45
A	E=	-925.7054372	 ; G =	-925.4120142	 ; H =	-925.2826492
C       3.43660164  -1.46485714  -1.56168775
O       4.64118400  -0.74827748  -1.50869061
C       4.83048012  -0.37847921  -0.16431642
C       3.44931369   0.00962814   0.35127288
H       3.00121154  -1.38611973  -2.57187805
H       3.60145741  -2.54821573  -1.35901189
H       5.23291063  -1.22901239   0.42828427
H       5.55374406   0.45081418  -0.11418571
H       3.31888597  -0.19502784   1.42947364
O       3.12352141   1.34755424   0.06095558
C       3.45228403   2.23673391   1.08589278
H       4.53549127   2.22708252   1.32546759
H       2.88912050   2.01659228   2.01432940
C       2.56136775  -0.87890825  -0.49155840
C       1.23724684  -1.04087981  -0.35996491
H       0.68919981  -1.63532385  -1.10284380
C       0.43059612  -0.36886727   0.68675429
C      -1.02875608  -0.19963388   0.37130007
C      -1.90809458  -1.28496316   0.49381279
C      -1.46883705   1.07169680  -0.02811646
C      -3.26627342  -1.09849372   0.18105345
C      -2.83363345   1.25783699  -0.31228073
C      -3.71761389   0.16398992  -0.25066167
O       0.90845713   0.07831413   1.71186588
H       3.19167047   3.25318071   0.75370240
C      -0.49566552   2.20870814  -0.16948911
H      -0.56074878   2.91153036   0.68083818
H       0.55125039   1.87310128  -0.21828026
H      -0.68683418   2.79407958  -1.08294873
C      -3.34190258   2.62276344  -0.68035385
H      -2.72282368   3.42253618  -0.24928083
H      -3.35565241   2.78702621  -1.77437444
H      -4.36777633   2.79239080  -0.32090957
C      -5.15753355   0.34343261  -0.64009822
H      -5.78510767   0.66175404   0.21369426
H      -5.28217754   1.10269927  -1.42605102
H      -5.60140923  -0.58531690  -1.02644037
C      -4.24427889  -2.23102834   0.31007283
H      -5.15669909  -1.92450740   0.84778395
H      -4.57459194  -2.60838224  -0.67503012
H      -3.82914210  -3.09050820   0.85256992
C      -1.40002018  -2.62101284   0.95992468
H      -1.56713923  -3.41477308   0.21104347
H      -0.32281509  -2.60960624   1.18390992
H      -1.90064137  -2.94927407   1.88678771
45
 B	E = 	-925.7041545	; G =	-925,4135055	; H =	-925,2815385
C       3.47567576   0.78981126  -1.97845262
O       4.76903751   0.91039394  -1.44032037
C       4.84628067  -0.01594306  -0.38924148
C       3.48136299   0.04485583   0.31474942
H       3.21832755   1.70487174  -2.53597562
H       3.41730356  -0.06300333  -2.69268138
H       4.98481074  -1.05396527  -0.76473592
H       5.70463516   0.24292229   0.24940060
H       3.48176343   0.80630663   1.12223869
C       2.58525838   0.52658348  -0.80147483
C       1.25280285   0.67117479  -0.76040770
H       0.71370810   0.96622328  -1.67092096
C       0.43540287   0.45221556   0.45500332
C      -1.03353107   0.22279695   0.22553688
C      -1.47954582  -1.08179423  -0.03091721
C      -1.91708126   1.30805292   0.29818866
C      -2.85388106  -1.29940762  -0.23887174
C      -3.29221361   1.08017948   0.11466811
C      -3.75084097  -0.21473962  -0.19318875
O       0.90318354   0.46877413   1.57679183
C      -1.39874327   2.69317440   0.56393252
H      -1.65301543   3.04123267   1.58088517
H      -0.30359256   2.75874075   0.47971832
H      -1.81845898   3.43093513  -0.13964708
C      -4.26636488   2.21641956   0.24329337
H      -3.87639861   3.02900942   0.87263438
H      -4.51898158   2.66582919  -0.73566193
H      -5.21627869   1.89585010   0.69752772
C      -5.21074038  -0.44075067  -0.46628490
H      -5.78033501  -0.64381013   0.46030150
H      -5.68290255   0.43088651  -0.94319957
H      -5.38177515  -1.29631185  -1.13505739
C      -3.37307119  -2.68314075  -0.50658282
H      -4.28336941  -2.89994733   0.07545032
H      -3.63842404  -2.82787643  -1.57018686
H      -2.64299359  -3.46368706  -0.25477768
C      -0.50098552  -2.22240669  -0.08229536
H      -0.52661219  -2.74171298  -1.05585201
H       0.53930873  -1.90747580   0.08934278
H      -0.72426140  -2.98346299   0.68517843
O       3.06519592  -1.19259295   0.80847912
C       3.47087602  -1.44077416   2.12212997
H       3.10761082  -2.43849462   2.40928249
H       4.57485262  -1.43639951   2.23000982
H       3.04743899  -0.70041094   2.82769881
45
 C	E = 	-925.7062837	; G =	-925,4125917	; H =	-925,2834917
C      -2.06674634  -1.50903763  -1.01677536
O      -3.45240972  -1.55549114  -0.73339689
C      -3.82362005  -0.30165769  -0.23138746
C      -2.65476666   0.08632312   0.67707674
H      -1.62340553  -2.50978352  -0.88106930
H      -1.87309810  -1.22994514  -2.07386802
H      -3.92211405   0.46676981  -1.03153558
H      -4.79205301  -0.39739685   0.28382173
H      -2.74463264  -0.50162018   1.62303190
O      -2.49931283   1.43697607   0.95233854
C      -3.47960121   1.95491225   1.80218443
H      -3.53578663   1.39561284   2.75792589
H      -4.48777601   1.94742132   1.34278885
C      -1.49875206  -0.46822930  -0.10381430
C      -0.23285896  -0.03148647  -0.00347478
H      -0.00492519   0.78020949   0.69692894
C       0.86361288  -0.60881818  -0.79873786
C       2.24124908  -0.07526494  -0.52091133
C       2.58286892   1.20530309  -0.98201330
C       3.14630116  -0.86304596   0.20837043
C       3.86911562   1.70729418  -0.71779013
C       4.43582092  -0.35868322   0.45882057
C       4.80340899   0.90871974  -0.03225931
O       0.67169123  -1.49262144  -1.61828454
H      -3.21974348   2.99912581   2.02957760
C       4.24492710   3.08905593  -1.17126649
H       4.78542355   3.08094366  -2.13643442
H       3.36639134   3.73529361  -1.30679585
H       4.89904937   3.59737648  -0.44645845
C       1.59886621   2.01796868  -1.77694565
H       0.72576713   1.43117622  -2.09823017
H       1.21103889   2.88172496  -1.20710276
H       2.05585445   2.42226177  -2.69523735
C       6.20266698   1.41234875   0.18045693
H       6.52837337   2.08588378  -0.62548360
H       6.30358336   1.97609728   1.12724629
H       6.93641199   0.59441234   0.22137104
C       5.43113648  -1.16400916   1.24452623
H       6.20460748  -1.61291899   0.59444105
H       5.96487509  -0.54708798   1.98543559
H       4.96651612  -1.99108980   1.79701773
C       2.74827738  -2.21695222   0.72586650
H       1.71818605  -2.49029627   0.46118025
H       3.39758043  -3.01294409   0.32300865
H       2.82561256  -2.27364827   1.82510943
45
D	E=	-925.7062837	 ; G =	-925.4120367	 ; H =	-925.2850157
C      -3.23080976  -1.29659474  -1.19768152
O      -4.58937410  -1.42209190  -0.84865045
C      -4.95844377  -0.25913414  -0.15650554
C      -3.75267597   0.09247131   0.70726221
H      -2.75128416  -2.29021770  -1.21777387
H      -3.10299931  -0.87667930  -2.21919257
H      -5.17523651   0.57893013  -0.85519037
H      -5.87159119  -0.45928641   0.42644052
C      -2.62632654  -0.37902931  -0.18099375
C      -1.33926573  -0.03520993  -0.01439495
H      -1.06412435   0.64321349   0.80287251
C      -0.26242835  -0.57226614  -0.86734578
C       1.14455208  -0.23455186  -0.45820370
C       1.68282492   1.00901533  -0.81941612
C       1.87571961  -1.16715496   0.29193248
C       3.00002766   1.31853670  -0.43804810
C       3.19408820  -0.85160192   0.66896559
C       3.76459625   0.37194242   0.27056538
O      -0.49910340  -1.27118074  -1.83781681
C       3.59608342   2.65081308  -0.79210465
H       4.25446159   2.59066173  -1.67877682
H       2.83048767   3.40574551  -1.01773195
H       4.20833851   3.05853131   0.02752152
C       0.86869454   1.98555601  -1.62179199
H      -0.06423832   1.54494937  -2.00353167
H       0.58776342   2.87761849  -1.03341034
H       1.42205617   2.35008700  -2.50303630
C       5.19803772   0.67316010   0.60497819
H       5.66916752   1.32603646  -0.14423070
H       5.30193593   1.18398820   1.58085646
H       5.81202044  -0.23751485   0.65746732
C       3.99672330  -1.82462003   1.48453099
H       4.67728800  -2.42939114   0.85645725
H       4.62465653  -1.31801381   2.23372767
H       3.36157551  -2.53428485   2.03185374
C       1.26518514  -2.48142547   0.68869265
H       0.25093325  -2.61977327   0.28889774
H       1.86543716  -3.33385191   0.32774737
H       1.19471780  -2.58775679   1.78504185
H      -3.68426368   1.18108379   0.91806832
O      -3.69087548  -0.64046674   1.90289981
C      -4.50244215  -0.13217965   2.91662552
H      -5.57719170  -0.11638714   2.64544250
H      -4.38928634  -0.77662348   3.80085422
H      -4.21251235   0.90054076   3.20020559
45
E	E=	-925.7088265	 ; G =	-925.4136595	 ; H =	-925.2861715
C       0.39326641  -1.07990021  -0.62274223
O       1.35436413  -1.95266987  -1.16820400
C       2.41613935  -1.19039421  -1.68678210
C       2.53556721  -0.00395227  -0.75820429
H      -0.48341411  -0.97456745  -1.29565529
H       0.00846933  -1.50408257   0.32352061
H       3.33213541  -1.80110186  -1.69852408
H       2.20688672  -0.84296691  -2.72117029
H       3.01969833   0.88216011  -1.21884002
O       3.23701323  -0.41834442   0.38779244
C       3.46911158   0.58056891   1.33289242
H       2.54693915   0.91036148   1.85114396
H       4.15473484   0.17473348   2.09174487
H       3.94433198   1.47677352   0.88300084
C       1.07836587   0.24702303  -0.43642610
C       0.59972407   1.45267289  -0.08414165
H       1.28465325   2.31181065  -0.08128307
C      -0.78605328   1.81050733   0.27944752
C      -1.79379838   0.71179935   0.46701432
C      -1.82110561   0.00442946   1.67795290
C      -2.70143490   0.44466392  -0.56668100
C      -2.75457645  -1.03584728   1.83533320
C      -3.66169426  -0.56667717  -0.38733913
C      -3.65502187  -1.33377142   0.79286236
O      -1.09494519   2.97860083   0.42243638
C      -2.62215770   1.20069244  -1.86273222
H      -3.41342234   1.96708774  -1.94485303
H      -1.66481599   1.72934214  -1.98496220
H      -2.73316706   0.53266280  -2.73230508
C      -4.68506057  -0.82254287  -1.45701806
H      -4.88380008   0.07500502  -2.05991931
H      -4.37025229  -1.61554247  -2.16104223
H      -5.65197306  -1.13704799  -1.03685945
C      -4.62338641  -2.47039265   0.95471721
H      -5.56406224  -2.14681326   1.43888344
H      -4.90021434  -2.92298844  -0.00823816
H      -4.21300320  -3.27917848   1.57633183
C      -2.80697543  -1.83723761   3.10431747
H      -3.83242509  -1.90298198   3.50490952
H      -2.46578992  -2.87653467   2.94771103
H      -2.17907000  -1.41702238   3.90035921
C      -0.84268692   0.33600683   2.77049137
H      -0.11649345  -0.48051855   2.93834230
H      -0.26348811   1.24665802   2.55820230
H      -1.34721827   0.51254663   3.73446972
45
F	E=	-925.7065247	 ; G =	-925.4127557	 ; H =	-925.2853677
C       1.17377049  -0.05874704   1.29145828
O       2.00909342  -0.21221511   2.41249703
C       3.29662178   0.20224398   2.03868213
C       3.47900263  -0.30937969   0.61604963
H       0.36801926  -0.81122830   1.33255847
H       0.67628870   0.93688412   1.29163812
H       3.38718658   1.31076229   2.05313720
H       4.02917643  -0.20827751   2.75158634
H       4.18215321   0.31862090   0.02857619
O       3.86458944  -1.65691127   0.55133870
C       5.22887765  -1.86113959   0.75579831
H       5.57077257  -1.53948162   1.76022196
H       5.43191870  -2.93822807   0.66278405
H       5.84409622  -1.32554799   0.00352347
C       2.06541064  -0.20067705   0.08719595
C       1.79255537  -0.25820410  -1.22595544
H       2.62752326  -0.37707936  -1.92937969
C       0.47451426  -0.19582874  -1.88677410
C      -0.75281722   0.01010331  -1.04265323
C      -1.46556195  -1.10820105  -0.58765111
C      -1.16955830   1.31773324  -0.75722546
C      -2.60972138  -0.91005064   0.20581171
C      -2.31168724   1.51072715   0.04032166
C      -3.00509075   0.39678723   0.55068416
O       0.39456618  -0.30072538  -3.09604723
C      -0.38781054   2.49686779  -1.26423557
H       0.52798512   2.20408468  -1.79785251
H      -0.97622827   3.10661335  -1.97166072
H      -0.08426423   3.17213702  -0.44523683
C      -2.79301996   2.90090408   0.34302850
H      -2.45236764   3.25599737   1.33377611
H      -2.43622243   3.63429544  -0.39339070
H      -3.89203374   2.96494930   0.34570594
C      -4.18002979   0.60439354   1.46305470
H      -4.08111580   1.51977642   2.06438414
H      -5.13014778   0.69240768   0.90319646
H      -4.30676074  -0.22535206   2.17331522
C      -3.40877711  -2.08738820   0.68689244
H      -3.17783452  -2.34912466   1.73627395
H      -4.49202807  -1.89411038   0.64058542
H      -3.22409794  -2.98984883   0.08837797
C      -0.98260225  -2.49725208  -0.89604565
H      -0.02003279  -2.50666272  -1.42764929
H      -0.84921585  -3.09546105   0.02189524
H      -1.69485963  -3.05027344  -1.53264162
45
G	E=	-925.702284	 ; G =	-925.407943	 ; H =	-925.279597
C      -2.97612192  -0.18958319  -0.48041666
O      -3.10327106  -1.22825185   0.45708667
C      -2.19392326  -0.95915211   1.49309830
C      -0.96489444  -0.29760359   0.84174297
H      -3.39021167  -0.51209579  -1.44922697
H      -3.54369315   0.71556035  -0.16082947
H      -2.63140429  -0.27327244   2.24883582
H      -1.95240242  -1.90244219   2.00565457
H      -0.14825856  -1.02988944   0.71908800
O      -0.40679639   0.74444706   1.60028700
C      -1.14909859   1.92510359   1.69730507
H      -2.16082034   1.77165198   2.12125319
H      -0.60884489   2.60187422   2.37612384
H      -1.26346765   2.44208136   0.72399453
C      -1.50632783   0.10497623  -0.52013469
C      -0.86087437   0.63872186  -1.56732733
H      -1.44551893   0.94578941  -2.44654257
C       0.58469709   0.94820846  -1.69464596
O       0.94248675   1.81922715  -2.46479118
C       1.57472112   0.13360467  -0.91200339
C       1.74660122  -1.21784455  -1.25500295
C       2.31536492   0.73292404   0.11807201
C       2.65261399  -2.00173895  -0.51950251
C       3.24465302  -0.04883879   0.82806316
C       3.42123675  -1.40674447   0.49863619
C       2.10940174   2.17610691   0.47440806
H       3.00978698   2.77876216   0.26221853
H       1.28441077   2.63938973  -0.08272752
H       1.88634953   2.29423612   1.54686966
C       0.99446660  -1.82194239  -2.40893569
H       0.16814147  -2.47856860  -2.07993229
H       0.55529356  -1.06247887  -3.07229993
H       1.65589610  -2.43742744  -3.03980457
C       2.80253460  -3.46517607  -0.82682007
H       1.89947097  -3.88815339  -1.28915709
H       3.63939921  -3.66616470  -1.52185502
H       2.99521404  -4.05809151   0.07991660
C       4.44409100  -2.21953104   1.23981740
H       4.02817074  -2.67041098   2.16063817
H       4.84205760  -3.04485331   0.63249450
H       5.30689838  -1.61239066   1.55011471
C       4.06338974   0.54769102   1.93674041
H       4.03045684  -0.06938876   2.85014867
H       5.12919227   0.63372157   1.65732605
H       3.73022638   1.55410272   2.21968108
   71
Ir_HH	E=	-1926.312593	 ; G =	-1925.673069	 ; H =	-1925.491121
 C     2.164879     0.059422    -0.542225
 C     1.553183    -0.684892     0.677662
 H     2.344179     1.114190    -0.269001
 H     2.027951    -1.686071     0.722956
Ir    -0.732213     0.711114    -0.689009
 H    -1.292297    -0.459738    -1.638774
 N     1.127969     0.111448    -1.598325
 H     0.964513    -0.835359    -1.970362
 N     0.100579    -0.855054     0.503037
 H     1.451890     0.690716    -2.375722
 S    -0.237451    -2.408727     0.085531
 O     0.309434    -3.320593     1.101919
 O     0.145711    -2.722665    -1.314630
 C    -2.017105    -2.500558     0.197110
 C    -2.769353    -2.761421    -0.944191
 C    -2.612725    -2.401397     1.452590
 C    -4.151008    -2.894212    -0.828409
 H    -2.265679    -2.853747    -1.909998
 C    -3.995227    -2.531087     1.557632
 H    -1.997255    -2.223022     2.339092
 C    -4.763186    -2.774077     0.418483
 H    -4.752947    -3.097047    -1.718829
 H    -4.475647    -2.451254     2.537216
 H    -5.848493    -2.880795     0.505928
 C     1.876440    -0.052807     2.019665
 C     1.110084    -0.418304     3.133319
 C     2.950872     0.820024     2.215855
 C     1.388699     0.095285     4.395889
 H     0.289030    -1.125273     2.986066
 C     3.232703     1.337434     3.480791
 H     3.596866     1.104042     1.379718
 C     2.448645     0.984713     4.574730
 H     0.775142    -0.205179     5.250918
 H     4.077082     2.021923     3.607873
 H     2.668618     1.391461     5.566307
 C     3.456779    -0.527095    -1.061578
 C     3.533999    -1.880779    -1.418275
 C     4.579521     0.284192    -1.249635
 C     4.710992    -2.404349    -1.944324
 H     2.658945    -2.529971    -1.289832
 C     5.760686    -0.241459    -1.771292
 H     4.527896     1.346372    -0.982073
 C     5.828112    -1.587742    -2.119619
 H     4.756404    -3.462460    -2.218050
 H     6.632152     0.405952    -1.907020
 H     6.753278    -2.003649    -2.529364
 C    -0.659316     2.970305    -0.665230
 C    -1.753299     2.457492    -1.466825
 C    -0.831836     2.564660     0.683877
 C    -2.628371     1.725635    -0.576443
 C    -2.024275     1.735781     0.727148
 C    -3.939351     1.118880    -0.941862
 H    -4.196321     0.274988    -0.282022
 H    -4.754377     1.861120    -0.867625
 H    -3.933973     0.732874    -1.973330
 C    -2.576868     1.134342     1.971379
 H    -3.072476     1.901067     2.593791
 H    -3.316988     0.349890     1.752797
 H    -1.779893     0.679349     2.582252
 C    -0.022022     2.959989     1.869467
 H    -0.507470     3.782755     2.426567
 H     0.108407     2.125245     2.577058
 H     0.984180     3.309578     1.589967
 C     0.447947     3.804478    -1.209238
 H     0.099026     4.829497    -1.426663
 H     1.290338     3.888155    -0.505881
 H     0.837236     3.398172    -2.158389
 C    -2.031185     2.810770    -2.888421
 H    -1.102411     2.925920    -3.469865
 H    -2.630798     2.033685    -3.387598
 H    -2.587944     3.762426    -2.972362
  116
 Ir_HNa_B	E = 	-3013.778019	; G =	-3012,824389	; H =	-3012,541473
 C    -2.465699     1.935148    -0.770077
 C    -2.395681     1.786080     0.775569
 H    -3.491955     1.614834    -1.066682
 H    -1.750081     2.598755     1.167212
Ir    -1.815580    -0.860707    -0.573666
 H    -0.186676    -0.955650    -0.446912
 C    -2.241439    -2.460004    -1.966556
 C    -2.210579    -3.017758    -0.625488
 C    -3.350356    -1.536075    -2.021727
 C    -3.255003    -2.390955     0.123144
 C    -3.993952    -1.498213    -0.749157
 N    -1.456281     1.068873    -1.365792
 N    -1.795982     0.477325     1.097600
 H    -1.635657     1.068533    -2.373903
 S    -0.526551     0.601997     2.095902
 O    -0.843944     1.482353     3.229032
 O     0.757006     0.945270     1.411318
 C    -0.301536    -1.047990     2.748951
 C     0.726379    -1.865743     2.285783
 C    -1.125730    -1.450903     3.797785
 C     0.915646    -3.115143     2.872940
 H     1.369223    -1.518274     1.471408
 C    -0.935202    -2.705483     4.371598
 H    -1.901192    -0.775642     4.171234
 C     0.083379    -3.537842     3.909390
 H     1.724962    -3.764278     2.522233
 H    -1.578881    -3.029323     5.194432
 H     0.237233    -4.518799     4.368520
 C    -3.749653     1.968622     1.443529
 C    -4.128091     1.177125     2.531552
 C    -4.648031     2.949266     1.002678
 C    -5.369344     1.337250     3.144245
 H    -3.428455     0.417361     2.886994
 C    -5.891448     3.110843     1.610295
 H    -4.377018     3.605793     0.170006
 C    -6.262643     2.300651     2.681341
 H    -5.640375     0.701327     3.993232
 H    -6.575779     3.881679     1.241991
 H    -7.239463     2.426260     3.158296
 C    -2.283151     3.347156    -1.289393
 C    -3.148414     3.847289    -2.267675
 C    -1.196330     4.141590    -0.900391
 C    -2.944806     5.103359    -2.838196
 H    -4.004493     3.236203    -2.580389
 C    -0.988913     5.397482    -1.464913
 H    -0.502755     3.778607    -0.131218
 C    -1.862898     5.883281    -2.438157
 H    -3.637576     5.474667    -3.599763
 H    -0.138870     6.005298    -1.139713
 H    -1.700858     6.870610    -2.880894
 C    -5.253502    -0.780611    -0.403819
 H    -5.268646    -0.448499     0.646968
 H    -5.400857     0.117246    -1.026279
 H    -6.139633    -1.425471    -0.554021
 C    -3.618841    -2.671135     1.538907
 H    -4.490201    -3.348658     1.596274
 H    -2.791381    -3.145914     2.088602
 H    -3.890523    -1.747179     2.075733
 C    -1.308514    -4.106931    -0.155331
 H    -1.766487    -5.101769    -0.307067
 H    -0.353182    -4.103644    -0.705077
 H    -1.078120    -4.011947     0.918418
 C    -1.422027    -2.917140    -3.125558
 H    -1.961244    -3.658976    -3.743618
 H    -1.142054    -2.081159    -3.789569
 H    -0.494275    -3.398446    -2.778366
 C    -3.758618    -0.770676    -3.231876
 H    -4.498148    -1.333973    -3.828200
 H    -4.222723     0.195113    -2.972099
 H    -2.900487    -0.566490    -3.892453
Na     0.778157     1.186255    -0.803989
 C     2.538657    -3.633909    -0.866346
 O     1.814485    -4.091327    -1.987206
 C     2.177416    -3.268542    -3.064627
 C     2.243058    -1.861873    -2.463430
 H     1.945094    -3.814711     0.048728
 H     3.497012    -4.184782    -0.756031
 H     3.182630    -3.525686    -3.462934
 H     1.441847    -3.382017    -3.875870
 H     1.203147    -1.479363    -2.326226
 C     2.799364    -2.172574    -1.098484
 C     3.481055    -1.386618    -0.247475
 H     3.933890    -1.853342     0.638526
 C     3.741616     0.050690    -0.431848
 C     5.010156     0.580538     0.161987
 C     6.055426     0.932738    -0.705897
 C     5.115481     0.724448     1.555389
 C     7.243124     1.449233    -0.158616
 C     6.325708     1.194404     2.095193
 C     7.391817     1.533765     1.238445
 O     2.979360     0.781209    -1.052584
 C     3.941160     0.403842     2.437212
 H     3.726858     1.223969     3.141175
 H     3.006151     0.264639     1.874027
 H     4.106916    -0.500315     3.051163
 C     6.497296     1.344833     3.579336
 H     5.562927     1.191731     4.133978
 H     7.226837     0.619110     3.981812
 H     6.872946     2.345598     3.851247
 C     8.692439     2.001634     1.825683
 H     8.712867     3.098864     1.965678
 H     8.884559     1.557093     2.812729
 H     9.552648     1.745810     1.190232
 C     8.348325     1.904828    -1.068264
 H     8.905102     2.754093    -0.645408
 H     9.087305     1.106192    -1.267993
 H     7.968162     2.235497    -2.045495
 C     5.918868     0.743170    -2.190278
 H     6.844064     0.340118    -2.631803
 H     5.106185     0.052516    -2.460255
 H     5.707123     1.696669    -2.707496
 O     3.023001    -0.987848    -3.211409
 C     2.303129    -0.141837    -4.057501
 H     3.020235     0.497820    -4.592971
 H     1.709002    -0.700253    -4.808414
 H     1.609849     0.517716    -3.497110
   71
Ir_HNa_conf2_piNa	E=	-2088.043431	 ; G =	-2087.417555	 ; H =	-2087.232376
 C    -2.201113    -0.454832    -0.086078
 C    -1.546123     0.940888     0.147034
 H    -2.423703    -0.870391     0.922939
 H    -2.065329     1.669397    -0.508632
Ir     0.699842    -1.051873    -0.052797
 H     1.083617    -0.950815    -1.640505
 C     1.883060    -2.782511     0.489180
 C     2.699603    -1.593917     0.659712
 C     0.790296    -2.691108     1.426953
 C     2.074635    -0.786278     1.662429
 C     0.909576    -1.475623     2.172507
 N    -1.268354    -1.332520    -0.784123
 N    -0.122595     0.903731    -0.232419
 H    -1.539769    -2.292702    -0.567982
 S     0.232114     1.896101    -1.466499
 O    -0.344518     3.228650    -1.237425
 O    -0.078589     1.333144    -2.817358
 C     2.010552     2.064175    -1.408674
 C     2.809182     1.461107    -2.376323
 C     2.562384     2.889753    -0.430795
 C     4.186668     1.665027    -2.344470
 H     2.347626     0.839068    -3.146657
 C     3.940492     3.086790    -0.405559
 H     1.915625     3.381827     0.301289
 C     4.752277     2.472401    -1.358885
 H     4.822230     1.193050    -3.099347
 H     4.382082     3.732896     0.358627
 H     5.834070     2.633986    -1.339673
 C    -1.719290     1.485808     1.560852
 C    -0.831584     2.458964     2.036338
 C    -2.774782     1.105631     2.399248
 C    -0.972903     3.010988     3.306236
 H    -0.018999     2.782813     1.382616
 C    -2.921138     1.655973     3.672965
 H    -3.507017     0.362660     2.068746
 C    -2.017282     2.606912     4.136809
 H    -0.261316     3.768765     3.649287
 H    -3.753085     1.333093     4.306607
 H    -2.129711     3.037381     5.136434
 C    -3.546826    -0.355724    -0.803197
 C    -3.962347    -1.373995    -1.672998
 C    -4.424453     0.720870    -0.604652
 C    -5.197140    -1.321547    -2.319233
 H    -3.307622    -2.234632    -1.843106
 C    -5.657551     0.778516    -1.250487
 H    -4.146099     1.541405     0.064619
 C    -6.051817    -0.242221    -2.112653
 H    -5.493059    -2.135711    -2.988619
 H    -6.314425     1.636865    -1.079325
 H    -7.019607    -0.195558    -2.620593
 C     0.090286    -1.046366     3.340429
 H    -0.041414     0.047748     3.370019
 H    -0.916000    -1.494745     3.325877
 H     0.561176    -1.343089     4.296778
 C     2.572211     0.512356     2.192447
 H     3.062884     0.372431     3.172686
 H     3.304721     0.978174     1.516096
 H     1.747690     1.229254     2.340189
 C     3.998781    -1.331264    -0.021002
 H     4.833474    -1.841714     0.493924
 H     3.989884    -1.686291    -1.064126
 H     4.236197    -0.255699    -0.048762
 C     2.225996    -3.959555    -0.359567
 H     2.866749    -4.680036     0.181830
 H     1.326267    -4.504545    -0.687262
 H     2.769507    -3.656447    -1.268490
 C    -0.268552    -3.722573     1.608360
 H     0.033311    -4.473060     2.360296
 H    -1.217777    -3.282111     1.953888
 H    -0.470363    -4.268680     0.672823
Na    -0.859146    -0.716606    -2.948237
   71
Ir_HNa_conf2	E=	-2088.049124	 ; G =	-2087.424341	 ; H =	-2087.238252
 C    -2.136286    -0.243890    -0.157415
 C    -1.410784     1.128479    -0.079213
 H    -2.242125    -0.603723     0.892671
 H    -1.839720     1.788270    -0.859915
Ir     0.616206    -1.120811    -0.073262
 H     1.150682    -1.124022    -1.623797
 C     1.456233    -2.978947     0.641722
 C     2.445760    -1.931495     0.823174
 C     0.331819    -2.657025     1.490522
 C     1.894166    -0.968349     1.725014
 C     0.595470    -1.431939     2.176155
 N    -1.318484    -1.164615    -0.938571
 N     0.025373     0.926425    -0.341827
 H    -1.733086    -2.092542    -0.815778
 S     0.592782     1.857351    -1.541311
 O     0.072323     3.226261    -1.425320
 O     0.423947     1.265017    -2.905029
 C     2.355219     1.922599    -1.255044
 C     3.227427     1.101012    -1.963907
 C     2.830219     2.866842    -0.345931
 C     4.597283     1.208436    -1.733775
 H     2.831056     0.385913    -2.688619
 C     4.200618     2.965865    -0.121821
 H     2.127521     3.530587     0.166216
 C     5.082886     2.134267    -0.811121
 H     5.291353     0.565571    -2.283321
 H     4.582502     3.705219     0.587854
 H     6.159666     2.217275    -0.636590
 C    -1.651446     1.845688     1.240084
 C    -0.641679     2.603384     1.839945
 C    -2.898376     1.793557     1.876554
 C    -0.856340     3.264908     3.047436
 H     0.331085     2.656650     1.345349
 C    -3.116988     2.452270     3.084847
 H    -3.721721     1.231040     1.425016
 C    -2.094304     3.186758     3.681369
 H    -0.046083     3.847905     3.497099
 H    -4.099415     2.390139     3.563420
 H    -2.264599     3.702679     4.631208
 C    -3.531311    -0.190914    -0.748352
 C    -4.575542    -0.897994    -0.144064
 C    -3.791591     0.464625    -1.959298
 C    -5.844124    -0.945374    -0.721891
 H    -4.386564    -1.417292     0.803999
 C    -5.056429     0.422817    -2.539786
 H    -2.993613     1.034175    -2.453128
 C    -6.089034    -0.283816    -1.922390
 H    -6.646904    -1.501903    -0.228379
 H    -5.240689     0.952521    -3.479649
 H    -7.083942    -0.314286    -2.376469
 C    -0.234391    -0.808278     3.244986
 H    -0.166488     0.291455     3.233928
 H    -1.301302    -1.065661     3.143007
 H     0.083866    -1.143578     4.249918
 C     2.557997     0.271879     2.211343
 H     3.031056     0.109182     3.196707
 H     3.339675     0.619048     1.517539
 H     1.831887     1.092705     2.329349
 C     3.814377    -1.926616     0.233795
 H     4.499674    -2.576656     0.808026
 H     3.812702    -2.289751    -0.806970
 H     4.249849    -0.915203     0.225064
 C     1.661774    -4.247585    -0.114184
 H     2.142230    -5.023380     0.510376
 H     0.709863    -4.665204    -0.479200
 H     2.304744    -4.090394    -0.994525
 C    -0.895791    -3.486711     1.637870
 H    -0.789302    -4.209474     2.466045
 H    -1.783282    -2.871238     1.859427
 H    -1.107619    -4.069225     0.726915
Na    -0.567704    -0.693780    -3.051346
  116
 Ir_HNa_C	E = 	-3013.777571	; G =	-3012.826139	; H =	-3012.541494
 C    -1.245700     2.195689    -1.004015
 C    -1.261344     2.024014     0.541557
 H    -2.200187     2.698328    -1.281755
 H    -0.256529     2.289524     0.926989
Ir    -2.540446    -0.404587    -0.713390
 H    -1.290520    -1.459675    -0.709535
 C    -3.934530    -1.580540    -1.871419
 C    -4.206570    -1.823534    -0.466463
 C    -4.197650    -0.186526    -2.129104
 C    -4.606267    -0.573826     0.109067
 C    -4.636817     0.442298    -0.913686
 N    -1.144793     0.883507    -1.633612
 N    -1.553684     0.619726     0.885686
 H    -1.398513     1.016709    -2.615991
 S    -0.339077    -0.085662     1.690188
 O     0.127279     0.771917     2.792173
 O     0.774365    -0.581331     0.823064
 C    -1.082969    -1.543551     2.415680
 C    -0.516956    -2.796360     2.199213
 C    -2.156106    -1.388737     3.291583
 C    -1.060011    -3.914905     2.827438
 H     0.351436    -2.902856     1.546401
 C    -2.691178    -2.509576     3.920365
 H    -2.576798    -0.395662     3.473275
 C    -2.149243    -3.773738     3.684229
 H    -0.615513    -4.897501     2.643599
 H    -3.537329    -2.393759     4.604349
 H    -2.574544    -4.651492     4.179571
 C    -2.210712     2.986711     1.237132
 C    -2.848241     2.623740     2.427083
 C    -2.432248     4.279694     0.744776
 C    -3.707527     3.501549     3.084696
 H    -2.656398     1.628432     2.833229
 C    -3.288439     5.162364     1.400322
 H    -1.924641     4.614984    -0.165033
 C    -3.940029     4.774691     2.569324
 H    -4.197047     3.186920     4.012004
 H    -3.446329     6.164909     0.990451
 H    -4.616554     5.465719     3.081387
 C    -0.111667     3.065554    -1.510401
 C    -0.342266     4.063883    -2.460372
 C     1.214324     2.805141    -1.132344
 C     0.714630     4.787305    -3.015475
 H    -1.373165     4.274700    -2.771723
 C     2.272182     3.520204    -1.685056
 H     1.426367     2.029084    -0.383842
 C     2.025137     4.517236    -2.630948
 H     0.510554     5.566389    -3.756752
 H     3.298666     3.295363    -1.376597
 H     2.855448     5.081610    -3.065839
 C    -5.133965     1.837382    -0.747438
 H    -4.889683     2.242121     0.249066
 H    -4.691983     2.522416    -1.489940
 H    -6.232445     1.902402    -0.864444
 C    -5.025157    -0.350228     1.519539
 H    -6.127090    -0.325807     1.597902
 H    -4.662957    -1.146845     2.186508
 H    -4.649640     0.612311     1.903682
 C    -4.177738    -3.152977     0.207589
 H    -5.123695    -3.707180     0.060627
 H    -3.362572    -3.785719    -0.179111
 H    -4.017209    -3.057427     1.293653
 C    -3.598055    -2.623285    -2.882539
 H    -4.505496    -3.110399    -3.285138
 H    -3.045139    -2.199563    -3.735798
 H    -2.964333    -3.413440    -2.449091
 C    -4.086016     0.482001    -3.455460
 H    -5.047396     0.449945    -3.998460
 H    -3.807403     1.544267    -3.358425
 H    -3.333581    -0.005130    -4.096203
Na     0.850389    -0.292998    -1.476167
 C     2.879972    -4.594646     0.369381
 O     1.538974    -5.018340     0.335852
 C     0.988390    -4.483338    -0.839123
 C     1.561011    -3.064927    -0.919388
 H     3.262378    -4.653017     1.400636
 H     3.520490    -5.252606    -0.262527
 H     1.280976    -5.075768    -1.733389
 H    -0.110764    -4.492137    -0.765938
 C     2.886906    -3.203632    -0.199182
 C     3.885910    -2.326922     0.024784
 H     4.729195    -2.669381     0.639483
 C     3.951916    -0.919382    -0.406758
 C     5.113270    -0.113330     0.097112
 C     6.388956    -0.325451    -0.452092
 C     4.879742     0.868113     1.075012
 C     7.466233     0.456066     0.002044
 C     5.958269     1.666807     1.498098
 C     7.250379     1.434687     0.991974
 O     3.103700    -0.399043    -1.117912
 C     3.522706     1.046977     1.693157
 H     2.809107     0.247210     1.449522
 H     3.584854     1.089489     2.793030
 H     3.045637     1.994634     1.381537
 C     5.725509     2.761569     2.499369
 H     5.911876     2.426375     3.536930
 H     6.379496     3.628700     2.323440
 H     4.692055     3.133989     2.471344
 C     8.405330     2.247145     1.503651
 H     9.365240     1.723036     1.398135
 H     8.505543     3.206577     0.961875
 H     8.295835     2.496097     2.569614
 C     8.845899     0.263466    -0.560524
 H     9.294892     1.217874    -0.882533
 H     9.537006    -0.170021     0.184848
 H     8.864477    -0.404877    -1.431092
 C     6.596094    -1.353645    -1.530120
 H     7.034435    -0.908651    -2.438970
 H     7.279451    -2.160015    -1.211058
 H     5.659609    -1.835057    -1.848476
 O     1.518398    -2.506710    -2.205182
 C     2.528588    -2.903511    -3.096157
 H     3.498908    -2.430795    -2.857711
 H     2.666726    -4.000662    -3.110449
 H     2.228156    -2.587379    -4.105361
 H     0.935812    -2.411390    -0.281170
   71
Ir_HNa	E = 	-2088.054059	; G =	-2087,429868	; H = 	-2087,24279
 C     0.461214     1.722500    -0.124199
 C     1.213036     0.378580    -0.257932
 H     0.165729     1.793894     0.950139
 H     1.721855     0.414921    -1.247979
Ir    -1.852792     0.025964    -0.232347
 H    -1.993017    -0.436936    -1.799736
 C    -3.955041     0.250141     0.186944
 C    -3.569358    -1.125164     0.456319
 C    -3.231323     1.088195     1.113524
 C    -2.593314    -1.098935     1.503881
 C    -2.413920     0.266647     1.953425
 N    -0.687887     1.644428    -1.003331
 N     0.199332    -0.691414    -0.216255
 H    -1.209904     2.518786    -0.909890
 S     0.501859    -1.920051    -1.233790
 O     0.643070    -1.450316    -2.648304
 O    -0.451243    -3.008050    -1.009425
 C     2.120069    -2.537618    -0.786892
 C     2.272245    -3.143345     0.460277
 C     3.186906    -2.427490    -1.672952
 C     3.520507    -3.634494     0.826047
 H     1.415763    -3.220767     1.137772
 C     4.434229    -2.924382    -1.297345
 H     3.030558    -1.956176    -2.646823
 C     4.600646    -3.523745    -0.051473
 H     3.653504    -4.106862     1.803498
 H     5.280503    -2.843945    -1.985750
 H     5.581132    -3.910147     0.241824
 C     2.284174     0.239866     0.798322
 C     1.942288    -0.097595     2.111524
 C     3.620814     0.519604     0.505100
 C     2.912126    -0.153477     3.108478
 H     0.896033    -0.327628     2.338376
 C     4.596678     0.459986     1.498899
 H     3.900127     0.793642    -0.519830
 C     4.244993     0.124545     2.804299
 H     2.627604    -0.418814     4.131689
 H     5.639798     0.678195     1.250056
 H     5.009670     0.078418     3.585789
 C     1.392206     2.885306    -0.392723
 C     1.994039     3.566427     0.670773
 C     1.730396     3.265984    -1.696171
 C     2.913872     4.587484     0.442695
 H     1.745209     3.273910     1.698000
 C     2.647170     4.287797    -1.931189
 H     1.266237     2.749733    -2.544125
 C     3.245353     4.951331    -0.860719
 H     3.376062     5.102378     1.290449
 H     2.898688     4.568847    -2.958760
 H     3.967048     5.753242    -1.043425
 C    -1.639034     0.723786     3.141548
 H    -0.959314    -0.061128     3.508493
 H    -1.026008     1.617658     2.934012
 H    -2.305528     0.982195     3.985366
 C    -1.896791    -2.283973     2.075615
 H    -2.431888    -2.675628     2.959100
 H    -1.810092    -3.093349     1.335489
 H    -0.873100    -2.028087     2.394302
 C    -4.137043    -2.336890    -0.199207
 H    -5.030534    -2.705810     0.336783
 H    -4.437007    -2.129903    -1.238339
 H    -3.404425    -3.157397    -0.234394
 C    -5.030386     0.687965    -0.747728
 H    -6.022890     0.675391    -0.260967
 H    -4.858039     1.711810    -1.115795
 H    -5.089359     0.031488    -1.629950
 C    -3.346792     2.568614     1.219515
 H    -4.109709     2.852479     1.966412
 H    -2.397479     3.030960     1.536575
 H    -3.643077     3.026763     0.262511
Na    -0.470308     0.491760    -3.021136
  116
re_ZS_A_Ir_HNa		E = 	-3013.784724	; G =	-3012,833254	; H = 	-3012,550209
 C    -0.687819     1.376665    -0.810763
 C    -1.799680     1.417566     0.263763
 H    -1.227927     1.389200    -1.790795
 H    -1.278610     1.645048     1.221322
Ir    -1.364041    -1.399824    -0.921837
 H    -0.781644    -2.029448     0.461128
 C    -0.809963    -2.891113    -2.370858
 C    -2.038898    -3.310230    -1.715895
 C    -1.110578    -1.681680    -3.110960
 C    -3.038377    -2.329726    -2.005522
 C    -2.477109    -1.343550    -2.916151
 N     0.035012     0.145484    -0.585579
 N    -2.414333     0.075260     0.287599
 H     0.781247     0.094488    -1.281186
 S    -2.791777    -0.435306     1.784488
 O    -1.617916    -0.405720     2.707045
 O    -3.532019    -1.696526     1.714537
 C    -3.918488     0.793382     2.441258
 C    -5.177463     0.919288     1.854609
 C    -3.539763     1.595030     3.513497
 C    -6.061591     1.874919     2.342921
 H    -5.454603     0.274279     1.015202
 C    -4.434129     2.548279     3.998719
 H    -2.549133     1.465560     3.957593
 C    -5.689454     2.690363     3.412840
 H    -7.048400     1.986847     1.884540
 H    -4.146035     3.183956     4.841106
 H    -6.387176     3.442596     3.792518
 C    -2.790329     2.528385     0.008424
 C    -3.783854     2.382612    -0.964663
 C    -2.686213     3.748360     0.680392
 C    -4.642530     3.434971    -1.269857
 H    -3.877375     1.419218    -1.475745
 C    -3.548592     4.803081     0.384319
 H    -1.909432     3.873718     1.444588
 C    -4.527152     4.650913    -0.595473
 H    -5.412897     3.305548    -2.036804
 H    -3.453769     5.751016     0.923022
 H    -5.203781     5.478141    -0.831260
 C     0.181605     2.616781    -0.787887
 C    -0.169961     3.739815    -1.547792
 C     1.341309     2.681981    -0.004903
 C     0.603757     4.897576    -1.519792
 H    -1.073609     3.703818    -2.168599
 C     2.118800     3.839539     0.023280
 H     1.657379     1.803988     0.569713
 C     1.752632     4.952805    -0.731337
 H     0.308375     5.763379    -2.120759
 H     3.023904     3.865935     0.639992
 H     2.363272     5.860841    -0.709165
 C    -3.222573    -0.249004    -3.598391
 H    -4.163169    -0.011842    -3.076657
 H    -2.637789     0.684154    -3.665239
 H    -3.498777    -0.529708    -4.631900
 C    -4.450511    -2.336257    -1.533133
 H    -5.133581    -2.733862    -2.305738
 H    -4.569816    -2.941201    -0.622685
 H    -4.788387    -1.316943    -1.283766
 C    -2.221758    -4.556719    -0.920104
 H    -2.557091    -5.398734    -1.552708
 H    -1.283161    -4.863488    -0.431118
 H    -2.965935    -4.418536    -0.120480
 C     0.453489    -3.676670    -2.470404
 H     0.463612    -4.334254    -3.359935
 H     1.339213    -3.022618    -2.539737
 H     0.595439    -4.323407    -1.589928
 C    -0.139614    -0.928462    -3.952197
 H    -0.157403    -1.281470    -4.998948
 H    -0.362091     0.151056    -3.969654
 H     0.894362    -1.050047    -3.589791
Na     0.430905    -0.524167     1.692454
 C     3.999632    -4.451328     1.266745
 O     2.934188    -5.230116     1.736873
 C     1.760613    -4.639994     1.225326
 C     1.974888    -3.128980     1.309302
 H     4.871906    -4.570712     1.931690
 H     4.317718    -4.770588     0.247777
 H     1.603115    -4.940773     0.167885
 H     0.888416    -4.971632     1.809602
 H     1.495625    -2.616586     0.451295
 O     1.400125    -2.545832     2.455768
 C     1.958401    -2.896551     3.696147
 H     2.988566    -2.505095     3.811287
 H     1.977708    -3.989378     3.857087
 C     3.489833    -3.038142     1.216693
 C     4.276803    -1.955351     1.083337
 H     5.360030    -2.102694     0.973361
 C     3.801856    -0.563866     1.003693
 C     4.731287     0.439265     0.391050
 C     5.751205     1.002335     1.171181
 C     4.524559     0.815129    -0.944099
 C     6.567364     1.997718     0.605957
 C     5.334882     1.822785    -1.497465
 C     6.321612     2.443788    -0.707621
 O     2.694860    -0.220656     1.391583
 H     1.329420    -2.446765     4.477499
 C     3.453686     0.170679    -1.777009
 H     3.877594    -0.349930    -2.653814
 H     2.859311    -0.571494    -1.220946
 H     2.746521     0.923725    -2.169851
 C     5.108050     2.250533    -2.918088
 H     4.781055     1.415138    -3.554356
 H     4.319313     3.023569    -2.988188
 H     6.012572     2.666353    -3.383940
 C     7.105783     3.599622    -1.262236
 H     8.004781     3.273757    -1.818189
 H     6.504519     4.205583    -1.955666
 H     7.450302     4.280842    -0.471203
 C     7.684405     2.591030     1.416012
 H     8.542387     2.878156     0.790201
 H     7.369516     3.499278     1.963162
 H     8.067438     1.887561     2.169212
 C     5.950448     0.568597     2.596404
 H     6.008713     1.429816     3.282343
 H     5.130408    -0.065393     2.967889
 H     6.885841    -0.004184     2.730198
  116
si_Ir_HNa_A_conf2	E = 	-3013.780583	; G =	-3012.832439	; H = 	-3012.544837
 C     2.320861     1.721283    -1.014697
 C     2.245126     0.440070    -1.890301
 H     3.381161     1.813605    -0.680332
 H     1.543459     0.635506    -2.726585
Ir     1.894757    -0.272150     1.030319
 H     0.271456    -0.427933     1.135084
 C     2.425902    -0.314346     3.128373
 C     2.476752    -1.674781     2.622749
 C     3.437859     0.440721     2.429919
 C     3.476916    -1.712668     1.599294
 C     4.113001    -0.415540     1.502509
 N     1.416289     1.559170     0.111161
 N     1.732300    -0.673412    -1.068045
 H     1.591849     2.332416     0.758350
 S     0.412031    -1.365436    -1.697736
 O     0.600236    -1.636857    -3.130661
 O    -0.865504    -0.654190    -1.386410
 C     0.301847    -2.944256    -0.863971
 C    -0.591320    -3.136572     0.186885
 C     1.085508    -3.992338    -1.342742
 C    -0.685272    -4.393920     0.778642
 H    -1.201919    -2.299377     0.535158
 C     0.991482    -5.244523    -0.739867
 H     1.753741    -3.827004    -2.192838
 C     0.108171    -5.445096     0.320311
 H    -1.382680    -4.553637     1.606704
 H     1.603864    -6.072152    -1.109202
 H     0.031404    -6.431200     0.787797
 C     3.575114     0.096770    -2.541106
 C     3.968107    -1.232977    -2.716939
 C     4.433251     1.101667    -3.007010
 C     5.186619    -1.552134    -3.312949
 H     3.300051    -2.022048    -2.364117
 C     5.652246     0.787114    -3.603840
 H     4.150180     2.154429    -2.905919
 C     6.039644    -0.542934    -3.754141
 H     5.471464    -2.602352    -3.433721
 H     6.305722     1.592340    -3.954152
 H     6.998488    -0.790988    -4.219516
 C     1.961078     3.016698    -1.715706
 C     2.706892     4.172182    -1.460737
 C     0.795228     3.139952    -2.484657
 C     2.304757     5.414549    -1.951781
 H     3.620919     4.090391    -0.858964
 C     0.389903     4.376915    -2.979054
 H     0.191834     2.251292    -2.709438
 C     1.141530     5.521756    -2.709876
 H     2.904808     6.304810    -1.738788
 H    -0.521041     4.447575    -3.581553
 H     0.822570     6.494038    -3.097248
 C     5.307655    -0.081959     0.676238
 H     5.302308    -0.608960    -0.292442
 H     5.365542     0.996705     0.455130
 H     6.248932    -0.356068     1.189279
 C     3.877705    -2.906687     0.805357
 H     4.762746    -3.400545     1.246089
 H     3.070433    -3.654053     0.753017
 H     4.140501    -2.629080    -0.228295
 C     1.703265    -2.831086     3.156347
 H     2.188439    -3.263578     4.051133
 H     0.681005    -2.539924     3.449158
 H     1.607599    -3.637569     2.412244
 C     1.624346     0.169444     4.289625
 H     2.238793     0.250145     5.205722
 H     1.170547     1.155985     4.102523
 H     0.796809    -0.520366     4.519735
 C     3.740338     1.877420     2.678237
 H     4.512427     1.991565     3.460064
 H     4.118970     2.383514     1.774819
 H     2.846320     2.421826     3.023234
Na    -0.862089     1.257455    -0.216518
 C    -2.060404     0.252859     3.554798
 O    -1.679988     1.370625     4.319562
 C    -2.352658     2.499192     3.819827
 C    -2.438467     2.284588     2.315777
 H    -1.167491    -0.369026     3.342811
 H    -2.791950    -0.383882     4.094496
 H    -3.375901     2.584449     4.244813
 H    -1.792183     3.406317     4.096424
 H    -3.277799     2.836926     1.849715
 O    -1.229887     2.605271     1.661333
 C    -1.105537     3.963287     1.320812
 H    -1.147548     4.623134     2.207863
 H    -1.898781     4.276452     0.613040
 C    -2.638410     0.785345     2.276596
 C    -3.268583     0.054940     1.340474
 H    -3.458810    -1.008754     1.534203
 C    -3.811788     0.637737     0.094461
 C    -5.106022     0.087700    -0.417532
 C    -6.243523     0.911592    -0.357428
 C    -5.152688    -1.205714    -0.963840
 C    -7.455979     0.431428    -0.879164
 C    -6.385494    -1.699540    -1.428283
 C    -7.533088    -0.885591    -1.371375
 O    -3.247403     1.574875    -0.455623
 H    -0.127240     4.103076     0.835223
 C    -3.901086    -2.028584    -1.077019
 H    -3.763969    -2.413146    -2.100800
 H    -2.984630    -1.456978    -0.868026
 H    -3.918281    -2.910337    -0.410924
 C    -6.491463    -3.083636    -2.001036
 H    -5.519633    -3.583881    -2.095151
 H    -7.124483    -3.736303    -1.373776
 H    -6.948511    -3.077436    -3.005024
 C    -8.849936    -1.416455    -1.859230
 H    -9.026691    -1.160460    -2.920795
 H    -8.913446    -2.510819    -1.785724
 H    -9.699025    -1.009280    -1.290633
 C    -8.668844     1.317541    -0.914895
 H    -9.271986     1.144122    -1.818920
 H    -9.338366     1.152459    -0.049943
 H    -8.404919     2.384403    -0.916889
 C    -6.173556     2.270508     0.280527
 H    -7.095701     2.508338     0.831908
 H    -5.349984     2.347154     1.005956
 H    -6.018828     3.075042    -0.459937
  116
si_ZS_A_Ir_HNa	E = 	-3013.784724	; G =	-3012,833382	; H = 	-3012,548467
 C     2.475392     0.294810     1.562580
 C     1.899465     1.386754     0.633057
 H     3.522287     0.120843     1.212629
 H     0.983654     1.756162     1.143620
Ir     1.825651    -1.416289    -0.650927
 H     0.203516    -1.584680    -0.620045
 C     2.346960    -3.435846    -1.191648
 C     2.133030    -2.671420    -2.409054
 C     3.487466    -2.855091    -0.519834
 C     3.101134    -1.616456    -2.428507
 C     3.986800    -1.759191    -1.290238
 N     1.632000    -0.869557     1.399234
 N     1.564523     0.741931    -0.652894
 H     2.015695    -1.617865     1.981545
 S     0.146208     1.248574    -1.253228
 O    -0.973101     1.082322    -0.275825
 O    -0.083943     0.685144    -2.586849
 C     0.317387     3.019251    -1.458690
 C     1.238473     3.486518    -2.396371
 C    -0.450230     3.897870    -0.700181
 C     1.397402     4.857215    -2.565994
 H     1.831778     2.774248    -2.978419
 C    -0.285433     5.271011    -0.879769
 H    -1.165991     3.499378     0.024256
 C     0.637267     5.748755    -1.807061
 H     2.122099     5.234577    -3.293109
 H    -0.882094     5.971493    -0.288170
 H     0.767643     6.826585    -1.941629
 C     2.843502     2.556748     0.486765
 C     3.933856     2.487726    -0.386367
 C     2.678112     3.708528     1.260063
 C     4.835872     3.543600    -0.485049
 H     4.055617     1.590894    -1.002852
 C     3.575154     4.770939     1.160121
 H     1.829159     3.772714     1.951813
 C     4.657366     4.691973     0.286630
 H     5.683162     3.473687    -1.174813
 H     3.424347     5.668282     1.768288
 H     5.362183     5.525270     0.205665
 C     2.573578     0.796966     2.987676
 C     3.792643     1.254752     3.498350
 C     1.444738     0.866550     3.813251
 C     3.884049     1.770469     4.789970
 H     4.683751     1.215197     2.860176
 C     1.529905     1.378902     5.105260
 H     0.477603     0.516613     3.434077
 C     2.752009     1.834287     5.599266
 H     4.848325     2.125773     5.166311
 H     0.633464     1.426649     5.731602
 H     2.820674     2.237644     6.614142
 C     5.240237    -0.996580    -1.026593
 H     5.306403    -0.094153    -1.654738
 H     5.328030    -0.667978     0.023581
 H     6.138906    -1.601750    -1.248763
 C     3.215336    -0.570605    -3.482167
 H     3.901963    -0.881967    -4.289993
 H     2.235152    -0.350289    -3.931671
 H     3.600581     0.374736    -3.066676
 C     1.136208    -2.963182    -3.478095
 H     1.591255    -3.516733    -4.319857
 H     0.307196    -3.579681    -3.096354
 H     0.694796    -2.038833    -3.883117
 C     1.645258    -4.689646    -0.795573
 H     2.137914    -5.586907    -1.214546
 H     1.620019    -4.807780     0.299807
 H     0.596844    -4.699581    -1.130601
 C     4.080196    -3.351309     0.752918
 H     4.844224    -4.125834     0.560501
 H     4.573841    -2.544233     1.318438
 H     3.318658    -3.803860     1.408204
Na    -0.716764    -0.654507     1.204803
 C    -2.303847    -3.852412    -1.032999
 O    -1.896684    -4.931408    -0.228107
 C    -2.509535    -4.785517     1.026848
 C    -2.505818    -3.288256     1.305980
 H    -1.461948    -3.530933    -1.674723
 H    -3.143020    -4.137270    -1.702640
 H    -3.555805    -5.160341     1.013872
 H    -1.948194    -5.368404     1.774224
 H    -3.314201    -2.977429     1.997455
 O    -1.259732    -2.843553     1.801045
 C    -1.097031    -3.029295     3.182571
 H    -1.149615    -4.095326     3.473852
 H    -1.864041    -2.473369     3.758895
 C    -2.716647    -2.755234    -0.094283
 C    -3.246571    -1.580838    -0.474249
 H    -3.443810    -1.416893    -1.540377
 C    -3.676768    -0.542267     0.483783
 C    -4.920385     0.226129     0.163005
 C    -6.010663     0.088419     1.045261
 C    -4.982518     1.071180    -0.960842
 C    -7.180263     0.828151     0.805527
 C    -6.176049     1.773164    -1.214131
 C    -7.272710     1.638505    -0.342054
 O    -3.086150    -0.385722     1.546432
 H    -0.100580    -2.652047     3.459492
 C    -3.798041     1.248983    -1.867766
 H    -3.530836     2.313966    -1.973124
 H    -2.887140     0.760589    -1.501723
 H    -4.001031     0.876400    -2.887329
 C    -6.294240     2.685801    -2.401041
 H    -5.341092     2.836806    -2.922231
 H    -7.006248     2.294286    -3.149756
 H    -6.664528     3.683957    -2.112828
 C    -8.549022     2.370445    -0.641564
 H    -8.554034     3.386293    -0.203427
 H    -8.710175     2.495736    -1.721804
 H    -9.433231     1.849157    -0.247894
 C    -8.327563     0.761963     1.774332
 H    -8.845192     1.729044     1.860668
 H    -9.090596     0.018243     1.477186
 H    -7.999503     0.494354     2.788459
 C    -5.958367    -0.873506     2.199760
 H    -6.929816    -1.366213     2.356279
 H    -5.221755    -1.674990     2.045174
 H    -5.687690    -0.376709     3.148138
   15
tBuOH	E=	-233.6059905	 ; G =	0.089595	 ; H =	0.147709
 C    -3.491006     0.719446     0.000012
 C    -2.975662     1.414963     1.251119
 H    -3.290405     2.473862     1.268840
 H    -3.375963     0.926804     2.154761
 H    -1.874254     1.396332     1.305516
 C    -2.975520     1.414819    -1.251118
 H    -1.874103     1.396236    -1.305359
 H    -3.375671     0.926517    -2.154749
 H    -3.290317     2.473698    -1.269028
 C    -3.097312    -0.744370     0.000120
 H    -3.503016    -1.250183     0.891355
 H    -3.502903    -1.250280    -0.891112
 H    -2.001643    -0.863065     0.000196
 O    -4.913271     0.729409    -0.000069
 H    -5.196917     1.652206    -0.000026
   15
tBuONa	E=	-395.3132685	 ; G =	0.070301	 ; H =	0.137824
 C     0.615434    -0.000298    -0.000403
 C     1.159271     0.333357    -1.398161
 H     0.786030    -0.405102    -2.130267
 H     0.794464     1.327424    -1.713226
 H     2.264422     0.340343    -1.450348
 C     1.158687    -1.378092     0.408755
 H     2.263631    -1.430304     0.420260
 H     0.791585    -1.640111     1.417369
 H     0.785999    -2.147733    -0.290715
 C     1.157877     1.043718     0.988043
 H     0.787068     2.047067     0.712564
 H     0.789435     0.821346     2.005605
 H     2.262748     1.083349     1.023658
 O    -0.745474    -0.000870    -0.000946
Na    -2.728997    -0.002494    -0.001986
  116
 TS_Ir_HNa_B_MeONa_conf2	E = 	-3013.741987	; G =	-3012.786493	; H =	-3012.50957
 C     2.506729    -0.218866     1.492011
 C     2.110844     1.058500     0.714483
 H     3.430515    -0.590409     0.993643
 H     1.308757     1.535845     1.320598
Ir     1.308718    -1.535821    -0.726872
 H    -0.510230    -1.291623    -0.565037
 C     1.398182    -3.579672    -1.519450
 C     1.356643    -2.668323    -2.653915
 C     2.592190    -3.284818    -0.772554
 C     2.486079    -1.808749    -2.559941
 C     3.286139    -2.199110    -1.416352
 N     1.384292    -1.130275     1.337854
 N     1.595793     0.600700    -0.587959
 H     1.609343    -1.986043     1.851362
 S     0.352003     1.491192    -1.155840
 O    -0.653688     1.712195    -0.083639
 O    -0.124301     0.924326    -2.420813
 C     1.025987     3.102073    -1.533818
 C     1.696946     3.272912    -2.744354
 C     0.916767     4.140626    -0.613823
 C     2.281525     4.502744    -3.026820
 H     1.754426     2.444053    -3.456262
 C     1.512685     5.366517    -0.903519
 H     0.368663     3.984383     0.319719
 C     2.195408     5.546140    -2.104282
 H     2.807941     4.650201    -3.974209
 H     1.439852     6.187502    -0.184524
 H     2.662068     6.510130    -2.327066
 C     3.232658     2.070385     0.630544
 C     4.121736     2.108066    -0.446328
 C     3.417277     2.978642     1.679620
 C     5.177327     3.018493    -0.467933
 H     3.955921     1.428990    -1.289377
 C     4.471587     3.887218     1.663713
 H     2.720622     2.970539     2.527012
 C     5.357352     3.910096     0.587558
 H     5.859363     3.037929    -1.323888
 H     4.597820     4.588588     2.494139
 H     6.182924     4.628036     0.567734
 C     2.892103     0.063721     2.925786
 C     4.240764     0.232010     3.260276
 C     1.938394     0.210466     3.939527
 C     4.625574     0.562349     4.557060
 H     5.000752     0.117447     2.477573
 C     2.316836     0.541067     5.239066
 H     0.876904     0.054911     3.718665
 C     3.662703     0.724453     5.551348
 H     5.685789     0.695114     4.792934
 H     1.553029     0.653950     6.014585
 H     3.960904     0.985496     6.571121
 C     4.639308    -1.680979    -1.078470
 H     4.708158    -0.587815    -1.190954
 H     4.929274    -1.922678    -0.043793
 H     5.406993    -2.123455    -1.739377
 C     2.809368    -0.721560    -3.522226
 H     3.313310    -1.122797    -4.419966
 H     1.893618    -0.203307    -3.847768
 H     3.480478     0.028514    -3.075753
 C     0.412032    -2.687981    -3.810082
 H     0.968506    -2.796001    -4.757691
 H    -0.289939    -3.533293    -3.755587
 H    -0.179794    -1.761018    -3.886467
 C     0.534329    -4.775958    -1.302585
 H     0.860655    -5.607831    -1.953534
 H     0.600336    -5.139854    -0.264797
 H    -0.530817    -4.601576    -1.515404
 C     3.054479    -4.008788     0.443871
 H     3.669065    -4.886371     0.176529
 H     3.669693    -3.366899     1.095003
 H     2.206721    -4.374895     1.045590
Na    -0.688915     0.036269     1.611940
 C    -2.211575    -2.588541    -1.510688
 O    -2.782046    -3.773058    -0.957894
 C    -2.869850    -3.659240     0.441192
 C    -1.790494    -2.642155     0.799544
 H    -1.279422    -2.852111    -2.026667
 H    -2.895594    -2.146102    -2.253617
 H    -3.862969    -3.289338     0.775178
 H    -2.700320    -4.654410     0.888879
 C    -1.971772    -1.645746    -0.340824
 C    -2.892754    -0.576490    -0.301174
 H    -3.373646    -0.368138    -1.265394
 C    -3.385374     0.277999     0.749310
 C    -4.774662     0.812107     0.495911
 C    -5.843135     0.201080     1.172976
 C    -4.983904     1.887368    -0.381810
 C    -7.152196     0.664296     0.949557
 C    -6.298814     2.332626    -0.615402
 C    -7.381493     1.699018     0.023862
 O    -2.829853     0.561238     1.819060
 C    -3.819234     2.548156    -1.063998
 H    -2.848232     2.151566    -0.735025
 H    -3.863383     2.431396    -2.161871
 H    -3.795400     3.633527    -0.866524
 C    -6.560614     3.476782    -1.553422
 H    -6.968200     3.131986    -2.521978
 H    -7.293259     4.189900    -1.141406
 H    -5.653146     4.050629    -1.782471
 C    -8.787181     2.135200    -0.280722
 H    -9.507291     1.307955    -0.195511
 H    -9.135803     2.932667     0.402812
 H    -8.886744     2.531607    -1.301581
 C    -8.303144     0.039212     1.686254
 H    -9.098198     0.766686     1.909327
 H    -8.773014    -0.780779     1.110526
 H    -7.993411    -0.391461     2.649074
 C    -5.608348    -0.953823     2.106781
 H    -5.850491    -0.688063     3.151366
 H    -6.243404    -1.818750     1.847586
 H    -4.563779    -1.295713     2.109946
 O    -1.867975    -2.073446     2.070867
 C    -1.584281    -2.968782     3.110079
 H    -1.540588    -2.401046     4.051012
 H    -2.365200    -3.745477     3.216672
 H    -0.608749    -3.474668     2.957699
 H    -0.801084    -3.134897     0.673506
  116
 TS_Ir_HNa_B_MeONa	E = 	-3013.743948	; G =	-3012.786316	; H =	-3012.508334
 C     2.507832     1.758445    -0.574882
 C     2.435996     0.642388    -1.644270
 H     3.504402     1.667970    -0.084710
 H     1.852055     1.031335    -2.502777
Ir     1.570933    -0.426600     1.057968
 H    -0.277790    -0.316106     1.023277
 C     1.930661    -0.839731     3.196276
 C     1.865887    -2.118958     2.505527
 C     3.035017    -0.108225     2.641871
 C     2.894253    -2.137821     1.524129
 C     3.647907    -0.903602     1.611140
 N     1.430746     1.545008     0.385354
 N     1.734506    -0.528892    -1.071649
 H     1.593745     2.200340     1.155282
 S     0.480709    -0.982259    -2.007530
 O     0.895054    -1.065487    -3.415044
 O    -0.736191    -0.160409    -1.766267
 C     0.103468    -2.641005    -1.465084
 C    -0.930108    -2.865836    -0.560942
 C     0.830264    -3.696788    -2.012719
 C    -1.218396    -4.172807    -0.172411
 H    -1.510742    -2.018096    -0.187499
 C     0.534709    -4.999286    -1.618454
 H     1.610795    -3.496518    -2.752354
 C    -0.483419    -5.236608    -0.694930
 H    -2.030797    -4.360840     0.536796
 H     1.096590    -5.835748    -2.043770
 H    -0.716544    -6.261689    -0.392221
 C     3.798197     0.279058    -2.214823
 C     4.073676    -1.027293    -2.630592
 C     4.805123     1.241228    -2.364252
 C     5.320259    -1.371526    -3.147566
 H     3.290100    -1.781735    -2.531532
 C     6.054424     0.900486    -2.879911
 H     4.622579     2.280055    -2.071178
 C     6.321648    -0.410064    -3.268453
 H     5.510115    -2.403103    -3.460737
 H     6.825796     1.670835    -2.977698
 H     7.303330    -0.679338    -3.669777
 C     2.412644     3.179127    -1.098444
 C     3.179225     4.179067    -0.489290
 C     1.490850     3.562199    -2.081762
 C     3.032373     5.518893    -0.843626
 H     3.909861     3.893303     0.278251
 C     1.338806     4.900905    -2.438743
 H     0.890029     2.806247    -2.603402
 C     2.107268     5.885068    -1.818643
 H     3.646058     6.281938    -0.355033
 H     0.617251     5.175089    -3.214190
 H     1.989674     6.935320    -2.101079
 C     4.936345    -0.621314     0.923263
 H     4.976948    -1.062666    -0.084403
 H     5.126921     0.458696     0.817293
 H     5.779707    -1.043229     1.500934
 C     3.217923    -3.270176     0.616785
 H     4.054286    -3.868431     1.021562
 H     2.357094    -3.943715     0.482746
 H     3.522139    -2.911821    -0.380132
 C     1.020198    -3.292336     2.874297
 H     1.654717    -4.125906     3.224423
 H     0.324826    -3.059389     3.694337
 H     0.427616    -3.674093     2.026464
 C     1.191630    -0.464522     4.436150
 H     1.647414    -0.952870     5.317121
 H     1.231064     0.621098     4.621803
 H     0.129439    -0.750493     4.424788
 C     3.504407     1.232812     3.085883
 H     4.258144     1.143377     3.887980
 H     3.976848     1.792865     2.262276
 H     2.680000     1.847655     3.481798
Na    -0.712032     1.800034    -0.545705
 C    -1.802392    -1.065030     2.668561
 O    -2.135732    -0.367595     3.863974
 C    -2.257520     1.009374     3.601047
 C    -1.379296     1.236573     2.372631
 H    -0.850142    -1.595751     2.816686
 H    -2.575388    -1.820042     2.441605
 H    -3.304925     1.305382     3.379208
 H    -1.917267     1.568987     4.490133
 C    -1.714323    -0.013723     1.569228
 C    -2.784383    -0.089560     0.652448
 H    -3.313244    -1.052037     0.663204
 C    -3.396086     0.838395    -0.270317
 C    -4.822327     0.494718    -0.630578
 C    -5.855666     1.176941     0.031985
 C    -5.094836    -0.459238    -1.622452
 C    -7.191929     0.867483    -0.279479
 C    -6.434406    -0.765785    -1.928066
 C    -7.478322    -0.131811    -1.229256
 O    -2.905832     1.868337    -0.745446
 C    -3.975383    -1.145960    -2.351233
 H    -2.979242    -0.798515    -2.039638
 H    -4.007089    -2.242222    -2.214816
 H    -4.033503    -0.970229    -3.439461
 C    -6.745238    -1.780604    -2.991324
 H    -6.872409    -2.796583    -2.571615
 H    -7.670754    -1.544784    -3.537899
 H    -5.945593    -1.852171    -3.741950
 C    -8.904158    -0.528040    -1.494130
 H    -9.549167    -0.365682    -0.618650
 H    -9.352047     0.043405    -2.329254
 H    -8.994314    -1.592677    -1.756082
 C    -8.313559     1.593427     0.408720
 H    -9.158043     1.788135    -0.270266
 H    -8.719348     1.021666     1.264578
 H    -7.997928     2.568559     0.804770
 C    -5.543068     2.209289     1.079765
 H    -5.903577     3.210548     0.785129
 H    -6.025739     1.973178     2.044336
 H    -4.464571     2.313562     1.263540
 O    -1.583371     2.427206     1.677977
 C    -1.229055     3.574234     2.400038
 H    -1.260346     4.434675     1.715790
 H    -1.928119     3.774821     3.234055
 H    -0.204601     3.495270     2.818814
 H    -0.318069     1.172157     2.696696
  116
 TS_Ir_HNa_B	E = 	-3013.740014	; G =	-3012.78692	; H =	-3012.506087
 C    -2.212371     2.038687    -0.210938
 C    -2.337422     1.426641     1.206939
 H    -3.201260     1.903620    -0.704217
 H    -1.716008     2.035326     1.895173
Ir    -1.605618    -0.714083    -0.820224
 H     0.260695    -0.823974    -0.764114
 C    -2.035332    -1.865963    -2.657448
 C    -2.172146    -2.769523    -1.525747
 C    -2.998056    -0.817553    -2.495167
 C    -3.198124    -2.257242    -0.685729
 C    -3.732198    -1.049326    -1.280695
 N    -1.169798     1.322574    -0.940462
 N    -1.813664     0.038182     1.182733
 H    -1.215026     1.645493    -1.911013
 S    -0.713360    -0.181685     2.362278
 O    -1.248621     0.252208     3.659468
 O     0.613739     0.410129     2.025590
 C    -0.473665    -1.947477     2.444714
 C     0.709939    -2.509564     1.977216
 C    -1.443429    -2.722165     3.079166
 C     0.905074    -3.883360     2.106306
 H     1.467177    -1.863122     1.523438
 C    -1.238618    -4.093220     3.205048
 H    -2.347419    -2.252491     3.477438
 C    -0.069321    -4.674177     2.712643
 H     1.829666    -4.336925     1.736248
 H    -1.992958    -4.711688     3.699935
 H     0.090069    -5.751325     2.817301
 C    -3.752070     1.513221     1.762135
 C    -4.239889     0.543489     2.644154
 C    -4.597878     2.579074     1.428854
 C    -5.538264     0.611224     3.144116
 H    -3.580588    -0.274308     2.940970
 C    -5.897712     2.650236     1.926866
 H    -4.247914     3.375833     0.765435
 C    -6.379503     1.660448     2.779612
 H    -5.894642    -0.164254     3.829514
 H    -6.538343     3.490870     1.642718
 H    -7.401235     1.712849     3.167565
 C    -1.908931     3.525087    -0.258167
 C    -2.495536     4.303115    -1.263046
 C    -0.971991     4.137134     0.584556
 C    -2.160078     5.645441    -1.426984
 H    -3.237186     3.840991    -1.926806
 C    -0.631165     5.479012     0.423905
 H    -0.509661     3.574881     1.405539
 C    -1.222582     6.238129    -0.584162
 H    -2.636320     6.232940    -2.217762
 H     0.098649     5.935478     1.099107
 H    -0.957010     7.292028    -0.707504
 C    -4.963302    -0.339328    -0.842455
 H    -5.091825    -0.361008     0.250324
 H    -4.972355     0.716985    -1.154680
 H    -5.856581    -0.815854    -1.287573
 C    -3.735121    -2.885933     0.548550
 H    -4.686207    -3.405849     0.333934
 H    -3.037522    -3.625252     0.969217
 H    -3.944549    -2.132282     1.324731
 C    -1.490554    -4.085127    -1.373191
 H    -2.147235    -4.904224    -1.719087
 H    -0.568697    -4.139521    -1.971649
 H    -1.231124    -4.301701    -0.323375
 C    -1.274759    -2.135418    -3.908591
 H    -1.908690    -2.693502    -4.622063
 H    -0.967605    -1.207859    -4.419179
 H    -0.377724    -2.740511    -3.719172
 C    -3.236178     0.290990    -3.458585
 H    -3.967653    -0.008408    -4.229899
 H    -3.640455     1.187795    -2.961805
 H    -2.311258     0.580564    -3.983677
Na     0.879013     1.547870     0.114503
 C     1.638678    -2.630504    -1.275923
 O     1.543059    -2.978483    -2.640155
 C     2.118873    -1.929460    -3.369793
 C     1.637621    -0.655564    -2.684496
 H     0.768312    -3.041776    -0.742260
 H     2.551315    -3.078140    -0.835108
 H     3.229894    -1.954276    -3.334870
 H     1.802806    -1.997956    -4.423498
 H     0.577352    -0.480707    -2.948424
 C     1.729578    -1.098911    -1.204829
 C     2.767469    -0.655796    -0.355152
 H     3.212936    -1.426746     0.287509
 C     3.430144     0.612130    -0.260476
 C     4.836069     0.580633     0.286335
 C     5.893960     0.778212    -0.618464
 C     5.073504     0.398705     1.659336
 C     7.215077     0.786496    -0.137708
 C     6.401775     0.371815     2.126371
 C     7.468340     0.536011     1.223554
 O     2.949993     1.707046    -0.605550
 C     3.931179     0.245960     2.623471
 H     3.968486     1.006211     3.422159
 H     2.944532     0.345457     2.151013
 H     3.942557    -0.736288     3.129633
 C     6.697871     0.169765     3.585635
 H     7.117299    -0.833310     3.786584
 H     7.437815     0.896704     3.959768
 H     5.807093     0.269634     4.218900
 C     8.883751     0.456680     1.721548
 H     8.984376    -0.226408     2.577581
 H     9.577922     0.096106     0.948399
 H     9.263349     1.440423     2.057378
 C     8.357047     1.064293    -1.074560
 H     9.158642     1.637937    -0.584635
 H     8.821311     0.137725    -1.462112
 H     8.042121     1.650711    -1.949052
 C     5.621686     0.970171    -2.083435
 H     6.345844     0.422018    -2.707061
 H     4.617631     0.633032    -2.377194
 H     5.689693     2.035000    -2.373608
 O     2.422982     0.414361    -3.090373
 C     1.739093     1.602174    -3.354890
 H     2.482103     2.374708    -3.602760
 H     1.046260     1.492238    -4.215026
 H     1.158152     1.967340    -2.487205
  116
  TS_Ir_HNa_C	E = 	-3013.748885	; G =	-3012.793003	; H =	-3012.514661
 C    -1.111922     1.868448    -0.653320
 C    -2.329401     1.383553     0.179646
 H    -1.459990     1.937380    -1.709731
 H    -2.270586     1.880689     1.167782
Ir    -0.823373    -0.979769    -1.005479
 H     0.370955    -1.484494     0.222119
 C    -0.030032    -2.205200    -2.622705
 C    -1.161949    -2.911975    -2.044747
 C    -0.517729    -0.960693    -3.150173
 C    -2.308751    -2.079591    -2.197470
 C    -1.937651    -0.878373    -2.916531
 N    -0.041073     0.888847    -0.508879
 N    -2.238754    -0.074145     0.362762
 H     0.686086     1.144514    -1.181797
 S    -2.256353    -0.569829     1.905066
 O    -1.305640     0.219781     2.747973
 O    -2.122088    -2.026150     1.946245
 C    -3.870594    -0.169654     2.566741
 C    -4.912485    -1.074621     2.364175
 C    -4.082992     1.034222     3.234771
 C    -6.189582    -0.752209     2.811674
 H    -4.716453    -2.024501     1.857885
 C    -5.367312     1.351206     3.671842
 H    -3.245156     1.712357     3.418247
 C    -6.418885     0.463529     3.456332
 H    -7.012117    -1.456955     2.659726
 H    -5.544748     2.296383     4.192591
 H    -7.425468     0.716262     3.801800
 C    -3.655721     1.822826    -0.421929
 C    -4.758660     0.965782    -0.455475
 C    -3.815068     3.119026    -0.929864
 C    -5.981095     1.381415    -0.980003
 H    -4.641525    -0.050414    -0.072983
 C    -5.032606     3.535455    -1.464153
 H    -2.977079     3.824093    -0.910842
 C    -6.123545     2.668476    -1.492642
 H    -6.828169     0.687629    -0.989516
 H    -5.128802     4.551541    -1.859253
 H    -7.080292     2.997254    -1.909300
 C    -0.557612     3.236199    -0.295385
 C     0.017476     4.005449    -1.314178
 C    -0.460833     3.712199     1.019566
 C     0.674937     5.201289    -1.035235
 H    -0.052943     3.648450    -2.349413
 C     0.201665     4.905857     1.305401
 H    -0.930503     3.163977     1.847436
 C     0.775076     5.653868     0.279328
 H     1.113711     5.784244    -1.850779
 H     0.261106     5.256719     2.340002
 H     1.292323     6.591224     0.503157
 C    -2.858398     0.155338    -3.463273
 H    -3.743450     0.309993    -2.826465
 H    -2.362308     1.133586    -3.572558
 H    -3.221952    -0.133005    -4.466930
 C    -3.676466    -2.438214    -1.732693
 H    -4.120527    -3.218642    -2.376272
 H    -3.652632    -2.830632    -0.702851
 H    -4.354277    -1.571738    -1.747946
 C    -1.192455    -4.295040    -1.489311
 H    -1.801157    -4.964486    -2.123788
 H    -0.186782    -4.738218    -1.435489
 H    -1.621122    -4.321720    -0.473643
 C     1.350011    -2.724133    -2.830926
 H     1.521294    -2.960436    -3.896794
 H     2.118511    -1.995360    -2.525948
 H     1.538728    -3.639592    -2.255912
 C     0.311166     0.047131    -3.866607
 H     0.340477    -0.160505    -4.951274
 H    -0.086445     1.068013    -3.744625
 H     1.352045     0.044183    -3.504185
Na     0.587256     1.028759     1.789359
 C     1.266089    -1.915865     2.413016
 O     0.935849    -3.245382     2.737607
 C     1.784566    -4.050157     1.982253
 C     1.759210    -3.414574     0.592659
 H     0.388252    -1.293608     2.638969
 H     2.108429    -1.558745     3.042181
 H     2.832853    -4.035941     2.364929
 H     1.414400    -5.087469     2.006935
 H     0.810102    -3.708001     0.101150
 O     2.849754    -3.742032    -0.213575
 C     2.956311    -5.105055    -0.493472
 H     1.999210    -5.537821    -0.853090
 H     3.281528    -5.697798     0.384174
 C     1.725058    -1.926278     0.954994
 C     2.778474    -1.117328     0.500241
 H     3.327793    -1.454963    -0.385249
 C     3.270552     0.028676     1.179694
 C     4.595653     0.589299     0.731836
 C     5.783191     0.037073     1.237323
 C     4.619039     1.696814    -0.129928
 C     7.018021     0.585058     0.843627
 C     5.856041     2.234589    -0.528502
 C     7.053807     1.654286    -0.071169
 O     2.698115     0.580834     2.147101
 H     3.709307    -5.235584    -1.285618
 C     8.296680     0.027873     1.402885
 H     9.056488     0.808852     1.558869
 H     8.144796    -0.460612     2.375647
 H     8.750838    -0.730143     0.737100
 C     5.745071    -1.122395     2.192284
 H     4.732124    -1.531981     2.315294
 H     6.386228    -1.953754     1.853747
 H     6.100760    -0.835884     3.197884
 C     8.375913     2.169875    -0.568253
 H     8.774712     2.988301     0.060519
 H     9.144645     1.383677    -0.588375
 H     8.306532     2.563734    -1.592912
 C     5.887369     3.428565    -1.440114
 H     6.762532     4.069659    -1.258180
 H     5.918773     3.138663    -2.507816
 H     4.999648     4.065352    -1.313649
 C     3.337236     2.300870    -0.627894
 H     2.463608     1.690389    -0.359573
 H     3.160215     3.307986    -0.207033
 H     3.326682     2.414313    -1.726462
  116
TS_re_ZS_A_Ir_HNa	E = 	-3013.749078	; G =	-3012,795838	; H = 	-3012,515292
 C    -1.031173     1.939955    -0.244704
 C    -2.317007     1.314878     0.361480
 H    -1.299035     2.302198    -1.264588
 H    -2.354898     1.610992     1.426087
Ir    -0.814647    -0.775447    -1.233774
 H     0.344671    -1.584346    -0.128876
 C     0.003094    -1.649198    -3.056006
 C    -1.180382    -2.414130    -2.694150
 C    -0.414763    -0.297459    -3.307636
 C    -2.287091    -1.516559    -2.698847
 C    -1.839548    -0.204786    -3.112815
 N    -0.002484     0.908806    -0.301648
 N    -2.245349    -0.154750     0.274956
 H     0.773393     1.289996    -0.849050
 S    -2.285424    -0.895614     1.714814
 O    -1.309119    -0.307761     2.683739
 O    -2.219384    -2.347097     1.525964
 C    -3.892692    -0.539618     2.420472
 C    -4.971350    -1.336051     2.034815
 C    -4.066975     0.533387     3.291418
 C    -6.244150    -1.032723     2.506730
 H    -4.807860    -2.186403     1.366663
 C    -5.347218     0.834036     3.751861
 H    -3.204287     1.123414     3.611936
 C    -6.433722     0.057686     3.355743
 H    -7.094900    -1.652359     2.210193
 H    -5.494414     1.678973     4.429913
 H    -7.436947     0.298597     3.718069
 C    -3.588055     1.879595    -0.252888
 C    -4.711811     1.076605    -0.463044
 C    -3.675809     3.236382    -0.591106
 C    -5.882104     1.601433    -1.008176
 H    -4.649577     0.015998    -0.210691
 C    -4.840666     3.763404    -1.144451
 H    -2.820309     3.900046    -0.426901
 C    -5.949757     2.947341    -1.360524
 H    -6.746134     0.947744    -1.164793
 H    -4.880368     4.824086    -1.410025
 H    -6.863203     3.361021    -1.797617
 C    -0.460363     3.134563     0.504292
 C     0.303773     4.058908    -0.219495
 C    -0.522665     3.286152     1.896961
 C     1.000385     5.081646     0.418862
 H     0.358713     3.958647    -1.310978
 C     0.173875     4.309469     2.541081
 H    -1.131938     2.606740     2.506353
 C     0.943578     5.207205     1.805859
 H     1.595708     5.785180    -0.170454
 H     0.108520     4.405020     3.629035
 H     1.493746     6.005237     2.311798
 C    -2.685088     0.964302    -3.477112
 H    -3.639109     0.982821    -2.928433
 H    -2.174858     1.921200    -3.279383
 H    -2.925334     0.946983    -4.556599
 C    -3.687543    -1.915122    -2.393578
 H    -4.120454    -2.492785    -3.229882
 H    -3.732988    -2.551033    -1.494420
 H    -4.334491    -1.042376    -2.224225
 C    -1.301947    -3.887756    -2.491402
 H    -1.987818    -4.328178    -3.237073
 H    -0.337921    -4.404537    -2.605105
 H    -1.698506    -4.142528    -1.494305
 C     1.373332    -2.172864    -3.319213
 H     1.584722    -2.189941    -4.403263
 H     2.151534    -1.552009    -2.843703
 H     1.500798    -3.200515    -2.950531
 C     0.458666     0.813872    -3.773520
 H     0.339153     0.979637    -4.859097
 H     0.213029     1.767812    -3.275786
 H     1.521865     0.599670    -3.588233
Na     0.654020     0.601814     1.959918
 C     1.551436    -3.654629    -0.261078
 O     1.401106    -4.566889     0.791873
 C     0.616715    -3.896688     1.750187
 C     1.233042    -2.508058     1.842957
 H     2.448828    -3.923127    -0.842330
 H     0.670762    -3.691515    -0.926698
 H    -0.441725    -3.825823     1.429167
 H     0.667177    -4.438144     2.708014
 H     0.485601    -1.780877     2.207785
 O     2.365944    -2.520118     2.677538
 C     2.101338    -2.160867     3.993547
 H     1.371603    -2.836551     4.485886
 H     1.707522    -1.124989     4.075551
 C     1.684144    -2.276535     0.392516
 C     2.795139    -1.498788     0.053815
 H     3.338933    -1.766201    -0.861240
 C     3.313339    -0.390999     0.784423
 C     4.653368     0.150743     0.361796
 C     4.747451     1.038305    -0.720570
 C     5.777469    -0.181924     1.133835
 C     5.993141     1.612966    -1.032679
 C     7.023084     0.383249     0.808692
 C     7.135328     1.252333    -0.293950
 O     2.760658     0.148685     1.761695
 H     3.044625    -2.207036     4.560122
 C     5.646842    -1.142584     2.283162
 H     5.697401    -0.621808     3.256682
 H     4.693461    -1.691321     2.263998
 H     6.454260    -1.892761     2.279305
 C     8.231822     0.061635     1.641771
 H     7.960943    -0.215074     2.670357
 H     8.812446    -0.784140     1.227798
 H     8.921851     0.915440     1.716913
 C     8.484799     1.784620    -0.690467
 H     8.738605     2.725927    -0.167567
 H     9.290452     1.070736    -0.464345
 H     8.546561     1.993587    -1.768283
 C     6.097516     2.616738    -2.147332
 H     6.863669     3.380101    -1.945863
 H     6.361212     2.148193    -3.114291
 H     5.153855     3.158807    -2.304313
 C     3.526255     1.382504    -1.528716
 H     3.743180     1.410327    -2.609347
 H     2.722499     0.644629    -1.377982
 H     3.115011     2.373560    -1.257371
  116
 TS_si_Ir_HNa_A_conf2	E = 	-3013.744281	; G =	-3012.787226	; H = 	-3012.510273
 C    -2.364591     1.784310    -0.801727
 C    -2.218674     1.738211     0.738990
 H    -3.409705     1.474140    -1.036503
 H    -1.530991     2.557376     1.030644
Ir    -1.625208    -0.994883    -0.480177
 H     0.284598    -1.143840    -0.672306
 C    -2.231317    -2.679877    -1.761651
 C    -2.088581    -3.191444    -0.405106
 C    -3.257781    -1.680133    -1.736063
 C    -2.990566    -2.478294     0.430547
 C    -3.739838    -1.542000    -0.387752
 N    -1.391091     0.869609    -1.372358
 N    -1.619963     0.439961     1.127349
 H    -1.572109     0.808745    -2.377639
 S    -0.329161     0.659282     2.090865
 O    -0.613461     1.659651     3.129020
 O     0.917564     0.908078     1.315565
 C    -0.127532    -0.910379     2.919410
 C     0.818599    -1.821628     2.465361
 C    -0.892508    -1.168686     4.056044
 C     0.976401    -3.032686     3.136323
 H     1.433274    -1.557815     1.602586
 C    -0.726584    -2.379484     4.722971
 H    -1.598637    -0.417706     4.422027
 C     0.200935    -3.313634     4.260338
 H     1.720954    -3.754694     2.785673
 H    -1.318710    -2.591456     5.617838
 H     0.331717    -4.261202     4.791151
 C    -3.520836     2.021586     1.471296
 C    -3.822546     1.379906     2.675823
 C    -4.444225     2.950794     0.975006
 C    -5.015096     1.631526     3.349665
 H    -3.106853     0.658092     3.074330
 C    -5.640009     3.204428     1.645145
 H    -4.235131     3.492010     0.046801
 C    -5.935787     2.540810     2.833474
 H    -5.226458     1.109991     4.288662
 H    -6.346477     3.930890     1.231458
 H    -6.875109     2.737767     3.359024
 C    -2.164759     3.149092    -1.432418
 C    -3.014280     3.570839    -2.460049
 C    -1.065937     3.956711    -1.110025
 C    -2.779880     4.762087    -3.146453
 H    -3.879740     2.949061    -2.722403
 C    -0.827313     5.147375    -1.791409
 H    -0.386270     3.662303    -0.300016
 C    -1.683129     5.553711    -2.815145
 H    -3.459009     5.073048    -3.946312
 H     0.033981     5.764612    -1.518433
 H    -1.495544     6.488894    -3.350909
 C    -4.933784    -0.767521     0.044066
 H    -4.867849    -0.445636     1.094337
 H    -5.087892     0.136525    -0.566699
 H    -5.845618    -1.385285    -0.054630
 C    -3.216172    -2.697058     1.884098
 H    -4.081563    -3.363426     2.052785
 H    -2.341616    -3.155945     2.371148
 H    -3.427854    -1.748843     2.404302
 C    -1.277420    -4.367134     0.012310
 H    -1.912235    -5.270758     0.061263
 H    -0.468267    -4.577996    -0.700856
 H    -0.836022    -4.232729     1.014040
 C    -1.644594    -3.236277    -3.012719
 H    -2.407631    -3.799664    -3.580553
 H    -1.269387    -2.435772    -3.671979
 H    -0.805351    -3.910943    -2.802490
 C    -3.773484    -0.953089    -2.926688
 H    -4.612690    -1.505175    -3.386392
 H    -4.149920     0.049937    -2.667885
 H    -2.997446    -0.839261    -3.700794
Na     0.856633     1.196674    -1.003872
 C     1.754661    -2.984350    -0.800186
 O     1.238222    -3.522262    -1.985097
 C     1.773553    -2.754137    -3.033950
 C     1.814451    -1.301909    -2.549831
 H     1.107003    -3.266839     0.044118
 H     2.772750    -3.390371    -0.604203
 H     2.804853    -3.095154    -3.269800
 H     1.155140    -2.891611    -3.936111
 H     2.749522    -0.810120    -2.882815
 O     0.737949    -0.508736    -2.983417
 C     0.885655    -0.030856    -4.289546
 H     0.927421    -0.847040    -5.038654
 H     1.801424     0.584173    -4.399925
 C     1.859694    -1.484847    -1.025676
 C     2.847581    -0.821522    -0.278342
 H     3.252916    -1.331405     0.605169
 C     3.516874     0.375461    -0.675646
 C     4.874885     0.643947    -0.082063
 C     5.971920    -0.148220    -0.467016
 C     5.030394     1.725662     0.800225
 C     7.239210     0.123721     0.082365
 C     6.308945     2.023082     1.304911
 C     7.399784     1.195826     0.981034
 O     3.058795     1.174834    -1.518662
 H     0.013003     0.598466    -4.523932
 C     3.843342     2.548867     1.209741
 H     2.900891     1.988693     1.131374
 H     3.915779     2.876170     2.257981
 H     3.739801     3.460984     0.594068
 C     6.504499     3.228001     2.182011
 H     6.377119     2.995149     3.255969
 H     7.507853     3.663667     2.066950
 H     5.788368     4.028311     1.945834
 C     8.750456     1.455473     1.586066
 H     9.322022     0.527727     1.735371
 H     9.374382     2.108673     0.946893
 H     8.681190     1.943288     2.568776
 C     8.436274    -0.710638    -0.276661
 H     9.285296    -0.088999    -0.608632
 H     8.801742    -1.295990     0.586380
 H     8.234562    -1.431002    -1.079321
 C     5.804913    -1.266032    -1.461365
 H     6.562733    -1.218886    -2.260229
 H     5.901834    -2.261211    -0.989515
 H     4.824611    -1.244895    -1.957215
  116
TS_si_ZS_A_Ir_HNa	E = 	-3013.75000025	; G =	-3012,792747	; H = 	-3012,516349
 C     2.163388     0.815132     1.633231
 C     1.888348     1.634383     0.342301
 H     3.258797     0.610924     1.652348
 H     1.106102     2.373965     0.598897
Ir     1.733525    -1.331165    -0.272517
 H    -0.120261    -1.667054    -0.238900
 C     2.512034    -3.378508    -0.387293
 C     2.405560    -2.872439    -1.746565
 C     3.431241    -2.536537     0.319663
 C     3.227923    -1.714677    -1.841889
 C     3.895973    -1.502737    -0.571533
 N     1.389787    -0.415130     1.570633
 N     1.388151     0.744072    -0.718864
 H     1.718094    -1.020323     2.328141
 S    -0.104217     1.127667    -1.231841
 O    -1.042660     1.296990    -0.088207
 O    -0.497642     0.211007    -2.306311
 C     0.026228     2.754626    -1.968836
 C     0.493907     2.850487    -3.279556
 C    -0.293864     3.893776    -1.233998
 C     0.667630     4.107051    -3.849854
 H     0.720363     1.939578    -3.842094
 C    -0.108023     5.148430    -1.811272
 H    -0.693300     3.794218    -0.220594
 C     0.376081     5.255274    -3.113033
 H     1.032258     4.192133    -4.877549
 H    -0.349682     6.049187    -1.240031
 H     0.519631     6.242326    -3.562094
 C     3.091817     2.447627    -0.107275
 C     3.424045     2.567600    -1.459645
 C     3.884635     3.127751     0.826899
 C     4.516828     3.329592    -1.869728
 H     2.816565     2.032670    -2.193571
 C     4.981648     3.884679     0.421623
 H     3.646245     3.069289     1.893991
 C     5.306209     3.987856    -0.929967
 H     4.754466     3.404530    -2.935947
 H     5.587840     4.401510     1.172209
 H     6.167730     4.582851    -1.247675
 C     1.833505     1.532114     2.928660
 C     2.707754     1.434327     4.015633
 C     0.613443     2.197540     3.118377
 C     2.380501     1.980362     5.256473
 H     3.666481     0.918022     3.879568
 C     0.281634     2.742960     4.356223
 H    -0.087907     2.305243     2.280134
 C     1.164133     2.635306     5.431535
 H     3.082135     1.893070     6.091816
 H    -0.674392     3.260991     4.480966
 H     0.903228     3.065190     6.403098
 C     4.996074    -0.538009    -0.299934
 H     4.875240     0.404480    -0.856273
 H     5.066054    -0.279115     0.768816
 H     5.971756    -0.968945    -0.591281
 C     3.415876    -0.896176    -3.070977
 H     4.067222    -1.417280    -3.795492
 H     2.454869    -0.697752    -3.572805
 H     3.881170     0.075077    -2.846014
 C     1.715566    -3.521657    -2.893721
 H     2.426069    -4.142879    -3.470228
 H     0.897824    -4.176707    -2.563000
 H     1.300894    -2.777157    -3.592861
 C     1.968538    -4.658523     0.144817
 H     2.771533    -5.412917     0.235840
 H     1.523957    -4.525252     1.145144
 H     1.191417    -5.064743    -0.514719
 C     3.867783    -2.743383     1.727296
 H     4.739221    -3.420717     1.774883
 H     4.165563    -1.800652     2.214700
 H     3.067818    -3.200448     2.332537
Na    -0.908674    -0.305238     1.694459
 C    -1.401210    -3.024216    -1.569212
 O    -0.859880    -4.231278    -1.096186
 C    -1.486188    -4.490161     0.134682
 C    -1.666042    -3.143624     0.840013
 H    -0.722730    -2.561402    -2.300793
 H    -2.376112    -3.213231    -2.071852
 H    -2.483714    -4.951448    -0.032988
 H    -0.876061    -5.205244     0.710988
 H    -2.656625    -3.092493     1.332567
 O    -0.690546    -2.848809     1.816196
 C    -0.925529    -3.478340     3.042761
 H    -0.939759    -4.583268     2.956213
 H    -1.888009    -3.156855     3.489512
 C    -1.637517    -2.165506    -0.340256
 C    -2.628689    -1.176371    -0.448185
 H    -2.879733    -0.821061    -1.454351
 C    -3.426165    -0.692473     0.630085
 C    -4.738724    -0.035676     0.294527
 C    -5.741327    -0.762340    -0.377763
 C    -4.967692     1.285331     0.723886
 C    -6.956849    -0.125147    -0.693032
 C    -6.213995     1.886874     0.473494
 C    -7.183316     1.201479    -0.281309
 O    -3.107178    -0.813206     1.835598
 H    -0.108692    -3.205478     3.728963
 C    -3.891611     2.064948     1.426686
 H    -2.889628     1.732260     1.124623
 H    -3.944618     3.136885     1.182390
 H    -3.961035     1.975719     2.525775
 C    -6.511139     3.256735     1.017954
 H    -6.240071     4.064384     0.311909
 H    -7.578789     3.382915     1.250563
 H    -5.964967     3.454645     1.951486
 C    -8.478938     1.872744    -0.639142
 H    -8.852842     1.550296    -1.622002
 H    -9.280477     1.645025     0.089004
 H    -8.387735     2.967226    -0.681790
 C    -8.033552    -0.836500    -1.463129
 H    -8.998467    -0.827574    -0.926918
 H    -8.219554    -0.353216    -2.438812
 H    -7.793224    -1.885163    -1.677263
 C    -5.547244    -2.212702    -0.733389
 H    -6.427420    -2.815648    -0.457465
 H    -5.384890    -2.362446    -1.816386
 H    -4.684794    -2.659373    -0.220188

