Cartesian coordinates (in Bohr units) of the structures considered in the
article. For each structure also the SCF energy (i.e. the energy of the 
reference determinant) and the RI-CC2 energy of the actual state is given.
The energies are given in Hartree units and correspond to the TZVPP basis
(Refs. 46 and 47 in the text) and (for RI-CC2) the appropriate set of 
auxiliary basis functions (from Ref. 47).

Ground state (Cs - minimum)
---------------------------

SCF Energy      -455.6780009977 
RI-CC2 energy   -457.5395556620

Coodinates

    0.11538469263700      8.30771007205314      0.00000000000000      n
    0.05984724160028      6.07563959395878      0.00000000000000      c
   -0.00843153926771      3.38004191469007      0.00000000000000      c
   -0.03200976350407      2.03179298155819      2.27979964732051      c
   -0.03200976350407      2.03179298155819     -2.27979964732051      c
   -0.09034454292858     -0.58897854613137      2.28511606532163      c
   -0.09034454292858     -0.58897854613137     -2.28511606532163      c
   -0.15343397564772     -1.97203939460090      0.00000000000000      c
   -0.09081873233873     -1.55707197920396      4.08053170417185      h
   -0.09081873233873     -1.55707197920396     -4.08053170417185      h
    0.00903611577116      3.04823293113548      4.05358847591640      h
    0.00903611577116      3.04823293113548     -4.05358847591640      h
   -0.28838618608155     -4.57109452155901      0.00000000000000      n
    0.20242748539543     -5.90761271840173     -2.34174604882937      c
    0.20242748539543     -5.90761271840173      2.34174604882937      c
    0.00195869587801     -7.92208933772146      2.00006702571124      h
   -1.16783891451647     -5.37379526212860      3.78176850625327      h
    2.10334052142751     -5.54206108582600      3.07670087647016      h
    0.00195869587801     -7.92208933772146     -2.00006702571124      h
   -1.16783891451647     -5.37379526212860     -3.78176850625327      h
    2.10334052142751     -5.54206108582600     -3.07670087647016      h


LE state (C2 - minimum)
-----------------------

SCF energy       -455.6590287298
RI-CC2 energy    -457.3873536371

Coordinates

    0.00000000000000      0.00000000000000      8.29413685343132      n
    0.00000000000000      0.00000000000000      6.05882023789268      c
    0.00000000000000      0.00000000000000      3.36419730062654      c
    0.23232139460113     -2.33641183973892      2.09295612428817      c
   -0.23232139460113      2.33641183973892      2.09295612428817      c
    0.24119448324951     -2.34418111732613     -0.61998356409510      c
   -0.24119448324951      2.34418111732613     -0.61998356409510      c
    0.00000000000000      0.00000000000000     -1.88725068200603      c
    0.84232196991122     -4.01581795814290     -1.62902129554093      h
   -0.84232196991122      4.01581795814290     -1.62902129554093      h
    0.44928595612041     -4.06242829964876      3.16030971218144      h
   -0.44928595612041      4.06242829964876      3.16030971218144      h
    0.00000000000000      0.00000000000000     -4.50971832069160      n
    0.51434400639933      2.26095023163216     -5.97575413071197      c
   -0.51434400639933     -2.26095023163216     -5.97575413071197      c
   -1.76084597711455     -1.74828067097132     -7.53417733160974      h
   -1.43022190436392     -3.65096503028957     -4.78043631350179      h
    1.24126000009883     -3.01645452157025     -6.75354165231784      h
    1.76084597711455      1.74828067097132     -7.53417733160974      h
   -1.24126000009883      3.01645452157025     -6.75354165231784      h
    1.43022190436392      3.65096503028957     -4.78043631350179      h


ICT-State (C2v - saddlepoint)
-----------------------------

SCF energy     -455.6469023871
RI-CC2 energy  -457.3868148120

Coordinates

    0.00000000000000      0.00000000000000      8.31032758526753      n
    0.00000000000000      0.00000000000000      6.05879613966002      c
    0.00000000000000      0.00000000000000      3.40375847831660      c
    0.00000000000000     -2.33471753963811      2.01255166703900      c
    0.00000000000000      2.33471753963811      2.01255166703900      c
    0.00000000000000     -2.35307516689895     -0.58198755619613      c
    0.00000000000000      2.35307516689895     -0.58198755619613      c
    0.00000000000000      0.00000000000000     -1.90890726609072      c
    0.00000000000000     -4.12367864795395     -1.61488855129093      h
    0.00000000000000      4.12367864795395     -1.61488855129093      h
    0.00000000000000     -4.10770334924633      3.03478804017873      h
    0.00000000000000      4.10770334924633      3.03478804017873      h
    0.00000000000000      0.00000000000000     -4.59207716982958      n
    2.39287884547857      0.00000000000000     -5.93471573405263      c
   -2.39287884547857      0.00000000000000     -5.93471573405263      c
   -2.11489062861825      0.00000000000000     -7.96902976974641      h
   -3.44051107390782      1.66252111502252     -5.30910499516186      h
   -3.44051107390782     -1.66252111502252     -5.30910499516186      h
    2.11489062861825      0.00000000000000     -7.96902976974641      h
    3.44051107390782      1.66252111502252     -5.30910499516186      h
    3.44051107390782     -1.66252111502252     -5.30910499516186      h


ICT state (Cs - minimum)
------------------------

SCF energy      -455.6129662440
RI-CC2 energy   -457.3904307015 

Coordinates

   -0.40785616700868     -8.21666041836319      0.00000000000000      n
   -0.16212477884404     -5.98318893093488      0.00000000000000      c
    0.12866265404206     -3.33622571477252      0.00000000000000      c
    0.22611286836233     -1.94941618021492     -2.31722945781106      c
    0.22611286836233     -1.94941618021492      2.31722945781106      c
    0.51523761258819      0.62879760661691     -2.33450430930244      c
    0.51523761258819      0.62879760661691      2.33450430930244      c
    0.94046077189447      1.98742808117697      0.00000000000000      c
    0.56967603024486      1.64325268893265     -4.11518181732825      h
    0.56967603024486      1.64325268893265      4.11518181732825      h
    0.09808393687196     -2.96646885700699     -4.08980636649177      h
    0.09808393687196     -2.96646885700699      4.08980636649177      h
   -0.16465993779077      4.48047887062832      0.00000000000000      n
    1.46713595149834      6.67013736415048      0.00000000000000      c
   -2.89139234061970      4.83543767776597      0.00000000000000      c
   -3.42014301593381      5.91509339777604      1.67764749589272      h
   -3.77425329380717      2.98396838914536      0.00000000000000      h
   -3.42014301593381      5.91509339777604     -1.67764749589272      h
    0.36832900786101      8.40644587490246      0.00000000000000      h
    2.68097591231107      6.54192463906134      1.66145016285907      h
    2.68097591231107      6.54192463906134     -1.66145016285907      h