Cartesian Co-ordinates of Optimised CASSCF Structures in System 1


HT

6        -.016175    -.002190    -.017567
6        -.028873     .013238    1.448670
6        1.008592     .065796    2.322290
6       -1.230673    -.116949    2.266156
6        -.835079    -.120674    3.556730
8         .539821    -.009628    3.618281
6         .782346     .671219    -.867425
6        1.808431    1.676481    -.572755
6        1.807620    2.667401     .354821
6        3.044696    1.842114   -1.330231
6        3.695907    2.899897    -.801925
8        2.954579    3.426147     .237286
1        -.743637    -.660548    -.456687
1        2.060372     .141361    2.203815
1       -2.231178    -.187303    1.904180
1       -1.347179    -.186785    4.484262
1         .654175     .467778   -1.915110
1        1.122458    2.960470    1.110233
1        3.369350    1.232376   -2.142517
1        4.618312    3.379555   -1.016468

CHD

6        -.031534    -.031429    -.053396
6        -.010042    -.059021    1.293080
6        1.303533    -.067892    2.073028
6       -1.057649     .062619    2.303240
6        -.469312     .330360    3.480304
8         .921689     .388805    3.393158
6        1.246763     .038363    -.779858
6        2.350078     .427083    -.112216
6        2.292937     .839509    1.357670
6        3.769046     .425235    -.457559
6        4.471744     .571242     .677417
8        3.662622     .699907    1.806502
1        -.953019    -.031223    -.601213
1        1.717289   -1.063382    2.164734
1       -2.107458     .005139    2.123591
1        -.874315     .517366    4.445805
1        1.285328    -.245190   -1.812980
1        1.999329    1.873599    1.480539
1        4.173741     .276432   -1.433148
1        5.519011     .590435     .861921

TS0

6        -.146461    -.031826    -.125131
6         .036524    -.086803    1.275724
6        1.206942    -.652828    1.919449
6        -.723810     .562100    2.317587
6        -.053355     .401951    3.482113
8        1.098481    -.350736    3.290399
6         .923476    -.253139   -1.007075
6        2.262458    -.229081    -.553795
6        2.674730     .304840     .730580
6        3.421805    -.886225   -1.109433
6        4.435699    -.760195    -.222075
8        4.035366    -.022736     .885130
1       -1.121816     .183764    -.515515
1        1.581719   -1.635957    1.740143
1       -1.628594    1.110369    2.181368
1        -.224532     .752892    4.469923
1         .727336    -.445014   -2.043854
1        2.441932    1.285122    1.082718
1        3.455681   -1.416923   -2.034098
1        5.432047   -1.127911    -.204601

HT*

6        -.227941     .051561    -.210358
6        -.035549     .153729    1.180082
6        1.174361     .575504    1.864102
6       -1.026164    -.042925    2.211281
6        -.444869     .230142    3.403939
8         .868360     .583385    3.255091
6         .754729     .536129   -1.107957
6        1.679249    1.501121    -.715708
6        1.519738    2.272380     .500858
6        3.026277    1.781212   -1.181416
6        3.599946    2.633779    -.309799
8        2.677912    2.983658     .697758
1       -1.111734    -.424124    -.583241
1        2.146655     .181783    1.662916
1       -2.041520    -.327035    2.052562
1        -.830295     .240637    4.394819
1         .789556     .150412   -2.110271
1         .634633    2.772520     .818351
1        3.493423    1.348383   -2.036987
1        4.559649    3.078913    -.228331

C2-HT*

6        -.002479    -.036923    -.009176
6        -.011409    -.060614    1.390373
6        1.176734    -.094269    2.227637
6       -1.127087     .106069    2.297134
6        -.634741     .184935    3.553705
8         .746600     .041718    3.553017
6        1.194027     .200352    -.739843
6        2.294109     .836988    -.153630
6        2.268948    1.524955    1.126907
6        3.681751     .821653    -.564836
6        4.409076    1.427912     .400017
8        3.588352    1.887769    1.421833
1        -.918692    -.207620    -.539974
1        1.997520    -.765240    2.113158
1       -2.151343     .197208    2.014292
1       -1.086929     .351395    4.500203
1        1.255414    -.109522   -1.764825
1        1.549985    2.253368    1.426029
1        4.063652     .368627   -1.451587
1        5.450651    1.591848     .527546

CHD*

6        -.002314    -.114147    -.024730
6         .015363    -.095056    1.407368
6        1.340159    -.106229    2.150901
6        -.991484     .101096    2.332789
6        -.401631     .265807    3.624032
8         .984251     .248330    3.499703
6        1.187147     .127453    -.732373
6        2.370326     .495057    -.013930
6        2.276519     .902126    1.446762
6        3.708150     .406550    -.346983
6        4.489915     .683717     .817388
8        3.640961     .872093    1.903850
1        -.922004    -.283747    -.546907
1        1.816781   -1.075391    2.165285
1       -2.036745     .171014    2.127492
1        -.796630     .646826    4.533796
1        1.220952     .011598   -1.796649
1        1.888248    1.899722    1.590674
1        4.108213     .129549   -1.297153
1        5.513711     .501060    1.035316

TS1

6        -.120643    -.050282    -.097650
6        -.071774    -.139878    1.335582
6        -.515909   -1.327418    2.058291
6         .584384     .689785    2.269745
6         .538578     .063523    3.498704
8        -.139873   -1.113869    3.410038
6        -.196605   -1.242893    -.830802
6        -.109661   -2.520364    -.200909
6         .374783   -2.648583    1.176165
6        -.890121   -3.694212    -.457661
6        -.832244   -4.504401     .634387
8        -.002894   -3.925400    1.605299
1         .030357     .891143    -.582510
1        -1.522009   -1.689852    1.994039
1        1.075138    1.611787    2.056221
1         .961364     .308679    4.442000
1        -.313508   -1.192154   -1.896865
1        1.388387   -2.430694    1.453993
1       -1.455175   -3.885216   -1.342973
1       -1.250686   -5.448523     .878204

CI1

6        -.044543     .005683     .058682
6        -.046246     .079250    1.523441
6        1.249079     .021343    2.324943
6       -1.054790     .518730    2.402027
6        -.516489     .699224    3.650638
8         .849444     .424840    3.657076
6         .829281    1.087119    -.442038
6        2.154218     .918239     .180726
6        2.296487     .983566    1.696530
6        3.356980     .399827    -.325200
6        4.235574     .205774     .716037
8        3.656355     .552219    1.936039
1        -.497439    -.761183    -.530633
1        1.673002    -.970394    2.379513
1       -2.077244     .686993    2.142523
1        -.939043    1.015403    4.573437
1         .452004    2.038268    -.768037
1        2.165127    1.972180    2.111263
1        3.568635     .194131   -1.351784
1        5.240536    -.139975     .752828

CI2

6        -.384606     .007363     .091709
6        -.201689    1.468462    -.018898
6        -.146953    2.302843    1.236729
6         .234740    2.261543   -1.073311
6         .530729    3.533551    -.588931
8         .318203    3.598007     .783940
6         .045356    -.632574    1.189888
6         .783719     .091107    2.237926
6         .849046    1.660257    2.203673
6        1.637766    -.235173    3.296047
6         .734660     .632602    4.154339
8         .591033    1.930619    3.592915
1        -.904407    -.525253    -.689715
1       -1.100630    2.436868    1.725049
1         .349379    1.961837   -2.092248
1         .915341    4.410179   -1.048351
1        -.129281   -1.691417    1.306345
1        1.842650    1.989311    1.938808
1        1.980467   -1.190793    3.588208
1        -.066350     .282902    4.766988

CI3

6         .035704    -.244489     .070320
6        -.081451    -.465672    1.410907
6        1.027192     .074071    2.243234
6       -1.265080    -.461555    2.262423
6        -.894809    -.017159    3.481627
8         .527861     .095167    3.569817
6        1.011962     .737349    -.222436
6        1.531770    1.485583     .862751
6         .869460    2.103142    1.986520
6        2.938294    1.938106    1.018994
6        3.000666    2.803916    2.036617
8        1.777486    2.921973    2.665173
1        -.586651    -.707749    -.679376
1        2.026269    -.341567    2.190204
1       -2.260774    -.658601    1.936049
1       -1.437709     .191553    4.369589
1        1.586324     .667830   -1.106789
1        -.133906    2.425100    2.017723
1        3.754746    1.628741     .395978
1        3.798556    3.370324    2.471475

CI4

6         .176344    1.168400     .350405
6        1.322051     .307685     .188251
6        1.975882    -.481605    1.082235
6        2.156162     .307365   -1.023537
6        3.225983    -.467633    -.770083
8        3.136885    -.977981     .514367
6        -.670068    1.662671    -.741765
6       -1.605750     .700473    -.443401
6       -1.238911    -.804370    -.529493
6       -2.972973     .696822     .067561
6       -3.326011    -.563792     .368552
8       -2.290041   -1.486423     .121033
1        -.023888    1.595659    1.323780
1        1.773960    -.789116    2.079819
1        1.944394     .860351   -1.911942
1        4.093262    -.726046   -1.325830
1        -.933536    2.693204    -.800212
1        -.888568   -1.260509   -1.428940
1       -3.577263    1.564869     .231487
1       -4.206451    -.984341     .800184

CI5

6         .021323     .118903    -.011177
6        -.035580     .012147    1.419455
6         .926451    -.235389    2.359764
6       -1.276062     .197828    2.170964
6        -.986109     .030498    3.474127
8         .361502    -.238330    3.618302
6        1.028201    -.205670    -.922002
6        2.278082    -.751388    -.744382
6        2.947512   -1.607067     .282640
6        3.122907   -1.442584   -1.658063
6        4.575517   -1.333195   -1.147920
8        4.360765   -1.477517     .229530
1        -.867682     .520071    -.449458
1        1.973095    -.381960    2.316495
1       -2.227729     .424736    1.747718
1       -1.561534     .059413    4.364920
1         .799540     .028401   -1.941998
1        2.536245   -2.410840     .851349
1        2.835010   -1.863849   -2.605084
1        5.283577    -.584742   -1.448772