90
cmpd 1, E+ZPVE = -3359.003688260970 au, free E = -3359.082475841231 au
P 	  -0.063857089008	   0.411929706296	  -1.404526521915
Cl	   0.053666263221	  -1.270138559206	  -2.732189317480
C 	   1.403708818780	   0.326765406556	  -0.230245050098
C 	   0.810147530696	  -0.211183911951	   1.100852610119
H 	   0.846746099354	  -1.304981903180	   1.112410689667
H 	   1.382176262430	   0.129742476611	   1.971265054228
C 	  -0.653714916660	   0.242398349712	   1.194708497474
H 	  -0.681824536528	   1.328641345856	   1.358546022076
H 	  -1.152136414357	  -0.209825839430	   2.060466392712
C 	  -1.360938687354	  -0.138320769248	  -0.139149322253
Si	   2.904993507419	  -0.747495087862	  -0.834231174906
C 	   3.447142166747	  -0.352240309505	  -2.601620878759
H 	   3.839402917717	  -1.274176405881	  -3.046329971859
H 	   4.226329630675	   0.410361181962	  -2.671617357688
H 	   2.604526413018	  -0.029743523185	  -3.219819909911
C 	   2.593300109076	  -2.593515669459	  -0.744408033742
H 	   1.891727337813	  -2.923956003614	  -1.509907146379
H 	   2.221914893911	  -2.941646540026	   0.222088890365
H 	   3.558830406650	  -3.084185756418	  -0.921140193092
C 	   4.329459647497	  -0.466929905915	   0.380361096598
C 	   5.525271983147	   0.184736943971	   0.047346123801
H 	   5.683531883222	   0.544040041571	  -0.966790579823
C 	   6.531293317943	   0.388941160298	   0.992169112834
H 	   7.446099832547	   0.903623336397	   0.707933149649
C 	   6.362941181994	  -0.065869622065	   2.298644784261
H 	   7.141734659271	   0.097927474330	   3.039384207524
C 	   5.194088614696	  -0.743174375284	   2.647388897874
H 	   5.061443800464	  -1.113615460483	   3.661244312029
C 	   4.196829380885	  -0.944245708387	   1.696447058534
H 	   3.294988460340	  -1.479080184315	   1.987441195683
Si	   2.050705086662	   2.151054864556	  -0.007957379366
C 	   3.192233746184	   2.681888483189	  -1.413909262372
H 	   3.315232489841	   3.769268350220	  -1.353308000854
H 	   2.794571469796	   2.441497293370	  -2.404889849087
H 	   4.182723466891	   2.230735418958	  -1.320314122292
C 	   2.979157548170	   2.346717684839	   1.626335398554
H 	   3.921373158922	   1.795725880806	   1.638792486003
H 	   2.395505129030	   2.029995094499	   2.497373408788
H 	   3.200771878449	   3.413463302472	   1.752090760673
C 	   0.739029853330	   3.519568947021	   0.042966789532
C 	   0.223440787985	   3.988258350472	   1.261707034764
H 	   0.464697527601	   3.467890903440	   2.186585106833
C 	  -0.581566806816	   5.124795358450	   1.324094192766
H 	  -0.967680621697	   5.464854185888	   2.282171293502
C 	  -0.884621039122	   5.828437752358	   0.159947977792
H 	  -1.507729153949	   6.718066120882	   0.205471369559
C 	  -0.383048821105	   5.385378679414	  -1.063283377852
H 	  -0.616952181921	   5.927052145577	  -1.976634309578
C 	   0.415889590349	   4.244267448772	  -1.117017646681
H 	   0.795796466742	   3.915527122659	  -2.081353556988
Si	  -2.901561208587	   0.955642185479	  -0.581869073842
C 	  -2.642744009204	   2.761981270067	  -0.159898121003
H 	  -1.845010626978	   3.210654707462	  -0.753017377318
H 	  -2.413745654026	   2.935634193856	   0.894584532719
H 	  -3.575977349887	   3.291945769884	  -0.385312117895
C 	  -3.287906332689	   0.851991516339	  -2.425301313056
H 	  -4.246663903880	   1.347869057714	  -2.620843289506
H 	  -3.342053740878	  -0.165417802073	  -2.819211617155
H 	  -2.517437296567	   1.385438944266	  -2.992544178430
C 	  -4.428164602383	   0.462926020674	   0.415443965048
C 	  -4.473336780825	   0.741509378049	   1.791514964633
H 	  -3.625200480220	   1.227606636982	   2.270943996171
C 	  -5.576301115908	   0.394355332903	   2.567176352857
H 	  -5.583271286323	   0.611418835600	   3.632773626454
C 	  -6.671226978599	  -0.236782655781	   1.976118728345
H 	  -7.532128444377	  -0.514958135593	   2.579093086423
C 	  -6.660793894868	  -0.499863569670	   0.607319269428
H 	  -7.516534487337	  -0.979572606383	   0.138125845078
C 	  -5.551531417156	  -0.146644862015	  -0.161344698264
H 	  -5.564894449303	  -0.354814165993	  -1.229302201431
Si	  -1.971915746749	  -1.989601839704	  -0.032777018268
C 	  -3.034852598065	  -2.222292338074	   1.524136682803
H 	  -4.081607802463	  -1.973929461530	   1.335634347541
H 	  -2.713642755013	  -1.635733189894	   2.390087418493
H 	  -2.980545082369	  -3.281112012993	   1.802944592985
C 	  -3.039015259815	  -2.514627475082	  -1.495576533298
H 	  -3.267283196144	  -3.580441165881	  -1.374855130184
H 	  -2.549207589889	  -2.376278193098	  -2.462418446407
H 	  -3.990563999952	  -1.976786560858	  -1.500870572921
C 	  -0.654237041272	  -3.337106107651	   0.175077788075
C 	  -0.336284720955	  -4.214316893597	  -0.871006337063
H 	  -0.725263837573	  -4.024246920560	  -1.867868377818
C 	   0.480785484421	  -5.325613295361	  -0.666113462125
H 	   0.712208899888	  -5.987622505106	  -1.497128747066
C 	   1.008493397040	  -5.581860334147	   0.597484549093
H 	   1.650828371515	  -6.444197690038	   0.758001219003
C 	   0.702254804223	  -4.728444650962	   1.657578591018
H 	   1.101027058834	  -4.925699918092	   2.649975861275
C 	  -0.128259090421	  -3.629362147371	   1.445604773441
H 	  -0.381760427498	  -2.994887298246	   2.293685136676
91
cmpd 2, E+ZPVE = -3757.180110132740 au, free E = -3757.259349770847 au
Cl	   0.215598075139	  -1.679356669252	  -2.522252189321
C 	   1.386979012265	   0.251483182833	  -0.189129969040
C 	   0.711759246245	  -0.229850771011	   1.122950667822
H 	   0.779612914948	  -1.317935359429	   1.208814191711
H 	   1.217346139514	   0.185521566433	   2.001301265763
C 	  -0.768362818536	   0.189913086196	   1.106251205761
H 	  -0.835500967585	   1.276875333855	   1.222205569534
H 	  -1.301079438287	  -0.245501627610	   1.957945015022
C 	  -1.411103225035	  -0.258954399185	  -0.242663686601
Si	   2.937502442631	  -0.816723580395	  -0.697231538821
C 	   3.379752721671	  -0.495834777853	  -2.504633629991
H 	   3.280807018639	  -1.431983788648	  -3.063375598765
H 	   4.406795029235	  -0.137745637796	  -2.629564976119
H 	   2.710069799441	   0.234152433277	  -2.969528348576
C 	   2.709449915119	  -2.657938093432	  -0.402146149411
H 	   2.002371318025	  -3.120186749574	  -1.089013641497
H 	   2.391790500229	  -2.905464681221	   0.614401583695
H 	   3.693406301816	  -3.119483807584	  -0.554315482627
C 	   4.372344116735	  -0.390783650826	   0.458326286799
C 	   5.540107020681	   0.264731236738	   0.044455437768
H 	   5.655561830870	   0.567769361466	  -0.993270062195
C 	   6.568068884782	   0.555615126813	   0.941593357620
H 	   7.459931240082	   1.072326090093	   0.595286912229
C 	   6.449599890734	   0.187355152819	   2.280430363775
H 	   7.245671168272	   0.419057267917	   2.983644052917
C 	   5.307649883901	  -0.488006371960	   2.711296809889
H 	   5.212156114182	  -0.786754303392	   3.752542771106
C 	   4.288606745706	  -0.776249253254	   1.807604458985
H 	   3.405071333935	  -1.301647569645	   2.165189011399
Si	   1.998609035041	   2.109857956864	   0.026066490832
C 	   3.065521003722	   2.686494092652	  -1.410967219682
H 	   3.336739268566	   3.733705621086	  -1.230778459936
H 	   2.547163124145	   2.620267692521	  -2.370142507373
H 	   3.993042144823	   2.111210404824	  -1.474387652024
C 	   3.034754869821	   2.270690916590	   1.607756871745
H 	   4.079897830016	   2.003309195072	   1.444133567605
H 	   2.674747052617	   1.681240301341	   2.456518278686
H 	   2.994500483805	   3.326436113071	   1.900831343104
C 	   0.654771200017	   3.412450957602	   0.319714406743
C 	   0.131345864431	   3.608970051742	   1.609579293275
H 	   0.407429620464	   2.930424668668	   2.415464959182
C 	  -0.725847737635	   4.670040670521	   1.896584539437
H 	  -1.123254246293	   4.791610404237	   2.901584727438
C 	  -1.061325718206	   5.581265784414	   0.895627515659
H 	  -1.725598515562	   6.413593523275	   1.114451959721
C 	  -0.534996541572	   5.421143532537	  -0.384605345866
H 	  -0.788549289532	   6.129141252895	  -1.169880767291
C 	   0.308583025684	   4.347419978226	  -0.666074722442
H 	   0.694740553921	   4.229857977246	  -1.674466683215
Si	  -2.961834704589	   0.830693552735	  -0.727755401918
C 	  -2.672014838026	   2.670032264441	  -0.512067309154
H 	  -1.992186377687	   3.073261296791	  -1.261692448167
H 	  -2.282247132187	   2.940096705681	   0.472917116001
H 	  -3.648323724668	   3.158640906165	  -0.621399336644
C 	  -3.567556452709	   0.503291686797	  -2.479617964562
H 	  -4.315150170713	   1.268940591071	  -2.721522246981
H 	  -4.031228586966	  -0.475135357473	  -2.620745780411
H 	  -2.748410552335	   0.602184061956	  -3.196732776859
C 	  -4.355457902410	   0.450387137128	   0.487780643249
C 	  -4.228538501357	   0.821387470685	   1.836787728844
H 	  -3.323315498606	   1.321711470480	   2.176576073630
C 	  -5.235830391687	   0.554628098069	   2.760482862791
H 	  -5.109587913117	   0.841440399481	   3.801887784824
C 	  -6.407684549494	  -0.080778447838	   2.348957798626
H 	  -7.194851034933	  -0.294127806578	   3.067893237625
C 	  -6.569213772031	  -0.430700005994	   1.009434297223
H 	  -7.485716622841	  -0.914103262546	   0.679339674852
C 	  -5.552615007198	  -0.163989823273	   0.091900148413
H 	  -5.696365484104	  -0.449701628694	  -0.947695910064
Si	  -2.005699953224	  -2.122215886469	  -0.041803401575
C 	  -3.111579584052	  -2.296189747056	   1.489503241731
H 	  -4.144297031011	  -2.004285323172	   1.292031717728
H 	  -2.776739876144	  -1.728929365747	   2.362602500085
H 	  -3.099614745313	  -3.358030517407	   1.762800280960
C 	  -3.004489183724	  -2.728404743645	  -1.518604860304
H 	  -3.080508352352	  -3.820591123688	  -1.462728951745
H 	  -2.564850236270	  -2.462401943666	  -2.482891928169
H 	  -4.022507138937	  -2.329574256850	  -1.471961184204
C 	  -0.665545789213	  -3.416289061492	   0.325240374757
C 	  -0.291060790175	  -4.384758360170	  -0.617468782497
H 	  -0.654401774527	  -4.310885505798	  -1.639123878490
C 	   0.548221871928	  -5.445836168760	  -0.279427762795
H 	   0.823013077888	  -6.178907907633	  -1.033970680076
C 	   1.040143213473	  -5.562471324197	   1.018764556767
H 	   1.700058563762	  -6.384973376613	   1.282843637607
C 	   0.671445207741	  -4.621888697972	   1.979901686292
H 	   1.037260836643	  -4.711358470134	   3.000132712404
C 	  -0.179539717512	  -3.573557242844	   1.634955669578
H 	  -0.481681198778	  -2.872790086935	   2.411479375248
P 	  -0.000691334062	   0.113595212373	  -1.407241132274
S 	  -0.121127458689	   1.549833321941	  -2.730796618113
70
cmpd 3, E+ZPVE = -2696.281317379112 au, free E = -2696.354293396875 au
P 	   0.422822883373	  -0.130149734517	  -0.992731345676
C 	   1.534528443850	   0.046184500926	   0.226235326268
C 	   0.813961915683	  -0.036392566765	   1.555298424991
H 	   0.736737813412	   0.976874391718	   1.975385067636
H 	   1.377194270333	  -0.637020977730	   2.281565128525
C 	  -0.588258107417	  -0.655428895226	   1.340439668342
H 	  -1.281315470120	  -0.349265352404	   2.130675717964
H 	  -0.480441210960	  -1.743502362854	   1.420814182430
C 	  -1.148319019318	  -0.291846678605	  -0.072286035464
S 	   0.556530155181	   0.050132366766	  -2.925359952082
Si	   3.350451676893	   0.451894169401	   0.108151232483
C 	   3.724542847770	   1.679628083822	   1.488669960843
H 	   3.544935964619	   1.238434992219	   2.475499288996
H 	   3.078601928425	   2.558679617828	   1.384699541623
H 	   4.766474667702	   2.018618807972	   1.453019942380
C 	   3.781654895199	   1.189950591121	  -1.563814951719
H 	   4.841315156205	   1.470420935006	  -1.592197174157
H 	   3.176653637481	   2.084225997856	  -1.750592310052
H 	   3.587676242556	   0.482188446873	  -2.375172400505
C 	   5.500435438911	  -1.186126613229	   1.128368105039
H 	   5.896325461244	  -0.270722198178	   1.564837843141
C 	   6.202341431506	  -2.377438977275	   1.310487187210
H 	   7.129860790242	  -2.380422413512	   1.878485371173
C 	   5.712944524708	  -3.564280988552	   0.766790343469
H 	   6.257929235278	  -4.494606949829	   0.908222269378
C 	   4.519698707773	  -3.554540293857	   0.044445403083
H 	   4.131609807766	  -4.478257805343	  -0.378668521674
C 	   3.822715394390	  -2.360947894035	  -0.131224124604
H 	   2.885677313819	  -2.366959839183	  -0.685904450710
Si	  -1.994159654498	   1.453729657488	  -0.073569993415
C 	  -2.838062519579	   1.794750607256	  -1.718492280713
H 	  -3.757050235119	   1.207522478459	  -1.816924735383
H 	  -2.182289993232	   1.561426261430	  -2.564057589101
H 	  -3.107888786009	   2.855588064641	  -1.774837129519
C 	  -3.241841491701	   1.576878883107	   1.333162931400
H 	  -3.605154405862	   2.610025656051	   1.392878111209
H 	  -2.817105333195	   1.318466471571	   2.308814753376
H 	  -4.099482064193	   0.920414153536	   1.162053710283
C 	  -0.664526760129	   2.770448693150	   0.192556673441
C 	  -0.395347407643	   3.285604333729	   1.470690386218
H 	  -0.977689057883	   2.944453837536	   2.324559631524
C 	   0.608892317626	   4.230708803394	   1.677066857497
H 	   0.799444631545	   4.612058998934	   2.677383228051
C 	   1.368145208022	   4.685408115591	   0.599239203287
H 	   2.154432735130	   5.419609347554	   0.756788767513
C 	   1.111091627182	   4.197525174222	  -0.681801176559
H 	   1.695920806399	   4.549936812563	  -1.527840559761
C 	   0.103137664818	   3.255632489132	  -0.880443389631
H 	  -0.073910590956	   2.883967425177	  -1.887306129648
Si	  -2.247946015156	  -1.715597293512	  -0.750840792021
C 	  -1.370190131657	  -3.356645155668	  -0.429908573090
H 	  -1.866846210837	  -4.141749927788	  -1.011899776272
H 	  -1.389676155975	  -3.665226651104	   0.620398357442
H 	  -0.322346845805	  -3.315444508089	  -0.751912221481
C 	  -2.620414650359	  -1.629560550120	  -2.590175958714
H 	  -3.358932070502	  -2.404531604828	  -2.831943805971
H 	  -1.712202578305	  -1.827462467296	  -3.166376494581
H 	  -3.011579823437	  -0.666384334556	  -2.924313817898
C 	  -3.859588631009	  -1.647239696249	   0.222454601740
C 	  -5.048431240949	  -1.200186323872	  -0.374524167007
H 	  -5.064730616545	  -0.967035031744	  -1.436999818599
C 	  -6.216518344601	  -1.036627636602	   0.369984855291
H 	  -7.124141174698	  -0.683452818269	  -0.113507804813
C 	  -6.217879470489	  -1.323537297915	   1.734111216034
H 	  -7.124942297726	  -1.191899491400	   2.318741548019
C 	  -5.052123617852	  -1.786027046114	   2.345409342388
H 	  -5.050110058445	  -2.018423700826	   3.407647665816
C 	  -3.889838798807	  -1.945973509543	   1.594662164926
H 	  -2.988796985664	  -2.300867875050	   2.091330158220
C 	   4.300041111215	  -1.152570507048	   0.401904553124
69
cmpd 4, E+ZPVE = -2298.114997278222 au, free E = -2298.185627152965 au
P 	   0.424809499310	  -0.120660165456	  -1.395347075202
C 	   1.558337053754	   0.030928436661	  -0.164525464654
C 	   0.984306543655	  -0.017247254190	   1.231333981826
H 	   0.931107312799	   1.013252284289	   1.613185980215
H 	   1.631930230701	  -0.572840954923	   1.923540113161
C 	  -0.411578895325	  -0.653579894481	   1.137365243675
H 	  -1.046017244245	  -0.361444991691	   1.983785595575
H 	  -0.285149666293	  -1.742047437677	   1.206105604166
C 	  -1.049936844051	  -0.285464111367	  -0.234223171450
Si	   3.378295430471	   0.373805945779	  -0.426376857198
C 	   3.858234389828	   1.838550669064	   0.659492310729
H 	   3.741271689466	   1.592582966019	   1.720772703259
H 	   3.212915652987	   2.696249247617	   0.439585431362
H 	   4.898819077606	   2.141640858354	   0.493973925861
C 	   3.742444288893	   0.748999493940	  -2.235453671073
H 	   4.816451256583	   0.910020468232	  -2.385209428937
H 	   3.210619672499	   1.651870804053	  -2.556814397368
H 	   3.431894801118	  -0.077692627318	  -2.883631902252
C 	   5.615600662893	  -1.078843324946	   0.668034811108
H 	   6.098877330085	  -0.108023321621	   0.765328628153
C 	   6.306922039370	  -2.218136915557	   1.077655624106
H 	   7.312879502935	  -2.127864207513	   1.481159639609
C 	   5.705846079198	  -3.472249039389	   0.974747919095
H 	   6.241635535853	  -4.362135112864	   1.296500038152
C 	   4.413558625979	  -3.579646281181	   0.462148336427
H 	   3.937937348488	  -4.554672584980	   0.384112304036
C 	   3.729061155099	  -2.436141206028	   0.053408033376
H 	   2.716835180982	  -2.530800177888	  -0.336826826428
Si	  -1.920376413063	   1.428115515522	  -0.154869485647
C 	  -2.779341883233	   1.839275087548	  -1.783162571861
H 	  -3.687180701185	   1.238372839229	  -1.903180564708
H 	  -2.135177480004	   1.665850316343	  -2.651942102015
H 	  -3.073309841965	   2.895108085312	  -1.785149277360
C 	  -3.187045807249	   1.506723961049	   1.241824303079
H 	  -3.494878004908	   2.548678153858	   1.391395257367
H 	  -2.795419174073	   1.133320915937	   2.193877222048
H 	  -4.075396248421	   0.916510160992	   1.000491978804
C 	  -0.637798583747	   2.785690621444	   0.166114203884
C 	  -0.401184783001	   3.278089095261	   1.460033978131
H 	  -0.972158341943	   2.885544974082	   2.299530623132
C 	   0.557429110526	   4.261708395640	   1.701638186529
H 	   0.723505514000	   4.621651539787	   2.714267842156
C 	   1.299619019833	   4.785196156717	   0.643861883577
H 	   2.047762471364	   5.552332248869	   0.828152096853
C 	   1.074130717583	   4.322733752461	  -0.652643424326
H 	   1.645133399759	   4.729937353291	  -1.483730529122
C 	   0.117014151231	   3.335947321930	  -0.883193663963
H 	  -0.040710811053	   2.988072068400	  -1.901972367081
Si	  -2.177067873871	  -1.680906379402	  -0.890123228060
C 	  -1.337816786299	  -3.346937939964	  -0.584727657523
H 	  -1.849027686134	  -4.122674017040	  -1.166652863586
H 	  -1.363728636585	  -3.654579600605	   0.465909159180
H 	  -0.288666772209	  -3.321010719823	  -0.903768831540
C 	  -2.498650898432	  -1.558363366388	  -2.744940943073
H 	  -3.182474424622	  -2.361149253104	  -3.046772287438
H 	  -1.563292405231	  -1.691386876216	  -3.299954974453
H 	  -2.935086816024	  -0.606881092859	  -3.058949399538
C 	  -3.816228239958	  -1.637802181324	   0.038685493227
C 	  -5.003844256447	  -1.209952449424	  -0.573863298683
H 	  -5.008617160544	  -0.970941273901	  -1.635507722717
C 	  -6.185984267003	  -1.072069669489	   0.153820828513
H 	  -7.092888459136	  -0.733203920491	  -0.341417058019
C 	  -6.202959985004	  -1.366991904008	   1.516099879754
H 	  -7.121383619243	  -1.256005763246	   2.087234307387
C 	  -5.037544985517	  -1.809119726613	   2.143097492247
H 	  -5.046689733921	  -2.044748119443	   3.204666747715
C 	  -3.861198445325	  -1.941706278388	   1.409335580411
H 	  -2.958477104784	  -2.275550660965	   1.918165105406
C 	   4.315653524924	  -1.163509597589	   0.144097154394
70
cmpd 5, E+ZPVE = -2696.289578596065 au, free E = -2696.358690539671 au
P 	   0.217248472122	  -0.321112499995	  -1.326181781080
C 	   1.512795876469	  -0.338753819550	  -0.006530245488
C 	   0.836826197091	  -0.249499633260	   1.357348132884
H 	   0.789203268935	   0.812895467997	   1.629192606199
H 	   1.426109704498	  -0.760989273777	   2.129026824502
C 	  -0.577048894638	  -0.837013944452	   1.255562362077
H 	  -1.200398310779	  -0.528712100406	   2.103613256949
H 	  -0.494117232354	  -1.927140746082	   1.312311351060
C 	  -1.203281816453	  -0.429894868852	  -0.108162977078
S 	   1.432992464866	  -2.004047822850	  -0.827769395423
Si	   3.199343227659	   0.501566208074	  -0.248881851285
C 	   3.269603262010	   2.033417622997	   0.836355935642
H 	   3.149110641265	   1.793847941389	   1.898656994838
H 	   2.469536457154	   2.725211394506	   0.560898986038
H 	   4.226876167732	   2.553377688197	   0.714443550939
C 	   3.404218034388	   0.944852854674	  -2.064025574840
H 	   4.417950935666	   1.307778754323	  -2.267149772421
H 	   2.692443825301	   1.731470545366	  -2.338689921483
H 	   3.215547724573	   0.078260872956	  -2.707032312953
C 	   5.125537640061	  -0.641008586517	   1.559604623826
H 	   4.840177300076	   0.154225617483	   2.245238186451
C 	   6.086666016864	  -1.565528224003	   1.967138568303
H 	   6.533046379827	  -1.485250405879	   2.955687989353
C 	   6.475329032850	  -2.590536671325	   1.106302281430
H 	   7.224516644039	  -3.313201126715	   1.421008511856
C 	   5.900703934792	  -2.684130334857	  -0.160942913282
H 	   6.200674960992	  -3.480925740427	  -0.837516193683
C 	   4.941282645641	  -1.756410402851	  -0.561614610447
H 	   4.498963842777	  -1.847616631678	  -1.550824023298
Si	  -1.942916660961	   1.351003484853	  -0.078837882205
C 	  -2.907816329587	   1.715332330323	  -1.658337035138
H 	  -3.831619132929	   1.131305406080	  -1.705842215972
H 	  -2.320954920026	   1.509960959932	  -2.560110771480
H 	  -3.179006112712	   2.777267345443	  -1.670538909984
C 	  -3.070419607553	   1.606265292119	   1.409497885955
H 	  -3.300767050717	   2.674490095070	   1.499674685346
H 	  -2.617485831726	   1.280847933153	   2.352150429119
H 	  -4.009788027563	   1.061561714464	   1.286655517701
C 	  -0.609993322391	   2.701804828809	   0.005544542530
C 	  -0.339229109784	   3.381476365869	   1.204440338930
H 	  -0.819206188781	   3.060628143796	   2.126739357373
C 	   0.518114684295	   4.480884972662	   1.242725659996
H 	   0.704340870283	   4.991454299605	   2.184426198464
C 	   1.134609286426	   4.925093507594	   0.073781661162
H 	   1.802568376999	   5.782276131062	   0.099493697678
C 	   0.897992285001	   4.255668187458	  -1.126739289572
H 	   1.380844124420	   4.589985684205	  -2.041770893495
C 	   0.034175572663	   3.161685420237	  -1.156667672496
H 	  -0.150474022665	   2.668252137271	  -2.108407737552
Si	  -2.481781708810	  -1.738502407859	  -0.697094064501
C 	  -1.936621516194	  -3.477225987368	  -0.209216624439
H 	  -2.600244564787	  -4.197361818131	  -0.703133486338
H 	  -2.010395497593	  -3.652285134199	   0.869432820463
H 	  -0.907412149817	  -3.684704752431	  -0.516449576862
C 	  -2.713477752383	  -1.715236725384	  -2.568482755659
H 	  -3.490200518838	  -2.437561471011	  -2.847648184953
H 	  -1.785445370342	  -2.018901208247	  -3.066576299144
H 	  -2.999640265805	  -0.738786179194	  -2.967803619508
C 	  -4.134730829557	  -1.429678533377	   0.159319130977
C 	  -5.263385168909	  -0.951762089144	  -0.522637166173
H 	  -5.218761914102	  -0.796060716028	  -1.598810187538
C 	  -6.452224551900	  -0.668252478657	   0.149954169750
H 	  -7.311603670732	  -0.292912210761	  -0.400576549287
C 	  -6.537769287936	  -0.867646634721	   1.526892224180
H 	  -7.461560526999	  -0.643951024346	   2.054671578234
C 	  -5.434566450654	  -1.361725340861	   2.223773979148
H 	  -5.497122798495	  -1.525426344666	   3.296955005660
C 	  -4.251199309948	  -1.639437529721	   1.543943529584
H 	  -3.397630400415	  -2.012703512992	   2.107568665773
C 	   4.530536974412	  -0.716879491971	   0.290451923637
71
cmpd 6, E+ZPVE = -3094.455043341829 au, free E = -3094.526373756834 au
P 	   0.204751029162	  -0.310144827412	  -1.275932675131
C 	   1.551366877567	  -0.337413411911	  -0.074886308498
C 	   0.907661354586	  -0.359318791195	   1.305739052248
H 	   0.892675630098	   0.673915171322	   1.672590394868
H 	   1.502647319645	  -0.956581404110	   2.006917772239
C 	  -0.528287707222	  -0.914854275651	   1.195052260481
H 	  -1.121745396440	  -0.642355441917	   2.073326894227
H 	  -0.465881055756	  -2.007359925548	   1.184394513300
C 	  -1.209515232602	  -0.408994422583	  -0.114691682044
S 	   0.069303215775	   0.607384520395	  -2.988719271532
S 	   1.412819580003	  -2.007074828597	  -0.991298982444
Si	   3.272376532147	   0.442373887849	  -0.289691686031
C 	   3.300289466844	   2.067406086446	   0.646006321844
H 	   3.024025281610	   1.953357264949	   1.699224220703
H 	   2.588602406228	   2.766272864408	   0.197418921851
H 	   4.297615380025	   2.520483669406	   0.605091643638
C 	   3.658485686684	   0.681230730077	  -2.106858564420
H 	   4.705652551605	   0.978753435769	  -2.235299928689
H 	   3.014844458352	   1.455280396332	  -2.536058337070
H 	   3.484494468709	  -0.237124931448	  -2.676456085431
Si	  -1.945243775306	   1.375166622376	   0.134174440162
C 	  -3.029147424612	   1.917094213614	  -1.302580382616
H 	  -3.955970415217	   1.336608610208	  -1.336015225405
H 	  -2.516059487106	   1.825677057863	  -2.263909375009
H 	  -3.298788323897	   2.969278336587	  -1.153235489801
C 	  -2.988905078101	   1.420128324895	   1.707550688795
H 	  -3.202432183886	   2.471923648518	   1.933704030284
H 	  -2.498261928574	   0.988095270340	   2.585676004530
H 	  -3.940271011901	   0.900482243153	   1.570027770610
C 	  -0.608871977271	   2.698781375764	   0.363744193937
C 	  -0.206774228956	   3.093966901182	   1.651637512645
H 	  -0.573535781991	   2.553690656321	   2.522562812951
C 	   0.636791939996	   4.185473207382	   1.849798079088
H 	   0.929995674084	   4.469730481151	   2.857519705555
C 	   1.094305067312	   4.918230907026	   0.755356224065
H 	   1.747256039097	   5.774346056749	   0.905508060334
C 	   0.715269121507	   4.542087726448	  -0.532716348189
H 	   1.071723506686	   5.104570663398	  -1.392181166548
C 	  -0.124373433102	   3.444741014689	  -0.723490854329
H 	  -0.409996605057	   3.167567052810	  -1.733827548257
Si	  -2.527246845559	  -1.671165438090	  -0.753143858737
C 	  -1.917064766140	  -3.445401571483	  -0.569773224639
H 	  -2.708408296215	  -4.107003051896	  -0.943249833050
H 	  -1.713428004504	  -3.732910060981	   0.466644072861
H 	  -1.011334101822	  -3.631293089234	  -1.153603401362
C 	  -2.970525612691	  -1.406037700504	  -2.559418976649
H 	  -3.776185945241	  -2.098931173641	  -2.832199492644
H 	  -2.106687933856	  -1.620390954569	  -3.196836241259
H 	  -3.294273764349	  -0.389045435475	  -2.791867315775
C 	  -4.055451243450	  -1.492331564862	   0.332985069075
C 	  -5.244388056354	  -0.920191621379	  -0.143342435441
H 	  -5.316813210444	  -0.613628744933	  -1.184741238128
C 	  -6.342940226228	  -0.729535402088	   0.694692631522
H 	  -7.251945151293	  -0.277929115797	   0.304884256803
C 	  -6.273832259122	  -1.118646367013	   2.031587910031
H 	  -7.126531074875	  -0.967289327376	   2.688770155600
C 	  -5.109104823604	  -1.710191686580	   2.521545772523
H 	  -5.053550824230	  -2.023266801039	   3.561369894565
C 	  -4.016330805831	  -1.895219794997	   1.678189316579
H 	  -3.114198606193	  -2.352876235372	   2.079707276324
C 	   5.697959906910	  -1.614463830990	   2.427192455447
H 	   6.000951116615	  -1.497883575523	   3.465177586000
C 	   6.149398971107	  -2.705715467601	   1.686175032567
H 	   6.803624459358	  -3.443342355885	   2.144714500789
C 	   5.761177563611	  -2.846504987819	   0.354238487851
H 	   6.111909610910	  -3.694796578749	  -0.228687734405
C 	   4.924243715605	  -1.898423899540	  -0.231521862866
H 	   4.630094658151	  -2.022826659789	  -1.271319415367
C 	   4.860207476702	  -0.670147255054	   1.835318401285
H 	   4.522546793701	   0.177924273425	   2.428087767445
C 	   4.455532617210	  -0.791919792843	   0.496566102834
82
compd 5Au, E+ZPVE = -3559.642385124208 au, free E = -3559.728641037736 au
P 	  -1.080593393995	  -0.097862327185	  -0.622742308362
S 	  -2.252386329965	  -1.186657143116	  -1.978738293329
C 	  -2.229324716877	  -1.401099296127	  -0.107273051879
C 	  -3.376831509064	  -0.707752867914	   0.621776319594
H 	  -3.148002523437	  -0.757869130198	   1.693245952837
H 	  -4.323846649448	  -1.235288865133	   0.456645652329
C 	  -3.472680711146	   0.761036462069	   0.160848914147
H 	  -4.043150766216	   1.362019379702	   0.876976745358
H 	  -4.030367601342	   0.786836593012	  -0.781131751718
C 	  -2.043824110278	   1.347532188304	  -0.055936036128
Au	   1.202742280719	  -0.160559074194	  -0.631468536770
C 	   3.237094153153	  -0.203257778540	  -0.421753485276
C 	   3.837141984632	  -0.958723979284	   0.578055912981
C 	   5.212623187439	  -0.992795722487	   0.781733563326
C 	   6.034694078447	  -0.237465455207	  -0.050506846234
C 	   5.474646141418	   0.537047380728	  -1.063267935972
C 	   4.092404788203	   0.538971278566	  -1.226518539867
F 	   3.075256602633	  -1.703470475190	   1.412326008903
F 	   5.754103491844	  -1.731824452363	   1.756512200412
F 	   7.357594124420	  -0.253540620645	   0.124497553403
F 	   6.269555512141	   1.263053535229	  -1.856430371512
F 	   3.589913576206	   1.306537357407	  -2.213729582334
Si	  -1.700349990955	  -3.164075933221	   0.388330221787
C 	   0.045192258810	  -3.502426613734	  -0.211096004348
H 	   0.190676938947	  -3.175064367668	  -1.246633367750
H 	   0.258773337069	  -4.576849732098	  -0.161673854421
H 	   0.780394796179	  -2.980205779252	   0.411695767334
C 	  -1.829926328232	  -3.322790568773	   2.251418536194
H 	  -1.114143088434	  -2.650508374104	   2.732323165427
H 	  -1.598054614835	  -4.347495805786	   2.564463133529
H 	  -2.826619838047	  -3.071232547512	   2.629799436054
C 	  -2.937677838522	  -4.293357632159	  -0.464307930278
C 	  -4.122936861246	  -4.694523437166	   0.172633427547
H 	  -4.315257968403	  -4.391844954998	   1.200347800180
C 	  -5.065286350128	  -5.484595825287	  -0.484773934263
H 	  -5.975444296586	  -5.785859248665	   0.028499471982
C 	  -4.837596592244	  -5.890712253132	  -1.799349362811
H 	  -5.570191078486	  -6.507747098999	  -2.313910257990
C 	  -3.666020724806	  -5.505710753735	  -2.450865981722
H 	  -3.482771136184	  -5.822049576579	  -3.474874225462
C 	  -2.727766423756	  -4.716159826172	  -1.787824510289
H 	  -1.819479976293	  -4.422782633543	  -2.309663651344
Si	  -1.231758942664	   1.956333717609	   1.604680005547
C 	   0.376823737461	   2.887852280900	   1.309513542052
H 	   1.120563466631	   2.305418309804	   0.754465418660
H 	   0.808370799624	   3.129157560964	   2.288571578943
H 	   0.201719950993	   3.828447115340	   0.779790829975
C 	  -2.427293973098	   3.092876112318	   2.517886366997
H 	  -2.481804936516	   4.075834541380	   2.043036666790
H 	  -2.053218516956	   3.224802569538	   3.540373868272
H 	  -3.446449950700	   2.698549388350	   2.587516453727
C 	  -0.826832689374	   0.533696642272	   2.786406060758
C 	   0.446505465052	  -0.060362110506	   2.804642429852
H 	   1.191474283161	   0.222513281699	   2.065708840297
C 	   0.799872621232	  -1.002737539579	   3.770151375531
H 	   1.790216607780	  -1.448032050944	   3.741761337403
C 	  -0.114893356734	  -1.358705705836	   4.760585903671
H 	   0.157887282353	  -2.085970101722	   5.521032012363
C 	  -1.386667235138	  -0.783828180251	   4.765504731907
H 	  -2.105895269321	  -1.059908255047	   5.532694757450
C 	  -1.735202215240	   0.146617599037	   3.787666298769
H 	  -2.727474484895	   0.593369148895	   3.821825924010
Si	  -2.000415212599	   2.706773480001	  -1.428788706772
C 	  -3.232985769859	   2.299453508278	  -2.795405442340
H 	  -3.090675875044	   1.291254089878	  -3.195454840897
H 	  -3.083515045508	   3.018503113552	  -3.610161618790
H 	  -4.274130275309	   2.390853362972	  -2.467964352234
C 	  -0.286701928292	   2.837556447030	  -2.197004231479
H 	   0.522102700640	   2.944697085099	  -1.469294224218
H 	  -0.255430133027	   3.700570273005	  -2.873672197861
H 	  -0.065906387201	   1.945174561756	  -2.794780159955
C 	  -2.527641501226	   4.351007289625	  -0.681090230567
C 	  -3.855014460268	   4.526991359905	  -0.254026307621
H 	  -4.576267353603	   3.721543228105	  -0.382123889368
C 	  -4.269443830266	   5.709357911795	   0.354429089202
H 	  -5.299714183080	   5.820573311659	   0.683520623317
C 	  -3.358070606520	   6.748703632758	   0.546659551352
H 	  -3.676056880523	   7.670722767447	   1.026768665206
C 	  -2.040383945768	   6.603504742112	   0.114592041129
H 	  -1.329113196822	   7.414034751986	   0.252766539151
C 	  -1.634627000427	   5.417128633576	  -0.497192709177
H 	  -0.604358304278	   5.324389993143	  -0.834931750998
70
TS1, E+ZPVE = -2696.230960554331 au, free E = -2696.300185696263 au
P 	   0.301687557311	  -0.166974029280	  -1.329391044009
C 	   1.521107113429	   0.078250434267	  -0.112061631599
C 	   0.963476163718	   0.045300527014	   1.270740086256
H 	   0.910092636488	   1.098185600777	   1.603718617245
H 	   1.654939283981	  -0.449884027259	   1.965782472283
C 	  -0.421199572311	  -0.624850629114	   1.242536308525
H 	  -1.037506683057	  -0.307452397450	   2.093563211431
H 	  -0.263231973073	  -1.703755687540	   1.355105990386
C 	  -1.124360960068	  -0.323522945313	  -0.114734677182
S 	   1.085576940032	  -1.933099122471	  -2.096453854236
Si	   3.349635269206	   0.478231174932	  -0.407906142977
C 	   3.607559814162	   2.111505184941	   0.499628833611
H 	   3.421542827929	   2.010443452388	   1.574430513717
H 	   2.923194062041	   2.871701431078	   0.110926558857
H 	   4.633554824825	   2.473226428282	   0.362485900153
C 	   3.724073907281	   0.656918386535	  -2.233718977137
H 	   4.766336788800	   0.965498578338	  -2.375850000177
H 	   3.074534584860	   1.415679451383	  -2.685324015905
H 	   3.558762217950	  -0.287019718266	  -2.760658021741
C 	   5.323190600655	  -0.577398525350	   1.389690881015
H 	   5.523934359336	   0.458392765807	   1.656045858218
C 	   6.061209323527	  -1.586256640264	   2.007865314822
H 	   6.822962435315	  -1.330279443099	   2.740589301303
C 	   5.820099679862	  -2.921182022232	   1.686485644503
H 	   6.393056703876	  -3.709490821505	   2.169060319147
C 	   4.840209875478	  -3.242258200109	   0.747170130213
H 	   4.645003757390	  -4.282282362326	   0.496858575050
C 	   4.105103263979	  -2.232942451777	   0.128894602574
H 	   3.332775213330	  -2.492823185317	  -0.592651824822
Si	  -1.955919944398	   1.414959731280	  -0.121088794660
C 	  -2.855730355174	   1.727022594791	  -1.746312920335
H 	  -3.786735987681	   1.153473264139	  -1.794462410284
H 	  -2.243900867691	   1.467220318392	  -2.617033746684
H 	  -3.111939849808	   2.790224162431	  -1.819048332403
C 	  -3.152793318219	   1.635130476709	   1.321179458835
H 	  -3.357847767277	   2.704634535954	   1.450601914025
H 	  -2.759580956273	   1.253758740243	   2.269580944537
H 	  -4.100564067939	   1.124013292459	   1.132989924761
C 	  -0.657980414209	   2.789467177783	   0.059616612999
C 	  -0.352945130958	   3.337113939617	   1.317365784621
H 	  -0.840650923173	   2.945118992782	   2.208370240534
C 	   0.554674370805	   4.386991262309	   1.456474280090
H 	   0.772669002271	   4.790047010336	   2.442605666845
C 	   1.170919818199	   4.927510839515	   0.328832401400
H 	   1.873636350430	   5.750597498230	   0.431626876277
C 	   0.881501539751	   4.405452963460	  -0.932016501544
H 	   1.356980557842	   4.822493581016	  -1.816533701352
C 	  -0.018144237370	   3.347555519383	  -1.059805412057
H 	  -0.227299513928	   2.953166606070	  -2.051462567546
Si	  -2.333556626969	  -1.734571365052	  -0.619176272219
C 	  -1.646786410295	  -3.400705724922	  -0.071397379270
H 	  -2.248754873171	  -4.194428175671	  -0.529949693197
H 	  -1.692973430205	  -3.542611231852	   1.013972378277
H 	  -0.610317711159	  -3.520669157392	  -0.402631616145
C 	  -2.647885612271	  -1.760675999705	  -2.474084844164
H 	  -3.362306938166	  -2.558727491082	  -2.710001794045
H 	  -1.713580983969	  -1.978574174640	  -3.003912488825
H 	  -3.050951042872	  -0.822123244147	  -2.864223923678
C 	  -3.964079884372	  -1.465844690248	   0.294413213237
C 	  -5.125068416275	  -1.027650797227	  -0.360281913781
H 	  -5.117279661501	  -0.890327749567	  -1.439769396966
C 	  -6.298232604515	  -0.757907855385	   0.344766697468
H 	  -7.183684715567	  -0.414198903742	  -0.184764266480
C 	  -6.334895012350	  -0.930432298672	   1.727641504265
H 	  -7.246403857227	  -0.717358159210	   2.280582265915
C 	  -5.198840113268	  -1.385001898938	   2.397889173982
H 	  -5.223819522454	  -1.528943411597	   3.475490566708
C 	  -4.031627808118	  -1.649405266457	   1.685552072853
H 	  -3.153233393737	  -1.995693261064	   2.227982611924
C 	   4.337619429772	  -0.881465696762	   0.436842590211
72
cmpd 3CuCl, E+ZPVE = -3353.900556267521 au, free E = -3353.974869586400 au
P 	   0.399150083191	   0.019747643010	  -0.034959450616
C 	   1.073835403515	  -0.797807457893	  -1.322666859936
C 	  -0.047680730026	  -1.207861762236	  -2.250706017946
H 	  -0.211961449388	  -2.288393089903	  -2.124907977137
H 	   0.214582506879	  -1.046695268498	  -3.303984907538
C 	  -1.327244787720	  -0.407317021263	  -1.901824453471
H 	  -2.227345237626	  -0.945701422702	  -2.216373323547
H 	  -1.296488107916	   0.523404315565	  -2.478436917890
C 	  -1.387943594037	  -0.064383564205	  -0.376688325666
Si	   2.883672636708	  -1.168002926824	  -1.619954620301
C 	   3.285673228334	  -0.659584657104	  -3.389940538035
H 	   3.079202078472	   0.404003243356	  -3.554472800875
H 	   2.689836358731	  -1.233306943795	  -4.109743077549
H 	   4.344464535340	  -0.837561385884	  -3.610987444900
C 	   3.163003150341	  -3.013544032938	  -1.380333396473
H 	   4.210116187700	  -3.285975601010	  -1.557978003706
H 	   2.537364785635	  -3.585422338845	  -2.075328100398
H 	   2.882016798343	  -3.323947047491	  -0.369102623051
C 	   3.909686077191	   1.248079433845	  -0.539854636715
H 	   3.504302700744	   1.721763153262	  -1.431787611437
C 	   4.452785570961	   2.065005861397	   0.455696176605
H 	   4.442849894828	   3.143046329878	   0.323196465445
C 	   4.974592495193	   1.489362008525	   1.615299976748
H 	   5.390960949722	   2.121373999945	   2.395615871026
C 	   4.955452509129	   0.104018327704	   1.771217080028
H 	   5.361312341943	  -0.346803540531	   2.673659829541
C 	   4.399197688987	  -0.704352294077	   0.779670631235
H 	   4.364784721224	  -1.780645673691	   0.934139301904
Si	  -2.113019553945	  -1.525865602778	   0.679083509977
C 	  -2.363138949752	  -1.017596284051	   2.471848176916
H 	  -3.188892109606	  -0.305869802966	   2.565007587543
H 	  -1.465025167545	  -0.564978215000	   2.903560115210
H 	  -2.616326136855	  -1.906568973588	   3.061704647766
C 	  -3.742356341594	  -2.135790958959	  -0.044653333668
H 	  -3.987929370823	  -3.095129909477	   0.427148899141
H 	  -3.706048100127	  -2.298420511147	  -1.126883102382
H 	  -4.554924116143	  -1.433309874119	   0.157665714288
C 	  -0.896597548021	  -2.974337848739	   0.643676223024
C 	  -0.985533149146	  -3.966181282430	  -0.347815851961
H 	  -1.770320320986	  -3.907750765431	  -1.100169296018
C 	  -0.093791592616	  -5.036684388611	  -0.388994938179
H 	  -0.183366943338	  -5.789706513261	  -1.168302437667
C 	   0.906725354919	  -5.145620400189	   0.576681758547
H 	   1.604364665611	  -5.978816320803	   0.547941861076
C 	   1.005437474595	  -4.182972868057	   1.580685510310
H 	   1.778210598829	  -4.264521729927	   2.341212157863
C 	   0.112032596196	  -3.112640335798	   1.611675977223
H 	   0.205171691398	  -2.376858836570	   2.406307728668
Si	  -2.285438463708	   1.627104008538	  -0.094842252388
C 	  -1.841902343351	   2.808597290744	  -1.485616060016
H 	  -2.187577715244	   3.809739311780	  -1.201236149127
H 	  -2.314773427000	   2.556263954600	  -2.440796922197
H 	  -0.757294911855	   2.879000704041	  -1.625027341645
C 	  -1.858856880668	   2.435583348006	   1.547202260116
H 	  -2.593186785071	   3.224614229120	   1.753275535706
H 	  -0.875370046046	   2.913779099195	   1.477222005979
H 	  -1.835819657281	   1.748791575975	   2.396384569012
C 	  -4.131508035156	   1.254267188020	  -0.172086626432
C 	  -4.940863135444	   1.264648310533	   0.974094373452
H 	  -4.516912622406	   1.561019566932	   1.931254228831
C 	  -6.285817976743	   0.898307795396	   0.915756223900
H 	  -6.891326007040	   0.907881508228	   1.818799537348
C 	  -6.852091009283	   0.521238509108	  -0.301444408126
H 	  -7.898772424679	   0.231476937113	  -0.349872107841
C 	  -6.072388113024	   0.525582036191	  -1.458813152119
H 	  -6.511792705698	   0.241769376713	  -2.412048056922
C 	  -4.729414610212	   0.889583626394	  -1.390310695072
H 	  -4.135976685501	   0.880001205635	  -2.302766226121
C 	   3.862396453113	  -0.149694533379	  -0.389329693190
S 	   1.143957868947	   0.359481102794	   1.802044117883
Cu	   1.524836626741	   2.099992284671	   0.504970684912
Cl	   1.550723432648	   3.899234072271	  -0.641572011508
72
TS2, E+ZPVE = -3353.876152319036 au, free E = -3353.949678890153 au
P 	   0.089913180419	   0.284856654470	  -1.120973249073
C 	   1.154488224865	   0.510712596012	   0.251853719524
C 	   0.331682208542	   0.626188399530	   1.509684935094
H 	   0.144621941957	   1.692284857698	   1.704024299178
H 	   0.898822569324	   0.236087061702	   2.361037666561
C 	  -0.966248429238	  -0.174384049298	   1.310540738387
H 	  -1.745103234455	   0.147235508414	   2.011671955770
H 	  -0.727034823237	  -1.216006923785	   1.552156191028
C 	  -1.472677142105	  -0.066576723117	  -0.168533996509
Si	   2.862226230710	   1.366723370151	   0.074770031438
C 	   2.950744253684	   2.618274886897	   1.474736098571
H 	   2.833516733696	   2.141700621681	   2.454151583984
H 	   2.154223616800	   3.362891894427	   1.362355184966
H 	   3.914659831590	   3.140051893360	   1.462707319676
C 	   2.936327793594	   2.197224389215	  -1.607871011630
H 	   3.917214026203	   2.664043402108	  -1.755611526829
H 	   2.163734298005	   2.969709183123	  -1.682347475013
H 	   2.775446814997	   1.474997311873	  -2.415625455489
C 	   4.824600999918	  -0.222108978630	   1.438463482184
H 	   4.597310452041	   0.378168824925	   2.316175536936
C 	   5.727756990342	  -1.275690234366	   1.555418750023
H 	   6.200843180298	  -1.480341007623	   2.512391301895
C 	   6.010164851448	  -2.079254173656	   0.451466250460
H 	   6.704299153244	  -2.910357234053	   0.547000921669
C 	   5.397039639966	  -1.818922207624	  -0.773207746194
H 	   5.613147199192	  -2.442027706018	  -1.637313500196
C 	   4.499138091783	  -0.758993057595	  -0.888875708110
H 	   4.017072762433	  -0.576862249654	  -1.846916476771
Si	  -2.539895226737	   1.529207727181	  -0.386371153722
C 	  -3.173346734415	   1.681106860834	  -2.154502160911
H 	  -4.045586813048	   1.037188840024	  -2.308798835423
H 	  -2.416624396476	   1.412030316411	  -2.900336473563
H 	  -3.481603486992	   2.715578172964	  -2.344872021481
C 	  -3.978966198858	   1.581717320240	   0.829402153171
H 	  -4.391482467710	   2.597976335559	   0.843088053641
H 	  -3.685661702812	   1.326301919333	   1.852875976008
H 	  -4.773188176658	   0.888666902389	   0.540318876647
C 	  -1.466079851497	   3.050381003155	  -0.029369025306
C 	  -1.419338082525	   3.616098605234	   1.256595496511
H 	  -2.024462786120	   3.190092470791	   2.054611585184
C 	  -0.607482169466	   4.713999095764	   1.541366117053
H 	  -0.586132355622	   5.128087128606	   2.546458116778
C 	   0.173010058822	   5.281857550332	   0.534119389456
H 	   0.805946868502	   6.138692586859	   0.750977026882
C 	   0.128144121332	   4.752161666854	  -0.755570991530
H 	   0.723044130813	   5.198673446793	  -1.548665829493
C 	  -0.681694018078	   3.649878739087	  -1.029182884001
H 	  -0.699290545843	   3.250491201906	  -2.041119691281
Si	  -2.359555034649	  -1.687995935949	  -0.715877866944
C 	  -1.361734895008	  -3.198431717763	  -0.204529719533
H 	  -1.967808579373	  -4.092923558236	  -0.395679974922
H 	  -1.068015244504	  -3.210872290088	   0.849357472721
H 	  -0.443678414144	  -3.272159579804	  -0.796246054358
C 	  -2.655891024688	  -1.767430321271	  -2.573326053534
H 	  -3.120105340524	  -2.732239044079	  -2.812661895533
H 	  -1.703724807516	  -1.716916146040	  -3.111038922030
H 	  -3.306756307757	  -0.977834217343	  -2.957120693670
C 	  -4.015074887913	  -1.719904816007	   0.183656819241
C 	  -5.231168070377	  -1.534463471358	  -0.492232426703
H 	  -5.236830393879	  -1.420578291256	  -1.574105120819
C 	  -6.442867091604	  -1.481792965749	   0.197552591602
H 	  -7.372510054591	  -1.334235079795	  -0.346986573767
C 	  -6.460193168262	  -1.616991021926	   1.585269637684
H 	  -7.402083492068	  -1.571277099705	   2.126304103955
C 	  -5.265063617473	  -1.820690581249	   2.276056887906
H 	  -5.274390304331	  -1.938178120941	   3.357037101572
C 	  -4.059535392248	  -1.874733740093	   1.579549634814
H 	  -3.137685256944	  -2.038646951680	   2.134508699317
C 	   4.192092534787	   0.053210347607	   0.218005407482
S 	   1.005379586138	  -1.201026237297	  -2.319810897658
Cu	   1.693227550548	  -1.509745454326	  -0.238826208637
Cl	   1.944859242525	  -2.361568452233	   1.703809122655
72
cmpd 7, E+ZPVE = -3353.877978686216 au, free E = -3353.952329665114 au
P 	  -0.123252440801	  -0.273936074565	   1.318732236018
C 	   1.123456570632	  -0.378131094726	  -0.022919855906
C 	   0.410195825309	  -0.403739440556	  -1.355197109200
H 	   0.161412265782	  -1.468963751916	  -1.504762386938
H 	   1.040329203765	  -0.091752027101	  -2.191725516019
C 	  -0.868668895606	   0.428055418326	  -1.241307753924
H 	  -1.560861901458	   0.210232752814	  -2.063862162996
H 	  -0.579381033571	   1.481452707370	  -1.351329639156
C 	  -1.515047575405	   0.164954124117	   0.147552471302
Si	   2.766647342302	  -1.336639829558	   0.263502348052
C 	   2.806997393844	  -2.636744846715	  -1.093106786473
H 	   2.771241131253	  -2.176463253852	  -2.086601250177
H 	   1.949753384680	  -3.311667007550	  -1.000249703297
H 	   3.724367919367	  -3.233063300676	  -1.024934853300
C 	   2.706034341592	  -2.094271953551	   1.979643149113
H 	   3.641732668424	  -2.625968483295	   2.188314105070
H 	   1.874425213975	  -2.802502416387	   2.056920557013
H 	   2.572096591167	  -1.324886863510	   2.747731686188
C 	   4.996385538175	  -0.103198594638	  -1.057533921978
H 	   4.767481571832	  -0.757215004248	  -1.895009399386
C 	   6.037953261073	   0.812839440326	  -1.182560596685
H 	   6.611646842359	   0.857977641770	  -2.104514938536
C 	   6.329308468011	   1.684991832520	  -0.135162813835
H 	   7.133463886333	   2.409247216666	  -0.237792526759
C 	   5.584468267799	   1.631151339266	   1.043001349219
H 	   5.809569387818	   2.307593797253	   1.863760640552
C 	   4.546323158953	   0.710081780703	   1.166393990751
H 	   3.961083345326	   0.688268542113	   2.082763992325
Si	  -2.585614909473	  -1.447025009170	   0.152345927963
C 	  -3.440944058950	  -1.687891544136	   1.813856325078
H 	  -4.254855883604	  -0.968176972785	   1.945837879625
H 	  -2.749868748198	  -1.588847641409	   2.658046234072
H 	  -3.873761692497	  -2.694544422325	   1.849670157275
C 	  -3.866448203267	  -1.464686118479	  -1.231614169523
H 	  -4.192808511501	  -2.498636252498	  -1.396706606927
H 	  -3.483002479503	  -1.077782407591	  -2.181530673728
H 	  -4.741630021733	  -0.866181218864	  -0.964506942866
C 	  -1.478870209830	  -2.968890317740	  -0.118503922308
C 	  -1.314820426249	  -3.522250480968	  -1.400705093832
H 	  -1.814669846648	  -3.065430464761	  -2.252917480102
C 	  -0.525773528894	  -4.652769261941	  -1.612773352517
H 	  -0.416201781189	  -5.058369814217	  -2.615539086541
C 	   0.119214371323	  -5.263634426012	  -0.537006497426
H 	   0.734828532970	  -6.144990193418	  -0.697813715798
C 	  -0.032004910416	  -4.738001995531	   0.745983322333
H 	   0.462565117104	  -5.211875080177	   1.590471116157
C 	  -0.823152941815	  -3.606738279862	   0.949026392091
H 	  -0.932565790034	  -3.217935917308	   1.958575273267
Si	  -2.508348081812	   1.702720442014	   0.747282996900
C 	  -1.683956208385	   3.289194266359	   0.152073090163
H 	  -2.164588717065	   4.137427583136	   0.655099387274
H 	  -1.795657064867	   3.442436166972	  -0.926571561196
H 	  -0.616835929427	   3.307391196906	   0.392743986896
C 	  -2.657619950330	   1.742436593924	   2.625881759420
H 	  -3.322317618131	   2.562328554325	   2.924303222372
H 	  -1.677120272473	   1.933181617855	   3.076473721780
H 	  -3.051769184065	   0.815195384818	   3.051980782418
C 	  -4.228371449061	   1.649666229567	  -0.023886229968
C 	  -5.378943104268	   1.355917063779	   0.723533580841
H 	  -5.301001454659	   1.205375485850	   1.798432541516
C 	  -6.630779569356	   1.250275304682	   0.116422521389
H 	  -7.507555205988	   1.016106606046	   0.715451165023
C 	  -6.756255775827	   1.447932173810	  -1.258309698195
H 	  -7.729640986333	   1.363427780336	  -1.735069941253
C 	  -5.629022291851	   1.762196104174	  -2.018607475724
H 	  -5.722669351829	   1.924334541745	  -3.089672268827
C 	  -4.382847753397	   1.862019616932	  -1.404399601875
H 	  -3.513016453181	   2.094994859232	  -2.016248371039
C 	   4.227680739573	  -0.167808610809	   0.113943616838
S 	   1.035413901299	   1.485264307139	   1.810853065738
Cu	   1.905685833724	   1.565492620323	  -0.144793986375
Cl	   2.510187468518	   2.232288461445	  -2.087496703221
72
TS3, E+ZPVE = -3353.877314636039 au, free E = -3353.951539094911 au
P 	  -0.194633579953	   0.381032470489	  -1.378737857187
C 	   1.121722095938	   0.397367807698	  -0.107006873531
C 	   0.460425490212	   0.305072324600	   1.260374490917
H 	   0.226201843282	   1.357793412881	   1.491772148899
H 	   1.113212970571	  -0.064157775076	   2.057777979570
C 	  -0.832124683936	  -0.502675482798	   1.147782275510
H 	  -1.482649056737	  -0.325014610838	   2.012451022186
H 	  -0.561409461391	  -1.565414253163	   1.183461669813
C 	  -1.532882696498	  -0.147738738293	  -0.192931506981
Si	   2.732409059480	   1.410761293119	  -0.359655460230
C 	   2.719507165448	   2.692581285677	   1.013879143195
H 	   2.705436771794	   2.223761771268	   2.003986300935
H 	   1.835014971316	   3.331929211135	   0.929725603871
H 	   3.610417996058	   3.328288003616	   0.951597770478
C 	   2.664552133124	   2.205989360269	  -2.059085436744
H 	   3.594396423635	   2.749716109996	  -2.262110812477
H 	   1.829284808378	   2.913296017196	  -2.111261667146
H 	   2.527614512392	   1.457913809841	  -2.847326382354
C 	   4.874870481836	   0.099135668998	   1.025946768925
H 	   4.566067691587	   0.671631963091	   1.896779088296
C 	   5.913108878090	  -0.819841009852	   1.158661296248
H 	   6.403042725326	  -0.947178403564	   2.120020390918
C 	   6.304776517578	  -1.591332166520	   0.066707048485
H 	   7.106786203653	  -2.317293084884	   0.173421947606
C 	   5.660386495138	  -1.438228069244	  -1.161342785337
H 	   5.963446597123	  -2.038136198378	  -2.015856674151
C 	   4.622129222752	  -0.518878813372	  -1.290332505570
H 	   4.115554047452	  -0.420732220179	  -2.247462683785
Si	  -2.622481226241	   1.444175189588	  -0.056317641263
C 	  -3.540404203827	   1.772652822200	  -1.669738547007
H 	  -4.343731847631	   1.044675599338	  -1.818550441034
H 	  -2.881149325820	   1.742539387737	  -2.544206864774
H 	  -3.994778099063	   2.769412645776	  -1.625703944505
C 	  -3.852615187855	   1.350196424171	   1.368341535193
H 	  -4.203893733539	   2.363768994064	   1.596780713889
H 	  -3.424995752148	   0.929175012608	   2.284408509781
H 	  -4.717821084153	   0.738614221338	   1.098455965631
C 	  -1.526469633206	   2.962115477665	   0.264346519509
C 	  -1.317611801367	   3.437854294546	   1.570793462651
H 	  -1.765140199162	   2.914038874798	   2.413489460980
C 	  -0.554310550003	   4.578398594646	   1.818646984537
H 	  -0.410383804316	   4.924353365588	   2.839173831783
C 	   0.021165741338	   5.275939210839	   0.756300872810
H 	   0.616325647253	   6.165591292777	   0.945446169331
C 	  -0.169074511092	   4.823886733525	  -0.549334392223
H 	   0.274248404959	   5.363436953068	  -1.382715695211
C 	  -0.935687170080	   3.682998873624	  -0.788597463263
H 	  -1.082230735033	   3.357961502866	  -1.816162411985
Si	  -2.515613231016	  -1.658910423587	  -0.875368666794
C 	  -1.661774722522	  -3.271968605846	  -0.405685077748
H 	  -2.143859677597	  -4.087490835309	  -0.959116328995
H 	  -1.754896367948	  -3.502753417860	   0.660815453241
H 	  -0.597639122064	  -3.264796140681	  -0.659250728925
C 	  -2.683382561428	  -1.573924065335	  -2.751027754608
H 	  -3.329623285533	  -2.389043740683	  -3.098644631664
H 	  -1.703895203180	  -1.706074270027	  -3.225807988333
H 	  -3.106351969244	  -0.630669651355	  -3.108837889350
C 	  -4.221819961352	  -1.686252302946	  -0.075463730121
C 	  -5.390953591727	  -1.355232060540	  -0.777054798630
H 	  -5.337148665712	  -1.124276925894	  -1.839292250078
C 	  -6.631780539927	  -1.315279046074	  -0.140258683041
H 	  -7.523598661231	  -1.050880812835	  -0.703371038792
C 	  -6.726968708226	  -1.617838127565	   1.217706391333
H 	  -7.691806754419	  -1.585046543550	   1.717569305313
C 	  -5.580562720948	  -1.971053363568	   1.930781593768
H 	  -5.650515498710	  -2.215746470591	   2.987831724615
C 	  -4.345454041881	  -2.004876923973	   1.287629339183
H 	  -3.460851740834	  -2.272035812261	   1.863388817597
C 	   4.204040391133	   0.261797056362	  -0.196334062717
S 	   1.129414188768	  -1.281387079270	  -1.685671831990
Cu	   2.009153649802	  -1.661358896407	   0.240074428405
Cl	   2.599686071073	  -2.490927944183	   2.115599757900
72
kS-endo-5CuCl, E+ZPVE = -3353.897354840088 au, free E = -3353.972877715785 au
P 	  -0.019552227161	   0.636746858725	  -1.436628156937
C 	   1.269977132921	   0.589847942868	  -0.118056573990
C 	   0.580251252308	   0.295655179387	   1.214684543202
H 	   0.418597424973	   1.269237538244	   1.692299912784
H 	   1.213839164603	  -0.297561188543	   1.884797585433
C 	  -0.762048452858	  -0.413831486921	   0.983822784745
H 	  -1.428744451771	  -0.269811502318	   1.841011069564
H 	  -0.584388339028	  -1.495869220096	   0.941166561270
C 	  -1.398667988542	   0.084624088200	  -0.341542136861
Si	   2.870762125530	   1.631968491620	  -0.087368642844
C 	   2.833811360141	   2.727029587994	   1.438068415893
H 	   2.837564467262	   2.124309766424	   2.353403409215
H 	   1.946467347427	   3.367319300112	   1.447886234536
H 	   3.720962500216	   3.370771985017	   1.460515008380
C 	   2.978103947244	   2.640661846349	  -1.667806925212
H 	   3.906003421839	   3.222629548274	  -1.711064802304
H 	   2.137352863506	   3.341864294265	  -1.712112039537
H 	   2.937889828067	   1.996193084935	  -2.553075331405
C 	   4.159519608770	  -0.724117388911	   0.892638264307
H 	   3.301841577681	  -0.821241197109	   1.555311185407
C 	   5.121623405040	  -1.730885802508	   0.918039366200
H 	   4.994023999304	  -2.578435522118	   1.586026974547
C 	   6.228569666873	  -1.651403687517	   0.072464574899
H 	   6.981283926228	  -2.435743868684	   0.084807917925
C 	   6.361825134186	  -0.567238626224	  -0.794110044709
H 	   7.221278358910	  -0.502915090810	  -1.457258869955
C 	   5.384528916668	   0.428485806639	  -0.824911337171
H 	   5.495432571780	   1.251697542493	  -1.528063095532
Si	  -2.434369033501	   1.696104765893	  -0.036904742864
C 	  -3.374980516487	   2.236832046271	  -1.578114499653
H 	  -4.221747454316	   1.572055450388	  -1.775884356271
H 	  -2.744418486772	   2.271526068396	  -2.473135049160
H 	  -3.772095829552	   3.244512454962	  -1.408568199321
C 	  -3.649670843981	   1.480104083215	   1.386330001171
H 	  -4.021984100013	   2.471700224997	   1.672000409122
H 	  -3.206991462310	   1.021161389801	   2.276194417726
H 	  -4.503720162514	   0.865720188482	   1.088827582136
C 	  -1.289472526669	   3.136940832738	   0.420355867441
C 	  -1.116384666081	   3.526591683639	   1.759186043028
H 	  -1.595816091740	   2.957308906463	   2.552881481891
C 	  -0.353610440015	   4.643355163517	   2.099906276598
H 	  -0.240519001221	   4.925663124324	   3.143621532795
C 	   0.263734649995	   5.396980030077	   1.101348960374
H 	   0.859368283016	   6.267450461886	   1.363695593577
C 	   0.116633184880	   5.024522688397	  -0.234491903762
H 	   0.594107946378	   5.607132614172	  -1.018490040668
C 	  -0.655353559083	   3.911404916127	  -0.567067377514
H 	  -0.775040391373	   3.654956009219	  -1.618058022035
Si	  -2.432611243528	  -1.291200550056	  -1.212498651325
C 	  -1.575284757243	  -2.966503134972	  -1.153029245080
H 	  -2.269359908825	  -3.706642145493	  -1.571575088423
H 	  -1.305274596691	  -3.306727996394	  -0.147299329538
H 	  -0.667270581262	  -2.978920991935	  -1.765751195861
C 	  -2.735515400171	  -0.903618298015	  -3.032789186074
H 	  -3.344018201375	  -1.706687581065	  -3.466527131895
H 	  -1.785849813348	  -0.881714844834	  -3.580678396458
H 	  -3.247212630373	   0.044043689085	  -3.216691479464
C 	  -4.059764731535	  -1.445705636449	  -0.284291706065
C 	  -5.280092453237	  -1.009415027748	  -0.821606596825
H 	  -5.317923025181	  -0.627195161130	  -1.839783190183
C 	  -6.455962679578	  -1.051804911919	  -0.071637035883
H 	  -7.390511528625	  -0.704308148658	  -0.505424483365
C 	  -6.430777032724	  -1.540449188418	   1.234333424272
H 	  -7.344433811442	  -1.570119241157	   1.822711982645
C 	  -5.231521908416	  -1.999911905096	   1.780605572254
H 	  -5.209484434392	  -2.392228575102	   2.794275235117
C 	  -4.061324339732	  -1.953692757306	   1.026231285776
H 	  -3.134471050656	  -2.313741169278	   1.469488706193
C 	   4.263397859278	   0.371327356334	   0.016004353344
S 	   1.536427766897	  -0.875910716981	  -1.274079206000
Cu	   1.380224983073	  -2.550833704423	   0.088137194733
Cl	   1.332430115189	  -3.919846805972	   1.691542243986
2
CuCl, E+ZPVE = -657.557838 au, free E = -657.581146 au
Cu        1.524837    2.099992    0.504971
Cl        1.550723    3.899234   -0.641572
82
eta2-P,S 3Au, E+ZPVE = -3559.621427524709 au, free E = -3559.707170937440 au
P 	  -1.102447587018	  -0.602438891879	   0.021577912720
C 	  -1.159774534051	  -1.468749873219	  -1.392838142951
C 	  -1.967171099265	  -0.668055209189	  -2.392026334190
H 	  -2.951236387232	  -1.147501530529	  -2.498141871457
H 	  -1.500747120295	  -0.674407112050	  -3.384985193255
C 	  -2.112576688869	   0.792413517154	  -1.894978222519
H 	  -3.013177167123	   1.259658366391	  -2.305556139659
H 	  -1.258387350875	   1.357138425246	  -2.285003283536
C 	  -2.111987267297	   0.869010003369	  -0.331185034529
Si	  -0.363198286861	  -3.117195899151	  -1.780566051537
C 	   0.567881928017	  -2.918383445948	  -3.406938519186
H 	   1.294763024694	  -2.101652294645	  -3.347280803312
H 	  -0.121762375513	  -2.697564169266	  -4.230246282268
H 	   1.106234076114	  -3.839857116841	  -3.657244537555
C 	  -1.740965484615	  -4.389783463179	  -1.951873389538
H 	  -1.340696890218	  -5.380277484437	  -2.197887040628
H 	  -2.434897187172	  -4.092145006226	  -2.746595887028
H 	  -2.325753806361	  -4.463208691804	  -1.029337279832
C 	   2.120412254243	  -3.042438807007	  -0.379414424593
H 	   2.463792224785	  -2.415522399447	  -1.197492585937
C 	   2.977411286054	  -3.274419851323	   0.697561671168
H 	   3.971076044624	  -2.834012590118	   0.700292393427
C 	   2.546729965998	  -4.049153869795	   1.773982101845
H 	   3.209351424629	  -4.225588849212	   2.617644660864
C 	   1.263749194100	  -4.596212643664	   1.764922379957
H 	   0.925001417374	  -5.202452852848	   2.601619663620
C 	   0.411389643104	  -4.357142219190	   0.688443504459
H 	  -0.593183795924	  -4.774274118536	   0.709222127138
Si	  -3.882101843120	   0.558229854731	   0.406042068892
C 	  -3.916710129017	   0.876433081405	   2.258447359685
H 	  -3.861909782453	   1.948742893180	   2.471558910565
H 	  -3.092010196011	   0.376671682644	   2.776556202371
H 	  -4.860152243425	   0.499024231672	   2.670083482578
C 	  -5.156820996332	   1.643986135557	  -0.456539808081
H 	  -6.156100410847	   1.320774635706	  -0.139908978415
H 	  -5.117903570050	   1.576818002969	  -1.548768665445
H 	  -5.031937451727	   2.695337844325	  -0.184110399742
C 	  -4.351706717400	  -1.248319683988	   0.107129106736
C 	  -5.037840803800	  -1.633887475263	  -1.056734663618
H 	  -5.323376366601	  -0.881417558273	  -1.789735852381
C 	  -5.371746488026	  -2.965752769907	  -1.296789824900
H 	  -5.901422923243	  -3.238394986209	  -2.206376901426
C 	  -5.032326259414	  -3.946551776830	  -0.365119132240
H 	  -5.289273549573	  -4.986516000654	  -0.549794254784
C 	  -4.366106683838	  -3.586631822582	   0.805956599277
H 	  -4.105665330029	  -4.344218458141	   1.541071605954
C 	  -4.034458139516	  -2.252218239221	   1.037659455129
H 	  -3.521451352713	  -1.993549710822	   1.960829427178
Si	  -1.276760020745	   2.514315305095	   0.244315519597
C 	   0.232308840360	   2.830200146213	  -0.844959344895
H 	   0.980339366881	   3.380728196946	  -0.263248531282
H 	  -0.011671743147	   3.427861935078	  -1.730301498639
H 	   0.706722906179	   1.900785203518	  -1.173922403382
C 	  -0.770065404853	   2.544848355550	   2.053695968511
H 	  -0.500577241020	   3.575708307975	   2.317464138963
H 	   0.113241130020	   1.918970492384	   2.215142965107
H 	  -1.546603394299	   2.204737867708	   2.742561028595
C 	  -2.562649420139	   3.858700481404	  -0.058579121028
C 	  -3.253190444203	   4.464759792279	   1.002429595261
H 	  -2.995142242597	   4.213206370243	   2.028985928546
C 	  -4.275182021646	   5.385679717634	   0.770117032933
H 	  -4.798280689441	   5.839774877938	   1.608183067139
C 	  -4.624437123857	   5.722721744168	  -0.537096568215
H 	  -5.423148215691	   6.436674012107	  -0.721700799410
C 	  -3.939409695432	   5.146091731047	  -1.607419294873
H 	  -4.201754471541	   5.412459965756	  -2.628408766935
C 	  -2.920029131154	   4.227682168141	  -1.366213015364
H 	  -2.399495662312	   3.787326375028	  -2.214646110226
C 	   0.819353522656	  -3.571305432056	  -0.399356025797
S 	  -0.670869858320	  -1.207461351355	   1.895666689244
Au	   1.330272912820	  -0.251128358637	   0.957387871982
C 	   2.928479539144	   0.612276152987	   0.056245423091
C 	   3.883716032125	   1.324136089411	   0.771315458722
C 	   3.122850547831	   0.544618421903	  -1.317244168668
C 	   4.981913854082	   1.932592743857	   0.169538621862
C 	   4.201630978480	   1.135898636076	  -1.965227204645
C 	   5.139506775520	   1.835155296685	  -1.210410551936
F 	   2.221043397367	  -0.099050132320	  -2.097597581829
F 	   4.346607491645	   1.049280418684	  -3.292396195473
F 	   6.185426533543	   2.410239765773	  -1.808134620006
F 	   5.883148163656	   2.606215059466	   0.891700222733
F 	   3.768510897760	   1.446986016639	   2.108127737570
82
eta2-P,C 3Au, E+ZPVE = -3559.622277672962 au, free E = -3559.708954975652 au
C 	   0.670712329137	  -1.383881315651	  -0.210876785483
C 	   1.284108029646	  -0.780572161305	  -1.485666883297
H 	   0.518597842066	  -0.278765046514	  -2.086359646108
H 	   1.706013715290	  -1.582800085364	  -2.103714154389
C 	   2.413357041560	   0.189995847919	  -1.083298872932
H 	   2.634987749882	   0.905480402583	  -1.880720684309
H 	   3.317266482113	  -0.417581827480	  -0.955136103858
C 	   2.099596187653	   0.922326626226	   0.261143465782
S 	   0.984752544701	  -0.573427372820	   3.014487596894
Si	   0.378826184518	  -3.253364823976	  -0.127968230778
C 	  -0.714028735006	  -3.717851272024	  -1.582156202976
H 	  -0.304273544908	  -3.344594418097	  -2.527788325644
H 	  -1.707005685270	  -3.272346151021	  -1.455025448852
H 	  -0.832217000949	  -4.804561163760	  -1.665637626109
C 	  -0.364102126133	  -3.763752647412	   1.514842226184
H 	  -0.488527010579	  -4.852651943578	   1.547937449085
H 	  -1.345675152768	  -3.296659920043	   1.655511731167
H 	   0.268359464930	  -3.459909009709	   2.354864328465
C 	   2.555182462209	  -4.566034581071	  -1.509237901819
H 	   1.852059200305	  -4.741154805357	  -2.321240471872
C 	   3.879982358951	  -4.979499537310	  -1.658710205584
H 	   4.195533449640	  -5.469609928202	  -2.576674808066
C 	   4.797502149304	  -4.763424191583	  -0.631648242955
H 	   5.830086464368	  -5.083779572156	  -0.746567717191
C 	   4.386602083755	  -4.136157391846	   0.546006225178
H 	   5.097325478957	  -3.964696866122	   1.350732407300
C 	   3.062599956418	  -3.726442525087	   0.689028512742
H 	   2.759734986768	  -3.233349367096	   1.611734342158
Si	   1.089166830790	   2.567517804520	   0.063982848388
C 	   0.166038851781	   2.927918047949	   1.658795400544
H 	   0.836408506254	   2.933005358394	   2.522931228437
H 	  -0.620638636661	   2.193237797478	   1.859949370171
H 	  -0.310989617907	   3.913155028384	   1.591022725064
C 	   2.247095488003	   3.981841100747	  -0.390744398968
H 	   1.633852219627	   4.818977934248	  -0.744785871195
H 	   2.945591603264	   3.711209522711	  -1.189109502699
H 	   2.838672171861	   4.332940221076	   0.459159081918
C 	  -0.144727466607	   2.423910497895	  -1.352028398838
C 	   0.269477865247	   2.325600419805	  -2.692534319084
H 	   1.328981044849	   2.356659698244	  -2.939379345307
C 	  -0.653426793360	   2.194209760023	  -3.727836432115
H 	  -0.308050389151	   2.110944162033	  -4.755550315936
C 	  -2.021253481655	   2.173661649151	  -3.445617768353
H 	  -2.742436264122	   2.061060630305	  -4.251193008079
C 	  -2.456462196740	   2.311754377303	  -2.130407943320
H 	  -3.517564955426	   2.297470813566	  -1.895543093108
C 	  -1.525632574828	   2.442789401055	  -1.099437762702
H 	  -1.888647425909	   2.546530790638	  -0.082039298724
Si	   3.771807356054	   1.166811154609	   1.222741347766
C 	   4.469128754409	  -0.519651979126	   1.698608293230
H 	   5.519642494437	  -0.394184826079	   1.986516110637
H 	   4.436988307847	  -1.244818873151	   0.878200883246
H 	   3.927285704549	  -0.948705242210	   2.547052420621
C 	   3.565478225523	   2.229840483174	   2.757822888174
H 	   4.529000828932	   2.311373159252	   3.274984011346
H 	   2.850355680117	   1.760014111226	   3.440715151849
H 	   3.214418626369	   3.243717427872	   2.540328764943
C 	   5.028532144678	   1.963639628153	   0.057376603392
C 	   5.463463135857	   3.284698829842	   0.252014378647
H 	   5.053297958382	   3.874906897425	   1.067573186906
C 	   6.418856603657	   3.868828138199	  -0.578249551936
H 	   6.732936466454	   4.895011177715	  -0.404104104874
C 	   6.970958664740	   3.136625147823	  -1.628023506831
H 	   7.713930311210	   3.589578479237	  -2.279699102168
C 	   6.575358576912	   1.814540121170	  -1.827856646080
H 	   7.014088980716	   1.229350492959	  -2.632429285939
C 	   5.622906385179	   1.237482118344	  -0.989867259493
H 	   5.354412943040	   0.196696398757	  -1.153989846380
C 	   2.121827639269	  -3.933419857402	  -0.334674673309
P 	   1.093092349886	  -0.346455150656	   1.093586913018
Au	  -1.297646910729	  -0.493877939326	   0.228520147242
C 	  -3.293962789457	  -0.033456513785	   0.278127952761
C 	  -3.835142360133	   0.965929169704	   1.073806329792
C 	  -4.173903582154	  -0.663997161962	  -0.591207230651
C 	  -5.171499570387	   1.348911416425	   1.008944288527
C 	  -5.518751216023	  -0.321962773301	  -0.691823674815
C 	  -6.018552947600	   0.694452634506	   0.118091969556
F 	  -3.045367861612	   1.647606643031	   1.932785525324
F 	  -5.652056282218	   2.328180367732	   1.782146901942
F 	  -7.305086797254	   1.040949275472	   0.040425701313
F 	  -6.332765936112	  -0.945981724758	  -1.549833784620
F 	  -3.726923305227	  -1.640519694866	  -1.411680052364