89
Y-C1trans-si
 P                 -2.18861200   -0.23903600    0.04791700
 Si                 2.98930200    2.17269500    2.10077200
 O                  4.23246600   -1.90301800   -1.59547200
 N                  2.47768800   -0.50892500   -1.62446500
 N                  0.36436700   -1.76763000    0.08632900
 C                  3.12566900   -0.33183900   -2.95616300
 C                  4.46344600   -1.07024100   -2.74522200
 H                  4.74774200   -1.71776800   -3.57675300
 H                  5.29046400   -0.39162300   -2.50782400
 C                  3.12376700   -1.45379200   -0.99280500
 C                  2.80560300   -2.09121900    0.27934100
 C                  1.47221000   -2.29824500    0.74494100
 C                  1.31168700   -3.04652300    1.93366300
 H                  0.30176800   -3.21127100    2.29692700
 C                  2.39294800   -3.54569500    2.63539700
 H                  2.22353400   -4.10027700    3.55467200
 C                  3.70125000   -3.32923300    2.17829900
 H                  4.55132400   -3.71511600    2.73196600
 C                  3.89536800   -2.61827200    1.01154400
 H                  4.89979700   -2.45608500    0.63493200
 C                 -0.74116400   -2.59566700   -0.14506000
 C                 -2.03987000   -2.03891000   -0.25182400
 C                 -3.13991500   -2.84871000   -0.56172000
 H                 -4.12523500   -2.39837600   -0.65163600
 C                 -2.98586200   -4.21729500   -0.75466000
 H                 -3.84462400   -4.83878700   -0.98964000
 C                 -1.70992600   -4.77512800   -0.64627600
 H                 -1.56841100   -5.84092900   -0.80662700
 C                 -0.60674000   -3.98304600   -0.35324700
 H                  0.38011000   -4.43312600   -0.29779200
 C                  3.36411100    1.13758500   -3.29187700
 H                  2.42530300    1.66200100   -3.49643200
 H                  3.97688200    1.22164600   -4.19663600
 H                  3.88507000    1.65136800   -2.47760800
 C                  2.26171400   -1.01583000   -4.02083800
 H                  1.26311500   -0.56576000   -4.06019600
 H                  2.14293500   -2.08296500   -3.80494300
 H                  2.71725700   -0.91150300   -5.01214200
 C                 -2.73980400   -0.04444200    1.79752000
 C                 -2.50717800    1.18057600    2.43863400
 H                 -2.00275800    1.98703700    1.91078900
 C                 -2.91758200    1.37238500    3.75702000
 H                 -2.73455600    2.32499400    4.24685700
 C                 -3.54949400    0.33853000    4.44725500
 H                 -3.86261600    0.48481200    5.47736900
 C                 -3.77428300   -0.88541900    3.81662100
 H                 -4.26448200   -1.69295800    4.35364600
 C                 -3.37297800   -1.07969200    2.49634100
 H                 -3.54762300   -2.03665900    2.01321200
 C                 -3.61892800    0.30151400   -0.98778200
 C                 -4.66538000    1.06761900   -0.46066600
 H                 -4.69615100    1.29157300    0.60194400
 C                 -5.68440600    1.53074900   -1.29459200
 H                 -6.49685700    2.11645000   -0.87292200
 C                 -5.66945300    1.23505300   -2.65621400
 H                 -6.46688200    1.59338800   -3.30111100
 C                 -4.63248000    0.46633400   -3.18706900
 H                 -4.62281500    0.21857500   -4.24517100
 C                 -3.61075300    0.00470400   -2.36038200
 H                 -2.82249800   -0.61748400   -2.78035700
 C                  1.29469700    1.61042600    1.47497900
 H                  0.69006300    2.52812800    1.31091500
 H                  0.80685700    1.09459900    2.32324800
 C                  2.83607700    3.76907200    3.12413500
 H                  2.42707200    4.59199800    2.52464100
 H                  3.81110000    4.09219200    3.50800700
 H                  2.17089700    3.62018700    3.98288400
 C                  3.75425600    0.81847600    3.18498600
 H                  3.12849500    0.63008500    4.06538800
 H                  4.74795300    1.11583300    3.54010300
 H                  3.85860200   -0.12694000    2.64113400
 C                  4.17290200    2.53741900    0.64902700
 H                  4.36747400    1.63201500    0.06062400
 H                  5.13744200    2.90626700    1.01764000
 H                  3.76666900    3.30347100   -0.02383300
 Y                  0.64398500    0.40546000   -0.39061500
 C                 -0.41515400    2.18184200   -2.35563300
 H                 -1.34406700    1.61791800   -2.44307200
 H                  0.36962500    1.95603400   -3.07607600
 C                 -0.36212500    3.31588500   -1.60276900
 C                 -1.52147400    3.69459200   -0.79088000
 H                 -2.38547100    3.03488100   -0.85952000
 C                 -1.59507300    4.79409400   -0.02582100
 H                 -0.77481400    5.49984200    0.07201800
 H                 -2.50093800    5.02937300    0.52511700
 C                  0.84270600    4.21364500   -1.62435500
 H                  0.56637400    5.19518100   -2.02801600
 H                  1.24136200    4.38050600   -0.61764000
 H                  1.64036400    3.80678800   -2.25090500
89
Y-TS1trans-si,240.69i
 P                 -2.26027200    0.03318800    0.11793800
 Si                 2.99178100    3.30869300   -0.63292300
 O                  3.72006100   -3.00124500    0.64980200
 N                  2.12693100   -2.02721700   -0.59649200
 N                  0.23773800   -0.84250800    1.41046000
 C                  2.49805400   -3.26566700   -1.34691700
 C                  3.77923500   -3.70045700   -0.60670800
 H                  3.82603300   -4.76982300   -0.39295300
 H                  4.69493500   -3.38837200   -1.12192200
 C                  2.79903600   -2.03895300    0.52369400
 C                  2.67582300   -1.14228800    1.66556300
 C                  1.41953500   -0.64431200    2.12256700
 C                  1.42801800    0.10440200    3.32378400
 H                  0.47992500    0.48623000    3.69034900
 C                  2.59508800    0.36689500    4.01617100
 H                  2.55449200    0.96251200    4.92453900
 C                  3.82714300   -0.11868500    3.55171900
 H                  4.74366500    0.08769400    4.09544100
 C                  3.85566100   -0.87385900    2.39679400
 H                  4.79430800   -1.28125300    2.03452700
 C                 -0.89047000   -1.26629100    2.12468000
 C                 -2.18621700   -0.96823800    1.64161100
 C                 -3.32715500   -1.43734400    2.30228400
 H                 -4.30996200   -1.19855400    1.90415800
 C                 -3.21286400   -2.20527400    3.45607400
 H                 -4.10057700   -2.56711400    3.96579400
 C                 -1.93833300   -2.50969200    3.93950000
 H                 -1.82896200   -3.12283600    4.83052500
 C                 -0.79730900   -2.05480200    3.28921400
 H                  0.18227200   -2.32421800    3.67290400
 C                  2.78580900   -2.98949600   -2.81644800
 H                  1.87537900   -2.69865300   -3.34518300
 H                  3.17340700   -3.89395700   -3.29909800
 H                  3.53199100   -2.19613600   -2.93220300
 C                  1.37155400   -4.29115700   -1.18466600
 H                  0.43930500   -3.90758000   -1.61334900
 H                  1.19416300   -4.51832000   -0.12792900
 H                  1.62454100   -5.22370400   -1.70205200
 C                 -2.55399600    1.77390400    0.67260300
 C                 -2.66820000    2.79621300   -0.28394100
 H                 -2.65746600    2.56181800   -1.34587200
 C                 -2.83202100    4.12152300    0.11399800
 H                 -2.93638500    4.90059600   -0.63654000
 C                 -2.86613000    4.44485200    1.47099700
 H                 -2.99157800    5.47848800    1.78133300
 C                 -2.74821400    3.43643800    2.42596300
 H                 -2.78507600    3.68114300    3.48417000
 C                 -2.59558600    2.10700500    2.03218300
 H                 -2.52005700    1.32616600    2.78313700
 C                 -3.80561700   -0.50467300   -0.73452100
 C                 -4.91242100    0.33179200   -0.91497100
 H                 -4.90396500    1.34446500   -0.52333900
 C                 -6.04177000   -0.13719600   -1.58743000
 H                 -6.89737600    0.51957800   -1.71910700
 C                 -6.07856000   -1.44036500   -2.07839700
 H                 -6.96055600   -1.80197800   -2.59952500
 C                 -4.98174700   -2.28325600   -1.89232900
 H                 -5.00868900   -3.30461900   -2.26241300
 C                 -3.84954700   -1.81791500   -1.22928200
 H                 -3.00749900   -2.49001300   -1.07303100
 C                  1.79768100    1.82906300   -0.43534300
 H                  1.13368300    2.06400900    0.41805600
 H                  2.50205000    1.04131300   -0.07849100
 C                  2.08811000    4.89696200   -1.14221200
 H                  1.74673200    4.88484500   -2.18271700
 H                  2.77102100    5.74796300   -1.03521800
 H                  1.22293200    5.09026600   -0.49680200
 C                  3.82610300    3.59623300    1.04394700
 H                  3.09136200    3.88374300    1.80488900
 H                  4.56698300    4.40151700    0.97284100
 H                  4.34035500    2.69562900    1.39780500
 C                  4.31419600    2.85403800   -1.91715100
 H                  4.84289400    1.93745200   -1.62829300
 H                  5.06053000    3.65373500   -1.98752700
 H                  3.90208200    2.70670400   -2.92230000
 Y                  0.54290000   -0.22530900   -0.76557200
 C                 -0.64143700   -1.24116700   -3.28438500
 H                 -1.59432300   -1.22430400   -2.75540800
 H                 -0.41823100   -2.14596000   -3.84270200
 C                  0.08734200   -0.09605400   -3.46005100
 C                 -0.26373500    1.10656100   -2.72950900
 H                 -1.29973600    1.20461400   -2.41256600
 C                  0.65988900    2.08423700   -2.34118200
 H                  1.59162600    2.18808200   -2.88675000
 H                  0.27798500    3.00851200   -1.92365100
 C                  1.32465900   -0.08046800   -4.32513600
 H                  1.25331400    0.73939100   -5.04915100
 H                  2.24566400    0.08702800   -3.75054400
 H                  1.44005700   -1.01558100   -4.87744600
89
Y-P1trans-si
 P                 -2.52607300    0.60380700    0.03159100
 Si                 5.36336400    2.08012500   -0.18737200
 O                  1.99841600   -4.11379100    0.41000300
 N                  0.55033100   -2.75131600   -0.61456100
 N                 -0.32325700   -0.74280700    1.41802200
 C                  0.33008900   -4.07250900   -1.26113700
 C                  1.55792000   -4.85602900   -0.74971100
 H                  1.33267000   -5.87308900   -0.42531100
 H                  2.38525000   -4.87127100   -1.46806700
 C                  1.41879500   -2.91095600    0.34914600
 C                  1.83290500   -1.93615100    1.35360700
 C                  0.94336800   -0.96914200    1.93593900
 C                  1.44613600   -0.21148900    3.02381000
 H                  0.78641000    0.52263200    3.47620000
 C                  2.73331300   -0.37083900    3.49647300
 H                  3.07817900    0.24439100    4.32343800
 C                  3.60201800   -1.30698500    2.90998000
 H                  4.61448900   -1.42870900    3.28167300
 C                  3.14859500   -2.07765800    1.86115900
 H                  3.79750300   -2.82319600    1.41301300
 C                 -1.43249900   -0.61719100    2.26014800
 C                 -2.61177800   -0.01598700    1.75298100
 C                 -3.76844100    0.05767000    2.53411300
 H                 -4.66669900    0.50760500    2.11928300
 C                 -3.78428500   -0.44918800    3.83007800
 H                 -4.68614400   -0.38912300    4.43152900
 C                 -2.62933400   -1.04761300    4.33576400
 H                 -2.63042400   -1.46651300    5.33880600
 C                 -1.47328600   -1.13688000    3.56794600
 H                 -0.59779100   -1.63507700    3.97375100
 C                  0.31236900   -3.95199700   -2.78130000
 H                 -0.54597400   -3.35984200   -3.11862800
 H                  0.22596400   -4.94267000   -3.24094800
 H                  1.22853500   -3.48201100   -3.15369100
 C                 -0.98101500   -4.66537300   -0.73386100
 H                 -1.82833800   -4.02113800   -0.99196400
 H                 -0.95595300   -4.77327500    0.35567500
 H                 -1.15891800   -5.65201200   -1.17624600
 C                 -2.16828100    2.41290200    0.17109700
 C                 -2.26786900    3.22001600   -0.97445500
 H                 -2.64361100    2.80513500   -1.90717600
 C                 -1.92150800    4.56790100   -0.91611800
 H                 -2.01638300    5.18671200   -1.80429000
 C                 -1.46005900    5.12148000    0.27927700
 H                 -1.19080600    6.17313100    0.32329000
 C                 -1.35676000    4.32497700    1.41856000
 H                 -1.01183400    4.75523700    2.35501800
 C                 -1.70913400    2.97597200    1.36865600
 H                 -1.64599800    2.36641300    2.26569500
 C                 -4.21607300    0.48639200   -0.67733300
 C                 -5.17534100    1.49112200   -0.49222400
 H                 -4.92383600    2.39191600    0.06088600
 C                 -6.45321900    1.34203900   -1.02864100
 H                 -7.19217100    2.12513000   -0.88263200
 C                 -6.78259200    0.19467600   -1.74979600
 H                 -7.77903200    0.08343700   -2.16826700
 C                 -5.83130300   -0.80758900   -1.93884800
 H                 -6.08361700   -1.70008700   -2.50490100
 C                 -4.55142300   -0.66062300   -1.40900700
 H                 -3.81181500   -1.44307000   -1.56614700
 C                  3.49492300    1.73327400   -0.42867500
 H                  2.94980500    2.65048400   -0.15815100
 H                  3.19884400    0.97493000    0.31344100
 C                  5.92900100    3.44501000   -1.37585400
 H                  5.82482300    3.14413500   -2.42447600
 H                  6.98498200    3.68577800   -1.20664900
 H                  5.35235100    4.36588000   -1.23017700
 C                  5.62471400    2.64065300    1.60529300
 H                  5.06319000    3.55746200    1.81938300
 H                  6.68326800    2.84673400    1.80094500
 H                  5.29749500    1.87179000    2.31477000
 C                  6.34965900    0.49113100   -0.51591300
 H                  6.02759500   -0.32106200    0.14666200
 H                  7.41922200    0.65670800   -0.34285100
 H                  6.23439500    0.15070000   -1.55159800
 Y                 -0.00047400   -0.49560500   -0.80552400
 C                 -0.46752800    0.40936400   -3.13307600
 H                 -1.02547800    1.27551100   -2.76903900
 H                 -0.94788400   -0.10905700   -3.96049900
 C                  0.94308600    0.46128900   -3.07276600
 C                  1.58288900    1.07887800   -1.97858100
 H                  0.98958200    1.87775100   -1.49658000
 C                  3.07713500    1.28390300   -1.83488400
 H                  3.61182000    0.36135000   -2.09857300
 H                  3.41225000    2.03676900   -2.56586000
 C                  1.74745400   -0.36372100   -4.04913800
 H                  2.22632000    0.31144900   -4.77018500
 H                  2.55383500   -0.93121300   -3.57091200
 H                  1.11372400   -1.05220100   -4.61537600
89
Y-C1cis-re
 P                  2.10615600    0.07621000   -0.14754900
 Si                -1.33952900   -2.14870800    3.33793700
 O                 -4.69060800    1.55211500   -0.50270000
 N                 -3.00834200    0.09402800   -0.74611700
 N                 -0.41308900    1.52868200   -0.71016900
 C                 -4.19683000   -0.58596400   -1.33301800
 C                 -5.34098600    0.31364100   -0.83048600
 H                 -6.10439300    0.52340900   -1.58192500
 H                 -5.81641300   -0.07005600    0.08002100
 C                 -3.37748700    1.29658400   -0.38355900
 C                 -2.57462300    2.39474300    0.12461300
 C                 -1.17171500    2.52870100   -0.11246600
 C                 -0.55720800    3.72636000    0.32305700
 H                  0.50784000    3.84512700    0.15203800
 C                 -1.26212800    4.71356300    0.98481500
 H                 -0.73996900    5.60524200    1.32220200
 C                 -2.63265000    4.56394500    1.24084500
 H                 -3.18521200    5.33336900    1.77058200
 C                 -3.27089600    3.42138600    0.80631000
 H                 -4.33384200    3.29568600    0.97977700
 C                  0.62749700    1.92233800   -1.57468000
 C                  1.89780200    1.30181400   -1.50272600
 C                  2.90943000    1.65591300   -2.40476300
 H                  3.88160700    1.17568000   -2.33453900
 C                  2.68546500    2.62408500   -3.37902800
 H                  3.47738200    2.89573100   -4.07075000
 C                  1.43606500    3.24455400   -3.45105200
 H                  1.24685300    3.99913000   -4.21016800
 C                  0.42179900    2.89963700   -2.56559900
 H                 -0.55051300    3.37964900   -2.63500100
 C                 -4.33077300   -2.01095900   -0.80692900
 H                 -3.49649400   -2.63564900   -1.14514200
 H                 -5.25119000   -2.47524100   -1.17853000
 H                 -4.35537300   -2.02859000    0.28727600
 C                 -4.09157100   -0.55414900   -2.86100500
 H                 -3.19084100   -1.07618100   -3.19876600
 H                 -4.04245100    0.47740600   -3.22594800
 H                 -4.96154400   -1.04062200   -3.31687300
 C                  2.64789000    1.06958200    1.31067000
 C                  2.39018300    0.58064700    2.59774400
 H                  1.86056200   -0.35903900    2.73049600
 C                  2.81682500    1.29430700    3.71755400
 H                  2.61549300    0.90765500    4.71290600
 C                  3.49411600    2.50219800    3.55849800
 H                  3.82243700    3.06024200    4.43106800
 C                  3.75053500    2.99420200    2.27810800
 H                  4.28207400    3.93357100    2.15159200
 C                  3.33136700    2.28253100    1.15600500
 H                  3.53629500    2.67058400    0.16216200
 C                  3.59035000   -0.92976400   -0.60231300
 C                  4.57619000   -1.21320200    0.35179700
 H                  4.52259400   -0.76731300    1.34059500
 C                  5.64036400   -2.05734700    0.03620800
 H                  6.40100900   -2.26138200    0.78487700
 C                  5.73513500   -2.62940900   -1.23107500
 H                  6.56799400   -3.28295300   -1.47474200
 C                  4.75968900   -2.35176300   -2.18833800
 H                  4.83176700   -2.78254100   -3.18347700
 C                  3.69191400   -1.51147300   -1.87703200
 H                  2.95652100   -1.28682500   -2.64580800
 C                 -1.28374900   -0.68148700    2.15041800
 H                 -0.60435800    0.07080800    2.59354400
 H                 -2.28619100   -0.21445100    2.20176000
 C                 -2.31972700   -3.59782900    2.57791300
 H                 -3.33865300   -3.29330500    2.30923700
 H                 -2.40491000   -4.42365200    3.29397700
 H                 -1.83575600   -3.99777300    1.67766100
 C                  0.41452900   -2.76905500    3.74705700
 H                  1.00909400   -2.99755800    2.85392400
 H                  0.36628100   -3.68184900    4.35270000
 H                  0.96558700   -2.02312400    4.33230300
 C                 -2.18494000   -1.68544800    4.97530600
 H                 -1.66358000   -0.85339900    5.46296300
 H                 -2.19744100   -2.53064100    5.67396200
 H                 -3.22304900   -1.37346800    4.80924900
 C                 -0.12131200   -1.79267500   -2.98953400
 H                  0.61919900   -1.22495300   -2.42417700
 H                 -0.30328500   -1.43855400   -4.00014500
 C                 -0.70941200   -2.90803500   -2.51140000
 C                 -0.47704700   -3.37974900   -1.12925700
 H                 -1.31390100   -3.89953500   -0.65709900
 C                  0.67754200   -3.27851400   -0.43888800
 H                  1.59257400   -2.89487900   -0.88428600
 H                  0.74985000   -3.66404200    0.57464800
 C                 -1.64443200   -3.74059200   -3.34638000
 H                 -1.20157800   -4.72931500   -3.52129400
 H                 -2.60272100   -3.91210200   -2.84210100
 H                 -1.83983500   -3.27958800   -4.31787700
 Y                 -0.82094300   -0.60081400   -0.12819200
89
Y-TS1cis-re, 225.64i
 P                  1.88840200    0.30252100   -0.22562800
 Si                 0.05450600   -3.40165700    2.47393000
 O                 -4.65890400    1.29686100    0.93516500
 N                 -3.10316700    0.04878800   -0.08790600
 N                 -0.68728900    1.63176900   -0.59825500
 C                 -4.41283500   -0.61186600   -0.38421900
 C                 -5.32465500    0.06052500    0.65017000
 H                 -6.32452400    0.29271700    0.27889000
 H                 -5.40105300   -0.51164300    1.58311200
 C                 -3.37176300    1.16018300    0.56666300
 C                 -2.51535200    2.26627000    0.91582600
 C                 -1.26396200    2.52853600    0.26839300
 C                 -0.63097000    3.75905700    0.58542100
 H                  0.31490500    3.98976600    0.10804500
 C                 -1.15815800    4.63948600    1.50728700
 H                 -0.61853800    5.55633900    1.73153200
 C                 -2.36492600    4.35794200    2.16777700
 H                 -2.77162000    5.04707700    2.90085000
 C                 -3.02770600    3.19118000    1.86116600
 H                 -3.97252300    2.96362300    2.34178300
 C                  0.27288500    2.11476300   -1.51900500
 C                  1.58051400    1.57604000   -1.52193500
 C                  2.51621900    1.99904700   -2.47417600
 H                  3.51861900    1.57952300   -2.46905000
 C                  2.17258600    2.96237000   -3.41876900
 H                  2.90523000    3.29211000   -4.14979000
 C                  0.88461100    3.50424600   -3.41569500
 H                  0.60956500    4.25482700   -4.15211700
 C                 -0.05543400    3.08499400   -2.48043100
 H                 -1.05904000    3.50220800   -2.48046600
 C                 -4.37077100   -2.12294800   -0.18959000
 H                 -3.69359300   -2.60277900   -0.90395400
 H                 -5.36676300   -2.55006000   -0.35226700
 H                 -4.05105400   -2.38811200    0.82343100
 C                 -4.83190200   -0.24416500   -1.81279600
 H                 -4.08946600   -0.59118800   -2.53945300
 H                 -4.92873400    0.84123100   -1.92323800
 H                 -5.79417100   -0.70437600   -2.06504400
 C                  2.27614600    1.27229700    1.29422400
 C                  1.95453700    0.74140900    2.54882100
 H                  1.46679300   -0.22669700    2.62252000
 C                  2.26756100    1.44374400    3.71221800
 H                  2.01429000    1.02407700    4.68197400
 C                  2.90357200    2.68110000    3.62853100
 H                  3.14645300    3.22975800    4.53435600
 C                  3.23037400    3.21373300    2.38080800
 H                  3.73119500    4.17579600    2.31323900
 C                  2.91871800    2.51501900    1.21677100
 H                  3.17668800    2.93516600    0.24843900
 C                  3.49083800   -0.50524300   -0.67517600
 C                  4.53529500   -0.59200700    0.25424800
 H                  4.44344000   -0.11186300    1.22359500
 C                  5.70340100   -1.28656600   -0.05957600
 H                  6.50573400   -1.34071700    0.67121700
 C                  5.84559000   -1.90110800   -1.30162000
 H                  6.75769700   -2.43901300   -1.54435900
 C                  4.81259600   -1.81728300   -2.23542200
 H                  4.91789600   -2.28437300   -3.21099100
 C                  3.64177000   -1.13024000   -1.92355700
 H                  2.86024500   -1.06276100   -2.67661100
 C                 -0.68863300   -2.10563100    1.29200000
 H                 -0.41091600   -1.12407000    1.73567900
 H                 -1.78639600   -2.19607700    1.36737900
 C                 -0.90408800   -5.03607300    2.33036100
 H                 -1.97410400   -4.87931300    2.51201000
 H                 -0.54311100   -5.73757400    3.09170300
 H                 -0.79749100   -5.53534400    1.36040900
 C                  1.89576500   -3.68881900    2.11941200
 H                  2.06932500   -4.16053800    1.14591400
 H                  2.32024700   -4.35149100    2.88284700
 H                  2.46506700   -2.75258600    2.14308100
 C                 -0.14510800   -2.76416400    4.25098200
 H                  0.40038200   -1.82724300    4.41287700
 H                  0.23908000   -3.49858300    4.96888800
 H                 -1.19927200   -2.58305100    4.49057600
 C                 -0.18949100   -1.17235600   -3.08210500
 H                  0.76355900   -1.14955500   -2.54470700
 H                 -0.23470900   -0.52796500   -3.95382200
 C                 -1.06742600   -2.22265600   -2.91686100
 C                 -1.06351600   -3.11455700   -1.78506400
 H                 -1.90366500   -3.80344700   -1.72776600
 C                 -0.12142700   -3.20867700   -0.75999500
 H                  0.86902000   -2.75469000   -0.83405000
 H                 -0.14861500   -4.08557400   -0.12954100
 C                 -2.16302700   -2.43147900   -3.93301700
 H                 -1.86899800   -3.25218600   -4.59983100
 H                 -3.11334500   -2.72061800   -3.47282400
 H                 -2.32148900   -1.54415300   -4.55170900
 Y                 -0.91789500   -0.64452800   -0.66138500
89
Y-P1cis-re
 P                  1.00710000   -1.76608000    0.35453500
 Si                -6.09988400   -0.03395700    0.37512200
 O                  1.76894600    4.07084000    1.57324300
 N                  0.38022700    2.53454500    0.72365000
 N                  1.73963400    0.72611400   -1.07360700
 C                 -0.44331800    3.33513800    1.68048000
 C                  0.64329100    4.08866800    2.45965900
 H                  0.39617900    5.12972200    2.67504000
 H                  0.93402700    3.57964300    3.38710500
 C                  1.58669600    3.06147200    0.70181800
 C                  2.74001600    2.72676700   -0.10016300
 C                  2.80760500    1.57733200   -0.95069000
 C                  4.04599400    1.33502800   -1.59697700
 H                  4.14940700    0.44939300   -2.21341800
 C                  5.12449400    2.18657700   -1.45828100
 H                  6.04996300    1.95613200   -1.98043000
 C                  5.04193900    3.32969500   -0.65107100
 H                  5.88802000    4.00127000   -0.54786000
 C                  3.86733900    3.57433400    0.02657200
 H                  3.79129100    4.43758200    0.67723000
 C                  1.78621600   -0.38204200   -1.94877600
 C                  1.47693800   -1.66766700   -1.43173100
 C                  1.39705400   -2.77182000   -2.29572200
 H                  1.15067000   -3.75040000   -1.89414000
 C                  1.64940700   -2.62425800   -3.65372300
 H                  1.60472700   -3.48768700   -4.31112800
 C                  1.95731500   -1.36033200   -4.16861500
 H                  2.14099900   -1.23799200   -5.23276200
 C                  2.01433000   -0.25387500   -3.33269700
 H                  2.22721000    0.73158000   -3.73780500
 C                 -1.27169100    2.42132600    2.57944300
 H                 -2.02304600    1.87041400    1.99758000
 H                 -1.82335400    3.00591800    3.32435800
 H                 -0.63605000    1.70723100    3.11533400
 C                 -1.32935600    4.31330600    0.90289600
 H                 -2.01631800    3.77483400    0.24494700
 H                 -0.72013200    4.98558300    0.28910100
 H                 -1.92386300    4.92219000    1.59371100
 C                  2.54409500   -1.60680100    1.34702800
 C                  2.41117700   -1.37483700    2.72323600
 H                  1.42301500   -1.29139400    3.17183100
 C                  3.54425000   -1.26790500    3.52595100
 H                  3.43609400   -1.09595600    4.59340100
 C                  4.81423800   -1.38145000    2.95880100
 H                  5.69796400   -1.29462300    3.58478800
 C                  4.94920500   -1.60790600    1.58976100
 H                  5.93726300   -1.69880400    1.14701400
 C                  3.81833300   -1.72242200    0.78178100
 H                  3.92804400   -1.90199300   -0.28383900
 C                  0.42474400   -3.49110800    0.61101900
 C                  1.31099700   -4.51882600    0.96053300
 H                  2.36672100   -4.30527600    1.10241100
 C                  0.83761400   -5.81783000    1.13481100
 H                  1.52942000   -6.60973200    1.40823200
 C                 -0.51700700   -6.10121200    0.96086900
 H                 -0.88220000   -7.11502300    1.09945700
 C                 -1.40431500   -5.08198600    0.61578500
 H                 -2.46114400   -5.29844500    0.48583800
 C                 -0.93680000   -3.78034200    0.44800700
 H                 -1.63770000   -2.98867500    0.19181000
 C                 -4.30641700   -0.16238800    1.06780200
 H                 -4.27412200   -1.09158100    1.65346200
 H                 -4.15147500    0.65165200    1.79016500
 C                 -6.46967700    1.70006900   -0.29681100
 H                 -6.28853100    2.47269300    0.45992000
 H                 -7.52370100    1.77000100   -0.59035800
 H                 -5.86362400    1.93324200   -1.17872200
 C                 -6.31943700   -1.31949700   -1.00077400
 H                 -5.68811300   -1.09956100   -1.86971600
 H                 -7.35929600   -1.32836300   -1.34729000
 H                 -6.08109600   -2.33098700   -0.65122900
 C                 -7.25822100   -0.41425800    1.82491600
 H                 -7.08533400   -1.42020000    2.22426100
 H                 -8.30573700   -0.35843500    1.50731000
 H                 -7.12319500    0.30113100    2.64450400
 C                 -1.61301400    0.28066100   -2.51520300
 H                 -1.83772300   -0.76968500   -2.29288600
 H                 -1.21268200    0.43548300   -3.51356800
 C                 -2.40673200    1.29166700   -1.92410000
 C                 -2.93240100    1.15787100   -0.63431200
 H                 -3.47696600    1.99987000   -0.21407900
 C                 -3.17007600   -0.17692900    0.03603400
 H                 -2.25883900   -0.58073100    0.58157200
 H                 -3.36261400   -0.95362900   -0.71896200
 C                 -2.49396000    2.62921100   -2.62126600
 H                 -3.24697100    2.56173300   -3.41631000
 H                 -2.79451800    3.43681500   -1.94756000
 H                 -1.54852300    2.90456900   -3.10209200
 Y                 -0.39148900    0.61090200   -0.37820400
102
Y-C2trans-re
 P                 -2.08358300    1.06957300   -0.12519700
 Si                 4.83972900    2.50034300   -0.65525100
 O                  3.44731700   -2.93379500    0.96015700
 N                  1.44706300   -2.67821900   -0.01603100
 N                 -0.19035500   -0.62282300    1.42328300
 C                  1.94822000   -4.02598000   -0.43658900
 C                  3.43869100   -3.87869100   -0.12160200
 H                  3.91715100   -4.79467300    0.22829300
 H                  4.01210800   -3.45346900   -0.95524400
 C                  2.30966600   -2.21908600    0.86868300
 C                  2.21416800   -1.09479700    1.77501200
 C                  0.99171400   -0.41624900    2.10596000
 C                  1.06238400    0.53668700    3.15641200
 H                  0.15372200    1.06158100    3.42809200
 C                  2.24037800    0.83985000    3.80518100
 H                  2.23708400    1.59600600    4.58625300
 C                  3.43950000    0.19938800    3.45237300
 H                  4.36929600    0.44128400    3.95709100
 C                  3.41201700   -0.74971600    2.45643600
 H                  4.32345300   -1.26836400    2.18342200
 C                 -1.40480400   -0.41580600    2.11264700
 C                 -2.45605700    0.32058900    1.51574200
 C                 -3.68986100    0.44021500    2.16544100
 H                 -4.49269400    0.99633600    1.68962600
 C                 -3.89694700   -0.13915200    3.41399000
 H                 -4.85646300   -0.03453900    3.91213000
 C                 -2.85746800   -0.84992300    4.01734500
 H                 -3.00475400   -1.30680700    4.99276400
 C                 -1.63283300   -0.99294300    3.37460700
 H                 -0.83404700   -1.56214800    3.84245200
 C                  1.68567500   -4.31971900   -1.90693000
 H                  0.61589300   -4.45452400   -2.10132100
 H                  2.17878800   -5.25319900   -2.20022800
 H                  2.06600800   -3.52134300   -2.55148900
 C                  1.32973500   -5.10412800    0.46389800
 H                  0.24183500   -5.14150100    0.35924000
 H                  1.56445100   -4.91743600    1.51713400
 H                  1.72240800   -6.09109600    0.19412600
 C                 -1.36317100    2.72927800    0.26057600
 C                 -0.90579300    3.51173200   -0.80999500
 H                 -0.98436200    3.14400400   -1.83125500
 C                 -0.37199400    4.77701200   -0.57758500
 H                 -0.02873700    5.37935500   -1.41439200
 C                 -0.28360900    5.26984300    0.72523600
 H                  0.13301000    6.25686500    0.90629400
 C                 -0.73828500    4.49698300    1.79208200
 H                 -0.68129400    4.88178000    2.80691300
 C                 -1.27793700    3.23067400    1.56336100
 H                 -1.64580900    2.64067800    2.39796600
 C                 -3.70105000    1.50929000   -0.89772600
 C                 -4.47327700    2.58566100   -0.43550600
 H                 -4.12314400    3.18805000    0.39867200
 C                 -5.68067300    2.89942400   -1.05527600
 H                 -6.27261200    3.73384500   -0.68908500
 C                 -6.12433400    2.15357200   -2.14839600
 H                 -7.06342600    2.40590500   -2.63305600
 C                 -5.35403000    1.09596400   -2.62753600
 H                 -5.68656800    0.52475500   -3.49013000
 C                 -4.14596700    0.77865200   -2.00700200
 H                 -3.53853200   -0.03258500   -2.40033200
 C                  3.06668500    1.78999400   -0.76784300
 H                  2.37516800    2.64527000   -0.79233800
 H                  2.84991100    1.25487300    0.16762600
 C                  5.16943200    3.62639900   -2.14721000
 H                  5.11825700    3.07923300   -3.09558200
 H                  6.16753300    4.07464600   -2.08004000
 H                  4.44132900    4.44480800   -2.19147400
 C                  4.97075600    3.50955700    0.94440300
 H                  4.25677800    4.34133100    0.94404000
 H                  5.97504100    3.93235200    1.06261200
 H                  4.76121800    2.88815900    1.82248100
 C                  6.10484900    1.08363500   -0.63346800
 H                  5.92874200    0.40656600    0.21064900
 H                  7.12417400    1.47505500   -0.53775800
 H                  6.06548400    0.49395600   -1.55691200
 Y                 -0.12541200   -1.09458800   -0.81643200
 C                 -0.53760000   -0.51293900   -3.34738300
 H                 -1.22822200    0.27907200   -3.05130700
 H                 -0.89273100   -1.14465900   -4.15718000
 C                  0.83984400   -0.30698100   -3.18267900
 C                  1.33868600    0.47532600   -2.11381000
 H                  0.64339000    1.25228700   -1.75588200
 C                  2.79699300    0.87825000   -1.97054300
 H                  3.44085600   -0.01015900   -1.90329200
 H                  3.11353900    1.39514800   -2.89127200
 C                  1.80492400   -1.08384400   -4.04581700
 H                  2.20119900   -0.40924200   -4.81613700
 H                  2.66993500   -1.45961100   -3.48959300
 H                  1.31792700   -1.91697500   -4.56195100
 C                 -3.01198000   -3.62913100    1.45405600
 H                 -2.07254200   -4.05913600    1.79242600
 H                 -3.81378900   -3.57621300    2.18398100
 C                 -3.17505000   -3.18343500    0.19469900
 C                 -2.06436800   -3.34126600   -0.74731200
 H                 -1.21869800   -3.91199000   -0.36081800
 C                 -2.03384500   -2.95581200   -2.04849500
 H                 -2.86942200   -2.44692100   -2.52096700
 H                 -1.23501400   -3.27029800   -2.71366300
 C                 -4.47735900   -2.61254500   -0.29204300
 H                 -4.36716100   -1.58194000   -0.64751300
 H                 -4.87655100   -3.20440700   -1.12562700
 H                 -5.22216100   -2.60675600    0.50748100
102
Y-TS2trans-re, 281.72i
 P                 -2.17611100    0.87735100   -0.14356100
 Si                 4.47407500    2.65163000   -1.10450600
 O                  3.80207400   -2.17870700    1.42693800
 N                  1.86668100   -2.27586400    0.30069200
 N                 -0.16823300   -0.51993800    1.56485000
 C                  2.59040900   -3.55007400   -0.01307300
 C                  4.01233100   -3.18714200    0.42925500
 H                  4.56022300   -4.00988200    0.89163700
 H                  4.61148300   -2.75116700   -0.38021800
 C                  2.58365000   -1.64813300    1.20973200
 C                  2.25345600   -0.51544300    2.04273200
 C                  0.91303900   -0.06382100    2.28473700
 C                  0.75268600    0.91312900    3.30324100
 H                 -0.24987200    1.26037100    3.52348000
 C                  1.82111100    1.45275900    3.98725800
 H                  1.63806300    2.21579400    4.73976700
 C                  3.13499800    1.04064500    3.71103900
 H                  3.97722400    1.47060200    4.24357300
 C                  3.33218900    0.06610700    2.75963000
 H                  4.33507900   -0.28842800    2.55135600
 C                 -1.44494400   -0.46850100    2.17311700
 C                 -2.53831600    0.12788900    1.50150900
 C                 -3.81774800    0.08722800    2.07033200
 H                 -4.65454000    0.53428100    1.54157300
 C                 -4.02576400   -0.51247800    3.30820900
 H                 -5.02099700   -0.53228500    3.74285100
 C                 -2.94612900   -1.08527900    3.98427800
 H                 -3.09823600   -1.55957000    4.95037700
 C                 -1.67544000   -1.06956100    3.42233300
 H                 -0.84009300   -1.53281600    3.94048200
 C                  2.53721300   -3.91201600   -1.49115100
 H                  1.52100800   -4.16853900   -1.81040200
 H                  3.16063600   -4.79208500   -1.68524700
 H                  2.90817000   -3.09186800   -2.11267900
 C                  2.02636000   -4.67798700    0.85998600
 H                  0.96876800   -4.85745500    0.64564400
 H                  2.11951600   -4.43241700    1.92323800
 H                  2.56988900   -5.61125500    0.67323900
 C                 -1.54269000    2.57750100    0.21687500
 C                 -1.06954600    3.34378300   -0.85814900
 H                 -1.07589000    2.93588700   -1.86725700
 C                 -0.61810100    4.64509400   -0.65036700
 H                 -0.26369200    5.23445900   -1.49183400
 C                 -0.62868400    5.19113500    0.63387400
 H                 -0.27647300    6.20603800    0.79655400
 C                 -1.10244400    4.43597400    1.70502600
 H                 -1.12451200    4.86238300    2.70444100
 C                 -1.56063400    3.13428400    1.49943000
 H                 -1.94701700    2.55791200    2.33503100
 C                 -3.81577400    1.24140300   -0.91701200
 C                 -4.62023300    2.29479100   -0.45631200
 H                 -4.28506200    2.91313200    0.37208000
 C                 -5.84312600    2.56405300   -1.06619800
 H                 -6.45853100    3.38108200   -0.69948500
 C                 -6.27348900    1.79471800   -2.14815100
 H                 -7.22557700    2.01100200   -2.62478100
 C                 -5.47462600    0.75713500   -2.62344000
 H                 -5.79847300    0.16332400   -3.47392400
 C                 -4.25068400    0.48551600   -2.01259400
 H                 -3.63049700   -0.31699100   -2.40189000
 C                  2.73649300    1.84544200   -1.13158300
 H                  1.99543500    2.65400300   -1.20551800
 H                  2.57040800    1.37642600   -0.15135700
 C                  4.72128600    3.69064800   -2.67248700
 H                  4.68430400    3.08074100   -3.58256100
 H                  5.69707600    4.18967900   -2.65268600
 H                  3.95383800    4.46887700   -2.75677500
 C                  4.58148100    3.75641700    0.42979500
 H                  3.83655200    4.55960300    0.39222200
 H                  5.57029800    4.22263300    0.50828600
 H                  4.40662000    3.17995700    1.34532300
 C                  5.80021200    1.29387900   -1.02134000
 H                  5.65043200    0.64335400   -0.15139500
 H                  6.79953200    1.73576700   -0.93491800
 H                  5.79803800    0.66767400   -1.92149000
 Y                 -0.10430000   -1.31528700   -0.57243600
 C                 -0.74705300   -1.15281100   -3.16335200
 H                 -1.45751000   -0.39718000   -2.81121600
 H                 -1.06147400   -1.53689000   -4.13083200
 C                  0.64473100   -0.72709100   -3.13791100
 C                  1.08950600    0.28543900   -2.30784200
 H                  0.32710100    0.95715500   -1.89412600
 C                  2.50278300    0.82533300   -2.25140100
 H                  3.22114200    0.00008200   -2.15383300
 H                  2.72694600    1.29355600   -3.22302500
 C                  1.58852600   -1.47216400   -4.04889000
 H                  1.50634200   -1.04221400   -5.05642000
 H                  2.63512400   -1.38589400   -3.74898300
 H                  1.33150500   -2.53310200   -4.13620000
 C                 -2.33926800   -3.93826600    1.11614200
 H                 -1.37261800   -4.23757900    1.51597000
 H                 -3.19481700   -4.06203000    1.77231900
 C                 -2.47790800   -3.46319200   -0.13782700
 C                 -1.30946000   -3.35457500   -1.03536500
 H                 -0.47307600   -3.99964400   -0.74736000
 C                 -1.35586800   -2.99409100   -2.41466900
 H                 -2.33940300   -2.83569700   -2.85163900
 H                 -0.68497900   -3.52673800   -3.08514800
 C                 -3.83983100   -3.09827500   -0.66812600
 H                 -3.89715300   -2.05462100   -0.99843200
 H                 -4.10743100   -3.72549600   -1.52879400
 H                 -4.60443900   -3.23693300    0.10041800
102
Y-P2trans-re
 P                 -2.07304000    0.47754700   -0.62853300
 Si                 4.30284300    0.31686900   -2.75234800
 O                  3.92935500    0.65314900    2.14112700
 N                  2.08393400   -0.56932600    1.80487200
 N                 -0.32906200    1.09944700    1.66148800
 C                  3.13401000   -1.52644300    2.27822300
 C                  4.39889100   -0.69908800    2.03708600
 H                  5.17803400   -0.84392900    2.78731100
 H                  4.81762800   -0.84172200    1.03321300
 C                  2.60406200    0.63872400    1.89378300
 C                  1.97601500    1.93528300    1.82177000
 C                  0.55614100    2.13676800    1.81486900
 C                  0.10291600    3.47603900    1.93386300
 H                 -0.96553000    3.65890000    1.94379900
 C                  0.97353000    4.54405300    2.00305400
 H                  0.57098300    5.55148500    2.07479000
 C                  2.36210800    4.34521400    1.96404000
 H                  3.04638600    5.18636500    2.00735600
 C                  2.84157800    3.05771700    1.87845100
 H                  3.91067300    2.88162200    1.86982000
 C                 -1.68770800    1.28095300    2.00184600
 C                 -2.68302100    1.00978700    1.03218300
 C                 -4.04015500    1.09063900    1.37709100
 H                 -4.79821100    0.87898700    0.62825500
 C                 -4.41848600    1.45604400    2.66446900
 H                 -5.47150800    1.52834400    2.92106900
 C                 -3.43803500    1.73511400    3.62284200
 H                 -3.72953500    2.01675300    4.63127700
 C                 -2.09037300    1.64344900    3.29995500
 H                 -1.32708900    1.84376200    4.04699700
 C                  3.12637500   -2.82776700    1.48653300
 H                  2.23119800   -3.42268600    1.70480700
 H                  3.98675600   -3.44775100    1.76244500
 H                  3.17480700   -2.64080300    0.40872300
 C                  2.94463500   -1.78401000    3.77844100
 H                  1.96650100   -2.22564300    3.98528000
 H                  3.01931000   -0.85040900    4.34604100
 H                  3.71475800   -2.47255200    4.14483500
 C                 -1.54816100    2.02302200   -1.48679900
 C                 -0.75787100    1.90613400   -2.63843400
 H                 -0.45281500    0.92499600   -2.99531100
 C                 -0.37796700    3.04224800   -3.35003800
 H                  0.22799100    2.94115400   -4.24640000
 C                 -0.77866500    4.30509700   -2.91341500
 H                 -0.48086000    5.19162600   -3.46650200
 C                 -1.56836500    4.42725100   -1.77105500
 H                 -1.89068900    5.40878100   -1.43399200
 C                 -1.95576200    3.29169500   -1.06006500
 H                 -2.58404800    3.39276600   -0.17965200
 C                 -3.59783000   -0.02786400   -1.54152700
 C                 -4.24032900    0.82401100   -2.44920400
 H                 -3.85006100    1.81976500   -2.63592300
 C                 -5.38622000    0.39687300   -3.11934200
 H                 -5.87593900    1.06523200   -3.82234400
 C                 -5.90347100   -0.87702800   -2.88952800
 H                 -6.79610200   -1.20561000   -3.41457700
 C                 -5.27026800   -1.73007200   -1.98576900
 H                 -5.66814700   -2.72476900   -1.80297800
 C                 -4.12028600   -1.30948300   -1.32183800
 H                 -3.62827800   -1.97855200   -0.62174900
 C                  2.66355200   -0.31988500   -1.98149500
 H                  1.88533100    0.41881200   -2.22446100
 H                  2.76840100   -0.29838800   -0.88693500
 C                  4.06309700    0.56664200   -4.61618200
 H                  3.81560000   -0.36936600   -5.12972900
 H                  4.98263700    0.95461600   -5.06949100
 H                  3.26373000    1.28772600   -4.82264300
 C                  4.74528600    1.96381300   -1.92694800
 H                  3.95693600    2.71068100   -2.07540000
 H                  5.67265800    2.37022700   -2.34664800
 H                  4.89347200    1.84410200   -0.84753300
 C                  5.68819500   -0.94606500   -2.45153600
 H                  5.85276000   -1.12540700   -1.38209400
 H                  6.63298000   -0.57878600   -2.86876900
 H                  5.47470300   -1.91012400   -2.92717600
 Y                 -0.06790600   -1.03956800    0.99681000
 C                 -1.09869500   -3.64118000   -1.62138600
 H                 -1.64284200   -2.70333600   -1.78633400
 H                 -1.37498700   -4.31247000   -2.44914700
 C                  0.38835500   -3.36949900   -1.71757800
 C                  0.83948300   -2.12777300   -2.02049500
 H                  0.07725600   -1.35626500   -2.17477100
 C                  2.22949800   -1.71892000   -2.44071200
 H                  2.96952200   -2.46091100   -2.12097300
 H                  2.24554600   -1.75249400   -3.54179200
 C                  1.27424800   -4.58062000   -1.60856400
 H                  1.07207200   -5.26106900   -2.44703300
 H                  2.33974900   -4.34325200   -1.62706700
 H                  1.06788200   -5.15204800   -0.69526400
 C                 -0.90654400   -2.22299900    2.94519300
 H                  0.02470800   -2.70311500    3.26193300
 H                 -1.43465300   -1.75216100    3.77248400
 C                 -1.68202900   -2.94440800    1.97288600
 C                 -1.02827800   -3.51365200    0.89214200
 H                  0.05499800   -3.66156800    1.03553300
 C                 -1.56643900   -4.26567300   -0.29198700
 H                 -2.66120200   -4.29118200   -0.28681400
 H                 -1.24984300   -5.31740800   -0.24049500
 C                 -3.18387800   -2.87521100    2.08293300
 H                 -3.70874100   -3.23717200    1.19649100
 H                 -3.49224000   -3.50335500    2.92802400
 H                 -3.52629100   -1.85823200    2.30470400
102
Y-C2cis-si
 P                 -2.28088300    0.56536300   -0.12095100
 Si                 3.77069500    3.53002000   -0.98383900
 O                  3.87036100   -1.65758900    2.02893000
 N                  2.33656200   -1.87883800    0.40040900
 N                 -0.32372000   -1.05606000    1.38573800
 C                  3.44762100   -2.82789200    0.06375100
 C                  4.57282600   -2.30134000    0.96134200
 H                  5.20323600   -3.08241000    1.39034500
 H                  5.20109300   -1.55439400    0.45913000
 C                  2.63423300   -1.36680500    1.56921800
 C                  1.83634800   -0.56841300    2.47489700
 C                  0.40834900   -0.52560500    2.43378100
 C                 -0.23623100    0.12573600    3.51723500
 H                 -1.31928500    0.16772100    3.52382800
 C                  0.46801300    0.74258900    4.53195500
 H                 -0.07884500    1.24964600    5.32302700
 C                  1.87015100    0.73584700    4.54049400
 H                  2.42531000    1.22856700    5.33232900
 C                  2.53143700    0.07696800    3.52700600
 H                  3.61449200    0.03094700    3.53016000
 C                 -1.66182200   -1.41089900    1.69276400
 C                 -2.75056100   -0.76238300    1.06923800
 C                 -4.06285200   -1.14139400    1.38424500
 H                 -4.89766900   -0.63040700    0.91255300
 C                 -4.30910400   -2.15993300    2.30171100
 H                 -5.33076900   -2.44240000    2.53913800
 C                 -3.23510700   -2.80536200    2.91789100
 H                 -3.41680900   -3.60041000    3.63645400
 C                 -1.92791200   -2.43497800    2.61795400
 H                 -1.08941500   -2.92549100    3.10593900
 C                  3.85923300   -2.79056500   -1.40097300
 H                  3.04990500   -3.11654200   -2.05945600
 H                  4.70622100   -3.46610200   -1.56716600
 H                  4.16901200   -1.78432300   -1.69684800
 C                  3.03272200   -4.23725100    0.50455200
 H                  2.10881200   -4.54364600    0.00885400
 H                  2.86045500   -4.26832100    1.58586800
 H                  3.81564400   -4.96429700    0.25972500
 C                 -2.26637300    2.10041000    0.91917200
 C                 -1.48481600    3.18956000    0.51338600
 H                 -0.87740100    3.11958500   -0.38480300
 C                 -1.49200500    4.37832000    1.24365500
 H                 -0.88669000    5.21851400    0.91394600
 C                 -2.27420300    4.48580500    2.39176500
 H                 -2.27863100    5.40981900    2.96342600
 C                 -3.05525300    3.40528600    2.80264700
 H                 -3.67238400    3.48695900    3.69351600
 C                 -3.05460700    2.21977100    2.07096900
 H                 -3.67172700    1.38743700    2.39712600
 C                 -3.78087200    0.82524400   -1.18674800
 C                 -4.13210100    2.12256800   -1.58673200
 H                 -3.59686400    2.97990600   -1.18898400
 C                 -5.18091500    2.33162400   -2.48080400
 H                 -5.44095000    3.34592300   -2.77155500
 C                 -5.89881300    1.25165800   -2.99133200
 H                 -6.71952200    1.41732000   -3.68357400
 C                 -5.56177800   -0.04272600   -2.59919800
 H                 -6.12227200   -0.89284500   -2.97943600
 C                 -4.50998900   -0.25544400   -1.70866300
 H                 -4.28228100   -1.27318600   -1.40403400
 C                  2.60691400    2.33352800   -0.03064900
 H                  2.11697300    2.94223200    0.74138000
 H                  3.21678300    1.60250000    0.51754900
 C                  5.03176000    2.59613100   -2.05240200
 H                  5.58992200    1.86121300   -1.45985000
 H                  5.76013300    3.29820600   -2.47477300
 H                  4.55282400    2.07367900   -2.88751600
 C                  2.72567000    4.67434300   -2.07728400
 H                  2.20800200    4.12140700   -2.86988200
 H                  3.36074800    5.42414200   -2.56294700
 H                  1.97293000    5.21224700   -1.48907400
 C                  4.69226700    4.53982400    0.32840500
 H                  3.99774800    5.10678800    0.95900900
 H                  5.37641000    5.25635400   -0.14049000
 H                  5.28828700    3.89374900    0.98352000
 C                  0.06053000    0.29555400   -3.14494300
 H                 -0.49812800    1.03812000   -2.57410000
 H                 -0.36512700    0.06737500   -4.11657700
 C                  1.44455200    0.15559200   -2.95827900
 C                  2.07556500    0.53140000   -1.76106900
 H                  3.13995500    0.33414100   -1.66822900
 C                  1.52698300    1.60422500   -0.84132200
 H                  0.77135400    1.22922000   -0.09852500
 H                  0.94584800    2.32413600   -1.43584100
 C                  2.24578200   -0.54310800   -4.03370900
 H                  2.58630200    0.20760500   -4.75786800
 H                  3.13685400   -1.04069600   -3.64224500
 H                  1.64939900   -1.27330200   -4.59203400
 C                  0.51502600   -3.75500600   -2.17624000
 H                  0.73905700   -3.06732600   -2.99205300
 H                  1.21655200   -4.56957200   -2.03274600
 C                 -0.65275000   -3.70403200   -1.48810700
 C                 -1.61606800   -2.62021700   -1.72150200
 H                 -2.37347400   -2.46567100   -0.95454000
 C                 -1.64475400   -1.86481400   -2.85605500
 H                 -1.06003100   -2.13397500   -3.72918700
 H                 -2.39838600   -1.09701400   -2.99689200
 C                 -1.01673700   -4.72214200   -0.44377700
 H                 -1.26980700   -4.24323800    0.50948700
 H                 -1.90678200   -5.27652700   -0.76755300
 H                 -0.21150400   -5.44123200   -0.27428300
 Y                  0.37623200   -1.05815100   -0.80023500
102
Y-TS2cis-si, 181.88i
 P                 -2.23482100    0.51665100   -0.08924100
 Si                 3.53910600    3.73868600   -0.87861400
 O                  3.89721200   -1.64739300    2.03527500
 N                  2.40103100   -1.84437100    0.36896200
 N                 -0.30972400   -1.20026300    1.35158600
 C                  3.55557000   -2.73012700    0.00449200
 C                  4.64263500   -2.20395500    0.94795200
 H                  5.29956600   -2.97910100    1.34680200
 H                  5.24642800   -1.40630200    0.49572200
 C                  2.65603200   -1.38650600    1.57083800
 C                  1.80553200   -0.68721100    2.50935000
 C                  0.37679900   -0.71311100    2.44726800
 C                 -0.31420500   -0.17873100    3.56561800
 H                 -1.39768400   -0.19587500    3.55874300
 C                  0.34425700    0.39859000    4.63267200
 H                 -0.23811600    0.81521700    5.45071500
 C                  1.74462100    0.46787800    4.66163800
 H                  2.26292700    0.93151000    5.49491000
 C                  2.45207500   -0.08156900    3.61492300
 H                  3.53594500   -0.07150000    3.63185300
 C                 -1.65378100   -1.59587200    1.57992800
 C                 -2.72728000   -0.91384900    0.96534700
 C                 -4.04395300   -1.33870800    1.18671400
 H                 -4.86658000   -0.80393400    0.71975600
 C                 -4.30923700   -2.43259200    2.00757400
 H                 -5.33436100   -2.75090400    2.17427200
 C                 -3.25102300   -3.10782100    2.61879400
 H                 -3.44833900   -3.96145300    3.26203300
 C                 -1.93891900   -2.69447400    2.40762300
 H                 -1.11223700   -3.21331900    2.88615200
 C                  3.99178200   -2.60332900   -1.44844200
 H                  3.21650100   -2.94578400   -2.13795700
 H                  4.88003900   -3.22108300   -1.62403600
 H                  4.25035200   -1.56886300   -1.69306800
 C                  3.19344800   -4.17626800    0.36558000
 H                  2.29576900   -4.49810400   -0.16701200
 H                  2.99980300   -4.26919600    1.43976300
 H                  4.01333500   -4.85510400    0.10383900
 C                 -2.25436100    1.94724900    1.09179800
 C                 -1.48806500    3.08265100    0.79883200
 H                 -0.87886200    3.11151100   -0.10031300
 C                 -1.51397600    4.19344600    1.64215000
 H                 -0.91982300    5.07048400    1.39948700
 C                 -2.30118700    4.17677900    2.79183900
 H                 -2.32019400    5.03964700    3.45193400
 C                 -3.06881000    3.05080900    3.09006900
 H                 -3.69070900    3.03619400    3.98127600
 C                 -3.04865400    1.94276600    2.24573800
 H                 -3.65474100    1.07384400    2.48589300
 C                 -3.70465800    0.87637500   -1.16949200
 C                 -4.07799100    2.20537500   -1.41631800
 H                 -3.58247600    3.01776200   -0.89310900
 C                 -5.09845400    2.50227400   -2.31847800
 H                 -5.37642200    3.53909200   -2.48810900
 C                 -5.76566700    1.47993100   -2.99020500
 H                 -6.56449600    1.71307300   -3.68859200
 C                 -5.40687900    0.15431800   -2.75091200
 H                 -5.92871900   -0.65340600   -3.25755100
 C                 -4.38323400   -0.14575100   -1.85316900
 H                 -4.13923400   -1.18847200   -1.67218800
 C                  2.54062000    2.37909500    0.04457600
 H                  2.05096600    2.88406200    0.88812400
 H                  3.24169200    1.66556200    0.49887400
 C                  4.74558300    2.99906600   -2.14280900
 H                  5.42279300    2.27257100   -1.67794300
 H                  5.36522700    3.79375000   -2.57454400
 H                  4.22238600    2.50351100   -2.96785200
 C                  2.32614000    4.89939900   -1.76206900
 H                  1.77960800    4.38775900   -2.56303200
 H                  2.86450500    5.73742700   -2.21965200
 H                  1.59352300    5.32185400   -1.06432900
 C                  4.50934000    4.68752100    0.44246600
 H                  3.83889800    5.14164800    1.18101900
 H                  5.09807200    5.49235600   -0.01246200
 H                  5.20481400    4.03182000    0.97923900
 C                  0.02652600    0.33645200   -3.13858000
 H                 -0.53517000    1.04951700   -2.53334000
 H                 -0.30637200    0.31399600   -4.17167400
 C                  1.44166900    0.25155700   -2.93732400
 C                  2.05910800    0.64699100   -1.75876100
 H                  3.12868100    0.47441800   -1.67031600
 C                  1.47309000    1.61662600   -0.75358700
 H                  0.79224900    1.14417400   -0.00088400
 H                  0.81237000    2.31959900   -1.27973700
 C                  2.26272300   -0.36896500   -4.04443600
 H                  2.43496400    0.38796400   -4.82039100
 H                  3.24109800   -0.71238300   -3.69883000
 H                  1.74912400   -1.20464400   -4.53352300
 C                  0.67125300   -3.51315600   -2.29462300
 H                  0.96695300   -2.80992800   -3.07375100
 H                  1.33722700   -4.35420100   -2.13825900
 C                 -0.58360300   -3.49613200   -1.75074400
 C                 -1.47345400   -2.37840000   -1.98511800
 H                 -2.35102400   -2.29403800   -1.35025900
 C                 -1.32549500   -1.51408200   -3.07735500
 H                 -0.77772500   -1.86445600   -3.94750900
 H                 -2.13049200   -0.81631500   -3.28333700
 C                 -1.05471500   -4.58742800   -0.82779100
 H                 -1.50521200   -4.18177300    0.08478700
 H                 -1.83058500   -5.17496100   -1.33484400
 H                 -0.24428900   -5.26626300   -0.54936800
 Y                  0.40920100   -1.11003600   -0.81783700
102
Y-P2cis-si
 P                 -1.87441400    0.70855400   -0.00144500
 Si                 3.43922100    3.78455000    1.51336700
 O                  2.90504300   -3.66373300    1.48977400
 N                  2.04847300   -2.40145600   -0.15957700
 N                 -0.82781800   -2.00753500    0.24838600
 C                  3.26065900   -3.07768000   -0.73132300
 C                  3.97611800   -3.51909600    0.54840500
 H                  4.48713700   -4.47997500    0.46767200
 H                  4.67172400   -2.76042000    0.93037900
 C                  1.87984400   -2.91220400    1.04066200
 C                  0.74471800   -2.84975100    1.93442200
 C                 -0.57885400   -2.51782700    1.50255600
 C                 -1.62380800   -2.70247500    2.44342000
 H                 -2.63788100   -2.46185300    2.14429700
 C                 -1.38054500   -3.13159000    3.73264600
 H                 -2.21523000   -3.23442900    4.42152800
 C                 -0.07623300   -3.41676800    4.16394200
 H                  0.11420900   -3.74557500    5.18057500
 C                  0.96008000   -3.28323900    3.26608600
 H                  1.97248800   -3.52612600    3.56849500
 C                 -2.16299700   -2.01879500   -0.22972000
 C                 -2.84273400   -0.79981800   -0.46065400
 C                 -4.15253000   -0.81924900   -0.95868300
 H                 -4.68822200    0.11288900   -1.11239400
 C                 -4.78646500   -2.02759300   -1.23614800
 H                 -5.80445500   -2.03005200   -1.61547300
 C                 -4.11395000   -3.23216000   -1.01507200
 H                 -4.60480100   -4.17717300   -1.23181100
 C                 -2.81630800   -3.22827600   -0.51709900
 H                 -2.28814000   -4.16095200   -0.33716200
 C                  4.12932500   -2.15562600   -1.57269500
 H                  3.58800000   -1.79745300   -2.45220300
 H                  5.01351000   -2.69685500   -1.92786200
 H                  4.47530600   -1.29517200   -0.99143500
 C                  2.79969200   -4.29774000   -1.53843600
 H                  2.14332400   -3.99176200   -2.35626600
 H                  2.24933900   -4.99957400   -0.90226900
 H                  3.66260100   -4.82314100   -1.96365600
 C                 -2.25231400    0.86245000    1.81000800
 C                 -1.23525700    1.10081600    2.73918200
 H                 -0.20389400    1.18457500    2.41242200
 C                 -1.53273100    1.23290600    4.09671600
 H                 -0.73291800    1.41514100    4.80948200
 C                 -2.85020500    1.12851100    4.53472500
 H                 -3.08296000    1.23142700    5.59110500
 C                 -3.87238500    0.89271200    3.61335500
 H                 -4.90258200    0.81321000    3.95007700
 C                 -3.57660200    0.75986800    2.25998700
 H                 -4.37954300    0.57564000    1.55153300
 C                 -2.75818700    2.18382000   -0.69308200
 C                 -2.71245400    3.37677400    0.04565000
 H                 -2.26614900    3.38758100    1.03638400
 C                 -3.25275500    4.55344000   -0.46868000
 H                 -3.21197800    5.46453100    0.12223800
 C                 -3.85304300    4.56052500   -1.72686800
 H                 -4.28139900    5.47658200   -2.12390700
 C                 -3.90741400    3.38183800   -2.46827100
 H                 -4.38254800    3.37243000   -3.44571500
 C                 -3.35890600    2.20446100   -1.96060000
 H                 -3.42239900    1.29920900   -2.55506000
 C                  2.71089800    2.01665300    1.73664300
 H                  2.11593000    2.04719100    2.66008600
 H                  3.53714400    1.32137500    1.94231100
 C                  4.86490000    3.79402800    0.26363900
 H                  5.64201100    3.07228300    0.54117500
 H                  5.33260100    4.78520700    0.23681400
 H                  4.52833100    3.55914400   -0.75160500
 C                  2.06064600    4.95769500    0.94857300
 H                  1.67024900    4.68824700   -0.03982100
 H                  2.43818600    5.98453800    0.88251500
 H                  1.22339700    4.95969200    1.65637200
 C                  4.08808100    4.30590900    3.21407700
 H                  3.28330800    4.34277300    3.95723600
 H                  4.54138200    5.30255400    3.16523200
 H                  4.85356000    3.61230700    3.58079300
 C                  1.13544100    2.23032000   -2.41833400
 H                  0.43484700    2.44985200   -1.60451000
 H                  1.45816800    3.20391100   -2.81589400
 C                  2.38088900    1.53032400   -1.92369100
 C                  2.61833500    1.15720500   -0.64013000
 H                  3.58154100    0.68485800   -0.44408300
 C                  1.82780600    1.44269700    0.61021700
 H                  1.38110400    0.50757200    1.01861100
 H                  0.98738600    2.11460500    0.40784100
 C                  3.47660500    1.36758900   -2.94691700
 H                  3.82708700    2.36351600   -3.25077900
 H                  4.33483900    0.82088000   -2.54842900
 H                  3.14293700    0.87039800   -3.86342200
 C                  0.98794400   -1.56201000   -3.43444000
 H                  1.85201900   -0.91184600   -3.60023400
 H                  1.13868100   -2.58917700   -3.75580100
 C                 -0.30180400   -0.99798400   -3.53906200
 C                 -0.56280800    0.34305000   -3.23063800
 H                 -1.61212900    0.62080200   -3.22697100
 C                  0.37600600    1.49835200   -3.56052700
 H                  1.09826400    1.17609400   -4.32094500
 H                 -0.23985300    2.26453300   -4.04595800
 C                 -1.46671300   -1.93600800   -3.76748900
 H                 -2.39690500   -1.56840300   -3.32491200
 H                 -1.62599900   -2.02127200   -4.85051100
 H                 -1.27237100   -2.94454500   -3.38825300
 Y                  0.51677000   -0.78680300   -1.07413400
102
Y-C2cis-re
 P                 -2.15696000    0.95463200   -0.11277100
 Si                 4.58289900    2.76274200   -0.63847200
 O                  3.60112500   -2.73712100    0.94381000
 N                  1.59476100   -2.59396300   -0.04229600
 N                 -0.18485400   -0.67368000    1.43418200
 C                  2.18518600   -3.89838800   -0.48402300
 C                  3.66065400   -3.66439600   -0.15057900
 H                  4.19059600   -4.55479200    0.19116700
 H                  4.21525100   -3.19285600   -0.97186200
 C                  2.42212800   -2.09268600    0.85305500
 C                  2.25373500   -0.98371400    1.76531100
 C                  0.99154200   -0.38190100    2.09743700
 C                  1.01296100    0.58553800    3.13813400
 H                  0.07709200    1.05711900    3.41374100
 C                  2.17269500    0.96460000    3.77957800
 H                  2.12575400    1.72644600    4.55373900
 C                  3.40647100    0.39230600    3.43048800
 H                  4.32189400    0.69195900    3.93040100
 C                  3.43044700   -0.56408300    2.44183600
 H                  4.36985200   -1.02951300    2.16797500
 C                 -1.39613100   -0.47585100    2.13846800
 C                 -2.46358800    0.25222100    1.56219700
 C                 -3.67946800    0.37765600    2.24464300
 H                 -4.49640000    0.92635300    1.78474200
 C                 -3.85461300   -0.19456200    3.50093200
 H                 -4.80116900   -0.08694900    4.02270800
 C                 -2.80190500   -0.90649000    4.08007500
 H                 -2.92574800   -1.36222200    5.05916900
 C                 -1.59386000   -1.04935700    3.40763200
 H                 -0.78163900   -1.61344600    3.85843800
 C                  1.96092400   -4.17384400   -1.96444600
 H                  0.89952500   -4.32659600   -2.18864200
 H                  2.48290700   -5.08989400   -2.26254400
 H                  2.33604300   -3.35519300   -2.58540900
 C                  1.62739700   -5.03023600    0.38918600
 H                  0.54196900   -5.11644100    0.29305800
 H                  1.85844700   -4.85762700    1.44577100
 H                  2.06853900   -5.98883900    0.09332900
 C                 -1.48658100    2.65239700    0.18962200
 C                 -1.13909200    3.42990900   -0.92529800
 H                 -1.27086500    3.03683300   -1.93162900
 C                 -0.64872200    4.72245200   -0.75562800
 H                 -0.39186600    5.32006700   -1.62615300
 C                 -0.49370400    5.24868400    0.52786400
 H                 -0.11191500    6.25733200    0.65989200
 C                 -0.83879500    4.48113600    1.63855000
 H                 -0.73094100    4.89120900    2.63924000
 C                 -1.33530200    3.18754500    1.47265000
 H                 -1.62164600    2.60277000    2.34195000
 C                 -3.81114900    1.32170800   -0.84814400
 C                 -4.59431100    2.39741000   -0.40338400
 H                 -4.23033000    3.04327600    0.39138300
 C                 -5.83101000    2.65577900   -0.99043700
 H                 -6.43060200    3.49009300   -0.63665800
 C                 -6.29442400    1.85472400   -2.03492200
 H                 -7.25672300    2.06306500   -2.49426400
 C                 -5.51371800    0.79788600   -2.49914100
 H                 -5.86120000    0.18397300   -3.32580400
 C                 -4.27690300    0.53708700   -1.91045900
 H                 -3.66181200   -0.27245500   -2.29470100
 C                  2.84033700    1.98086000   -0.75420100
 H                  2.12086500    2.80598800   -0.85846100
 H                  2.60941000    1.50009400    0.20661700
 C                  4.88535400    3.86049000   -2.15709500
 H                  4.86308600    3.28688100   -3.09093800
 H                  5.86604800    4.34616000   -2.09378800
 H                  4.12867700    4.65043800   -2.22952200
 C                  4.65821700    3.81660000    0.93528800
 H                  3.91290100    4.61998100    0.90901800
 H                  5.64444000    4.28066400    1.05074600
 H                  4.46537300    3.20890700    1.82664800
 C                  5.90370700    1.39946200   -0.56661800
 H                  5.73183700    0.72547000    0.28071100
 H                  6.90300100    1.83400800   -0.44813100
 H                  5.91469400    0.79855400   -1.48370000
 C                 -0.60511000   -0.56471100   -3.32567700
 H                 -1.34991700    0.16660100   -3.00596700
 H                 -0.90844200   -1.17578300   -4.17087600
 C                  0.75777300   -0.26564800   -3.15251600
 C                  1.20464200    0.53020200   -2.07669000
 H                  0.46888900    1.25134500   -1.69244100
 C                  2.64429800    0.98509500   -1.90339600
 H                  3.31030600    0.12275200   -1.75488200
 H                  2.98081300    1.45100500   -2.84386200
 C                  1.76806800   -0.94865600   -4.04272800
 H                  2.05947100   -0.24621400   -4.83483100
 H                  2.68763200   -1.22155900   -3.51621100
 H                  1.35450900   -1.83573700   -4.53230000
 C                 -3.83490100   -2.60109600    0.04583900
 H                 -4.15143300   -2.10885100   -0.86834700
 H                 -4.49652100   -2.49676000    0.89981200
 C                 -2.69912600   -3.31429300    0.13575200
 C                 -1.77345100   -3.50220000   -1.00111900
 H                 -0.95144400   -4.19005700   -0.79812500
 C                 -1.87850200   -3.03968700   -2.27472300
 H                 -2.71883600   -2.44061400   -2.61404400
 H                 -1.20246400   -3.38614600   -3.04933000
 C                 -2.31601700   -4.03608600    1.40271600
 H                 -2.26806400   -5.11971300    1.23060400
 H                 -1.33090900   -3.71785400    1.76543300
 H                 -3.04149900   -3.85204100    2.19821900
 Y                 -0.14766300   -1.18953200   -0.80540400
102
Y-TS2cis-re, 184.19i
 P                 -2.23197700    0.67253900   -0.14891300
 Si                 3.96369400    3.15650000   -0.92086400
 O                  3.98963200   -1.79264600    1.26940700
 N                  2.04464400   -2.15468600    0.20871000
 N                 -0.17425500   -0.68499700    1.55590900
 C                  2.94933200   -3.29675200   -0.15919100
 C                  4.31221500   -2.71775700    0.22586600
 H                  5.01254900   -3.45181200    0.62793200
 H                  4.78543500   -2.16350900   -0.59476800
 C                  2.69539300   -1.44867300    1.11364500
 C                  2.24039000   -0.40607800    1.99958800
 C                  0.85930700   -0.12704400    2.27345700
 C                  0.60749200    0.79427900    3.32822900
 H                 -0.42200800    1.01542100    3.58127300
 C                  1.61588300    1.43161700    4.01788600
 H                  1.35553400    2.14101100    4.79963400
 C                  2.96430300    1.18587200    3.71311400
 H                  3.75996200    1.69124500    4.25091100
 C                  3.25513700    0.27496300    2.72474500
 H                  4.28871100    0.04867100    2.49138000
 C                 -1.45626500   -0.66454300    2.16303100
 C                 -2.55456600   -0.04923800    1.52072500
 C                 -3.82399000   -0.09600900    2.11144700
 H                 -4.66884500    0.36179400    1.60561900
 C                 -4.01876200   -0.72936100    3.33533900
 H                 -5.00800600   -0.75386100    3.78332800
 C                 -2.93539300   -1.33280000    3.97740000
 H                 -3.07628200   -1.83546000    4.93076000
 C                 -1.67279200   -1.30350900    3.39627200
 H                 -0.82916700   -1.77751700    3.89125000
 C                  2.90369100   -3.65875200   -1.63631700
 H                  1.93309200   -4.06948700   -1.92796700
 H                  3.65440300   -4.42675200   -1.85477800
 H                  3.12043800   -2.78967100   -2.26277100
 C                  2.62046200   -4.50358400    0.72929400
 H                  1.59113300   -4.84157000    0.58249000
 H                  2.74493100   -4.25293200    1.78824100
 H                  3.28693500   -5.34139200    0.49449300
 C                 -1.71137300    2.42360600    0.15754700
 C                 -1.42577400    3.22348400   -0.95920000
 H                 -1.50964200    2.81285300   -1.96375400
 C                 -1.06763200    4.55960200   -0.79637800
 H                 -0.86101600    5.17312100   -1.66932100
 C                 -0.98338400    5.10945400    0.48379700
 H                 -0.70603700    6.15226200    0.61131500
 C                 -1.26952100    4.32117600    1.59644600
 H                 -1.21905500    4.74843800    2.59444500
 C                 -1.63585300    2.98416200    1.43582100
 H                 -1.88301900    2.38406200    2.30598500
 C                 -3.89993400    0.94867900   -0.90907600
 C                 -4.74978700    1.96095400   -0.43599900
 H                 -4.43321700    2.59439600    0.38834000
 C                 -5.99192800    2.17413500   -1.02856400
 H                 -6.64080300    2.95913900   -0.64968200
 C                 -6.39775600    1.39134200   -2.11015300
 H                 -7.36486200    1.56338300   -2.57443600
 C                 -5.55338700    0.39863300   -2.60193700
 H                 -5.85587700   -0.20365400   -3.45435300
 C                 -4.31156600    0.18175700   -2.00535900
 H                 -3.65820700   -0.58405700   -2.41194500
 C                  2.34467900    2.13907300   -1.02332800
 H                  1.50912600    2.84908500   -1.09259700
 H                  2.21602000    1.61733800   -0.06434000
 C                  4.15304700    4.22152900   -2.47994600
 H                  4.22091300    3.61321800   -3.38942300
 H                  5.06503100    4.82705000   -2.42248800
 H                  3.30698600    4.90872700   -2.59665600
 C                  3.86150200    4.26441900    0.61182200
 H                  3.00435300    4.94459700    0.54921900
 H                  4.76574400    4.87473700    0.71732000
 H                  3.74904100    3.66677700    1.52348000
 C                  5.44558400    1.97651400   -0.77373200
 H                  5.33654700    1.30835100    0.08861200
 H                  6.37694500    2.53900400   -0.64131700
 H                  5.56302800    1.35884600   -1.67214600
 C                 -0.58275400   -1.30930300   -3.21525100
 H                 -1.44189600   -0.71290900   -2.88976500
 H                 -0.78836600   -1.81699500   -4.15289600
 C                  0.70229000   -0.64996200   -3.14935400
 C                  0.95326700    0.40919600   -2.29651100
 H                  0.09078600    0.94497000   -1.88835500
 C                  2.27361000    1.13843400   -2.18119800
 H                  3.09774500    0.41698200   -2.09464400
 H                  2.45212400    1.66901100   -3.13045900
 C                  1.78217000   -1.19477200   -4.05253400
 H                  1.70440800   -0.68651700   -5.02316400
 H                  2.79229300   -1.01052800   -3.67949400
 H                  1.66314700   -2.26605200   -4.24106300
 C                 -2.82147600   -2.71357100   -0.40873800
 H                 -2.98802800   -2.30970400   -1.40283400
 H                 -3.58398500   -2.49899800    0.33149900
 C                 -1.80655700   -3.58349200   -0.14954800
 C                 -0.75336500   -3.83064400   -1.12549600
 H                  0.08872300   -4.44402400   -0.81566600
 C                 -0.86251700   -3.46923200   -2.47369900
 H                 -1.84918100   -3.33479700   -2.90778600
 H                 -0.11207400   -3.83344300   -3.16855000
 C                 -1.69312000   -4.28244800    1.18055200
 H                 -1.88500900   -5.35479100    1.04610000
 H                 -0.68939600   -4.18690000    1.61221400
 H                 -2.41351500   -3.89195100    1.90254200
 Y                 -0.07775000   -1.46865300   -0.61512500
102
Y-P2cis-re
 P                 -2.20912600    0.63527000   -0.19913000
 Si                 3.85853900    2.82541000   -1.59231700
 O                  3.93571000   -0.98862100    1.97908700
 N                  2.15192400   -1.63736600    0.77898200
 N                 -0.33750800   -0.44651900    1.85798900
 C                  3.25886700   -2.59475200    0.43829600
 C                  4.48180900   -1.84078000    0.96821000
 H                  5.23295000   -2.48133700    1.43391000
 H                  4.95648000   -1.21119700    0.20506200
 C                  2.62104900   -0.84290300    1.71912700
 C                  1.95758600    0.14592600    2.53383600
 C                  0.53533800    0.27140600    2.64472400
 C                  0.06153200    1.20684700    3.60491300
 H                 -1.00820800    1.32017500    3.73128700
 C                  0.90921300    1.98428800    4.36569200
 H                  0.48445600    2.69216600    5.07332200
 C                  2.30099700    1.87937600    4.22680500
 H                  2.96998600    2.49586900    4.81845400
 C                  2.80147000    0.96740200    3.32609300
 H                  3.87334500    0.85441800    3.21619100
 C                 -1.69311100   -0.49329400    2.28405000
 C                 -2.72106900    0.01195600    1.45832900
 C                 -4.05949600   -0.09448100    1.85560900
 H                 -4.84479100    0.28239300    1.20650200
 C                 -4.39014900   -0.68148000    3.07376800
 H                 -5.43053700   -0.75476800    3.37698600
 C                 -3.37720000   -1.17931200    3.89599700
 H                 -3.62699900   -1.64863100    4.84397000
 C                 -2.04511800   -1.08792900    3.50554200
 H                 -1.25591800   -1.47943200    4.14216700
 C                  3.36839900   -2.85145100   -1.05634000
 H                  2.46692800   -3.34135700   -1.43502900
 H                  4.21925800   -3.51050800   -1.26440100
 H                  3.51936100   -1.91725700   -1.60582200
 C                  3.05472800   -3.89816400    1.21523000
 H                  2.12142800   -4.38210700    0.92165000
 H                  3.02075500   -3.71036200    2.29388100
 H                  3.87702500   -4.59411100    1.01261400
 C                 -1.74705200    2.40901700    0.02655100
 C                 -1.23138100    3.10233900   -1.07857000
 H                 -1.11471900    2.59815800   -2.03610600
 C                 -0.89935300    4.45091100   -0.97199400
 H                 -0.51406200    4.98272600   -1.83787500
 C                 -1.06983600    5.11772000    0.24236300
 H                 -0.81039400    6.16944700    0.32657500
 C                 -1.58503900    4.43495300    1.34246000
 H                 -1.73118100    4.95372200    2.28602800
 C                 -1.92719500    3.08638400    1.23631200
 H                 -2.34874800    2.56546000    2.09028600
 C                 -3.78067200    0.74963900   -1.17109800
 C                 -4.56392100    1.91270300   -1.15559400
 H                 -4.24932800    2.77409800   -0.57397200
 C                 -5.74851000    1.97324600   -1.88775200
 H                 -6.34604400    2.88058900   -1.86653700
 C                 -6.16546900    0.87813700   -2.64324800
 H                 -7.08817600    0.92947100   -3.21457900
 C                 -5.39339200   -0.28245000   -2.66505200
 H                 -5.71153500   -1.14002000   -3.25178500
 C                 -4.20718100   -0.34393500   -1.93679100
 H                 -3.61915600   -1.25633100   -1.96509500
 C                  2.39872300    1.58398900   -1.47422500
 H                  1.49572800    2.17929300   -1.27518300
 H                  2.55610400    0.96409100   -0.57974600
 C                  3.63523000    3.91210300   -3.13021400
 H                  3.67734400    3.32996200   -4.05797600
 H                  4.43007600    4.66520200   -3.18144100
 H                  2.67753000    4.44505900   -3.10788800
 C                  3.82523600    3.89045900   -0.02776600
 H                  2.89117300    4.45975600    0.04073900
 H                  4.65477400    4.60677500   -0.02301300
 H                  3.90708500    3.27625700    0.87621900
 C                  5.50039900    1.88060200   -1.70700700
 H                  5.66139600    1.25066700   -0.82395000
 H                  6.34151900    2.58098100   -1.76581600
 H                  5.54596200    1.24155800   -2.59658900
 C                 -0.73005400   -1.93540300   -3.12633500
 H                 -1.37301000   -1.30060800   -2.48959400
 H                 -1.17723400   -1.82486800   -4.12646300
 C                  0.67019400   -1.35838100   -3.17527200
 C                  0.92419600   -0.14774000   -2.61937300
 H                  0.06352000    0.38889800   -2.19401800
 C                  2.17392400    0.69136800   -2.70200500
 H                  3.05303500    0.06133100   -2.87950300
 H                  2.08047900    1.32476700   -3.59787000
 C                  1.66190300   -2.11761900   -4.00997700
 H                  1.31008100   -2.13229000   -5.05102700
 H                  2.65579400   -1.66771500   -4.00628000
 H                  1.75411400   -3.16238500   -3.69710000
 C                 -1.98763000   -2.98389500    0.06013900
 H                 -2.56947300   -2.60237800   -0.78296800
 H                 -2.55682300   -3.06778600    0.98222500
 C                 -0.96736300   -3.92398700   -0.21234200
 C                 -0.23272000   -3.88525900   -1.40092200
 H                  0.56986800   -4.61473700   -1.49397600
 C                 -0.83965700   -3.42201700   -2.72454300
 H                 -1.90996400   -3.67643600   -2.73566100
 H                 -0.38923900   -4.01983200   -3.52461800
 C                 -0.55419500   -4.85455400    0.90507000
 H                 -1.37906300   -5.55379900    1.08972000
 H                  0.32784500   -5.44731400    0.65024400
 H                 -0.37253400   -4.32884800    1.85011800
 Y                 -0.03542800   -1.44516400   -0.17319400
102
Y-TS2anti-syn, 48.87i
 P                 -2.14169700    0.90603300   -0.19766700
 Si                 4.37757000    1.89503300   -2.04034400
 O                  3.83858400   -1.37223300    2.36212200
 N                  2.09222400   -1.67478600    0.99158400
 N                 -0.14920100    0.08161800    1.86356900
 C                  2.86994400   -2.95128700    0.92432400
 C                  4.19142100   -2.52954200    1.58851300
 H                  4.60271700   -3.27670300    2.26951000
 H                  4.95786700   -2.23192300    0.86260900
 C                  2.67204800   -0.90756500    1.88582300
 C                  2.23871700    0.35953200    2.43428100
 C                  0.87171100    0.78756100    2.46945100
 C                  0.60641200    2.00441600    3.14975500
 H                 -0.41864700    2.35722200    3.18395800
 C                  1.60484100    2.75541900    3.73602100
 H                  1.34627400    3.69037100    4.22685300
 C                  2.94216200    2.33200700    3.69358000
 H                  3.72776500    2.92271700    4.15363600
 C                  3.23943500    1.14744600    3.05634200
 H                  4.26359600    0.79220700    3.02560600
 C                 -1.45058500    0.21487100    2.39914200
 C                 -2.53884600    0.55336400    1.56372900
 C                 -3.83904000    0.60600700    2.08607700
 H                 -4.67023400    0.85740600    1.43312700
 C                 -4.07184300    0.34319500    3.43150000
 H                 -5.08148300    0.39075500    3.82891400
 C                 -2.99759000    0.01698300    4.26381100
 H                 -3.17059100   -0.19846700    5.31496700
 C                 -1.70645700   -0.05027600    3.75585100
 H                 -0.87534100   -0.31945700    4.40202600
 C                  3.09151400   -3.40593400   -0.51349700
 H                  2.15158100   -3.71334300   -0.98308800
 H                  3.76155100   -4.27285300   -0.53760100
 H                  3.54420200   -2.60962100   -1.11406200
 C                  2.15131000   -4.02552200    1.74736200
 H                  1.14355100   -4.21488200    1.36345700
 H                  2.05946600   -3.71637300    2.79432600
 H                  2.71208300   -4.96692500    1.71544700
 C                 -1.84801000    2.72447700   -0.29471500
 C                 -1.10922100    3.23128700   -1.37271900
 H                 -0.72034800    2.55810400   -2.13410200
 C                 -0.88221300    4.60170000   -1.49027800
 H                 -0.31535900    4.98619600   -2.33395900
 C                 -1.38204000    5.47511000   -0.52487100
 H                 -1.20217300    6.54300700   -0.61286500
 C                 -2.11525600    4.97672200    0.55194600
 H                 -2.50993600    5.65585600    1.30285000
 C                 -2.35036600    3.60786500    0.66852500
 H                 -2.92576800    3.22761900    1.50786900
 C                 -3.72262100    0.61388400   -1.10276700
 C                 -4.28512700    1.57853400   -1.94595200
 H                 -3.82958500    2.56050800   -2.03551800
 C                 -5.44415600    1.28767700   -2.66650600
 H                 -5.87653600    2.04549700   -3.31424800
 C                 -6.05049600    0.03882600   -2.54906200
 H                 -6.95608500   -0.18219700   -3.10719100
 C                 -5.49552000   -0.92552400   -1.70616000
 H                 -5.97094900   -1.89726600   -1.60163900
 C                 -4.33379800   -0.64537600   -0.99092200
 H                 -3.91594000   -1.39936700   -0.32691100
 C                  2.68088500    1.01707000   -1.80713700
 H                  1.92563600    1.80847900   -1.68391800
 H                  2.72959200    0.47881500   -0.84592300
 C                  5.75472300    0.59012900   -2.04618300
 H                  5.77826800    0.02782400   -1.10499500
 H                  6.73426300    1.06674800   -2.16748800
 H                  5.63601200   -0.12453000   -2.86888400
 C                  4.37060200    2.83649200   -3.68464700
 H                  4.25920300    2.16622000   -4.54454700
 H                  5.31537000    3.37735800   -3.81323400
 H                  3.56123600    3.57490300   -3.72225500
 C                  4.60794800    3.09384300   -0.59507000
 H                  4.54520400    2.57938900    0.37049400
 H                  3.84148300    3.87740400   -0.60565200
 H                  5.58610400    3.58514500   -0.65051000
 C                 -1.14524900   -1.91416200   -3.00901700
 H                 -1.63970400   -0.98851700   -2.68015400
 H                 -1.52073200   -2.10375500   -4.02636500
 C                  0.34510500   -1.67460400   -3.10820300
 C                  0.85907200   -0.45795100   -2.78921200
 H                  0.12408700    0.32395200   -2.54730300
 C                  2.26568300    0.06303200   -2.93827700
 H                  2.98197900   -0.76231900   -3.02011900
 H                  2.31907200    0.59867100   -3.89803900
 C                  1.15800600   -2.80651500   -3.66762700
 H                  0.91586200   -2.92049600   -4.73330500
 H                  2.23566700   -2.64951000   -3.59054400
 H                  0.90368400   -3.75945700   -3.19096100
 C                 -1.62314200   -3.45526900    1.70238600
 H                 -0.90813300   -2.70925400    2.05442000
 H                 -2.16246700   -3.98093100    2.48680300
 C                 -1.81772700   -3.72395900    0.39804900
 C                 -0.99844600   -3.04744400   -0.67392100
 H                 -0.03068200   -3.59987500   -0.72399600
 C                 -1.59399900   -3.07656100   -2.09504300
 H                 -2.68507600   -2.99366300   -2.04067300
 H                 -1.39992500   -4.03176300   -2.60674400
 C                 -2.83824600   -4.76736800    0.00678400
 H                 -3.29846900   -5.22585900    0.88735500
 H                 -3.64593700   -4.34546500   -0.60423700
 H                 -2.37822400   -5.56359100   -0.59345900
 Y                  0.09396700   -1.02969600   -0.09749300
115
Y-C3trans-si
 P                 -1.55333800    2.10973100   -0.02507600
 Si                 8.89426300    0.62566300    0.03280700
 O                 -0.96590800   -4.56160200    1.32427700
 N                 -1.77492800   -2.99242900   -0.05281400
 N                 -2.13979400   -0.40980200    1.37968400
 C                 -2.13794800   -4.30433900   -0.67278700
 C                 -1.19392300   -5.24712400    0.08233800
 H                 -1.62520400   -6.22293400    0.31115100
 H                 -0.22699600   -5.37647700   -0.42010200
 C                 -1.22296600   -3.25729000    1.11044500
 C                 -0.86944100   -2.36830800    2.19579900
 C                 -1.39666800   -1.04239500    2.35584300
 C                 -1.07412200   -0.37467700    3.56675900
 H                 -1.45554400    0.62971600    3.71641400
 C                 -0.26444400   -0.94135800    4.52949000
 H                 -0.03216000   -0.37304200    5.42675000
 C                  0.27485000   -2.22514400    4.35228400
 H                  0.91932300   -2.66719100    5.10530500
 C                 -0.03493600   -2.91750800    3.20336100
 H                  0.35383400   -3.91862200    3.05554300
 C                 -3.01418700    0.62391500    1.78215600
 C                 -2.93490800    1.90313400    1.18344400
 C                 -3.83459400    2.91034800    1.55561300
 H                 -3.75951900    3.89388000    1.09985500
 C                 -4.82100100    2.66592000    2.50630100
 H                 -5.51317400    3.45393400    2.78833300
 C                 -4.90787100    1.40240400    3.09617100
 H                 -5.67568800    1.20088300    3.83868700
 C                 -4.01854000    0.39453500    2.73970100
 H                 -4.08464200   -0.58717500    3.20160100
 C                 -1.89935300   -4.32168400   -2.17764400
 H                 -2.55155600   -3.60457700   -2.69114300
 H                 -2.13330700   -5.31058000   -2.58709300
 H                 -0.85836100   -4.09308400   -2.42930000
 C                 -3.59985600   -4.62233400   -0.34027000
 H                 -4.26641300   -3.84807700   -0.72941400
 H                 -3.74709700   -4.67963800    0.74368700
 H                 -3.89034300   -5.58393800   -0.77895700
 C                 -0.14929000    2.69018500    1.02322600
 C                  0.98376400    1.88077000    1.15312400
 H                  1.03918700    0.93411900    0.62261700
 C                  2.04495900    2.27872300    1.96708100
 H                  2.92173200    1.64377800    2.06026200
 C                  1.97683300    3.48795600    2.65481400
 H                  2.80312300    3.80144900    3.28704000
 C                  0.84570300    4.29855300    2.53374700
 H                  0.79071500    5.24092600    3.07201000
 C                 -0.21525800    3.90276600    1.72449800
 H                 -1.09129200    4.53948200    1.63478600
 C                 -1.99097800    3.56705400   -1.07028200
 C                 -0.97904400    4.43348000   -1.50910000
 H                  0.03712600    4.31470600   -1.14379200
 C                 -1.26862900    5.46222900   -2.40377000
 H                 -0.47461300    6.12988100   -2.72723100
 C                 -2.56824500    5.63942500   -2.87635800
 H                 -2.79227600    6.44499600   -3.56995500
 C                 -3.58045700    4.78128600   -2.44904100
 H                 -4.59838400    4.91706200   -2.80465900
 C                 -3.29548800    3.74924100   -1.55577800
 H                 -4.10181000    3.10047200   -1.22353700
 C                  7.11352800    0.35784000   -0.61140800
 H                  6.94304600    1.05933800   -1.44170800
 H                  6.41161800    0.65717100    0.18050900
 C                 10.14621700    0.22892400   -1.33686400
 H                 10.08582500   -0.81915200   -1.65196400
 H                 11.17002300    0.40966700   -0.98901800
 H                  9.98084600    0.85591100   -2.22084400
 C                  9.07153600    2.44278300    0.55207400
 H                  8.89057700    3.11747000   -0.29283200
 H                 10.08104800    2.64488200    0.92849800
 H                  8.36232500    2.70180000    1.34702300
 C                  9.20900900   -0.49660900    1.53206500
 H                  8.48988500   -0.29961200    2.33600400
 H                 10.21363200   -0.32776000    1.93693300
 H                  9.13534700   -1.55766700    1.26671400
 Y                 -1.72112500   -0.76516700   -0.84437100
 C                  3.03215200   -1.92310000   -1.85053000
 H                  3.13037200   -1.45034200   -2.83562800
 H                  2.66346500   -2.94499400   -2.03211200
 C                  4.38026400   -1.98143200   -1.16617200
 C                  5.38397700   -1.20087700   -1.59921100
 H                  5.17329900   -0.55150600   -2.45333700
 C                  6.78388300   -1.07543800   -1.07104100
 H                  6.95914400   -1.77872000   -0.24973300
 H                  7.48297700   -1.36450100   -1.87017700
 C                  4.48317300   -2.95891500   -0.02503900
 H                  4.33328700   -3.98712700   -0.38399700
 H                  5.45056800   -2.92503900    0.48085800
 H                  3.71042800   -2.77753300    0.73451100
 C                 -1.06089500   -0.44995900   -3.34843500
 H                 -1.35730700   -1.48078300   -3.57020200
 H                 -1.41544600    0.28108400   -4.06882600
 C                  0.15303800   -0.23026600   -2.67598100
 C                  0.60673800   -1.16374200   -1.71738100
 H                  0.23025600   -2.18587500   -1.88079200
 C                  1.95935600   -1.15280900   -1.04409600
 H                  1.87981800   -1.59484600   -0.04136000
 H                  2.31673000   -0.12685400   -0.90064500
 C                  0.83479200    1.10786000   -2.83537100
 H                  1.21859300    1.50896500   -1.89224400
 H                  1.69359600    0.98933500   -3.50837800
 H                  0.16511400    1.84854700   -3.28102600
 C                 -6.05983200   -1.64316900   -0.24374000
 H                 -5.87781800   -1.06497600    0.65895000
 H                 -6.77366700   -2.45913600   -0.16942100
 C                 -5.44148800   -1.35024600   -1.40310000
 C                 -4.54397600   -0.18982500   -1.44804500
 H                 -4.51899000    0.41431700   -0.53784200
 C                 -3.86857600    0.25060800   -2.54076000
 H                 -3.93041100   -0.25500800   -3.49999400
 H                 -3.35808200    1.20991000   -2.54113200
 C                 -5.70430900   -2.11713900   -2.67117000
 H                 -6.15206900   -1.46850200   -3.43442000
 H                 -4.78338600   -2.52797000   -3.10542000
 H                 -6.38989800   -2.94975000   -2.49329700
115
Y-TS3trans-si, 276.92i
 P                 -1.54665500    2.07598000    0.06124900
 Si                 8.73641300    0.61582900   -0.12343100
 O                 -0.88142200   -4.52039700    1.50464600
 N                 -1.73807900   -3.00070200    0.09845300
 N                 -2.14305400   -0.42079200    1.47328000
 C                 -2.12548600   -4.33641200   -0.45648000
 C                 -1.15370100   -5.25032200    0.29859300
 H                 -1.57550600   -6.21715400    0.57779300
 H                 -0.20577000   -5.39883400   -0.23458200
 C                 -1.15308500   -3.22477300    1.25355700
 C                 -0.79306500   -2.30359100    2.30909300
 C                 -1.36630900   -0.99676300    2.45366300
 C                 -1.06393300   -0.29688500    3.65012800
 H                 -1.48664900    0.69272600    3.78711100
 C                 -0.22011200   -0.81554600    4.61097200
 H                 -0.00225200   -0.22601600    5.49808400
 C                  0.37031400   -2.07859100    4.44596000
 H                  1.04108100   -2.48116100    5.19821700
 C                  0.07336300   -2.80408100    3.31367000
 H                  0.49571000   -3.79368600    3.17960300
 C                 -3.04954500    0.60139200    1.83740900
 C                 -2.97490900    1.86757500    1.21194500
 C                 -3.92336200    2.85491200    1.50549100
 H                 -3.86144600    3.82379500    1.01732400
 C                 -4.93941400    2.60628500    2.42421900
 H                 -5.66931000    3.37828300    2.65010600
 C                 -5.00945600    1.36173500    3.05492800
 H                 -5.80103200    1.16014100    3.77187000
 C                 -4.07947600    0.36905600    2.76423900
 H                 -4.14091000   -0.60358700    3.24527100
 C                 -1.93949200   -4.41857700   -1.96626700
 H                 -2.61963300   -3.73489900   -2.48742700
 H                 -2.17599300   -5.42761000   -2.32184200
 H                 -0.90905500   -4.19543000   -2.26431000
 C                 -3.57594000   -4.63495800   -0.06110500
 H                 -4.25076400   -3.86740700   -0.45151500
 H                 -3.68347100   -4.65636400    1.02890300
 H                 -3.88682500   -5.60886400   -0.45670700
 C                 -0.17705700    2.60717000    1.17975900
 C                  1.08916000    2.02991800    1.04570300
 H                  1.25746700    1.26280100    0.29615900
 C                  2.13807600    2.42653900    1.87565700
 H                  3.11811600    1.97077900    1.76346700
 C                  1.92434300    3.40235600    2.84656300
 H                  2.73946400    3.71274800    3.49459700
 C                  0.66113600    3.98045800    2.98904600
 H                  0.49220800    4.74080300    3.74683900
 C                 -0.38690900    3.58537200    2.16213800
 H                 -1.36830200    4.03603000    2.28289700
 C                 -1.92457100    3.57925000   -0.94563800
 C                 -0.94917300    4.56527600   -1.14674600
 H                  0.00524300    4.50078000   -0.63253200
 C                 -1.19978200    5.64272700   -1.99608100
 H                 -0.43570300    6.40262500   -2.13628100
 C                 -2.42346300    5.75132600   -2.65401900
 H                 -2.61794800    6.59503100   -3.31024200
 C                 -3.40032200    4.77455400   -2.46066800
 H                 -4.36126900    4.85542100   -2.96182700
 C                 -3.15258400    3.69280600   -1.61779700
 H                 -3.93210800    2.94917700   -1.47188400
 C                  6.95697700    0.31535100   -0.76030400
 H                  6.79192600    0.97087400   -1.62838200
 H                  6.25332100    0.65943900    0.01174400
 C                  9.99390000    0.12682800   -1.45713100
 H                  9.93265900   -0.93970100   -1.70228500
 H                 11.01598800    0.32771100   -1.11537600
 H                  9.83614400    0.69432100   -2.38176400
 C                  8.91529300    2.46217100    0.27783800
 H                  8.75139100    3.08005000   -0.61274400
 H                  9.92014000    2.68377900    0.65568400
 H                  8.19569400    2.77696700    1.04272900
 C                  9.03641300   -0.40966700    1.44597000
 H                  8.30967600   -0.16410900    2.22939800
 H                 10.03690300   -0.21369000    1.84880500
 H                  8.96742200   -1.48534800    1.24674100
 Y                 -1.90329700   -0.78997800   -0.75023100
 C                  2.86829700   -1.99567700   -1.87996100
 H                  2.97493400   -1.58514800   -2.89139900
 H                  2.48638500   -3.02183300   -1.99665100
 C                  4.21218800   -2.02478500   -1.18522000
 C                  5.22614000   -1.28745600   -1.66747600
 H                  5.02603900   -0.69554700   -2.56478400
 C                  6.62455300   -1.14004800   -1.14166400
 H                  6.79338100   -1.79836100   -0.28266800
 H                  7.32473600   -1.47466400   -1.92153400
 C                  4.29675800   -2.92062300    0.02228300
 H                  4.11836700   -3.96770700   -0.26074900
 H                  5.26855900   -2.87516500    0.51831800
 H                  3.53589900   -2.66487300    0.77255800
 C                 -1.31876400   -0.55567400   -3.38182400
 H                 -1.53613500   -1.62312700   -3.51056300
 H                 -1.38079900   -0.04695700   -4.34092300
 C                 -0.06570600   -0.27958900   -2.68944100
 C                  0.47163700   -1.19976400   -1.80979900
 H                  0.04620100   -2.21063400   -1.86110000
 C                  1.80932000   -1.15721300   -1.12215800
 H                  1.71439700   -1.53945000   -0.09733600
 H                  2.18514100   -0.13258000   -1.04109600
 C                  0.55352800    1.07034500   -2.95108800
 H                  1.29257400    1.36017700   -2.20176000
 H                  1.06130700    1.04465000   -3.92438700
 H                 -0.20489600    1.85847200   -3.00480400
 C                 -5.58891400   -1.48084700   -0.65882400
 H                 -5.45569900   -0.89941700    0.25122900
 H                 -6.34063000   -2.26464600   -0.63276500
 C                 -4.90101100   -1.20221300   -1.78754200
 C                 -3.93918700   -0.08619400   -1.83541600
 H                 -4.11122300    0.70545000   -1.09973600
 C                 -3.17584700    0.25617700   -2.98962000
 H                 -3.49005400   -0.17721200   -3.93546200
 H                 -2.87230500    1.29627500   -3.08604300
 C                 -5.15079800   -1.99127900   -3.05002400
 H                 -5.61654200   -1.35601500   -3.81472700
 H                 -4.22928300   -2.38900000   -3.49544200
 H                 -5.82096300   -2.83456500   -2.86253800
115
Y-P3trans-si
 P                 -1.47109700    2.01436600    0.14777000
 Si                 8.21540900    0.63463400    0.16174100
 O                 -0.76735000   -4.53161300    1.64546500
 N                 -1.62703700   -3.01341300    0.23863200
 N                 -1.98139500   -0.43748300    1.65076600
 C                 -2.09282500   -4.34335000   -0.26600800
 C                 -1.14556400   -5.28719100    0.48590400
 H                 -1.61386400   -6.21277300    0.82510600
 H                 -0.23710600   -5.51973400   -0.08383600
 C                 -0.99965800   -3.23382300    1.37406600
 C                 -0.55940400   -2.30559200    2.38974800
 C                 -1.11982400   -0.99637900    2.56365500
 C                 -0.71858400   -0.28174500    3.72301100
 H                 -1.12578000    0.71119500    3.88062400
 C                  0.19630200   -0.79222100    4.62036100
 H                  0.48693000   -0.19186800    5.47892000
 C                  0.76452400   -2.06218100    4.42876200
 H                  1.48958200   -2.45865800    5.13228300
 C                  0.37658100   -2.80061400    3.33343200
 H                  0.78237800   -3.79447900    3.18025100
 C                 -2.84236600    0.60087700    2.07175100
 C                 -2.80379800    1.85198200    1.41444300
 C                 -3.71165500    2.85962200    1.76711700
 H                 -3.67849000    3.81848100    1.25706800
 C                 -4.64852700    2.64311400    2.77266200
 H                 -5.34616800    3.43014300    3.04412900
 C                 -4.68239700    1.41106000    3.43208400
 H                 -5.41430500    1.23504500    4.21601500
 C                 -3.79355800    0.40033700    3.08571000
 H                 -3.82832000   -0.56295000    3.58749200
 C                 -1.94875800   -4.48358300   -1.77658000
 H                 -2.57104700   -3.75597800   -2.30999200
 H                 -2.27995600   -5.47786100   -2.09641400
 H                 -0.90793700   -4.36185100   -2.09385100
 C                 -3.54662500   -4.55251200    0.17482200
 H                 -4.19451300   -3.77428900   -0.24045800
 H                 -3.63160800   -4.51231900    1.26610400
 H                 -3.91548800   -5.52719600   -0.16486900
 C                 -0.00779700    2.55127500    1.13777600
 C                  1.24391100    1.97901900    0.89331500
 H                  1.34804400    1.20926600    0.13487400
 C                  2.36080500    2.38392800    1.62461200
 H                  3.32862200    1.93141500    1.42669700
 C                  2.23013900    3.36366100    2.60625500
 H                  3.09842300    3.68055900    3.17758900
 C                  0.98227600    3.93777700    2.85777900
 H                  0.87833200    4.70158400    3.62375900
 C                 -0.13345800    3.53419500    2.12952100
 H                 -1.10248200    3.98104200    2.33426700
 C                 -1.91827400    3.50312800   -0.85109900
 C                 -0.94770000    4.46171500   -1.17203700
 H                  0.05249100    4.38578300   -0.75511300
 C                 -1.26122800    5.52731500   -2.01511600
 H                 -0.50039600    6.26732300   -2.24850400
 C                 -2.54314000    5.64960500   -2.54858900
 H                 -2.78594300    6.48398000   -3.20067300
 C                 -3.51533900    4.69976400   -2.23570300
 H                 -4.52015600    4.79181100   -2.63928400
 C                 -3.20590100    3.63041200   -1.39706200
 H                 -3.98199200    2.90917900   -1.15165100
 C                  6.49711200    0.28358500   -0.60481700
 H                  6.42028600    0.86466300   -1.53591900
 H                  5.72760500    0.69235600    0.06635900
 C                  9.57729900    0.08297800   -1.03787200
 H                  9.54066800   -0.99616800   -1.22610400
 H                 10.56811900    0.31217500   -0.62863400
 H                  9.49016500    0.59609500   -2.00273600
 C                  8.35174200    2.50201500    0.47120900
 H                  8.24067100    3.06932500   -0.46022200
 H                  9.32804200    2.75573500    0.90018300
 H                  7.58188500    2.84943300    1.17026100
 C                  8.39175800   -0.29752800    1.80663200
 H                  7.59960200   -0.01915600    2.51180600
 H                  9.35281800   -0.06387500    2.27930300
 H                  8.35088200   -1.38362700    1.66481000
 Y                 -2.06805700   -0.84185400   -0.58209900
 C                  2.53590100   -2.10048000   -2.00629200
 H                  2.77195500   -1.75522500   -3.01989800
 H                  2.17550400   -3.13635700   -2.10373000
 C                  3.78013800   -2.06801000   -1.14619300
 C                  4.85631800   -1.38166700   -1.56516600
 H                  4.77465300   -0.87166700   -2.52878300
 C                  6.18613800   -1.19755000   -0.89326400
 H                  6.24459700   -1.77667800    0.03437100
 H                  6.96486200   -1.60533500   -1.55493500
 C                  3.70542600   -2.85434300    0.13576700
 H                  3.53235800   -3.91931300   -0.07518400
 H                  4.61801200   -2.78156400    0.73105800
 H                  2.87470900   -2.52062500    0.77263300
 C                 -1.33409900   -0.75364900   -4.26652300
 H                 -1.58975900   -1.81475600   -4.14808300
 H                 -0.87480800   -0.65478400   -5.26251700
 C                 -0.29591600   -0.37458500   -3.22913500
 C                  0.17561300   -1.30636400   -2.35815600
 H                 -0.22654600   -2.31782500   -2.47592500
 C                  1.38070100   -1.22616600   -1.45810300
 H                  1.13500800   -1.56574700   -0.44070700
 H                  1.74273500   -0.19849800   -1.36808400
 C                  0.23405200    1.02830800   -3.33115400
 H                  1.01505400    1.25250900   -2.60244100
 H                  0.65214900    1.18619400   -4.33448500
 H                 -0.56405900    1.76897400   -3.20709800
 C                 -4.48667500   -0.71816900   -0.89188700
 H                 -4.54682600    0.27258700   -0.42336600
 H                 -5.24942200   -1.39971800   -0.52153300
 C                 -4.13395200   -0.76660200   -2.27684500
 C                 -3.20122500    0.11951000   -2.79937100
 H                 -3.06899600    1.06534100   -2.26251700
 C                 -2.61863700    0.08936300   -4.19502100
 H                 -3.33769600   -0.30290000   -4.92476600
 H                 -2.40755400    1.11517200   -4.51844600
 C                 -4.65519100   -1.92413100   -3.09787300
 H                 -5.57686000   -1.60010400   -3.59873400
 H                 -3.96698900   -2.25974300   -3.87923300
 H                 -4.92248500   -2.78075700   -2.47146200
115
Y-C3cis-re
 P                  0.44913800    2.12857100   -0.01240300
 Si                -7.60720200    0.06889800   -0.46620200
 O                  2.74785200   -1.58099600   -3.46576300
 N                  1.50787000   -1.79576800   -1.61028100
 N                  2.53929400   -0.01903100    0.50546900
 C                  0.67213800   -2.34936200   -2.72462700
 C                  1.71923300   -2.50484600   -3.83616400
 H                  2.15793000   -3.51033300   -3.87283800
 H                  1.35703400   -2.22922900   -4.82809900
 C                  2.61004300   -1.32007100   -2.15196200
 C                  3.69998800   -0.55892100   -1.57676900
 C                  3.62242600    0.13159700   -0.32293400
 C                  4.71569400    0.96574200    0.01901700
 H                  4.66681900    1.52791300    0.94484100
 C                  5.83682900    1.06650700   -0.78060300
 H                  6.65482000    1.71008500   -0.46611500
 C                  5.93311600    0.34912000   -1.98213600
 H                  6.82003900    0.42025000   -2.60338000
 C                  4.86850600   -0.43459000   -2.37036500
 H                  4.91057400   -0.97105100   -3.31116500
 C                  2.36733100    0.85183400    1.62265200
 C                  1.44072200    1.92285200    1.55455900
 C                  1.24076900    2.70819000    2.69579200
 H                  0.53080900    3.52931000    2.65795700
 C                  1.93747000    2.46175300    3.88052400
 H                  1.76710200    3.09410900    4.74768500
 C                  2.85314600    1.41467500    3.94359300
 H                  3.40722000    1.22139100    4.85839600
 C                  3.06147900    0.61546800    2.82005100
 H                  3.79221500   -0.18812000    2.84427500
 C                 -0.39330700   -1.32396500   -3.12532700
 H                 -1.08932700   -1.12908800   -2.30604700
 H                 -0.97404100   -1.69749100   -3.97659500
 H                  0.07146100   -0.37544000   -3.41302800
 C                  0.04587400   -3.69296700   -2.36791800
 H                 -0.67718100   -3.60149400   -1.55011900
 H                  0.80973800   -4.42585400   -2.08699900
 H                 -0.50188100   -4.09320300   -3.22845800
 C                  1.62188200    3.04595800   -1.11655900
 C                  1.36798300    2.99302700   -2.49400800
 H                  0.52795800    2.40860500   -2.86396100
 C                  2.17078300    3.69399400   -3.39204900
 H                  1.95803500    3.65007000   -4.45703400
 C                  3.24502300    4.44954200   -2.92327500
 H                  3.87343400    4.99522800   -3.62205400
 C                  3.50979000    4.50434300   -1.55534800
 H                  4.34398000    5.09528900   -1.18562400
 C                  2.70316900    3.80813400   -0.65577400
 H                  2.91367300    3.86312600    0.40916300
 C                 -0.75051500    3.46610700    0.47083400
 C                 -0.47019200    4.83771800    0.40478400
 H                  0.50140600    5.17720700    0.05728100
 C                 -1.43543200    5.77520700    0.77032600
 H                 -1.20483900    6.83572200    0.71009400
 C                 -2.69165600    5.35747500    1.20913100
 H                 -3.44194800    6.09076400    1.49250600
 C                 -2.98526000    3.99604800    1.27169000
 H                 -3.96594400    3.66301700    1.60155600
 C                 -2.02375600    3.05959000    0.89564500
 H                 -2.27091000    2.00039700    0.92288100
 C                 -6.22950700    0.36749000   -1.76289200
 H                 -6.22737000    1.44600300   -1.97534200
 H                 -6.53531300   -0.11426000   -2.70329400
 C                 -8.02862600   -1.77344400   -0.29873900
 H                 -8.35517900   -2.19180600   -1.25811400
 H                 -8.84486100   -1.91582900    0.41941700
 H                 -7.16749600   -2.35494100    0.04695000
 C                 -7.05176200    0.75246200    1.21832100
 H                 -6.17986700    0.21276700    1.60639800
 H                 -7.85457800    0.65432600    1.95821800
 H                 -6.79247600    1.81571500    1.15011100
 C                 -9.14672000    1.00882600   -1.05375700
 H                 -8.95280800    2.08441700   -1.13824100
 H                 -9.97882700    0.87360900   -0.35312400
 H                 -9.47862600    0.65082200   -2.03534300
 C                 -3.25757100   -1.65830600    0.79381200
 H                 -3.76305700   -0.74979400    1.13914000
 H                 -3.26808700   -2.35991700    1.63718000
 C                 -3.96924400   -2.27010800   -0.39080800
 C                 -4.61802200   -1.55524400   -1.32565100
 H                 -5.08349700   -2.11124000   -2.14279800
 C                 -4.79351800   -0.06597800   -1.41041600
 H                 -4.11492400    0.31601500   -2.19152000
 H                 -4.47326100    0.41900800   -0.47984500
 C                 -3.90441700   -3.77430700   -0.46934100
 H                 -4.42480900   -4.23499300    0.38188300
 H                 -4.35942100   -4.15684900   -1.38816400
 H                 -2.86839100   -4.14380400   -0.43113300
 C                 -0.48613300   -3.12169600    2.47752900
 H                 -1.08350400   -3.61060700    1.70970800
 H                 -0.18063300   -3.77439500    3.29116000
 C                 -0.63459700   -1.75181400    2.72680100
 C                 -0.99446400   -0.84798800    1.70650900
 H                 -1.05831500    0.20479700    1.97237500
 C                 -1.78353600   -1.27589200    0.49188700
 H                 -1.77009500   -0.46996600   -0.25044200
 H                 -1.33204400   -2.15970900   -0.01694500
 C                 -0.20801800   -1.19277200    4.06508200
 H                  0.20463500   -0.18229600    3.98407400
 H                 -1.09207000   -1.13428600    4.71294100
 H                  0.52161200   -1.83303100    4.57172400
 Y                  1.13620400   -1.71798100    0.74438300
 C                  3.06026900   -3.03528800    2.82953000
 H                  2.10096100   -3.37581300    3.20790000
 H                  3.69872000   -2.50924200    3.53265800
 C                  3.49648300   -3.32723700    1.58023200
 C                  2.63514700   -4.03503200    0.61360500
 H                  2.92889700   -3.96275400   -0.43339800
 C                  1.54828600   -4.77946500    0.93459400
 H                  1.29910300   -5.02740300    1.95955400
 H                  0.95530600   -5.26232100    0.16316600
 C                  4.87511000   -2.95712000    1.10538300
 H                  5.45945600   -3.87031600    0.93279800
 H                  4.84933600   -2.40685400    0.15842600
 H                  5.40754100   -2.35005900    1.84177400
115
Y-TS3cis-re, 221.48i
 P                 -0.14520800    2.01518900    0.13349100
 Si                -7.20652300   -0.49052300   -0.53212500
 O                  3.05103600   -1.07443400   -3.48884900
 N                  1.90773800   -1.57219500   -1.62609600
 N                  2.43551500    0.40252300    0.47680500
 C                  1.23694300   -2.32465700   -2.73421800
 C                  2.31301800   -2.25504700   -3.82402700
 H                  3.00115100   -3.11020700   -3.79812200
 H                  1.91782500   -2.13295500   -4.83387700
 C                  2.84699600   -0.83119000   -2.17831300
 C                  3.68581900    0.20246200   -1.61527000
 C                  3.42975100    0.84456800   -0.35796700
 C                  4.25347000    1.94948300   -0.02448600
 H                  4.05923600    2.47958900    0.90110600
 C                  5.29607100    2.35469300   -0.83305900
 H                  5.90709500    3.19931900   -0.52407300
 C                  5.57665200    1.69192700   -2.03785400
 H                  6.40436300    2.00549000   -2.66575800
 C                  4.76776400    0.64435300   -2.41840600
 H                  4.94829500    0.13892400   -3.36008700
 C                  2.09339600    1.16001200    1.63702200
 C                  0.93129100    1.97120400    1.65533200
 C                  0.59693300    2.63854100    2.84014400
 H                 -0.29039700    3.26382700    2.86380600
 C                  1.37926300    2.52206000    3.98953400
 H                  1.09633000    3.05763300    4.89177800
 C                  2.52791400    1.73581200    3.96819500
 H                  3.15655800    1.65230600    4.85091800
 C                  2.87962400    1.06544300    2.79734000
 H                  3.79525400    0.48468000    2.75286100
 C                 -0.02202800   -1.56873400   -3.17424300
 H                 -0.75703700   -1.50318500   -2.36806800
 H                 -0.49529100   -2.08303500   -4.01872700
 H                  0.23106000   -0.55103800   -3.48890500
 C                  0.91810200   -3.76658100   -2.35548400
 H                  0.17488700   -3.82016400   -1.55188900
 H                  1.81559700   -4.30887600   -2.04126100
 H                  0.48974900   -4.29509000   -3.21437600
 C                  0.74439500    3.21447100   -0.96186400
 C                  0.53977200    3.09218500   -2.34254500
 H                 -0.09649800    2.29583500   -2.72293100
 C                  1.13511800    3.98687400   -3.23080500
 H                  0.96388800    3.88446700   -4.29923200
 C                  1.94889100    5.01028400   -2.74711600
 H                  2.41519600    5.70784900   -3.43777300
 C                  2.16279000    5.13783000   -1.37452300
 H                  2.79397700    5.93694400   -0.99402100
 C                  1.56443300    4.24618800   -0.48569900
 H                  1.73078900    4.35799600    0.58266300
 C                 -1.58922300    3.02368800    0.73424400
 C                 -1.76955700    4.38377400    0.45442600
 H                 -1.02315100    4.92388300   -0.11997600
 C                 -2.90670000    5.05545200    0.90519900
 H                 -3.03186300    6.11053600    0.67579000
 C                 -3.87482600    4.38315900    1.64831700
 H                 -4.75707600    4.91034600    2.00123200
 C                 -3.70824900    3.02726400    1.93183800
 H                 -4.45926100    2.49246000    2.50751600
 C                 -2.58162000    2.35324400    1.46657900
 H                 -2.47306300    1.29135200    1.68011100
 C                 -5.81501800    0.16890200   -1.67092000
 H                 -5.88931800    1.26531800   -1.65040900
 H                 -6.05442600   -0.12047200   -2.70487100
 C                 -7.54565500   -2.33372300   -0.82765300
 H                 -7.82429500   -2.52226000   -1.87108300
 H                 -8.37405300   -2.67716200   -0.19677100
 H                 -6.66791900   -2.94619500   -0.59641400
 C                 -6.72782300   -0.21685900    1.28734000
 H                 -5.86401600   -0.82825800    1.57356000
 H                 -7.55766000   -0.48964000    1.94958800
 H                 -6.48111800    0.83424800    1.47788500
 C                 -8.77280600    0.50412900   -0.92666400
 H                 -8.62568100    1.57348700   -0.73559300
 H                 -9.61662900    0.16797700   -0.31305400
 H                 -9.06093200    0.38904100   -1.97811700
 C                 -2.80037700   -2.13885800    0.57323300
 H                 -3.37650400   -1.34335700    1.05820500
 H                 -2.81702700   -2.99816700    1.25614500
 C                 -3.41075600   -2.53273800   -0.75252500
 C                 -4.07229400   -1.68335900   -1.55711500
 H                 -4.45889700   -2.09033500   -2.49442800
 C                 -4.36002500   -0.22472000   -1.35175100
 H                 -3.69199200    0.35104400   -2.01368600
 H                 -4.10187400    0.08982600   -0.33354600
 C                 -3.23462900   -3.98162100   -1.12937500
 H                 -3.75493700   -4.63856000   -0.41849600
 H                 -3.62463300   -4.19454500   -2.12938200
 H                 -2.17772800   -4.28720000   -1.11288700
 C                  0.17254600   -3.81123300    1.92651600
 H                 -0.37200600   -4.08770300    1.02439800
 H                  0.25582000   -4.64289400    2.61936300
 C                 -0.15537900   -2.54906400    2.52876200
 C                 -0.66320500   -1.48383700    1.79375700
 H                 -0.86963900   -0.55791300    2.32875000
 C                 -1.33184900   -1.64098000    0.44781100
 H                 -1.32382700   -0.68450200   -0.08735800
 H                 -0.80157400   -2.36282700   -0.20260100
 C                  0.13041900   -2.36043900    4.00190800
 H                  0.35734500   -1.31916600    4.25166600
 H                 -0.76321500   -2.64662200    4.57164100
 H                  0.94852800   -2.99507100    4.35737300
 Y                  1.65204700   -1.66681500    0.72619800
 C                  3.67592500   -2.31406500    2.63018800
 H                  2.84482600   -2.74197500    3.18792100
 H                  4.31289700   -1.63307500    3.18317200
 C                  4.04426600   -2.78114000    1.39855900
 C                  3.18042400   -3.68466000    0.66191200
 H                  3.39544400   -3.86202000   -0.38903200
 C                  2.22038700   -4.47751800    1.31392300
 H                  2.38871400   -4.70596500    2.36161000
 H                  1.74430100   -5.27226000    0.74757900
 C                  5.30528700   -2.30553900    0.72690900
 H                  6.01796400   -3.13786800    0.66855600
 H                  5.12321500   -1.96465500   -0.29834200
 H                  5.77792300   -1.48934100    1.27881600
115
Y-P3cis-re
 P                  0.38612300    1.69164900    0.53219700
 Si                -7.30608300    0.23762700   -0.90720300
 O                  3.08322000   -1.89978300   -3.49037300
 N                  2.01053000   -1.74180500   -1.52549300
 N                  2.99373300    0.56248800    0.03706200
 C                  1.24721200   -2.74605700   -2.34250800
 C                  2.25918600   -3.06483200   -3.44697800
 H                  2.89236300   -3.92770000   -3.20448800
 H                  1.81299500   -3.20398400   -4.43363500
 C                  2.96274700   -1.26668300   -2.30545000
 C                  3.86807800   -0.15481200   -2.13571700
 C                  3.81756800    0.76564900   -1.03936100
 C                  4.64613800    1.91512600   -1.13872300
 H                  4.58496900    2.66984500   -0.36379700
 C                  5.52622100    2.10165400   -2.18430900
 H                  6.14144800    2.99795500   -2.20325000
 C                  5.63213600    1.15484800   -3.21354700
 H                  6.33801700    1.28986900   -4.02661600
 C                  4.79936200    0.05929500   -3.18493900
 H                  4.83832200   -0.66344300   -3.99069000
 C                  3.05904600    1.45287600    1.13658300
 C                  1.87900400    2.12547100    1.53069500
 C                  1.90033200    2.99303600    2.63275200
 H                  0.99885100    3.52654800    2.91857500
 C                  3.07543200    3.19275600    3.34876900
 H                  3.08684700    3.87738700    4.19206800
 C                  4.23955300    2.51396100    2.97555800
 H                  5.15770600    2.65931200    3.53851000
 C                  4.23219300    1.65287300    1.88618200
 H                  5.13781200    1.12974200    1.59190100
 C                  0.00457800   -2.06756900   -2.93177700
 H                 -0.68541300   -1.74260000   -2.14701600
 H                 -0.53937900   -2.76465700   -3.57942600
 H                  0.28724900   -1.19374000   -3.52843600
 C                  0.87908900   -4.00562700   -1.57075500
 H                  0.20535100   -3.79652200   -0.73420400
 H                  1.76893600   -4.50173400   -1.17482400
 H                  0.36225500   -4.70749000   -2.23534600
 C                  0.56176600    2.64039900   -1.03581300
 C                  0.05721200    2.09296400   -2.22110800
 H                 -0.40795200    1.11021800   -2.21058700
 C                  0.14697700    2.80489700   -3.41699000
 H                 -0.24933800    2.37648800   -4.33372200
 C                  0.74794500    4.06271100   -3.43483300
 H                  0.82202800    4.61605300   -4.36697300
 C                  1.25531300    4.61087700   -2.25619700
 H                  1.72337800    5.59145800   -2.26878600
 C                  1.16250300    3.90518500   -1.05876500
 H                  1.55772500    4.33694700   -0.14322800
 C                 -1.03483000    2.50065700    1.39757300
 C                 -1.95033600    3.28735600    0.68639800
 H                 -1.78815300    3.49520900   -0.36697600
 C                 -3.06996700    3.81940300    1.32588600
 H                 -3.76630900    4.43348000    0.76121600
 C                 -3.29064200    3.57715700    2.68028900
 H                 -4.16044000    3.99805900    3.17674700
 C                 -2.38479500    2.79613400    3.39778500
 H                 -2.54297700    2.60945100    4.45669000
 C                 -1.26934600    2.25637000    2.76061300
 H                 -0.56350400    1.66523300    3.33938500
 C                 -5.75532700    0.55956300   -1.98668700
 H                 -5.66893100    1.65035700   -2.09317800
 H                 -5.95998200    0.18312900   -2.99971900
 C                 -7.91877000   -1.54970600   -1.07498900
 H                 -8.13379300   -1.79767600   -2.12101700
 H                 -8.84389800   -1.69283600   -0.50418700
 H                 -7.17864500   -2.26565800   -0.70280600
 C                 -6.90659500    0.60436000    0.91392200
 H                 -6.18703000   -0.11674500    1.31886000
 H                 -7.81407100    0.54281100    1.52577900
 H                 -6.48798200    1.60973700    1.04047400
 C                 -8.66111800    1.42002100   -1.51175700
 H                 -8.35935500    2.46791100   -1.39898700
 H                 -9.58787600    1.27710600   -0.94404300
 H                 -8.89189900    1.25078500   -2.57005200
 C                 -3.21840700   -1.83891300    0.73605300
 H                 -3.58388800   -0.84436700    1.01225200
 H                 -3.49675600   -2.51673500    1.55426300
 C                 -3.83915400   -2.31653600   -0.55636200
 C                 -4.33347600   -1.49392400   -1.49752300
 H                 -4.74572100   -1.96168500   -2.39457400
 C                 -4.40287800    0.00693200   -1.49811000
 H                 -3.61120400    0.38843600   -2.16559200
 H                 -4.17330700    0.41288600   -0.50548300
 C                 -3.87434700   -3.81282300   -0.73851500
 H                 -4.48775000   -4.28866800    0.03907200
 H                 -4.29014000   -4.09335600   -1.71101400
 H                 -2.87432700   -4.26357400   -0.66242500
 C                 -0.27657900   -3.62172800    2.80459800
 H                 -0.69881900   -4.01163900    1.87267000
 H                 -0.81570000   -4.12547600    3.62038900
 C                 -0.53272400   -2.14287200    2.94967100
 C                 -1.07442500   -1.35938800    1.98184400
 H                 -1.29832900   -0.32561800    2.25133500
 C                 -1.66880900   -1.78904900    0.66781800
 H                 -1.40685200   -1.06722000   -0.12127600
 H                 -1.30029600   -2.77121400    0.35259500
 C                 -0.27800700   -1.57243100    4.32147500
 H                 -0.37619500   -0.48380800    4.34270700
 H                 -1.01654500   -1.98676700    5.02143800
 H                  0.70601200   -1.83946800    4.71985500
 Y                  1.57298400   -1.05654400    0.71268900
 C                  3.13759800   -1.60048700    2.54332800
 H                  2.49028200   -1.56069400    3.42499600
 H                  4.05153400   -1.02191700    2.64996600
 C                  3.18269000   -2.80880700    1.79270300
 C                  2.12331400   -3.70655000    1.73004000
 H                  2.22421200   -4.51569000    1.00923200
 C                  1.21173900   -4.01900400    2.90196500
 H                  1.63951200   -3.59555800    3.81897700
 H                  1.23787600   -5.10756400    3.04419800
 C                  4.35194000   -2.98876400    0.84726500
 H                  5.20616600   -3.36595700    1.42491200
 H                  4.14002200   -3.71589600    0.05783600
 H                  4.67416300   -2.04738800    0.38614000
115
Y-C3cis-si
 P                 -1.56895000    2.06783100    0.02644000
 Si                 8.67458100    0.66849700   -0.00434400
 O                 -0.76582900   -4.50456100    1.39088800
 N                 -1.69481400   -3.02997300   -0.02097300
 N                 -2.22834500   -0.45531500    1.35954900
 C                 -1.97646200   -4.38784500   -0.59180900
 C                 -0.96077200   -5.24008100    0.17541600
 H                 -1.32172500   -6.23606600    0.43748600
 H                  0.00554800   -5.31954700   -0.33890700
 C                 -1.11315400   -3.22636800    1.14056800
 C                 -0.81228400   -2.29429100    2.20452700
 C                 -1.43094200   -1.00811900    2.34169900
 C                 -1.15019600   -0.29647300    3.53833500
 H                 -1.59978600    0.68070900    3.67539600
 C                 -0.29799300   -0.78652200    4.50665100
 H                 -0.10408900   -0.18631600    5.39216200
 C                  0.32971000   -2.03171100    4.35076600
 H                  1.00653000   -2.41372500    5.10829000
 C                  0.06269400   -2.76516900    3.21661900
 H                  0.51805700   -3.74000900    3.08520500
 C                 -3.10626400    0.58304400    1.75758800
 C                 -2.97604500    1.87867500    1.20928400
 C                 -3.85565400    2.89603000    1.60078900
 H                 -3.74014200    3.89621900    1.19277400
 C                 -4.87428300    2.63986000    2.51449000
 H                 -5.55043500    3.43612400    2.81216800
 C                 -5.01522300    1.35667800    3.04777200
 H                 -5.80927100    1.14778500    3.75990400
 C                 -4.14169700    0.34022100    2.67545700
 H                 -4.24002600   -0.65572600    3.09987400
 C                 -1.75937100   -4.46055600   -2.09793500
 H                 -2.45833000   -3.80850900   -2.63274900
 H                 -1.93906600   -5.48165600   -2.45280800
 H                 -0.73578200   -4.18824400   -2.37580400
 C                 -3.40610700   -4.79180900   -0.21304100
 H                 -4.12703900   -4.07803300   -0.61784000
 H                 -3.52550000   -4.82085100    0.87539800
 H                 -3.64105300   -5.78544100   -0.61176000
 C                 -0.16081300    2.56907000    1.11341500
 C                  0.94000800    1.71714400    1.24427700
 H                  0.96762100    0.77737800    0.70035400
 C                  2.00347800    2.06089500    2.07972600
 H                  2.85478600    1.39221600    2.17278100
 C                  1.96941500    3.25791500    2.79058300
 H                  2.79740500    3.52911500    3.43992800
 C                  0.86930800    4.11029200    2.67088300
 H                  0.83957100    5.04315100    3.22743900
 C                 -0.19278400    3.76901300    1.83866700
 H                 -1.04306900    4.43970100    1.74880900
 C                 -1.92838100    3.59018000   -0.96026000
 C                 -0.86396700    4.40320000   -1.37875900
 H                  0.14551200    4.20062100   -1.03212700
 C                 -1.08998000    5.48627700   -2.22614600
 H                 -0.25427100    6.10948800   -2.53290800
 C                 -2.37903500    5.77483600   -2.67239500
 H                 -2.55338000    6.62299700   -3.32845000
 C                 -3.44377900    4.97261200   -2.26577500
 H                 -4.45399700    5.19420200   -2.59965500
 C                 -3.22175000    3.88615800   -1.41972100
 H                 -4.07007600    3.28544800   -1.10244900
 C                  6.90747700    0.36452300   -0.67025200
 H                  6.73950300    1.05224800   -1.51251800
 H                  6.19073600    0.66575600    0.10759000
 C                  9.95414400    0.24035200   -1.33829200
 H                  9.91132700   -0.81841200   -1.61860600
 H                 10.96951600    0.44513900   -0.97925000
 H                  9.79726300    0.83516400   -2.24575900
 C                  8.82475500    2.50346400    0.45783900
 H                  8.66241700    3.14725900   -0.41451400
 H                  9.82218000    2.72624200    0.85426500
 H                  8.09224100    2.78427000    1.22373000
 C                  8.97199300   -0.40124700    1.53603300
 H                  8.23715800   -0.18431000    2.32038900
 H                  9.96780400   -0.21007300    1.95254500
 H                  8.91208500   -1.47102200    1.30447800
 C                  2.86858700   -1.97154700   -1.92661900
 H                  2.96395100   -1.46279900   -2.89372700
 H                  2.51803900   -2.99253400   -2.14484800
 C                  4.21382200   -2.02485300   -1.23618700
 C                  5.20856200   -1.22504300   -1.65490300
 H                  4.99336800   -0.57051800   -2.50393100
 C                  6.60201500   -1.07878600   -1.11517300
 H                  6.77710600   -1.76998400   -0.28359900
 H                  7.31297000   -1.36788200   -1.90370600
 C                  4.32354600   -3.01301300   -0.10518500
 H                  4.16291800   -4.03690800   -0.47158500
 H                  5.29775800   -2.99006900    0.38799000
 H                  3.56226300   -2.83367000    0.66636200
 C                 -1.19246300   -0.33130500   -3.38913000
 H                 -1.49720100   -1.34045800   -3.68574700
 H                 -1.48357700    0.44444300   -4.08938600
 C                  0.01589800   -0.18051800   -2.67797800
 C                  0.45067300   -1.19394700   -1.80611400
 H                  0.04580800   -2.19043700   -2.03147000
 C                  1.78124400   -1.24465400   -1.09779100
 H                  1.67083200   -1.75067500   -0.12894900
 H                  2.14548200   -0.23504500   -0.87911100
 C                  0.72352700    1.15154500   -2.74334000
 H                  1.13856900    1.46414300   -1.78076900
 H                  1.56175200    1.07268000   -3.44750200
 H                  0.05941000    1.94065900   -3.10610400
 C                 -4.68287500   -2.23464800   -2.56636900
 H                 -4.03544600   -2.01113300   -3.41127800
 H                 -5.16669200   -3.20667600   -2.57806200
 C                 -4.94894700   -1.33269100   -1.59718500
 C                 -4.34118000    0.01280900   -1.59584600
 H                 -4.47198800    0.60188100   -0.68561700
 C                 -3.74458400    0.59400600   -2.67337200
 H                 -3.77683600    0.13511700   -3.65555200
 H                 -3.37324100    1.61289300   -2.63397300
 C                 -5.90138900   -1.62517400   -0.46841300
 H                 -5.43169500   -1.44933200    0.50690600
 H                 -6.76963800   -0.95645300   -0.52717400
 H                 -6.26609200   -2.65517900   -0.49976700
 Y                 -1.89343800   -0.80725300   -0.87916700
115
Y-TS3cis-si, 189.87i
 P                 -2.04716300    1.86667900   -0.02070200
 Si                 8.61787500    1.19501300    0.07425500
 O                  0.33667100   -4.19539900    1.61679600
 N                 -0.94745100   -3.08731200    0.14374000
 N                 -2.10411000   -0.67160600    1.41408800
 C                 -0.90472000   -4.51359900   -0.32395600
 C                  0.29783400   -5.04352500    0.46326400
 H                  0.18932800   -6.07476100    0.80383800
 H                  1.24451700   -4.93105000   -0.08079300
 C                 -0.31362800   -3.05808600    1.29260600
 C                 -0.22852500   -2.01384100    2.29002100
 C                 -1.15722900   -0.92816600    2.38573500
 C                 -1.03936200   -0.09325500    3.52823900
 H                 -1.72451600    0.74034200    3.63245200
 C                 -0.06094800   -0.28245100    4.48284700
 H                 -0.00626900    0.40174600    5.32595200
 C                  0.86583700   -1.32878000    4.36609300
 H                  1.63974500   -1.47436600    5.11299800
 C                  0.76648800   -2.17805800    3.28629400
 H                  1.45453900   -3.01011100    3.18960200
 C                 -3.19164700    0.15743100    1.79441700
 C                 -3.35614700    1.43101500    1.20781400
 C                 -4.43483100    2.24068100    1.58303200
 H                 -4.55255300    3.22594800    1.14063000
 C                 -5.35764000    1.79578400    2.52675400
 H                 -6.18973200    2.43226000    2.81399100
 C                 -5.20331200    0.53313900    3.10262700
 H                 -5.92090300    0.17933100    3.83820700
 C                 -4.13169200   -0.27815800    2.74131800
 H                 -3.99953400   -1.25665600    3.19595700
 C                 -0.69027500   -4.65295300   -1.82557200
 H                 -1.50883000   -4.19701300   -2.39008200
 H                 -0.65594300   -5.71315200   -2.10087100
 H                  0.25536100   -4.19952200   -2.14169200
 C                 -2.18854500   -5.21770400    0.13235500
 H                 -3.07042400   -4.72837100   -0.28635200
 H                 -2.27324500   -5.19618500    1.22429300
 H                 -2.18741000   -6.26479800   -0.19197300
 C                 -0.73529500    2.65737600    1.01381500
 C                  0.53443400    2.07549500    1.08032700
 H                  0.74460300    1.16509400    0.52524600
 C                  1.53336300    2.64580700    1.87003800
 H                  2.51622100    2.18472400    1.91489300
 C                  1.26628100    3.80134400    2.60038300
 H                  2.04321300    4.24868800    3.21439500
 C                 -0.00206500    4.38351800    2.54674700
 H                 -0.21377900    5.28248600    3.11939100
 C                 -0.99966900    3.81504000    1.75991700
 H                 -1.98300300    4.27608100    1.72166300
 C                 -2.72816200    3.26974900   -1.01605400
 C                 -1.88212900    4.31479000   -1.41795600
 H                 -0.85991300    4.35953200   -1.05322000
 C                 -2.34519700    5.31428600   -2.27246500
 H                 -1.67703000    6.11978300   -2.56516200
 C                 -3.65719300    5.28730200   -2.74224200
 H                 -4.01780400    6.07028200   -3.40338000
 C                 -4.50618700    4.25231500   -2.35248200
 H                 -5.53367600    4.22593100   -2.70560600
 C                 -4.04599800    3.24881900   -1.50091400
 H                 -4.73062700    2.45984200   -1.20236100
 C                  6.85767600    0.88928100   -0.61119700
 H                  6.62189000    1.69961400   -1.31702600
 H                  6.14146600    0.99617700    0.21642400
 C                  9.87884100    1.15778900   -1.34286300
 H                  9.89288400    0.18551600   -1.84856100
 H                 10.89030200    1.34703900   -0.96494100
 H                  9.65600400    1.92475200   -2.09375900
 C                  8.63905500    2.90007700    0.90724200
 H                  8.39254600    3.69513700    0.19390300
 H                  9.62982100    3.12063800    1.32113800
 H                  7.91639400    2.95024800    1.73013900
 C                  9.04817300   -0.14203800    1.35223600
 H                  8.31864600   -0.16061600    2.17053400
 H                 10.03460900    0.04643900    1.79166100
 H                  9.07487200   -1.14068600    0.90111400
 C                  2.96129300   -1.47766600   -2.20793800
 H                  3.02163900   -0.86707000   -3.11673300
 H                  2.68159400   -2.49239200   -2.53208300
 C                  4.30633800   -1.51815800   -1.51655600
 C                  5.25482100   -0.62696700   -1.84837300
 H                  5.00080300    0.10325200   -2.62140000
 C                  6.64289800   -0.47354400   -1.29758300
 H                  6.88044000   -1.28299600   -0.59891500
 H                  7.35594000   -0.57297800   -2.12943500
 C                  4.47400900   -2.61206100   -0.49491900
 H                  4.38481300   -3.60008700   -0.96890700
 H                  5.44067400   -2.57736600    0.01192300
 H                  3.69865900   -2.56376300    0.28190900
 C                 -1.38956500   -0.31975400   -3.41500300
 H                 -1.45445900   -1.34337300   -3.79246100
 H                 -1.65205000    0.40725700   -4.17766500
 C                 -0.16909000   -0.01121200   -2.70220300
 C                  0.48726800   -1.00143100   -1.99327000
 H                  0.16989300   -2.02928700   -2.21385000
 C                  1.82599100   -0.91658600   -1.31472400
 H                  1.80053900   -1.48173100   -0.37374200
 H                  2.07482900    0.11702900   -1.05284800
 C                  0.31332800    1.41690000   -2.74608000
 H                  0.88584300    1.71141800   -1.86357300
 H                  0.96915500    1.53759400   -3.61867700
 H                 -0.51889900    2.11629600   -2.86630300
 C                 -3.75065300   -2.87368800   -2.26546400
 H                 -3.18169800   -2.61057600   -3.15450300
 H                 -3.95735800   -3.92983800   -2.13015400
 C                 -4.39336300   -1.93072900   -1.51192300
 C                 -4.12838000   -0.51841600   -1.69766500
 H                 -4.52507000    0.17485400   -0.95854100
 C                 -3.52629000   -0.01249400   -2.86469900
 H                 -3.65945100   -0.56613200   -3.79071500
 H                 -3.49004400    1.06575700   -2.98080700
 C                 -5.34756100   -2.32246400   -0.41354800
 H                 -5.15616700   -1.76806100    0.51216800
 H                 -6.37145400   -2.07931400   -0.72493100
 H                 -5.30728300   -3.39336000   -0.19703800
 Y                 -1.85768400   -1.06085000   -0.81985600
115
Y-P3cis-si
 P                 -1.13556500    1.93405200    0.17590000
 Si                 8.37397600    0.35662600    0.05439800
 O                 -1.50263300   -4.56041100    1.43463000
 N                 -2.10224200   -2.95279700   -0.01383400
 N                 -2.42270800   -0.38063300    1.40904000
 C                 -2.55978500   -4.25234200   -0.61329100
 C                 -1.73463600   -5.25225600    0.20165400
 H                 -2.25715300   -6.18297400    0.42918600
 H                 -0.76271000   -5.47573300   -0.25746000
 C                 -1.64532200   -3.24352800    1.18577200
 C                 -1.32159500   -2.38486600    2.30482600
 C                 -1.79569900   -1.04013400    2.44007000
 C                 -1.55803000   -0.39922000    3.68278400
 H                 -1.90638500    0.61926900    3.81389400
 C                 -0.86356700   -1.01490700    4.70409900
 H                 -0.69024800   -0.47017700    5.62879800
 C                 -0.36791600   -2.31891000    4.55444600
 H                  0.18541300   -2.79935900    5.35498100
 C                 -0.60792100   -2.98473100    3.37283700
 H                 -0.25793000   -4.00296600    3.24699700
 C                 -3.14350600    0.80609200    1.69160300
 C                 -2.70802500    2.03723900    1.14746300
 C                 -3.44071700    3.20560000    1.39724800
 H                 -3.09857900    4.15464900    0.99440300
 C                 -4.59653000    3.16271300    2.17093400
 H                 -5.15316100    4.07539700    2.36426200
 C                 -5.03244600    1.94605000    2.70369900
 H                 -5.93584200    1.90902100    3.30661900
 C                 -4.31562500    0.77936800    2.46600900
 H                 -4.64646300   -0.16986900    2.87921900
 C                 -2.27453600   -4.37926100   -2.10325900
 H                 -2.85396100   -3.65568000   -2.68451500
 H                 -2.56956300   -5.37535100   -2.45229500
 H                 -1.21010300   -4.25485600   -2.32904300
 C                 -4.05680800   -4.42055300   -0.32751200
 H                 -4.62847300   -3.61276300   -0.79056500
 H                 -4.25208200   -4.40459700    0.75022400
 H                 -4.41700100   -5.37500000   -0.72843200
 C                  0.15127400    2.06466500    1.50009400
 C                  1.23414600    1.18111800    1.51911800
 H                  1.31667400    0.40661700    0.76318400
 C                  2.21408400    1.28667400    2.50739000
 H                  3.05174600    0.59458700    2.51283900
 C                  2.11482000    2.27562500    3.48295700
 H                  2.87698500    2.35888800    4.25302400
 C                  1.03499000    3.16104700    3.47097300
 H                  0.95567600    3.93453600    4.23020700
 C                  0.05720400    3.05713700    2.48613600
 H                 -0.77994300    3.74994400    2.48453300
 C                 -0.96571000    3.54617200   -0.71817900
 C                  0.29334800    4.15900200   -0.79654000
 H                  1.13756400    3.74221900   -0.25473800
 C                  0.47338400    5.31342300   -1.55702700
 H                  1.45520100    5.77710100   -1.60144900
 C                 -0.59847100    5.87624800   -2.24756800
 H                 -0.45777400    6.78006600   -2.83374600
 C                 -1.85454800    5.27528700   -2.17653500
 H                 -2.69932500    5.71019800   -2.70422100
 C                 -2.03613200    4.11574100   -1.42454800
 H                 -3.02397800    3.66788600   -1.37822400
 C                  6.63701400    0.05633400   -0.69018800
 H                  6.54700300    0.67737300   -1.59397800
 H                  5.88681100    0.44493800    0.01382100
 C                  9.70734300   -0.19930300   -1.17505600
 H                  9.64872300   -1.27458200   -1.37920100
 H                 10.70816200    0.00614100   -0.77768700
 H                  9.61479500    0.33030600   -2.13047500
 C                  8.55397600    2.21381600    0.39988100
 H                  8.45625700    2.80115400   -0.52057300
 H                  9.53589600    2.43640600    0.83329900
 H                  7.79182900    2.56515500    1.10533500
 C                  8.55425100   -0.61286900    1.67747200
 H                  7.78694900   -0.32116500    2.40443500
 H                  9.53230300   -0.42103200    2.13383700
 H                  8.47305900   -1.69419300    1.51675800
 C                  2.59835600   -2.20691300   -2.04723100
 H                  2.79468400   -1.82922300   -3.05770800
 H                  2.19605900   -3.22484600   -2.16420500
 C                  3.88280900   -2.24893300   -1.24801100
 C                  4.94710300   -1.54450600   -1.66620600
 H                  4.83045400   -0.97217000   -2.59053000
 C                  6.30288200   -1.40736600   -1.03644900
 H                  6.38833400   -2.03162100   -0.14041700
 H                  7.05365300   -1.78923600   -1.74419100
 C                  3.85253900   -3.11965400   -0.01988400
 H                  3.69352500   -4.17147500   -0.29657000
 H                  4.77669800   -3.06853700    0.55966100
 H                  3.02867800   -2.84618200    0.65395200
 C                 -1.46925700   -0.82173300   -3.90342000
 H                 -1.89109100   -1.77478900   -3.55120800
 H                 -1.09908600   -1.04509600   -4.91624700
 C                 -0.27111500   -0.45263400   -3.05224300
 C                  0.22877400   -1.36266000   -2.17675800
 H                 -0.26442000   -2.34060500   -2.15710500
 C                  1.51153000   -1.31390200   -1.39799900
 H                  1.33226800   -1.66528900   -0.37226200
 H                  1.89949500   -0.29375000   -1.32337800
 C                  0.35783700    0.88040600   -3.33824400
 H                  1.24216600    1.07398000   -2.72899700
 H                  0.65807900    0.92195000   -4.39424900
 H                 -0.35056500    1.69986000   -3.17740400
 C                 -4.42121400   -1.12198200   -1.97364400
 H                 -4.06863400   -1.75714400   -2.79150700
 H                 -5.30813500   -1.50187800   -1.47121700
 C                 -4.27271800    0.27917300   -2.10426100
 C                 -3.19878900    0.85758200   -2.78700600
 H                 -3.13332300    1.94150900   -2.74081600
 C                 -2.56988300    0.24972800   -4.03904900
 H                 -3.36389100   -0.19483200   -4.65740300
 H                 -2.16097000    1.07538700   -4.63147200
 C                 -5.20068700    1.15882100   -1.29735200
 H                 -4.76448300    2.13238800   -1.06012100
 H                 -6.10287400    1.33602900   -1.89749100
 H                 -5.52125400    0.68682000   -0.36293700
 Y                 -2.22284800   -0.68847300   -0.79828200
115
Y-TS3anti-syn, 56.01i
 P                 -0.50431700    1.85867900    0.33656000
 Si                 8.37228100   -0.31444200    0.06830200
 O                 -3.22991000   -4.16817600    1.49969400
 N                 -2.94737300   -2.51864500    0.01021800
 N                 -2.55028000    0.05166200    1.42107400
 C                 -3.78742500   -3.55019200   -0.67889100
 C                 -3.54767200   -4.76090200    0.23008400
 H                 -4.42372400   -5.39697800    0.36605200
 H                 -2.69145200   -5.37003000   -0.08702700
 C                 -2.81256700   -2.91266900    1.25985600
 C                 -2.33112700   -2.18946400    2.41503600
 C                 -2.31365900   -0.75652200    2.50801400
 C                 -2.00650100   -0.20531600    3.77934900
 H                 -1.98893700    0.87438100    3.88005600
 C                 -1.69304900   -0.99542000    4.86589800
 H                 -1.44307400   -0.51979000    5.81099500
 C                 -1.67624600   -2.39562800    4.76018000
 H                 -1.42055600   -3.01461800    5.61413200
 C                 -2.00163500   -2.97024500    3.55227600
 H                 -2.02200300   -4.05011100    3.45514300
 C                 -2.90287000    1.40585900    1.63093600
 C                 -2.07866800    2.43145300    1.11424900
 C                 -2.46130200    3.77286500    1.24778200
 H                 -1.82718300    4.55806100    0.84528900
 C                 -3.64432000    4.10575800    1.90019900
 H                 -3.93233000    5.14797300    2.00357400
 C                 -4.45505100    3.09490600    2.42290400
 H                 -5.38147100    3.34989400    2.93058600
 C                 -4.09237300    1.75991000    2.28734400
 H                 -4.72812800    0.97134700    2.68101100
 C                 -3.34483500   -3.81194400   -2.11170500
 H                 -3.54847600   -2.94548000   -2.75016500
 H                 -3.90745500   -4.65358300   -2.53092900
 H                 -2.27936900   -4.06217100   -2.16762900
 C                 -5.25299700   -3.10275000   -0.63479400
 H                 -5.38470500   -2.14926300   -1.15677900
 H                 -5.59177600   -2.97609200    0.39933600
 H                 -5.89334100   -3.85057500   -1.11685200
 C                  0.67390000    1.72913800    1.75110800
 C                  1.55843600    0.64710200    1.81173200
 H                  1.54095600   -0.11367500    1.03677800
 C                  2.46970200    0.53879000    2.86241700
 H                  3.15264700   -0.30545500    2.90056500
 C                  2.49898400    1.51088200    3.85993200
 H                  3.20699600    1.42767600    4.67999600
 C                  1.61669600    2.59187600    3.80732800
 H                  1.63787800    3.35081100    4.58479600
 C                  0.70646500    2.70269000    2.75959000
 H                  0.01961700    3.54416300    2.72839900
 C                  0.10695600    3.29235500   -0.65347700
 C                  1.44662400    3.69415500   -0.57980800
 H                  2.11967200    3.22406000    0.13145300
 C                  1.92323900    4.70922200   -1.40949300
 H                  2.96332500    5.01562900   -1.33705100
 C                  1.07159400    5.33376200   -2.31856600
 H                  1.44445600    6.12799600   -2.95927700
 C                 -0.26458400    4.93973400   -2.39720300
 H                 -0.93840500    5.42853800   -3.09592800
 C                 -0.74441600    3.92187100   -1.57543200
 H                 -1.79154400    3.63608600   -1.64068400
 C                  6.61481100   -0.51962900   -0.65960900
 H                  6.53986800    0.13182100   -1.54324400
 H                  5.89062100   -0.12158300    0.06614600
 C                  9.66528000   -0.89184400   -1.19376400
 H                  9.56087500   -1.95859000   -1.42273300
 H                 10.67878100   -0.73628800   -0.80603600
 H                  9.58125000   -0.33567500   -2.13475900
 C                  8.63428600    1.52375400    0.46077900
 H                  8.55620500    2.13860100   -0.44345400
 H                  9.62751300    1.69316500    0.89244300
 H                  7.89220700    1.88836400    1.18078700
 C                  8.53114200   -1.33523900    1.66164800
 H                  7.79406900   -1.02308200    2.41105800
 H                  9.52631900   -1.20906300    2.10365200
 H                  8.38850800   -2.40585100    1.47373800
 C                  2.47742500   -2.56130600   -2.06621200
 H                  2.68856700   -2.15451900   -3.06222300
 H                  2.02614000   -3.55316100   -2.21954400
 C                  3.76017100   -2.68995600   -1.27411300
 C                  4.85166500   -2.01525100   -1.67111700
 H                  4.75534500   -1.40602100   -2.57408800
 C                  6.21487200   -1.95680400   -1.04569300
 H                  6.27730300   -2.61080000   -0.16898900
 H                  6.94437100   -2.35025900   -1.76922200
 C                  3.69690500   -3.60479400   -0.07986500
 H                  3.50317900   -4.63940600   -0.39590600
 H                  4.62021900   -3.60689000    0.50353300
 H                  2.87967000   -3.33003500    0.60169800
 C                 -1.44390700   -0.87305100   -3.94722700
 H                 -1.89401000   -1.83428200   -3.66618400
 H                 -1.10570400   -0.99881300   -4.98763100
 C                 -0.21223700   -0.64442000   -3.09910300
 C                  0.15741100   -1.57372500   -2.17619700
 H                 -0.44198000   -2.49321600   -2.14987000
 C                  1.43405200   -1.64204800   -1.38221600
 H                  1.22635600   -2.03573400   -0.37694100
 H                  1.87804100   -0.65014800   -1.24990100
 C                  0.57764200    0.59580600   -3.40202400
 H                  1.45433400    0.71880800   -2.76392700
 H                  0.91891500    0.55612000   -4.44529300
 H                 -0.03818900    1.49797700   -3.31306600
 C                 -5.20175000    0.65150300   -1.26941200
 H                 -4.72298100    0.26378800   -0.36802500
 H                 -6.25652100    0.89411600   -1.15803400
 C                 -4.53638400    0.86674100   -2.41798000
 C                 -3.04378200    0.64193300   -2.52083100
 H                 -2.57677400    1.62388900   -2.28752300
 C                 -2.52767600    0.23123300   -3.92158700
 H                 -3.35348000   -0.16672900   -4.52269400
 H                 -2.15329300    1.09770500   -4.48486800
 C                 -5.28245600    1.42540900   -3.60749100
 H                 -4.81284800    2.35331100   -3.96040400
 H                 -5.28328100    0.73316500   -4.45839900
 H                 -6.32680200    1.64192300   -3.36188800
 Y                 -2.01618800   -0.47904100   -0.70498100
89
Lu-C1trans-si
 P                 -2.25087900   -0.34302600    0.02229400
 Si                 2.79630500    1.90764600    2.44752600
 O                  4.35435200   -1.38652700   -1.59376400
 N                  2.49888500   -0.13231700   -1.51331300
 N                  0.35945100   -1.75410100   -0.26116700
 C                  3.25153000    0.37917500   -2.69420700
 C                  4.61837500   -0.31287200   -2.51166200
 H                  5.01959600   -0.74743700   -3.42930700
 H                  5.36991200    0.34164700   -2.05630200
 C                  3.16360300   -1.15156800   -1.02894800
 C                  2.78869600   -2.06891600    0.03580600
 C                  1.43580700   -2.39800700    0.34385000
 C                  1.21992200   -3.39226300    1.32553400
 H                  0.19438900   -3.64999500    1.57167200
 C                  2.26764400   -4.01007400    1.98190100
 H                  2.05463800   -4.75354000    2.74561900
 C                  3.59611600   -3.67347200    1.68220600
 H                  4.41911600   -4.15410200    2.20158200
 C                  3.84416000   -2.72116500    0.71549100
 H                  4.86472200   -2.45582900    0.46181700
 C                 -0.71879300   -2.53752600   -0.69881500
 C                 -2.03655400   -2.01869500   -0.68579800
 C                 -3.10395400   -2.77458100   -1.18896900
 H                 -4.10605100   -2.35389200   -1.17962500
 C                 -2.89595100   -4.05225500   -1.69652800
 H                 -3.72991900   -4.63263400   -2.07942500
 C                 -1.59958700   -4.57225900   -1.70939300
 H                 -1.41664300   -5.56420800   -2.11452900
 C                 -0.52956700   -3.83017000   -1.22622800
 H                  0.47452300   -4.24221900   -1.26513800
 C                  3.39989000    1.89698300   -2.65873600
 H                  2.43778100    2.39543200   -2.81242500
 H                  4.06628700    2.23174700   -3.46158500
 H                  3.81947100    2.23069700   -1.70407700
 C                  2.54992400   -0.08599900   -3.97431800
 H                  1.53119000    0.31404700   -4.03163900
 H                  2.48585300   -1.17854400   -4.01098100
 H                  3.09597000    0.25870100   -4.85982400
 C                 -2.77848800   -0.58133500    1.77326100
 C                 -2.60425100    0.47869700    2.67401200
 H                 -2.15176000    1.41004200    2.34069200
 C                 -3.00688100    0.34594800    4.00179500
 H                 -2.86903400    1.17233900    4.69366400
 C                 -3.57275100   -0.85021400    4.44156700
 H                 -3.87981900   -0.95702800    5.47830600
 C                 -3.73823700   -1.91157000    3.55178000
 H                 -4.17598500   -2.84561400    3.89341700
 C                 -3.34461900   -1.78113100    2.22132100
 H                 -3.47252700   -2.61335200    1.53535500
 C                 -3.72960000    0.34725000   -0.84580600
 C                 -4.77394700    0.96054100   -0.14283500
 H                 -4.77157300    0.96634200    0.94346600
 C                 -5.83371100    1.55067300   -0.83295300
 H                 -6.64325100    2.01434200   -0.27567000
 C                 -5.86230000    1.53676700   -2.22597600
 H                 -6.69098300    1.99360900   -2.75961000
 C                 -4.82704800    0.92436500   -2.93322900
 H                 -4.84923500    0.89697500   -4.01936000
 C                 -3.76544500    0.33558600   -2.24986900
 H                 -2.98158800   -0.16639900   -2.81394300
 C                  1.21943800    1.11047600    1.77162300
 H                  0.39399700    1.77327700    2.10216300
 H                  1.08329700    0.18274600    2.36067100
 C                  2.73645400    2.00095400    4.34512100
 H                  1.87267300    2.58283000    4.68773800
 H                  3.63990900    2.47332400    4.74903300
 H                  2.65783600    0.99977600    4.78486200
 C                  4.34796400    0.92607100    1.95548800
 H                  4.28735100   -0.11225600    2.29976900
 H                  5.24359200    1.37347600    2.40235200
 H                  4.49087600    0.91356300    0.86817900
 C                  2.98375300    3.68292300    1.78351300
 H                  3.11396500    3.70482600    0.69448200
 H                  3.86169700    4.16827300    2.22558200
 H                  2.11063700    4.29627600    2.03896600
 C                 -0.54942500    2.40086500   -2.05163000
 H                 -1.42773200    1.76224700   -2.15277400
 H                  0.19557800    2.34336200   -2.84354100
 C                 -0.55878400    3.44606400   -1.17691700
 C                 -1.68030900    3.59826200   -0.24636700
 H                 -2.49473800    2.88411100   -0.35903000
 C                 -1.77683500    4.56095900    0.68296700
 H                 -1.00621700    5.31169900    0.83477400
 H                 -2.65154400    4.63157600    1.32283200
 C                  0.53111400    4.47879000   -1.17903900
 H                  0.10611000    5.45999900   -1.42213600
 H                  1.01007700    4.56909800   -0.19843500
 H                  1.30089000    4.25471900   -1.92081900
 Lu                 0.56175100    0.44827800   -0.32210200
89
Lu-TS1trans-si, 236.15i
 P                 -2.28135500    0.00059600    0.17358800
 Si                 2.69801400    3.38327500   -0.80371100
 O                  3.87494100   -2.67026900    0.90628600
 N                  2.19304200   -1.92439600   -0.38127500
 N                  0.24136200   -0.71592700    1.49558200
 C                  2.64963500   -3.19065800   -1.03359600
 C                  3.97792800   -3.45122000   -0.29714200
 H                  4.12788200   -4.49323000   -0.00865100
 H                  4.85092200   -3.09491300   -0.85616000
 C                  2.87680300   -1.79772500    0.72699300
 C                  2.68638900   -0.84217600    1.80642700
 C                  1.39351900   -0.39920800    2.21258300
 C                  1.33077600    0.41561300    3.36772900
 H                  0.35415400    0.75798300    3.69637700
 C                  2.46645700    0.79292800    4.05955700
 H                  2.37154500    1.43747700    4.92966800
 C                  3.73556100    0.36211900    3.64319600
 H                  4.62660700    0.66075400    4.18631900
 C                  3.83375100   -0.45647200    2.53686700
 H                  4.80259800   -0.82257900    2.21229800
 C                 -0.87027400   -1.16200800    2.22510600
 C                 -2.17727400   -0.94198400    1.73096300
 C                 -3.29706000   -1.43469300    2.41030800
 H                 -4.28911500   -1.25592200    2.00392300
 C                 -3.14905000   -2.14921500    3.59425300
 H                 -4.02014900   -2.52992700    4.11869700
 C                 -1.86292900   -2.37451100    4.09025800
 H                 -1.72774800   -2.94411600    5.00625000
 C                 -0.74274900   -1.89542900    3.42141900
 H                  0.24798800   -2.10143600    3.81535900
 C                  2.87809500   -3.02780500   -2.52911600
 H                  1.93386800   -2.84844300   -3.04688000
 H                  3.31575500   -3.94280300   -2.94401900
 H                  3.56159500   -2.19857400   -2.73988400
 C                  1.61792300   -4.28673000   -0.74727900
 H                  0.64606100   -4.02205300   -1.17788000
 H                  1.48610500   -4.43276200    0.33006000
 H                  1.93643300   -5.23764300   -1.18957300
 C                 -2.59527000    1.75509100    0.66888000
 C                 -2.64788900    2.75377500   -0.31730900
 H                 -2.56412800    2.49462200   -1.37038600
 C                 -2.84125500    4.08752700    0.03759700
 H                 -2.89546800    4.84882800   -0.73599000
 C                 -2.96710700    4.44217000    1.38112800
 H                 -3.11430100    5.48244800    1.65783800
 C                 -2.91002500    3.45714900    2.36552000
 H                 -3.01576900    3.72682700    3.41289600
 C                 -2.72805500    2.11963900    2.01435700
 H                 -2.69696700    1.35705800    2.78686100
 C                 -3.82517400   -0.58601600   -0.64901500
 C                 -4.89299800    0.26241400   -0.96104100
 H                 -4.86270400    1.31048500   -0.67895000
 C                 -6.01416700   -0.23793800   -1.62413300
 H                 -6.83963000    0.42918500   -1.85716800
 C                 -6.08162300   -1.58369700   -1.97741200
 H                 -6.95731700   -1.96937700   -2.49184700
 C                 -5.02358500   -2.43720600   -1.66153000
 H                 -5.07467000   -3.49062800   -1.92318500
 C                 -3.89991000   -1.94216700   -1.00547000
 H                 -3.09145600   -2.62232300   -0.74341100
 C                  1.70437300    1.76616100   -0.57255800
 H                  1.11615900    1.92607200    0.35325200
 H                  2.50811000    1.03661000   -0.32434000
 C                  1.54930100    4.86199300   -1.11090700
 H                  1.12867600    4.87740100   -2.12207600
 H                  2.11618300    5.79167700   -0.98340900
 H                  0.72113000    4.88135900   -0.39292800
 C                  3.66705000    3.69022500    0.79576600
 H                  2.99199900    3.83469700    1.64683200
 H                  4.28507700    4.59121800    0.70166100
 H                  4.33046600    2.85170100    1.03510600
 C                  3.92544900    3.18208800   -2.23739400
 H                  4.56622100    2.30394000   -2.09309000
 H                  4.58144000    4.05913600   -2.28569800
 H                  3.43824000    3.09173900   -3.21480300
 C                 -0.63027700   -1.59214600   -3.05227000
 H                 -1.57037300   -1.55865400   -2.50077700
 H                 -0.38372800   -2.54041800   -3.52142200
 C                  0.03115600   -0.43776600   -3.38040800
 C                 -0.36266600    0.81642400   -2.77068800
 H                 -1.39933000    0.90083500   -2.45232900
 C                  0.52840000    1.85452900   -2.47422100
 H                  1.45758700    1.93965700   -3.02706600
 H                  0.11680300    2.79919600   -2.13913000
 C                  1.23163000   -0.45242100   -4.29532600
 H                  1.07933900    0.27548800   -5.10026300
 H                  2.16152600   -0.16758800   -3.78621400
 H                  1.38272400   -1.43510100   -4.74707900
 Lu                 0.49687700   -0.29763700   -0.70695200
89
Lu-P1trans-si
 P                 -2.49911300    0.66334000    0.09332700
 Si                 5.30867200    2.15306200   -0.21757800
 O                  1.97711100   -4.06949600    0.57432900
 N                  0.52828700   -2.71153900   -0.45438200
 N                 -0.26106100   -0.62444300    1.50113900
 C                  0.27003700   -4.04795100   -1.05702100
 C                  1.49712000   -4.83637600   -0.55236100
 H                  1.26329500   -5.83982100   -0.19315900
 H                  2.30630800   -4.88647800   -1.28938800
 C                  1.41694600   -2.85988100    0.49496700
 C                  1.86686400   -1.86735300    1.46322700
 C                  1.00896600   -0.85528200    2.01254200
 C                  1.54331300   -0.06363200    3.05914700
 H                  0.90914600    0.70798700    3.48470500
 C                  2.83236900   -0.23552800    3.52351300
 H                  3.20349200    0.40747700    4.31728100
 C                  3.66938400   -1.21941500    2.97068000
 H                  4.68272300   -1.35098900    3.33653700
 C                  3.18398000   -2.02288000    1.96143200
 H                  3.80834400   -2.80249500    1.53716000
 C                 -1.35428100   -0.44873500    2.35637800
 C                 -2.54152400    0.13527400    1.84550400
 C                 -3.67995600    0.25826300    2.64733500
 H                 -4.58433400    0.69202200    2.22878600
 C                 -3.67158700   -0.18096900    3.96732300
 H                 -4.55941000   -0.08243300    4.58428100
 C                 -2.51052200   -0.76432300    4.47635800
 H                 -2.49234600   -1.13293300    5.49879300
 C                 -1.37302900   -0.90303100    3.68896200
 H                 -0.49432200   -1.39015600    4.10060000
 C                  0.21637000   -3.97615200   -2.57916000
 H                 -0.63573100   -3.37473300   -2.91553400
 H                  0.09472800   -4.97934000   -3.00221300
 H                  1.13348500   -3.54174700   -2.98965500
 C                 -1.03642000   -4.60306900   -0.47953300
 H                 -1.88027100   -3.95322000   -0.73517800
 H                 -0.98504800   -4.67979000    0.61160200
 H                 -1.24095500   -5.59893500   -0.88822900
 C                 -2.14964600    2.47820000    0.12264700
 C                 -2.26496200    3.21492500   -1.06768800
 H                 -2.64214900    2.74184600   -1.97164700
 C                 -1.93120800    4.56696900   -1.09076900
 H                 -2.03593000    5.13141000   -2.01330200
 C                 -1.46844700    5.19392800    0.06721600
 H                 -1.20790000    6.24848900    0.04728200
 C                 -1.34953100    4.46696100    1.25030600
 H                 -1.00109100    4.95433200    2.15690100
 C                 -1.68901200    3.11406500    1.28235500
 H                 -1.61284900    2.55786100    2.21249200
 C                 -4.19904000    0.49856300   -0.57959800
 C                 -5.16482000    1.50061900   -0.41407900
 H                 -4.91246900    2.42395700    0.10010700
 C                 -6.44991600    1.32009300   -0.92232000
 H                 -7.19410100    2.10101800   -0.79229900
 C                 -6.77965800    0.14428600   -1.59619700
 H                 -7.78178600    0.00876600   -1.99337000
 C                 -5.82163100   -0.85478700   -1.76626100
 H                 -6.07432700   -1.76889500   -2.29631800
 C                 -4.53464100   -0.67682500   -1.26403100
 H                 -3.78892300   -1.45611300   -1.40703800
 C                  3.44659700    1.75481900   -0.42857300
 H                  2.88430200    2.67667700   -0.21534700
 H                  3.16520800    1.03987300    0.36046800
 C                  5.83089800    3.47066300   -1.47734800
 H                  5.70386400    3.12310400   -2.50901300
 H                  6.88771300    3.73043600   -1.34576100
 H                  5.24658800    4.39043800   -1.35761700
 C                  5.57491600    2.80467300    1.54347400
 H                  4.99827200    3.71997600    1.72016700
 H                  6.63132900    3.03906800    1.71751500
 H                  5.26942700    2.06450100    2.29193800
 C                  6.32918500    0.57322100   -0.47779700
 H                  6.02935800   -0.21451000    0.22340000
 H                  7.39529700    0.77180800   -0.31805300
 H                  6.21821200    0.18164800   -1.49561000
 C                 -0.48646700    0.23253300   -3.08629800
 H                 -1.05564700    1.10912600   -2.76606400
 H                 -0.95114700   -0.32333400   -3.89748400
 C                  0.92168000    0.30253700   -3.01227100
 C                  1.54548900    0.97489700   -1.93553100
 H                  0.94200100    1.80353000   -1.51888300
 C                  3.03760000    1.20968200   -1.80304600
 H                  3.58427600    0.27818400   -2.00355000
 H                  3.36705700    1.91660600   -2.58092000
 C                  1.74597100   -0.55039000   -3.94531100
 H                  2.22535500    0.10329500   -4.68561400
 H                  2.55346500   -1.08844900   -3.43665000
 H                  1.12670600   -1.26702900   -4.49176300
 Lu                -0.02689800   -0.50519300   -0.71669200
89
Lu-C1cis-re
 P                  2.15839800    0.08653800   -0.14739800
 Si                -1.21052700   -1.91352000    3.42544400
 O                 -4.61487100    1.57492500   -0.45844300
 N                 -2.93197400    0.11517400   -0.68925100
 N                 -0.34731600    1.53515400   -0.75942100
 C                 -4.13355700   -0.58888000   -1.22117400
 C                 -5.26603100    0.32019400   -0.71198800
 H                 -6.05852700    0.49417500   -1.44223600
 H                 -5.70389700   -0.03104200    0.22992600
 C                 -3.29765300    1.33221100   -0.36769500
 C                 -2.48735500    2.45578800    0.06283600
 C                 -1.08904900    2.57213900   -0.20765300
 C                 -0.46446700    3.79138900    0.14540900
 H                  0.59760500    3.89720300   -0.05041800
 C                 -1.15599300    4.81644600    0.76156400
 H                 -0.62633200    5.72448800    1.03801400
 C                 -2.52203700    4.68583100    1.05126900
 H                 -3.06294100    5.48631500    1.54580100
 C                 -3.17002900    3.52189100    0.69677800
 H                 -4.22933500    3.40824400    0.89822600
 C                  0.68777400    1.87113000   -1.65519300
 C                  1.95183100    1.24056900   -1.56397500
 C                  2.95707200    1.53529100   -2.49442400
 H                  3.92476500    1.04866700   -2.40953900
 C                  2.73255600    2.45392100   -3.51510100
 H                  3.51947700    2.68016400   -4.22850700
 C                  1.48895300    3.08340800   -3.60677700
 H                  1.29942500    3.79873300   -4.40286600
 C                  0.48103400    2.79697500   -2.69403600
 H                 -0.48691700    3.28307400   -2.77854000
 C                 -4.25035100   -1.99890500   -0.65377600
 H                 -3.43279700   -2.63560300   -1.00852100
 H                 -5.18598400   -2.46776100   -0.97835900
 H                 -4.23339300   -1.98931000    0.44058900
 C                 -4.07199300   -0.59696900   -2.75187000
 H                 -3.17229000   -1.11324500   -3.10038800
 H                 -4.04951200    0.42497700   -3.14500400
 H                 -4.94644800   -1.10876100   -3.16978900
 C                  2.73441700    1.15310600    1.24525000
 C                  2.49024900    0.74085200    2.56142100
 H                  1.94949400   -0.18187400    2.75342700
 C                  2.94392500    1.50990600    3.63278700
 H                  2.75221400    1.18293700    4.65110000
 C                  3.63500700    2.69694500    3.39583800
 H                  3.98422200    3.29850600    4.23056200
 C                  3.87750200    3.11287000    2.08626900
 H                  4.41874800    4.03644900    1.89924800
 C                  3.43133900    2.34563800    1.01226300
 H                  3.62468100    2.67489600   -0.00468900
 C                  3.62300300   -0.96439100   -0.56236400
 C                  4.61030000   -1.21642800    0.39891000
 H                  4.56806900   -0.72421900    1.36591900
 C                  5.66026500   -2.08982800    0.11831700
 H                  6.42233400   -2.26918900    0.87183400
 C                  5.73898400   -2.72344200   -1.12047100
 H                  6.56102700   -3.39982900   -1.33704800
 C                  4.76096900   -2.47912100   -2.08402600
 H                  4.81979500   -2.95954000   -3.05702400
 C                  3.70756500   -1.60896000   -1.80780000
 H                  2.96949400   -1.41249600   -2.58176100
 C                 -1.17668800   -0.49438200    2.17820000
 H                 -0.48434500    0.26747500    2.58138200
 H                 -2.17457300   -0.02162400    2.24737500
 C                 -2.22376300   -3.38660400    2.75954500
 H                 -3.25370400   -3.09081900    2.52591400
 H                 -2.27893200   -4.18516700    3.50866000
 H                 -1.78440600   -3.82429100    1.85388700
 C                  0.54667500   -2.53642700    3.81869100
 H                  1.12788600   -2.78971100    2.92352000
 H                  0.50152200   -3.43482000    4.44560100
 H                  1.11288700   -1.78299300    4.37920400
 C                 -2.00762200   -1.37579600    5.06410600
 H                 -1.46909000   -0.52811600    5.50341000
 H                 -2.00413600   -2.19201400    5.79647000
 H                 -3.04852500   -1.06507600    4.91565500
 C                 -0.11011600   -1.81111300   -2.91830400
 H                  0.62077800   -1.22272400   -2.36142800
 H                 -0.27636200   -1.49135900   -3.94287100
 C                 -0.70864500   -2.90678600   -2.41034100
 C                 -0.49445300   -3.33119900   -1.01014500
 H                 -1.34201700   -3.82068100   -0.52484100
 C                  0.65816100   -3.22649000   -0.31749100
 H                  1.58279900   -2.88064200   -0.77324900
 H                  0.71960700   -3.57910200    0.70867300
 C                 -1.63547600   -3.76485900   -3.22841300
 H                 -1.19726200   -4.76231300   -3.35979100
 H                 -2.60290500   -3.91115500   -2.73371500
 H                 -1.81302000   -3.33848600   -4.21891300
 Lu                -0.76658600   -0.53194900   -0.08676700
89
Lu-TS1cis-re, 236.45i
 P                  1.98100700    0.26101100   -0.22921600
 Si                -0.02319800   -3.17078600    2.68833100
 O                 -4.54146900    1.49648400    0.92626300
 N                 -3.01871400    0.19157700   -0.07497800
 N                 -0.54587700    1.67827600   -0.55376400
 C                 -4.34617400   -0.42313000   -0.38912700
 C                 -5.25043900    0.28765800    0.62701800
 H                 -6.23217500    0.56024300    0.23526200
 H                 -5.36947600   -0.27953700    1.55824700
 C                 -3.25627400    1.31130500    0.57757800
 C                 -2.36187800    2.38178600    0.94363000
 C                 -1.09366700    2.59521000    0.31288100
 C                 -0.41146100    3.79391700    0.64579800
 H                  0.55057000    3.98487500    0.18306300
 C                 -0.91298700    4.69062500    1.56650800
 H                 -0.33703800    5.58130100    1.80518600
 C                 -2.14007000    4.45787500    2.20845500
 H                 -2.52641300    5.15999400    2.94022300
 C                 -2.84804800    3.32201000    1.88726000
 H                 -3.80756100    3.13150300    2.35473700
 C                  0.41584800    2.13379300   -1.48749300
 C                  1.70102200    1.54605600   -1.51885600
 C                  2.63530200    1.94303000   -2.48355800
 H                  3.62041900    1.48464700   -2.50093700
 C                  2.31234300    2.92872600   -3.41213000
 H                  3.04343200    3.23698000   -4.15392500
 C                  1.04675400    3.51960700   -3.37967400
 H                  0.78738200    4.28764400   -4.10359100
 C                  0.10795400    3.12661800   -2.43201600
 H                 -0.87875200    3.58154400   -2.41031900
 C                 -4.35877000   -1.93298900   -0.18367900
 H                 -3.67745100   -2.43669800   -0.87676100
 H                 -5.36325400   -2.32931500   -0.36953700
 H                 -4.07294700   -2.20138300    0.83852800
 C                 -4.72863800   -0.05041100   -1.82637400
 H                 -3.98747100   -0.42845800   -2.53838100
 H                 -4.78526100    1.03689900   -1.94438800
 H                 -5.70250000   -0.47788400   -2.09100900
 C                  2.47294400    1.22228300    1.26768500
 C                  2.13124600    0.74950900    2.54010900
 H                  1.56179300   -0.16946900    2.64600300
 C                  2.52599400    1.44826300    3.68098900
 H                  2.25626400    1.07339000    4.66451300
 C                  3.26302400    2.62432200    3.55738000
 H                  3.56962000    3.16971700    4.44568500
 C                  3.60774300    3.10053300    2.29173200
 H                  4.18533000    4.01563300    2.19225800
 C                  3.21511500    2.40530800    1.15050600
 H                  3.48543000    2.78359300    0.16849800
 C                  3.52196600   -0.63385000   -0.72485300
 C                  4.55638800   -0.83632100    0.19782100
 H                  4.49995000   -0.39108400    1.18649500
 C                  5.66990800   -1.60137800   -0.14760900
 H                  6.46611000   -1.74478800    0.57781200
 C                  5.76640600   -2.17335000   -1.41435800
 H                  6.63649200   -2.76646300   -1.68154300
 C                  4.74262000   -1.97567700   -2.34076100
 H                  4.81311400   -2.40925700   -3.33470200
 C                  3.62611600   -1.21610600   -1.99850500
 H                  2.85201300   -1.05740200   -2.74549200
 C                 -0.70854900   -1.91215900    1.43220100
 H                 -0.42160700   -0.91993700    1.84538800
 H                 -1.80886300   -1.97955500    1.48982100
 C                 -1.00364600   -4.79514600    2.58353300
 H                 -2.07436400   -4.61829700    2.73962500
 H                 -0.66618700   -5.47257300    3.37684200
 H                 -0.88773200   -5.33223000    1.63521400
 C                  1.82278300   -3.50513500    2.40368100
 H                  2.02317100   -3.99320000    1.44368900
 H                  2.20169100   -4.16727200    3.19115800
 H                  2.41422900   -2.58325700    2.43813300
 C                 -0.26288600   -2.45916500    4.43151200
 H                  0.28215200   -1.51822600    4.56926900
 H                  0.10076200   -3.16589700    5.18696300
 H                 -1.32125800   -2.26472300    4.63924800
 C                 -0.23456500   -1.18031500   -2.93904000
 H                  0.73904500   -1.15461500   -2.43801300
 H                 -0.29601900   -0.57424100   -3.83676900
 C                 -1.10046500   -2.23891300   -2.72704400
 C                 -1.07117100   -3.08620600   -1.56787500
 H                 -1.89710000   -3.78751200   -1.47265600
 C                 -0.12568200   -3.10173400   -0.53926900
 H                  0.85632100   -2.63518800   -0.64769500
 H                 -0.12389900   -3.95129000    0.12796100
 C                 -2.20145200   -2.49354700   -3.72651200
 H                 -1.88899900   -3.31313300   -4.38640100
 H                 -3.13830400   -2.80448000   -3.25361200
 H                 -2.39175000   -1.62035600   -4.35624600
 Lu                -0.86962400   -0.54877000   -0.57676600
89
Lu-P1cis-re
 P                 -0.92751900    1.83537200    0.34297700
 Si                 6.01445200   -0.05203400    0.39070600
 O                 -1.98247300   -3.93691800    1.60103100
 N                 -0.52560300   -2.46455900    0.75502400
 N                 -1.80155700   -0.59837000   -1.06860600
 C                  0.26119500   -3.30399300    1.71028700
 C                 -0.85999400   -4.00515200    2.48872400
 H                 -0.66160800   -5.05632700    2.70536300
 H                 -1.12833100   -3.48240500    3.41518000
 C                 -1.75685000   -2.93534500    0.73214200
 C                 -2.89456200   -2.54190500   -0.06347300
 C                 -2.91147700   -1.39161400   -0.91733300
 C                 -4.14784000   -1.08395800   -1.54055900
 H                 -4.21546700   -0.19433900   -2.15562400
 C                 -5.26774100   -1.87618600   -1.38439700
 H                 -6.18780500   -1.59488100   -1.89088400
 C                 -5.23353600   -3.02425600   -0.58046000
 H                 -6.11191300   -3.65074700   -0.46458500
 C                 -4.06376000   -3.32955500    0.07903200
 H                 -4.02315100   -4.19530300    0.72938400
 C                 -1.82949300    0.51804700   -1.93916200
 C                 -1.47259000    1.78827100   -1.42028600
 C                 -1.39482200    2.90160600   -2.27066600
 H                 -1.11018800    3.86835100   -1.86563300
 C                 -1.69011900    2.77482900   -3.62256500
 H                 -1.64531600    3.64414800   -4.27206600
 C                 -2.03713700    1.52348600   -4.14164300
 H                 -2.25080000    1.41650000   -5.20179700
 C                 -2.09650800    0.40842000   -3.31595700
 H                 -2.34342600   -0.56708400   -3.72560900
 C                  1.13085800   -2.42982500    2.60932800
 H                  1.90237400   -1.91039900    2.02545900
 H                  1.65840900   -3.03987900    3.35103300
 H                  0.52770000   -1.69026700    3.14806000
 C                  1.09908800   -4.32292600    0.93233400
 H                  1.81032800   -3.81747100    0.27448500
 H                  0.45757100   -4.96505300    0.31946800
 H                  1.66415700   -4.95925500    1.62298500
 C                 -2.42484400    1.76463500    1.40338300
 C                 -2.24972600    1.53277100    2.77523700
 H                 -1.25022300    1.40543300    3.18686900
 C                 -3.35467200    1.48378000    3.62153500
 H                 -3.21351700    1.31118100    4.68497800
 C                 -4.63887000    1.65505300    3.10304000
 H                 -5.50073700    1.61235600    3.76314900
 C                 -4.81596800    1.88187500    1.73903200
 H                 -5.81499800    2.01747300    1.33411300
 C                 -3.71316900    1.93976700    0.88749200
 H                 -3.85505300    2.12068700   -0.17399100
 C                 -0.20769000    3.50886900    0.59135500
 C                 -0.95912500    4.56315200    1.12567000
 H                 -1.99383400    4.40518300    1.41565900
 C                 -0.37725200    5.81920600    1.29132500
 H                 -0.96502200    6.63207800    1.70873200
 C                  0.95031400    6.03311400    0.92287100
 H                  1.39976900    7.01347100    1.05420200
 C                  1.70293700    4.98684300    0.38891600
 H                  2.73831200    5.14928100    0.10243400
 C                  1.12899000    3.72791000    0.23067900
 H                  1.72567000    2.91614600   -0.17995000
 C                  4.22682000    0.07659500    1.09862700
 H                  4.19766300    1.00754200    1.68128800
 H                  4.07747300   -0.73550000    1.82421800
 C                  6.37868400   -1.78452000   -0.28691000
 H                  6.21272000   -2.55802900    0.47216800
 H                  7.42800600   -1.85047300   -0.59776500
 H                  5.75889000   -2.01995700   -1.15854300
 C                  6.22339900    1.23559500   -0.98528500
 H                  5.58889000    1.01618000   -1.85193200
 H                  7.26172100    1.24581900   -1.33645000
 H                  5.98603800    2.24657200   -0.63379700
 C                  7.18520800    0.32918600    1.83027300
 H                  7.01296200    1.33394500    2.23287700
 H                  8.22975400    0.27734100    1.50230700
 H                  7.06053700   -0.38787200    2.64996900
 C                  1.49416600   -0.38547800   -2.45698600
 H                  1.77377200    0.66099700   -2.27911200
 H                  1.09867300   -0.55519800   -3.45493400
 C                  2.28755500   -1.40201700   -1.85566800
 C                  2.83590600   -1.25268000   -0.58223400
 H                  3.36992400   -2.09577800   -0.15098100
 C                  3.08236300    0.08670900    0.07553400
 H                  2.17854600    0.49787700    0.62585600
 H                  3.27337400    0.85562800   -0.68788500
 C                  2.34421200   -2.75081100   -2.53272100
 H                  3.03353600   -2.68777500   -3.38373400
 H                  2.70609700   -3.54055200   -1.86838300
 H                  1.37008500   -3.04818800   -2.93742500
 Lu                 0.29612800   -0.62302400   -0.35535100
102
Lu-C2trans-re
 P                 -2.04296400    1.17498100   -0.07818500
 Si                 4.83971100    2.53556600   -0.60492600
 O                  3.37373700   -2.96349000    0.91414100
 N                  1.34071800   -2.65127200    0.02561900
 N                 -0.14954700   -0.51268400    1.47293000
 C                  1.77436400   -4.02463600   -0.39133000
 C                  3.28213400   -3.92184300   -0.15120200
 H                  3.74738600   -4.84824900    0.18904200
 H                  3.82719500   -3.52695200   -1.01806300
 C                  2.25908100   -2.21108900    0.86428800
 C                  2.24144800   -1.07580000    1.75941800
 C                  1.05945500   -0.34333900    2.11780500
 C                  1.20201200    0.61978200    3.15109900
 H                  0.32541500    1.18640900    3.44336800
 C                  2.41144500    0.88094600    3.75903700
 H                  2.46417700    1.64711400    4.52845400
 C                  3.57127600    0.18546100    3.37979700
 H                  4.52519800    0.39398700    3.85339300
 C                  3.47375300   -0.77342000    2.39785700
 H                  4.35353100   -1.33349400    2.10359200
 C                 -1.33430000   -0.24178000    2.19295800
 C                 -2.37850100    0.51346300    1.60675400
 C                 -3.58520100    0.69755700    2.29154300
 H                 -4.38380000    1.26574100    1.82334900
 C                 -3.77127200    0.16406100    3.56328000
 H                 -4.70949700    0.31841200    4.08819800
 C                 -2.73882300   -0.56693700    4.15439400
 H                 -2.87071900   -0.99026900    5.14694800
 C                 -1.54195800   -0.77353000    3.47807700
 H                 -0.74974700   -1.35851900    3.93721700
 C                  1.43406100   -4.34189500   -1.84045700
 H                  0.35429700   -4.46012700   -1.98112400
 H                  1.89499900   -5.29085600   -2.13614200
 H                  1.79813200   -3.56488900   -2.51925300
 C                  1.16699000   -5.06277100    0.56255200
 H                  0.07457500   -5.06751400    0.51312100
 H                  1.46032000   -4.86213500    1.59830400
 H                  1.51419900   -6.06740600    0.29580000
 C                 -1.24380900    2.82017300    0.19637700
 C                 -0.86030400    3.56006500   -0.93221200
 H                 -1.04389800    3.17180800   -1.93216100
 C                 -0.26608900    4.81072200   -0.78308800
 H                  0.01889400    5.38029800   -1.66352300
 C                 -0.04212000    5.33093700    0.49266800
 H                  0.42174300    6.30662200    0.60851500
 C                 -0.42215800    4.60009300    1.61654700
 H                 -0.25884200    5.00604100    2.61133000
 C                 -1.02324400    3.34909100    1.47183700
 H                 -1.33345600    2.79244800    2.35133700
 C                 -3.66687400    1.64790300   -0.81590800
 C                 -4.38183300    2.76953600   -0.36841200
 H                 -3.98373800    3.38542600    0.43373300
 C                 -5.59346500    3.11217600   -0.96387800
 H                 -6.14034300    3.98157400   -0.60922800
 C                 -6.09858300    2.35039200   -2.01867400
 H                 -7.04077400    2.62500100   -2.48484000
 C                 -5.38533000    1.24767500   -2.48394700
 H                 -5.76525500    0.66333200   -3.31752800
 C                 -4.17311400    0.90139800   -1.88758200
 H                 -3.61081300    0.05366900   -2.27045600
 C                  3.05661500    1.84836600   -0.69383700
 H                  2.38303500    2.70865700   -0.81959800
 H                  2.80304000    1.40908800    0.28108600
 C                  5.19433700    3.58231500   -2.14847700
 H                  5.12870100    2.99099500   -3.06909700
 H                  6.20366600    4.00770600   -2.10295500
 H                  4.48727100    4.41577400   -2.23371900
 C                  4.98601500    3.61923000    0.94415900
 H                  4.27805900    4.45532700    0.90948500
 H                  5.99416200    4.03958700    1.03537300
 H                  4.77895000    3.04164400    1.85211500
 C                  6.08797100    1.10670500   -0.51459800
 H                  5.89990300    0.46613400    0.35479200
 H                  7.11053200    1.49209500   -0.42857200
 H                  6.04818000    0.48016200   -1.41326300
 C                 -0.53020100   -0.50625900   -3.25371000
 H                 -1.21893600    0.29275500   -2.97167100
 H                 -0.87306500   -1.13166100   -4.07329400
 C                  0.84415500   -0.31714000   -3.05460100
 C                  1.33224400    0.46483700   -1.97590800
 H                  0.65189800    1.27222000   -1.66118800
 C                  2.79995400    0.83211300   -1.81327600
 H                  3.40991300   -0.06514300   -1.63376600
 H                  3.16961800    1.24707600   -2.76512800
 C                  1.82162000   -1.10823700   -3.88928700
 H                  2.26832500   -0.43245500   -4.63050000
 H                  2.65285100   -1.51389100   -3.30316700
 H                  1.33504600   -1.91966100   -4.43880700
 C                 -3.04862300   -3.42848000    1.66446000
 H                 -2.11207000   -3.88553100    1.97414800
 H                 -3.82323700   -3.34655100    2.42065100
 C                 -3.24063700   -2.98529400    0.40845600
 C                 -2.16846400   -3.18553800   -0.56926100
 H                 -1.33150800   -3.78445800   -0.20766100
 C                 -2.16981700   -2.81383500   -1.87480700
 H                 -3.00275100   -2.27982200   -2.32283600
 H                 -1.40719400   -3.16219200   -2.56426900
 C                 -4.54127400   -2.37871700   -0.03747400
 H                 -4.41409800   -1.35176900   -0.39759100
 H                 -4.98288000   -2.95929300   -0.85742800
 H                 -5.25987400   -2.35186500    0.78521400
 Lu                -0.17273200   -1.04135400   -0.72030400
102
Lu-TS2trans-re, 269.03i
 P                 -2.15721900    0.97476200   -0.12211400
 Si                 4.49760300    2.69539000   -1.08339700
 O                  3.79021200   -2.09876000    1.43567400
 N                  1.83584200   -2.18843100    0.34202800
 N                 -0.16079800   -0.40685600    1.59753400
 C                  2.54198200   -3.47495700    0.03399500
 C                  3.97471400   -3.11450700    0.44005600
 H                  4.53052700   -3.93568800    0.89567200
 H                  4.55614600   -2.68543400   -0.38580800
 C                  2.57315400   -1.56069900    1.23599700
 C                  2.26177500   -0.42277400    2.06721500
 C                  0.92732100    0.04324600    2.31240200
 C                  0.78124400    1.02814500    3.32501000
 H                 -0.21644900    1.38760500    3.54746500
 C                  1.85846200    1.55976500    4.00126100
 H                  1.68693100    2.32980800    4.74925700
 C                  3.16692000    1.13149200    3.72307800
 H                  4.01546600    1.55474100    4.25090000
 C                  3.35029800    0.15013700    2.77619800
 H                  4.34816200   -0.21725700    2.56588900
 C                 -1.43527300   -0.33607900    2.21151100
 C                 -2.52434500    0.26205400    1.53619600
 C                 -3.80184200    0.24393000    2.10992400
 H                 -4.63583400    0.69100400    1.57685000
 C                 -4.01066800   -0.33513300    3.35741200
 H                 -5.00416800   -0.33845400    3.79631800
 C                 -2.93452300   -0.90993600    4.03689200
 H                 -3.08776000   -1.36910400    5.01003500
 C                 -1.66607200   -0.91671200    3.46969600
 H                 -0.83415600   -1.38261000    3.99074400
 C                  2.45355600   -3.86451300   -1.43471500
 H                  1.42699700   -4.10978300   -1.72777000
 H                  3.05827100   -4.75857000   -1.62311300
 H                  2.82518300   -3.06360700   -2.08001600
 C                  1.99051100   -4.58195900    0.94144800
 H                  0.92743800   -4.75921300    0.75534700
 H                  2.11023000   -4.31646000    1.99708500
 H                  2.52408700   -5.52195300    0.76013900
 C                 -1.50847100    2.67644600    0.20528500
 C                 -1.04200700    3.42435000   -0.88568300
 H                 -1.06258400    3.00291800   -1.88906600
 C                 -0.57976800    4.72547200   -0.70127000
 H                 -0.23082800    5.30035600   -1.55491500
 C                 -0.57280300    5.28984300    0.57496400
 H                 -0.21197600    6.30448100    0.71932200
 C                 -1.03951000    4.55307700    1.66179400
 H                 -1.04722300    4.99346200    2.65530900
 C                 -1.50892900    3.25187800    1.47977300
 H                 -1.89025700    2.69022800    2.32751600
 C                 -3.79342600    1.33913100   -0.90301900
 C                 -4.58124400    2.41571000   -0.46774000
 H                 -4.23494800    3.05011400    0.34363200
 C                 -5.80140000    2.68764100   -1.08181300
 H                 -6.40361200    3.52289600   -0.73478400
 C                 -6.24571000    1.89743500   -2.14284000
 H                 -7.19562000    2.11552200   -2.62298200
 C                 -5.46380000    0.83574400   -2.59223300
 H                 -5.79877700    0.22469700   -3.42590200
 C                 -4.24249400    0.56148000   -1.97745300
 H                 -3.63686000   -0.26132500   -2.34644000
 C                  2.75492700    1.89984500   -1.09321800
 H                  2.01813500    2.71156800   -1.17350800
 H                  2.59035400    1.44420100   -0.10648400
 C                  4.74147900    3.72207400   -2.66005600
 H                  4.69333500    3.10619000   -3.56554800
 H                  5.72127500    4.21352600   -2.65037600
 H                  3.97957400    4.50567200   -2.74456300
 C                  4.62280800    3.81085400    0.44191600
 H                  3.88156700    4.61740700    0.40473100
 H                  5.61460700    4.27266400    0.50794500
 H                  4.45317400    3.24255300    1.36338900
 C                  5.81669500    1.33071400   -1.00098000
 H                  5.66976200    0.68380400   -0.12796200
 H                  6.81830100    1.76891000   -0.92218200
 H                  5.80680400    0.70093600   -1.89843600
 C                 -0.76186300   -1.07855200   -3.09011500
 H                 -1.46748800   -0.31540100   -2.74859300
 H                 -1.08348400   -1.49597900   -4.04094200
 C                  0.62903300   -0.66816000   -3.07443300
 C                  1.09042100    0.33673500   -2.23842600
 H                  0.33607700    1.02574000   -1.83772000
 C                  2.50879500    0.86679100   -2.19827000
 H                  3.22263400    0.03845100   -2.09408100
 H                  2.73077200    1.32052700   -3.17718000
 C                  1.56359200   -1.42181900   -3.98755900
 H                  1.49137000   -0.98270100   -4.99180100
 H                  2.61063300   -1.35434000   -3.68427600
 H                  1.28913200   -2.47749700   -4.08377100
 C                 -2.37914000   -3.82046000    1.26460300
 H                 -1.41570400   -4.13085500    1.66323500
 H                 -3.23737800   -3.95000400    1.91609500
 C                 -2.51214600   -3.32251600    0.02041900
 C                 -1.33985100   -3.21236700   -0.87447500
 H                 -0.50217500   -3.84918800   -0.57123000
 C                 -1.38930300   -2.90272000   -2.26460600
 H                 -2.37103300   -2.74341600   -2.70427900
 H                 -0.72145700   -3.45607800   -2.92077300
 C                 -3.87101400   -2.94563800   -0.50723200
 H                 -3.92638400   -1.89517800   -0.81545100
 H                 -4.13852100   -3.55434500   -1.38123900
 H                 -4.63788000   -3.09957000    0.25601500
 Lu                -0.08749400   -1.19891200   -0.50408700
102
Lu-P2trans-re
 P                 -2.13853200    0.80070500   -0.19996300
 Si                 4.07195400    2.06022100   -2.16056200
 O                  4.07508500   -0.82425400    1.74053100
 N                  2.07982200   -1.56363400    1.03926600
 N                 -0.09400700    0.23466700    1.86525600
 C                  2.99071700   -2.75614600    1.04525600
 C                  4.35379000   -2.06316400    1.07154600
 H                  5.11331200   -2.59290400    1.64890900
 H                  4.73832200   -1.83484200    0.06981000
 C                  2.75962900   -0.57598300    1.58991400
 C                  2.30957800    0.68914100    2.11655200
 C                  0.93042800    1.00766200    2.35251100
 C                  0.67272100    2.19123700    3.09320800
 H                 -0.35743900    2.44582600    3.31360400
 C                  1.68103700    3.03376500    3.51127300
 H                  1.42315200    3.93803100    4.05700200
 C                  3.02587500    2.74512800    3.22920600
 H                  3.81802200    3.41308500    3.55166300
 C                  3.32166900    1.58472000    2.55109100
 H                  4.35551600    1.32446600    2.35607000
 C                 -1.38289000    0.35064100    2.43697600
 C                 -2.49557400    0.61178700    1.60218300
 C                 -3.78864200    0.62527900    2.14484400
 H                 -4.64080400    0.81577500    1.49890000
 C                 -3.98697100    0.40847900    3.50436600
 H                 -4.99177000    0.42896200    3.91625300
 C                 -2.88872000    0.16440800    4.33362700
 H                 -3.03798600   -0.01348800    5.39531200
 C                 -1.60359500    0.13000200    3.80742300
 H                 -0.75038200   -0.08051600    4.44650300
 C                  2.82178600   -3.64442200   -0.17885500
 H                  1.87065200   -4.18740900   -0.15285400
 H                  3.61359800   -4.40129400   -0.20609600
 H                  2.87734000   -3.06464900   -1.10553600
 C                  2.76904700   -3.54766200    2.34069600
 H                  1.74033600   -3.91033600    2.41185100
 H                  2.96875700   -2.92352000    3.21804700
 H                  3.43955200   -4.41408600    2.37531600
 C                 -1.56770800    2.54343300   -0.42752800
 C                 -1.15671800    2.93555100   -1.70960100
 H                 -1.16931500    2.22237000   -2.53127400
 C                 -0.76293700    4.24950500   -1.95088900
 H                 -0.45744300    4.54660600   -2.95059300
 C                 -0.76886700    5.18244100   -0.91295800
 H                 -0.46107900    6.20735800   -1.10085600
 C                 -1.18128200    4.79935200    0.36167000
 H                 -1.19928600    5.52560800    1.16981000
 C                 -1.58358600    3.48565800    0.60500500
 H                 -1.92524300    3.19812800    1.59463800
 C                 -3.79604200    0.82951800   -1.01521200
 C                 -4.58903900    1.98665800   -1.01679200
 H                 -4.23059300    2.89388800   -0.53865400
 C                 -5.83444500    1.98090500   -1.64089400
 H                 -6.44180000    2.88194100   -1.63683200
 C                 -6.29900000    0.82676300   -2.27303500
 H                 -7.26893700    0.82794200   -2.76265600
 C                 -5.51359200   -0.32436800   -2.28223300
 H                 -5.86772200   -1.22301000   -2.78010300
 C                 -4.26651600   -0.31998600   -1.65905000
 H                 -3.65295300   -1.21494300   -1.67398000
 C                  2.37855200    1.20020800   -1.89625900
 H                  1.61112900    1.89515500   -2.26509800
 H                  2.20472200    1.11727800   -0.81269700
 C                  4.31651800    2.40735700   -4.00898100
 H                  4.35929000    1.48621000   -4.60139900
 H                  5.25769200    2.94470000   -4.17368100
 H                  3.50732300    3.02900300   -4.40941500
 C                  4.05785500    3.68616100   -1.19032300
 H                  3.25721800    4.34829700   -1.53927700
 H                  5.00782600    4.21967400   -1.31039500
 H                  3.90357000    3.51131700   -0.11963900
 C                  5.47250500    0.94051300   -1.53514300
 H                  5.34722300    0.69982900   -0.47300800
 H                  6.44201400    1.43932000   -1.64802200
 H                  5.52303900    0.00150500   -2.09937900
 C                 -1.13317100   -2.14908700   -3.23054100
 H                 -1.70530600   -1.27426500   -2.89907700
 H                 -1.33557500   -2.26821200   -4.30594600
 C                  0.34428100   -1.86628800   -3.05747200
 C                  0.78397700   -0.68477500   -2.55594100
 H                  0.02076000    0.06379100   -2.31452600
 C                  2.20917600   -0.16255500   -2.57727500
 H                  2.90191000   -0.88815600   -2.13047300
 H                  2.51511800   -0.08228600   -3.63130100
 C                  1.27495100   -2.91019600   -3.60912700
 H                  1.08858200   -3.02936700   -4.68521300
 H                  2.32915800   -2.65551600   -3.48217100
 H                  1.09908800   -3.89500400   -3.15900200
 C                 -1.06137000   -3.23362600    1.37244500
 H                 -0.17539900   -3.87365700    1.44725900
 H                 -1.62305800   -3.21201800    2.30496700
 C                 -1.81824300   -3.37766400    0.14798500
 C                 -1.13568400   -3.39292500   -1.05292500
 H                 -0.06420300   -3.63311600   -0.97189900
 C                 -1.63203200   -3.39685400   -2.47145100
 H                 -2.72588900   -3.42287800   -2.51774700
 H                 -1.29375900   -4.30773600   -2.98522900
 C                 -3.31998200   -3.31133200    0.24644200
 H                 -3.82436300   -3.23416100   -0.71876700
 H                 -3.66874200   -4.23130800    0.73158700
 H                 -3.64599900   -2.47979600    0.88133600
 Lu                -0.09429300   -1.34239300    0.28204200
102
Lu-C2cis-si
 P                 -2.32845000    0.58825900   -0.12549900
 Si                 3.61173000    3.68322600   -1.05622100
 O                  3.86548700   -1.34511100    2.15429800
 N                  2.34317800   -1.70813900    0.54088600
 N                 -0.33789300   -0.92131000    1.45745600
 C                  3.49293800   -2.62839600    0.25021200
 C                  4.59413400   -2.01240800    1.11980600
 H                  5.25447700   -2.74527800    1.58723700
 H                  5.19324600   -1.26684200    0.58136800
 C                  2.62040600   -1.12627900    1.68355900
 C                  1.79092000   -0.31614100    2.54703600
 C                  0.36325000   -0.31768500    2.48716100
 C                 -0.31347500    0.36535000    3.53075700
 H                 -1.39705100    0.37980000    3.52206000
 C                  0.36024500    1.04677700    4.52431400
 H                 -0.21102300    1.57535700    5.28331800
 C                  1.76199000    1.07857900    4.55180200
 H                  2.29226700    1.62148400    5.32766900
 C                  2.45480900    0.39489500    3.57728300
 H                  3.53854100    0.37996500    3.59452400
 C                 -1.67109100   -1.29530000    1.77149600
 C                 -2.77116400   -0.69976600    1.11721800
 C                 -4.07532100   -1.10023600    1.44021900
 H                 -4.91955900   -0.63320300    0.94055900
 C                 -4.30119300   -2.08462900    2.39898200
 H                 -5.31677900   -2.38416400    2.64145800
 C                 -3.21537800   -2.67502500    3.04817000
 H                 -3.38125100   -3.44316600    3.79901300
 C                 -1.91630600   -2.28423500    2.73910000
 H                 -1.06870200   -2.73089600    3.25273200
 C                  3.90857600   -2.64607400   -1.21330400
 H                  3.11694600   -3.03636600   -1.85767600
 H                  4.78289700   -3.29413400   -1.34304900
 H                  4.17875600   -1.64364400   -1.55606500
 C                  3.13595200   -4.02912100    0.76220000
 H                  2.22731500   -4.39876900    0.28252200
 H                  2.96344600   -4.01141900    1.84365400
 H                  3.94926800   -4.73400000    0.55479500
 C                 -2.37504800    2.16379200    0.85253600
 C                 -1.62111900    3.25943000    0.41308700
 H                 -1.00161600    3.17299700   -0.47529200
 C                 -1.67163400    4.47488300    1.09621700
 H                 -1.08676200    5.31898400    0.74068500
 C                 -2.47055200    4.60389900    2.23037500
 H                 -2.50863300    5.54881500    2.76545800
 C                 -3.22526200    3.51767300    2.67420600
 H                 -3.85574000    3.61573100    3.55401500
 C                 -3.18106900    2.30525000    1.98963400
 H                 -3.77799000    1.46849100    2.34093500
 C                 -3.82916900    0.75416500   -1.20917700
 C                 -4.22687800    2.02134900   -1.65852600
 H                 -3.72735500    2.91255400   -1.28998000
 C                 -5.27554300    2.15661400   -2.56660800
 H                 -5.57218700    3.14867500   -2.89646100
 C                 -5.94606900    1.03151700   -3.04291100
 H                 -6.76626500    1.13975600   -3.74703600
 C                 -5.56167600   -0.23378700   -2.60254100
 H                 -6.08443700   -1.11827200   -2.95716400
 C                 -4.51047300   -0.37298200   -1.69692300
 H                 -4.24452000   -1.36946700   -1.35408400
 C                  2.49355800    2.48627200   -0.05008700
 H                  1.98270300    3.10767600    0.69782100
 H                  3.13356400    1.80397400    0.52592800
 C                  4.88049100    2.75367900   -2.11892400
 H                  5.47632500    2.05878600   -1.51507000
 H                  5.57529800    3.46494800   -2.58076000
 H                  4.40286500    2.18641200   -2.92497400
 C                  2.52311400    4.77162600   -2.16395400
 H                  2.00402600    4.18528900   -2.93089200
 H                  3.13476000    5.51917300   -2.68211900
 H                  1.76943400    5.31183300   -1.57920700
 C                  4.52746500    4.75094100    0.21411100
 H                  3.82952200    5.31928500    0.83967500
 H                  5.18738400    5.46977800   -0.28501100
 H                  5.14814200    4.13747600    0.87761000
 C                  0.04283100    0.16894400   -3.06698100
 H                 -0.55246300    0.92326300   -2.55103600
 H                 -0.35212700   -0.11536400   -4.03686500
 C                  1.43547600    0.12019500   -2.86859900
 C                  2.03879700    0.58937400   -1.69338200
 H                  3.11063300    0.44666000   -1.58775600
 C                  1.44116000    1.67870000   -0.82240100
 H                  0.70493600    1.30674200   -0.06106600
 H                  0.83185300    2.34589300   -1.44937900
 C                  2.27712300   -0.58638200   -3.90743200
 H                  2.48792600    0.11891800   -4.72108100
 H                  3.23879100   -0.92452800   -3.51422300
 H                  1.75947100   -1.44043700   -4.35861400
 Lu                 0.40254000   -1.01839300   -0.68046200
 C                  0.64254300   -3.80509000   -1.94164700
 H                  0.83412300   -3.15280700   -2.79303500
 H                  1.35846800   -4.60447300   -1.78330900
 C                 -0.50285200   -3.73514900   -1.21997100
 C                 -1.49114300   -2.67873100   -1.47617900
 H                 -2.23785400   -2.50676800   -0.70254100
 C                 -1.55737600   -1.97774800   -2.64604800
 H                 -0.99539200   -2.28832100   -3.51983600
 H                 -2.33061300   -1.23518700   -2.80911900
 C                 -0.82316900   -4.71078400   -0.12187400
 H                 -1.05080300   -4.19380900    0.81753400
 H                 -1.71773900   -5.28592900   -0.39211500
 H                 -0.00612200   -5.41527100    0.05173300
102
Lu-TS2cis-si, 136.97i
 P                 -2.27586200    0.54960900   -0.09108400
 Si                 3.40524500    3.87055300   -0.95761000
 O                  3.86405600   -1.33702500    2.19636300
 N                  2.39743800   -1.67315700    0.52546100
 N                 -0.33705500   -1.07792700    1.42946700
 C                  3.58974400   -2.53354500    0.21946000
 C                  4.64322900   -1.92070600    1.14870700
 H                  5.32140500   -2.65028000    1.59540000
 H                  5.22533200   -1.12602400    0.66413600
 C                  2.62141800   -1.14608300    1.70632300
 C                  1.73419500   -0.43448400    2.59844400
 C                  0.30921200   -0.51436700    2.51333400
 C                 -0.42012200    0.04684000    3.59358800
 H                 -1.50194600   -0.00862800    3.57136000
 C                  0.19912600    0.69622800    4.64232100
 H                 -0.41218200    1.13067700    5.42935000
 C                  1.59561900    0.81574200    4.69209600
 H                  2.08190300    1.33585100    5.51118500
 C                  2.34053400    0.24367800    3.68476000
 H                  3.42293000    0.29238600    3.71845200
 C                 -1.67724200   -1.49162200    1.65681900
 C                 -2.75542800   -0.84821600    1.01175600
 C                 -4.06671200   -1.28843100    1.23596300
 H                 -4.89357100   -0.78593400    0.74160300
 C                 -4.32059200   -2.35797700    2.09150100
 H                 -5.34152800   -2.68890000    2.25927500
 C                 -3.25699500   -2.99337700    2.73470400
 H                 -3.44579100   -3.82730500    3.40565500
 C                 -1.95021300   -2.56459200    2.52062900
 H                 -1.11921200   -3.04953000    3.02644900
 C                  4.05027900   -2.46388300   -1.22975700
 H                  3.29934400   -2.85698300   -1.91837500
 H                  4.95674200   -3.06668700   -1.35739800
 H                  4.28965300   -1.43636500   -1.51822500
 C                  3.27675500   -3.97196600    0.65018500
 H                  2.40489700   -4.35889500    0.11839400
 H                  3.06454500   -4.01479700    1.72384600
 H                  4.12870300   -4.62921300    0.44131400
 C                 -2.36187200    2.02624500    1.02961100
 C                 -1.61176300    3.16604400    0.71301500
 H                 -0.97492800    3.17203800   -0.16706200
 C                 -1.68945200    4.31046100    1.50684000
 H                 -1.10686300    5.18990000    1.24565200
 C                 -2.51294800    4.32398700    2.63064200
 H                 -2.57243000    5.21320400    3.25223900
 C                 -3.26515200    3.19394000    2.95218300
 H                 -3.91548000    3.20229700    3.82293900
 C                 -3.19352200    2.05245500    2.15685300
 H                 -3.78870500    1.18109600    2.41451300
 C                 -3.73634900    0.81881800   -1.20882900
 C                 -4.14333200    2.12280800   -1.52470500
 H                 -3.67912400    2.97329400   -1.03424200
 C                 -5.15681600    2.34557000   -2.45550200
 H                 -5.46176300    3.36429200   -2.67970600
 C                 -5.78227500    1.27297500   -3.08803900
 H                 -6.57526500    1.44891000   -3.80947400
 C                 -5.38843300   -0.02849500   -2.78116600
 H                 -5.87670900   -0.87438300   -3.25803800
 C                 -4.37205900   -0.25461900   -1.85392600
 H                 -4.09871900   -1.27955100   -1.61917800
 C                  2.46269800    2.52847400    0.04616900
 H                  1.96377000    3.05862200    0.86853800
 H                  3.19192900    1.86273800    0.52793000
 C                  4.62628000    3.10966600   -2.19480900
 H                  5.34240000    2.44348100   -1.69918700
 H                  5.20276500    3.90401400   -2.68326400
 H                  4.11504000    2.54194800   -2.97970000
 C                  2.14574800    4.94372600   -1.88608500
 H                  1.60171000    4.37202100   -2.64713600
 H                  2.65413000    5.76830200   -2.39902100
 H                  1.41224400    5.38565600   -1.20157200
 C                  4.35578800    4.91744700    0.30328200
 H                  3.67921200    5.38221100    1.02958800
 H                  4.90949200    5.72015100   -0.19706300
 H                  5.08053100    4.31176000    0.85965700
 C                  0.03756600    0.27493600   -3.06021000
 H                 -0.55413100    0.99997700   -2.50037100
 H                 -0.28205900    0.18272200   -4.09349200
 C                  1.44854400    0.23854300   -2.83387700
 C                  2.03526500    0.68949300   -1.65827900
 H                  3.10658500    0.54435700   -1.54664300
 C                  1.41602500    1.69044600   -0.70315500
 H                  0.75576600    1.23499900    0.07692800
 H                  0.73365100    2.34376300   -1.26414600
 C                  2.30591400   -0.39972100   -3.90277800
 H                  2.47498500    0.33522100   -4.70019300
 H                  3.28535000   -0.70694000   -3.52794800
 H                  1.82181400   -1.26288500   -4.37351800
 Lu                 0.43072700   -1.05815800   -0.69383300
 C                  0.80038800   -3.51492400   -2.05681000
 H                  1.06672000   -2.82909700   -2.86117200
 H                  1.49720000   -4.32496000   -1.87469200
 C                 -0.44773100   -3.52065100   -1.50133800
 C                 -1.38426600   -2.44777400   -1.77839400
 H                 -2.25990500   -2.36715500   -1.13994200
 C                 -1.27539300   -1.63269500   -2.90782700
 H                 -0.71151000   -1.99352900   -3.76258800
 H                 -2.09759300   -0.96423000   -3.13961100
 C                 -0.87184500   -4.58924100   -0.53107100
 H                 -1.28389600   -4.16026700    0.38887300
 H                 -1.66662800   -5.19326100   -0.98627800
 H                 -0.04595900   -5.25590900   -0.27025000
102
Lu-P2cis-si
 P                 -1.88030400    0.74990700    0.01482600
 Si                 3.32597100    3.90050100    1.52583900
 O                  2.83730600   -3.51247800    1.74725500
 N                  2.01475400   -2.30772700    0.03951100
 N                 -0.87339000   -1.95806100    0.32955400
 C                  3.25083800   -2.98562000   -0.47844100
 C                  3.93444600   -3.37493800    0.83486700
 H                  4.46445900   -4.32821800    0.79860100
 H                  4.60416900   -2.59251900    1.21487100
 C                  1.81468700   -2.79241700    1.24724100
 C                  0.64826400   -2.72854300    2.09638000
 C                 -0.66303200   -2.42658700    1.60720700
 C                 -1.73725700   -2.59721200    2.51783400
 H                 -2.74324300   -2.37670700    2.17942800
 C                 -1.53383000   -2.98890800    3.82536800
 H                 -2.39096600   -3.08260800    4.48744800
 C                 -0.24265100   -3.24872900    4.30979900
 H                 -0.08488600   -3.54858800    5.34084300
 C                  0.82240100   -3.12520900    3.44585400
 H                  1.82694700   -3.34530900    3.78919800
 C                 -2.20109700   -1.96901800   -0.17405600
 C                 -2.86364400   -0.74823300   -0.43815600
 C                 -4.16390600   -0.76252200   -0.95989800
 H                 -4.68728500    0.17178300   -1.14031200
 C                 -4.80481400   -1.96974700   -1.22722200
 H                 -5.81538100   -1.96903300   -1.62582500
 C                 -4.14930100   -3.17644100   -0.97162100
 H                 -4.64602300   -4.12019300   -1.18004500
 C                 -2.86061000   -3.17672300   -0.45000900
 H                 -2.34575900   -4.11112700   -0.24289700
 C                  4.13167000   -2.08284500   -1.32741800
 H                  3.60695000   -1.75696600   -2.22908700
 H                  5.02692800   -2.62831800   -1.64612300
 H                  4.45922200   -1.20257800   -0.76551000
 C                  2.82786000   -4.23876100   -1.25511400
 H                  2.19308900   -3.96951500   -2.10208200
 H                  2.26720400   -4.92476700   -0.61101000
 H                  3.70921700   -4.76752700   -1.63586100
 C                 -2.30609700    0.94652500    1.81316500
 C                 -1.31388600    1.18575700    2.76864800
 H                 -0.27159400    1.24488300    2.47322200
 C                 -1.64983600    1.34924400    4.11367300
 H                 -0.86856900    1.53095400    4.84673600
 C                 -2.98146700    1.27644200    4.51311700
 H                 -3.24426800    1.40383600    5.55973100
 C                 -3.97917100    1.04023500    3.56542700
 H                 -5.02033800    0.98481000    3.87185000
 C                 -3.64495900    0.87571500    2.22461200
 H                 -4.42902600    0.69040200    1.49577500
 C                 -2.71040500    2.23558500   -0.72105600
 C                 -2.62136300    3.44246200   -0.00890400
 H                 -2.17361800    3.45929200    0.98113600
 C                 -3.12046800    4.62596300   -0.54780300
 H                 -3.04636600    5.54761800    0.02312900
 C                 -3.72153200    4.62718500   -1.80561000
 H                 -4.11778900    5.54895300   -2.22227300
 C                 -3.81703700    3.43570200   -2.52160700
 H                 -4.29190400    3.42212200   -3.49908600
 C                 -3.31032600    2.25051800   -1.98885200
 H                 -3.40511300    1.33660800   -2.56525100
 C                  2.63048300    2.12559100    1.79332300
 H                  2.03904700    2.16754300    2.71854800
 H                  3.46933700    1.44955700    2.01106400
 C                  4.73793000    3.91138000    0.26067000
 H                  5.53474500    3.21477400    0.54614200
 H                  5.18197600    4.91224900    0.20535500
 H                  4.39664000    3.64487800   -0.74505200
 C                  1.92317200    5.04170200    0.95518500
 H                  1.52276700    4.74948600   -0.02249200
 H                  2.28729900    6.07159900    0.86485500
 H                  1.09513200    5.04756300    1.67358000
 C                  3.98422800    4.46669600    3.20863400
 H                  3.18735900    4.50302300    3.96028400
 H                  4.41814300    5.47048600    3.13562300
 H                  4.76667200    3.79471300    3.57978000
 C                  1.06081200    2.21680600   -2.36855800
 H                  0.35351700    2.44734900   -1.56409500
 H                  1.37357100    3.18312200   -2.79096300
 C                  2.31038400    1.54430100   -1.85131600
 C                  2.54437700    1.20167100   -0.55850000
 H                  3.51236800    0.74561000   -0.34873600
 C                  1.75162100    1.51209200    0.68474700
 H                  1.31676900    0.58167000    1.11525100
 H                  0.90338100    2.16865500    0.46607700
 C                  3.41599400    1.37387100   -2.86259300
 H                  3.76282000    2.36853300   -3.17475200
 H                  4.27423800    0.83789100   -2.44987600
 H                  3.09372500    0.86433300   -3.77617900
 Lu                 0.50814600   -0.78608300   -0.95412300
 C                  1.02450800   -1.59898700   -3.24391700
 H                  1.86898200   -0.92874700   -3.43206900
 H                  1.20489000   -2.62639900   -3.54891500
 C                 -0.28085900   -1.07126600   -3.39851900
 C                 -0.58712000    0.26968200   -3.14606100
 H                 -1.64514900    0.50990900   -3.16957100
 C                  0.31870200    1.44479500   -3.49522700
 H                  1.04855300    1.12950300   -4.25153700
 H                 -0.31846700    2.18569600   -3.99193500
 C                 -1.41053300   -2.05031600   -3.62842800
 H                 -2.37159900   -1.68168800   -3.26000600
 H                 -1.50718800   -2.20404900   -4.71129300
 H                 -1.21402700   -3.02933400   -3.17982200
102
Lu-C2cis-re, 174.81i
 P                 -2.08434200    1.12389200   -0.05565200
 Si                 4.72804600    2.66831000   -0.61041700
 O                  3.40824000   -2.94571700    0.91663100
 N                  1.37965000   -2.64272200    0.01520900
 N                 -0.13730800   -0.52784900    1.48287800
 C                  1.81618500   -4.01819800   -0.39059300
 C                  3.32256100   -3.91568400   -0.13845600
 H                  3.78223100   -4.83962700    0.21585600
 H                  3.87624400   -3.53218900   -1.00496900
 C                  2.29368100   -2.19470500    0.85360200
 C                  2.27167500   -1.04748600    1.73263900
 C                  1.08528700   -0.32361800    2.09463900
 C                  1.23558500    0.66712500    3.10109600
 H                  0.35840500    1.23137700    3.39556800
 C                  2.45058300    0.95416800    3.68574100
 H                  2.50580700    1.73878900    4.43615400
 C                  3.61157500    0.26015800    3.30804100
 H                  4.56973700    0.48722400    3.76420000
 C                  3.50920600   -0.72021200    2.34826900
 H                  4.39018000   -1.27793800    2.05307100
 C                 -1.30296400   -0.23281500    2.22897500
 C                 -2.36053200    0.51474600    1.65887700
 C                 -3.54109500    0.72699600    2.37996000
 H                 -4.35250600    1.28610400    1.92358000
 C                 -3.68810700    0.22862400    3.67063200
 H                 -4.60728500    0.40373000    4.22206600
 C                 -2.64242500   -0.49640300    4.24569300
 H                 -2.74427300   -0.89494100    5.25182800
 C                 -1.47130800   -0.72899000    3.53461400
 H                 -0.66776700   -1.30765700    3.98225200
 C                  1.49326300   -4.34084300   -1.84282600
 H                  0.41528100   -4.45137600   -2.00058100
 H                  1.95280900   -5.29386700   -2.12729600
 H                  1.87170700   -3.56848300   -2.51898700
 C                  1.19855000   -5.04826800    0.56484500
 H                  0.10606400   -5.03259900    0.52534100
 H                  1.50015300   -4.85098800    1.59892400
 H                  1.52945500   -6.05811400    0.29711600
 C                 -1.30373500    2.78982000    0.14122000
 C                 -0.99160900    3.50777000   -1.02315300
 H                 -1.22036500    3.09192600   -2.00255400
 C                 -0.41333100    4.77158400   -0.93577800
 H                 -0.18459800    5.32360400   -1.84338900
 C                 -0.13373200    5.32754600    0.31371200
 H                  0.31713800    6.31378900    0.38168700
 C                 -0.44276000    4.61907700    1.47306800
 H                 -0.23662900    5.05289700    2.44792800
 C                 -1.02848900    3.35513400    1.39013600
 H                 -1.28519000    2.81677300    2.29774200
 C                 -3.73382400    1.55663900   -0.76065100
 C                 -4.46088300    2.67089100   -0.31462600
 H                 -4.05757400    3.30801900    0.46810100
 C                 -5.69199900    2.98038600   -0.88817700
 H                 -6.24861300    3.84379200   -0.53404500
 C                 -6.20376000    2.19401900   -1.92136400
 H                 -7.16111800    2.44290700   -2.37076900
 C                 -5.47698900    1.10066400   -2.38831600
 H                 -5.86121000    0.49923200   -3.20776600
 C                 -4.24663100    0.78757600   -1.81188400
 H                 -3.67106500   -0.05051800   -2.19485800
 C                  2.96615400    1.92565800   -0.67942500
 H                  2.26800200    2.76357400   -0.82036400
 H                  2.72757600    1.49819000    0.30408500
 C                  5.03058100    3.72163400   -2.16069700
 H                  4.97806800    3.12598200   -3.07939000
 H                  6.02397000    4.18391000   -2.12592600
 H                  4.29237700    4.52812800   -2.24078300
 C                  4.85593700    3.76137500    0.93352800
 H                  4.12137700    4.57445300    0.90467000
 H                  5.85112600    4.21383200    1.01250200
 H                  4.67748900    3.17994000    1.84508400
 C                  6.02221500    1.28069000   -0.52848100
 H                  5.85734900    0.63298000    0.34023300
 H                  7.03210000    1.69866200   -0.44501800
 H                  5.99962000    0.65501700   -1.42836400
 C                 -0.55369200   -0.51808100   -3.24645900
 H                 -1.26041100    0.26383000   -2.96186900
 H                 -0.87336800   -1.13517300   -4.08092900
 C                  0.81614700   -0.30291700   -3.03385600
 C                  1.27847900    0.49040400   -1.95575400
 H                  0.57807800    1.27626700   -1.63508300
 C                  2.73802600    0.88112000   -1.77856700
 H                  3.35937900   -0.00253200   -1.57288400
 H                  3.11202000    1.27924600   -2.73600400
 C                  1.81615200   -1.07452300   -3.86054100
 H                  2.26257500   -0.38933900   -4.59322500
 H                  2.64527900   -1.47053100   -3.26481400
 H                  1.34921200   -1.89143300   -4.41871000
 C                 -4.23117600   -2.33301400    0.08005100
 H                 -4.51813800   -1.94822800   -0.89335100
 H                 -4.94783600   -2.18867000    0.88265300
 C                 -3.06945600   -2.97091600    0.29940400
 C                 -2.08052400   -3.22304600   -0.76894200
 H                 -1.29963400   -3.93239600   -0.49036600
 C                 -2.09038400   -2.80600400   -2.06200000
 H                 -2.87566600   -2.17539100   -2.46813500
 H                 -1.39777000   -3.22067700   -2.78656500
 C                 -2.73521700   -3.57117400    1.64093900
 H                 -2.68560200   -4.66625300    1.56974200
 H                 -1.76430600   -3.22280100    2.01174900
 H                 -3.48914100   -3.31587900    2.38896400
 Lu                -0.18723800   -1.08018300   -0.70771800
102
Lu-TS2cis-re
 P                 -2.21935200    0.80627900   -0.12530400
 Si                 4.08161300    3.15175900   -0.91544300
 O                  3.94715600   -1.72430400    1.29337700
 N                  1.98487000   -2.07157100    0.25991900
 N                 -0.19491500   -0.55761600    1.60046600
 C                  2.87057300   -3.23136600   -0.10467600
 C                  4.24460500   -2.66221000    0.25416900
 H                  4.94346100   -3.39947500    0.65294900
 H                  4.71085000   -2.12018700   -0.57847700
 C                  2.65677900   -1.36523800    1.15075300
 C                  2.22512800   -0.30860100    2.02997700
 C                  0.85018000   -0.00292500    2.30463700
 C                  0.61826200    0.94045300    3.34439200
 H                 -0.40594700    1.18514900    3.59681500
 C                  1.64022100    1.56862200    4.02205600
 H                  1.39498900    2.29535000    4.79263400
 C                  2.98331100    1.29176500    3.71993500
 H                  3.78935700    1.78846200    4.25025400
 C                  3.25475100    0.36221400    2.74384400
 H                  4.28318500    0.11214000    2.51204900
 C                 -1.47519500   -0.49326900    2.21160800
 C                 -2.55705700    0.14306400    1.56354500
 C                 -3.82370600    0.14897500    2.16135200
 H                 -4.65648500    0.62285000    1.65040400
 C                 -4.03075000   -0.45538400    3.39776400
 H                 -5.01740500   -0.44042000    3.85176800
 C                 -2.96369200   -1.08280900    4.04386200
 H                 -3.11536300   -1.56446800    5.00632900
 C                 -1.70374900   -1.10379700    3.45625700
 H                 -0.87259500   -1.59465200    3.95570600
 C                  2.80623400   -3.61657300   -1.57512100
 H                  1.83051700   -4.02455800   -1.85247100
 H                  3.54884800   -4.39412200   -1.78685700
 H                  3.02506100   -2.76005800   -2.21746000
 C                  2.54211400   -4.42082200    0.80711300
 H                  1.50922400   -4.75473700    0.67828500
 H                  2.68119300   -4.15370700    1.86009600
 H                  3.19999700   -5.26700600    0.57835800
 C                 -1.65961200    2.55402400    0.12780600
 C                 -1.36671400    3.31845400   -1.01178100
 H                 -1.47109700    2.88504800   -2.00468900
 C                 -0.97581800    4.64947900   -0.88635700
 H                 -0.76382800    5.23556200   -1.77667000
 C                 -0.86588800    5.22968000    0.37832800
 H                 -0.56269700    6.26847900    0.47624300
 C                 -1.15929400    4.47696100    1.51340600
 H                 -1.08841600    4.92781400    2.49967000
 C                 -1.55878800    3.14553700    1.39044800
 H                 -1.81148300    2.57409200    2.27803300
 C                 -3.88087600    1.09473400   -0.89563600
 C                 -4.70429100    2.14466100   -0.45921100
 H                 -4.37066100    2.79938500    0.34134400
 C                 -5.94159000    2.36767300   -1.05823000
 H                 -6.56956000    3.18235400   -0.70785200
 C                 -6.36912700    1.55635500   -2.10999000
 H                 -7.33232300    1.73574500   -2.57958400
 C                 -5.55156200    0.52444600   -2.56475300
 H                 -5.87117900   -0.10155900   -3.39339500
 C                 -4.31447100    0.29814400   -1.96202700
 H                 -3.68320400   -0.49970700   -2.34143400
 C                  2.42111200    2.20195500   -0.98273700
 H                  1.61793100    2.94097000   -1.10852400
 H                  2.25490300    1.74427000    0.00248500
 C                  4.30221900    4.17126400   -2.50073000
 H                  4.33698000    3.53968400   -3.39607700
 H                  5.23884400    4.73969000   -2.46458700
 H                  3.48407200    4.88975900   -2.62732900
 C                  4.04091500    4.30006500    0.59064900
 H                  3.21372800    5.01550900    0.51876200
 H                  4.97168700    4.87281500    0.67382500
 H                  3.91090100    3.73022700    1.51762600
 C                  5.51641000    1.91681200   -0.75216400
 H                  5.38422200    1.26411200    0.11867500
 H                  6.46778800    2.44665700   -0.62741800
 H                  5.61060600    1.28355600   -1.64233000
 C                 -0.63694200   -1.18599500   -3.10240900
 H                 -1.46893900   -0.56017900   -2.76423400
 H                 -0.87146300   -1.68070800   -4.04033100
 C                  0.66986400   -0.57250100   -3.04780800
 C                  0.97251100    0.46481100   -2.18249000
 H                  0.13656100    1.03690100   -1.76929300
 C                  2.32478400    1.13852400   -2.08154800
 H                  3.11185800    0.38559900   -1.93374900
 H                  2.54854400    1.60252500   -3.05563400
 C                  1.71953700   -1.14443200   -3.96911900
 H                  1.63565700   -0.63412100   -4.93818000
 H                  2.74038200   -0.98458000   -3.61472300
 H                  1.57046500   -2.21220600   -4.15609200
 C                 -2.88830500   -2.58991700   -0.20673400
 H                 -3.08979100   -2.16750100   -1.18633600
 H                 -3.63060000   -2.39693900    0.55954400
 C                 -1.85110100   -3.43955600    0.01320800
 C                 -0.82347100   -3.67620500   -0.99695200
 H                  0.02118900   -4.29908200   -0.71454100
 C                 -0.96856400   -3.31833400   -2.34268000
 H                 -1.96499500   -3.16651700   -2.74754300
 H                 -0.24879000   -3.70445000   -3.05756500
 C                 -1.68529700   -4.14722800    1.33338100
 H                 -1.82975800   -5.22605800    1.19264800
 H                 -0.68015500   -4.00875900    1.74989200
 H                 -2.41003200   -3.79578400    2.07080000
 Lu                -0.09531500   -1.35721500   -0.52912400
102
Lu-P2cis-re
 P                 -2.24824400    0.78180000   -0.17583200
 Si                 4.12385200    2.63854400   -1.69582800
 O                  3.95777200   -0.86784300    1.76337900
 N                  2.05004800   -1.61895300    0.84640800
 N                 -0.27557900   -0.13009600    1.85235300
 C                  3.07099400   -2.70820100    0.66048700
 C                  4.36787000   -1.93462500    0.89983900
 H                  5.14037100   -2.50815100    1.41513900
 H                  4.78062000   -1.49677300   -0.01736400
 C                  2.63260800   -0.69783800    1.58986500
 C                  2.07723200    0.43457100    2.29024600
 C                  0.67339000    0.63155600    2.49415000
 C                  0.30517200    1.68192600    3.37685300
 H                 -0.74731200    1.84241900    3.57728500
 C                  1.23584100    2.51147800    3.96624100
 H                  0.89354300    3.31042200    4.61941100
 C                  2.60789700    2.34394500    3.72315600
 H                  3.33981200    3.00143900    4.18107100
 C                  3.00806000    1.31352500    2.90351600
 H                  4.06394300    1.14524500    2.72780100
 C                 -1.59873000   -0.10171200    2.37074700
 C                 -2.66806300    0.34270300    1.56305000
 C                 -3.97891500    0.31392000    2.05553200
 H                 -4.79888400    0.64158600    1.42307200
 C                 -4.23759500   -0.13408200    3.34729400
 H                 -5.25642500   -0.14774400    3.72342100
 C                 -3.18233200   -0.57161600    4.15055500
 H                 -3.37794300   -0.93309500    5.15664500
 C                 -1.87815500   -0.55865200    3.66773900
 H                 -1.05620400   -0.90509700    4.28870400
 C                  3.03847900   -3.33086800   -0.72550000
 H                  2.09092500   -3.84385000   -0.90796300
 H                  3.84327300   -4.06818400   -0.82371800
 H                  3.17698900   -2.57282300   -1.50242200
 C                  2.87391000   -3.76008100    1.75834100
 H                  1.88391000   -4.21561300    1.69409300
 H                  2.98001600   -3.31059000    2.75155000
 H                  3.62146800   -4.55568000    1.66036300
 C                 -1.74482500    2.55789100   -0.17799900
 C                 -1.30193300    3.11299800   -1.38808400
 H                 -1.26951100    2.50542600   -2.29060900
 C                 -0.93515600    4.45496300   -1.45449200
 H                 -0.60608300    4.87882700   -2.39953800
 C                 -0.99788700    5.25335200   -0.31142600
 H                 -0.71080300    6.30000700   -0.36260800
 C                 -1.43987300    4.70823400    0.89233500
 H                 -1.50117100    5.32935300    1.78184700
 C                 -1.81635600    3.36643400    0.96062200
 H                 -2.17900300    2.95376400    1.89702700
 C                 -3.87458000    0.82428000   -1.05924200
 C                 -4.64975600    1.99235800   -1.09633500
 H                 -4.29466700    2.89748900   -0.61268800
 C                 -5.87696100    2.00157300   -1.75686000
 H                 -6.46785300    2.91326200   -1.77803200
 C                 -6.34496000    0.84927200   -2.38748900
 H                 -7.30118400    0.86030200   -2.90320100
 C                 -5.58104600   -0.31628300   -2.35630200
 H                 -5.93879300   -1.21786100   -2.84604300
 C                 -4.35191800   -0.32681400   -1.69997700
 H                 -3.76997000   -1.24365600   -1.68714300
 C                  2.45660700    1.70284500   -1.54851700
 H                  1.65665700    2.42627800   -1.76034400
 H                  2.32795100    1.41883300   -0.49363900
 C                  4.33344800    3.28827900   -3.46503500
 H                  4.37520400    2.47606300   -4.20008100
 H                  5.26574300    3.85786700   -3.55436500
 H                  3.51087400    3.95607100   -3.74620300
 C                  4.08965300    4.07690700   -0.46605200
 H                  3.27745800    4.77576600   -0.69636200
 H                  5.03073700    4.63782800   -0.49539900
 H                  3.94190000    3.71950600    0.55929600
 C                  5.54969500    1.45562600   -1.27758800
 H                  5.44429500    1.04920800   -0.26471000
 H                  6.51179200    1.97860700   -1.32453500
 H                  5.60106900    0.61746600   -1.98292100
 C                 -0.94336900   -1.68929300   -3.00971800
 H                 -1.50361200   -1.02861100   -2.32655500
 H                 -1.35699400   -1.44783000   -4.00127000
 C                  0.52090100   -1.30292100   -3.00049200
 C                  0.92492700   -0.15625600   -2.39650100
 H                  0.13996200    0.49166000   -1.97997400
 C                  2.29902900    0.47688400   -2.45489300
 H                  3.06906100   -0.26765100   -2.21413900
 H                  2.48930200    0.76706800   -3.49923700
 C                  1.44046100   -2.15603000   -3.82699700
 H                  1.10231800   -2.13401900   -4.87244800
 H                  2.47416100   -1.80556000   -3.80692000
 H                  1.42253600   -3.20431000   -3.51323700
 C                 -1.94703300   -2.86416800    0.30297500
 H                 -2.66824700   -2.43796700   -0.40355200
 H                 -2.38994500   -3.05226700    1.27941500
 C                 -1.04660800   -3.84902200   -0.22246200
 C                 -0.53977700   -3.80388000   -1.50890900
 H                  0.19835500   -4.56359700   -1.76059500
 C                 -1.23719000   -3.17088600   -2.70271300
 H                 -2.32660000   -3.27628900   -2.59406100
 H                 -0.97392800   -3.76123900   -3.58770500
 C                 -0.53923900   -4.89938400    0.73659700
 H                 -1.31085000   -5.67466900    0.82937900
 H                  0.37461100   -5.38830100    0.38598700
 H                 -0.37653800   -4.50222800    1.74489600
 Lu                -0.12258500   -1.33586000   -0.02261200
102
Lu-TS2anti-syn, 30.88i
 P                 -2.12738400    1.00256600   -0.14686300
 Si                 4.39000100    2.03268700   -1.88011000
 O                  3.81497400   -1.52468200    2.19615700
 N                  2.01765000   -1.73738500    0.87430100
 N                 -0.13178100    0.06964100    1.85660000
 C                  2.74476100   -3.04243200    0.76595400
 C                  4.10150200   -2.67753900    1.39016900
 H                  4.51008000   -3.45086600    2.04307200
 H                  4.85176400   -2.39160300    0.64315700
 C                  2.65212500   -1.01043400    1.76731300
 C                  2.27889600    0.25465500    2.36085600
 C                  0.92749100    0.72284100    2.45456500
 C                  0.72451100    1.92388000    3.18370400
 H                 -0.28678600    2.30617300    3.26744400
 C                  1.76525700    2.62496000    3.75677100
 H                  1.55277400    3.55068500    4.28564900
 C                  3.08742500    2.16481500    3.65260600
 H                  3.90603400    2.71669700    4.10320300
 C                  3.32529500    0.99262900    2.97008000
 H                  4.33586000    0.60690600    2.89297700
 C                 -1.41579400    0.24591700    2.42280000
 C                 -2.50223800    0.65546100    1.61860100
 C                 -3.78771900    0.76108400    2.16767400
 H                 -4.61750600    1.06590900    1.53609400
 C                 -4.00601300    0.48089500    3.51187100
 H                 -5.00373900    0.56927400    3.93165400
 C                 -2.93328400    0.08170900    4.31358300
 H                 -3.09619600   -0.14966200    5.36293900
 C                 -1.65719000   -0.03843500    3.77768100
 H                 -0.82815500   -0.36379300    4.40016200
 C                  2.90938900   -3.49314200   -0.68007800
 H                  1.94797100   -3.76534900   -1.12571700
 H                  3.54904400   -4.38174800   -0.72632200
 H                  3.37370600   -2.70890400   -1.28721500
 C                  2.01553200   -4.09903400    1.60230700
 H                  0.99227400   -4.25376500    1.24602000
 H                  1.96463700   -3.79541300    2.65354700
 H                  2.54502700   -5.05724600    1.54725900
 C                 -1.76544700    2.80911500   -0.24768000
 C                 -1.15462900    3.30928000   -1.40697800
 H                 -0.91398100    2.64094900   -2.23146800
 C                 -0.87619500    4.66961000   -1.52688500
 H                 -0.41198700    5.04889900   -2.43327700
 C                 -1.19356800    5.53987800   -0.48413200
 H                 -0.97280500    6.59986000   -0.57449500
 C                 -1.79745100    5.04818300    0.67246100
 H                 -2.05118900    5.72484000    1.48398700
 C                 -2.08589100    3.68941900    0.79232100
 H                 -2.56406600    3.31465100    1.69276200
 C                 -3.73606500    0.77498900   -1.02166600
 C                 -4.31386900    1.78164100   -1.80277000
 H                 -3.84643400    2.75942300   -1.87138100
 C                 -5.50349700    1.53742700   -2.48978600
 H                 -5.94709600    2.32731800   -3.08987100
 C                 -6.12528000    0.29400000   -2.40011700
 H                 -7.05419300    0.10920400   -2.93247600
 C                 -5.55523900   -0.71195500   -1.61821000
 H                 -6.04231600   -1.67992200   -1.53508600
 C                 -4.36358300   -0.47804300   -0.93672000
 H                 -3.93374400   -1.26231100   -0.31712600
 C                  2.65612400    1.21693100   -1.71558300
 H                  1.91689700    2.03085200   -1.67719500
 H                  2.62964400    0.72907400   -0.72679900
 C                  5.72602800    0.70456600   -1.65409000
 H                  5.66055000    0.23839600   -0.66375100
 H                  6.72445600    1.14814600   -1.74211100
 H                  5.65291700   -0.08524000   -2.41086700
 C                  4.54814300    2.82807100   -3.59298400
 H                  4.50477100    2.08712000   -4.39932800
 H                  5.50892900    3.34867300   -3.67973300
 H                  3.75707400    3.56659100   -3.76750900
 C                  4.53630700    3.34831800   -0.52803200
 H                  4.38477500    2.92067700    0.46948300
 H                  3.79394500    4.14253900   -0.66749200
 H                  5.52827300    3.81420200   -0.54655600
 C                 -1.15993800   -1.70116400   -3.05067400
 H                 -1.65633000   -0.78890200   -2.68986000
 H                 -1.52263300   -1.85016200   -4.07904400
 C                  0.33145900   -1.46630000   -3.12238600
 C                  0.86032300   -0.28235000   -2.71299800
 H                  0.13572400    0.49682400   -2.43354200
 C                  2.27916200    0.22088900   -2.82259700
 H                  2.98776200   -0.61558400   -2.83959900
 H                  2.38196500    0.71563900   -3.80010400
 C                  1.13936000   -2.56071200   -3.75727900
 H                  0.91933800   -2.57657200   -4.83372700
 H                  2.21715300   -2.42900200   -3.64506600
 H                  0.85938300   -3.54672700   -3.37173100
 C                 -1.75033300   -3.33660400    1.61739600
 H                 -0.92656100   -2.72280900    1.98682400
 H                 -2.35306800   -3.81271600    2.38657000
 C                 -1.99080000   -3.51706400    0.30517400
 C                 -1.08660400   -2.91835600   -0.74481700
 H                 -0.16642000   -3.54257300   -0.75288500
 C                 -1.62472000   -2.90098600   -2.18979000
 H                 -2.71763400   -2.83526400   -2.18064900
 H                 -1.39503900   -3.83336600   -2.72677600
 C                 -3.15594700   -4.38281100   -0.11365400
 H                 -3.65976300   -4.81852000    0.75432200
 H                 -3.90869800   -3.82052200   -0.68066200
 H                 -2.82474300   -5.20145300   -0.76585400
 Lu                 0.05537200   -0.96967300   -0.12037800
115
Lu-C3trans-si
 P                 -1.42522200    2.13478100    0.07934800
 Si                 9.28131600    0.73026300   -0.33477900
 O                 -1.16397100   -4.58927000    1.34103400
 N                 -1.79927500   -2.93956200   -0.03327100
 N                 -2.12075600   -0.39193200    1.43345200
 C                 -2.19084900   -4.21112100   -0.71676800
 C                 -1.34919900   -5.22567700    0.06602400
 H                 -1.84671400   -6.18177700    0.23660300
 H                 -0.36054200   -5.39482600   -0.37879700
 C                 -1.33883600   -3.26893700    1.15393000
 C                 -1.01317500   -2.42982000    2.28599300
 C                 -1.47985300   -1.08206900    2.44397900
 C                 -1.20472400   -0.45705700    3.68827900
 H                 -1.54037200    0.56402700    3.83484800
 C                 -0.49386900   -1.08825100    4.68829500
 H                 -0.29123800   -0.55254600    5.61234900
 C                 -0.01347300   -2.39595300    4.51581900
 H                  0.55425600   -2.88783700    5.29908900
 C                 -0.27932500   -3.04631200    3.33204000
 H                  0.06690100   -4.06299400    3.18434900
 C                 -2.99500900    0.65442100    1.80027600
 C                 -2.86599300    1.93688000    1.21722200
 C                 -3.76507600    2.95662600    1.55600400
 H                 -3.65186100    3.94259100    1.11365900
 C                 -4.79941400    2.72237600    2.45645500
 H                 -5.49049200    3.52007700    2.71250600
 C                 -4.93673300    1.45521000    3.02847300
 H                 -5.74338100    1.26030200    3.73046600
 C                 -4.04962200    0.43480700    2.70515100
 H                 -4.15684600   -0.54962200    3.15284200
 C                 -1.85344500   -4.20168000   -2.20230800
 H                 -2.44617700   -3.45168900   -2.73937900
 H                 -2.09015400   -5.17294600   -2.65031700
 H                 -0.79072700   -4.00197700   -2.37677200
 C                 -3.68586400   -4.45322300   -0.48501200
 H                 -4.27900500   -3.61944000   -0.86968300
 H                 -3.90078900   -4.55224600    0.58445700
 H                 -4.00710700   -5.37260600   -0.98791300
 C                 -0.08167400    2.74027300    1.19136300
 C                  1.00899800    1.90570700    1.45636100
 H                  1.06973600    0.92705100    0.98859200
 C                  2.01863700    2.32037600    2.32563500
 H                  2.86291500    1.66577300    2.52329500
 C                  1.94202100    3.57124000    2.93332200
 H                  2.72897900    3.89759200    3.60777900
 C                  0.85251000    4.40675700    2.67742300
 H                  0.78976400    5.38149900    3.15358500
 C                 -0.15774500    3.99469000    1.81328700
 H                 -1.00117600    4.65161900    1.61952800
 C                 -1.81178600    3.57124600   -1.01323900
 C                 -0.77115000    4.40765100   -1.44438500
 H                  0.23257400    4.27705600   -1.04986300
 C                 -1.01663700    5.42127700   -2.36850100
 H                 -0.20144000    6.06619600   -2.68524900
 C                 -2.29961200    5.61199100   -2.88013400
 H                 -2.48921600    6.40579300   -3.59717200
 C                 -3.33872600    4.78173700   -2.46348100
 H                 -4.34329600    4.92663900   -2.85178200
 C                 -3.09844100    3.76545500   -1.53933300
 H                 -3.92483400    3.13762700   -1.21709500
 C                  7.45346400    0.39620800   -0.78253800
 H                  7.25883100    0.86116400   -1.76073300
 H                  6.81267200    0.93057700   -0.06653800
 C                 10.41356200   -0.06515100   -1.63397100
 H                 10.29796000   -1.15482700   -1.66112500
 H                 11.46596000    0.14897900   -1.41403100
 H                 10.19901800    0.32063200   -2.63752800
 C                  9.55437600    2.60853300   -0.31469500
 H                  9.34186200    3.05116500   -1.29486200
 H                 10.59230800    2.85127400   -0.05889500
 H                  8.90702400    3.09828100    0.42224300
 C                  9.67298300    0.01100400    1.37848200
 H                  9.03344700    0.45166400    2.15240200
 H                 10.71460300    0.21315200    1.65405600
 H                  9.53144900   -1.07582400    1.40276200
 C                  3.24536800   -1.95313100   -1.29676100
 H                  3.32123300   -1.60487800   -2.33437200
 H                  2.90744400   -3.00095800   -1.34552700
 C                  4.60517700   -1.88802200   -0.63825700
 C                  5.62109200   -1.27804400   -1.27083700
 H                  5.40543300   -0.84733100   -2.25246900
 C                  7.04333300   -1.08873300   -0.82835300
 H                  7.21919200   -1.55297500    0.14838400
 H                  7.69784400   -1.61876000   -1.53699700
 C                  4.71127500   -2.55818700    0.70629800
 H                  4.43133000   -3.61861100    0.63278800
 H                  5.71864300   -2.51262300    1.12599900
 H                  4.03003400   -2.10634900    1.44027200
 C                 -0.66949300   -0.52565500   -3.15082400
 H                 -0.96191200   -1.56297700   -3.34097300
 H                 -0.95384900    0.17198200   -3.93251100
 C                  0.47639000   -0.27977800   -2.38108800
 C                  0.83227700   -1.16381600   -1.32990100
 H                  0.47978400   -2.19605700   -1.49290100
 C                  2.14871300   -1.12717200   -0.58425400
 H                  2.01458300   -1.51028700    0.43614300
 H                  2.50773100   -0.09640900   -0.48254500
 C                  1.18031300    1.04552000   -2.54232200
 H                  1.47723600    1.49209400   -1.58859400
 H                  2.09869000    0.89095900   -3.12312300
 H                  0.56121000    1.76444400   -3.08603300
 C                 -6.11328300   -1.38925500   -0.48320200
 H                 -5.96983500   -0.82935100    0.43772900
 H                 -6.90757800   -2.13077400   -0.48842100
 C                 -5.35318700   -1.16218900   -1.57058700
 C                 -4.35064100   -0.09377300   -1.51342500
 H                 -4.35738600    0.50004900   -0.59659400
 C                 -3.53236600    0.28268400   -2.52899300
 H                 -3.54414800   -0.21466600   -3.49432500
 H                 -2.94867000    1.19851400   -2.47588600
 C                 -5.56077500   -1.89898100   -2.86593600
 H                 -5.85724300   -1.20768600   -3.66468600
 H                 -4.64705600   -2.40336500   -3.20567500
 H                 -6.34311400   -2.65600100   -2.76786700
 Lu                -1.53315900   -0.73150700   -0.71744200
115
Lu-TS3trans-si, 262.57i
 P                 -1.44792600    2.14439500    0.10964500
 Si                 9.04774400    0.56210300   -0.27217200
 O                 -0.84851200   -4.46647600    1.50667900
 N                 -1.65376300   -2.91804800    0.10136300
 N                 -2.07309900   -0.36027200    1.49391400
 C                 -2.03410000   -4.24210700   -0.48754000
 C                 -1.09245100   -5.17538200    0.28226100
 H                 -1.53089100   -6.14221900    0.53459900
 H                 -0.13065600   -5.32487800   -0.22500700
 C                 -1.10401800   -3.16645100    1.27019700
 C                 -0.76801900   -2.26465800    2.34919700
 C                 -1.33224900   -0.95405000    2.49181000
 C                 -1.05700000   -0.26927200    3.70325100
 H                 -1.47069200    0.72466400    3.83643700
 C                 -0.24804900   -0.80805300    4.68250000
 H                 -0.04834900   -0.22989000    5.58124200
 C                  0.33236700   -2.07657600    4.52181100
 H                  0.97592700   -2.49430800    5.28937800
 C                  0.06262400   -2.78645300    3.37338900
 H                  0.47960800   -3.77833000    3.23953500
 C                 -2.98808800    0.65967000    1.84349500
 C                 -2.90074000    1.92873000    1.22654100
 C                 -3.85668700    2.91360800    1.50461400
 H                 -3.78718800    3.88410600    1.02075800
 C                 -4.89092400    2.65982900    2.40102100
 H                 -5.62681800    3.42961100    2.61447800
 C                 -4.97274600    1.41225600    3.02401000
 H                 -5.77911800    1.20619200    3.72290000
 C                 -4.03657300    0.42165100    2.74736100
 H                 -4.10798500   -0.55371300    3.22114600
 C                 -1.79966900   -4.30556500   -1.99128000
 H                 -2.46229600   -3.61585500   -2.52577000
 H                 -2.02544700   -5.31038200   -2.36496600
 H                 -0.76007500   -4.08016800   -2.25354400
 C                 -3.49798500   -4.53441500   -0.14107900
 H                 -4.15471700   -3.75338700   -0.53552400
 H                 -3.63673500   -4.57615200    0.94469600
 H                 -3.80491600   -5.49778800   -0.56444400
 C                 -0.11434500    2.70410200    1.25930300
 C                  1.16507300    2.14835600    1.16331600
 H                  1.36743100    1.37784600    0.42610500
 C                  2.18540000    2.57091600    2.01593000
 H                  3.17548100    2.13103500    1.93288400
 C                  1.93075100    3.55174000    2.97147500
 H                  2.72364300    3.88222300    3.63690000
 C                  0.65436800    4.10836900    3.07644800
 H                  0.45256900    4.87215500    3.82262100
 C                 -0.36526300    3.68725600    2.22728600
 H                 -1.35692500    4.12130700    2.32106900
 C                 -1.81736900    3.63505100   -0.91865900
 C                 -0.83970000    4.61882200   -1.11999600
 H                  0.10959500    4.55957900   -0.59585200
 C                 -1.08137900    5.68701300   -1.98317800
 H                 -0.31595900    6.44553700   -2.12346000
 C                 -2.29788000    5.78808500   -2.65556200
 H                 -2.48528000    6.62452000   -3.32305600
 C                 -3.27613900    4.81279700   -2.46313100
 H                 -4.23103400    4.88726800   -2.97656700
 C                 -3.03785600    3.74053500   -1.60539600
 H                 -3.81885700    2.99855000   -1.45898500
 C                  7.23751800    0.25525700   -0.80968400
 H                  7.09640200    0.72682400   -1.79382000
 H                  6.57299100    0.79720200   -0.12135100
 C                 10.23085400   -0.26453300   -1.50396600
 H                 10.09514800   -1.35192900   -1.53012800
 H                 11.27372700   -0.06987200   -1.22779900
 H                 10.07987100    0.11808500   -2.52014600
 C                  9.34760900    2.43578400   -0.25181100
 H                  9.18374800    2.87575900   -1.24239600
 H                 10.37753000    2.66390800    0.04619900
 H                  8.67791700    2.94001500    0.45475800
 C                  9.33560600   -0.15033900    1.46395300
 H                  8.65204000    0.29302200    2.19766200
 H                 10.35924700    0.05146200    1.80041200
 H                  9.19263400   -1.23692400    1.48275200
 C                  3.00904600   -1.99473700   -1.47569500
 H                  3.13784300   -1.73202200   -2.53260400
 H                  2.60585500   -3.01954500   -1.45375000
 C                  4.34568700   -1.95663800   -0.76828200
 C                  5.40004100   -1.38678600   -1.37486000
 H                  5.23264700   -0.97087400   -2.37207700
 C                  6.80732600   -1.22283700   -0.87875400
 H                  6.93814400   -1.69517600    0.10110000
 H                  7.47875700   -1.75982500   -1.56549200
 C                  4.38009400   -2.60091000    0.59237800
 H                  4.10614100   -3.66321600    0.52403900
 H                  5.36387000   -2.54526600    1.06331400
 H                  3.66192800   -2.13690000    1.28217500
 C                 -1.06118100   -0.51413700   -3.28069500
 H                 -1.27180000   -1.58358000   -3.40009500
 H                 -1.10309000   -0.01270200   -4.24423200
 C                  0.15461800   -0.21461800   -2.54263700
 C                  0.65157700   -1.10804500   -1.60907500
 H                  0.24199600   -2.12543900   -1.66398200
 C                  1.95594500   -1.04152100   -0.85995000
 H                  1.79940600   -1.31066300    0.19299600
 H                  2.36828800   -0.02761200   -0.86933400
 C                  0.77935000    1.13287000   -2.80310400
 H                  1.42889100    1.47289700   -1.99430600
 H                  1.38980900    1.07081900   -3.71373200
 H                  0.02012400    1.90216000   -2.97583500
 C                 -5.53281700   -1.38521200   -0.75276600
 H                 -5.42795100   -0.81986500    0.17066600
 H                 -6.32213400   -2.13085700   -0.78226800
 C                 -4.76105700   -1.13708300   -1.83087500
 C                 -3.74874700   -0.06253500   -1.81269100
 H                 -3.93410100    0.72484600   -1.07432800
 C                 -2.95284200    0.29464200   -2.93914100
 H                 -3.22977600   -0.13463600   -3.89783100
 H                 -2.63848800    1.33292500   -3.01705600
 C                 -4.97372000   -1.89959300   -3.11509300
 H                 -5.36964700   -1.23733900   -3.89630800
 H                 -4.04652500   -2.33109200   -3.51462800
 H                 -5.68778400   -2.71562100   -2.97595000
 Lu                -1.73553900   -0.72041200   -0.68343400
115
Lu-P3trans-si
 P                 -1.27591700    2.07934400    0.06275300
 Si                 8.17329300    0.75340400    0.63537500
 O                 -0.76560700   -4.54772200    1.58469700
 N                 -1.58391500   -2.96759400    0.22137200
 N                 -1.66713400   -0.38378900    1.62820900
 C                 -2.17961400   -4.25681700   -0.25241500
 C                 -1.27943700   -5.27574300    0.46033200
 H                 -1.81156500   -6.14973000    0.84011800
 H                 -0.43089400   -5.59944900   -0.15511100
 C                 -0.90860200   -3.23796800    1.31734900
 C                 -0.33269500   -2.34299300    2.29375900
 C                 -0.78114600   -0.99531500    2.48541000
 C                 -0.24554500   -0.30018200    3.60056200
 H                 -0.56335100    0.72340300    3.76598700
 C                  0.68710100   -0.86966600    4.44243000
 H                  1.08355900   -0.28335200    5.26761700
 C                  1.13921500   -2.18311900    4.23589100
 H                  1.87700000   -2.62725200    4.89631700
 C                  0.62266000   -2.90119900    3.18077800
 H                  0.93885400   -3.92531500    3.01581400
 C                 -2.46160900    0.67520800    2.12245100
 C                 -2.46516500    1.92418000    1.46102700
 C                 -3.32050900    2.94765800    1.89208100
 H                 -3.32051300    3.90225700    1.37314700
 C                 -4.15978100    2.75174200    2.98395500
 H                 -4.81684500    3.55054200    3.31534600
 C                 -4.14827300    1.52316000    3.65041100
 H                 -4.80445500    1.36125900    4.50153400
 C                 -3.31397900    0.49655400    3.22516600
 H                 -3.31840000   -0.46424000    3.73256900
 C                 -2.11502200   -4.41396800   -1.76671400
 H                 -2.69494500   -3.63744800   -2.27648200
 H                 -2.54469900   -5.37722800   -2.06326500
 H                 -1.08296400   -4.38347900   -2.13089300
 C                 -3.62343400   -4.34265400    0.25570000
 H                 -4.21829300   -3.50805500   -0.12745500
 H                 -3.65286800   -4.30069300    1.34970700
 H                 -4.09081000   -5.27980600   -0.06757100
 C                  0.28455800    2.66026300    0.86597000
 C                  1.50532100    2.46253100    0.20955300
 H                  1.52762000    1.95996700   -0.75296300
 C                  2.69549900    2.92160400    0.77190000
 H                  3.63565100    2.76121500    0.25151000
 C                  2.67502200    3.57796800    2.00144900
 H                  3.60140100    3.93358900    2.44406400
 C                  1.46274000    3.77952500    2.66144600
 H                  1.44216000    4.29600200    3.61738700
 C                  0.27153900    3.32562900    2.09845600
 H                 -0.66797100    3.49155000    2.61763600
 C                 -1.85955200    3.54336700   -0.90691500
 C                 -0.98548300    4.58276500   -1.25078600
 H                  0.03602000    4.58339600   -0.88225700
 C                 -1.42256500    5.63340400   -2.05718900
 H                 -0.73449200    6.43582900   -2.30939000
 C                 -2.73324600    5.66134200   -2.52915100
 H                 -3.07174800    6.48317100   -3.15394700
 C                 -3.61132700    4.63214900   -2.18959700
 H                 -4.63814700    4.64931900   -2.54479700
 C                 -3.17838400    3.57775400   -1.38842400
 H                 -3.88433600    2.79483300   -1.12147200
 C                  6.49391700    0.38600600   -0.20480600
 H                  6.42234100    1.02027800   -1.10140100
 H                  5.68861700    0.71929600    0.46579800
 C                  9.59129400    0.30437300   -0.54193500
 H                  9.59598700   -0.76500300   -0.78222500
 H                 10.56007900    0.54359800   -0.08815300
 H                  9.51959800    0.86062700   -1.48387800
 C                  8.23662600    2.60761700    1.03772800
 H                  8.14414100    3.21651000    0.13078500
 H                  9.18640400    2.87011700    1.51788400
 H                  7.42953600    2.89587400    1.72166500
 C                  8.32916800   -0.24960500    2.23984500
 H                  7.50718500   -0.02957200    2.93129300
 H                  9.26758000   -0.00991700    2.75322000
 H                  8.32704600   -1.32842000    2.04582500
 C                  2.67340400   -2.04282100   -1.87759600
 H                  2.92810600   -1.62467300   -2.85878500
 H                  2.37086100   -3.08681400   -2.05226500
 C                  3.88179000   -2.00490800   -0.96862900
 C                  4.95433200   -1.27837800   -1.32326000
 H                  4.89487600   -0.73507000   -2.27023600
 C                  6.25276900   -1.08542200   -0.59462400
 H                  6.30408100   -1.71745000    0.29833200
 H                  7.06879700   -1.42136800   -1.25144500
 C                  3.77941400   -2.83223100    0.28498300
 H                  3.58702100   -3.88578200    0.03739100
 H                  4.68787000   -2.79732000    0.88999200
 H                  2.95077200   -2.50203100    0.92613300
 C                 -1.17442000   -0.92070500   -4.24723100
 H                 -1.48115500   -1.95722700   -4.05736300
 H                 -0.71055400   -0.90893100   -5.24558400
 C                 -0.12707100   -0.51428400   -3.23117000
 C                  0.27506600   -1.38209900   -2.26455200
 H                 -0.16244000   -2.38473400   -2.31256100
 C                  1.45087600   -1.26556000   -1.32738500
 H                  1.19079800   -1.67275300   -0.33967800
 H                  1.74075400   -0.22437400   -1.16087400
 C                  0.48589900    0.84070900   -3.44958900
 H                  1.35453300    1.02447700   -2.81533500
 H                  0.81100800    0.92660900   -4.49446700
 H                 -0.23769800    1.64808200   -3.28412000
 C                 -4.26444400   -0.50980900   -0.84812700
 H                 -4.27240000    0.51343000   -0.44960000
 H                 -5.08097400   -1.10327300   -0.44120400
 C                 -3.96436800   -0.64814600   -2.25096200
 C                 -2.98103800    0.12827400   -2.83655200
 H                 -2.72660400    1.06512600   -2.32835400
 C                 -2.41832800   -0.01396500   -4.23158800
 H                 -3.15963500   -0.41815000   -4.93091800
 H                 -2.15969300    0.97793200   -4.62074300
 C                 -4.62365400   -1.78016500   -3.00328000
 H                 -5.55576500   -1.40106000   -3.44221000
 H                 -4.01925100   -2.17861400   -3.82308400
 H                 -4.90386400   -2.60351400   -2.33912100
 Lu                -1.90401900   -0.79327900   -0.55958300
115
Lu-C3cis-re
 P                 -0.00803500    2.27567600   -0.03172900
 Si                 7.48719500   -0.31760100    0.45136600
 O                 -2.67528200   -1.04973700    3.56155300
 N                 -1.51812600   -1.52815400    1.70283500
 N                 -2.30955500    0.30833100   -0.49659300
 C                 -0.74603400   -2.14370300    2.83183900
 C                 -1.79077500   -2.10503800    3.95546200
 H                 -2.37430700   -3.03185600    4.02926900
 H                 -1.37994000   -1.85386800    4.93477400
 C                 -2.52611000   -0.86670000    2.23724700
 C                 -3.49688400    0.02136700    1.63600400
 C                 -3.33864600    0.64425900    0.35187300
 C                 -4.30624900    1.61744700   -0.00619800
 H                 -4.19365600    2.13043500   -0.95415500
 C                 -5.38602200    1.91218300    0.80034500
 H                 -6.10646100    2.65561700    0.46820700
 C                 -5.56728500    1.26233800    2.03078200
 H                 -6.42379100    1.48592000    2.65849600
 C                 -4.62315500    0.34657900    2.43674800
 H                 -4.72627700   -0.14186900    3.39877100
 C                 -2.05362800    1.14489200   -1.62790500
 C                 -1.04519600    2.13755700   -1.57698100
 C                 -0.79650600    2.89338800   -2.72938200
 H                 -0.02206700    3.65434600   -2.70786100
 C                 -1.51684600    2.68953700   -3.90740100
 H                 -1.30254000    3.29656300   -4.78277600
 C                 -2.51018600    1.71573200   -3.95242700
 H                 -3.08417300    1.55399300   -4.86102000
 C                 -2.77345400    0.95150000   -2.81576900
 H                 -3.56823400    0.21017200   -2.82464200
 C                  0.45427900   -1.25894100    3.18363500
 H                  1.17255200   -1.20863200    2.36249200
 H                  0.97430200   -1.66721500    4.05782600
 H                  0.12738700   -0.24137900    3.42009700
 C                 -0.31548500   -3.57452100    2.53010300
 H                  0.40487900   -3.61773600    1.70633800
 H                 -1.17631500   -4.20544200    2.28494900
 H                  0.17996300   -4.00964800    3.40502400
 C                 -1.04186100    3.35621600    1.06350300
 C                 -0.80001500    3.27771000    2.44166500
 H                 -0.05466400    2.57961200    2.81699000
 C                 -1.49371800    4.09398100    3.33329900
 H                 -1.29116000    4.02729300    4.39911100
 C                 -2.44632200    4.99378500    2.85686100
 H                 -2.98944200    5.63038000    3.55030300
 C                 -2.69987300    5.07550100    1.48770800
 H                 -3.43950100    5.77824600    1.11223800
 C                 -2.00220200    4.26270400    0.59523700
 H                 -2.20034600    4.33850300   -0.47072000
 C                  1.32428500    3.45090200   -0.58553600
 C                  1.29367000    4.83628400   -0.38169000
 H                  0.44046200    5.29432800    0.10984500
 C                  2.35759700    5.63659800   -0.79887000
 H                  2.32054000    6.70967900   -0.62941300
 C                  3.46218700    5.06736400   -1.43026900
 H                  4.28864800    5.69393500   -1.75484500
 C                  3.50549200    3.68847800   -1.63641800
 H                  4.36564200    3.23513400   -2.12243200
 C                  2.44958600    2.88796800   -1.20671700
 H                  2.50267800    1.81101100   -1.35471900
 C                  6.10603500    0.18414400    1.68004600
 H                  6.15629000    1.27769800    1.77924100
 H                  6.37168800   -0.21149000    2.67150700
 C                  7.87051800   -2.17375800    0.54494900
 H                  8.15810300   -2.46713400    1.56143600
 H                  8.70415300   -2.42744500   -0.12064200
 H                  7.00675900   -2.77896700    0.25034200
 C                  6.96313200    0.13508800   -1.31859000
 H                  6.09858100   -0.45473500   -1.64487100
 H                  7.77910500   -0.05856600   -2.02447500
 H                  6.70162600    1.19705000   -1.39722700
 C                  9.04153600    0.66332300    0.92147800
 H                  8.87388500    1.74333700    0.83716600
 H                  9.88160500    0.40367800    0.26693200
 H                  9.34745700    0.45218900    1.95285900
 C                  3.03295600   -1.89803900   -0.72162600
 H                  3.58506000   -1.05451200   -1.15074600
 H                  2.98773700   -2.66862200   -1.50136500
 C                  3.72609700   -2.44704900    0.50436200
 C                  4.40893600   -1.69033900    1.38032600
 H                  4.84829200   -2.20044100    2.24076400
 C                  4.65508400   -0.20923200    1.34348600
 H                  3.98668600    0.27043800    2.07802000
 H                  4.37078500    0.21072200    0.37078200
 C                  3.59468400   -3.93571000    0.70016600
 H                  4.10040600   -4.48377000   -0.10683800
 H                  4.02600600   -4.26445300    1.65071500
 H                  2.54385300   -4.26218600    0.67799100
 C                  0.09685600   -3.33108900   -2.19831700
 H                  0.67213200   -3.78924000   -1.39484000
 H                 -0.26090900   -4.03509100   -2.94493700
 C                  0.36250700   -2.01047100   -2.59279300
 C                  0.80981200   -1.03760400   -1.67660800
 H                  0.95412300   -0.02703500   -2.05092800
 C                  1.59040900   -1.40209600   -0.43455500
 H                  1.63601500   -0.53173700    0.22933000
 H                  1.09455200   -2.20644100    0.15567300
 C                 -0.02498400   -1.56348000   -3.98372000
 H                 -0.36903700   -0.52523700   -4.00854900
 H                  0.86279600   -1.62961100   -4.62551900
 H                 -0.79267100   -2.20301600   -4.43115500
 Lu                -1.32922800   -1.64986600   -0.61550800
 C                 -3.43372100   -2.69843500   -2.53817600
 H                 -2.54228500   -3.18786600   -2.92098800
 H                 -4.00501200   -2.10823400   -3.24778700
 C                 -3.88324500   -2.89532000   -1.27464300
 C                 -3.10706100   -3.69663300   -0.30762300
 H                 -3.35220200   -3.55383700    0.74456400
 C                 -2.16107800   -4.60885000   -0.64210800
 H                 -1.99716700   -4.91997200   -1.66642800
 H                 -1.61857000   -5.15924100    0.12100700
 C                 -5.18449600   -2.31891300   -0.78791600
 H                 -5.89881800   -3.13378100   -0.61237600
 H                 -5.06967100   -1.78225500    0.16016600
 H                 -5.62227200   -1.63472800   -1.51857200
115
Lu-TS3cis-re, 191.07i
 P                  0.31971900    2.26464800   -0.05709100
 Si                 7.30733900   -0.77001200    0.51156600
 O                 -2.81951500   -0.54436500    3.53541600
 N                 -1.74713700   -1.32283600    1.72924000
 N                 -2.14865900    0.49762500   -0.56556200
 C                 -1.08014900   -1.96894500    2.90374100
 C                 -2.11335200   -1.69909900    4.00672300
 H                 -2.83436100   -2.51774100    4.12722100
 H                 -1.67418000   -1.45346600    4.97504100
 C                 -2.63536700   -0.47230700    2.20405200
 C                 -3.43630500    0.51974700    1.52490300
 C                 -3.14305600    1.03454900    0.21583500
 C                 -3.94038300    2.11875500   -0.23404600
 H                 -3.72253500    2.54862000   -1.20510100
 C                 -4.98614700    2.61994800    0.51284300
 H                 -5.57643300    3.44016200    0.11186500
 C                 -5.29904500    2.08259300    1.77162400
 H                 -6.12907500    2.47210100    2.35218000
 C                 -4.52001700    1.06066800    2.26388800
 H                 -4.72575900    0.65058000    3.24609700
 C                 -1.72051000    1.21834800   -1.72272100
 C                 -0.61592600    2.10248800   -1.66424700
 C                 -0.20697100    2.74018900   -2.84300800
 H                  0.64037300    3.41836600   -2.81047100
 C                 -0.85395400    2.51917000   -4.05901900
 H                 -0.51305500    3.03243200   -4.95402600
 C                 -1.93869700    1.64940900   -4.11415200
 H                 -2.46152300    1.47651700   -5.05129000
 C                 -2.36721600    1.01088700   -2.95036600
 H                 -3.23807500    0.36222400   -2.97441200
 C                  0.23496800   -1.24409100    3.21231600
 H                  0.96002500   -1.34988200    2.40142200
 H                  0.68688900   -1.66055100    4.12001700
 H                  0.05774000   -0.17601500    3.37363700
 C                 -0.85594400   -3.46216500    2.69449600
 H                 -0.16789100   -3.65243000    1.86285200
 H                 -1.79536700   -3.98890300    2.49938300
 H                 -0.40094200   -3.90495500    3.58724600
 C                 -0.63841900    3.56807200    0.84857500
 C                 -0.57991000    3.54959500    2.24816200
 H                 -0.01730700    2.76710000    2.75302000
 C                 -1.22714000    4.52975500    2.99950600
 H                 -1.16943800    4.50679500    4.08463900
 C                 -1.94782100    5.53582500    2.35810600
 H                 -2.45395400    6.30015100    2.94189700
 C                 -2.01712900    5.56030100    0.96470600
 H                 -2.57537600    6.34562900    0.46121000
 C                 -1.36610200    4.58360500    0.21347300
 H                 -1.41844100    4.61465200   -0.87171600
 C                  1.82726900    3.20678700   -0.60855900
 C                  2.06275400    4.55505300   -0.31474200
 H                  1.31784400    5.13184200    0.22477800
 C                  3.25219700    5.16970900   -0.70978900
 H                  3.41866200    6.21699200   -0.47093300
 C                  4.21853300    4.45157300   -1.41033300
 H                  5.14124200    4.93445000   -1.72068200
 C                  3.99624200    3.10640000   -1.70812800
 H                  4.74398400    2.53681700   -2.25416900
 C                  2.81731000    2.48905700   -1.29863600
 H                  2.66110400    1.43623100   -1.52795200
 C                  5.93258500    0.08421300    1.53609600
 H                  6.07919000    1.16721900    1.42115900
 H                  6.12215600   -0.12516900    2.59930400
 C                  7.50841700   -2.59511100    0.99286400
 H                  7.72160400   -2.70064200    2.06311600
 H                  8.34350200   -3.04584400    0.44357600
 H                  6.60588200   -3.17364800    0.76873300
 C                  6.90186200   -0.64577600   -1.34102100
 H                  5.99999300   -1.21544400   -1.59368700
 H                  7.72460300   -1.04780000   -1.94357300
 H                  6.74591800    0.39565600   -1.64623400
 C                  8.92804000    0.14914600    0.86801400
 H                  8.86384600    1.20267600    0.57204900
 H                  9.76345600   -0.30137400    0.31959900
 H                  9.17607900    0.11623000    1.93535700
 C                  2.72418100   -2.13010600   -0.58997400
 H                  3.31271100   -1.37022300   -1.11505600
 H                  2.68659500   -3.00736700   -1.24853300
 C                  3.35787000   -2.51047600    0.72840700
 C                  4.09380600   -1.67251700    1.47864300
 H                  4.48258100   -2.06550600    2.42085700
 C                  4.46528000   -0.24502900    1.20234200
 H                  3.81449200    0.40621000    1.80886000
 H                  4.25243600    0.02188300    0.16029900
 C                  3.11116200   -3.93147400    1.16700800
 H                  3.57359300   -4.64385900    0.46975400
 H                  3.51624700   -4.12813700    2.16435500
 H                  2.03892200   -4.17760800    1.19056600
 C                 -0.29602000   -3.76721200   -1.78919600
 H                  0.29910200   -4.03407100   -0.91574000
 H                 -0.43330900   -4.61187400   -2.45718800
 C                  0.01054000   -2.52315700   -2.43928700
 C                  0.56420300   -1.44606700   -1.75968400
 H                  0.73586700   -0.52609500   -2.31512400
 C                  1.27913300   -1.57403100   -0.43523500
 H                  1.31804500   -0.59832800    0.06301700
 H                  0.75192200   -2.25417700    0.26510700
 C                 -0.37379100   -2.36403200   -3.89236300
 H                 -0.55389600   -1.31850800   -4.15919500
 H                  0.45192400   -2.72833800   -4.51708200
 H                 -1.25584500   -2.95559200   -4.16019900
 Lu                -1.65590300   -1.64908700   -0.55561000
 C                 -3.89073000   -2.14039300   -2.12187200
 H                 -3.15327300   -2.55998300   -2.80705600
 H                 -4.57568300   -1.41522400   -2.54765700
 C                 -4.12158300   -2.67443400   -0.88329400
 C                 -3.20239100   -3.63077000   -0.29412600
 H                 -3.29687500   -3.84235600    0.76785500
 C                 -2.33625300   -4.41214300   -1.07139000
 H                 -2.59302500   -4.57671100   -2.11325800
 H                 -1.82880400   -5.24270000   -0.59107900
 C                 -5.29565100   -2.22594600   -0.05360800
 H                 -6.06376000   -3.00955100   -0.08059600
 H                 -5.02775000   -2.07638000    0.99708500
 H                 -5.73760600   -1.30143100   -0.43262200
115
Lu-P3cis-re
 P                 -0.22628000    1.73998100   -0.55265100
 Si                 7.39416400    0.17421500    0.86252000
 O                 -3.00227200   -1.72144400    3.56548400
 N                 -1.94573400   -1.60469900    1.58908400
 N                 -2.86203500    0.74825800    0.03733200
 C                 -1.21971200   -2.64579100    2.39732200
 C                 -2.23951100   -2.92593800    3.50385500
 H                 -2.91681700   -3.75248100    3.25465600
 H                 -1.79547100   -3.09892200    4.48609900
 C                 -2.86320800   -1.08603000    2.38494500
 C                 -3.70996100    0.07409200    2.23782400
 C                 -3.63962300    0.99306900    1.14144700
 C                 -4.40096100    2.18554600    1.26697300
 H                 -4.32202300    2.93808000    0.49177800
 C                 -5.23887900    2.41787300    2.33767700
 H                 -5.80224400    3.34705700    2.37516600
 C                 -5.36843200    1.47534300    3.36773300
 H                 -6.04235100    1.64633500    4.20088100
 C                 -4.59911200    0.33568300    3.31283500
 H                 -4.65601800   -0.38684900    4.11752100
 C                 -2.92274700    1.65352300   -1.05308600
 C                 -1.72931900    2.28306400   -1.47206900
 C                 -1.74460000    3.16808600   -2.55949100
 H                 -0.82841500    3.66283500   -2.86747900
 C                 -2.93118200    3.42701300   -3.23691700
 H                 -2.93882900    4.12329100   -4.07056400
 C                 -4.10977700    2.78807400   -2.84106600
 H                 -5.03620300    2.97638900   -3.37700900
 C                 -4.10679900    1.90918200   -1.76525000
 H                 -5.02329200    1.41528700   -1.45471000
 C                  0.05087900   -2.02085000    2.98660900
 H                  0.75456800   -1.72552100    2.20265100
 H                  0.56374000   -2.74174300    3.63348800
 H                 -0.19383300   -1.13601900    3.58370700
 C                 -0.90657400   -3.91906700    1.62497200
 H                 -0.23175500   -3.73870800    0.78310800
 H                 -1.81686600   -4.38164900    1.23663500
 H                 -0.41169900   -4.63772400    2.28829900
 C                 -0.24281100    2.66178800    1.04097600
 C                  0.37602000    2.08897500    2.15928800
 H                  0.83748700    1.10678600    2.08487500
 C                  0.41186200    2.77750100    3.37111800
 H                  0.89724400    2.32969900    4.23410400
 C                 -0.17780200    4.03668600    3.47449000
 H                 -0.15431200    4.57154200    4.41994200
 C                 -0.79935400    4.60913400    2.36450700
 H                 -1.25961000    5.59025800    2.44352800
 C                 -0.83196200    3.92730000    1.14983000
 H                 -1.31645500    4.37812900    0.28809100
 C                  1.20160200    2.45340400   -1.48624800
 C                  2.19350400    3.19371600   -0.83060600
 H                  2.09795000    3.41738000    0.22743800
 C                  3.30567400    3.65852600   -1.53255200
 H                  4.06249500    4.23848000   -1.01132500
 C                  3.44274900    3.39274400   -2.89352400
 H                  4.30768000    3.76082800   -3.43810800
 C                  2.46033900    2.65624200   -3.55545200
 H                  2.55410700    2.45176900   -4.61863500
 C                  1.35111200    2.18471500   -2.85663600
 H                  0.58365500    1.62994800   -3.39165600
 C                  5.85461700    0.55220700    1.93996100
 H                  5.78771700    1.64682100    2.01741700
 H                  6.05814600    0.19940700    2.96173100
 C                  7.96764700   -1.62262500    1.06365900
 H                  8.18561500   -1.85318200    2.11306700
 H                  8.88449600   -1.79858700    0.48873200
 H                  7.20823300   -2.32900700    0.71261800
 C                  6.99632600    0.51412900   -0.96411900
 H                  6.25954400   -0.19814300   -1.35330500
 H                  7.90020100    0.42096100   -1.57729300
 H                  6.59955100    1.52586800   -1.10873000
 C                  8.77684000    1.33837000    1.43951200
 H                  8.49704400    2.39024800    1.30866000
 H                  9.69772300    1.16526600    0.87064400
 H                  9.00893700    1.18376900    2.49976300
 C                  3.23169700   -1.87588900   -0.68420600
 H                  3.61428800   -0.89988600   -1.00092000
 H                  3.47231100   -2.58561000   -1.48692500
 C                  3.87082400   -2.32879600    0.60830700
 C                  4.39565700   -1.48938800    1.51721600
 H                  4.81386900   -1.93844700    2.42093200
 C                  4.49082000    0.00928700    1.47283300
 H                  3.70857600    0.42479600    2.13122000
 H                  4.26437100    0.38919900    0.46919300
 C                  3.88066700   -3.81954200    0.83263800
 H                  4.47461000   -4.32886000    0.06128600
 H                  4.30360800   -4.08061100    1.80746700
 H                  2.87152000   -4.25288300    0.78130600
 C                  0.17446900   -3.64861700   -2.62364300
 H                  0.55726000   -4.01479900   -1.66556600
 H                  0.71856400   -4.20156400   -3.40377600
 C                  0.48531500   -2.18719000   -2.82162200
 C                  1.06807400   -1.38873200   -1.89009500
 H                  1.32390900   -0.37585000   -2.20610600
 C                  1.68610900   -1.78528300   -0.57659900
 H                  1.46322400   -1.02924300    0.19195000
 H                  1.30408700   -2.74465400   -0.21292900
 C                  0.25196200   -1.65828600   -4.21361300
 H                  0.39671200   -0.57657200   -4.27549300
 H                  0.97420500   -2.12930200   -4.89470200
 H                 -0.74120200   -1.89850400   -4.60490700
 Lu                -1.54124300   -0.91750200   -0.61822600
 C                 -3.05863100   -1.42488400   -2.42639400
 H                 -2.43844500   -1.47558400   -3.32649400
 H                 -3.94487300   -0.80772300   -2.55849000
 C                 -3.20450000   -2.63117500   -1.66293500
 C                 -2.24897000   -3.62970800   -1.60827500
 H                 -2.42295300   -4.42397900   -0.88534600
 C                 -1.32377700   -4.00402000   -2.74736800
 H                 -1.71662500   -3.59390300   -3.68607500
 H                 -1.37919300   -5.09456200   -2.85944700
 C                 -4.38865500   -2.70046600   -0.72121600
 H                 -5.27681000   -2.97586700   -1.30505000
 H                 -4.25877600   -3.45463400    0.06059300
 H                 -4.61289700   -1.73626600   -0.24902800
115
Lu-C3cis-si
 P                 -1.30792900    2.18812800    0.08843000
 Si                 8.78958700    0.48636300   -0.04234100
 O                 -0.93609600   -4.53959600    1.19281300
 N                 -1.87241700   -2.88828800    0.00347900
 N                 -1.87744900   -0.34439900    1.51007800
 C                 -2.37474600   -4.16444300   -0.59893000
 C                 -1.36277100   -5.16366700   -0.02910700
 H                 -1.78775000   -6.13691700    0.22128700
 H                 -0.48297300   -5.29625800   -0.67140500
 C                 -1.17018500   -3.22095000    1.06536600
 C                 -0.63086200   -2.38937100    2.11820600
 C                 -1.05155500   -1.04043900    2.37052000
 C                 -0.53051900   -0.42179100    3.53738200
 H                 -0.82404400    0.60019800    3.75062700
 C                  0.36031200   -1.06031300    4.37520800
 H                  0.74417700   -0.52887500    5.24245400
 C                  0.78905000   -2.37014400    4.10823700
 H                  1.49608300   -2.86885500    4.76333800
 C                  0.29221200   -3.01314100    2.99728400
 H                  0.59692000   -4.03059000    2.78045100
 C                 -2.61609000    0.73821300    2.04300700
 C                 -2.52168500    2.02777100    1.47124400
 C                 -3.27626100    3.08462100    1.99824200
 H                 -3.18481900    4.07782100    1.56731600
 C                 -4.13521000    2.87901300    3.07272800
 H                 -4.71425400    3.70596300    3.47330100
 C                 -4.24131300    1.60333900    3.63225900
 H                 -4.91275100    1.43043200    4.46922000
 C                 -3.49347100    0.54745700    3.12497200
 H                 -3.57157900   -0.44333800    3.56472200
 C                 -2.37174300   -4.12996200   -2.12151200
 H                 -3.08697100   -3.38887800   -2.49653900
 H                 -2.67964400   -5.10173000   -2.52301800
 H                 -1.37750300   -3.90460300   -2.52237600
 C                 -3.77787200   -4.45189100   -0.05416900
 H                 -4.47033500   -3.65744000   -0.34142600
 H                 -3.76386400   -4.52572400    1.03846000
 H                 -4.15518500   -5.39859900   -0.45802000
 C                  0.22927700    2.75644400    0.94167100
 C                  1.28489100    1.85387900    1.10761600
 H                  1.20762700    0.84743500    0.70713400
 C                  2.43729300    2.23474600    1.79573000
 H                  3.25196900    1.52603100    1.91588700
 C                  2.54029000    3.52037700    2.32145500
 H                  3.43841800    3.82049800    2.85433900
 C                  1.48790400    4.42467800    2.16412100
 H                  1.56475600    5.42728000    2.57607800
 C                  0.33575700    4.04672600    1.48046400
 H                 -0.47619300    4.75887500    1.36151700
 C                 -1.84668900    3.64296300   -0.91361000
 C                 -0.87932900    4.41322000   -1.57809600
 H                  0.17750100    4.22577700   -1.40943800
 C                 -1.26163500    5.43488300   -2.44490700
 H                 -0.49935300    6.02753600   -2.94342000
 C                 -2.61235100    5.70023500   -2.66842500
 H                 -2.90785500    6.50008700   -3.34154700
 C                 -3.58095400    4.93650600   -2.01987600
 H                 -4.63613200    5.13904800   -2.18270400
 C                 -3.20342200    3.91277700   -1.15103500
 H                 -3.97465500    3.33736900   -0.64637000
 C                  7.00460300    0.23038300   -0.67926500
 H                  6.81964800    0.96595300   -1.47633500
 H                  6.30805100    0.48898200    0.13150000
 C                 10.02903600    0.16746100   -1.44312600
 H                  9.97843400   -0.86708100   -1.80164600
 H                 11.05477400    0.34756500   -1.10075000
 H                  9.84342200    0.82897300   -2.29740800
 C                  8.95298000    2.27911500    0.56025000
 H                  8.75081500    2.99120500   -0.24835700
 H                  9.96550300    2.47618200    0.93116100
 H                  8.25310100    2.49068400    1.37729700
 C                  9.13432200   -0.70069100    1.39938300
 H                  8.42468400   -0.54789100    2.22117700
 H                 10.14284900   -0.54109700    1.79830200
 H                  9.06663000   -1.74909600    1.08654800
 C                  2.91159800   -2.00504000   -1.92126900
 H                  2.99000000   -1.53137100   -2.90759700
 H                  2.51537200   -3.01767100   -2.09311100
 C                  4.27677700   -2.09043000   -1.27384000
 C                  5.27197000   -1.29827900   -1.70497500
 H                  5.04388800   -0.62340500   -2.53450000
 C                  6.68056100   -1.18449600   -1.19739400
 H                  6.87614900   -1.92197900   -0.41144400
 H                  7.36811700   -1.43086200   -2.02027000
 C                  4.39999500   -3.09786800   -0.16125600
 H                  4.25216300   -4.11681000   -0.54615600
 H                  5.37309300   -3.07104800    0.33415400
 H                  3.63444500   -2.94241100    0.61115100
 C                 -1.20564200   -0.43432800   -3.26420100
 H                 -1.56637600   -1.45393600   -3.43236700
 H                 -1.53720400    0.28463800   -4.00606300
 C                  0.04425100   -0.25497100   -2.64659900
 C                  0.50690400   -1.19158400   -1.69535600
 H                  0.08918900   -2.20132300   -1.82661000
 C                  1.88555300   -1.21107900   -1.07737800
 H                  1.83505500   -1.65021800   -0.07168000
 H                  2.27116800   -0.19373800   -0.94868600
 C                  0.77301900    1.04767300   -2.86757000
 H                  1.22795900    1.44122800   -1.95412500
 H                  1.58571400    0.88206300   -3.58631700
 H                  0.11158300    1.81158300   -3.28523900
 Lu                -1.73106200   -0.67475300   -0.71149000
 C                 -5.55491900   -1.82757200   -2.11342900
 H                 -5.13511000   -1.69907200   -3.10779300
 H                 -6.27822500   -2.63003600   -2.00080600
 C                 -5.24685700   -1.02174300   -1.08164800
 C                 -4.31973800    0.12519600   -1.20776300
 H                 -4.23448500    0.74589600   -0.31085500
 C                 -3.72481400    0.57322200   -2.34720400
 H                 -3.88579200    0.09453500   -3.30770500
 H                 -3.21012300    1.52880600   -2.37239200
 C                 -5.89076900   -1.18215900    0.27107300
 H                 -5.14093200   -1.30591900    1.06200700
 H                 -6.47499900   -0.28889800    0.52685900
 H                 -6.56511400   -2.04224200    0.29598900
115
Lu-TS3cis-si, 179.01i
 P                 -1.67161500    2.03772900    0.04012400
 Si                 8.83908200    0.92471500   -0.03367000
 O                 -0.12141800   -4.25953200    1.66134800
 N                 -1.19717600   -2.98688700    0.15532500
 N                 -2.13768200   -0.47954800    1.40745700
 C                 -1.28607800   -4.39984500   -0.34645600
 C                 -0.19106200   -5.07401500    0.48538900
 H                 -0.42855300   -6.09392400    0.79302900
 H                  0.78981200   -5.05541500   -0.00686000
 C                 -0.62759500   -3.05247700    1.33727500
 C                 -0.49258600   -2.04759700    2.36788200
 C                 -1.29675500   -0.86497100    2.43310300
 C                 -1.16518300   -0.07398600    3.60478100
 H                 -1.75725000    0.83025300    3.68670000
 C                 -0.28419100   -0.39557200    4.61668100
 H                 -0.21104300    0.25959300    5.48113700
 C                  0.52374800   -1.53910300    4.53215100
 H                  1.22209500   -1.78851300    5.32463700
 C                  0.40588000   -2.34700200    3.42333700
 H                  1.00152500   -3.24951800    3.34754100
 C                 -3.14159400    0.47006500    1.73578900
 C                 -3.10907700    1.75971100    1.16372900
 C                 -4.10721200    2.69069100    1.47330400
 H                 -4.07466100    3.68515400    1.03675900
 C                 -5.14095000    2.35255800    2.34346100
 H                 -5.91038700    3.08141800    2.58138500
 C                 -5.17863500    1.07676500    2.90938600
 H                 -5.98324300    0.80651200    3.58809400
 C                 -4.18996400    0.14394400    2.60970000
 H                 -4.20935500   -0.84654300    3.05697500
 C                 -1.01242700   -4.53599300   -1.83851500
 H                 -1.74739000   -3.98298800   -2.43005000
 H                 -1.08140400   -5.58872100   -2.13482300
 H                 -0.00808700   -4.18557100   -2.09983600
 C                 -2.66199800   -4.96090500    0.03224800
 H                 -3.45808600   -4.35145900   -0.40006900
 H                 -2.78942800   -4.96568200    1.12014800
 H                 -2.77320700   -5.98867600   -0.33211100
 C                 -0.35193500    2.64237500    1.18472900
 C                  0.84435000    1.92790400    1.29822100
 H                  0.99236900    1.02264100    0.71642700
 C                  1.84666800    2.35965800    2.16747100
 H                  2.77166400    1.79553500    2.24826500
 C                  1.65623700    3.50893200    2.93054300
 H                  2.43610500    3.84864700    3.60667500
 C                  0.46022400    4.22323900    2.83040600
 H                  0.30763500    5.11728600    3.42894100
 C                 -0.54095700    3.79282700    1.96457400
 H                 -1.46821700    4.35491600    1.89295700
 C                 -2.09898400    3.52983600   -0.96657800
 C                 -1.11264200    4.48344800   -1.25899700
 H                 -0.12692300    4.40209100   -0.81012900
 C                 -1.38953700    5.55062600   -2.11232200
 H                 -0.61534900    6.28418000   -2.32078900
 C                 -2.65150800    5.68205500   -2.68937100
 H                 -2.86650100    6.51748300   -3.34971200
 C                 -3.63830700    4.73772800   -2.40978600
 H                 -4.62787100    4.83487900   -2.84838600
 C                 -3.36485700    3.66730000   -1.55928600
 H                 -4.15372200    2.95120400   -1.34480000
 C                  7.06369700    0.60759900   -0.67261100
 H                  6.88907700    1.27364000   -1.53077900
 H                  6.35500500    0.93005400    0.10390300
 C                 10.10107500    0.46935700   -1.37527600
 H                 10.05488500   -0.59482400   -1.63370700
 H                 11.12089900    0.68087200   -1.03315700
 H                  9.93314900    1.04593700   -2.29248400
 C                  8.99365000    2.76847700    0.38877900
 H                  8.81975100    3.39401500   -0.49454900
 H                  9.99602200    2.99961900    0.76749600
 H                  8.27096100    3.06473500    1.15811800
 C                  9.15585900   -0.11515200    1.52291100
 H                  8.42870800    0.11337600    2.31107400
 H                 10.15529200    0.08756000    1.92501700
 H                  9.09835600   -1.18919900    1.31154200
 C                  3.01987900   -1.76065300   -1.85763200
 H                  3.11096800   -1.24762000   -2.82254100
 H                  2.69377100   -2.78865800   -2.08072700
 C                  4.36141500   -1.78689300   -1.15915200
 C                  5.35722400   -1.00441300   -1.60682500
 H                  5.14182200   -0.37728800   -2.47605100
 C                  6.75294900   -0.84634400   -1.07704900
 H                  6.93079600   -1.51565200   -0.22840900
 H                  7.45856900   -1.15810100   -1.86164800
 C                  4.46852700   -2.73220000    0.00796400
 H                  4.27272600   -3.76539400   -0.31222500
 H                  5.45411000   -2.71605100    0.47796000
 H                  3.73153600   -2.50068800    0.78920600
 C                 -1.11658000   -0.21479300   -3.32113300
 H                 -1.26132400   -1.23708200   -3.68099300
 H                 -1.26203800    0.51310600   -4.11339100
 C                  0.08448900   -0.00894700   -2.54448500
 C                  0.60064600   -1.04036100   -1.77783400
 H                  0.21007200   -2.03967800   -2.00941300
 C                  1.90851300   -1.06058300   -1.03579700
 H                  1.78733100   -1.58052800   -0.07622900
 H                  2.24586600   -0.04526800   -0.80339700
 C                  0.70222000    1.36601200   -2.57835500
 H                  1.21946000    1.63382500   -1.65410400
 H                  1.44196700    1.39726800   -3.38935300
 H                 -0.04553300    2.13530300   -2.78862800
 Lu                -1.78803300   -0.87397400   -0.77883500
 C                 -3.84828000   -2.48539200   -2.40723300
 H                 -3.20855200   -2.26520100   -3.25831100
 H                 -4.20168500   -3.50823800   -2.33025900
 C                 -4.37278500   -1.50101300   -1.62206600
 C                 -3.92293200   -0.12343900   -1.74002800
 H                 -4.27322900    0.59325800   -0.99903000
 C                 -3.22317800    0.33836000   -2.86929400
 H                 -3.38020000   -0.17543200   -3.81399100
 H                 -3.05461600    1.40672200   -2.95833900
 C                 -5.40693500   -1.80532100   -0.56943500
 H                 -5.15129500   -1.35570100    0.39658600
 H                 -6.36985500   -1.37625300   -0.87402200
 H                 -5.54567700   -2.88066400   -0.43049200
115
Lu-P3cis-si
 P                 -0.93980400    1.97816000    0.18460700
 Si                 8.41727400    0.31055400   -0.01437700
 O                 -1.26325200   -4.44484000    1.56659900
 N                 -1.93820600   -2.86137800    0.12485600
 N                 -2.21189300   -0.27880500    1.51235100
 C                 -2.42941500   -4.17135300   -0.42613700
 C                 -1.55697000   -5.15531300    0.35775900
 H                 -2.06220600   -6.08464800    0.62634800
 H                 -0.60999900   -5.38147600   -0.14950300
 C                 -1.42245800   -3.13314600    1.30636100
 C                 -1.05379900   -2.25592100    2.39441300
 C                 -1.53313400   -0.91267100    2.52686900
 C                 -1.24481000   -0.24933400    3.74695700
 H                 -1.59467000    0.76835400    3.87843600
 C                 -0.49992800   -0.84280200    4.74534000
 H                 -0.28966600   -0.28093600    5.65191900
 C                 -0.00094700   -2.14589800    4.59654900
 H                  0.59176000   -2.60782400    5.37956300
 C                 -0.28808600   -2.83336000    3.43875000
 H                  0.06415000   -3.85088600    3.31311400
 C                 -2.90232300    0.92579800    1.80319600
 C                 -2.46825700    2.13673300    1.21675700
 C                 -3.16849700    3.32325600    1.47217600
 H                 -2.82821500    4.25719800    1.03398500
 C                 -4.28957500    3.31700500    2.29674100
 H                 -4.82176100    4.24326000    2.49411000
 C                 -4.72266300    2.12001400    2.87379000
 H                 -5.59906600    2.11203900    3.51625900
 C                 -4.03835100    0.93508000    2.62861800
 H                 -4.36724800    0.00043300    3.07507400
 C                 -2.23256800   -4.33148300   -1.92723600
 H                 -2.84322500   -3.61978500   -2.49022200
 H                 -2.55090500   -5.33404600   -2.23444900
 H                 -1.18352500   -4.21843400   -2.22028200
 C                 -3.90662900   -4.33356300   -0.04905100
 H                 -4.50506100   -3.53411400   -0.49182000
 H                 -4.03672800   -4.29771400    1.03783000
 H                 -4.28920100   -5.29517300   -0.41014100
 C                  0.39638700    2.12097500    1.45986300
 C                  1.47693900    1.23437400    1.45683200
 H                  1.53191000    0.44596100    0.71331000
 C                  2.49092600    1.35311700    2.40856900
 H                  3.32525100    0.65718200    2.39668000
 C                  2.42975000    2.35916300    3.36943300
 H                  3.21849200    2.45264600    4.11102800
 C                  1.35284900    3.24805800    3.37953700
 H                  1.30209900    4.03478100    4.12753200
 C                  0.34080600    3.13058100    2.43163000
 H                 -0.49457000    3.82512900    2.44937700
 C                 -0.77424700    3.56777400   -0.75032900
 C                  0.49227700    4.15380700   -0.88878400
 H                  1.34896400    3.72927500   -0.37335800
 C                  0.66434400    5.29133500   -1.67593700
 H                  1.65240400    5.73444300   -1.76712700
 C                 -0.42282000    5.86358400   -2.33393100
 H                 -0.28790300    6.75422700   -2.94125500
 C                 -1.68629000    5.28880400   -2.20374500
 H                 -2.54247600    5.73101600   -2.70624000
 C                 -1.86051000    4.14642800   -1.42422800
 H                 -2.85436800    3.71978100   -1.33036500
 C                  6.67536100    0.01202900   -0.74803200
 H                  6.57740800    0.63762200   -1.64782700
 H                  5.93013100    0.39643900   -0.03650600
 C                  9.74348400   -0.23922800   -1.25409700
 H                  9.68370300   -1.31349800   -1.46313100
 H                 10.74652600   -0.03563600   -0.86140600
 H                  9.64551500    0.29500800   -2.20638800
 C                  8.59798500    2.16658900    0.33753200
 H                  8.49399700    2.75755100   -0.57991200
 H                  9.58248600    2.38821400    0.76556000
 H                  7.84010100    2.51460500    1.04921200
 C                  8.60833200   -0.66500400    1.60383500
 H                  7.84481700   -0.37730800    2.33638200
 H                  9.58869700   -0.47365300    2.05540800
 H                  8.52767900   -1.74578000    1.43926800
 C                  2.61536000   -2.23418600   -2.04957100
 H                  2.79664500   -1.87717000   -3.07022000
 H                  2.19297500   -3.24627500   -2.14053400
 C                  3.91422000   -2.28373700   -1.27389600
 C                  4.97487700   -1.58515400   -1.71026100
 H                  4.84617500   -1.01350600   -2.63338300
 C                  6.33946900   -1.45029600   -1.09912900
 H                  6.43802100   -2.08040000   -0.20855000
 H                  7.08131500   -1.82615600   -1.81923300
 C                  3.89820900   -3.14937000   -0.04189300
 H                  3.74040800   -4.20287600   -0.31249900
 H                  4.82731600   -3.09240400    0.52919300
 H                  3.07915600   -2.87605600    0.63776600
 C                 -1.48963200   -0.83417500   -3.81284300
 H                 -1.90861600   -1.77538400   -3.42869800
 H                 -1.15415500   -1.07754200   -4.83303900
 C                 -0.26318800   -0.46050000   -3.00700500
 C                  0.25274900   -1.35783300   -2.12740300
 H                 -0.24986400   -2.32894000   -2.07292300
 C                  1.56058900   -1.31010700   -1.39126100
 H                  1.40899500   -1.63359300   -0.35187700
 H                  1.96594400   -0.29476600   -1.35407700
 C                  0.37205900    0.85741500   -3.34256000
 H                  1.27794200    1.05449500   -2.76707100
 H                  0.63757800    0.87116000   -4.40847100
 H                 -0.32105100    1.68886800   -3.17772200
 Lu                -2.10272300   -0.64675900   -0.66225700
 C                 -4.31591400   -1.05096200   -1.69667800
 H                 -4.03476000   -1.70839900   -2.52552100
 H                 -5.18936900   -1.39556000   -1.14706300
 C                 -4.16760000    0.34945300   -1.89332500
 C                 -3.13892300    0.89407600   -2.66062500
 H                 -3.06326800    1.97809200   -2.65222600
 C                 -2.58269500    0.24541300   -3.92519500
 H                 -3.41162700   -0.20402500   -4.49159400
 H                 -2.19451400    1.05053800   -4.55847900
 C                 -5.05083900    1.26530200   -1.07807400
 H                 -4.60888900    2.25209000   -0.92038100
 H                 -5.98777600    1.40576100   -1.63304000
 H                 -5.31405200    0.84293600   -0.10335700
115
Lu-TS3anti-syn, 43.46i
 P                 -0.49254900    1.95414000    0.31457700
 Si                 8.55418100   -0.24529000    0.04067000
 O                 -2.60860100   -4.24252400    1.64469600
 N                 -2.54989100   -2.58969600    0.13289700
 N                 -2.35319600    0.02390800    1.49553300
 C                 -3.29555600   -3.71679500   -0.51887700
 C                 -2.88944600   -4.88143400    0.38970800
 H                 -3.68015600   -5.61476100    0.55603100
 H                 -1.97678400   -5.38843200    0.05120600
 C                 -2.33996800   -2.95182000    1.38374800
 C                 -1.91478300   -2.16854900    2.52085200
 C                 -2.02977800   -0.73904700    2.59242000
 C                 -1.75789000   -0.14080500    3.85014300
 H                 -1.83906800    0.93722100    3.93414800
 C                 -1.35743100   -0.88067100    4.94313900
 H                 -1.13957000   -0.36859200    5.87704600
 C                 -1.21155500   -2.27483200    4.85840800
 H                 -0.88694700   -2.85302100    5.71748800
 C                 -1.49714600   -2.89681400    3.66450300
 H                 -1.41523500   -3.97490900    3.58303400
 C                 -2.81120600    1.35009900    1.68488500
 C                 -2.08295500    2.42429500    1.12546100
 C                 -2.56875000    3.73393900    1.23512300
 H                 -2.00819400    4.55621500    0.79925200
 C                 -3.76001600    3.98757600    1.90799700
 H                 -4.12871900    5.00569600    1.99322400
 C                 -4.47495600    2.92920300    2.47408100
 H                 -5.40762200    3.12242200    2.99723200
 C                 -4.00991800    1.62413900    2.36117900
 H                 -4.57158200    0.79761900    2.78786200
 C                 -2.88413200   -3.94837300   -1.96542000
 H                 -3.19426200   -3.11167600   -2.60009800
 H                 -3.38016900   -4.84368200   -2.35634500
 H                 -1.80325200   -4.09842300   -2.06302400
 C                 -4.79976800   -3.43774100   -0.42171200
 H                 -5.06091700   -2.51741400   -0.95363700
 H                 -5.11088300   -3.33000800    0.62302800
 H                 -5.36695000   -4.26435200   -0.86508300
 C                  0.72616900    1.92908700    1.70153200
 C                  1.77593300    1.00370800    1.68094500
 H                  1.86156600    0.29388800    0.86304800
 C                  2.72313400    0.98933500    2.70482700
 H                  3.53434900    0.26694700    2.67943300
 C                  2.62475900    1.89780800    3.75667500
 H                  3.36076900    1.88637900    4.55594800
 C                  1.57926600    2.82222900    3.78396800
 H                  1.50102000    3.53243500    4.60274300
 C                  0.63250400    2.83971200    2.76287600
 H                 -0.18108400    3.55915800    2.79339300
 C                 -0.00489400    3.41749900   -0.70242700
 C                  1.29312100    3.93841600   -0.63164700
 H                  2.00492400    3.53730200    0.08389000
 C                  1.67838200    4.98337500   -1.47140100
 H                  2.68688800    5.38201100   -1.40165200
 C                  0.77586400    5.51995300   -2.38734600
 H                  1.07723900    6.33755300   -3.03623200
 C                 -0.51931200    5.00674600   -2.46354600
 H                 -1.23240300    5.42537600   -3.16873200
 C                 -0.90749900    3.95859500   -1.63175100
 H                 -1.92431800    3.57848300   -1.69546200
 C                  6.80243600   -0.40344600   -0.71323600
 H                  6.75956000    0.23793300   -1.60613600
 H                  6.08049600    0.02577000   -0.00328700
 C                  9.84772800   -0.87660200   -1.19470300
 H                  9.70670100   -1.93916100   -1.42360900
 H                 10.85902200   -0.75905500   -0.78827300
 H                  9.80283700   -0.32015300   -2.13818600
 C                  8.86886900    1.58716300    0.42037000
 H                  8.81596700    2.19653500   -0.48936200
 H                  9.86354900    1.73026500    0.85819000
 H                  8.13301600    1.98040700    1.13164400
 C                  8.65493800   -1.25484500    1.64585500
 H                  7.90664100   -0.92295200    2.37539800
 H                  9.64172900   -1.14318100    2.11001800
 H                  8.49745400   -2.32415400    1.46329900
 C                  2.61376900   -2.40101300   -2.07200800
 H                  2.81906600   -2.02333500   -3.08050200
 H                  2.15108600   -3.39167800   -2.19529800
 C                  3.90091900   -2.52733200   -1.28651500
 C                  4.99858100   -1.87349200   -1.70058700
 H                  4.90520800   -1.27376800   -2.61003000
 C                  6.36682300   -1.83416600   -1.08430800
 H                  6.41946700   -2.48178500   -0.20238500
 H                  7.08361400   -2.25052000   -1.80768600
 C                  3.83449100   -3.42353300   -0.07811400
 H                  3.63934600   -4.46255200   -0.37844300
 H                  4.75660300   -3.41831000    0.50701600
 H                  3.01711000   -3.13707900    0.59832200
 C                 -1.41818200   -0.81213600   -3.85970400
 H                 -1.79343300   -1.80870100   -3.59378800
 H                 -1.12445200   -0.87786100   -4.91855000
 C                 -0.16398500   -0.53010800   -3.06388600
 C                  0.28217400   -1.43933300   -2.15431500
 H                 -0.27314500   -2.38491400   -2.10643800
 C                  1.58593200   -1.45436800   -1.40252500
 H                  1.41811100   -1.79572600   -0.37063400
 H                  2.02345900   -0.45332200   -1.33763400
 C                  0.55522200    0.74353200   -3.40013100
 H                  1.44213500    0.91878700   -2.78914100
 H                  0.86867000    0.70843200   -4.45220300
 H                 -0.10242500    1.61460000   -3.30315100
 Lu                -1.84897800   -0.50310900   -0.60539300
 C                 -5.21292600    0.22687400   -1.03729400
 H                 -4.67685000   -0.17343800   -0.17567200
 H                 -6.28385000    0.35843600   -0.89705700
 C                 -4.59405900    0.58180100   -2.17600600
 C                 -3.08759600    0.51733100   -2.31529100
 H                 -2.73423500    1.54275600   -2.06570100
 C                 -2.57029800    0.21697000   -3.74536600
 H                 -3.38039500   -0.20027700   -4.35435200
 H                 -2.26443400    1.13543600   -4.26492400
 C                 -5.41176700    1.14964900   -3.31303000
 H                 -5.03911500    2.14098200   -3.60386200
 H                 -5.36406800    0.52311100   -4.21223200
 H                 -6.46698800    1.24773600   -3.04006800
89
Sc-C1cis-re
 P                  2.00559000   -0.00394500   -0.13517500
 Si                -1.31385100   -0.23578600    3.82166600
 O                 -4.69592200    0.92102400   -0.93131200
 N                 -2.91460300   -0.39807100   -0.57254100
 N                 -0.48030100    1.02559200   -1.22061700
 C                 -4.05209800   -1.32698500   -0.87369600
 C                 -5.25273200   -0.38363400   -0.71086200
 H                 -6.04356000   -0.54254300   -1.44606800
 H                 -5.67640200   -0.40582600    0.30056300
 C                 -3.37236200    0.82064200   -0.74128300
 C                 -2.65228900    2.07920200   -0.78282900
 C                 -1.26928800    2.16284700   -1.11613500
 C                 -0.71713300    3.45052600   -1.29751700
 H                  0.33422300    3.52831700   -1.55494900
 C                 -1.47305100    4.59330700   -1.11466400
 H                 -1.00507800    5.56648700   -1.23807700
 C                 -2.82614600    4.50782900   -0.75386400
 H                 -3.41443800    5.40690000   -0.60028800
 C                 -3.40307900    3.26407600   -0.60200200
 H                 -4.45334700    3.17851100   -0.34581100
 C                  0.51625100    0.97934700   -2.21487400
 C                  1.78740300    0.44836300   -1.90134300
 C                  2.76741900    0.33239900   -2.89377700
 H                  3.74218000   -0.07635600   -2.64221600
 C                  2.50456700    0.74852600   -4.19639400
 H                  3.27078800    0.66127800   -4.96105400
 C                  1.25276600    1.28441200   -4.50724500
 H                  1.03819900    1.60889500   -5.52205800
 C                  0.26714500    1.39783900   -3.53265500
 H                 -0.70878400    1.80342300   -3.78454300
 C                 -4.15238000   -2.49581200    0.09686800
 H                 -3.38713100   -3.24747800   -0.10707600
 H                 -5.12318600   -2.99117100   -0.02020600
 H                 -4.06397500   -2.16369400    1.13601000
 C                 -3.91756900   -1.81166500   -2.32086900
 H                 -2.97463500   -2.34916600   -2.45975700
 H                 -3.93810800   -0.96919200   -3.02063300
 H                 -4.74118400   -2.48957400   -2.57333800
 C                  2.60375300    1.54429800    0.67398800
 C                  2.48355500    1.66695100    2.06467400
 H                  2.02785400    0.86928400    2.64529900
 C                  2.95477200    2.80802200    2.71266500
 H                  2.86199300    2.89298600    3.79197400
 C                  3.53730500    3.83827200    1.97567600
 H                  3.89935600    4.73002200    2.47986800
 C                  3.65558800    3.72243300    0.59072900
 H                  4.11380600    4.52161000    0.01426300
 C                  3.19402500    2.57996800   -0.06093200
 H                  3.29616600    2.49536000   -1.13910100
 C                  3.46371000   -1.14074100   -0.09209200
 C                  4.48711700   -0.96168200    0.84752000
 H                  4.47697400   -0.10078000    1.50910800
 C                  5.53461600   -1.87819100    0.93126900
 H                  6.32438000   -1.72220400    1.66106100
 C                  5.57562700   -2.98168000    0.08126500
 H                  6.39532800   -3.69160600    0.14680300
 C                  4.56262400   -3.16709800   -0.85913800
 H                  4.59117100   -4.01923600   -1.53291800
 C                  3.51066200   -2.25688500   -0.94385800
 H                  2.73813200   -2.41004700   -1.69339000
 C                 -1.14768800    0.50384600    2.08365300
 H                 -0.35016600    1.26791700    2.12160500
 H                 -2.07864700    1.07287300    1.90732700
 C                 -2.40638800   -1.79645400    3.80749900
 H                 -3.40943300   -1.57269700    3.42462300
 H                 -2.52768200   -2.18691100    4.82485000
 H                 -1.98063800   -2.60505000    3.20001200
 C                  0.38744400   -0.69415000    4.54062700
 H                  0.97733600   -1.35000800    3.88899600
 H                  0.26519400   -1.21184500    5.49932800
 H                  0.98201000    0.20631600    4.73495400
 C                 -2.12354800    1.02107700    4.99187100
 H                 -1.53450800    1.94394600    5.04418200
 H                 -2.21088000    0.61897200    6.00831000
 H                 -3.13048800    1.28875400    4.65041900
 C                 -0.19873300   -3.26443700   -2.06584400
 H                  0.27158900   -2.28688200   -1.96712300
 H                 -0.23524300   -3.67317400   -3.07212400
 C                 -0.71247800   -3.93032400   -1.01878900
 C                 -0.65708900   -3.38023400    0.35157500
 H                 -1.54989700   -3.51261100    0.96602300
 C                  0.43380900   -2.83397700    0.92792900
 H                  1.39771300   -2.82063900    0.42790800
 H                  0.41139500   -2.50589900    1.96585400
 C                 -1.37794500   -5.27435500   -1.15935600
 H                 -0.82564900   -6.03835200   -0.59821500
 H                 -2.39807700   -5.26384700   -0.75517000
 H                 -1.42855700   -5.58660200   -2.20564000
 Sc                -0.81872700   -0.44401900    0.18621800
89
Sc-TS1cis-re, 226.77i
P                  1.86456200    0.10051800   -0.26234900
 Si                -0.36166900   -2.95814900    2.64858400
 O                 -4.61520700    1.33456800    0.74836500
 N                 -3.10025100    0.05743100   -0.30530000
 N                 -0.63628400    1.47683500   -0.69694900
 C                 -4.43534800   -0.52193600   -0.66136600
 C                 -5.34127600    0.15683600    0.37640000
 H                 -6.31083800    0.46677900   -0.01799500
 H                 -5.48771700   -0.45339200    1.27599300
 C                 -3.33169900    1.14397100    0.40139700
 C                 -2.42183700    2.17813900    0.82451100
 C                 -1.15240700    2.38436100    0.19972700
 C                 -0.44327000    3.55763800    0.56274000
 H                  0.51896400    3.74667200    0.09992700
 C                 -0.92582300    4.43317700    1.51428000
 H                 -0.33332600    5.30572400    1.77778600
 C                 -2.15451000    4.20333100    2.15453200
 H                 -2.52341600    4.88999300    2.90961800
 C                 -2.88911800    3.09424400    1.79907800
 H                 -3.85334000    2.90982700    2.25956000
 C                  0.35153400    1.93676200   -1.60639500
 C                  1.64316700    1.37109500   -1.57668300
 C                  2.60819800    1.77171700   -2.50682100
 H                  3.59851900    1.32448300   -2.48364400
 C                  2.30418100    2.74237800   -3.45935700
 H                  3.05776400    3.05365200   -4.17711900
 C                  1.02993300    3.31322900   -3.48335200
 H                  0.78781000    4.07001800   -4.22482300
 C                  0.05945800    2.91372600   -2.56841000
 H                 -0.93503600    3.35160100   -2.58951400
 C                 -4.49403900   -2.03740500   -0.51649000
 H                 -3.86429500   -2.53739700   -1.25556300
 H                 -5.52155400   -2.38424700   -0.67481200
 H                 -4.17944700   -2.35822600    0.48180700
 C                 -4.79653300   -0.07619400   -2.08262600
 H                 -4.05166700   -0.42744900   -2.80267200
 H                 -4.84016800    1.01624100   -2.14865500
 H                 -5.77282500   -0.47876700   -2.37606800
 C                  2.38035300    1.08880600    1.21229700
 C                  1.98564400    0.68695600    2.49348200
 H                  1.35898300   -0.19032800    2.62004400
 C                  2.39767400    1.40401200    3.61706600
 H                  2.08637600    1.08239200    4.60720100
 C                  3.20561600    2.52913300    3.46774100
 H                  3.52680500    3.08829000    4.34226600
 C                  3.60217600    2.93683700    2.19327000
 H                  4.23405500    3.81277700    2.07308300
 C                  3.19213300    2.22284600    1.07002500
 H                  3.50337500    2.54939900    0.08163900
 C                  3.39123600   -0.83524200   -0.73013500
 C                  4.41843600   -1.04730200    0.19858200
 H                  4.37161900   -0.58151600    1.17835100
 C                  5.51245100   -1.84743000   -0.12942300
 H                  6.30344600   -1.99754500    0.60038800
 C                  5.59644400   -2.44594900   -1.38479300
 H                  6.45149200   -3.06624300   -1.63856900
 C                  4.57913600   -2.24076900   -2.31686000
 H                  4.63984200   -2.69610500   -3.30174700
 C                  3.48175400   -1.44675000   -1.99154300
 H                  2.71072100   -1.28685900   -2.74200200
 C                 -0.94633800   -1.71277100    1.32908100
 H                 -0.62858800   -0.70558900    1.67588500
 H                 -2.04812000   -1.73460900    1.35803500
 C                 -1.40293200   -4.54298900    2.52659700
 H                 -2.47328100   -4.31681400    2.60104500
 H                 -1.15208200   -5.20751500    3.36182600
 H                 -1.24424000   -5.11508300    1.60527100
 C                  1.48005000   -3.38188300    2.47850000
 H                  1.71494600   -3.89961600    1.54224300
 H                  1.77696300   -4.04460300    3.30015300
 H                  2.11353000   -2.48994600    2.53302000
 C                 -0.67058800   -2.18659800    4.35457400
 H                 -0.11026700   -1.25470800    4.49159100
 H                 -0.36540700   -2.87766000    5.14934800
 H                 -1.73321000   -1.96041500    4.49947000
 C                 -0.37213500   -1.03445900   -2.91808300
 H                  0.56201500   -0.97081200   -2.35249000
 H                 -0.42714500   -0.37364400   -3.77647200
 C                 -1.20217400   -2.12411700   -2.77959700
 C                 -1.18410200   -2.98961100   -1.63122600
 H                 -2.00632500   -3.69770500   -1.55917700
 C                 -0.27549800   -2.98994900   -0.57793900
 H                  0.69552200   -2.49583600   -0.64686800
 H                 -0.29526900   -3.82294700    0.10976300
 C                 -2.24247900   -2.40064800   -3.83477100
 H                 -1.86606000   -3.19668900   -4.49025700
 H                 -3.18962200   -2.75408200   -3.41683900
 H                 -2.43265800   -1.52395700   -4.45932400
 Sc                -1.01996900   -0.59622700   -0.64880400
89
Sc-P1cis-re
 P                 -0.68343800    1.70098600    0.27449300
 Si                 5.83880200   -0.51414800    0.22974900
 O                 -2.14152200   -3.70460400    1.65805400
 N                 -0.60278800   -2.37047500    0.72487400
 N                 -1.73708700   -0.57504400   -1.17594900
 C                  0.12349700   -3.16157000    1.76953700
 C                 -1.04652300   -3.73157500    2.58202600
 H                 -0.90045000   -4.76293200    2.90752800
 H                 -1.31482000   -3.10734400    3.44341900
 C                 -1.85210500   -2.79027800    0.71675900
 C                 -2.95441100   -2.40737300   -0.12868500
 C                 -2.89815100   -1.29222500   -1.02118300
 C                 -4.10683300   -0.93840200   -1.67188200
 H                 -4.12425500   -0.06442300   -2.31179900
 C                 -5.26587700   -1.67262200   -1.51056400
 H                 -6.16329400   -1.36323800   -2.04062000
 C                 -5.29996800   -2.79711100   -0.67425700
 H                 -6.20921800   -3.37781800   -0.55796300
 C                 -4.15874200   -3.13593300    0.01923400
 H                 -4.17000300   -3.97881200    0.70044200
 C                 -1.70261900    0.55874300   -2.02426400
 C                 -1.26269100    1.78518500   -1.47144400
 C                 -1.13601800    2.92222800   -2.28134300
 H                 -0.78758900    3.85644100   -1.85033600
 C                 -1.46320800    2.85867100   -3.63114300
 H                 -1.38271600    3.74623600   -4.25190600
 C                 -1.88826500    1.64722000   -4.18539200
 H                 -2.12565200    1.58975800   -5.24432900
 C                 -1.99752700    0.50776400   -3.39737600
 H                 -2.30444200   -0.43725000   -3.83665900
 C                  1.02280300   -2.26193700    2.60947800
 H                  1.82862100   -1.83563200    2.00135900
 H                  1.49748600   -2.83417500    3.41446400
 H                  0.45117000   -1.44527600    3.06451000
 C                  0.90663800   -4.29915100    1.10803500
 H                  1.65027500   -3.90717300    0.41255500
 H                  0.23307200   -4.96243900    0.55463300
 H                  1.42575500   -4.89389000    1.86829800
 C                 -2.15654300    1.72948800    1.36975500
 C                 -1.98060400    1.40573400    2.72297900
 H                 -0.99188100    1.15591300    3.10303800
 C                 -3.06862700    1.42214800    3.59242900
 H                 -2.92570100    1.17950300    4.64192300
 C                 -4.33840400    1.74959300    3.11495600
 H                 -5.18755100    1.75780300    3.79263700
 C                 -4.51703700    2.06745900    1.76943100
 H                 -5.50442200    2.32523100    1.39657600
 C                 -3.43004800    2.06204800    0.89580600
 H                 -3.57373100    2.31595500   -0.15045100
 C                  0.20904100    3.28109200    0.57818000
 C                 -0.33827300    4.29570500    1.37243200
 H                 -1.31840500    4.16974800    1.82231100
 C                  0.37498600    5.47439400    1.58866600
 H                 -0.05687700    6.25629100    2.20719700
 C                  1.63138200    5.65163800    1.01238500
 H                  2.18352900    6.57170900    1.18242200
 C                  2.17985500    4.64574300    0.21563200
 H                  3.15759500    4.78084000   -0.23873400
 C                  1.47637800    3.46300200    0.00476300
 H                  1.91270300    2.68704300   -0.62002000
 C                  4.05869300   -0.20768400    0.89909200
 H                  4.09594500    0.75760600    1.42241200
 H                  3.84510900   -0.95827200    1.67261800
 C                  6.05433000   -2.28824600   -0.40165900
 H                  5.80829600   -3.02539300    0.37182600
 H                  7.09747600   -2.45617600   -0.69419500
 H                  5.42860500   -2.48779300   -1.27822100
 C                  6.18411800    0.71518900   -1.17182200
 H                  5.53982200    0.53783700   -2.04096400
 H                  7.22186300    0.61927100   -1.51150000
 H                  6.04021100    1.75165400   -0.84473800
 C                  7.01386400   -0.20421300    1.68250700
 H                  6.92648200    0.82185900    2.05768000
 H                  8.05498500   -0.35845300    1.37661400
 H                  6.81008000   -0.88624200    2.51615200
 C                  1.24367400   -0.61657600   -2.54313400
 H                  1.61164900    0.40585500   -2.40561400
 H                  0.73237400   -0.77404900   -3.48846300
 C                  1.95026400   -1.68682700   -1.94619600
 C                  2.55272200   -1.52452600   -0.69932500
 H                  3.02520300   -2.38474600   -0.23334600
 C                  2.92787300   -0.17203000   -0.13883000
 H                  2.05810700    0.36001800    0.35159800
 H                  3.19822200    0.51183600   -0.95737500
 C                  1.82419800   -3.06232200   -2.55384000
 H                  2.47850400   -3.12218800   -3.43226600
 H                  2.11796400   -3.85686500   -1.86305400
 H                  0.80438300   -3.25935100   -2.90332000
 Sc                 0.21876800   -0.74449400   -0.47607500
89
Sc-C1trans-si
P                 -2.03320700    0.51168500   -0.06851400
 Si                 2.90652100   -0.56429600   -2.99000000
 O                  4.02287900   -0.30593000    2.39197700
 N                  2.08379400   -0.86099000    1.41797000
 N                  0.56055700    1.53170300    0.90803200
 C                  2.39126100   -1.99959600    2.33104200
 C                  3.86702000   -1.71347200    2.66588000
 H                  4.12603700   -1.87945700    3.71286400
 H                  4.56289900   -2.26011800    2.01961100
 C                  2.99381200    0.05765500    1.61979100
 C                  3.00750600    1.42329000    1.12579500
 C                  1.80823000    2.14873400    0.85799500
 C                  1.94365900    3.50358100    0.48030300
 H                  1.04197000    4.06800300    0.26361900
 C                  3.18379100    4.10357200    0.35987200
 H                  3.24436400    5.14265700    0.04704600
 C                  4.35867900    3.38175700    0.61990000
 H                  5.33038100    3.85483900    0.51965300
 C                  4.26331500    2.05987800    1.00416500
 H                  5.15886700    1.48665100    1.22058100
 C                 -0.51290200    2.19317400    1.51628400
 C                 -1.83846300    1.83400400    1.17594000
 C                 -2.93087900    2.43577800    1.81145700
 H                 -3.93891400    2.13136800    1.54136900
 C                 -2.73728300    3.40944100    2.78480100
 H                 -3.58781000    3.87770100    3.27058800
 C                 -1.43212000    3.76050000    3.13713900
 H                 -1.26143800    4.50176700    3.91361300
 C                 -0.33802800    3.16196700    2.52416100
 H                  0.66611100    3.43210600    2.83611300
 C                  2.21548600   -3.34854100    1.64928500
 H                  1.16103900   -3.54208000    1.42865600
 H                  2.56249100   -4.15182700    2.30901000
 H                  2.79188600   -3.39618600    0.72006900
 C                  1.49742900   -1.88267100    3.57083400
 H                  0.44059400   -1.95028200    3.29079100
 H                  1.65364600   -0.92746400    4.08339500
 H                  1.71372900   -2.69334200    4.27586100
 C                 -2.56114700    1.31157400   -1.64252300
 C                 -2.73237900    0.51398700   -2.78538500
 H                 -2.60771400   -0.56579700   -2.72976200
 C                 -3.08693000    1.09444900   -4.00082200
 H                 -3.22646500    0.46772200   -4.87737000
 C                 -3.25639300    2.47662400   -4.09124900
 H                 -3.52614900    2.92977000   -5.04105100
 C                 -3.07857900    3.27377500   -2.96203100
 H                 -3.21152800    4.35013200   -3.02823700
 C                 -2.73417600    2.69707700   -1.73959900
 H                 -2.60192100    3.32473700   -0.86328700
 C                 -3.47880900   -0.46721100    0.53510100
 C                 -4.65718000   -0.62736500   -0.20110200
 H                 -4.77092400   -0.14266900   -1.16612200
 C                 -5.70110400   -1.40089600    0.30992800
 H                 -6.61462500   -1.51470700   -0.26722500
 C                 -5.57973200   -2.01361900    1.55493300
 H                 -6.39728200   -2.60924200    1.95136000
 C                 -4.40780300   -1.85207200    2.29732800
 H                 -4.31361600   -2.31352700    3.27684200
 C                 -3.36021200   -1.08901000    1.78868900
 H                 -2.45880500   -0.95169500    2.38335400
 C                  1.55002600    0.30350100   -1.98388600
 H                  0.68168000    0.45159500   -2.65471900
 H                  1.91883000    1.32028000   -1.76586000
 C                  2.13564100   -1.48946700   -4.46121500
 H                  1.41128300   -2.25231700   -4.15170600
 H                  2.91039500   -1.99276100   -5.05155400
 H                  1.61657200   -0.78839500   -5.12537600
 C                  4.14842400    0.70991200   -3.64996600
 H                  3.65211400    1.44047600   -4.29898100
 H                  4.94045700    0.22479600   -4.23257400
 H                  4.62413400    1.26021600   -2.82953000
 C                  3.87549900   -1.81762900   -1.92782500
 H                  4.30904400   -1.33156400   -1.04525400
 H                  4.69887400   -2.26104300   -2.50002800
 H                  3.23372500   -2.63878200   -1.58477000
 C                 -1.71662800   -4.98254800    0.81260700
 H                 -2.50748000   -4.36187800    1.22722100
 H                 -1.64571600   -6.00030700    1.18680100
 C                 -0.87749200   -4.51669500   -0.13202600
 C                 -1.06797900   -3.14663800   -0.60879300
 H                 -1.95946500   -2.64220700   -0.23512200
 C                 -0.27435000   -2.49463300   -1.48854600
 H                  0.60124500   -2.95486800   -1.93821000
 H                 -0.59306500   -1.54850500   -1.92994000
 C                  0.19042900   -5.37329100   -0.75576700
 H                  0.00842400   -5.49789900   -1.83047500
 H                  1.18751100   -4.93039100   -0.64884100
 H                  0.21392700   -6.36640700   -0.29989200
 Sc                 0.64077000   -0.26928700   -0.12036300
89
Sc-TS1trans-si, 225.38i
 P                 -2.14093700   -0.01892000    0.15181300
 Si                 2.63539200    3.10696700   -1.33727900
 O                  4.06731200   -2.35810800    0.86237800
 N                  2.27966800   -1.80441200   -0.38971000
 N                  0.38047600   -0.57149300    1.39955800
 C                  2.75913400   -3.12275700   -0.92752200
 C                  4.14852700   -3.22789100   -0.27704000
 H                  4.39667000   -4.22954900    0.07863400
 H                  4.94898900   -2.85854700   -0.92924200
 C                  3.01626700   -1.55355400    0.66338600
 C                  2.82266200   -0.53779800    1.68096400
 C                  1.51804200   -0.13739500    2.07881100
 C                  1.42190200    0.74528700    3.17860200
 H                  0.43373300    1.05846200    3.50172300
 C                  2.54753500    1.22385900    3.82454000
 H                  2.43184600    1.91895000    4.65214300
 C                  3.83165300    0.83033400    3.41719400
 H                  4.71225800    1.20890300    3.92655900
 C                  3.95981000   -0.05300600    2.36380200
 H                  4.94133400   -0.39075200    2.04672500
 C                 -0.68110700   -1.03384800    2.19643000
 C                 -2.00938500   -0.88419400    1.74508100
 C                 -3.08529000   -1.37677500    2.49054900
 H                 -4.09851800   -1.25164800    2.11761200
 C                 -2.86282900   -2.02713200    3.70068000
 H                 -3.69797200   -2.41014400    4.27928300
 C                 -1.55130500   -2.18538300    4.15399800
 H                 -1.36137000   -2.70419000    5.09015300
 C                 -0.47466700   -1.70242700    3.41821400
 H                  0.53754400   -1.85187900    3.78200500
 C                  2.88956300   -3.16301600   -2.44141800
 H                  1.91224900   -3.18465300   -2.92306300
 H                  3.42165100   -4.07418000   -2.73896100
 H                  3.45591600   -2.30446100   -2.81630100
 C                  1.81365500   -4.21744700   -0.42227700
 H                  0.79490400   -4.03560800   -0.77990300
 H                  1.78970200   -4.24536900    0.67231100
 H                  2.13507600   -5.19985100   -0.78698900
 C                 -2.49748000    1.74954200    0.56257400
 C                 -2.42456800    2.71975100   -0.44912400
 H                 -2.18523500    2.43265400   -1.47043500
 C                 -2.67960900    4.06012600   -0.16385900
 H                 -2.63427900    4.79947300   -0.95907500
 C                 -2.99222300    4.44873900    1.13870500
 H                 -3.18728400    5.49377900    1.36282900
 C                 -3.05633900    3.49217400    2.15070900
 H                 -3.30355700    3.78947000    3.16629200
 C                 -2.81315300    2.14861400    1.86713100
 H                 -2.87222400    1.41013900    2.66139000
 C                 -3.67809900   -0.66549500   -0.64134800
 C                 -4.61616600    0.17889800   -1.24737700
 H                 -4.50364500    1.25730100   -1.18654600
 C                 -5.71838200   -0.35845200   -1.91242800
 H                 -6.44360300    0.30814300   -2.37119200
 C                 -5.89656000   -1.73859600   -1.97962000
 H                 -6.75836400   -2.15304300   -2.49512100
 C                 -4.96894700   -2.58656300   -1.37363900
 H                 -5.10794100   -3.66371000   -1.41006100
 C                 -3.86391500   -2.05618300   -0.71234800
 H                 -3.16064300   -2.72806100   -0.22460900
 C                  1.57538200    1.60815900   -0.80365300
 H                  0.88066700    1.95917100   -0.01690700
 H                  2.32849500    0.96444700   -0.29758800
 C                  1.57147300    4.49985500   -2.06478700
 H                  1.19715900    4.28188200   -3.07069200
 H                  2.17657400    5.41129500   -2.13694400
 H                  0.71626000    4.72727400   -1.41747100
 C                  3.51023900    3.76456300    0.20885400
 H                  2.78654800    4.12175400    0.95027800
 H                  4.16646900    4.60422200   -0.04970100
 H                  4.12365000    2.99228200    0.68590700
 C                  3.93761200    2.53643500   -2.59491500
 H                  4.53824100    1.71099500   -2.19433900
 H                  4.62397700    3.36059200   -2.82158600
 H                  3.50157900    2.20956200   -3.54594200
 C                 -0.66441000   -2.14629800   -2.67011200
 H                 -1.50137900   -2.04319000   -1.98137800
 H                 -0.43433400   -3.15563600   -2.99961800
 C                 -0.08815700   -1.05571400   -3.24585400
 C                 -0.46825300    0.27570800   -2.78676100
 H                 -1.49950500    0.41088200   -2.47685300
 C                  0.40739400    1.35148300   -2.73200900
 H                  1.33649200    1.33449800   -3.29186000
 H                  0.01369100    2.34161300   -2.53755100
 C                  0.93950300   -1.16808700   -4.34388500
 H                  0.60055800   -0.58138600   -5.20559000
 H                  1.91931400   -0.77097000   -4.05448100
 H                  1.07610800   -2.20122900   -4.67040900
 Sc                 0.54448600   -0.36192200   -0.71134200
89
Sc-P1trans-si
P                 -2.50284900    0.68607100   -0.04109200
 Si                 5.92140300    1.83708000   -0.41427500
 O                  1.61796800   -4.16666600   -0.00187900
 N                  0.26018600   -2.56980700   -0.78047000
 N                 -0.43641800   -0.76277500    1.38307300
 C                 -0.05597100   -3.75967500   -1.61603700
 C                  1.12970700   -4.68168700   -1.26165900
 H                  0.85077900   -5.72494100   -1.10636500
 H                  1.94979700   -4.62052000   -1.98577000
 C                  1.11944600   -2.93570900    0.13646600
 C                  1.58875000   -2.15373600    1.27033500
 C                  0.78955400   -1.15089900    1.91119900
 C                  1.33000100   -0.53799800    3.06674200
 H                  0.74011300    0.22874900    3.55958400
 C                  2.57590000   -0.87888800    3.55768000
 H                  2.95888200   -0.37200800    4.43942300
 C                  3.35445800   -1.85918900    2.92060100
 H                  4.33326000   -2.12293400    3.30850900
 C                  2.86029100   -2.48471300    1.79544600
 H                  3.44316500   -3.25170500    1.29605900
 C                 -1.56700300   -0.61835500    2.19758600
 C                 -2.69828200    0.04473300    1.66357000
 C                 -3.87697800    0.15365700    2.40451600
 H                 -4.73865900    0.65255100    1.96918000
 C                 -3.96236200   -0.38490100    3.68504700
 H                 -4.88138900   -0.29868300    4.25656300
 C                 -2.85600100   -1.05142400    4.21297600
 H                 -2.91360500   -1.49729500    5.20257800
 C                 -1.67680100   -1.17439300    3.48519500
 H                 -0.84203900   -1.72468500    3.90823700
 C                 -0.09800300   -3.40791400   -3.09853700
 H                 -0.91926400   -2.71514900   -3.31382300
 H                 -0.26370700   -4.30899000   -3.69903200
 H                  0.83941400   -2.94667000   -3.42428700
 C                 -1.38909800   -4.34875300   -1.14238100
 H                 -2.20050400   -3.62516500   -1.27193300
 H                 -1.34669100   -4.62218800   -0.08276000
 H                 -1.63674900   -5.24512700   -1.72201800
 C                 -2.26283300    2.50805900    0.14224700
 C                 -2.40408800    3.34039200   -0.97985500
 H                 -2.74126600    2.92997700   -1.92892300
 C                 -2.14279200    4.70493500   -0.87784300
 H                 -2.26750200    5.34251800   -1.74881800
 C                 -1.72632700    5.25035600    0.33723800
 H                 -1.52273600    6.31475200    0.41429900
 C                 -1.58088000    4.42800600    1.45322300
 H                 -1.26880200    4.85000800    2.40475200
 C                 -1.84797500    3.06200700    1.36006000
 H                 -1.75246900    2.43219600    2.24011000
 C                 -4.12177000    0.48936000   -0.88730000
 C                 -5.16856100    1.40635800   -0.71922500
 H                 -5.02743500    2.29157400   -0.10519200
 C                 -6.39130400    1.19243800   -1.35252100
 H                 -7.19847400    1.90733900   -1.21853200
 C                 -6.57888800    0.06802600   -2.15628500
 H                 -7.53312400   -0.09364700   -2.64989700
 C                 -5.53955000   -0.84476600   -2.33235600
 H                 -5.68067300   -1.71749100   -2.96403100
 C                 -4.31457400   -0.63251000   -1.70352500
 H                 -3.50343900   -1.34269700   -1.84980300
 C                  4.08750200    1.94826900   -0.95801100
 H                  4.06051100    2.16262800   -2.03594000
 H                  3.64482700    2.82864500   -0.46926100
 C                  6.74782800    0.34549500   -1.25000000
 H                  6.27976200   -0.60061500   -0.95316800
 H                  7.80691500    0.28811800   -0.97311500
 H                  6.69639000    0.42075300   -2.34251600
 C                  6.79076800    3.43613100   -0.93974400
 H                  6.74808200    3.57445800   -2.02622100
 H                  7.84722000    3.42127400   -0.64803000
 H                  6.32865200    4.31295500   -0.47172600
 C                  6.01070200    1.64035000    1.47185600
 H                  5.53422300    2.48616600    1.98133400
 H                  7.05354400    1.59703800    1.80694400
 H                  5.51657700    0.72145600    1.80835800
 C                 -0.09226600    0.90316000   -2.62020400
 H                 -0.54831500    1.76515600   -2.13102800
 H                 -0.53456800    0.63763700   -3.57815200
 C                  1.26939400    0.64239000   -2.37772500
 C                  1.78222000    0.86166000   -1.08159200
 H                  1.23482500    1.63306400   -0.50796500
 C                  3.22539500    0.70684600   -0.65617700
 H                  3.25615800    0.49656800    0.42089100
 H                  3.66518800   -0.17257500   -1.14356600
 C                  2.07407700   -0.11971400   -3.40265800
 H                  2.78074800    0.57041800   -3.88023400
 H                  2.66968000   -0.92923000   -2.96759500
 H                  1.43590200   -0.52984100   -4.19047200
 Sc                -0.08201600   -0.44747800   -0.63636600
102
Sc-C2cis-si
 P                 -1.73611300    1.37401400   -0.13968400
 Si                 4.89381100    1.93712300   -0.78962200
 O                  2.33063200   -4.03685900    0.85400100
 N                  0.80067600   -2.87734000   -0.31187100
 N                 -0.15147600   -0.63511200    1.29700400
 C                  0.68891800   -4.29333600   -0.79603800
 C                  1.99720400   -4.89015900   -0.25319100
 H                  1.89556900   -5.90850900    0.12563200
 H                  2.82003900   -4.84476500   -0.97701300
 C                  1.65944800   -2.88854300    0.67433500
 C                  1.96853000   -1.83984100    1.63019800
 C                  1.02978700   -0.82924200    2.00054500
 C                  1.37762500    0.00271200    3.09235400
 H                  0.67206800    0.76822200    3.39712300
 C                  2.58767100   -0.11819000    3.74646100
 H                  2.82006900    0.55716500    4.56582800
 C                  3.52247700   -1.08839200    3.35133400
 H                  4.47691600   -1.17665700    3.86067500
 C                  3.20369400   -1.93954700    2.31446500
 H                  3.89795800   -2.71725400    2.01508100
 C                 -1.30828000   -0.28481400    2.01798500
 C                 -2.22936600    0.63854300    1.47283800
 C                 -3.42075700    0.92609700    2.14721100
 H                 -4.12673500    1.62796600    1.71195600
 C                 -3.70990800    0.32419200    3.36948000
 H                 -4.63613100    0.55647800    3.88675800
 C                 -2.79651100   -0.57681700    3.91921800
 H                 -3.01169100   -1.05758400    4.87004100
 C                 -1.61426100   -0.88286300    3.25351000
 H                 -0.91952700   -1.60036500    3.68136900
 C                  0.61885100   -4.41805200   -2.31106700
 H                 -0.28356900   -3.95107500   -2.71341600
 H                  0.59016300   -5.47676100   -2.59249700
 H                  1.48861700   -3.96436200   -2.79091800
 C                 -0.52454400   -4.94645200   -0.12750200
 H                 -1.45209100   -4.44898000   -0.42068700
 H                 -0.44000300   -4.90396600    0.96389500
 H                 -0.59515200   -5.99933200   -0.42451700
 C                 -0.82995600    2.92509300    0.31935400
 C                 -0.42386100    3.78212700   -0.71525200
 H                 -0.67220200    3.54957700   -1.74880800
 C                  0.27103300    4.95369500   -0.42661400
 H                  0.57023700    5.61554100   -1.23496300
 C                  0.57417300    5.28041100    0.89646500
 H                  1.11380400    6.19638700    1.12090900
 C                  0.17159600    4.43486200    1.92807900
 H                  0.39123400    4.69212200    2.96096200
 C                 -0.52971400    3.26173600    1.64322500
 H                 -0.86241400    2.62123600    2.45505500
 C                 -3.28694000    2.06989800   -0.87518400
 C                 -3.84962500    3.25148000   -0.36680700
 H                 -3.36773100    3.77401300    0.45491100
 C                 -5.01617900    3.77184000   -0.92166100
 H                 -5.44198900    4.68654200   -0.51811600
 C                 -5.63025600    3.12743100   -1.99602000
 H                 -6.53685700    3.53856400   -2.43143500
 C                 -5.07187200    1.96188700   -2.51600600
 H                 -5.53858000    1.46158500   -3.36017500
 C                 -3.90507000    1.43674400   -1.96073000
 H                 -3.48076700    0.53241200   -2.38478800
 C                  3.24236300    1.44221500    0.05981300
 H                  2.96924200    2.28853100    0.70398800
 H                  3.43434800    0.59988400    0.73759300
 C                  5.80507800    0.42997800   -1.50058500
 H                  5.94163200   -0.34970400   -0.74174000
 H                  6.80092500    0.72456100   -1.85211100
 H                  5.27263400   -0.00891600   -2.35170500
 C                  4.54719800    3.18441900   -2.17561400
 H                  3.97558700    2.73383200   -2.99554000
 H                  5.48791900    3.55624200   -2.59778300
 H                  3.98518000    4.04973100   -1.80537100
 C                  5.96953000    2.73763100    0.55074300
 H                  5.48811700    3.63089300    0.96515700
 H                  6.94003400    3.04162700    0.14203700
 H                  6.16082400    2.04449500    1.37824800
 C                  0.25418300    0.23029700   -3.03526300
 H                  0.06323400    1.21605600   -2.61269500
 H                 -0.31919400    0.00124500   -3.93078700
 C                  1.48698700   -0.39366100   -2.82094900
 C                  2.19166600   -0.17676200   -1.62011900
 H                  3.10419800   -0.74330300   -1.45018100
 C                  2.05575500    1.12506700   -0.85709500
 H                  1.13216800    1.16495200   -0.22088800
 H                  1.88693500    1.95251700   -1.56148900
 C                  1.97296100   -1.44301100   -3.78661200
 H                  2.53522400   -0.93883300   -4.58304700
 H                  2.65254800   -2.15772500   -3.31370000
 H                  1.15212700   -1.98432200   -4.26753900
 C                 -4.22385900   -4.14065300   -1.28632700
 H                 -4.03718700   -4.04591700   -2.35261300
 H                 -4.77654500   -5.01899200   -0.96379000
 C                 -3.84067000   -3.19755900   -0.40962300
 C                 -3.13002800   -1.99090500   -0.86137300
 H                 -3.35899800   -1.08468500   -0.29978400
 C                 -2.25362400   -1.91186800   -1.88282800
 H                 -1.99204900   -2.78403900   -2.47603500
 H                 -1.90711900   -0.94832100   -2.26679200
 C                 -4.17862700   -3.26529800    1.05637900
 H                 -3.27402200   -3.24197200    1.67573600
 H                 -4.78457000   -2.40089300    1.35594500
 H                 -4.73828000   -4.17364100    1.29497900
 Sc                 0.12551500   -0.79970100   -0.77667200
102
Sc-TS2cis-si, 68.71i
 P                 -2.45057800    0.30003500   -0.26590700
 Si                 3.01033000    3.95740000   -1.25539200
 O                  4.15082600   -0.98017000    2.05312700
 N                  2.71332800   -1.61045900    0.44291400
 N                 -0.03426500   -0.96063800    1.18397400
 C                  3.95361100   -2.43392900    0.23747400
 C                  4.96748100   -1.68155100    1.11104400
 H                  5.64251800   -2.33584300    1.66580800
 H                  5.55256700   -0.94416100    0.54723200
 C                  2.91265200   -0.90635300    1.53111700
 C                  1.99564500   -0.07757700    2.27986800
 C                  0.57865200   -0.18002000    2.15730200
 C                 -0.19499600    0.56803900    3.07944600
 H                 -1.27514300    0.50882800    3.01885200
 C                  0.38297800    1.39531100    4.02243100
 H                 -0.25877100    1.96579100    4.68882900
 C                  1.77670100    1.51539100    4.11509600
 H                  2.23133400    2.16975000    4.85210900
 C                  2.56201800    0.77732700    3.25669500
 H                  3.64223500    0.83429900    3.32628300
 C                 -1.30877000   -1.47235900    1.58480600
 C                 -2.52689300   -1.02507200    1.02876100
 C                 -3.72876700   -1.59701000    1.47587000
 H                 -4.66713800   -1.26378500    1.04142400
 C                 -3.74176400   -2.58175200    2.45956300
 H                 -4.68520100   -3.00673100    2.79056500
 C                 -2.53770600   -3.00941400    3.01924200
 H                 -2.53251000   -3.77262300    3.79299900
 C                 -1.33707300   -2.45731900    2.58536800
 H                 -0.39468600   -2.77661900    3.02367200
 C                  4.42856200   -2.46773500   -1.20840000
 H                  3.70006200   -2.94629800   -1.86585900
 H                  5.36121600   -3.03946600   -1.27723000
 H                  4.62808600   -1.45740400   -1.57766400
 C                  3.71209800   -3.83881400    0.79861200
 H                  2.87693100   -4.32318000    0.29085500
 H                  3.47964300   -3.79231600    1.86807600
 H                  4.60502900   -4.46069700    0.66748800
 C                 -2.76567500    1.85527100    0.69821300
 C                 -2.18680400    3.03892800    0.22211100
 H                 -1.56686500    3.01547300   -0.67127500
 C                 -2.40672400    4.25139600    0.87674900
 H                 -1.95783900    5.16358200    0.49249200
 C                 -3.19948800    4.28961700    2.02188900
 H                 -3.36924800    5.23181000    2.53601200
 C                 -3.77796000    3.11507000    2.50573300
 H                 -4.40186000    3.14213900    3.39540200
 C                 -3.56683700    1.90558600    1.84721100
 H                 -4.02717900    0.99934600    2.23116100
 C                 -4.04749100    0.08380200   -1.19344700
 C                 -4.81262700    1.19770400   -1.56534000
 H                 -4.54257700    2.18758300   -1.20880800
 C                 -5.93091800    1.04922500   -2.38477800
 H                 -6.51502400    1.92477100   -2.65594200
 C                 -6.30503300   -0.21102000   -2.84740400
 H                 -7.17945800   -0.32415200   -3.48219200
 C                 -5.55233300   -1.32693700   -2.48381200
 H                 -5.84011400   -2.31657700   -2.82939700
 C                 -4.43105100   -1.18089600   -1.66889300
 H                 -3.87219800   -2.06809300   -1.38015800
 C                  2.16396500    2.61357000   -0.17560200
 H                  1.54151500    3.15351100    0.55070500
 H                  2.92921400    2.10287800    0.42385500
 C                  4.40066800    3.23260600   -2.32708100
 H                  5.14532100    2.70397300   -1.71984600
 H                  4.92318900    4.03840500   -2.85601600
 H                  4.01769000    2.53751000   -3.08253200
 C                  1.71356500    4.77185900   -2.37483700
 H                  1.28994300    4.06284100   -3.09579700
 H                  2.16659400    5.58806100   -2.94950100
 H                  0.88857000    5.19876500   -1.79256300
 C                  3.73960000    5.23789000   -0.06475900
 H                  2.96041200    5.69356700    0.55684800
 H                  4.23749100    6.04246400   -0.61801700
 H                  4.48207100    4.78773800    0.60435900
 C                  0.18336600   -0.21743700   -3.01025900
 H                 -0.49603900    0.45845800   -2.48975600
 H                 -0.16575000   -0.52117000   -3.99149600
 C                  1.57957200   -0.06402700   -2.83036400
 C                  2.08092400    0.56025000   -1.69040500
 H                  3.15877800    0.57912900   -1.55053900
 C                  1.28499700    1.57889900   -0.89546600
 H                  0.61373000    1.11512800   -0.14065000
 H                  0.58503400    2.08305400   -1.57671500
 C                  2.51078900   -0.67038800   -3.85375800
 H                  2.66335400    0.06053600   -4.65819000
 H                  3.49421600   -0.90771800   -3.44179400
 H                  2.09671200   -1.57031800   -4.32117700
 C                  1.35122700   -3.88435100   -1.94934500
 H                  1.43702100   -3.21499900   -2.80354000
 H                  2.13377900   -4.62910900   -1.84856000
 C                  0.25566200   -3.90011600   -1.14842200
 C                 -0.80420300   -2.90871600   -1.31675600
 H                 -1.53202000   -2.80414500   -0.51640100
 C                 -0.99914400   -2.23256200   -2.50574400
 H                 -0.53998700   -2.60319300   -3.41616100
 H                 -1.87710900   -1.60990700   -2.63720100
 C                  0.07338600   -4.91077300   -0.04972300
 H                 -0.13472500   -4.42557700    0.91018400
 H                 -0.79465700   -5.54145400   -0.27923200
 H                  0.94333900   -5.56261600    0.06170700
 Sc                 0.81796800   -1.23838200   -0.71770900
102
Sc-P2cis-si
 P                 -1.90969000    0.27659400    0.06773100
 Si                 2.79825000    4.13846100    1.06018100
 O                  3.80304600   -2.58956300    1.22278000
 N                  2.44048700   -1.86143700   -0.41451500
 N                 -0.31723400   -2.14000400    0.32315500
 C                  3.71020300   -2.32786800   -1.08285400
 C                  4.66910200   -2.33804700    0.10984000
 H                  5.41620000   -3.13283100    0.07576700
 H                  5.16318500   -1.36998600    0.26566500
 C                  2.56790700   -2.20649700    0.84834000
 C                  1.56612600   -2.31593300    1.88096600
 C                  0.17022100   -2.40091800    1.58654600
 C                 -0.68970800   -2.72381700    2.66773700
 H                 -1.75501700   -2.79858000    2.48461600
 C                 -0.21231100   -2.90779200    3.95041400
 H                 -0.91691500   -3.13611500    4.74608600
 C                  1.15512700   -2.78650000    4.23916900
 H                  1.52493500   -2.92398800    5.25023000
 C                  2.02378600   -2.50365800    3.20768500
 H                  3.08918900   -2.43542300    3.39702900
 C                 -1.68545900   -2.45539300    0.08915200
 C                 -2.63427100   -1.41968300   -0.04276600
 C                 -3.98739500   -1.74134500   -0.20810200
 H                 -4.73135100   -0.95236500   -0.26198700
 C                 -4.39484200   -3.07117500   -0.28168800
 H                 -5.44755100   -3.30822100   -0.40715900
 C                 -3.44954200   -4.09482300   -0.18525600
 H                 -3.76327500   -5.13334900   -0.24685200
 C                 -2.10585500   -3.79003100    0.00370200
 H                 -1.36553400   -4.57921300    0.10460600
 C                  4.23467700   -1.42589300   -2.18793400
 H                  3.56631300   -1.40341700   -3.04969200
 H                  5.20200900   -1.80784900   -2.53435700
 H                  4.39246900   -0.40483500   -1.83032700
 C                  3.48836500   -3.75874400   -1.59132100
 H                  2.67864700   -3.79194500   -2.32265800
 H                  3.22919900   -4.43115600   -0.76641800
 H                  4.40002000   -4.13630000   -2.06838900
 C                 -2.17413800    0.72741200    1.85449700
 C                 -1.10189300    0.70557000    2.75241700
 H                 -0.10987900    0.42697700    2.41271300
 C                 -1.29630300    1.01987900    4.09815800
 H                 -0.45340500    0.99559400    4.78344600
 C                 -2.56591400    1.35751000    4.55917800
 H                 -2.71836000    1.60553600    5.60609100
 C                 -3.64397700    1.37471300    3.67247600
 H                 -4.63801100    1.63387200    4.02701100
 C                 -3.45130100    1.06296900    2.32978100
 H                 -4.29760800    1.09236300    1.64934800
 C                 -3.06826400    1.45639400   -0.77120800
 C                 -2.95528600    2.81043600   -0.41174400
 H                 -2.29004200    3.10538300    0.39641700
 C                 -3.70543200    3.78735800   -1.06154200
 H                 -3.60693200    4.82726800   -0.76190800
 C                 -4.58371700    3.43211900   -2.08521800
 H                 -5.17327700    4.19285200   -2.58918200
 C                 -4.70412300    2.09391600   -2.45235800
 H                 -5.39085300    1.80429000   -3.24332900
 C                 -3.95095100    1.11336100   -1.80498600
 H                 -4.06954200    0.07867800   -2.10974400
 C                  2.39873300    2.27690300    1.33779400
 H                  1.93478100    2.21195200    2.33157300
 H                  3.34614000    1.72429300    1.41481700
 C                  3.96666400    4.38953100   -0.41232600
 H                  4.88673200    3.80486100   -0.29597200
 H                  4.25600200    5.44450500   -0.48519900
 H                  3.50158100    4.10762000   -1.36282300
 C                  1.17886400    5.08404600    0.77846800
 H                  0.67799300    4.77333400   -0.14602800
 H                  1.37529200    6.15938300    0.69872500
 H                  0.48188000    4.93661800    1.61172700
 C                  3.64521700    4.74073200    2.64352000
 H                  2.99092400    4.63365200    3.51623200
 H                  3.91660400    5.79925800    2.55913500
 H                  4.56507300    4.17844500    2.84162000
 C                  0.22085100    2.06849800   -2.58040000
 H                 -0.37551100    2.21636200   -1.67572500
 H                  0.25246800    3.03847600   -3.09731800
 C                  1.64155400    1.68128200   -2.25993600
 C                  2.12162000    1.40885700   -1.02046600
 H                  3.17841900    1.15016300   -0.95830400
 C                  1.47228800    1.57410600    0.32756000
 H                  1.22757500    0.58253800    0.77046000
 H                  0.51844200    2.10445700    0.25175100
 C                  2.59272900    1.72369300   -3.42914200
 H                  2.67878900    2.76374500   -3.77265300
 H                  3.59496900    1.37888000   -3.16504200
 H                  2.24253200    1.14774300   -4.29254300
 C                  0.95468100   -1.66514200   -3.25849800
 H                  1.57212500   -0.80583200   -3.53119700
 H                  1.37972300   -2.63105500   -3.51145800
 C                 -0.44260400   -1.50098800   -3.25334700
 C                 -1.02452300   -0.25816600   -2.98600400
 H                 -2.09908800   -0.28173500   -2.83657400
 C                 -0.51102200    1.07537200   -3.52127900
 H                  0.12086600    0.88806400   -4.39890800
 H                 -1.39101900    1.61004200   -3.89667900
 C                 -1.31118200   -2.73588500   -3.30417700
 H                 -2.27864500   -2.58986300   -2.81716900
 H                 -1.50185500   -2.96757500   -4.36051300
 H                 -0.82265100   -3.61011200   -2.86239300
 Sc                 0.53551200   -0.87449500   -1.09556500
102
Sc-C2trans-re
 P                  1.82728600   -1.18891900   -0.19265100
 Si                -4.95566800   -2.18451200   -0.33636500
 O                 -2.78153000    3.79090500    0.45633900
 N                 -0.94944300    2.89798400   -0.47893600
 N                  0.12904100    0.74412100    1.22159400
 C                 -1.05668300    4.28809200   -1.03988900
 C                 -2.50813600    4.62949400   -0.67677200
 H                 -2.65823000    5.66631100   -0.37166700
 H                 -3.21846000    4.37056300   -1.47141900
 C                 -1.89882500    2.78090200    0.42443300
 C                 -2.12037100    1.73843800    1.40599200
 C                 -1.10718500    0.82419900    1.83964400
 C                 -1.44157700   -0.03419100    2.91738000
 H                 -0.69234400   -0.73836700    3.26160500
 C                 -2.68633100   -0.01703000    3.51313800
 H                 -2.89605600   -0.70861400    4.32515400
 C                 -3.68231100    0.86736700    3.06933400
 H                 -4.66291100    0.87785000    3.53423000
 C                 -3.39187100    1.72703100    2.03298000
 H                 -4.14255100    2.42741200    1.68513400
 C                  1.24589600    0.37116600    2.00051600
 C                  2.21032400   -0.51904700    1.47490100
 C                  3.35584300   -0.83348900    2.21218300
 H                  4.09577000   -1.50816100    1.79094000
 C                  3.55586700   -0.29324100    3.47951300
 H                  4.44553500   -0.54856200    4.04772000
 C                  2.60204300    0.57754400    4.00862400
 H                  2.74765000    1.00925500    4.99560200
 C                  1.46674300    0.91323900    3.27852800
 H                  0.73760400    1.60367900    3.69395300
 C                 -0.83169600    4.36020800   -2.54465100
 H                  0.19898400    4.11546000   -2.81963800
 H                 -1.02000000    5.38210100   -2.89326100
 H                 -1.50458900    3.68936600   -3.08253700
 C                 -0.08478300    5.21308600   -0.29750300
 H                  0.95444800    4.94118700   -0.50005300
 H                 -0.25257600    5.17787200    0.78444400
 H                 -0.22645100    6.24726700   -0.63143400
 C                  0.90844900   -2.76383800    0.12944000
 C                  0.52569400   -3.53774400   -0.97696000
 H                  0.78736900   -3.22157700   -1.98503000
 C                 -0.16900500   -4.73062900   -0.79356800
 H                 -0.45203500   -5.32745600   -1.65643900
 C                 -0.49539100   -5.15909000    0.49435600
 H                 -1.03588200   -6.09079700    0.63710200
 C                 -0.11801100   -4.39404200    1.59621600
 H                 -0.36015300   -4.72956600    2.60115800
 C                  0.58289800   -3.20059800    1.41733500
 H                  0.89024100   -2.61954900    2.28196400
 C                  3.40657900   -1.81565200   -0.91381600
 C                  4.01282500   -2.98723900   -0.43565400
 H                  3.55514100   -3.54511600    0.37694200
 C                  5.19025400   -3.45501700   -1.01410000
 H                  5.65257100   -4.36246000   -0.63523800
 C                  5.76770100   -2.76955900   -2.08376500
 H                  6.68151700   -3.14189000   -2.53850600
 C                  5.16269600   -1.61566800   -2.57796900
 H                  5.59937800   -1.08826200   -3.42175400
 C                  3.98602200   -1.14218700   -1.99698100
 H                  3.51085200   -0.25092800   -2.39787000
 C                 -3.15220300   -1.57352000   -0.51622100
 H                 -2.51828500   -2.46746000   -0.60919000
 H                 -2.85342100   -1.08988000    0.42383900
 C                 -5.40247100   -3.29049700   -1.81319200
 H                 -5.34473300   -2.74871300   -2.76439700
 H                 -6.42600800   -3.67039600   -1.71409700
 H                 -4.73284900   -4.15605000   -1.87873900
 C                 -5.08031300   -3.18966100    1.26737200
 H                 -4.38489000   -4.03683400    1.25574200
 H                 -6.09165100   -3.58972600    1.40324800
 H                 -4.84361900   -2.57288200    2.14185500
 C                 -6.14817100   -0.70857800   -0.27030200
 H                 -5.90172100   -0.03497000    0.55852500
 H                 -7.17962500   -1.05080200   -0.12717300
 H                 -6.12096000   -0.12768700   -1.19959800
 C                  0.44005200    0.57295900   -3.23305000
 H                  1.12199000   -0.23467800   -2.95969300
 H                  0.79918300    1.22366400   -4.02659700
 C                 -0.93702700    0.39706400   -3.04011000
 C                 -1.41658000   -0.33814100   -1.92983400
 H                 -0.75187100   -1.14783500   -1.59064400
 C                 -2.88937300   -0.63279700   -1.69745800
 H                 -3.44930000    0.30151400   -1.54865000
 H                 -3.30795000   -1.07866700   -2.61445800
 C                 -1.91785500    1.16298200   -3.88988200
 H                 -2.43777800    0.44781300   -4.54103100
 H                 -2.69276500    1.66177800   -3.29868100
 H                 -1.42185600    1.89293100   -4.53483900
 C                  4.23051800    3.03537200    1.86084900
 H                  3.41693600    3.48799700    2.42117500
 H                  5.18716500    2.95558400    2.36933900
 C                  4.06207500    2.59812300    0.59907900
 C                  2.75902100    2.80360600   -0.02493900
 H                  2.01813200    3.29617000    0.60368600
 C                  2.41741400    2.49017500   -1.29650100
 H                  3.11415800    2.03586100   -1.99377900
 H                  1.50174700    2.88324100   -1.74094600
 C                  5.17950700    1.98244600   -0.19477300
 H                  4.93346600    0.96173100   -0.50881200
 H                  5.38712300    2.56355400   -1.10235000
 H                  6.09967300    1.93943300    0.39358500
 Sc                 0.13888000    1.01576400   -0.86963800
102
Sc-TS2trans-re, 274.48i
 P                 -2.12315600    0.84138400   -0.12925100
 Si                 4.54085400    2.72557300   -0.85326400
 O                  3.53005300   -2.86196000    0.88754300
 N                  1.50065500   -2.65844700   -0.04838000
 N                 -0.12645400   -0.71041700    1.36738600
 C                  1.97329800   -4.04995100   -0.37214100
 C                  3.47351900   -3.90095200   -0.10070400
 H                  3.94148600   -4.79239600    0.31996200
 H                  4.03410300   -3.56814600   -0.98365900
 C                  2.39273300   -2.15327900    0.77752500
 C                  2.30510700   -0.99066700    1.62829900
 C                  1.06130600   -0.37893700    1.98665600
 C                  1.10835000    0.60980800    3.00253900
 H                  0.17935700    1.07917800    3.30384900
 C                  2.29330400    1.00437100    3.58879600
 H                  2.27602800    1.78205200    4.34816200
 C                  3.51432600    0.42398300    3.20776000
 H                  4.44567800    0.73725400    3.66859000
 C                  3.50648200   -0.56295000    2.24742500
 H                  4.43304000   -1.04609100    1.95873800
 C                 -1.32880300   -0.56151900    2.10224000
 C                 -2.42944600    0.11729000    1.53482800
 C                 -3.64856500    0.16641400    2.21885200
 H                 -4.50010500    0.66599100    1.76659600
 C                 -3.78132900   -0.42011800    3.47458100
 H                 -4.73128300   -0.37271300    3.99906900
 C                 -2.68707600   -1.06703300    4.05067800
 H                 -2.78078600   -1.52927300    5.02986600
 C                 -1.47666100   -1.14426100    3.37039800
 H                 -0.63275700   -1.66873900    3.81061300
 C                  1.70934600   -4.48183000   -1.80791900
 H                  0.64436100   -4.64483400   -1.99749500
 H                  2.21338900   -5.43571300   -2.00097200
 H                  2.09202300   -3.74951900   -2.52309800
 C                  1.34766000   -5.03350300    0.62598700
 H                  0.25714200   -5.04974100    0.54413400
 H                  1.60762200   -4.76653200    1.65581100
 H                  1.71233600   -6.04854700    0.43148700
 C                 -1.38752600    2.50786100    0.21672500
 C                 -0.97687500    3.28132600   -0.87887600
 H                 -1.07545400    2.89350700   -1.89139400
 C                 -0.47158300    4.56511200   -0.68607500
 H                 -0.16872300    5.16014700   -1.54357300
 C                 -0.36400100    5.08720900    0.60353700
 H                  0.02833900    6.08912100    0.75442800
 C                 -0.77220600    4.32448900    1.69608600
 H                 -0.70312400    4.73224000    2.70120300
 C                 -1.28548400    3.04095700    1.50561500
 H                 -1.62670500    2.46293800    2.35972200
 C                 -3.76619400    1.34492600   -0.81745500
 C                 -4.52623800    2.35925500   -0.21456300
 H                 -4.15935600    2.85529600    0.67996300
 C                 -5.74045300    2.75449700   -0.76947500
 H                 -6.32168600    3.53759800   -0.29021400
 C                 -6.20331300    2.15811100   -1.94347100
 H                 -7.14805200    2.47298900   -2.37792200
 C                 -5.44403700    1.16981600   -2.56528200
 H                 -5.79075300    0.71397800   -3.48872200
 C                 -4.23069400    0.76803000   -2.00606200
 H                 -3.64200500    0.00538000   -2.50883400
 C                  2.79812800    1.93091100   -0.83041700
 H                  2.09718000    2.70787800   -1.16740300
 H                  2.52273500    1.70976500    0.20933300
 C                  4.88310500    3.42006600   -2.58630900
 H                  4.88279000    2.63503900   -3.35172000
 H                  5.86507000    3.90618600   -2.61791400
 H                  4.13446700    4.16822900   -2.87188100
 C                  4.55389400    4.12931600    0.41912600
 H                  3.78096700    4.87336000    0.19515700
 H                  5.52112600    4.64459000    0.42519700
 H                  4.37008800    3.74831100    1.43012800
 C                  5.86841400    1.44004100   -0.41983100
 H                  5.69366900    1.00560800    0.57069400
 H                  6.86155100    1.90388500   -0.41000000
 H                  5.89620000    0.62328500   -1.15065700
 C                 -0.65183400   -0.90067600   -3.08195200
 H                 -1.34194600   -0.12055500   -2.75893100
 H                 -0.88988600   -1.25039200   -4.08296600
 C                  0.75077700   -0.60096100   -2.88334600
 C                  1.18425600    0.26273900   -1.89416800
 H                  0.44118700    0.93122600   -1.44301600
 C                  2.62912500    0.67728600   -1.69555400
 H                  3.21405600   -0.14780200   -1.26398900
 H                  3.06700800    0.85133400   -2.69011600
 C                  1.74829000   -1.31837300   -3.75963200
 H                  2.02437800   -0.66070800   -4.59518900
 H                  2.67307300   -1.56855400   -3.23223900
 H                  1.33038700   -2.23085900   -4.19495400
 C                 -2.74970600   -3.61195300    1.02716300
 H                 -1.80777300   -3.91559400    1.47792700
 H                 -3.63951500   -3.72873300    1.63765000
 C                 -2.81641700   -3.12149800   -0.22491100
 C                 -1.59678800   -3.05556700   -1.05753000
 H                 -0.82398600   -3.75786900   -0.73537200
 C                 -1.53639800   -2.68001700   -2.42718300
 H                 -2.46685300   -2.37925600   -2.90322500
 H                 -0.89916800   -3.26851800   -3.08247600
 C                 -4.13853400   -2.72814500   -0.82525400
 H                 -4.17207800   -1.66967300   -1.10462100
 H                 -4.35110300   -3.31143000   -1.73098200
 H                 -4.95137500   -2.90178700   -0.11528500
 Sc                -0.17849400   -1.34777200   -0.63041100
102
Sc-P2trans-re
 P                 -1.53640700   -1.10917200   -0.70159400
 Si                 6.34113600   -0.34481700   -1.17553200
 O                  1.08139600    4.15291600    0.59117600
 N                  0.20218000    2.30069100    1.48814300
 N                 -2.23263000    1.50053700    0.22258800
 C                  1.22703800    2.79564300    2.46929300
 C                  2.04525400    3.71618000    1.56343000
 H                  2.44230900    4.60010400    2.06480200
 H                  2.85043900    3.19018800    1.03528500
 C                  0.11158300    3.22572700    0.54849100
 C                 -0.89125600    3.41759900   -0.46888700
 C                 -2.06297500    2.60386500   -0.57651000
 C                 -3.00720000    2.96033300   -1.56843800
 H                 -3.89970800    2.35534800   -1.68140700
 C                 -2.80909800    4.04253800   -2.40416300
 H                 -3.56030600    4.27378600   -3.15518900
 C                 -1.65474200    4.83239300   -2.30387600
 H                 -1.50211400    5.67955400   -2.96461100
 C                 -0.71409900    4.51248300   -1.34911700
 H                  0.18389000    5.11161900   -1.25174700
 C                 -3.40926300    0.71837100    0.13635100
 C                 -3.27861300   -0.61469400   -0.31852200
 C                 -4.40613200   -1.44419300   -0.37639100
 H                 -4.31055800   -2.46612300   -0.73158400
 C                 -5.65189400   -0.95711100    0.00836400
 H                 -6.52537000   -1.60016600   -0.05210700
 C                 -5.77918700    0.35666300    0.47088800
 H                 -6.75124700    0.73067300    0.78067900
 C                 -4.66774700    1.18888400    0.54210000
 H                 -4.75685800    2.20887500    0.90592900
 C                  2.06695400    1.68207700    3.07895400
 H                  1.49373700    1.10791200    3.81530600
 H                  2.92045700    2.11164500    3.61573700
 H                  2.45266600    0.99722100    2.31718900
 C                  0.51659600    3.61365500    3.55576200
 H                 -0.21000800    3.00240800    4.09773800
 H                 -0.01636200    4.46637300    3.12190000
 H                  1.24684600    3.99561800    4.27826500
 C                 -1.16595500   -0.37312000   -2.34778800
 C                  0.11517400    0.13886800   -2.58574400
 H                  0.86656100    0.11842800   -1.79921400
 C                  0.43759900    0.67238000   -3.83325900
 H                  1.43438700    1.06614800   -4.01195500
 C                 -0.51972100    0.70210200   -4.84584600
 H                 -0.26967100    1.11925000   -5.81746200
 C                 -1.79991800    0.19768800   -4.61243900
 H                 -2.54688100    0.22081500   -5.40130100
 C                 -2.12482500   -0.33928900   -3.36898700
 H                 -3.12310500   -0.73160900   -3.19327200
 C                 -1.59563100   -2.92718700   -1.00998800
 C                 -1.07018600   -3.47731400   -2.18586400
 H                 -0.67024000   -2.83170500   -2.96155000
 C                 -1.06378800   -4.85953800   -2.37240700
 H                 -0.65541700   -5.27324500   -3.29039400
 C                 -1.58267000   -5.70485300   -1.39415500
 H                 -1.58073800   -6.78067400   -1.54535400
 C                 -2.10502300   -5.16444800   -0.21861500
 H                 -2.51359900   -5.81723200    0.54818100
 C                 -2.10360800   -3.78571700   -0.02326600
 H                 -2.51243900   -3.37572200    0.89587400
 C                  4.78946500   -1.33127700   -0.64328600
 H                  5.11470800   -2.30528900   -0.25265600
 H                  4.20734800   -1.55562400   -1.54955500
 C                  7.42734300    0.02445600    0.33605900
 H                  6.90724900    0.64709300    1.07342800
 H                  8.33468800    0.56075300    0.03503100
 H                  7.73981100   -0.89965700    0.83616200
 C                  7.30644200   -1.39323500   -2.42412200
 H                  7.63146800   -2.34030200   -1.97833100
 H                  8.20185600   -0.86455000   -2.77080700
 H                  6.69729500   -1.62882100   -3.30443000
 C                  5.80515700    1.28763100   -1.98829900
 H                  5.16603500    1.10529500   -2.86042300
 H                  6.67951800    1.85235400   -2.33205900
 H                  5.25340800    1.93082800   -1.29223900
 C                  1.11556600   -3.06433800    1.79062600
 H                  0.60533500   -2.98105800    0.82502900
 H                  1.45339600   -4.10868700    1.87376400
 C                  2.33444200   -2.16796500    1.79247700
 C                  2.65010400   -1.46814100    0.68519300
 H                  1.98197200   -1.58271900   -0.17322700
 C                  3.87940500   -0.64973600    0.39778000
 H                  3.57388000    0.33571300    0.01243300
 H                  4.44882300   -0.45435800    1.31341100
 C                  3.17434000   -2.21063700    3.04133200
 H                  3.45612800   -3.24640700    3.27431900
 H                  4.09474600   -1.62813900    2.96018200
 H                  2.62258300   -1.84025700    3.91617700
 C                 -1.88432900    0.45000800    3.53443600
 H                 -1.11678000    1.01322600    4.07358300
 H                 -2.89321400    0.79509400    3.75378700
 C                 -1.66348900   -0.96603600    3.40690000
 C                 -0.40824600   -1.41166500    3.02465100
 H                  0.40826000   -0.68001000    3.14701800
 C                  0.09443600   -2.82546500    2.91880600
 H                 -0.73713500   -3.52313300    2.77585200
 H                  0.54839200   -3.10627900    3.88196300
 C                 -2.86071600   -1.87640100    3.49864200
 H                 -2.69594400   -2.86370200    3.06184500
 H                 -3.10564300   -2.02215900    4.55848700
 H                 -3.74100600   -1.42376700    3.02961800
 Sc                -0.97100900    0.48595600    1.48977800
115
Sc-C3cis-re
P                  0.38675000    2.08783500   -0.07116500
 Si                -7.51956400   -0.08701600   -0.23563100
 O                  2.49543500   -1.83445000   -3.46798200
 N                  1.30489000   -1.95916800   -1.57408200
 N                  2.38407200   -0.16416600    0.46938200
 C                  0.45151400   -2.60074000   -2.63348200
 C                  1.47827200   -2.80106300   -3.75725300
 H                  1.94117100   -3.79550100   -3.74231900
 H                  1.08845300   -2.59314700   -4.75498200
 C                  2.38384700   -1.49779000   -2.17481800
 C                  3.46790400   -0.68077500   -1.66787000
 C                  3.42614700    0.01173500   -0.41662300
 C                  4.50997700    0.87177500   -0.12099400
 H                  4.49064200    1.42885200    0.80847100
 C                  5.58720400    1.00938400   -0.97687700
 H                  6.39957100    1.67673900   -0.70042800
 C                  5.64431600    0.29964100   -2.18365200
 H                  6.49513400    0.40123400   -2.84949100
 C                  4.58951100   -0.52207300   -2.51843300
 H                  4.60422600   -1.06166600   -3.45804800
 C                  2.25807900    0.74129100    1.57226200
 C                  1.40318700    1.86591800    1.47964700
 C                  1.28360100    2.70079300    2.59702300
 H                  0.62234500    3.56119300    2.54794300
 C                  1.99385100    2.44972000    3.77286000
 H                  1.88698700    3.12122300    4.62054300
 C                  2.83456300    1.34293800    3.85487200
 H                  3.38973600    1.13891300    4.76653900
 C                  2.96077500    0.49098200    2.75825900
 H                  3.61551500   -0.37575600    2.80465100
 C                 -0.64221000   -1.62242200   -3.07389300
 H                 -1.34497200   -1.41269100   -2.26505900
 H                 -1.21084700   -2.05163100   -3.90663600
 H                 -0.20497500   -0.67506400   -3.40539800
 C                 -0.13721500   -3.93791100   -2.19472300
 H                 -0.84277800   -3.82656000   -1.36588500
 H                  0.64342100   -4.64848800   -1.90273100
 H                 -0.69634100   -4.38482500   -3.02435400
 C                  1.54303000    3.02478200   -1.17872000
 C                  1.29001000    2.96335400   -2.55610300
 H                  0.46194100    2.36118900   -2.92454300
 C                  2.07937400    3.67677600   -3.45655800
 H                  1.86703400    3.62575500   -4.52129900
 C                  3.13945900    4.45345700   -2.99053700
 H                  3.75679300    5.00947800   -3.69108800
 C                  3.40463200    4.51592800   -1.62277900
 H                  4.22803900    5.12320100   -1.25516500
 C                  2.61181700    3.80691400   -0.72109500
 H                  2.82305300    3.86727400    0.34348700
 C                 -0.80894000    3.41443700    0.44849400
 C                 -0.56142500    4.78947600    0.34029400
 H                  0.38427200    5.14169000   -0.06149600
 C                 -1.52721800    5.71519300    0.73440100
 H                 -1.32204400    6.77850900    0.64077400
 C                 -2.75073600    5.28226000    1.24406800
 H                 -3.50134100    6.00620500    1.54970400
 C                 -3.01186800    3.91658100    1.34897500
 H                 -3.96747000    3.57087300    1.73464600
 C                 -2.05129400    2.99194500    0.94400300
 H                 -2.27556600    1.92881300    1.00411000
 C                 -6.16381700    0.12151200   -1.57289500
 H                 -6.13722200    1.19115200   -1.82505400
 H                 -6.50461200   -0.38552600   -2.48765200
 C                 -7.99364600   -1.90768600    0.00816500
 H                 -8.34790000   -2.35115300   -0.92986000
 H                 -8.80225600   -1.99825800    0.74311000
 H                 -7.14541800   -2.50232200    0.36309500
 C                 -6.90272900    0.64046300    1.40822900
 H                 -6.04072700    0.08640700    1.79824200
 H                 -7.69115600    0.59899500    2.16859300
 H                 -6.60933800    1.69056600    1.29171800
 C                 -9.04068200    0.88129100   -0.82505300
 H                 -8.81272200    1.94568300   -0.95469200
 H                 -9.86106300    0.80134800   -0.10244100
 H                 -9.40628000    0.49838800   -1.78503000
 C                 -3.12959400   -1.88666000    0.93731500
 H                 -3.64465000   -1.00412700    1.33425400
 H                 -3.03089300   -2.59006700    1.77337400
 C                 -3.91791400   -2.52794200   -0.18316100
 C                 -4.59340100   -1.82971200   -1.11162700
 H                 -5.11264000   -2.40005000   -1.88509300
 C                 -4.73277300   -0.33905600   -1.23671700
 H                 -4.06047000    0.00517800   -2.04078000
 H                 -4.38233000    0.16203600   -0.32532100
 C                 -3.89900000   -4.03488600   -0.20139200
 H                 -4.39336200   -4.44356000    0.69081200
 H                 -4.40617100   -4.44121300   -1.08184700
 H                 -2.87388400   -4.43433900   -0.19030900
 C                  0.02123500   -3.15697200    2.28789200
 H                 -0.55981500   -3.71049200    1.54741000
 H                  0.50099900   -3.78365000    3.03384200
 C                 -0.32648100   -1.84138500    2.62631600
 C                 -0.85212100   -0.96161700    1.66054800
 H                 -0.98609000    0.07672500    1.95353400
 C                 -1.70841800   -1.43419100    0.50980100
 H                 -1.79156200   -0.63126400   -0.23114900
 H                 -1.25259700   -2.29184200   -0.03048600
 C                  0.10660200   -1.28677500    3.96035200
 H                  0.29316700   -0.21067100    3.92268200
 H                 -0.70454900   -1.46020700    4.67956800
 H                  0.99882800   -1.78764900    4.34892800
 C                  4.06218400   -3.26112700    3.22254200
 H                  3.05601900   -3.57730500    3.48468200
 H                  4.75512700   -3.11711900    4.04680900
 C                  4.44140100   -3.05541800    1.95026300
 C                  3.52801500   -3.28060400    0.81353200
 H                  3.80821300   -2.78359400   -0.11665800
 C                  2.45867200   -4.10879300    0.80205400
 H                  2.20660400   -4.73717900    1.64885200
 H                  1.91098100   -4.29309200   -0.12025500
 C                  5.82790200   -2.59346300    1.58550900
 H                  6.32961700   -3.32777000    0.94257400
 H                  5.79464400   -1.64930100    1.02730300
 H                  6.44587700   -2.44576800    2.47511800
 Sc                 1.07611700   -1.71581100    0.60613000
115
Sc-TS3cis-re, 196.43i
 P                  0.08776200    2.12060300   -0.07570400
 Si                -7.08733100   -0.46373700   -0.33819900
 O                  2.91056400   -1.07797900   -3.32579300
 N                  1.76546800   -1.76025400   -1.52188200
 N                  2.19924800    0.01108700    0.74948800
 C                  1.10832800   -2.42241400   -2.69935300
 C                  2.19057300   -2.23463900   -3.77156300
 H                  2.89263800   -3.07699200   -3.82283500
 H                  1.79614700   -2.02515200   -4.76698300
 C                  2.69328900   -0.96082000   -2.00294100
 C                  3.51460000    0.01229300   -1.32491200
 C                  3.22119200    0.52467900   -0.01927900
 C                  4.04377300    1.57935000    0.45278900
 H                  3.82633100    2.00776000    1.42453000
 C                  5.11094500    2.05767400   -0.27957900
 H                  5.71971500    2.85743200    0.13410000
 C                  5.41920600    1.52346200   -1.54081600
 H                  6.26430900    1.89676100   -2.11028700
 C                  4.61914000    0.52624000   -2.05064100
 H                  4.82297200    0.11749300   -3.03384000
 C                  1.73082800    0.81242600    1.83669400
 C                  0.77684900    1.83983300    1.63889100
 C                  0.33882800    2.56445800    2.75641300
 H                 -0.39912200    3.34942000    2.61959400
 C                  0.81216400    2.29603300    4.04036300
 H                  0.45257700    2.87974300    4.88333700
 C                  1.75174900    1.28685300    4.22872600
 H                  2.14245300    1.07358100    5.22043800
 C                  2.20748300    0.55908000    3.13048000
 H                  2.96755600   -0.20503100    3.26154700
 C                 -0.15809000   -1.65219500   -3.09135000
 H                 -0.93197000   -1.70980200   -2.32331900
 H                 -0.57396000   -2.07329000   -4.01415600
 H                  0.06952300   -0.59590500   -3.26682500
 C                  0.81386000   -3.89822800   -2.45849400
 H                  0.07584900   -4.03821300   -1.66221300
 H                  1.71983600   -4.45599000   -2.20028800
 H                  0.39132400   -4.34681700   -3.36434100
 C                  1.24938400    3.40220400   -0.75418800
 C                  1.52768900    3.36025700   -2.12592000
 H                  1.09223100    2.57424200   -2.73909200
 C                  2.35455600    4.31885900   -2.71294000
 H                  2.55880800    4.27743900   -3.77967500
 C                  2.91613500    5.32622800   -1.93110400
 H                  3.55961200    6.07455200   -2.38640700
 C                  2.64897200    5.37389900   -0.56165000
 H                  3.08294600    6.16051800    0.05061900
 C                  1.82050700    4.41916900    0.02333500
 H                  1.61500800    4.46672200    1.08948800
 C                 -1.42232200    3.14361800    0.29470200
 C                 -1.61887500    4.42718100   -0.22883900
 H                 -0.83331700    4.90533300   -0.80582100
 C                 -2.81913600    5.10618100   -0.01254600
 H                 -2.95230600    6.10239500   -0.42654600
 C                 -3.83691400    4.51921400    0.73512700
 H                 -4.76706500    5.05355200    0.90871100
 C                 -3.65366700    3.23936400    1.26072900
 H                 -4.43917000    2.77287700    1.84974900
 C                 -2.46349900    2.55458100    1.03011900
 H                 -2.33724600    1.55549400    1.44338300
 C                 -5.71553400    0.23147300   -1.47978800
 H                 -5.77957700    1.32686700   -1.41891700
 H                 -5.98024000   -0.01903800   -2.51784800
 C                 -7.45306200   -2.28870400   -0.70908700
 H                 -7.75185200   -2.42744300   -1.75478400
 H                 -8.27504000   -2.65006000   -0.07978000
 H                 -6.57974100   -2.92156000   -0.51984400
 C                 -6.56963600   -0.27915200    1.48164400
 H                 -5.68182600   -0.87906600    1.71333700
 H                 -7.37490700   -0.61252000    2.14654200
 H                 -6.34929100    0.76621000    1.72793800
 C                 -8.65302700    0.55975300   -0.65436300
 H                 -8.49332600    1.61864500   -0.41978900
 H                 -9.48710300    0.20328400   -0.03891200
 H                 -8.96334700    0.49340500   -1.70371400
 C                 -2.61023000   -2.12362000    0.62689400
 H                 -3.11151700   -1.28653500    1.12452400
 H                 -2.64914800   -2.97104900    1.32400900
 C                 -3.30687500   -2.50373800   -0.65938500
 C                 -3.99988600   -1.64512300   -1.42715900
 H                 -4.44683300   -2.04909100   -2.33856300
 C                 -4.25729900   -0.18343200   -1.20762000
 H                 -3.60020800    0.38884100   -1.88277600
 H                 -3.96592400    0.11910200   -0.19510600
 C                 -3.19197900   -3.95871700   -1.03711000
 H                 -3.69870000   -4.59602800   -0.29899700
 H                 -3.63458500   -4.16345500   -2.01668600
 H                 -2.14619500   -4.29880400   -1.06835000
 C                  0.37526900   -4.01571800    1.70205100
 H                 -0.20793500   -4.22714400    0.80705000
 H                  0.49467900   -4.89381900    2.32832900
 C                  0.10305700   -2.79312800    2.39751100
 C                 -0.37818000   -1.66990100    1.73839000
 H                 -0.50003700   -0.75788700    2.31849900
 C                 -1.11677600   -1.72730900    0.42488400
 H                 -1.06001900   -0.75879100   -0.08390800
 H                 -0.67289600   -2.46203100   -0.26768200
 C                  0.43821000   -2.70805600    3.86862500
 H                  0.71230800   -1.69256800    4.16911500
 H                 -0.45235200   -2.99246400    4.44396300
 H                  1.23693300   -3.39692300    4.16238100
 C                  3.82904100   -2.53197800    2.34167400
 H                  3.01559900   -3.00172900    2.89160300
 H                  4.45454900   -1.84767100    2.90528400
 C                  4.17250800   -2.91545300    1.07943600
 C                  3.29937600   -3.79145500    0.31673900
 H                  3.45178800   -3.86352800   -0.75604700
 C                  2.40002200   -4.65768900    0.94507700
 H                  2.61146500   -4.95851900    1.96618300
 H                  1.89084400   -5.40403400    0.34312000
 C                  5.42006100   -2.39899500    0.41535400
 H                  6.17882700   -3.19230200    0.42977900
 H                  5.25215900   -2.13141400   -0.63168100
 H                  5.82882700   -1.52722700    0.93189300
 Sc                 1.74723700   -2.00970800    0.65734700
115
Sc-P3cis-re
 P                  0.12297700    1.96036000    0.16684200
 Si                -7.06084500   -0.01338800   -0.82333000
 O                  3.22792400   -1.49843300   -3.31793500
 N                  1.90057700   -1.66908600   -1.52221500
 N                  2.59872400    0.23145600    0.51041000
 C                  1.13817900   -2.29426800   -2.65296300
 C                  2.26848300   -2.50819100   -3.66566600
 H                  2.75047200   -3.48813200   -3.56429800
 H                  1.97176900   -2.34709600   -4.70339700
 C                  2.99753500   -1.14582000   -2.04330500
 C                  3.95007100   -0.23015500   -1.46776100
 C                  3.69867700    0.50520100   -0.26248500
 C                  4.63331700    1.51363000    0.07744000
 H                  4.45168200    2.11570900    0.95996100
 C                  5.77114200    1.73407800   -0.67312000
 H                  6.46701900    2.50886600   -0.36098300
 C                  6.04237700    0.97352400   -1.82113000
 H                  6.94542200    1.14211700   -2.39873000
 C                  5.12997200    0.01911000   -2.21204900
 H                  5.30134700   -0.55822000   -3.11350300
 C                  2.32918100    1.02301100    1.66442400
 C                  1.22894400    1.91304900    1.67059000
 C                  0.96686400    2.64356500    2.83763500
 H                  0.12759200    3.33222300    2.85710900
 C                  1.76911000    2.51275700    3.97130400
 H                  1.54878300    3.10075400    4.85817600
 C                  2.85297200    1.63639900    3.96028700
 H                  3.48584800    1.53160600    4.83747800
 C                  3.12562800    0.89330200    2.81435600
 H                  3.97759800    0.21889600    2.78529000
 C                  0.12306900   -1.27472700   -3.18191400
 H                 -0.58972700   -0.98907400   -2.40303200
 H                 -0.43954100   -1.70114800   -4.02018900
 H                  0.62793800   -0.36704100   -3.52794500
 C                  0.46103000   -3.60696800   -2.28263900
 H                 -0.37451900   -3.44932100   -1.59616900
 H                  1.16522500   -4.30886800   -1.82768900
 H                  0.04990000   -4.07511800   -3.18424000
 C                  1.09839800    2.98679800   -1.02624500
 C                  0.80576800    2.83489400   -2.38832600
 H                  0.04919700    2.11759400   -2.69898000
 C                  1.46536600    3.60382800   -3.34586800
 H                  1.22444700    3.48183100   -4.39870600
 C                  2.43183600    4.52857200   -2.95189400
 H                  2.94843700    5.12749700   -3.69707600
 C                  2.73204400    4.68518800   -1.59901900
 H                  3.48114800    5.40886800   -1.28801200
 C                  2.06919400    3.91992000   -0.64019500
 H                  2.30123900    4.05502400    0.41292600
 C                 -1.20045900    3.14185600    0.72350900
 C                 -1.16938100    4.52345700    0.49440900
 H                 -0.33027600    4.96838800   -0.03220700
 C                 -2.21493700    5.33615200    0.93248200
 H                 -2.17867400    6.40588000    0.74331600
 C                 -3.30010700    4.78349300    1.61107100
 H                 -4.11172400    5.42006100    1.95300300
 C                 -3.34378500    3.40875600    1.84258500
 H                 -4.18919100    2.96806400    2.36423400
 C                 -2.30670300    2.59517600    1.39066100
 H                 -2.36008800    1.52123400    1.55942600
 C                 -5.61590300   -0.02245500   -2.08224500
 H                 -5.48009200    1.01627700   -2.41474500
 H                 -5.94493100   -0.57498100   -2.97459700
 C                 -7.77105000   -1.75285400   -0.55839900
 H                 -8.11325700   -2.18898700   -1.50423000
 H                 -8.63276700   -1.71587600    0.11868300
 H                 -7.02868700   -2.43009600   -0.12273000
 C                 -6.45236500    0.68276000    0.83695800
 H                 -5.72002300    0.01339400    1.30346100
 H                 -7.28776200    0.79855500    1.53717300
 H                 -5.98478200    1.66574400    0.70709800
 C                 -8.41413500    1.11375800   -1.52759200
 H                 -8.05362200    2.14132100   -1.65346600
 H                 -9.28454000    1.14407000   -0.86198400
 H                 -8.75742100    0.75764400   -2.50593200
 C                 -2.93538000   -1.97878400    0.84955600
 H                 -3.20894100   -0.92151900    0.92811900
 H                 -3.16094300   -2.43758000    1.82193300
 C                 -3.72382900   -2.67132100   -0.23761700
 C                 -4.27286100   -2.03248900   -1.28508600
 H                 -4.81000100   -2.64797300   -2.01026600
 C                 -4.25229000   -0.56751600   -1.61589100
 H                 -3.52046100   -0.40810700   -2.42589600
 H                 -3.88572400    0.02490300   -0.76876300
 C                 -3.86433800   -4.16403300   -0.07735500
 H                 -4.41828400   -4.41069400    0.83903800
 H                 -4.39634700   -4.61380400   -0.92098600
 H                 -2.88975100   -4.66681000    0.00431500
 C                 -0.12603700   -3.56757100    3.03023200
 H                 -0.84470300   -4.05614200    2.36488000
 H                 -0.43911800   -3.79676300    4.05731300
 C                 -0.14114300   -2.07048500    2.85527200
 C                 -0.63184100   -1.44465600    1.75174200
 H                 -0.63902400   -0.35134700    1.76417200
 C                 -1.40219800   -2.07442500    0.62018400
 H                 -1.18159400   -1.55050600   -0.31963300
 H                 -1.12618200   -3.12608700    0.48502700
 C                  0.36887000   -1.27255300    4.02395300
 H                  0.46880100   -0.20771300    3.79913500
 H                 -0.34350400   -1.37820300    4.85415500
 H                  1.32926600   -1.64602800    4.39749900
 C                  3.58907700   -2.50414400    1.53708300
 H                  3.32818700   -2.23781200    2.56861900
 H                  4.59074600   -2.19683700    1.24644100
 C                  3.03146200   -3.68923700    0.98193800
 C                  1.78051300   -4.16611500    1.36431300
 H                  1.35510400   -4.95701600    0.74487700
 C                  1.27616300   -4.16043100    2.79714600
 H                  1.99843300   -3.66169600    3.45410000
 H                  1.25139300   -5.20690400    3.13418300
 C                  3.73533000   -4.30233500   -0.20522600
 H                  4.49290200   -4.99797900    0.17929700
 H                  3.06057900   -4.88255400   -0.84131900
 H                  4.26218100   -3.56124800   -0.81450200
 Sc                 1.71482100   -1.62393100    0.61681100
115
Sc-C3trans-si
 P                 -1.55467300    2.06499000   -0.00183000
 Si                 8.86447800    0.50323500   -0.00505500
 O                 -1.31436400   -4.70847900    0.54655100
 N                 -2.02406400   -2.85692100   -0.49673800
 N                 -1.97571600   -0.54029200    1.28304100
 C                 -2.58393500   -4.00071300   -1.28537300
 C                 -1.72997400   -5.16071800   -0.75378300
 H                 -2.27983000   -6.09430900   -0.62524900
 H                 -0.82948300   -5.33981800   -1.35397300
 C                 -1.42051000   -3.37010800    0.54957900
 C                 -0.85649700   -2.69851400    1.70180800
 C                 -1.19940600   -1.36136400    2.08365900
 C                 -0.65990400   -0.88826300    3.30683400
 H                 -0.89877400    0.12339100    3.61738200
 C                  0.17632800   -1.66198000    4.08714300
 H                  0.57803900   -1.24475800    5.00712600
 C                  0.52506300   -2.96415300    3.69681600
 H                  1.18816800   -3.56819600    4.30776000
 C                  0.00786700   -3.46512800    2.52213300
 H                  0.25253900   -4.47368300    2.20824600
 C                 -2.73516900    0.47328400    1.90844300
 C                 -2.72396600    1.78972500    1.39673100
 C                 -3.50629900    2.78430100    1.99610400
 H                 -3.47678300    3.79827900    1.60656600
 C                 -4.31816700    2.48889200    3.08679300
 H                 -4.92297000    3.26649900    3.54397800
 C                 -4.34145600    1.18540100    3.58876000
 H                 -4.97382200    0.94156200    4.43851100
 C                 -3.56310100    0.18985100    3.00896900
 H                 -3.58642800   -0.82205900    3.40414600
 C                 -2.42431000   -3.81737200   -2.78917200
 H                 -3.03772000   -2.98627500   -3.15310000
 H                 -2.76248200   -4.71908500   -3.31180600
 H                 -1.38078600   -3.63932200   -3.07043400
 C                 -4.05565800   -4.19283800   -0.91026700
 H                 -4.64330500   -3.30708000   -1.16573000
 H                 -4.16393100   -4.38362500    0.16298200
 H                 -4.47407800   -5.04805800   -1.45359400
 C                 -0.07862000    2.79085300    0.84458500
 C                  0.97648400    1.93652700    1.18821600
 H                  0.93517700    0.88441900    0.91905200
 C                  2.08009000    2.42417900    1.88783700
 H                  2.89400200    1.75228300    2.14636400
 C                  2.13874500    3.76933500    2.24650100
 H                  3.00062500    4.15238400    2.78595300
 C                  1.08755500    4.62436500    1.91312900
 H                  1.12736500    5.67294000    2.19562600
 C                 -0.01870900    4.14012100    1.21899800
 H                 -0.82938300    4.81724100    0.96544500
 C                 -2.24936000    3.44309600   -1.01339400
 C                 -1.37558300    4.25969800   -1.74925300
 H                 -0.30084900    4.15566000   -1.62907900
 C                 -1.87380300    5.22370800   -2.62287200
 H                 -1.18274500    5.85355900   -3.17654400
 C                 -3.24999700    5.38359000   -2.78301300
 H                 -3.63686400    6.13755000   -3.46277100
 C                 -4.12580600    4.57411200   -2.06242000
 H                 -5.19982500    4.69525500   -2.17528300
 C                 -3.63169500    3.60884700   -1.18517400
 H                 -4.33238100    2.99658800   -0.62514700
 C                  7.06670500    0.27874400   -0.61692600
 H                  6.89281400    0.99860700   -1.43067900
 H                  6.38596000    0.57620300    0.19389800
 C                 10.08093000    0.11098500   -1.40771500
 H                  9.99719000   -0.93064300   -1.73842000
 H                 11.11465000    0.27006800   -1.07911100
 H                  9.90668900    0.75503300   -2.27762100
 C                  9.08419300    2.30695000    0.54395300
 H                  8.89636100    3.00051200   -0.28400700
 H                 10.10489400    2.48518500    0.90174600
 H                  8.39681000    2.56235400    1.35899400
 C                  9.19093600   -0.65243900    1.46611900
 H                  8.49783000   -0.45276100    2.29193200
 H                 10.20951600   -0.51466000    1.84720300
 H                  9.08480400   -1.70663000    1.18483800
 C                  2.91716800   -1.89449400   -1.81237200
 H                  3.00216100   -1.37033500   -2.77243500
 H                  2.53737900   -2.90281300   -2.04191300
 C                  4.27813100   -1.99841100   -1.15966200
 C                  5.28712000   -1.22616600   -1.59512600
 H                  5.06960600   -0.54968400   -2.42613600
 C                  6.70059900   -1.13912000   -1.09633500
 H                  6.88024400   -1.86127700   -0.29254900
 H                  7.37642600   -1.42540000   -1.91626900
 C                  4.38642700   -3.00751400   -0.04701800
 H                  4.18885200   -4.02051400   -0.42554800
 H                  5.37169200   -3.01896200    0.42429300
 H                  3.64716300   -2.82035400    0.74354900
 C                 -1.19397900   -0.21198000   -3.09074500
 H                 -1.55380800   -1.20999800   -3.35638300
 H                 -1.58791400    0.59037000   -3.70822900
 C                  0.07015700   -0.08912600   -2.49392100
 C                  0.50889300   -1.10032200   -1.61007700
 H                  0.10083700   -2.09582800   -1.83874000
 C                  1.86474600   -1.16291600   -0.94612000
 H                  1.77771500   -1.67478000    0.02153100
 H                  2.23896900   -0.15624000   -0.72894200
 C                  0.81128300    1.21720500   -2.61622300
 H                  1.23314300    1.56320900   -1.66819700
 H                  1.64986700    1.07998700   -3.31109600
 H                  0.16867000    2.00136700   -3.02493300
 C                 -6.73949800   -1.44554700   -1.72301800
 H                 -6.55102800   -1.04297600   -2.71454700
 H                 -7.58331400   -2.12328000   -1.62399200
 C                 -6.00388700   -1.08736400   -0.65683900
 C                 -4.90043500   -0.12461600   -0.79539300
 H                 -4.74596500    0.52732300    0.06566900
 C                 -4.10167300    0.04490500   -1.87199300
 H                 -4.20593500   -0.56310300   -2.76865900
 H                 -3.45610600    0.91973400   -1.95547700
 C                 -6.31749300   -1.55450400    0.74006300
 H                 -5.46057000   -2.07266100    1.18711800
 H                 -6.54533500   -0.70141400    1.39153200
 H                 -7.17571400   -2.23164500    0.75206400
 Sc                -1.65525900   -0.70072200   -0.79043000
115
Sc-TS3trans-si, 212.72i
 P                 -1.56428200    2.03386000    0.03507200
 Si                 8.36262000    0.62121000   -0.05820200
 O                 -0.93910200   -4.68499800    0.83621200
 N                 -1.98565300   -2.97436700   -0.17021300
 N                 -1.85520100   -0.55311500    1.41556900
 C                 -2.57006600   -4.22468700   -0.76584300
 C                 -1.51929200   -5.25865300   -0.34616800
 H                 -1.93593600   -6.23116300   -0.07947600
 H                 -0.72240500   -5.38857400   -1.08969600
 C                 -1.17292600   -3.36294400    0.78668000
 C                 -0.50881900   -2.57795200    1.80187400
 C                 -0.90950400   -1.24841800    2.14595900
 C                 -0.25707700   -0.65179300    3.25561900
 H                 -0.53629800    0.35750000    3.53771700
 C                  0.73575600   -1.30516600    3.95842300
 H                  1.21782500   -0.79601900    4.78921100
 C                  1.13680100   -2.60272000    3.60386500
 H                  1.91963000   -3.11256400    4.15623400
 C                  0.51290600   -3.22196400    2.54291500
 H                  0.79217900   -4.23133000    2.26251200
 C                 -2.55573500    0.48240400    2.08380400
 C                 -2.57134200    1.79283300    1.56174400
 C                 -3.26666000    2.80563700    2.23466200
 H                 -3.25571100    3.81866500    1.84184700
 C                 -3.96628900    2.52910500    3.40469800
 H                 -4.50336200    3.32116200    3.91839400
 C                 -3.96930700    1.22772100    3.91275000
 H                 -4.51898800    0.99995500    4.82216800
 C                 -3.27303600    0.21600700    3.26206800
 H                 -3.27113300   -0.79457000    3.66176500
 C                 -2.72040500   -4.14835800   -2.27886300
 H                 -3.46845100   -3.39991100   -2.55845500
 H                 -3.06708500   -5.11255700   -2.66726100
 H                 -1.76808600   -3.91755400   -2.76994700
 C                 -3.91085200   -4.51811500   -0.08604200
 H                 -4.62074800   -3.71116700   -0.27681900
 H                 -3.78316300   -4.62917100    0.99617600
 H                 -4.33534100   -5.44923100   -0.47919200
 C                  0.00495100    2.76140200    0.69344000
 C                  1.08819400    1.90585800    0.92632500
 H                  1.00529200    0.84923900    0.69002600
 C                  2.27024800    2.39653100    1.48061400
 H                  3.10439100    1.72215000    1.65411400
 C                  2.37940300    3.74704600    1.80497400
 H                  3.30131800    4.13249800    2.23174000
 C                  1.30070000    4.60429200    1.58333900
 H                  1.37922400    5.65705300    1.84110400
 C                  0.11753600    4.11677200    1.03357500
 H                 -0.71360600    4.79561800    0.86580700
 C                 -2.35751100    3.42124000   -0.89329000
 C                 -1.56858600    4.20561100   -1.75162500
 H                 -0.48986300    4.07449300   -1.77207800
 C                 -2.15217400    5.17486700   -2.56471700
 H                 -1.52392300    5.78019800   -3.21264300
 C                 -3.53271400    5.37200200   -2.54310500
 H                 -3.98642400    6.13030000   -3.17503700
 C                 -4.32598000    4.59363700   -1.70240200
 H                 -5.40209100    4.74229900   -1.67473400
 C                 -3.74609900    3.62363900   -0.88485700
 H                 -4.38377400    3.03538300   -0.23180700
 C                  6.58613400    0.32707700   -0.70495800
 H                  6.35250300    1.11861500   -1.43248000
 H                  5.88703100    0.47493900    0.13104000
 C                  9.59825900    0.54162700   -1.49549800
 H                  9.59012300   -0.43927500   -1.98436800
 H                 10.61854300    0.72342600   -1.13825100
 H                  9.37271700    1.29844900   -2.25583200
 C                  8.41955200    2.34240600    0.74071800
 H                  8.16791100    3.12611600    0.01664000
 H                  9.42053600    2.55994700    1.13096600
 H                  7.71416800    2.41703500    1.57676900
 C                  8.79809900   -0.69511700    1.23901400
 H                  8.08105700   -0.69024700    2.06850900
 H                  9.79303900   -0.50891500    1.65983000
 H                  8.80729400   -1.70238500    0.80685800
 C                  2.58035700   -1.95941900   -2.06095200
 H                  2.64166400   -1.49080600   -3.05062400
 H                  2.19763700   -2.97911800   -2.21982000
 C                  3.95148600   -2.01984000   -1.42307100
 C                  4.92243000   -1.19471700   -1.84745200
 H                  4.67140900   -0.50983900   -2.66191000
 C                  6.32888400   -1.05339800   -1.34101200
 H                  6.56839700   -1.84409900   -0.62181800
 H                  7.01831100   -1.19429900   -2.18625900
 C                  4.10596400   -3.04101900   -0.32730300
 H                  3.98790200   -4.05785200   -0.72779800
 H                  5.07866000   -2.99193500    0.16696900
 H                  3.33812900   -2.91956800    0.44901900
 C                 -1.74119000   -0.53870800   -3.15407100
 H                 -2.01714200   -1.59000100   -3.27699800
 H                 -1.99826600    0.04712500   -4.03107600
 C                 -0.42481300   -0.28777100   -2.62442600
 C                  0.17332900   -1.22045400   -1.79320700
 H                 -0.25300800   -2.22833900   -1.83135200
 C                  1.55697200   -1.17002100   -1.20627500
 H                  1.54043300   -1.59146700   -0.19260700
 H                  1.91310400   -0.13975100   -1.11369400
 C                  0.20629000    1.04439500   -2.93911600
 H                  0.86657200    1.40439900   -2.14666800
 H                  0.81049200    0.94232300   -3.85052200
 H                 -0.55069000    1.80923600   -3.13500100
 C                 -5.63827800   -1.85784700   -1.96985200
 H                 -5.28264700   -1.77795700   -2.99406400
 H                 -6.44202100   -2.56840000   -1.80032900
 C                 -5.16528700   -1.09466900   -0.96611700
 C                 -4.11805300   -0.06600000   -1.13384200
 H                 -4.06228300    0.65826800   -0.31661900
 C                 -3.58813400    0.33396900   -2.37338100
 H                 -4.03521000   -0.07107500   -3.27632900
 H                 -3.22272100    1.35061100   -2.47713000
 C                 -5.73667600   -1.19844700    0.42562100
 H                 -4.95749700   -1.42937600    1.16286700
 H                 -6.18481800   -0.24398600    0.73034500
 H                 -6.51152300   -1.96754500    0.48752900
 Sc                -1.98150600   -0.80746300   -0.66177700
115
Sc-P3trans-si
 P                  3.45072400    1.40076100   -0.56357100
 Si               -11.68230300    0.30275700   -1.24244600
 O                  1.98718500   -4.35175400   -0.88489800
 N                  1.64220000   -2.33861900    0.03136700
 N                  4.15223500   -1.05588700    0.78204000
 C                  0.28197800   -2.82414800   -0.37115700
 C                  0.56737000   -4.29464100   -0.72186000
 H                  0.29358100   -4.98255600    0.08606600
 H                  0.10414100   -4.62462300   -1.65415200
 C                  2.52032100   -3.24909900   -0.34101200
 C                  3.96866400   -3.24873300   -0.28274600
 C                  4.75081200   -2.16700200    0.22772700
 C                  6.15539200   -2.27674700    0.10969900
 H                  6.77544700   -1.45340600    0.44418700
 C                  6.75960200   -3.40056700   -0.42337600
 H                  7.84404500   -3.43541000   -0.49034800
 C                  5.99376600   -4.48205200   -0.87332100
 H                  6.46679200   -5.37041000   -1.27892400
 C                  4.61924500   -4.39114000   -0.80681400
 H                  4.01028400   -5.20906100   -1.17227300
 C                  4.94176900    0.00820100    1.29014800
 C                  4.77475200    1.29463200    0.72319300
 C                  5.52493700    2.37272600    1.21014500
 H                  5.41149900    3.35560800    0.76261200
 C                  6.42743500    2.18739700    2.25342100
 H                  7.01835400    3.02504300    2.61277200
 C                  6.56769800    0.92593300    2.83819400
 H                  7.25770900    0.78400600    3.66551600
 C                  5.82782200   -0.15314700    2.36797100
 H                  5.93470300   -1.13595600    2.81911400
 C                 -0.18420300   -2.03775500   -1.60052500
 H                 -0.26863200   -0.96802000   -1.37722900
 H                 -1.17208200   -2.38383600   -1.92492400
 H                  0.51538500   -2.16320400   -2.43413800
 C                 -0.73982500   -2.74686000    0.76093000
 H                 -1.06786100   -1.72305100    0.96475100
 H                 -0.34163800   -3.18771900    1.68047500
 H                 -1.63757700   -3.30833100    0.47643000
 C                  4.21719100    0.76903900   -2.11390200
 C                  3.41338000    0.07584700   -3.02759900
 H                  2.36187400   -0.09599200   -2.80688100
 C                  3.95330200   -0.38881600   -4.22645600
 H                  3.32358600   -0.92141300   -4.93397000
 C                  5.30012100   -0.17123200   -4.51339800
 H                  5.72247700   -0.53635300   -5.44547800
 C                  6.10602800    0.51523900   -3.60443500
 H                  7.15552700    0.68634500   -3.82787800
 C                  5.56871100    0.98777900   -2.40916400
 H                  6.20071500    1.52468900   -1.70695200
 C                  3.15532000    3.19396300   -0.88843200
 C                  3.03891900    3.65107200   -2.20830200
 H                  3.20030400    2.97122100   -3.03938300
 C                  2.72404500    4.98438500   -2.46692200
 H                  2.64097200    5.32403000   -3.49568300
 C                  2.52564300    5.87792700   -1.41648600
 H                  2.28549200    6.91745200   -1.62124100
 C                  2.64183900    5.43237200   -0.10006900
 H                  2.49658400    6.12346300    0.72589100
 C                  2.94749400    4.09925600    0.16401500
 H                  3.04573900    3.77378500    1.19498400
 C                 -9.91311800    0.55415200   -0.56517500
 H                 -9.75129500    1.63424100   -0.43161400
 H                 -9.19784400    0.23951100   -1.33861400
 C                -12.95600200    0.91256800    0.02615300
 H                -12.89854600    0.34666700    0.96309800
 H                -13.97455500    0.80226800   -0.36404100
 H                -12.80412700    1.97203800    0.26361000
 C                -11.85383700    1.30256700   -2.84719100
 H                -11.69113300    2.37192600   -2.66871300
 H                -12.85536800    1.18563800   -3.27734200
 H                -11.12763300    0.97399400   -3.59991400
 C                -11.98014000   -1.53682800   -1.60923100
 H                -11.24126900   -1.92579800   -2.31979600
 H                -12.97372400   -1.68751500   -2.04734700
 H                -11.92593200   -2.14554400   -0.69933700
 C                 -5.87571500   -0.24261600    1.99335500
 H                 -5.96992800    0.81612800    2.26299100
 H                 -5.60227200   -0.77646700    2.91737500
 C                 -7.20288700   -0.76124700    1.48465900
 C                 -8.20857500    0.09709700    1.24928700
 H                 -8.00963600    1.15581700    1.43506400
 C                 -9.59797700   -0.18140400    0.75198500
 H                 -9.76274600   -1.25700100    0.62470800
 H                -10.31210100    0.14474100    1.52320500
 C                 -7.29070200   -2.25384500    1.30323600
 H                 -7.05016400   -2.77260400    2.24183200
 H                 -8.28171000   -2.58626200    0.98664000
 H                 -6.57239900   -2.61409600    0.55390000
 C                 -1.37356000    1.43281900    1.92677000
 H                 -1.35061100    0.86239800    2.86248200
 H                 -1.38161400    2.49605800    2.20786500
 C                 -2.62192000    1.09589000    1.14312200
 C                 -3.41524700    0.09381900    1.56121600
 H                 -3.11167600   -0.42855600    2.47291800
 C                 -4.71316000   -0.38913300    0.98609400
 H                 -4.60670900   -1.45027900    0.71695000
 H                 -4.97245000    0.13845400    0.06227100
 C                 -2.89834300    1.96782500   -0.05349400
 H                 -3.85280100    1.73997500   -0.53267500
 H                 -2.91707500    3.02636900    0.23965800
 H                 -2.11741200    1.87231800   -0.82067600
 C                  1.34119000   -0.68637700    3.12195300
 H                  0.36060600   -1.04441800    2.80299900
 H                  1.79790600   -1.28833300    3.90420100
 C                  1.62792300    0.69846100    3.06063100
 C                  1.18069100    1.48272900    1.99357500
 H                  1.50943700    2.51658600    1.95716600
 C                 -0.04693800    1.18157500    1.16711400
 H                 -0.01518900    1.78520000    0.25249300
 H                 -0.09516800    0.12326300    0.82023400
 C                  2.66273800    1.26399300    4.00362900
 H                  3.16373800    2.14747900    3.59723200
 H                  2.16218900    1.55870300    4.93476600
 H                  3.42308600    0.52206300    4.26641200
 Sc                 2.21323200   -0.45576000    0.98842300








