995400    4.87170100    1.44544700
 H                 -2.37510500    2.10238200    0.22498200
 Sr                 3.68401400   -0.22075600   -0.12818700
 N                  2.46725500    0.06422900    2.19051200
 H                  2.74468600    0.94739300    2.59758200
 H                  2.75746900   -0.65006500    2.84423900
 B                  1.00293700   -0.02620600    1.76711700
 H                  0.93961100   -0.12593600    0.50946800
 H                  0.32660800    0.96158100    2.05445700
 H                  0.44143800   -1.02337200    2.21553700
 N                  6.13975000   -0.27400400   -0.67878200
 H                  6.61015200    0.48817400   -1.15052500
 H                  6.62232900   -1.11729300   -0.96266200
 B                  6.14723500   -0.09184000    0.88105100
 H                  5.48133000    0.93544900    1.12091200
 H                  7.22408800   -0.02212300    1.42116600
 H                  5.49296500   -1.04391800    1.35148500
 Sr                -0.21513900   -2.28986700    0.14716700
 N                 -1.95576000   -3.30749900    1.75839000
 H                 -2.39817100   -4.20455500    1.60150100
 H                 -1.80742400   -3.24142000    2.75791300
 B                 -2.79347000   -2.13159600    1.21869300
 H                 -2.18615500   -1.08497300    1.49545200
 H                 -3.95128600   -2.01141500    1.58542800
 H                 -2.80566900   -2.20498600   -0.02660300
 N                  1.47518500   -3.84134000   -1.05364800
 H                  1.38034300   -4.01281400   -2.04706200
 H                  1.79945800   -4.71147200   -0.65029900
 B                  2.41557400   -2.65988900   -0.75617300
 H                  3.59595400   -2.74632500   -1.06267100
 H                  2.37143600   -2.42274600    0.46705000
 H                  1.94275600   -1.66002600   -1.31897700
 H                 -0.29271800    5.60625600    0.52136600
 H                 -1.43296400    4.88256100    2.10798500
 H                  0.52119700    3.34037900    2.53875400
 H                  1.47403300    3.97765000    1.31178900
60															
E1ySr Em06/tzvp=-784.07452049 a.u.                
 Sr                -3.82599100    0.09577200    0.05563800
 N                 -2.72784600   -0.21700600   -2.32343700
 H                 -2.94887500    0.52709700   -2.96991300
 H                 -3.09923100   -1.06474800   -2.73094200
 B                 -1.26102500   -0.29509000   -1.91675400
 H                 -1.17869800   -0.21405600   -0.65917100
 H                 -0.58884200    0.63982500   -2.35375200
 H                 -0.70999400   -1.35535500   -2.21945500
 N                 -6.24510200    0.28128300    0.76406400
 H                 -6.69071600    1.13706600    1.07061700
 H                 -6.71014900   -0.46485900    1.26640800
 B                 -6.36679400    0.09265000   -0.79297300
 H                 -5.69876900    1.00536000   -1.31504400
 H                 -7.48267200    0.08035100   -1.25356700
 H                 -5.77845300   -0.96977600   -1.07013100
 Sr                -0.11310600    1.94488900   -0.23277300
 N                  1.65145400    3.46658300   -1.37850100
 H                  1.94558000    4.34893000   -0.97771000
 H                  1.63274200    3.60908300   -2.38069700
 B                  2.55200100    2.29318600   -0.95844500
 H                  2.08010500    1.25869300   -1.46774900
 H                  3.74438200    2.32666800   -1.22191500
 H                  2.44387700    2.15063300    0.27413700
 N                 -0.71205300    3.98432200    1.65157000
 B                 -0.42788000    5.01213900    0.75211900
 H                 -2.37665400    1.99160100    0.41416200
 Sr                 3.72060100   -0.12778400   -0.06751600
 N                  2.45517300    0.00702200    2.23455800
 H                  2.71244400    0.86576300    2.70174600
 H                  2.73588700   -0.74593400    2.84758400
 B                  1.00392700   -0.06002300    1.77188200
 H                  0.96929000   -0.13196300    0.50867400
 H                  0.33718400    0.93503900    2.06276500
 H                  0.41724400   -1.06114600    2.18028900
 N                  6.18279600   -0.18061700   -0.59055900
 H                  6.68139000    0.61238200   -0.97426200
 H                  6.64722500   -1.00374900   -0.95317000
 B                  6.16954100   -0.15891000    0.97998100
 H                  5.52752000    0.85648300    1.31405900
 H                  7.23912900   -0.17587700    1.53855200
 H                  5.48286900   -1.13549300    1.34198700
 Sr                -0.13252700   -2.30307300    0.06289700
 N                 -1.85553500   -3.46505800    1.59675100
 H                 -2.26587400   -4.36580000    1.38388700
 H                 -1.71721800   -3.45251100    2.59982100
 B                 -2.72667000   -2.28800800    1.11831400
 H                 -2.15305100   -1.24110100    1.45807000
 H                 -3.88967500   -2.22212400    1.48346400
 H                 -2.73138600   -2.29058300   -0.12917900
 N                  1.59037800   -3.73559800   -1.22750200
 H                  1.49870400   -3.84831800   -2.22959000
 H                  1.93874700   -4.61981400   -0.87848800
 B                  2.50181600   -2.55078300   -0.85867800
 H                  3.68477800   -2.59445800   -1.16076400
 H                  2.44533600   -2.38464800    0.37644100
 H                  2.00873600   -1.53132100   -1.36645600
 H                  0.47801400    5.75364800    0.95943500
 H                 -1.08126300    5.07505200   -0.24485300
 H                 -1.56138600    3.42169500    1.57285800
 H                 -0.24883500    3.89336100    2.54268900
60															
T1'ySr Em06/tzvp=-784.07400153 a.u.                
 Sr                -3.80658700   -0.04244400    0.11247000
 N                 -2.68298700   -0.10307500   -2.27185400
 H                 -2.93263000    0.69969800   -2.83229000
 H                 -3.01036500   -0.91496900   -2.77762700
 B                 -1.21778100   -0.15841100   -1.85668500
 H                 -1.14582600   -0.18861300   -0.59566300
 H                 -0.58162100    0.83990400   -2.20038700
 H                 -0.62288800   -1.16417100   -2.24871200
 N                 -6.23120300    0.03888100    0.82665200
 H                 -6.69092400    0.85528900    1.21005500
 H                 -6.68551500   -0.75794400    1.25561400
 B                 -6.34556900   -0.00574600   -0.74158000
 H                 -5.69318000    0.96358000   -1.17366700
 H                 -7.45985100    0.00401600   -1.20614800
 H                 -5.73674900   -1.02705000   -1.11391800
 Sr                -0.13943800    1.95385100    0.01448300
 N                  1.57866300    3.54650500   -1.11125400
 H                  1.87968300    4.41768300   -0.69222400
 H                  1.51217000    3.72455900   -2.10583200
 B                  2.50602700    2.36730400   -0.77538100
 H                  2.03487700    1.35319800   -1.32078000
 H                  3.68996800    2.43416100   -1.07018600
 H                  2.43870800    2.16128400    0.45136700
 N                 -1.26902700    4.33743100    1.17825600
 B                 -1.02015700    4.99358400   -0.02755900
 H                 -2.42342700    1.85841400    0.61495900
 Sr                 3.75185100   -0.05668900   -0.03051800
 N                  2.50443100   -0.12411500    2.28720600
 H                  2.74774400    0.69802800    2.82281800
 H                  2.80164200   -0.91875600    2.83659600
 B                  1.05085800   -0.18043000    1.82951700
 H                  1.00896000   -0.15463200    0.56597400
 H                  0.37163600    0.77930400    2.20341500
 H                  0.48059100   -1.21821600    2.16338700
 N                  6.20774900    0.00335400   -0.58293100
 H                  6.67287500    0.83359800   -0.92791800
 H                  6.69569300   -0.78148600   -0.99599200
 B                  6.21455700   -0.06230400    0.98632900
 H                  5.54182600    0.90951600    1.38406800
 H                  7.29143500   -0.07161700    1.53101100
 H                  5.56763800   -1.08141200    1.30099400
 Sr                -0.04368900   -2.30679500   -0.04982400
 N                 -1.73320100   -3.65242700    1.36772400
 H                 -2.11050400   -4.54485600    1.07416900
 H                 -1.60196500   -3.72127900    2.36941700
 B                 -2.63852000   -2.46794400    0.98209900
 H                 -2.09952600   -1.43533700    1.41153800
 H                 -3.80507900   -2.46759700    1.34225300
 H                 -2.63651700   -2.36632100   -0.26159200
 N                  1.70304600   -3.62655800   -1.42573400
 H                  1.61829300   -3.67727800   -2.43343900
 H                  2.06343600   -4.52549100   -1.13075400
 B                  2.59205700   -2.45261300   -0.97668100
 H                  3.77492200   -2.45082400   -1.28178600
 H                  2.53377100   -2.37240200    0.26664800
 H                  2.07707200   -1.41130200   -1.41366200
 H                 -0.35474900    5.97741000   -0.05900000
 H                 -1.46804900    4.50608700   -1.02455100
 H                 -1.97064100    3.59499500    1.24470000
 H                 -0.98382700    4.71257800    2.06916600
60															
E1'ySr Em06/tzvp=-784.07505093 a.u.                
 Sr                 3.74736100   -0.42899500   -0.16544700
 N                  2.61686800   -0.09229300    2.18970600
 H                  2.93321100    0.81077900    2.52051500
 H                  2.85534500   -0.75618200    2.91275000
 B                  1.15029100   -0.13429500    1.76794600
 H                  1.08918300   -0.29117600    0.51753400
 H                  0.52790600    0.90199500    2.00267600
 H                  0.53692300   -1.08227700    2.25790800
 N                  6.08951200    0.10472400   -0.95595000
 H                  6.26690100    0.83093300   -1.63890100
 H                  6.82044900   -0.58216000   -1.09319400
 B                  6.09806100    0.67417600    0.51045900
 H                  5.16212600    1.49260300    0.58268600
 H                  7.12620200    1.18229900    0.88865400
 H                  5.78714700   -0.27035600    1.26055500
 Sr                 0.29868400    1.87267300   -0.31526600
 N                 -1.23635900    3.71034800    0.69177000
 H                 -1.46212100    4.57467000    0.21579000
 H                 -1.12324100    3.95122400    1.66903300
 B                 -2.28189000    2.60553600    0.46809100
 H                 -1.90602300    1.60698000    1.10491700
 H                 -3.45011400    2.81848700    0.75676400
 H                 -2.25233600    2.27827200   -0.73443300
 N                  2.39047300    4.08676800   -0.42283700
 B                  1.96426200    4.21361900    0.89090800
 H                  2.48082300    1.37661700   -1.01641900
 Sr                -3.76050100    0.24374700   -0.00333100
 N                 -2.59312100   -0.19231300   -2.31817400
 H                 -2.77413600    0.57727900   -2.94811900
 H                 -2.97407200   -1.01690800   -2.76160700
 B                 -1.13808700   -0.32463100   -1.87838800
 H                 -1.06427700   -0.17443400   -0.62540200
 H                 -0.39495900    0.53060400   -2.36051600
 H                 -0.66109600   -1.43549500   -2.11293800
 N                 -6.18372900    0.59539900    0.58693900
 H                 -6.55691800    1.49728500    0.85526600
 H                 -6.73229400   -0.09326300    1.08639000
 B                 -6.24167600    0.37609300   -0.96726900
 H                 -5.48919800    1.23200000   -1.47367100
 H                 -7.32959200    0.42094600   -1.48804200
 H                 -5.70637000   -0.72836000   -1.18919700
 Sr                -0.19591500   -2.34427600    0.18463700
 N                  1.36969700   -3.98362600   -1.06424400
 H                  1.65654800   -4.87317900   -0.67542500
 H                  1.23593400   -4.14229700   -2.05532900
 B                  2.37990200   -2.85416200   -0.78834100
 H                  1.94028700   -1.82703700   -1.32620000
 H                  3.54192300   -2.99911900   -1.13806100
 H                  2.38516600   -2.62879500    0.43769200
 N                 -2.02213500   -3.35717400    1.71126600
 H                 -1.91731900   -3.31611800    2.71753600
 H                 -2.47239400   -4.24219200    1.51388500
 B                 -2.80984600   -2.15353100    1.16109600
 H                 -3.97896700   -2.00921600    1.48405000
 H                 -2.77634800   -2.20320100   -0.08453000
 H                 -2.18878300   -1.12852400    1.48304500
 H                  1.67917700    5.26746800    1.35820100
 H                  1.84771600    3.20363900    1.53480000
 H                  2.76739500    3.20903200   -0.78867700
 H                  2.54078600    4.88065300   -1.02437800
60															
T2ySr Em06/tzvp=-784.05444320 a.u.                
 Sr                -3.80015700   -0.46493000    0.08932400
 N                 -2.67313700   -0.00597900   -2.22840200
 H                 -2.98956500    0.91375600   -2.51298900
 H                 -2.87408100   -0.62157200   -3.00391900
 B                 -1.21151000   -0.04700700   -1.77933600
 H                 -1.17244700   -0.15183800   -0.52152000
 H                 -0.56358900    0.96167200   -2.05746300
 H                 -0.61457200   -1.02655200   -2.22394400
 N                 -6.04198700    0.15532300    1.05544800
 H                 -6.14588600    0.90596200    1.72704600
 H                 -6.77732400   -0.50643100    1.27055600
 B                 -6.14765000    0.68563700   -0.42101900
 H                 -5.19525500    1.47228500   -0.58264100
 H                 -7.18398000    1.21280600   -0.73969000
 H                 -5.91704100   -0.28815000   -1.16629700
 Sr                -0.20791900    2.05722600    0.16175000
 N                  1.44645500    3.66518200   -0.99770000
 H                  1.69756100    4.55549200   -0.58750400
 H                  1.35487400    3.82652500   -1.99256100
 B                  2.42454300    2.53395700   -0.65978000
 H                  2.01807100    1.50984000   -1.23234900
 H                  3.61344300    2.66686300   -0.91601000
 H                  2.34243000    2.29722200    0.56366100
 N                 -2.16067900    3.58843500    0.85683700
 B                 -2.37354100    4.01040700   -0.44096700
 H                 -2.49228300    1.30294200    1.13118800
 Sr                 3.79891300    0.17833600    0.01654800
 N                  2.52497600   -0.08519800    2.30511300
 H                  2.72126500    0.71028100    2.89747900
 H                  2.85774300   -0.89771300    2.80609000
 B                  1.07581300   -0.18199500    1.83535000
 H                  1.03399500   -0.08290600    0.57696800
 H                  0.35377400    0.71860000    2.26426500
 H                  0.55308900   -1.26436400    2.10833900
 N                  6.25850400    0.37315400   -0.48871000
 H                  6.68985000    1.24013800   -0.78359700
 H                  6.78875100   -0.36659600   -0.93172300
 B                  6.24408500    0.22840600    1.07512700
 H                  5.51823900    1.14561800    1.50840800
 H                  7.31144500    0.24419200    1.63812000
 H                  5.64293400   -0.83504500    1.32692600
 Sr                 0.15038200   -2.25193600   -0.15997200
 N                 -1.39772200   -3.91595600    1.08939800
 H                 -1.64821100   -4.81738700    0.70316500
 H                 -1.27502800   -4.06030200    2.08395300
 B                 -2.42550300   -2.81807300    0.78059800
 H                 -2.02093500   -1.77304900    1.31429100
 H                 -3.59379400   -2.97842100    1.10505300
 H                 -2.41156700   -2.60542300   -0.44911900
 N                  1.95613800   -3.42234400   -1.58865900
 H                  1.88710400   -3.43454200   -2.59865900
 H                  2.35809100   -4.31365000   -1.32603900
 B                  2.77694800   -2.22453300   -1.07636900
 H                  3.95878500   -2.14133200   -1.37013100
 H                  2.70573900   -2.21033600    0.16910200
 H                  2.20540200   -1.19311900   -1.46489300
 H                 -2.76762100    5.08203700   -0.78698300
 H                 -2.08105800    3.20848000   -1.32058700
 H                 -2.44478300    2.26664000    1.08284700
 H                 -2.41366800    4.21464200    1.60916000
60															
E2ySr Em06/tzvp=-784.08799922 a.u.                
 Sr                -3.68042000   -0.16150900    0.08999500
 N                 -2.61082700    0.08097100   -2.31376800
 H                 -2.87861700    0.99899700   -2.64898800
 H                 -2.88198100   -0.56862400   -3.03854600
 B                 -1.14213500   -0.01276600   -1.90607800
 H                 -1.07694400   -0.09067100   -0.64614900
 H                 -0.46186000    0.96621800   -2.21979000
 H                 -0.58886400   -1.02152900   -2.33765100
 N                 -5.87327100    0.58486800    1.11072100
 H                 -6.06018600    1.56157400    1.30349900
 H                 -6.40709900    0.06323500    1.79474000
 B                 -6.27695000    0.21870000   -0.36434000
 H                 -5.56533000    0.92341500   -1.10829900
 H                 -7.43877400    0.34392300   -0.66446100
 H                 -5.91558800   -0.95879200   -0.55781100
 Sr                -0.15791400    2.08602000   -0.02748000
 N                  1.56985300    3.79500900   -0.92582200
 H                  1.80957900    4.64980100   -0.44008800
 H                  1.57483600    4.02509100   -1.91148100
 B                  2.51387000    2.62856900   -0.58845700
 H                  2.13998400    1.64351100   -1.24880800
 H                  3.71690700    2.76228600   -0.76178300
 H                  2.34822400    2.32480600    0.60670200
 N                 -2.49852800    2.20990800    0.83325700
 B                 -2.90327900    3.08663800   -0.16167100
 H                 -3.21809100   -0.17824300    3.25384200
 Sr                 3.80991600    0.20636100    0.06211700
 N                  2.45618300    0.00282400    2.30485000
 H                  2.62489000    0.80185000    2.90056700
 H                  2.76857100   -0.80753700    2.82213800
 B                  1.03100700   -0.10020800    1.76942100
 H                  1.04629200   -0.02118400    0.50623100
 H                  0.29247400    0.81028900    2.14658100
 H                  0.49618800   -1.17780200    2.03542400
 N                  6.28945700    0.33452800   -0.34877000
 H                  6.76170900    1.19094700   -0.60983400
 H                  6.81065300   -0.41499600   -0.78621000
 B                  6.21066000    0.16254200    1.21052400
 H                  5.50214800    1.09736500    1.63300500
 H                  7.25534100    0.12759500    1.81305000
 H                  5.56236700   -0.88265700    1.41915000
 Sr                 0.14010900   -2.21457000   -0.20177300
 N                 -1.51256200   -3.80909700    0.99594700
 H                 -1.81842100   -4.68311900    0.58707300
 H                 -1.41866100   -3.98146400    1.98917700
 B                 -2.46432600   -2.64099700    0.68979300
 H                 -1.96119500   -1.62198600    1.19942100
 H                 -3.62607500   -2.69404700    1.06732600
 H                 -2.47170400   -2.44750100   -0.53683900
 N                  1.98697600   -3.41035000   -1.55611100
 H                  1.93930600   -3.44523000   -2.56674600
 H                  2.38438100   -4.29476100   -1.26503900
 B                  2.79369300   -2.19934200   -1.05478900
 H                  3.98145700   -2.11957200   -1.32525700
 H                  2.69629700   -2.15401800    0.18942500
 H                  2.22956000   -1.17373000   -1.47440200
 H                 -3.83407300    3.83713300   -0.13086000
 H                 -2.21545800    3.11252600   -1.18519200
 H                 -2.76441200    0.15744000    2.76737900
 H                 -3.04576200    2.28368600    1.68671100
58															
E2y*Sr Em06/tzvp=-782.91503667 a.u.                
 Sr                -3.69813800    0.16619200   -0.07313700
 N                 -2.60227700   -0.04741800    2.30415900
 H                 -2.86814500   -0.93144400    2.71817000
 H                 -2.86297100    0.66804400    2.96805300
 B                 -1.14984300    0.02161000    1.84352600
 H                 -1.12206400    0.11816900    0.58099800
 H                 -0.49063700   -0.98045200    2.11682100
 H                 -0.55433600    1.01281000    2.26303700
 N                 -5.93606700   -0.51441600   -1.02465100
 H                 -6.13560600   -1.46583500   -1.30972300
 H                 -6.51453500    0.07478200   -1.61052300
 B                 -6.25501400   -0.30763900    0.50247700
 H                 -5.49259800   -1.06653700    1.12742300
 H                 -7.39702500   -0.48253400    0.84869800
 H                 -5.89847200    0.85459800    0.78958700
 Sr                -0.20679600   -2.03640400   -0.14381500
 N                  1.43223900   -3.75000600    0.89523700
 H                  1.68572900   -4.62048900    0.44510100
 H                  1.35205000   -3.96064000    1.88224000
 B                  2.42862800   -2.61425200    0.60967000
 H                  2.03268300   -1.60895100    1.22338000
 H                  3.61207100   -2.77413800    0.86939300
 H                  2.35304300   -2.32854200   -0.60181500
 N                 -2.60499400   -2.14515900   -0.84998500
 B                 -2.91859100   -3.13030500    0.07191100
 Sr                 3.79374700   -0.22433700   -0.00854000
 N                  2.52913600    0.03329100   -2.30452000
 H                  2.71784500   -0.77446100   -2.88251700
 H                  2.87277700    0.83401500   -2.81685700
 B                  1.08342000    0.15765400   -1.83567400
 H                  1.04058500    0.06015400   -0.57516500
 H                  0.33816700   -0.72745200   -2.26020500
 H                  0.58612600    1.25041300   -2.10685700
 N                  6.24883600   -0.42931600    0.50878100
 H                  6.67735900   -1.29888500    0.80020000
 H                  6.77825700    0.30668400    0.95900500
 B                  6.24297900   -0.27489700   -1.05435100
 H                  5.51791700   -1.18805200   -1.49703200
 H                  7.31320500   -0.28877000   -1.61165000
 H                  5.64493400    0.79120400   -1.30270900
 Sr                 0.13117300    2.22720100    0.15243400
 N                 -1.48446100    3.71786300   -1.21389400
 H                 -1.81056200    4.62027800   -0.89121000
 H                 -1.34375900    3.81208100   -2.21224300
 B                 -2.45317400    2.57417100   -0.86943900
 H                 -1.97422700    1.53104600   -1.34285300
 H                 -3.62085800    2.64988200   -1.22063400
 H                 -2.45120100    2.42386600    0.37000600
 N                  1.94375700    3.37659300    1.59028100
 H                  1.86625600    3.38048300    2.59984900
 H                  2.35442700    4.26746000    1.33965200
 B                  2.76467800    2.17883900    1.07660400
 H                  3.94585000    2.09543100    1.37455900
 H                  2.69838500    2.16772300   -0.16884900
 H                  2.19247100    1.14679600    1.46121600
 H                 -3.83275700   -3.90033100    0.02250900
 H                 -2.16109000   -3.24898600    1.03445800
 H                 -3.20734600   -2.17613900   -1.66877800
60															
T2'ySr Em06/tzvp=-784.07400154 a.u.                
 Sr                -3.80658700   -0.04244400    0.11247000
 N                 -2.68298700   -0.10307500   -2.27185400
 H                 -2.93263000    0.69969800   -2.83229000
 H                 -3.01036500   -0.91496900   -2.77762700
 B                 -1.21778100   -0.15841100   -1.85668500
 H                 -1.14582600   -0.18861300   -0.59566300
 H                 -0.58162100    0.83990400   -2.20038700
 H                 -0.62288800   -1.16417100   -2.24871200
 N                 -6.23120300    0.03888100    0.82665200
 H                 -6.69092400    0.85528900    1.21005500
 H                 -6.68551500   -0.75794400    1.25561400
 B                 -6.34556900   -0.00574600   -0.74158000
 H                 -5.69318000    0.96358000   -1.17366700
 H                 -7.45985100    0.00401600   -1.20614800
 H                 -5.73674900   -1.02705000   -1.11391800
 Sr                -0.13943800    1.95385100    0.01448300
 N                  1.57866300    3.54650500   -1.11125400
 H                  1.87968300    4.41768300   -0.69222400
 H                  1.51217000    3.72455900   -2.10583200
 B                  2.50602700    2.36730400   -0.77538100
 H                  2.03487700    1.35319800   -1.32078000
 H                  3.68996800    2.43416100   -1.07018600
 H                  2.43870800    2.16128400    0.45136700
 N                 -1.26902700    4.33743100    1.17825600
 B                 -1.02015700    4.99358400   -0.02755900
 H                 -2.42342700    1.85841400    0.61495900
 Sr                 3.75185100   -0.05668900   -0.03051800
 N                  2.50443100   -0.12411500    2.28720600
 H                  2.74774400    0.69802800    2.82281800
 H                  2.80164200   -0.91875600    2.83659600
 B                  1.05085800   -0.18043000    1.82951700
 H                  1.00896000   -0.15463200    0.56597400
 H                  0.37163600    0.77930400    2.20341500
 H                  0.48059100   -1.21821600    2.16338700
 N                  6.20774900    0.00335400   -0.58293100
 H                  6.67287500    0.83359800   -0.92791800
 H                  6.69569300   -0.78148600   -0.99599200
 B                  6.21455700   -0.06230400    0.98632900
 H                  5.54182600    0.90951600    1.38406800
 H                  7.29143500   -0.07161700    1.53101100
 H                  5.56763800   -1.08141200    1.30099400
 Sr                -0.04368900   -2.30679500   -0.04982400
 N                 -1.73320100   -3.65242700    1.36772400
 H                 -2.11050400   -4.54485600    1.07416900
 H                 -1.60196500   -3.72127900    2.36941700
 B                 -2.63852000   -2.46794400    0.98209900
 H                 -2.09952600   -1.43533700    1.41153800
 H                 -3.80507900   -2.46759700    1.34225300
 H                 -2.63651700   -2.36632100   -0.26159200
 N                  1.70304600   -3.62655800   -1.42573400
 H                  1.61829300   -3.67727800   -2.43343900
 H                  2.06343600   -4.52549100   -1.13075400
 B                  2.59205700   -2.45261300   -0.97668100
 H                  3.77492200   -2.45082400   -1.28178600
 H                  2.53377100   -2.37240200    0.26664800
 H                  2.07707200   -1.41130200   -1.41366200
 H                 -0.35474900    5.97741000   -0.05900000
 H                 -1.46804900    4.50608700   -1.02455100
 H                 -1.97064100    3.59499500    1.24470000
 H                 -0.98382700    4.71257800    2.06916600
60															
E2'ySr Em06/tzvp=-784.07505093 a.u.                
 Sr                 3.74736100   -0.42899500   -0.16544700
 N                  2.61686800   -0.09229300    2.18970600
 H                  2.93321100    0.81077900    2.52051500
 H                  2.85534500   -0.75618200    2.91275000
 B                  1.15029100   -0.13429500    1.76794600
 H                  1.08918300   -0.29117600    0.51753400
 H                  0.52790600    0.90199500    2.00267600
 H                  0.53692300   -1.08227700    2.25790800
 N                  6.08951200    0.10472400   -0.95595000
 H                  6.26690100    0.83093300   -1.63890100
 H                  6.82044900   -0.58216000   -1.09319400
 B                  6.09806100    0.67417600    0.51045900
 H                  5.16212600    1.49260300    0.58268600
 H                  7.12620200    1.18229900    0.88865400
 H                  5.78714700   -0.27035600    1.26055500
 Sr                 0.29868400    1.87267300   -0.31526600
 N                 -1.23635900    3.71034800    0.69177000
 H                 -1.46212100    4.57467000    0.21579000
 H                 -1.12324100    3.95122400    1.66903300
 B                 -2.28189000    2.60553600    0.46809100
 H                 -1.90602300    1.60698000    1.10491700
 H                 -3.45011400    2.81848700    0.75676400
 H                 -2.25233600    2.27827200   -0.73443300
 N                  2.39047300    4.08676800   -0.42283700
 B                  1.96426200    4.21361900    0.89090800
 H                  2.48082300    1.37661700   -1.01641900
 Sr                -3.76050100    0.24374700   -0.00333100
 N                 -2.59312100   -0.19231300   -2.31817400
 H                 -2.77413600    0.57727900   -2.94811900
 H                 -2.97407200   -1.01690800   -2.76160700
 B                 -1.13808700   -0.32463100   -1.87838800
 H                 -1.06427700   -0.17443400   -0.62540200
 H                 -0.39495900    0.53060400   -2.36051600
 H                 -0.66109600   -1.43549500   -2.11293800
 N                 -6.18372900    0.59539900    0.58693900
 H                 -6.55691800    1.49728500    0.85526600
 H                 -6.73229400   -0.09326300    1.08639000
 B                 -6.24167600    0.37609300   -0.96726900
 H                 -5.48919800    1.23200000   -1.47367100
 H                 -7.32959200    0.42094600   -1.48804200
 H                 -5.70637000   -0.72836000   -1.18919700
 Sr                -0.19591500   -2.34427600    0.18463700
 N                  1.36969700   -3.98362600   -1.06424400
 H                  1.65654800   -4.87317900   -0.67542500
 H                  1.23593400   -4.14229700   -2.05532900
 B                  2.37990200   -2.85416200   -0.78834100
 H                  1.94028700   -1.82703700   -1.32620000
 H                  3.54192300   -2.99911900   -1.13806100
 H                  2.38516600   -2.62879500    0.43769200
 N                 -2.02213500   -3.35717400    1.71126600
 H                 -1.91731900   -3.31611800    2.71753600
 H                 -2.47239400   -4.24219200    1.51388500
 B                 -2.80984600   -2.15353100    1.16109600
 H                 -3.97896700   -2.00921600    1.48405000
 H                 -2.77634800   -2.20320100   -0.08453000
 H                 -2.18878300   -1.12852400    1.48304500
 H                  1.67917700    5.26746800    1.35820100
 H                  1.84771600    3.20363900    1.53480000
 H                  2.76739500    3.20903200   -0.78867700
 H                  2.54078600    4.88065300   -1.02437800
60															
T3ySr Em06/tzvp=-784.06816856 a.u.                
 Sr                 3.82598800    0.08011100   -0.16888500
 N                  2.66105200    0.19826700    2.19138700
 H                  2.84743400    1.08516800    2.63910600
 H                  3.02963900   -0.51517500    2.80523800
 B                  1.21168500   -0.00448300    1.77076500
 H                  1.16053600   -0.14474500    0.51510900
 H                  0.48783000    0.95891800    2.02215800
 H                  0.69817200   -1.02155100    2.24049700
 N                  6.26510600    0.13523800   -0.83616100
 H                  6.72864500    0.93045800   -1.25759200
 H                  6.73156700   -0.68282500   -1.20835400
 B                  6.34707600    0.18364400    0.73395900
 H                  5.68101100    1.17240100    1.09460700
 H                  7.45161800    0.22797900    1.21977900
 H                  5.73622400   -0.81780600    1.15357500
 Sr                 0.12238200    1.91692800   -0.28543100
 N                 -1.73597900    3.70850400    0.78883700
 H                 -2.17870200    4.48204400    0.30494300
 H                 -1.82086700    3.93571400    1.77431500
 B                 -2.51304800    2.39686200    0.48640700
 H                 -1.98642300    1.47332000    1.12134100
 H                 -3.70315000    2.40941000    0.75241200
 H                 -2.40184500    2.12431200   -0.71756400
 N                  0.73448300    4.49868000   -0.64761300
 B                  0.24558100    4.63522300    0.70494800
 H                  2.39748200    1.92079100   -0.76381800
 Sr                -3.69204500   -0.16255100    0.00928200
 N                 -2.51447000   -0.39781200   -2.32766200
 H                 -2.76725200    0.36869600   -2.93634900
 H                 -2.80854800   -1.24225100   -2.79896300
 B                 -1.05630800   -0.40140300   -1.87813000
 H                 -1.00737200   -0.25896400   -0.62262200
 H                 -0.38744000    0.52191800   -2.34440400
 H                 -0.48103700   -1.46122500   -2.12036400
 N                 -6.12222400   -0.06240900    0.65469300
 H                 -6.58455500    0.79203200    0.93895800
 H                 -6.58451200   -0.80968400    1.15730600
 B                 -6.18880500   -0.27290700   -0.90039800
 H                 -5.54395400    0.66386600   -1.41178700
 H                 -7.28500100   -0.34386700   -1.39925900
 H                 -5.54031800   -1.31066000   -1.14527700
 Sr                 0.14422400   -2.32887300    0.15186300
 N                  1.88138400   -3.68582900   -1.19166900
 H                  2.30214600   -4.53994900   -0.84738400
 H                  1.74733300   -3.82313900   -2.18596900
 B                  2.73770600   -2.44035200   -0.89041800
 H                  2.15482300   -1.46136600   -1.38348000
 H                  3.90169600   -2.41799600   -1.25651500
 H                  2.73505100   -2.25775900    0.34395100
 N                 -1.55820300   -3.55029000    1.67329000
 H                 -1.44766600   -3.50738300    2.67892200
 H                 -1.90913100   -4.47810200    1.47081500
 B                 -2.47923700   -2.43735500    1.14338900
 H                 -3.65563600   -2.42775400    1.47419500
 H                 -2.45041200   -2.46700600   -0.10328500
 H                 -1.97567600   -1.35206200    1.47445000
 H                 -0.24211500    5.64967700    1.09119700
 H                  0.74853300    3.88270400    1.50172000
 H                  1.65921700    4.10361700   -0.79424000
 H                  0.54050200    5.21829400   -1.32517000
60															
E3ySr Em06/tzvp=-784.09352971 a.u.                
 Sr                 3.94754000    0.35229600   -0.15553100
 N                  2.77438600    0.33184200    2.20691200
 H                  2.92375600    1.19205900    2.71529500
 H                  3.18048300   -0.40399700    2.76893500
 B                  1.33248600    0.08826600    1.77803800
 H                  1.28807900   -0.02315900    0.52172200
 H                  0.57916400    1.02363100    2.04920800
 H                  0.85109300   -0.95488200    2.22865400
 N                  6.39119400    0.53191300   -0.78633400
 H                  6.82318200    1.35927500   -1.17845700
 H                  6.89811800   -0.25303200   -1.17644600
 B                  6.45310800    0.53636500    0.78542900
 H                  5.73733400    1.48152500    1.16699200
 H                  7.54915500    0.61873900    1.28597800
 H                  5.88588800   -0.50458800    1.16727500
 Sr                 0.15500400    2.05696600   -0.24288000
 N                 -2.74847700    3.74716300    0.92910500
 H                 -3.49489500    4.25007600    0.45520600
 H                 -2.92615000    3.89572700    1.91824800
 B                 -2.87203100    2.21034300    0.62218300
 H                 -2.01178100    1.60311000    1.25351000
 H                 -3.97015300    1.79996400    0.95793600
 H                 -2.71880200    2.00968100   -0.57713400
 N                 -1.01891000    4.25203200   -0.88386700
 B                 -1.35629200    4.47078600    0.61133200
 H                  2.39375100    2.06226800   -0.75404700
 Sr                -3.60036700   -0.51317800    0.02216300
 N                 -2.40354400   -0.45110800   -2.29976000
 H                 -2.74594000    0.32678600   -2.84754100
 H                 -2.58224300   -1.28185900   -2.84686000
 B                 -0.95860100   -0.30788400   -1.82882500
 H                 -0.93419900   -0.18307100   -0.56714000
 H                 -0.38172300    0.68061400   -2.28012800
 H                 -0.28215300   -1.30130600   -2.08756300
 N                 -6.02724300   -0.74658600    0.65576700
 H                 -6.58999600    0.01820100    1.00618800
 H                 -6.39405900   -1.58390100    1.09069700
 B                 -6.06928300   -0.83330100   -0.91134100
 H                 -5.53994500    0.21179600   -1.33853400
 H                 -7.14900400   -0.99379900   -1.42505400
 H                 -5.30182600   -1.76324300   -1.23486900
 Sr                 0.42418400   -2.24100400    0.10844900
 N                  2.21992300   -3.49975300   -1.25103400
 H                  2.67836900   -4.33632400   -0.91189000
 H                  2.10077200   -3.63278300   -2.24773200
 B                  3.01168600   -2.21715900   -0.92872700
 H                  2.37875700   -1.26184700   -1.40642300
 H                  4.17260600   -2.12816600   -1.29199800
 H                  2.99786600   -2.05568700    0.30866200
 N                 -1.13395200   -3.68860800    1.58808900
 H                 -1.02616800   -3.66923200    2.59458400
 H                 -1.37960100   -4.64148200    1.35055300
 B                 -2.16581100   -2.66389300    1.09327000
 H                 -3.33956900   -2.79428900    1.40737300
 H                 -2.12561500   -2.63812400   -0.15486700
 H                 -1.78654300   -1.54278300    1.47085900
 H                 -1.42658100    5.62469300    0.96176300
 H                 -0.52094000    3.88387400    1.31712400
 H                 -0.42741600    4.99943200   -1.22716600
 H                 -1.83474100    4.25717800   -1.48551300
60															
T5zCa Em06/tzvp=-3371.57000007 a.u.                
 B                  0.49583900   -0.00000300    2.08020000
 N                  2.62899300   -0.00000800    2.07540800
 H                  1.66681200   -0.00000500    1.34424800
 H                  2.73581300    0.82656800    2.65017300
 Ca                -0.06526900   -1.87983400    0.12559500
 Ca                -0.06526400    1.87983100    0.12559500
 H                  5.62859900   -0.99382900    1.03689000
 H                  2.73581100   -0.82658900    2.65016600
 Ca                 3.87899700    0.00000000   -0.10273100
 H                  2.46110200   -2.24227800    0.59948600
 H                  2.46109300    2.24224900    0.59948500
 B                 -6.04982900    0.00000600   -0.88782000
 N                 -5.85295200    0.00000500    0.66903200
 H                 -7.17750500    0.00000900   -1.31160600
 H                 -5.42733600   -0.99404500   -1.31175200
 H                 -6.26323900    0.81162500    1.11235500
 H                 -5.42733200    0.99405500   -1.31175100
 H                 -1.08865400    0.00000000   -0.56908400
 H                 -6.26324200   -0.81161500    1.11235400
 B                 -2.58976100   -2.32112400    0.76990800
 B                 -2.58975400    2.32112500    0.76990900
 N                 -1.57300400   -3.37268900    1.26176500
 N                 -1.57299500    3.37268800    1.26176600
 H                 -3.77549100   -2.48303600    0.97452000
 H                 -2.24918000    1.23971500    1.27862300
 H                 -2.43369400   -2.19061700   -0.45989400
 H                 -2.43368900    2.19061900   -0.45989300
 H                 -1.56417500   -3.45582200    2.27055100
 H                 -1.76105700    4.29948900    0.90140400
 Ca                -3.65692800    0.00000200   -0.17650600
 H                 -2.24918500   -1.23971500    1.27862300
 H                 -3.77548400    2.48303900    0.97452200
 H                 -1.76106900   -4.29949000    0.90140300
 H                 -1.56416500    3.45582000    2.27055200
 H                  5.62859900    0.99382100    1.03689600
 H                  6.48984600   -0.81007500   -1.37835800
 B                  6.25537100   -0.00000300    0.61854600
 N                  6.06774000    0.00000200   -0.94280900
 H                  7.37952100   -0.00000400    1.04666100
 H                  6.48984600    0.81008100   -1.37835400
 H                  2.00907300   -1.13187800   -0.97804800
 H                  3.62991600    2.28150800   -1.01626200
 H                  1.68965800   -4.22897200   -0.82819200
 H                  1.38401300    3.32206300   -2.13999900
 B                  2.46478500   -2.23686000   -0.63581600
 B                  2.46479000    2.23685900   -0.63581800
 N                  1.46619000   -3.29036100   -1.13172600
 N                  1.46619700    3.29036800   -1.13171400
 H                  3.62990500   -2.28149600   -1.01627900
 H                  2.00908600    1.13188300   -0.97808000
 H                  1.38400400   -3.32204300   -2.14001100
 H                  1.68966600    4.22897400   -0.82816700
 H                 -0.41243600    1.00539900   -2.12896400
 H                 -2.73196000   -0.81001400   -2.89775800
 B                 -1.05089000    0.00000000   -1.82630100
 N                 -2.48822600    0.00000000   -2.34414400
 H                 -0.41243700   -1.00540000   -2.12896400
 H                 -2.73195900    0.81001400   -2.89775800
 H                  0.28690800   -1.01399100    2.69705000
 H                  0.28691300    1.01398600    2.69705100
60															
E5zCa Em06/tzvp=-3371.59046829 a.u.                
 B                  0.52529000    0.00681500    1.91215200
 N                  3.46030400    0.04041000    2.49626000
 H                  2.66935600   -0.30530100    3.03420100
 H                  3.63674800    0.98840200    2.81201000
 Ca                -0.08547500   -1.86363000    0.04111400
 Ca                -0.08633500    1.86253500    0.03206900
 H                  5.64410400   -1.01831800    0.77746500
 H                  4.27339300   -0.50729200    2.76218900
 Ca                 3.67310200   -0.00787700   -0.02260100
 H                  2.36045600   -2.03996100    0.54904400
 H                  2.34480000    2.03498700    0.54764300
 B                 -6.08994300   -0.00461300   -0.72921000
 N                 -5.81406300    0.00103500    0.81509400
 H                 -7.23785900   -0.00691000   -1.09536500
 H                 -5.48924000   -0.99979300   -1.18116200
 H                 -6.20056000    0.81421900    1.27649000
 H                 -5.49093000    0.98837100   -1.18810000
 H                 -1.16920000   -0.00226700   -0.63537500
 H                 -6.19934900   -0.80943200    1.28225600
 B                 -2.57869300   -2.31197700    0.82282300
 B                 -2.57996500    2.31750600    0.80648900
 N                 -1.53089900   -3.35379700    1.26728700
 N                 -1.53281100    3.36290800    1.24421000
 H                 -3.75056200   -2.48031800    1.08938000
 H                 -2.21864600    1.23361400    1.29718800
 H                 -2.48734000   -2.18881900   -0.41538700
 H                 -2.48802500    2.18599800   -0.43069900
 H                 -1.47055100   -3.43125500    2.27466200
 H                 -1.73200500    4.29066500    0.89247600
 Ca                -3.66263000   -0.00108300   -0.14137700
 H                 -2.21764400   -1.22459900    1.30589100
 H                 -3.75197600    2.48698700    1.07168800
 H                 -1.72978600   -4.28418800    0.92237500
 H                 -1.47329200    3.44748500    2.25107000
 H                  5.64090600    0.97261300    0.79786200
 H                  6.00484500   -0.81171100   -1.75383700
 B                  6.17179500   -0.01649500    0.25476800
 N                  5.68713700   -0.00352100   -1.23476600
 H                  7.35870300   -0.01633100    0.46103500
 H                  6.00856300    0.81147500   -1.74079000
 H                  2.02637400   -1.19553000   -1.21224000
 H                  3.63972600    2.33594400   -0.92787700
 H                  1.71084900   -4.25253300   -0.65359800
 H                  1.43106300    3.48383900   -2.08002800
 B                  2.44698200   -2.23610300   -0.67910900
 B                  2.44948700    2.22961900   -0.67925900
 N                  1.47661000   -3.35764400   -1.06304800
 N                  1.48074500    3.34743800   -1.07864500
 H                  3.63344800   -2.33838000   -0.94654700
 H                  2.03907800    1.18780600   -1.21691500
 H                  1.42072500   -3.50222200   -2.06298200
 H                  1.71096500    4.24599700   -0.67496900
 H                 -0.52318100    0.99858400   -2.21149500
 H                 -2.86877300   -0.81675400   -2.91496400
 B                 -1.15729100   -0.00570500   -1.89021200
 N                 -2.60731100   -0.00599700   -2.37094000
 H                 -0.52527800   -1.01297500   -2.20593200
 H                 -2.86835500    0.80313100   -2.91759500
 H                  0.65109800   -0.96627500    2.63573600
 H                  0.63781700    0.99108600    2.62069800
60															
T6zCa Em06/tzvp=-3371.61827925 a.u.                
 B                  0.35200000    0.56568100   -2.15483600
 N                 -1.92370700   -0.51348600   -1.68170900
 H                  0.55572000    0.13680100   -1.06483600
 H                 -2.01673100    0.36447100   -2.18692700
 Ca                -0.48601400   -1.78022900   -0.30286400
 Ca                 0.08245200    2.20364400    0.16959900
 H                 -5.16047100   -1.20087500   -1.40717300
 H                 -2.27981000   -1.18423700   -2.36531000
 Ca                -3.65890700   -0.07963700   -0.01954800
 H                 -2.93297200   -2.37847900    0.27654800
 H                 -2.24996000    2.20873100   -0.65769700
 B                  5.95403700   -0.10140100    0.88743200
 N                  5.83406000   -0.38358900   -0.65147600
 H                  7.05715800    0.01770900    1.35361900
 H                  5.34206400   -1.03140000    1.45398100
 H                  6.23386000    0.35702200   -1.21332300
 H                  5.27640800    0.92391900    1.10302300
 H                  0.37725000    0.07008400    1.04864300
 H                  6.30318100   -1.23661700   -0.92699600
 B                  2.20885200   -2.38013400   -0.79019000
 B                  2.48132300    2.05963500   -1.22766200
 N                  1.09656900   -3.27170800   -1.37155700
 N                  1.71955400    3.40060900   -1.15512400
 H                  3.26879100   -2.89619600   -0.46483800
 H                  1.94799600    1.32878100   -2.09185800
 H                  1.77661300   -1.84937400    0.25906800
 H                  2.31309900    1.51593500   -0.12151700
 H                  1.17572200   -3.37721700   -2.37443200
 H                  2.27080000    4.12724600   -0.71369200
 Ca                 3.60253200   -0.34181000    0.09569000
 H                  2.44165500   -1.46377200   -1.57683300
 H                  3.67235900    2.06793600   -1.46200000
 H                  1.10853800   -4.20888700   -0.98732600
 H                  1.48411200    3.75331500   -2.07468000
 H                 -5.20121200    0.78284500   -1.51597700
 H                 -6.44931200   -0.93451000    0.79523900
 B                 -5.87365600   -0.20871600   -1.16501500
 N                 -5.98162000   -0.12846500    0.40072600
 H                 -6.89888300   -0.26098400   -1.79454900
 H                 -6.50372100    0.68150500    0.70950300
 H                 -2.07283800   -0.97618900    1.41036000
 H                 -3.68961400    2.27856300    0.71919100
 H                 -1.43989600   -4.01961800    1.60327300
 H                 -1.76501300    3.63991100    2.08911300
 B                 -2.48769200   -2.15034000    1.41601000
 B                 -2.48038400    2.31803300    0.55451200
 N                 -1.22760400   -3.03029900    1.61150900
 N                 -1.68976900    3.53082900    1.08541400
 H                 -3.39305600   -2.22525400    2.21467300
 H                 -1.98694700    1.31187300    1.08865900
 H                 -0.78114000   -2.84523300    2.50210800
 H                 -1.98957900    4.40693700    0.67749900
 H                  0.83439800    1.63347200    2.20982100
 H                  2.45284000   -0.94502100    2.68615600
 B                  0.89048600    0.39239900    2.15527500
 N                  2.37292600   -0.05209600    2.20951600
 H                  0.16714100   -0.06757900    3.00872100
 H                  2.91672900    0.58422500    2.78308700
 H                  0.63291200   -0.07790800   -3.10572800
 H                 -0.22714200    1.61035600   -2.25284800
60															
E6zCa Em06/tzvp=-3371.65521234 a.u.                
 B                 -1.81667300    1.78285500    2.00364900
 N                  1.21297800   -0.10603800    1.19194600
 H                 -1.62359600    0.93126400    1.16070900
 H                  0.33762200   -0.19403000    1.71417200
 Ca                 0.48928800   -1.95944300   -0.22776500
 Ca                 0.29798800    1.93259500    0.10058300
 H                  4.26959400   -1.13826600    1.94822500
 H                  1.86530100   -0.11079600    1.98096800
 Ca                 3.46465800    0.04579400    0.11392300
 H                  2.95069000   -2.23498900   -0.11273700
 H                  2.83560900    2.26966900    0.38266000
 B                 -5.74828000   -0.77481000   -0.24302800
 N                 -5.36032500   -0.38634500    1.23053800
 H                 -6.90907300   -0.99267400   -0.47546900
 H                 -5.05867700   -1.77497400   -0.53055400
 H                 -5.80545700    0.47154300    1.53067400
 H                 -5.32030500    0.14472200   -0.96088900
 H                 -0.73858700   -0.01133300   -0.57850400
 H                 -5.62255800   -1.09594200    1.90263100
 B                 -1.88171200   -2.56636400    0.82007700
 B                 -2.97830900    2.89213300    0.32156200
 N                 -0.73974300   -3.55654600    1.10478900
 N                 -1.74305100    3.23598700   -0.48064700
 H                 -3.01455700   -2.81317000    1.18828300
 H                 -2.69873500    2.62894100    1.66176600
 H                 -1.93008800   -2.38693500   -0.41561600
 H                 -3.57956000    1.93162000   -0.10073100
 H                 -0.55636200   -3.66430500    2.09432200
 H                 -1.87639400    3.01724600   -1.46187500
 Ca                -3.30752000   -0.42546900    0.10854100
 H                 -1.54855000   -1.47821200    1.31271200
 H                 -3.70642300    3.78968400    0.64174900
 H                 -0.92598500   -4.48556500    0.74878300
 H                 -1.53183600    4.22640300   -0.44775100
 H                  4.20452000    0.83491900    2.17638800
 H                  6.35268300   -0.71696500    0.49996400
 B                  4.98807800   -0.12916100    2.07957000
 N                  5.72991400    0.05385300    0.70539000
 H                  5.66141100   -0.22088000    3.07218300
 H                  6.29784000    0.89121000    0.68329800
 H                  2.32953300   -1.03375100   -1.58135600
 H                  3.84057300    2.51578400   -1.32065100
 H                  2.14692100   -4.14715800   -1.62548500
 H                  1.51517800    3.74475100   -2.02822500
 B                  2.85731100   -2.14044000   -1.35250500
 B                  2.72744400    2.43462400   -0.84392900
 N                  1.83747200   -3.20083700   -1.80560600
 N                  1.69884800    3.55875200   -1.04995700
 H                  3.97774000   -2.12011800   -1.81414500
 H                  2.20551300    1.39436500   -1.29616200
 H                  1.63555800   -3.14945000   -2.79612800
 H                  1.99784800    4.43765000   -0.64725200
 H                 -0.34731100    1.11150300   -2.15993700
 H                 -2.60567900   -0.79993800   -2.76033800
 B                 -0.87679800    0.05643100   -1.81911900
 N                 -2.37772500   -0.03791900   -2.13517700
 H                 -0.23420500   -0.88283500   -2.27923000
 H                 -2.77363500    0.78989700   -2.56113700
 H                 -2.26671200    1.31024300    3.00919000
 H                 -0.80202400    2.43864400    2.17954400
60															
T7zCa Em06/tzvp=-3371.61746021 a.u.                
 B                 -0.07402500    0.97097300   -2.10895100
 N                  1.96129200   -0.42761400   -1.68456800
 H                  0.64093300    1.90599600   -1.88195400
 H                  2.20959300    0.42774900   -2.17831700
 Ca                -0.46583200    2.18826100    0.22969800
 Ca                 0.51900000   -1.55939000   -0.21619700
 H                  5.19012400    1.24247900   -1.36751300
 H                  2.19290500   -1.13982900   -2.37896500
 Ca                 3.70558200    0.06574500   -0.02006400
 H                  2.76215900    2.31758700   -0.30313400
 H                  3.52323300   -2.23337700    0.33429700
 B                 -6.00452000   -0.33019500    0.49468400
 N                 -5.36584100    0.02506900   -0.89534400
 H                 -7.19440200   -0.20945500    0.61608300
 H                 -5.40624600    0.36826700    1.33592200
 H                 -5.76270600   -0.51731900   -1.65153600
 H                 -5.66646800   -1.51110800    0.73661300
 H                 -1.04778200    0.05954300    0.74965400
 H                 -5.49708300    1.00064900   -1.13391200
 B                 -2.86126400    2.61125500   -0.57281300
 B                 -2.06272500   -2.34043200   -0.91623400
 N                 -1.98172800    2.22043200   -1.81763100
 N                 -0.86525400   -2.97338000   -1.63031700
 H                 -3.99951400    2.91642900   -0.80294900
 H                 -2.16931900   -1.17844700   -1.32588700
 H                 -2.29191800    3.53800500    0.02509100
 H                 -1.79185600   -2.26702300    0.30567300
 H                 -2.44856500    1.47955700   -2.33123600
 H                 -0.78704900   -3.97093100   -1.47627900
 Ca                -3.55505200   -0.68316500    0.41848900
 H                 -2.82641100    1.64349000    0.21475000
 H                 -3.16857900   -2.86002900   -0.98084100
 H                 -1.91785900    2.99317100   -2.47132200
 H                 -0.89151600   -2.83674000   -2.63261200
 H                  5.33335400   -0.73550600   -1.48290000
 H                  6.45425400    1.00223300    0.87537700
 B                  5.94447000    0.28209400   -1.10783600
 N                  6.01173300    0.19275300    0.46010300
 H                  6.98376700    0.39517000   -1.70605400
 H                  6.53773200   -0.61179000    0.77666100
 H                  1.51278400    1.15182500    0.69224200
 H                  3.40278400   -2.35396500    2.33293500
 H                  1.76100200    4.24393300    0.80504900
 H                  1.17995800   -3.52028800    1.92373000
 B                  2.25256500    2.15886300    0.79803000
 B                  2.77259400   -2.22112600    1.31196400
 N                  1.38040900    3.38018100    1.16820700
 N                  1.62560600   -3.24618400    1.05584700
 H                  3.10417700    1.83293600    1.61371200
 H                  2.23761600   -1.08512500    1.37172700
 H                  1.31188600    3.50749900    2.17137200
 H                  1.97741000   -4.10284600    0.64861200
 H                 -0.15253600   -0.76150200    2.30243000
 H                 -2.85973800    0.47620700    3.00993800
 B                 -1.00502500    0.05514600    2.00610200
 N                 -2.40601200   -0.29704300    2.53891000
 H                 -0.63733000    1.18905000    2.33268900
 H                 -2.37918700   -1.05007700    3.21309900
 H                 -0.51744700    0.34909200   -1.19721600
 H                 -0.30790100    0.62309600   -3.21474400
60															
E7zCa Em06/tzvp=-3371.68860785 a.u.                
 B                 -0.63852500    3.88149700   -1.36153800
 N                  1.15325600    0.02778100   -1.12233400
 H                 -0.21204600    4.12638000   -0.23731000
 H                  0.26693600    0.04169700   -1.63365300
 Ca                 0.35809100    1.89744700    0.27757100
 Ca                 0.39911300   -2.00384200   -0.00838500
 H                  4.16507200    1.07960800   -1.95087800
 H                  1.79026500    0.16247300   -1.91226500
 Ca                 3.43339600   -0.06656000   -0.06988400
 H                  2.78668900    2.20070300    0.13624900
 H                  2.84520500   -2.34617400   -0.26538300
 B                 -5.83136500   -0.74891100    0.42587300
 N                 -5.47767900   -0.36043000   -1.05621700
 H                 -6.98804100   -0.95515700    0.68693200
 H                 -5.37671500    0.16659100    1.13592500
 H                 -5.74912200   -1.07742200   -1.71703700
 H                 -5.14404500   -1.75631800    0.69301200
 H                 -0.80216400   -0.11803800    0.62783700
 H                 -5.94788800    0.48750000   -1.34533100
 B                 -2.44355900    2.26033900   -0.30704700
 B                 -2.02096300   -2.38085300   -1.11182700
 N                 -2.19386000    3.52617200   -1.19231200
 N                 -0.88416800   -3.29401200   -1.59852900
 H                 -3.62362300    2.02363000   -0.11921600
 H                 -1.72522500   -1.21873800   -1.43591600
 H                 -1.90635400    2.43282600    0.77937000
 H                 -2.01768200   -2.40302800    0.13884400
 H                 -2.60395300    3.40281600   -2.11286200
 H                 -1.06233500   -4.27387300   -1.41709300
 Ca                -3.39518600   -0.41312700    0.04001600
 H                 -1.91273000    1.31344700   -0.88629500
 H                 -3.16611300   -2.59126600   -1.46314400
 H                 -2.66570800    4.33203600   -0.79370700
 H                 -0.71957400   -3.21640500   -2.59401900
 H                  4.17122600   -0.90130000   -2.11992400
 H                  6.28717300    0.77601000   -0.52573800
 B                  4.91881000    0.09325000   -2.06438400
 N                  5.68775100   -0.02106400   -0.69759700
 H                  5.57307800    0.18277800   -3.06986800
 H                  6.28360400   -0.83817300   -0.65928700
 H                  2.23872700    0.94798900    1.58892900
 H                  3.91334500   -2.59398400    1.39733100
 H                  1.95839700    4.04653300    1.72646500
 H                  1.56541100   -3.71455900    2.23737500
 B                  2.73616200    2.07068600    1.37731000
 B                  2.78414900   -2.48617500    0.97166000
 N                  1.70838900    3.08140900    1.89799300
 N                  1.73253500   -3.57782900    1.24847600
 H                  3.87697300    2.05467400    1.79403300
 H                  2.30468600   -1.42693900    1.42187300
 H                  1.53211900    2.99416100    2.89024800
 H                  1.99580400   -4.48099500    0.87600600
 H                 -0.29164700   -1.25643300    2.16909300
 H                 -2.68891600    0.56906100    2.72874100
 B                 -0.88355800   -0.22098700    1.87220200
 N                 -2.37091800   -0.26752600    2.25538700
 H                 -0.27198900    0.73836300    2.33286600
 H                 -2.60318000   -1.03760200    2.86821600
 H                 -0.09164600    2.88132800   -1.82054400
 H                 -0.48518000    4.82172300   -2.09154900

 