26
TableS6-A-1 Cp2TiS5  G(1M) = -3227.4446 Eh Minimum Chrg 0 Mult 1
Ti       1.035908468     -0.032319889     -0.001816117
S       -0.444165365     -0.735514784     -1.807157532
S       -2.160808510      0.450292586     -1.742568165
S       -3.162423798     -0.217508625     -0.032235533
S       -2.186213550      0.611621941      1.622309235
S       -0.475480580     -0.565566495      1.831509407
C        1.002915410      2.027860493     -1.249795312
C        2.313198844      1.831047695     -0.768977634
C        2.273634301      1.899679913      0.652845991
C        0.939526651      2.140932546      1.038734526
C        0.152554838      2.211191863     -0.133784684
H       -0.912555008      2.374149118     -0.170858566
H        0.576115084      2.230634678      2.051948426
H        3.118727771      1.810236732      1.319992789
H        3.194751111      1.677492160     -1.374556885
H        0.695215203      2.015501232     -2.285237481
C        2.070192249     -1.814893186      1.252445301
C        3.100105714     -0.996257056      0.735820688
C        3.071560777     -1.096521367     -0.676962534
C        2.026512587     -1.980308152     -1.029839664
C        1.400388293     -2.418830230      0.160769887
H        0.534050077     -3.062089981      0.222809746
H        1.757414029     -2.273950327     -2.035387169
H        3.743897460     -0.608293475     -1.367175428
H        3.799510295     -0.417396504      1.320714218
H        1.837816647     -1.956552887      2.299310488

34
TableS6-A-2 Cp2Ti(CMe2)  G(1M) = -2947.0728 Eh Minimum Chrg 0 Mult 1
Ti       1.071768580     -0.043267953     -0.004757651
S       -0.435220366     -0.790290175     -1.765812758
S       -2.175294718      0.329716462     -1.642187227
C       -2.999701378     -0.201133060     -0.049494190
S       -2.207951308      0.482863884      1.501937470
S       -0.477510287     -0.624703947      1.777579958
C        0.988150356      2.012561990     -1.253810949
C        2.302930273      1.852098600     -0.769123403
C        2.257688074      1.919746360      0.652258180
C        0.915512407      2.124124312      1.034859902
C        0.131659280      2.176796882     -0.140146539
H       -0.938489316      2.299031893     -0.179972360
H        0.543766321      2.199337962      2.046375322
H        3.103416306      1.850750113      1.321219879
H        3.190123190      1.720087091     -1.371707263
H        0.680569111      1.987616952     -2.289203546
C        2.145679421     -1.800560614      1.252150742
C        3.157145148     -0.957676091      0.738962404
C        3.134974790     -1.057074439     -0.674220188
C        2.112145996     -1.964254905     -1.031530092
C        1.496083632     -2.420897695      0.157645346
H        0.648506101     -3.088584609      0.217138131
H        1.845905502     -2.256861995     -2.038220874
H        3.795705058     -0.549499523     -1.361677665
H        3.838963689     -0.360053922      1.325767824
H        1.906656119     -1.942720962      2.297526347
C       -3.122981592     -1.712030286      0.023063770
H       -3.656045427     -2.080501111     -0.860091575
H       -2.137291347     -2.182421935      0.054530599
H       -3.672010054     -1.993578422      0.928158696
C       -4.366302239      0.493563242     -0.097139096
H       -4.941605301      0.236884611      0.798466364
H       -4.268465518      1.582886556     -0.148465171
H       -4.922571417      0.151761861     -0.976206032

38
TableS6-A-3 (EtCp)2TiS5  G(1M) = -3384.5652 Eh Minimum Chrg 0 Mult 1
Ti       0.770913000      0.097253000     -0.416580000
S       -0.846108000     -1.290058000     -1.579065000
S       -2.680014000     -0.287746000     -1.531603000
S       -3.306355000     -0.492289000      0.451408000
S       -2.252132000      0.927111000      1.561886000
S       -0.341369000      0.099788000      1.756451000
C        1.914667000      2.152350000     -0.883975000
C        0.775837000      2.535690000     -0.141182000
C       -0.362343000      2.178913000     -0.918552000
C        0.075424000      1.622453000     -2.138528000
C        1.484110000      1.583688000     -2.115984000
H        2.119990000      1.216619000     -2.909209000
H       -0.556940000      1.261095000     -2.935227000
H       -1.391329000      2.322381000     -0.623250000
H        2.943627000      2.286062000     -0.581772000
C        1.965251000     -1.923290000     -1.027714000
C        1.496206000     -2.166395000      0.290759000
C        2.116769000     -1.204550000      1.130211000
C        2.963084000     -0.389383000      0.344423000
C        2.871540000     -0.837421000     -0.995888000
H        3.412475000     -0.437022000     -1.840515000
H        3.581896000      0.415514000      0.714149000
H        1.984478000     -1.128540000      2.201935000
H        1.681090000     -2.487254000     -1.907366000
C        0.601120000     -3.277440000      0.741621000
H       -0.188901000     -2.868420000      1.382411000
H        0.103540000     -3.716557000     -0.128337000
C        0.752721000      3.293395000      1.151034000
H        0.670489000      4.361884000      0.902568000
H       -0.161773000      3.036542000      1.696524000
C        1.971677000      3.070176000      2.041570000
H        1.887885000      3.655956000      2.961555000
H        2.053361000      2.014574000      2.320904000
H        2.898558000      3.373007000      1.542518000
C        1.390652000     -4.353663000      1.499578000
H        2.180075000     -4.779263000      0.871408000
H        1.862196000     -3.938916000      2.396407000
H        0.726306000     -5.165290000      1.811863000

44
TableS6-A-4 (nPrCp)2TiS5  G(1M) = -3463.1200 Eh Minimum Chrg 0 Mult 1
Ti      -0.109076000     -0.513346000     -0.672416000
S       -1.086963000      1.601729000     -1.350255000
S        0.404828000      3.058709000     -1.196812000
S        0.611843000      3.340111000      0.863501000
S        1.778068000      1.758230000      1.568587000
S        0.458388000      0.136527000      1.612783000
C        1.459431000     -2.060301000     -1.620709000
C        2.237553000     -1.222701000     -0.790426000
C        2.142726000      0.092360000     -1.327573000
C        1.351021000      0.052236000     -2.494306000
C        0.907122000     -1.273723000     -2.670927000
H        0.285226000     -1.630554000     -3.479753000
H        1.103207000      0.893783000     -3.123279000
H        2.611073000      0.972609000     -0.912325000
H        1.321448000     -3.124980000     -1.496243000
C       -2.443812000     -0.988406000     -1.124107000
C       -2.391963000     -0.720727000      0.269581000
C       -1.566941000     -1.721060000      0.848052000
C       -1.126757000     -2.596644000     -0.170783000
C       -1.673348000     -2.143238000     -1.396030000
H       -1.544756000     -2.607934000     -2.362414000
H       -0.501706000     -3.466153000     -0.026523000
H       -1.337826000     -1.813705000      1.901945000
H       -2.996154000     -0.407016000     -1.851725000
C       -3.132831000      0.343187000      1.016740000
H       -2.428543000      0.902318000      1.644222000
H       -3.556970000      1.057031000      0.302107000
C        3.100925000     -1.639190000      0.359371000
H        4.113762000     -1.821651000     -0.032152000
H        3.192901000     -0.799637000      1.058745000
C        2.623909000     -2.881132000      1.110877000
H        1.595404000     -2.709694000      1.454215000
H        2.597799000     -3.741963000      0.429072000
C       -4.254242000     -0.249049000      1.887807000
H       -3.815127000     -0.923042000      2.635098000
H       -4.721233000      0.571306000      2.446748000
C        3.517507000     -3.201605000      2.306017000
H        4.553151000     -3.373195000      1.991197000
H        3.518551000     -2.371478000      3.020921000
H        3.174734000     -4.097493000      2.832826000
C       -5.311347000     -0.993232000      1.076201000
H       -6.114112000     -1.368786000      1.718487000
H       -5.762427000     -0.334224000      0.325068000
H       -4.876093000     -1.849043000      0.548339000

44
TableS6-A-5 (iPrCp)2TiS5  G(1M) = -3463.1199 Eh Minimum Chrg 0 Mult 1
Ti       0.128937000     -0.684121000     -0.344415000
S       -1.521711000      0.772548000     -1.348762000
S       -0.725412000      2.705118000     -1.346880000
S       -0.794578000      3.280961000      0.661114000
S        0.827421000      2.366883000      1.610700000
S        0.218223000      0.381176000      1.846390000
C        2.255511000     -1.575642000     -0.988110000
C        2.571071000     -0.392546000     -0.284589000
C        2.017676000      0.689056000     -1.027839000
C        1.406831000      0.177968000     -2.191867000
C        1.533262000     -1.225056000     -2.165817000
H        1.166226000     -1.906081000     -2.921048000
H        0.903478000      0.755853000     -2.952234000
H        2.070599000      1.730998000     -0.748316000
H        2.524213000     -2.580145000     -0.691053000
C       -1.610790000     -2.256974000     -0.988531000
C       -2.073883000     -1.739988000      0.254913000
C       -1.107414000     -2.091592000      1.229004000
C       -0.076469000     -2.836407000      0.604096000
C       -0.402288000     -2.955780000     -0.767730000
H        0.168905000     -3.488662000     -1.512955000
H        0.790948000     -3.253055000      1.097727000
H       -1.163794000     -1.860061000      2.283742000
H       -2.120612000     -2.149604000     -1.938306000
C       -3.432973000     -1.143279000      0.500096000
H       -3.739935000     -0.623909000     -0.416986000
C        3.473269000     -0.256472000      0.910319000
H        3.115296000      0.596879000      1.500461000
C        4.894599000      0.070104000      0.419906000
H        5.564737000      0.228431000      1.271773000
H        5.293630000     -0.754638000     -0.181781000
H        4.902269000      0.973582000     -0.197490000
C       -3.464331000     -0.143162000      1.653962000
H       -3.193521000     -0.621813000      2.602196000
H       -2.772560000      0.684814000      1.479893000
H       -4.474988000      0.262322000      1.766794000
C        3.478079000     -1.493311000      1.806544000
H        4.135193000     -1.334567000      2.667394000
H        2.473212000     -1.706017000      2.183822000
H        3.850469000     -2.373394000      1.268710000
C       -4.423616000     -2.296768000      0.745183000
H       -4.156254000     -2.846509000      1.654861000
H       -5.437442000     -1.901977000      0.871023000
H       -4.429549000     -3.005093000     -0.089649000

50
TableS6-A-6 (nBuCp)2TiS5  G(1M) = -3541.6745 Eh Minimum Chrg 0 Mult 1
Ti      -0.174928000      0.815516000      0.330710000
S        1.908131000      1.540350000     -0.681034000
S        1.615900000      1.590891000     -2.750506000
S        1.571567000     -0.426565000     -3.293732000
S       -0.335291000     -1.131665000     -2.819742000
S       -0.283548000     -1.376144000     -0.743430000
C       -2.337917000      1.786832000      0.688467000
C       -2.460858000      1.072911000     -0.524528000
C       -1.568450000      1.680671000     -1.452463000
C       -0.938353000      2.777162000     -0.827640000
C       -1.394410000      2.836948000      0.504643000
H       -1.101543000      3.571659000      1.241329000
H       -0.211916000      3.434993000     -1.280168000
H       -1.410014000      1.357645000     -2.470870000
H       -2.882962000      1.585740000      1.599850000
C        1.389175000      1.060002000      2.166479000
C        1.483576000     -0.306435000      1.791315000
C        0.207420000     -0.883691000      2.022695000
C       -0.655905000      0.107711000      2.542619000
C        0.079003000      1.314755000      2.635259000
H       -0.287400000      2.256652000      3.015985000
H       -1.685615000     -0.044034000      2.833030000
H       -0.051429000     -1.921423000      1.855797000
H        2.196552000      1.779615000      2.113516000
C        2.705150000     -1.039553000      1.333811000
H        2.474882000     -1.585749000      0.411288000
H        3.489542000     -0.316298000      1.085872000
C       -3.424132000     -0.031658000     -0.829721000
H       -4.330975000      0.423832000     -1.256631000
H       -3.000556000     -0.663567000     -1.619317000
C       -3.811615000     -0.897345000      0.367450000
H       -2.896399000     -1.298780000      0.824227000
H       -4.310038000     -0.282762000      1.131041000
C        3.216492000     -2.015846000      2.406354000
H        2.442541000     -2.767683000      2.615994000
H        4.075125000     -2.562695000      1.994104000
C       -4.727702000     -2.055908000     -0.021133000
H       -5.632627000     -1.660540000     -0.503135000
H       -4.219747000     -2.672294000     -0.775131000
C        3.625950000     -1.329887000      3.708362000
H        2.760512000     -0.800188000      4.129186000
H        4.378727000     -0.559886000      3.487101000
C       -5.115913000     -2.921676000      1.174864000
H       -5.767696000     -3.748941000      0.876970000
H       -4.227310000     -3.351680000      1.650991000
H       -5.647488000     -2.333310000      1.931619000
C        4.178096000     -2.311861000      4.738978000
H        4.464119000     -1.803494000      5.665259000
H        3.432691000     -3.074281000      4.992316000
H        5.063776000     -2.830043000      4.354223000

45
TableS6-A-7 Cp2Ti(SArCl)2  G(1M) = -3541.6737 Eh Minimum Chrg 0 Mult 1
Ti       1.111465000     -0.561211000     -0.035417000
S        0.185686000      1.157532000     -1.478483000
S       -0.766860000     -0.866391000      1.471329000
C        1.704823000     -2.817127000     -0.480300000
C        2.414897000     -2.020410000     -1.416760000
C        1.474556000     -1.403316000     -2.264221000
C        0.178388000     -1.832999000     -1.866521000
C        0.326705000     -2.716828000     -0.779053000
H       -0.474817000     -3.211318000     -0.251064000
H       -0.758086000     -1.527653000     -2.310488000
H        1.696193000     -0.714111000     -3.066757000
H        2.135156000     -3.415761000      0.310736000
C        3.293146000      0.295265000      0.348459000
C        3.107147000     -0.765426000      1.273807000
C        2.082205000     -0.391254000      2.164085000
C        1.643757000      0.912907000      1.803910000
C        2.404355000      1.338039000      0.696385000
H        2.307690000      2.285587000      0.187988000
H        0.857362000      1.476315000      2.285012000
H        1.687930000     -0.993226000      2.970526000
H        3.646826000     -1.701716000      1.284245000
H        4.002396000      0.319006000     -0.467446000
C       -2.213553000     -1.511336000      0.657095000
C       -2.851347000     -2.637655000      1.191332000
C       -2.776130000     -0.881303000     -0.458184000
H       -2.431423000     -3.125746000      2.066249000
H       -2.291488000     -0.004559000     -0.879502000
C       -4.017472000     -3.133900000      0.620165000
C       -3.942665000     -1.368857000     -1.035059000
H       -4.507648000     -4.007964000      1.035687000
H       -4.378081000     -0.875129000     -1.897673000
C       -4.551754000     -2.494812000     -0.492388000
C       -0.123871000      2.687728000     -0.621151000
C        0.391500000      3.879822000     -1.144595000
C       -0.928497000      2.743414000      0.521931000
H        1.004963000      3.849793000     -2.040605000
H       -1.336284000      1.824840000      0.935390000
C        0.123056000      5.100150000     -0.535337000
C       -1.204027000      3.958727000      1.137017000
H        0.526285000      6.021405000     -0.942302000
H       -1.831132000      3.998161000      2.021681000
C       -0.671527000      5.127602000      0.604627000
H        3.487648000     -1.897533000     -1.462449000
Cl      -1.009915000      6.663226000      1.382708000
Cl      -6.020643000     -3.118043000     -1.221762000

45
TableS6-A-8 Cp2Ti(SArF)2  G(1M) = -3415.1071 Eh Minimum Chrg 0 Mult 1
Ti       1.110594000     -0.561063000     -0.034776000
S        0.184439000      1.157392000     -1.476473000
S       -0.767728000     -0.866033000      1.470619000
C        1.705848000     -2.817226000     -0.480679000
C        2.413875000     -2.019945000     -1.418150000
C        1.471746000     -1.403371000     -2.264096000
C        0.176539000     -1.833685000     -1.864073000
C        0.327206000     -2.717409000     -0.776723000
H       -0.473488000     -3.210843000     -0.246543000
H       -0.760989000     -1.527460000     -2.305177000
H        1.691541000     -0.713529000     -3.066562000
H        2.137843000     -3.415028000      0.310079000
C        3.293396000      0.294744000      0.349616000
C        3.106493000     -0.765034000      1.275763000
C        2.081003000     -0.389797000      2.165058000
C        1.643001000      0.913995000      1.803157000
C        2.404323000      1.337837000      0.695526000
H        2.306692000      2.284275000      0.185289000
H        0.855239000      1.477357000      2.282034000
H        1.685604000     -0.991089000      2.971429000
H        3.645505000     -1.701710000      1.287007000
H        4.002664000      0.317190000     -0.466310000
C       -2.214699000     -1.513411000      0.655232000
C       -2.846643000     -2.645124000      1.186096000
C       -2.780281000     -0.877232000     -0.455655000
H       -2.420845000     -3.134835000      2.057203000
H       -2.295947000      0.001959000     -0.872069000
C       -4.013927000     -3.141918000      0.615831000
C       -3.947583000     -1.364228000     -1.033103000
H       -4.512988000     -4.018119000      1.016758000
H       -4.398285000     -0.877977000     -1.892481000
C       -4.541344000     -2.490707000     -0.486941000
C       -0.123140000      2.689786000     -0.619031000
C        0.398479000      3.880015000     -1.141668000
C       -0.932908000      2.745216000      0.521052000
H        1.015549000      3.845440000     -2.034973000
H       -1.341881000      1.825786000      0.931306000
C        0.129681000      5.102188000     -0.534498000
C       -1.209324000      3.961403000      1.135598000
H        0.528526000      6.031327000     -0.928410000
H       -1.838253000      4.018317000      2.018380000
C       -0.669276000      5.118048000      0.596766000
H        3.486443000     -1.895863000     -1.465125000
F       -0.932046000      6.302616000      1.193927000
F       -5.674771000     -2.969882000     -1.047829000

45
TableS6-A-9 Cp2Ti(SPh)2  G(1M) = -2694.4159 Eh Minimum Chrg 0 Mult 1
Ti       1.101321000     -0.556448000     -0.034751000
S        0.181590000      1.163834000     -1.476766000
S       -0.774717000     -0.867182000      1.470567000
C        1.696427000     -2.812608000     -0.482875000
C        2.405243000     -2.014449000     -1.419166000
C        1.463645000     -1.397420000     -2.265307000
C        0.168107000     -1.827831000     -1.866455000
C        0.318000000     -2.712927000     -0.780168000
H       -0.483593000     -3.206317000     -0.251185000
H       -0.769945000     -1.519511000     -2.305042000
H        1.683957000     -0.705584000     -3.065863000
H        2.127800000     -3.410466000      0.308200000
C        3.284031000      0.299818000      0.351990000
C        3.097410000     -0.761515000      1.276546000
C        2.071894000     -0.387712000      2.166379000
C        1.633417000      0.916461000      1.806388000
C        2.394995000      1.342385000      0.699837000
H        2.296520000      2.289781000      0.191416000
H        0.843624000      1.478743000      2.283260000
H        1.675613000     -0.991084000      2.970715000
H        3.635825000     -1.698578000      1.285794000
H        3.992753000      0.323484000     -0.464400000
C       -2.219427000     -1.523565000      0.656859000
C       -2.837292000     -2.664100000      1.185085000
C       -2.791025000     -0.888045000     -0.450680000
H       -2.402771000     -3.150584000      2.054112000
H       -2.315369000     -0.001287000     -0.861064000
C       -3.999354000     -3.163894000      0.606382000
C       -3.954203000     -1.393367000     -1.021631000
H       -4.467606000     -4.050512000      1.025062000
H       -4.390039000     -0.887992000     -1.879365000
C       -4.561446000     -2.533437000     -0.500452000
H       -5.468514000     -2.925259000     -0.951178000
C       -0.117177000      2.699724000     -0.621006000
C        0.419728000      3.883896000     -1.141570000
C       -0.929840000      2.760194000      0.516137000
H        1.039223000      3.840534000     -2.033226000
H       -1.350005000      1.843287000      0.920759000
C        0.156774000      5.103300000     -0.525894000
C       -1.189200000      3.983873000      1.124103000
H        0.581437000      6.014256000     -0.938773000
H       -1.824611000      4.017302000      2.005118000
C       -0.645498000      5.158988000      0.610653000
H       -0.848885000      6.111788000      1.090506000
H        3.477802000     -1.889526000     -1.464560000

53
TableS6-A-10 Cp2Ti(SArOMe)2  G(1M) = -2495.9051 Eh Minimum Chrg 0 Mult 1
Ti       1.123767000     -0.567192000     -0.035902000
S        0.194144000      1.137088000     -1.490843000
S       -0.745222000     -0.862226000      1.481982000
C        1.719293000     -2.829112000     -0.462657000
C        2.421050000     -2.040839000     -1.412370000
C        1.473212000     -1.433494000     -2.258856000
C        0.180830000     -1.860388000     -1.846318000
C        0.338847000     -2.732743000     -0.750713000
H       -0.459688000     -3.216893000     -0.208724000
H       -0.760406000     -1.556873000     -2.281388000
H        1.687356000     -0.750293000     -3.068440000
H        2.156503000     -3.416558000      0.333025000
C        3.310068000      0.293440000      0.330450000
C        3.127044000     -0.755912000      1.269162000
C        2.104802000     -0.370827000      2.158201000
C        1.664816000      0.928488000      1.782963000
C        2.421639000      1.339822000      0.667424000
H        2.317185000      2.278964000      0.145076000
H        0.876120000      1.496274000      2.255089000
H        1.711398000     -0.963662000      2.971715000
H        3.665003000     -1.693127000      1.287669000
H        4.014566000      0.305779000     -0.489856000
C       -2.194508000     -1.518445000      0.679411000
C       -2.825017000     -2.644355000      1.212337000
C       -2.771471000     -0.893880000     -0.435559000
H       -2.397659000     -3.131013000      2.084910000
H       -2.293569000     -0.015430000     -0.861293000
C       -3.996740000     -3.150708000      0.652303000
C       -3.934646000     -1.387905000     -0.999312000
H       -4.456331000     -4.026443000      1.095960000
H       -4.386647000     -0.904269000     -1.860130000
C       -4.554887000     -2.521009000     -0.461433000
C       -0.109166000      2.676512000     -0.645943000
C        0.409145000      3.862518000     -1.169238000
C       -0.917154000      2.747131000      0.497814000
H        1.025169000      3.825576000     -2.063680000
H       -1.329361000      1.832879000      0.916726000
C        0.145201000      5.093661000     -0.571180000
C       -1.186036000      3.963974000      1.099357000
H        0.566074000      5.991874000     -1.008255000
H       -1.814212000      4.022758000      1.983185000
C       -0.654764000      5.145949000      0.571525000
H        3.493143000     -1.914903000     -1.465847000
O       -0.977005000      6.290074000      1.241931000
C       -0.462706000      7.516045000      0.735247000
H        0.635891000      7.523588000      0.742449000
H       -0.822752000      7.710881000     -0.284198000
H       -0.833380000      8.294733000      1.404036000
O       -5.694376000     -2.927024000     -1.093108000
C       -6.363631000     -4.069416000     -0.572268000
H       -5.725288000     -4.962550000     -0.615081000
H       -6.691798000     -3.904158000      0.463042000
H       -7.237558000     -4.219611000     -1.208449000

30
TableS6-A-11 Cp2TiS7Cl2  G(1M) = -4944.2310 Eh Minimum Chrg 0 Mult 1
Ti       2.235618000     -0.094671000      0.285819000
Cl       3.048927000     -1.283809000      2.122177000
S        0.060497000     -1.243539000      0.219102000
S       -0.795594000     -1.162199000      2.125483000
S       -4.027608000     -0.714426000      1.306915000
S       -4.333804000      0.270720000     -0.489534000
S       -3.000657000     -0.583819000     -1.898729000
S       -1.308895000      0.537935000     -1.834819000
C        2.023705000     -1.021975000     -1.935112000
C        2.696280000     -2.000298000     -1.150215000
C        3.936064000     -1.465416000     -0.758024000
C        4.027960000     -0.147018000     -1.264009000
C        2.849688000      0.116279000     -2.013966000
H        2.624933000      1.026296000     -2.551080000
H        4.868765000      0.520097000     -1.134600000
H        4.662350000     -1.950763000     -0.123573000
H        2.304617000     -2.967667000     -0.869097000
H        1.055159000     -1.133406000     -2.403727000
C        2.893008000      2.204878000      0.256163000
C        2.924883000      1.777158000      1.598483000
C        1.597820000      1.462398000      1.990142000
C        0.749048000      1.709215000      0.891769000
C        1.546526000      2.141869000     -0.192113000
H        1.181164000      2.411790000     -1.173686000
H       -0.322534000      1.576627000      0.863921000
H        1.299108000      1.058378000      2.946549000
H        3.807610000      1.660984000      2.211612000
H        3.743268000      2.519181000     -0.332381000
Cl      -1.639387000      2.148066000     -3.226746000
S       -2.347934000      0.209713000      2.203545000

38
TableS6-A-12 Cp2TiS4(CMe)2S2Cl2  G(1M) = -4663.8607 Eh Minimum Chrg 0 Mult 1
Ti       2.441094000      0.208741000      0.134937000
Cl       3.564909000      2.249565000     -0.228506000
S        0.415006000      0.855474000     -1.004511000
S       -0.470016000      2.490745000     -0.066962000
S       -2.610159000      0.936326000      1.062804000
S       -4.478871000      0.117520000      0.767319000
S       -4.181540000     -1.526026000     -0.599545000
S       -3.308683000     -3.028489000      0.400007000
C        0.942433000      0.151471000      2.003369000
C        1.819962000      1.241850000      2.194660000
C        3.127858000      0.724860000      2.376636000
C        3.061109000     -0.677551000      2.276577000
C        1.705810000     -1.034338000      2.033690000
H        1.310717000     -2.033313000      1.918347000
H        3.893798000     -1.362112000      2.361647000
H        4.025091000      1.312027000      2.508249000
H        1.550690000      2.287726000      2.170838000
H       -0.121140000      0.206963000      1.826844000
C        2.747924000     -0.512264000     -2.171518000
C        2.040952000     -1.541535000     -1.484026000
C        2.892902000     -2.057508000     -0.487902000
C        4.115639000     -1.335625000     -0.537808000
C        4.026944000     -0.402347000     -1.595852000
H        4.784114000      0.315684000     -1.871161000
H        4.976617000     -1.489074000      0.098287000
H        2.658321000     -2.862618000      0.192422000
H        1.034046000     -1.875481000     -1.695199000
H        2.364343000      0.095176000     -2.978539000
Cl      -1.200160000     -2.728511000      0.246048000
H       -2.664130000      3.897094000      1.029389000
C       -2.977647000      3.516138000      0.053144000
H       -4.061564000      3.359257000      0.077513000
H       -2.749470000      4.264599000     -0.713545000
C       -2.293859000      2.195270000     -0.284847000
C       -2.670395000      1.689049000     -1.661782000
H       -3.756830000      1.560108000     -1.717687000
H       -2.190357000      0.735315000     -1.889433000
H       -2.367593000      2.426942000     -2.412528000

34
TableS6-A-13 Cp2Ti(SArCl)Cl  G(1M) = -2786.0091 Eh Minimum Chrg 0 Mult 1
Ti       1.109438000     -0.545816000     -0.014983000
S        0.141168000      1.126224000     -1.451383000
C        1.617370000     -2.828511000     -0.428829000
C        2.401221000     -2.064276000     -1.334614000
C        1.526937000     -1.414445000     -2.226850000
C        0.197540000     -1.800670000     -1.893886000
C        0.261483000     -2.684538000     -0.801723000
H       -0.583371000     -3.121169000     -0.291903000
H       -0.705077000     -1.456207000     -2.377524000
H        1.811139000     -0.735797000     -3.018776000
H        1.988141000     -3.433263000      0.387806000
C        3.324856000      0.280394000      0.277428000
C        3.131342000     -0.725352000      1.264365000
C        2.133133000     -0.278199000      2.148291000
C        1.712116000      1.008226000      1.722568000
C        2.465665000      1.359061000      0.584039000
H        2.380876000      2.279662000      0.026434000
H        0.927538000      1.599335000      2.171962000
H        1.716853000     -0.836115000      2.974524000
H        3.645308000     -1.675279000      1.314406000
H        4.019581000      0.245129000     -0.550054000
C       -0.154235000      2.654196000     -0.587902000
C        0.391761000      3.844807000     -1.082223000
C       -0.988659000      2.704027000      0.534278000
H        1.024579000      3.818923000     -1.964920000
H       -1.426875000      1.786623000      0.915921000
C        0.127566000      5.059994000     -0.461179000
C       -1.259315000      3.914629000      1.160730000
H        0.553535000      5.981092000     -0.844574000
H       -1.908499000      3.951654000      2.029307000
C       -0.694222000      5.082179000      0.659655000
H        3.478704000     -1.988696000     -1.333197000
Cl      -0.769507000     -0.897377000      1.381995000
Cl      -1.028952000      6.611359000      1.451101000

34
TableS6-A-14 Cp2Ti(SArF)Cl  G(1M) = -2425.6636 Eh Minimum Chrg 0 Mult 1
Ti       1.110227000     -0.545542000     -0.015642000
S        0.140506000      1.125211000     -1.448472000
C        1.617905000     -2.829103000     -0.429726000
C        2.400657000     -2.064593000     -1.336095000
C        1.525310000     -1.414779000     -2.227558000
C        0.196483000     -1.801293000     -1.893252000
C        0.261636000     -2.685128000     -0.801035000
H       -0.582656000     -3.121473000     -0.290059000
H       -0.706709000     -1.456416000     -2.375492000
H        1.808480000     -0.736001000     -3.019718000
H        1.989619000     -3.433542000      0.386708000
C        3.327616000      0.277820000      0.275987000
C        3.132534000     -0.725755000      1.264799000
C        2.134342000     -0.275839000      2.147258000
C        1.714522000      1.010003000      1.718497000
C        2.468858000      1.357629000      0.579377000
H        2.384013000      2.276692000      0.019282000
H        0.929688000      1.602429000      2.165696000
H        1.717055000     -0.831654000      2.974375000
H        3.645115000     -1.676349000      1.316625000
H        4.022517000      0.239976000     -0.551220000
C       -0.153953000      2.654634000     -0.584454000
C        0.397025000      3.843849000     -1.077907000
C       -0.993410000      2.703220000      0.534718000
H        1.032920000      3.814174000     -1.958206000
H       -1.432278000      1.784589000      0.912444000
C        0.131755000      5.060364000     -0.458429000
C       -1.265999000      3.914250000      1.160758000
H        0.552156000      5.989751000     -0.828529000
H       -1.917094000      3.968281000      2.027386000
C       -0.694294000      5.070150000      0.653601000
H        3.478132000     -1.988976000     -1.335768000
F       -0.954872000      6.249117000      1.261429000
Cl      -0.768049000     -0.898645000      1.384863000

34
TableS6-A-15 Cp2Ti(SPh)Cl  G(1M) = -2326.4085 Eh Minimum Chrg 0 Mult 1
Ti       1.106611000     -0.548386000     -0.014904000
S        0.128724000      1.118882000     -1.443818000
C        1.625243000     -2.829456000     -0.432401000
C        2.404194000     -2.059972000     -1.338005000
C        1.525628000     -1.413543000     -2.228570000
C        0.198665000     -1.806564000     -1.894369000
C        0.268357000     -2.691637000     -0.803464000
H       -0.573749000     -3.132301000     -0.292631000
H       -0.706202000     -1.464875000     -2.375709000
H        1.805264000     -0.731704000     -3.019298000
H        1.999891000     -3.432655000      0.383600000
C        3.319853000      0.286017000      0.277298000
C        3.130550000     -0.720429000      1.264417000
C        2.130626000     -0.277061000      2.148306000
C        1.703936000      1.007356000      1.722076000
C        2.456153000      1.361188000      0.583472000
H        2.365852000      2.281236000      0.025738000
H        0.914863000      1.594996000      2.168217000
H        1.716175000     -0.837015000      2.974046000
H        3.647690000     -1.668691000      1.313999000
H        4.014234000      0.253110000     -0.550590000
C       -0.159677000      2.652924000     -0.583484000
C        0.398548000      3.836686000     -1.081225000
C       -0.996396000      2.705969000      0.536706000
H        1.032357000      3.798483000     -1.963116000
H       -1.439395000      1.789082000      0.914195000
C        0.135933000      5.051024000     -0.455715000
C       -1.254687000      3.925178000      1.154138000
H        0.576060000      5.962972000     -0.849578000
H       -1.907994000      3.955489000      2.021900000
C       -0.687762000      5.099994000      0.665811000
H        3.481261000     -1.978660000     -1.337402000
Cl      -0.766709000     -0.916806000      1.387966000
H       -0.891947000      6.049183000      1.152426000

38
TableS6-A-16 Cp2Ti(SArOMe)Cl  G(1M) = -2440.8941 Eh Minimum Chrg 0 Mult 1
Ti       1.240518000     -0.320157000     -0.794780000
S       -0.371021000     -1.337537000      0.668034000
C        2.104281000     -2.205218000     -1.972362000
C        2.521669000     -1.050743000     -2.690684000
C        1.372904000     -0.417970000     -3.198170000
C        0.241393000     -1.179727000     -2.807105000
C        0.698055000     -2.292928000     -2.071850000
H        0.076656000     -3.059925000     -1.634491000
H       -0.791037000     -0.930671000     -3.004876000
H        1.346897000      0.515916000     -3.740694000
H        2.743204000     -2.907399000     -1.455329000
C        3.426798000     -0.560899000      0.145187000
C        2.520200000     -0.758522000      1.204631000
C        1.841419000      0.471999000      1.432391000
C        2.332750000      1.417065000      0.513955000
C        3.290648000      0.779204000     -0.306646000
H        3.835192000      1.240514000     -1.119516000
H        1.985849000      2.433152000      0.406589000
H        1.064394000      0.643780000      2.163047000
H        2.359329000     -1.681234000      1.744099000
H        4.101233000     -1.300876000     -0.260037000
C       -1.809906000     -1.904963000     -0.212387000
C       -2.211815000     -3.237451000     -0.102435000
C       -2.604855000     -1.022148000     -0.958164000
H       -1.615839000     -3.927978000      0.488345000
H       -2.309951000      0.019915000     -1.040295000
C       -3.368660000     -3.696492000     -0.728884000
C       -3.755910000     -1.467764000     -1.583060000
H       -3.648759000     -4.737931000     -0.620398000
H       -4.377671000     -0.788165000     -2.157938000
C       -4.144599000     -2.808133000     -1.476368000
H        3.540207000     -0.706912000     -2.807029000
O       -5.292057000     -3.143600000     -2.131375000
C       -5.731414000     -4.494622000     -2.042484000
H       -4.991079000     -5.185387000     -2.468428000
H       -5.942379000     -4.779250000     -1.002768000
H       -6.652312000     -4.547778000     -2.625500000
Cl      -0.007673000      1.613891000     -1.364867000

42
TableS6-A-17 Cp2TiClTableS6NMorph  G(1M) = -4372.8952 Eh Minimum Chrg 0 Mult 1
Ti       2.459958000      0.126987000     -0.016461000
Cl       1.268766000     -0.510669000      1.905655000
S        0.640875000     -0.230846000     -1.591750000
S        0.089799000     -2.251407000     -1.586195000
S       -3.193244000     -2.399198000     -0.926533000
S       -3.727154000     -0.422261000     -1.380734000
S       -4.603061000      0.482652000      0.321366000
C        4.756259000     -0.552400000      0.119434000
C        4.339390000     -0.701228000     -1.231855000
C        3.367257000     -1.725339000     -1.274677000
C        3.148671000     -2.178329000      0.041813000
C        4.016713000     -1.458046000      0.902481000
H        4.058643000     -1.552732000      1.978114000
H        2.415649000     -2.910783000      0.346791000
H        2.863771000     -2.076692000     -2.162370000
H        4.712352000     -0.152010000     -2.084922000
H        5.495438000      0.147314000      0.484222000
C        1.356197000      2.289235000     -0.238761000
C        2.339836000      2.185014000     -1.264549000
C        3.603485000      2.126953000     -0.645012000
C        3.404515000      2.153510000      0.761475000
C        2.015960000      2.286101000      1.001343000
H        1.529829000      2.326082000      1.963359000
H        4.177413000      2.113528000      1.517395000
H        4.556252000      2.062148000     -1.149603000
H        2.149892000      2.159929000     -2.329202000
H        0.285548000      2.339111000     -0.369904000
S       -1.302013000     -2.450928000     -0.044259000
C       -2.151585000      3.499043000      1.274980000
C       -2.924032000      2.584596000      0.331556000
N       -3.431987000      1.434420000      1.092990000
C       -2.330194000      0.722382000      1.760877000
C       -1.591345000      1.698785000      2.662900000
H       -2.838247000      3.915740000      2.031666000
H       -2.263466000      2.063997000      3.457843000
O       -1.084854000      2.806821000      1.915169000
H       -1.700340000      4.324927000      0.714238000
H       -0.727039000      1.202907000      3.113213000
H       -1.627807000      0.302185000      1.019084000
H       -2.742393000     -0.104363000      2.350214000
H       -3.770411000      3.124286000     -0.107686000
H       -2.262130000      2.243781000     -0.485130000

43
TableS6-A-18 Cp2TiClTableS6NPhth  G(1M) = -4598.1923 Eh Minimum Chrg 0 Mult 1
Ti      -2.718022000      0.497851000     -0.221619000
Cl      -3.650841000      2.337285000      0.912615000
S       -0.429338000      0.937121000      0.397112000
S       -0.208689000      0.755794000      2.476080000
S        1.402800000     -2.244999000      2.796640000
S        1.177231000     -2.904545000      0.809737000
S        3.006617000     -2.804992000     -0.153214000
C       -1.739095000      1.793571000     -2.042114000
C       -3.122242000      2.050905000     -2.043682000
C       -3.795277000      0.835319000     -2.307353000
C       -2.812660000     -0.169556000     -2.516825000
C       -1.543298000      0.409419000     -2.330941000
H       -0.596354000     -0.110910000     -2.403169000
H       -3.003162000     -1.203289000     -2.764864000
H       -4.868000000      0.705012000     -2.361650000
H       -3.590120000      2.996239000     -1.815754000
H       -0.963365000      2.519082000     -1.840577000
C       -3.307583000     -0.643502000      1.804978000
C       -2.332336000     -1.433075000      1.160178000
C       -2.864649000     -1.873674000     -0.070790000
C       -4.196971000     -1.384416000     -0.167482000
C       -4.464953000     -0.622261000      0.985527000
H       -5.371639000     -0.070701000      1.188649000
H       -4.879473000     -1.551381000     -0.989480000
H       -2.343746000     -2.482488000     -0.796870000
H       -1.339651000     -1.637942000      1.530534000
H       -3.183897000     -0.116533000      2.739992000
S        1.636385000     -0.158071000      2.720804000
N        3.042707000     -1.193069000     -0.741984000
C        2.207560000     -0.710583000     -1.783893000
C        3.753411000     -0.132875000     -0.097232000
C        2.465861000      0.747458000     -1.844857000
C        3.361957000      1.091041000     -0.835995000
O        1.443139000     -1.376928000     -2.441765000
O        4.506585000     -0.257098000      0.833414000
C        1.934364000      1.700226000     -2.696583000
H        1.244261000      1.422527000     -3.487727000
C        2.318699000      3.026111000     -2.492366000
C        3.749296000      2.402749000     -0.626027000
H        4.441405000      2.658269000      0.170213000
C        3.206761000      3.372482000     -1.470253000
H        1.920439000      3.804698000     -3.136390000
H        3.478266000      4.414840000     -1.333287000

35
TableS6-A-19 Cp2TiClS7Ac  G(1M) = -4637.2390 Eh Minimum Chrg 0 Mult 1
Ti      -2.114018000     -0.104392000     -0.123772000
Cl      -0.420485000     -0.949912000      1.252963000
S       -0.873043000      1.781905000     -1.031531000
S       -0.240794000      3.097692000      0.457812000
S        2.932111000      2.283142000     -0.029076000
S        2.758861000      0.518754000     -1.145689000
S        4.177414000     -0.825989000     -0.429994000
S        3.329417000     -1.779958000      1.205927000
C       -4.268371000      0.873475000      0.191735000
C       -3.352026000      1.740491000      0.826473000
C       -2.751361000      1.040057000      1.892394000
C       -3.326112000     -0.256061000      1.943898000
C       -4.263915000     -0.360117000      0.899704000
H       -4.861840000     -1.230292000      0.666333000
H       -3.048965000     -1.041719000      2.631845000
H       -1.960761000      1.410130000      2.529082000
H       -3.131099000      2.753132000      0.525655000
H       -4.877074000      1.120556000     -0.666721000
C       -2.762496000     -2.119121000     -1.183494000
C       -1.365723000     -2.035623000     -1.400035000
C       -1.113537000     -0.910027000     -2.201099000
C       -2.363078000     -0.298552000     -2.512354000
C       -3.379193000     -1.061459000     -1.903830000
H       -4.440505000     -0.871015000     -1.966247000
H       -2.505782000      0.587180000     -3.116791000
H       -0.135598000     -0.562376000     -2.502509000
H       -0.607437000     -2.683248000     -0.986183000
H       -3.270139000     -2.875639000     -0.599974000
S        1.394606000      2.183524000      1.380131000
C        2.131988000     -2.934285000      0.418579000
O        1.898984000     -2.946907000     -0.759066000
C        1.517430000     -3.856463000      1.437112000
H        2.131806000     -4.763176000      1.486801000
H        1.481405000     -3.403183000      2.431011000
H        0.509575000     -4.125999000      1.114353000

41
TableS6-A-20 Cp2TiClTableS6ArNO2  G(1M) = -4521.8909 Eh Minimum Chrg 0 Mult 1
Ti      -2.465666000      0.518899000      0.061846000
Cl      -3.319539000      2.669033000     -0.310775000
S       -0.201678000      1.002525000     -0.744870000
S        0.385874000      2.730323000      0.253014000
S        3.753872000      2.624628000      0.573260000
S        4.726110000      0.787414000      0.435163000
S        4.123740000     -0.159327000     -1.316169000
C       -2.974183000     -1.664824000     -0.775722000
C       -2.019552000     -1.114193000     -1.653514000
C       -2.612144000      0.004591000     -2.305864000
C       -3.928470000      0.136102000     -1.830755000
C       -4.150681000     -0.872944000     -0.863603000
H       -5.071573000     -1.033432000     -0.320219000
H       -4.625500000      0.913463000     -2.104764000
H       -2.122931000      0.661283000     -3.011008000
H       -1.016145000     -1.483027000     -1.816318000
H       -2.839043000     -2.534478000     -0.148266000
C       -3.359669000     -0.494611000      2.041710000
C       -3.420275000      0.899963000      2.227089000
C       -2.091601000      1.396596000      2.260861000
C       -1.214483000      0.302615000      2.105977000
C       -1.991847000     -0.867390000      1.945157000
H       -1.612642000     -1.870154000      1.801616000
H       -0.135376000      0.348232000      2.081133000
H       -1.807001000      2.435433000      2.340365000
H       -4.317796000      1.499571000      2.283075000
H       -4.203447000     -1.166537000      1.971772000
S        1.927360000      2.362925000      1.603560000
C        2.824418000     -1.280538000     -0.840471000
C        2.325000000     -1.414994000      0.455915000
C        2.300173000     -2.059049000     -1.882978000
C        1.296095000     -2.305497000      0.709414000
C        1.271756000     -2.948529000     -1.634015000
C        0.770275000     -3.053864000     -0.338558000
H        2.727472000     -0.810285000      1.261178000
H        2.692783000     -1.959858000     -2.891151000
H        0.892845000     -2.418728000      1.708968000
H        0.846177000     -3.551321000     -2.427894000
N       -0.363874000     -3.940295000     -0.089277000
O       -0.818135000     -4.574343000     -1.035682000
O       -0.820566000     -3.981901000      1.054627000

39
TableS6-A-21 Cp2TiClTableS6ArCl  G(1M) = -4776.9753 Eh Minimum Chrg 0 Mult 1
Ti       2.231728000     -0.751966000      0.185002000
Cl       3.218998000     -2.881190000      0.146752000
S        0.191627000     -1.442699000      1.308472000
S       -0.637463000     -2.984446000      0.172188000
S       -3.108674000     -1.991040000     -2.010417000
S       -3.975315000     -0.084615000     -1.934680000
S       -2.594223000      1.354463000     -2.504820000
C        0.643597000     -0.424197000     -1.596002000
C        1.555484000     -1.409865000     -2.022440000
C        2.835367000     -0.805785000     -2.131758000
C        2.709010000      0.548999000     -1.767110000
C        1.354451000      0.783426000     -1.408629000
H        0.928207000      1.717254000     -1.069444000
H        3.505937000      1.278891000     -1.745210000
H        3.750800000     -1.312798000     -2.402592000
H        1.329880000     -2.451948000     -2.194743000
H       -0.411631000     -0.568834000     -1.422505000
C        3.994959000     -0.487422000      1.822847000
C        2.783943000     -0.497930000      2.538349000
C        2.032356000      0.646137000      2.145734000
C        2.781195000      1.351393000      1.184762000
C        3.990656000      0.637667000      0.965252000
H        4.787878000      0.917636000      0.290706000
H        2.482306000      2.271129000      0.702864000
H        1.065877000      0.939366000      2.530310000
H        2.465568000     -1.260143000      3.235171000
H        4.764132000     -1.243336000      1.870142000
S       -2.679544000     -2.675566000     -0.048796000
C       -1.938207000      2.031268000     -0.982279000
C       -1.945614000      1.355289000      0.234606000
C       -1.339957000      3.292022000     -1.077897000
C       -1.363123000      1.935634000      1.354869000
C       -0.735834000      3.865176000      0.034225000
C       -0.752667000      3.178602000      1.244286000
H       -2.399249000      0.372456000      0.321904000
H       -1.343428000      3.831757000     -2.021141000
H       -1.378587000      1.409399000      2.303325000
H       -0.271640000      4.843254000     -0.034883000
Cl       0.010629000      3.895044000      2.651268000

39
TableS6-A-22 Cp2TiClTableS6ArBr G(1M) = -6890.9335 Eh Minimum Chrg 0 Mult 1
Ti      -2.041470000      1.444634000     -0.046773000
Cl      -2.522341000      3.682926000     -0.559647000
S        0.266414000      1.495000000     -0.812207000
S        1.294457000      2.977083000      0.222177000
S        4.394830000      1.743034000     -0.063588000
S        4.620390000     -0.315618000     -0.310070000
S        3.303529000     -0.995968000     -1.766626000
C       -3.905302000      0.308917000     -0.979941000
C       -2.892490000     -0.668159000     -0.780789000
C       -1.816621000     -0.357064000     -1.635137000
C       -2.172626000      0.800966000     -2.385556000
C       -3.463999000      1.194596000     -1.991075000
H       -3.997470000      2.062082000     -2.348892000
H       -1.547860000      1.309483000     -3.106027000
H       -0.889348000     -0.909225000     -1.710463000
H       -2.936256000     -1.504000000     -0.097351000
H       -4.862205000      0.351091000     -0.478121000
C       -1.521506000      2.345884000      2.110588000
C       -0.906784000      1.076178000      2.037957000
C       -1.924111000      0.103184000      1.921650000
C       -3.176541000      0.775090000      1.955531000
C       -2.925699000      2.155558000      2.071203000
H       -3.667472000      2.941252000      2.070846000
H       -4.148467000      0.305670000      1.895225000
H       -1.776643000     -0.964015000      1.839068000
H        0.156039000      0.881867000      2.037872000
H       -1.012435000      3.297902000      2.144332000
S        2.836618000      2.105282000      1.317596000
C        1.997234000     -1.810913000     -0.849574000
C        1.703427000     -1.556035000      0.487893000
C        1.233753000     -2.738785000     -1.563620000
C        0.660081000     -2.227297000      1.112597000
C        0.170272000     -3.394005000     -0.950719000
C       -0.106885000     -3.127730000      0.383640000
H        2.287798000     -0.833962000      1.048668000
H        1.466433000     -2.959524000     -2.602072000
H        0.446434000     -2.040819000      2.160024000
H       -0.425117000     -4.109366000     -1.507736000
Br      -1.569830000     -4.019048000      1.239155000

39
TableS6-A-23 Cp2TiClTableS6ArF  G(1M) = -4416.6298 Eh Minimum Chrg 0 Mult 1
Ti       2.413347000      0.554454000      0.010738000
Cl       3.343783000      2.535483000      0.856434000
S        0.183515000      0.914474000      0.910561000
S       -0.563338000      2.718266000      0.193819000
S       -3.840859000      2.066775000      0.453785000
S       -4.470877000      0.078193000      0.364409000
S       -3.276756000     -1.089025000      1.596782000
C        4.026797000     -1.083944000      0.613859000
C        2.816924000     -1.781745000      0.349882000
C        1.873988000     -1.397840000      1.323638000
C        2.505410000     -0.475505000      2.206453000
C        3.833493000     -0.301163000      1.775939000
H        4.558386000      0.366618000      2.216237000
H        2.037233000      0.030493000      3.038808000
H        0.853757000     -1.751663000      1.388727000
H        2.647668000     -2.486246000     -0.451567000
H        4.947674000     -1.163010000      0.052890000
C        3.347114000      0.048374000     -2.139662000
C        3.360476000      1.450099000     -2.009441000
C        2.017990000      1.897840000     -1.931974000
C        1.174432000      0.769216000     -2.034607000
C        1.990979000     -0.378239000     -2.143639000
H        1.643490000     -1.397043000     -2.232089000
H        0.094501000      0.775423000     -2.002065000
H        1.698836000      2.917863000     -1.776110000
H        4.238137000      2.074399000     -1.923264000
H        4.213384000     -0.593313000     -2.218791000
S       -2.276307000      2.359089000     -0.936362000
C       -2.168402000     -1.947449000      0.475661000
C       -1.564401000     -3.103448000      0.978288000
C       -1.872792000     -1.512790000     -0.814434000
C       -0.645577000     -3.807858000      0.205618000
C       -0.978916000     -2.227103000     -1.601907000
C       -0.366762000     -3.349445000     -1.070074000
H       -1.807517000     -3.460127000      1.975671000
H       -2.337755000     -0.615253000     -1.208241000
H       -0.159741000     -4.701917000      0.582394000
H       -0.752070000     -1.911660000     -2.615425000
F        0.540859000     -4.016852000     -1.825041000

39
TableS6-A-24 Cp2TiClTableS6Ph  G(1M) = -4317.3762 Eh Minimum Chrg 0 Mult 1
Ti      -2.071715000      0.171126000     -0.338690000
Cl      -3.502804000      1.583123000     -1.564426000
S       -0.480183000      1.887179000      0.269400000
S        0.545392000      2.544552000     -1.423926000
S        3.466336000      0.936081000     -0.973801000
S        3.935578000      0.376243000      1.000240000
S        2.230336000     -0.243261000      1.980585000
C       -0.154867000     -0.711116000     -1.480564000
C       -1.054560000     -0.235391000     -2.463805000
C       -2.222752000     -1.035105000     -2.411776000
C       -2.056916000     -1.983965000     -1.384756000
C       -0.774917000     -1.780801000     -0.802718000
H       -0.334318000     -2.353107000      0.000242000
H       -2.777112000     -2.734437000     -1.088825000
H       -3.108280000     -0.896989000     -3.014696000
H       -0.894836000      0.606125000     -3.122182000
H        0.825510000     -0.311217000     -1.263990000
C       -3.674343000     -0.934547000      1.023550000
C       -3.937727000      0.443844000      1.191481000
C       -2.821157000      1.031627000      1.814198000
C       -1.864384000      0.004202000      2.063878000
C       -2.399368000     -1.208914000      1.590144000
H       -1.919360000     -2.175173000      1.642245000
H       -0.898108000      0.136630000      2.531283000
H       -2.706550000      2.080684000      2.047383000
H       -4.814052000      0.967650000      0.841735000
H       -4.341934000     -1.654654000      0.570507000
S        2.522673000      2.821139000     -0.869302000
C        1.951398000     -1.956413000      1.537342000
C        1.058004000     -2.652926000      2.358756000
C        2.511640000     -2.580384000      0.425006000
C        0.723924000     -3.968340000      2.054889000
C        2.174087000     -3.899055000      0.136611000
C        1.277875000     -4.596357000      0.941690000
H        0.635321000     -2.173201000      3.238548000
H        3.206848000     -2.042609000     -0.211450000
H        0.037220000     -4.506982000      2.702011000
H        2.612574000     -4.380026000     -0.732782000
H        1.018414000     -5.624229000      0.708172000

43
TableS6-A-25 Cp2TiClTableS6ArOMe  G(1M) = -4431.8629 Eh Minimum Chrg 0 Mult 1
Ti      -2.365643000     -0.213308000      0.368160000
Cl      -1.164365000      0.730231000     -1.413412000
S       -0.622299000     -1.729047000      1.113569000
S       -0.068682000     -2.949207000     -0.497154000
S        3.241714000     -2.503004000     -0.660634000
S        3.608635000     -1.384470000      1.062303000
S        4.638925000      0.360522000      0.517180000
C       -4.015086000     -0.480191000     -1.358749000
C       -4.700598000     -0.470264000     -0.129951000
C       -4.286723000     -1.610587000      0.611134000
C       -3.378098000     -2.340619000     -0.189457000
C       -3.190469000     -1.635858000     -1.393815000
H       -2.501965000     -1.900877000     -2.182727000
H       -2.893070000     -3.262354000      0.093758000
H       -4.622197000     -1.892166000      1.599566000
H       -5.399298000      0.284684000      0.202818000
H       -4.065366000      0.281387000     -2.123834000
C       -1.135957000      1.043481000      2.054110000
C       -2.099879000      0.234232000      2.722765000
C       -3.380094000      0.678718000      2.337890000
C       -3.213954000      1.738342000      1.406602000
C       -1.825703000      1.977006000      1.260788000
H       -1.371604000      2.706869000      0.606114000
H       -4.005184000      2.291088000      0.918251000
H       -4.321957000      0.277325000      2.682405000
H       -1.885994000     -0.574485000      3.408819000
H       -0.061573000      0.937349000      2.109802000
S        1.413195000     -1.880250000     -1.488216000
C        3.321743000      1.501145000      0.135838000
C        2.926849000      1.683765000     -1.188157000
C        2.685874000      2.224313000      1.151224000
C        1.900413000      2.564179000     -1.507652000
C        1.662486000      3.102102000      0.843531000
C        1.258517000      3.268319000     -0.486912000
H        3.417636000      1.120455000     -1.976088000
H        2.999530000      2.091638000      2.182475000
H        1.595338000      2.668366000     -2.541703000
H        1.158678000      3.672291000      1.618488000
O        0.227984000      4.135293000     -0.679511000
C       -0.219314000      4.348315000     -2.020309000
H       -0.588847000      3.415938000     -2.463606000
H       -1.035721000      5.068665000     -1.946710000
H        0.582876000      4.770173000     -2.639606000

23
TableS6-A-26 Cp2TiCl2 G(1M) = -2156.9102 Eh Minimum Chrg 0 Mult 1
Ti       1.012524000     -0.064587000      0.012857000
Cl      -0.533924000     -0.452625000     -1.701818000
Cl      -0.442993000     -0.509460000      1.791831000
C        1.260716000      2.002157000     -1.196388000
C        2.437218000      1.805987000     -0.450267000
C        2.094404000      1.852558000      0.929321000
C        0.711541000      2.133872000      1.019660000
C        0.189887000      2.199471000     -0.283626000
H       -0.851158000      2.317679000     -0.546975000
H        0.142346000      2.208310000      1.933481000
H        2.769810000      1.724899000      1.764172000
H        3.424229000      1.633152000     -0.854617000
H        1.173455000      1.965014000     -2.273003000
C        2.313880000     -1.717909000      1.184974000
C        3.204185000     -0.937568000      0.425067000
C        2.906081000     -1.147008000     -0.950328000
C        1.863287000     -2.098129000     -1.024619000
C        1.476681000     -2.430622000      0.285876000
H        0.649631000     -3.068194000      0.562901000
H        1.394338000     -2.449103000     -1.931000000
H        3.402798000     -0.686318000     -1.793158000
H        3.969286000     -0.283319000      0.817831000
H        2.243546000     -1.737978000      2.263172000

38
TableS6-A-27 Cp2TiS4(CMe)2_Adduct1 G(1M) = -4663.8284 Eh Minimum Chrg 0 Mult 1
Ti       0.494453000      0.096515000     -0.097148000
Cl       0.871167000      1.404350000      2.022505000
S       -1.677730000     -0.884124000     -1.522784000
S       -2.648232000     -2.529180000     -0.757256000
C       -3.812060000     -1.758320000      0.492568000
S       -2.790416000     -0.908225000      1.784456000
S       -1.973714000      0.695869000      0.715582000
S       -2.079494000      2.224546000      2.423880000
S       -4.042941000      2.356177000      2.729192000
C        2.411080000     -1.053682000      0.671490000
C        2.122928000     -1.606564000     -0.605565000
C        0.880175000     -2.256626000     -0.532235000
C        0.404129000     -2.140334000      0.804328000
C        1.364489000     -1.437341000      1.548054000
H        1.283671000     -1.167747000      2.589064000
H       -0.540319000     -2.516225000      1.170466000
H        0.377432000     -2.760856000     -1.342879000
H        2.740437000     -1.538174000     -1.489132000
H        3.276706000     -0.463417000      0.939490000
C        1.696705000      2.101352000     -0.746342000
C        0.315205000      2.388700000     -0.885093000
C       -0.199760000      1.563971000     -1.905875000
C        0.848049000      0.730895000     -2.373501000
C        2.025992000      1.094287000     -1.671350000
H        3.011901000      0.677670000     -1.815276000
H        0.761536000     -0.029327000     -3.137484000
H       -1.223641000      1.560377000     -2.255608000
H       -0.242788000      3.102297000     -0.294343000
H        2.366482000      2.553881000     -0.031214000
Cl      -4.882490000      3.627167000      1.232057000
C       -4.822889000     -0.833950000     -0.159390000
H       -4.332695000     -0.037272000     -0.723238000
H       -5.447618000     -1.411683000     -0.848664000
H       -5.455192000     -0.375942000      0.609068000
C       -4.477781000     -2.924556000      1.224836000
H       -5.029845000     -3.534043000      0.501106000
H       -3.746342000     -3.563714000      1.729374000
H       -5.190408000     -2.543899000      1.963828000

30
TableS6-A-28 Cp2TiS5_Adduct1 G(1M) = -4944.1895 Eh Minimum Chrg 0 Mult 1
Ti       0.487493000      0.089963000     -0.096914000
Cl       0.885296000      1.389072000      2.018326000
S       -1.661838000     -0.935379000     -1.582975000
S       -2.571607000     -2.635389000     -0.884623000
S       -4.024769000     -1.819186000      0.458674000
S       -2.793137000     -0.951869000      1.839628000
S       -1.994481000      0.709929000      0.740147000
S       -2.030800000      2.196801000      2.411187000
S       -3.990127000      2.439380000      2.742446000
C        2.394046000     -1.048386000      0.715735000
C        2.159834000     -1.586514000     -0.576738000
C        0.923529000     -2.252251000     -0.558147000
C        0.401190000     -2.167737000      0.763971000
C        1.322581000     -1.460478000      1.550425000
H        1.203366000     -1.209559000      2.592606000
H       -0.543117000     -2.575016000      1.094630000
H        0.459094000     -2.750503000     -1.394737000
H        2.808357000     -1.499708000     -1.435867000
H        3.240710000     -0.449973000      1.022760000
C        1.678292000      2.104020000     -0.746873000
C        0.294156000      2.379324000     -0.887059000
C       -0.213040000      1.548907000     -1.907019000
C        0.841253000      0.722277000     -2.370483000
C        2.016411000      1.097001000     -1.667684000
H        3.006800000      0.692345000     -1.813450000
H        0.763231000     -0.038230000     -3.135094000
H       -1.236884000      1.536415000     -2.256743000
H       -0.269116000      3.092379000     -0.300631000
H        2.344778000      2.566381000     -0.035024000
Cl      -4.737791000      3.802173000      1.300130000

28
TableS6-A-29 Cp2TiS4CF2 G(1M) = -3067.0176 Eh Minimum Chrg 0 Mult 1
Ti       1.067421000     -0.039463000     -0.005126000
S       -0.440604000     -0.799919000     -1.761998000
S       -2.174273000      0.333787000     -1.671099000
C       -2.926856000     -0.181734000     -0.049523000
S       -2.205750000      0.490584000      1.529814000
S       -0.482416000     -0.635683000      1.773976000
C        0.984854000      2.013453000     -1.253779000
C        2.298340000      1.850618000     -0.766528000
C        2.250244000      1.917664000      0.655020000
C        0.907634000      2.124499000      1.034773000
C        0.125908000      2.177847000     -0.141742000
H       -0.942763000      2.312682000     -0.184192000
H        0.535596000      2.203301000      2.045954000
H        3.094590000      1.849150000      1.325693000
H        3.186745000      1.719451000     -1.367409000
H        0.680802000      1.992073000     -2.290358000
C        2.132603000     -1.798434000      1.251497000
C        3.146762000     -0.959800000      0.736503000
C        3.122204000     -1.059979000     -0.676737000
C        2.095120000     -1.963299000     -1.031780000
C        1.477738000     -2.417020000      0.158477000
H        0.625418000     -3.079058000      0.218872000
H        1.829472000     -2.259202000     -2.037888000
H        3.785841000     -0.557668000     -1.365310000
H        3.833582000     -0.366575000      1.321999000
H        1.897208000     -1.941669000      2.297739000
F       -4.188240000      0.344975000     -0.087093000
F       -3.025086000     -1.524505000      0.015922000

28
TableS6-A-30 Cp2TiS4CH2 G(1M) = -2868.5116 Eh Minimum Chrg 0 Mult 1
Ti       0.799547000     -0.005246000      0.156338000
S       -0.299426000      0.128982000     -2.001218000
S       -2.187086000      0.939411000     -1.685531000
C       -3.034032000     -0.379985000     -0.719179000
S       -2.714764000     -0.507870000      1.085175000
S       -0.873681000     -1.474507000      1.144700000
C        1.785711000      2.138935000      0.496066000
C        1.698021000      1.506218000      1.768470000
C        0.332720000      1.353047000      2.084611000
C       -0.423592000      1.893113000      1.015277000
C        0.473307000      2.383773000      0.041934000
H        0.199518000      2.837978000     -0.898906000
H       -1.499568000      1.910823000      0.948915000
H       -0.070759000      0.882711000      2.969823000
H        2.532820000      1.197752000      2.382106000
H        2.693661000      2.407520000     -0.025126000
C        2.432858000     -0.893654000     -1.375113000
C        1.613680000     -1.983956000     -0.987004000
C        1.797516000     -2.195783000      0.398044000
C        2.719326000     -1.234695000      0.872074000
C        3.121262000     -0.437846000     -0.227665000
H        3.834649000      0.372294000     -0.196336000
H        3.065303000     -1.142969000      1.892055000
H        1.321070000     -2.964856000      0.990404000
H        0.937208000     -2.532875000     -1.625970000
H        2.512769000     -0.480544000     -2.371807000
H       -2.828275000     -1.346503000     -1.187363000
H       -4.103360000     -0.147089000     -0.803407000

48
TableS6-A-31 Cp2TiS4CPh2 G(1M) = -3330.3802 Eh Minimum Chrg 0 Mult 1
Ti       2.378458000      0.339404000     -0.003139000
S        0.875433000     -0.383121000     -1.758749000
S       -0.897070000      0.665631000     -1.542800000
C       -1.707582000     -0.029909000      0.016742000
S       -0.924761000      0.645614000      1.589718000
S        0.880412000     -0.354089000      1.787031000
C        2.345970000      2.450017000      1.148416000
C        1.389053000      2.537426000      0.106977000
C        2.068071000      2.452787000     -1.127189000
C        3.443634000      2.295516000     -0.857431000
C        3.616540000      2.304099000      0.555658000
H        4.557642000      2.211477000      1.079445000
H        4.226232000      2.206489000     -1.597730000
H        1.609688000      2.470376000     -2.104810000
H        0.322290000      2.624793000      0.236743000
H        2.130985000      2.462495000      2.207293000
C        4.562668000     -0.475389000     -0.532775000
C        3.647289000     -1.319324000     -1.202081000
C        2.900134000     -2.019142000     -0.221036000
C        3.357168000     -1.604375000      1.050513000
C        4.375906000     -0.642804000      0.861452000
H        4.923336000     -0.141422000      1.647238000
H        2.991246000     -1.964037000      2.002325000
H        2.089927000     -2.710501000     -0.405987000
H        3.529902000     -1.407829000     -2.273966000
H        5.282389000      0.178855000     -1.002365000
C       -1.781015000     -1.549846000     -0.000400000
C       -1.902153000     -2.244318000     -1.208997000
C       -1.850044000     -2.280159000      1.190085000
C       -2.076945000     -3.623575000     -1.225711000
C       -2.024196000     -3.660093000      1.171944000
C       -2.133344000     -4.340827000     -0.035414000
H       -1.868103000     -1.699048000     -2.145607000
H       -1.775870000     -1.764364000      2.140620000
H       -2.168261000     -4.136869000     -2.178739000
H       -2.073374000     -4.202198000      2.112031000
C       -3.074581000      0.644820000      0.009975000
C       -4.254837000     -0.103408000      0.014239000
C       -3.161769000      2.044046000      0.003296000
C       -5.490803000      0.534083000      0.010592000
C       -4.399736000      2.675257000     -0.001359000
C       -5.569929000      1.922855000      0.002233000
H       -4.206156000     -1.186771000      0.020877000
H       -2.254040000      2.639937000      0.001762000
H       -6.398033000     -0.063257000      0.014472000
H       -4.447365000      3.760291000     -0.007299000
H       -6.537619000      2.416092000     -0.000874000
H       -2.264363000     -5.419225000     -0.048918000

34
TableS6-A-32 Cp2TiS4C(CF3)2_Twist G(1M) = -3542.6179 Eh Minimum Chrg 0 Mult 1
Ti      -2.075657000      0.261369000     -0.054419000
S       -0.458811000      0.666207000      1.724121000
S        0.881527000     -0.871090000      1.432252000
C        1.968249000     -0.285280000      0.022717000
S        1.129125000      0.560166000     -1.423243000
S       -0.559211000     -0.568246000     -1.773009000
C       -1.542816000      2.627480000     -0.300868000
C       -2.570991000      2.501513000      0.677465000
C       -3.720334000      1.999346000      0.036318000
C       -3.394364000      1.762237000     -1.323064000
C       -2.053179000      2.179954000     -1.529327000
H       -1.513245000      2.126569000     -2.462702000
H       -4.056516000      1.369489000     -2.082743000
H       -4.673387000      1.800751000      0.505381000
H       -2.486086000      2.762998000      1.724427000
H       -0.531332000      2.959954000     -0.118329000
C       -3.793621000     -0.827208000      1.155886000
C       -2.620484000     -1.584647000      1.412213000
C       -2.200434000     -2.159359000      0.202624000
C       -3.120021000     -1.771460000     -0.814208000
C       -4.118392000     -0.977889000     -0.216127000
H       -4.965554000     -0.536122000     -0.721059000
H       -3.067392000     -2.052824000     -1.858134000
H       -1.307250000     -2.749517000      0.058008000
H       -2.122210000     -1.670973000      2.366053000
H       -4.356304000     -0.267900000      1.890967000
C        2.700096000     -1.568085000     -0.468654000
C        2.994780000      0.760300000      0.547955000
F        1.859034000     -2.394857000     -1.107792000
F        3.228570000     -2.263234000      0.565123000
F        3.706929000     -1.272530000     -1.309077000
F        2.379413000      1.783262000      1.159729000
F        3.726791000      1.285759000     -0.461647000
F        3.855290000      0.212674000      1.423785000

30
TableS6-A-33 Cp2TiS4C(CN)2 G(1M) = -3052.9517 Eh Minimum Chrg 0 Mult 1
Ti       1.063988000     -0.037419000     -0.005236000
S       -0.430138000     -0.800749000     -1.779073000
S       -2.171699000      0.291955000     -1.685183000
C       -2.955239000     -0.266914000     -0.045449000
S       -2.202925000      0.449441000      1.549335000
S       -0.471202000     -0.635182000      1.792455000
C        0.971716000      2.013360000     -1.253986000
C        2.285172000      1.856053000     -0.765298000
C        2.235361000      1.922911000      0.656089000
C        0.891721000      2.124456000      1.034558000
C        0.110236000      2.172986000     -0.142701000
H       -0.958664000      2.307794000     -0.186222000
H        0.520366000      2.206199000      2.045732000
H        3.079347000      1.859833000      1.327709000
H        3.174801000      1.730379000     -1.365481000
H        0.670661000      1.994717000     -2.291482000
C        2.130591000     -1.793349000      1.250082000
C        3.142259000     -0.951395000      0.734667000
C        3.117060000     -1.052116000     -0.678564000
C        2.092269000     -1.959193000     -1.032038000
C        1.475226000     -2.413857000      0.158152000
H        0.623991000     -3.078652000      0.218903000
H        1.830827000     -2.261105000     -2.037591000
H        3.780557000     -0.550447000     -1.367812000
H        3.829549000     -0.358296000      1.319811000
H        1.900277000     -1.941548000      2.296914000
C       -2.938832000     -1.711035000      0.026093000
N       -2.855108000     -2.862803000      0.084764000
C       -4.294866000      0.284115000     -0.084635000
N       -5.334412000      0.789443000     -0.119582000

30
TableS6-A-34 Cp2TiS4C(HNO2)_ax G(1M) = -3073.0167 Eh Minimum Chrg 0 Mult 1
Ti       1.273426000      0.073229000      0.132434000
S       -0.513180000      0.473314000      1.720467000
S       -2.023709000     -0.900073000      1.393103000
C       -2.702587000     -0.572651000     -0.284702000
S       -1.696954000     -0.840243000     -1.801454000
S       -0.157321000      0.539454000     -1.766414000
C        2.834739000     -1.625886000     -0.459922000
C        1.601371000     -2.009960000     -1.025268000
C        0.699297000     -2.266685000      0.033410000
C        1.376467000     -2.051200000      1.256550000
C        2.695156000     -1.651803000      0.956911000
H        3.468638000     -1.427207000      1.677175000
H        0.948657000     -2.151811000      2.243529000
H       -0.328762000     -2.572517000     -0.073555000
H        1.374949000     -2.073818000     -2.079727000
H        3.733043000     -1.378643000     -1.007113000
C        1.288483000      2.488013000      0.173813000
C        2.122625000      2.078148000     -0.895021000
C        3.220790000      1.373879000     -0.350258000
C        3.070477000      1.351062000      1.057885000
C        1.879949000      2.041724000      1.380807000
H        1.491716000      2.205841000      2.377211000
H        3.754496000      0.907585000      1.766596000
H        4.040521000      0.950713000     -0.912145000
H        1.952347000      2.274452000     -1.945254000
H        0.341395000      3.001894000      0.081303000
H       -3.506671000     -1.313331000     -0.380861000
N       -3.385944000      0.783928000     -0.329018000
O       -4.604266000      0.770246000     -0.452804000
O       -2.676442000      1.770222000     -0.238879000

30
TableS6-A-35 Cp2TiS4CH(CHO)_ax G(1M) = -2981.8171 Eh Minimum Chrg 0 Mult 1
Ti       1.165262000     -0.115995000      0.014264000
S       -0.388427000      0.410116000      1.802388000
S       -2.141538000     -0.661950000      1.494339000
C       -2.878641000      0.009203000     -0.065067000
S       -2.069308000     -0.315637000     -1.697540000
S       -0.308686000      0.787772000     -1.688850000
C        2.306446000     -2.142640000      0.540184000
C        2.342184000     -1.989490000     -0.874812000
C        1.020434000     -2.087947000     -1.356286000
C        0.168772000     -2.297155000     -0.246738000
C        0.962852000     -2.334817000      0.922835000
H        0.597784000     -2.463317000      1.931641000
H       -0.902998000     -2.403759000     -0.285336000
H        0.706746000     -1.995597000     -2.386132000
H        3.227272000     -1.846092000     -1.477752000
H        3.159427000     -2.136338000      1.203374000
C        3.274089000      0.866515000     -0.548356000
C        3.247285000      0.709550000      0.859049000
C        2.241450000      1.558446000      1.374399000
C        1.643237000      2.239082000      0.286383000
C        2.285121000      1.812681000     -0.901348000
H        2.062228000      2.154620000     -1.903176000
H        0.815334000      2.931026000      0.347625000
H        1.979000000      1.671589000      2.417757000
H        3.895158000      0.072609000      1.443097000
H        3.945963000      0.371251000     -1.233853000
H       -3.833716000     -0.529404000     -0.145063000
C       -3.166552000      1.485181000      0.088528000
O       -4.289194000      1.928914000      0.111210000
H       -2.267564000      2.128101000      0.178376000

29
TableS6-A-36 Cp2TiS4CH(CN)_ax G(1M) = -2960.7401 Eh Minimum Chrg 0 Mult 1
Ti       1.071866000     -0.032879000     -0.005717000
S       -0.414831000     -0.781012000     -1.784882000
S       -2.172734000      0.304217000     -1.662112000
C       -2.909743000     -0.251253000     -0.044158000
S       -2.201263000      0.460143000      1.526531000
S       -0.454605000     -0.615804000      1.796702000
C        0.996374000      2.022327000     -1.254690000
C        2.307356000      1.858818000     -0.762072000
C        2.253567000      1.925626000      0.659248000
C        0.909987000      2.133783000      1.033626000
C        0.132438000      2.185613000     -0.145886000
H       -0.936461000      2.317767000     -0.192394000
H        0.535132000      2.213203000      2.043585000
H        3.094951000      1.856061000      1.333536000
H        3.198021000      1.726675000     -1.359365000
H        0.697478000      2.001165000     -2.292664000
C        2.134133000     -1.793575000      1.249172000
C        3.149341000     -0.956471000      0.732471000
C        3.122590000     -1.057787000     -0.680404000
C        2.093313000     -1.960340000     -1.032667000
C        1.475448000     -2.411701000      0.158088000
H        0.618860000     -3.069288000      0.219592000
H        1.828076000     -2.259681000     -2.037875000
H        3.786109000     -0.557534000     -1.370674000
H        3.838142000     -0.364194000      1.316689000
H        1.902535000     -1.938604000      2.296053000
H       -3.928778000      0.158869000     -0.072660000
C       -2.958046000     -1.692187000      0.026723000
N       -2.960651000     -2.847475000      0.084083000

28
TableS6-A-37 Cp2TiS4CHF_ax G(1M) = -2967.7614 Eh Minimum Chrg 0 Mult 1
Ti       1.070180000     -0.043867000     -0.005193000
S       -0.429277000     -0.803820000     -1.756594000
S       -2.179791000      0.308153000     -1.656038000
C       -2.934774000     -0.177167000     -0.048257000
S       -2.210228000      0.464959000      1.519520000
S       -0.469977000     -0.638701000      1.770487000
C        0.982155000      2.011293000     -1.254462000
C        2.296001000      1.854124000     -0.767147000
C        2.247656000      1.921461000      0.654377000
C        0.904514000      2.122816000      1.034123000
C        0.122363000      2.171480000     -0.142387000
H       -0.947405000      2.297277000     -0.184702000
H        0.531893000      2.198512000      2.045263000
H        3.092161000      1.855243000      1.325121000
H        3.184788000      1.725110000     -1.367968000
H        0.677939000      1.986456000     -2.290854000
C        2.141309000     -1.800640000      1.251023000
C        3.153299000     -0.958036000      0.737317000
C        3.130513000     -1.057734000     -0.675674000
C        2.106680000     -1.964623000     -1.032191000
C        1.489837000     -2.420917000      0.157106000
H        0.638641000     -3.084422000      0.216303000
H        1.843532000     -2.261084000     -2.038661000
H        3.791969000     -0.551472000     -1.363485000
H        3.836424000     -0.361411000      1.323730000
H        1.906300000     -1.945981000      2.296948000
F       -3.091409000     -1.541206000      0.018336000
H       -3.925897000      0.304393000     -0.081047000

27
TableS6-A-38 Cp2TiS5Cl- G(1M) = -3687.7852 Eh Minimum Chrg -1 Mult 1
Ti       1.431045000      0.203262000      0.037137000
Cl       3.569669000     -0.888556000     -0.039479000
S        0.191547000     -1.856338000      0.434013000
S       -1.369897000     -2.377509000     -0.834487000
S       -3.819388000      0.140849000     -0.716132000
S       -3.209565000      1.751378000      0.380153000
C        2.031287000      0.411144000     -2.290322000
C        1.860527000      1.707825000     -1.745381000
C        0.488234000      1.855744000     -1.407397000
C       -0.165675000      0.639730000     -1.676958000
C        0.792908000     -0.253536000     -2.232161000
H        0.601787000     -1.275792000     -2.524253000
H       -1.207398000      0.429413000     -1.473057000
H        0.016134000      2.730286000     -0.984727000
H        2.638140000      2.450812000     -1.623768000
H        2.967608000     -0.019980000     -2.609961000
C        2.546001000      1.199943000      1.925836000
C        1.729061000      0.150176000      2.422715000
C        0.377578000      0.509990000      2.202602000
C        0.355069000      1.743612000      1.524522000
C        1.704560000      2.178098000      1.364828000
H        2.025838000      3.087727000      0.875425000
H       -0.550428000      2.229766000      1.182494000
H       -0.498807000     -0.071271000      2.446823000
H        2.083430000     -0.776165000      2.853697000
H        3.626016000      1.205335000      1.913496000
S       -3.213546000     -1.697479000      0.076574000

27
TableS6-A-39 Cp2TiS5Cl+ G(1M) = -3687.4262 Eh Minimum Chrg 1 Mult 1
Ti       1.084844000     -0.398429000     -0.068845000
S       -0.550290000     -1.771945000      0.991370000
S       -2.308914000     -2.031980000     -0.133870000
S       -3.350472000     -0.335083000      0.540895000
S       -2.474250000      1.219059000     -0.453451000
S       -0.616832000      1.350579000      0.685626000
C        0.900304000      0.580250000     -2.220464000
C       -0.048286000     -0.474364000     -2.158681000
C        0.651896000     -1.690610000     -2.015355000
C        2.035884000     -1.394450000     -1.970786000
C        2.187553000      0.012394000     -2.117903000
H        3.125717000      0.548489000     -2.153665000
H        2.833950000     -2.119717000     -1.893070000
H        0.211005000     -2.675287000     -1.940525000
H       -1.120470000     -0.369601000     -2.222323000
H        0.675828000      1.633237000     -2.332823000
C        1.675521000     -0.385865000      2.266890000
C        2.102152000      0.848194000      1.712001000
C        3.085215000      0.572847000      0.733244000
C        3.281057000     -0.832943000      0.695936000
C        2.408272000     -1.424908000      1.638392000
H        2.319968000     -2.482902000      1.848584000
H        3.997748000     -1.356109000      0.079211000
H        3.621955000      1.310834000      0.153156000
H        1.780399000      1.833585000      2.023693000
H        0.942889000     -0.505871000      3.053878000
Cl      -0.066327000      3.258028000      0.045262000

29
TableS6-A-40 Cp2TiS5S2Cl+ G(1M) = -4483.8160 Eh Minimum Chrg 1 Mult 1
Ti      -0.016147000     -0.078208000     -0.380257000
S       -1.438644000     -0.976430000     -2.060908000
S       -2.449105000     -2.695947000     -1.401914000
S       -4.036639000     -1.804056000     -0.356899000
S       -3.268608000     -1.242818000      1.458411000
S       -2.190688000      0.543235000      0.844732000
S       -1.674013000      1.376890000      2.773553000
S       -3.260162000      2.450240000      3.369748000
C        1.788488000     -0.686179000      1.040968000
C        1.905904000     -1.413994000     -0.174930000
C        0.810493000     -2.308276000     -0.256167000
C        0.001288000     -2.109089000      0.880226000
C        0.607827000     -1.107100000      1.684717000
H        0.246732000     -0.759891000      2.644106000
H       -0.909909000     -2.641174000      1.106790000
H        0.626044000     -3.012082000     -1.055547000
H        2.716188000     -1.344408000     -0.887233000
H        2.486495000      0.053769000      1.407261000
C        1.083053000      2.008779000     -0.207641000
C       -0.266033000      2.308167000     -0.512050000
C       -0.550916000      1.796487000     -1.802589000
C        0.629525000      1.189334000     -2.302525000
C        1.638608000      1.326991000     -1.320036000
H        2.663773000      0.999061000     -1.414017000
H        0.742292000      0.717093000     -3.269719000
H       -1.497331000      1.876084000     -2.319803000
H       -0.942490000      2.882627000      0.108235000
H        1.603755000      2.290812000      0.697262000
Cl      -3.084327000      4.310114000      2.456601000

29
TableS6-A-41 Cp2TiS5S2Cl* G(1M) = -4483.9942 Eh Minimum Chrg 0 Mult 2
Ti      -0.263824000     -0.109014000     -0.454044000
S       -0.928484000     -1.423844000     -2.384751000
S       -1.821611000     -3.178767000     -1.686941000
S       -3.680641000     -2.542758000     -0.968454000
S       -3.346743000     -1.672315000      0.899679000
S       -2.546619000      0.195944000      0.392972000
S       -2.373925000      1.847287000      3.158350000
S       -1.121361000      3.314168000      3.012387000
C        1.319044000     -0.261246000      1.322451000
C        1.840458000     -0.990566000      0.217137000
C        1.002909000     -2.105115000     -0.003072000
C       -0.044784000     -2.055827000      0.941798000
C        0.153321000     -0.917599000      1.764675000
H       -0.485675000     -0.595741000      2.575191000
H       -0.855521000     -2.762408000      1.021660000
H        1.126821000     -2.850091000     -0.775248000
H        2.737204000     -0.755921000     -0.338556000
H        1.738571000      0.635840000      1.753990000
C        0.503114000      2.147101000     -0.287234000
C       -0.844770000      2.219303000     -0.708089000
C       -0.939843000      1.630228000     -1.991184000
C        0.357321000      1.204228000     -2.371454000
C        1.247010000      1.524466000     -1.319978000
H        2.311729000      1.343006000     -1.313946000
H        0.621939000      0.722232000     -3.303146000
H       -1.847905000      1.493720000     -2.561332000
H       -1.658158000      2.661044000     -0.148093000
H        0.891074000      2.521315000      0.649701000
Cl       0.874802000      2.711361000      3.655905000

26
TableS6-A-42 Cp2TiS5** G(1M) = -3227.3879 Eh Minimum Chrg 0 Mult 3
Ti       1.194078000     -0.670605000     -0.019719000
S       -0.824586000     -1.353768000      1.104620000
S       -2.378763000     -2.055278000     -0.159395000
S       -3.630477000     -0.539711000     -0.552171000
S       -5.030286000     -0.571583000      1.309003000
S       -4.474329000     -2.096591000      2.362489000
C        1.082237000      0.549375000     -2.031654000
C       -0.031978000     -0.321940000     -2.023703000
C        0.446585000     -1.653993000     -2.051214000
C        1.860611000     -1.617090000     -2.074985000
C        2.253165000     -0.252461000     -2.074706000
H        3.270200000      0.114333000     -2.095147000
H        2.521973000     -2.472898000     -2.100424000
H       -0.167902000     -2.543397000     -2.018709000
H       -1.070193000     -0.025411000     -1.960582000
H        1.046997000      1.630523000     -2.017315000
C        1.727152000     -0.572741000      2.271400000
C        1.860260000      0.749042000      1.766220000
C        2.918364000      0.747213000      0.834164000
C        3.445461000     -0.570623000      0.764124000
C        2.711342000     -1.388883000      1.648630000
H        2.865449000     -2.445229000      1.823079000
H        4.253390000     -0.897341000      0.123049000
H        3.252982000      1.595906000      0.252265000
H        1.245380000      1.596764000      2.037425000
H        1.021199000     -0.895660000      3.024492000

36
TableS6-A-43 Cp2TiS4C(OMe)2_Twist G(1M) = -3097.4724 Eh Minimum Chrg 0 Mult 1
Ti      -1.449938000      0.232296000      0.049435000
S        0.199351000      0.391993000      1.853413000
S        1.396618000     -1.171714000      1.248706000
C        2.492397000     -0.387809000     -0.077010000
S        1.610439000      0.712654000     -1.334505000
S       -0.042229000     -0.403171000     -1.852221000
C       -3.074954000      1.969905000      0.384272000
C       -2.784391000      1.888253000     -1.001765000
C       -1.445311000      2.317034000     -1.191789000
C       -0.899473000      2.612526000      0.067134000
C       -1.905141000      2.383757000      1.049636000
H       -1.790183000      2.515107000      2.117783000
H        0.121457000      2.905611000      0.261444000
H       -0.926611000      2.362760000     -2.137356000
H       -3.467695000      1.588818000     -1.784845000
H       -4.017259000      1.723831000      0.852419000
C       -3.155663000     -0.950670000      1.197825000
C       -2.001429000     -1.768725000      1.305640000
C       -1.652439000     -2.202181000      0.017048000
C       -2.600694000     -1.666872000     -0.901215000
C       -3.544512000     -0.924387000     -0.166026000
H       -4.394945000     -0.398046000     -0.575113000
H       -2.599164000     -1.814908000     -1.973361000
H       -0.783903000     -2.790242000     -0.239371000
H       -1.462237000     -1.980536000      2.216493000
H       -3.664284000     -0.466275000      2.020318000
O        3.053686000     -1.542863000     -0.610258000
C        4.008996000     -1.350031000     -1.666229000
H        3.506926000     -0.988174000     -2.569928000
H        4.791105000     -0.639586000     -1.375218000
H        4.446140000     -2.334067000     -1.845328000
O        3.420986000      0.527890000      0.405562000
C        4.337562000      0.033552000      1.395578000
H        3.809638000     -0.167594000      2.333967000
H        4.839426000     -0.880157000      1.057317000
H        5.069374000      0.830939000      1.537298000

44
TableS6-A-44 Cp2TiS4C(NMe2)2_Twist G(1M) = -3136.2399 Eh Minimum Chrg 0 Mult 1
Ti       1.732343000     -0.000090000     -0.000070000
S        0.134384000      0.726688000     -1.679094000
S       -1.396574000     -0.649754000     -1.499543000
C       -2.468260000     -0.000127000      0.000109000
S       -1.396482000      0.649661000      1.499600000
S        0.134521000     -0.726730000      1.679207000
C        3.602231000      1.508065000     -0.019238000
C        3.270803000      1.221747000      1.329279000
C        2.000876000      1.796192000      1.598861000
C        1.535865000      2.392858000      0.416502000
C        2.519435000      2.200858000     -0.595697000
H        2.448798000      2.537497000     -1.621869000
H        0.575697000      2.868539000      0.286401000
H        1.467982000      1.744133000      2.536362000
H        3.885294000      0.688079000      2.041645000
H        4.509894000      1.214007000     -0.526751000
C        2.518993000     -2.201243000      0.595375000
C        3.601987000     -1.508531000      0.019202000
C        3.270820000     -1.221970000     -1.329334000
C        2.000846000     -1.796171000     -1.599204000
C        1.535544000     -2.392920000     -0.416998000
H        0.575251000     -2.868403000     -0.287087000
H        1.468109000     -1.743885000     -2.536782000
H        3.885524000     -0.688330000     -2.041537000
H        4.509605000     -1.214674000      0.526912000
H        2.448134000     -2.538011000      1.621490000
N       -3.297480000     -1.114717000      0.362301000
N       -3.297612000      1.114398000     -0.361986000
C       -2.648680000     -2.371727000      0.740648000
H       -2.261999000     -2.342871000      1.771653000
H       -3.395146000     -3.171650000      0.670629000
H       -1.822830000     -2.606076000      0.069373000
C       -4.335856000     -0.809735000      1.359923000
H       -3.897995000     -0.692606000      2.364884000
H       -4.872100000      0.105848000      1.112820000
H       -5.043525000     -1.645943000      1.380959000
C       -2.648871000      2.371388000     -0.740503000
H       -3.395302000      3.171332000     -0.670365000
H       -1.822880000      2.605733000     -0.069397000
H       -2.262390000      2.342483000     -1.771582000
C       -4.336136000      0.809332000     -1.359425000
H       -5.043634000      1.645679000     -1.380618000
H       -3.898398000      0.691842000     -2.364398000
H       -4.872556000     -0.106064000     -1.112018000

40
TableS6-A-45 Cp2TiS4C(COOMe)2_Twist G(1M) = -3324.1490 Eh Minimum Chrg 0 Mult 1
Ti       2.003201000     -0.088811000      0.066462000
S        0.587826000      1.264590000     -1.407266000
S       -0.920074000     -0.115127000     -1.616186000
C       -1.939403000      0.111021000     -0.063613000
S       -1.000204000      0.286605000      1.535399000
S        0.354889000     -1.258848000      1.453496000
C        2.943091000      2.128181000      0.233605000
C        3.949321000      1.211433000      0.593160000
C        3.529506000      0.540392000      1.770191000
C        2.286806000      1.096504000      2.167817000
C        1.917755000      2.064745000      1.220866000
H        0.993379000      2.624076000      1.211454000
H        1.708322000      0.792907000      3.027156000
H        4.072399000     -0.232029000      2.297820000
H        4.864891000      1.029213000      0.049095000
H        2.950495000      2.778017000     -0.631866000
C        3.546761000     -0.898869000     -1.544055000
C        2.272956000     -1.300098000     -2.021488000
C        1.730805000     -2.215665000     -1.105801000
C        2.677621000     -2.402498000     -0.057768000
C        3.807958000     -1.614755000     -0.347793000
H        4.702864000     -1.544076000      0.253659000
H        2.552376000     -3.048018000      0.801892000
H        0.746165000     -2.657720000     -1.156919000
H        1.790250000     -0.929323000     -2.913000000
H        4.211014000     -0.198495000     -2.031868000
C       -2.733766000      1.407218000     -0.213185000
O       -2.455790000      2.450133000      0.327772000
O       -3.753341000      1.235390000     -1.070223000
C       -4.526509000      2.424209000     -1.340914000
H       -4.971195000      2.805396000     -0.417578000
H       -3.889122000      3.195419000     -1.781906000
H       -5.298639000      2.111748000     -2.043841000
C       -2.821048000     -1.134732000      0.025824000
O       -2.599629000     -2.177087000     -0.541624000
O       -3.851238000     -0.920275000      0.859337000
C       -4.716572000     -2.058274000      1.060507000
H       -4.151046000     -2.890259000      1.488797000
H       -5.485924000     -1.716290000      1.752639000
H       -5.158161000     -2.371032000      0.110308000

7
TableS6-B-1 S7 G(1M) = -2787.3621 Eh Minimum Chrg 0 Mult 1
S        1.296853000     -1.661836000      0.506396000
S        2.304116000     -0.000177000     -0.216834000
S       -0.450611000      1.720291000     -0.759665000
S       -1.998177000      1.129926000      0.361743000
S       -1.998389000     -1.129588000      0.361685000
S       -0.450914000     -1.720206000     -0.759658000
S        1.297131000      1.661606000      0.506333000

15
TableS6-B-2 SCMe2 G(1M) = -2506.9997 Eh Minimum Chrg 0 Mult 1
S        0.539135000      1.881004000     -0.518395000
S       -0.984436000      1.384349000      0.778867000
S       -0.984867000     -1.382903000     -0.780207000
S        0.535909000     -1.881541000      0.519534000
S        2.228606000     -0.980560000     -0.350208000
S        2.229239000      0.977956000      0.354208000
H       -2.198855000     -0.968834000      1.933942000
C       -2.821997000     -0.521432000      1.154631000
H       -3.514705000     -1.280563000      0.778606000
H       -3.410662000      0.290860000      1.598372000
C       -1.967857000      0.001351000     -0.001475000
C       -2.819470000      0.525159000     -1.158969000
H       -3.408362000     -0.286434000     -1.603689000
H       -2.194515000      0.971821000     -1.937252000
H       -3.511902000      1.285106000     -0.784080000

27
TableS6-B-3 MorphNSSArCl G(1M) = -1774.5619 Eh Minimum Chrg 0 Mult 1
S        0.941448000      1.419258000      1.010171000
C        3.710932000     -0.865141000     -0.780251000
C        2.750814000      0.310607000     -0.648893000
N        1.883664000      0.092263000      0.519956000
C        1.175300000     -1.193911000      0.419538000
C        2.195647000     -2.311794000      0.249419000
H        4.383182000     -0.896289000      0.094628000
H        2.827039000     -2.381249000      1.152067000
O        3.009529000     -2.098435000     -0.899411000
H        4.314578000     -0.757553000     -1.687164000
H        1.683998000     -3.267900000      0.099908000
H        0.485877000     -1.190109000     -0.442709000
H        0.587058000     -1.347500000      1.331577000
H        3.309908000      1.241778000     -0.504865000
H        2.146320000      0.400629000     -1.568256000
S       -0.490096000      1.830627000     -0.489329000
C       -1.842578000      0.704862000     -0.133899000
C       -2.442533000      0.041684000     -1.205829000
C       -2.334989000      0.517040000      1.158207000
C       -3.527229000     -0.802418000     -0.992932000
C       -3.404847000     -0.339678000      1.381697000
C       -3.994036000     -0.990213000      0.301928000
H       -2.057214000      0.177834000     -2.212358000
H       -1.873860000      1.033822000      1.994084000
H       -3.994998000     -1.320032000     -1.823508000
H       -3.788887000     -0.491789000      2.384827000
Cl      -5.348802000     -2.066819000      0.581943000

27
TableS6-B-4 MorphNSSArF G(1M) = -1414.2167 Eh Minimum Chrg 0 Mult 1
S        0.944426000      1.386983000      1.046475000
C        3.712994000     -0.854797000     -0.800034000
C        2.752834000      0.317223000     -0.639061000
N        1.887556000      0.071268000      0.525337000
C        1.179119000     -1.211958000      0.394432000
C        2.199331000     -2.325469000      0.197768000
H        4.386857000     -0.906349000      0.072656000
H        2.831799000     -2.415500000      1.097875000
O        3.011986000     -2.085505000     -0.946820000
H        4.314991000     -0.725873000     -1.705289000
H        1.688026000     -3.278204000      0.026725000
H        0.489922000     -1.188045000     -0.467562000
H        0.590644000     -1.386760000      1.302511000
H        3.312218000      1.244717000     -0.473833000
H        2.147132000      0.429446000     -1.555316000
S       -0.488822000      1.839646000     -0.440203000
C       -1.845608000      0.712652000     -0.103397000
C       -2.386205000     -0.009324000     -1.169414000
C       -2.395875000      0.584115000      1.173357000
C       -3.472254000     -0.855204000     -0.967009000
C       -3.466615000     -0.273959000      1.390476000
C       -3.986789000     -0.974776000      0.312821000
H       -1.952669000      0.084821000     -2.160923000
H       -1.977822000      1.149205000      2.000578000
H       -3.907402000     -1.424826000     -1.781458000
H       -3.907330000     -0.392536000      2.374935000
F       -5.032564000     -1.803991000      0.520458000

27
TableS6-B-5 MorphNSSPh G(1M) = -1314.9618 Eh Minimum Chrg 0 Mult 1
S        0.957025000      1.447687000      0.982584000
C        3.714071000     -0.868368000     -0.790005000
C        2.754068000      0.308598000     -0.669642000
N        1.901650000      0.111536000      0.513495000
C        1.191627000     -1.175692000      0.441530000
C        2.210096000     -2.296605000      0.281586000
H        4.395727000     -0.882733000      0.078097000
H        2.850452000     -2.349948000      1.179098000
O        3.013357000     -2.104777000     -0.878780000
H        4.307871000     -0.777123000     -1.705241000
H        1.697122000     -3.255258000      0.154139000
H        0.493573000     -1.186569000     -0.413660000
H        0.611562000     -1.313187000      1.361337000
H        3.314079000      1.242737000     -0.549990000
H        2.138870000      0.380795000     -1.583528000
S       -0.483895000      1.818219000     -0.513756000
C       -1.833582000      0.693804000     -0.130309000
C       -2.448298000      0.032395000     -1.195184000
C       -2.303078000      0.510982000      1.170784000
C       -3.532161000     -0.807276000     -0.955240000
C       -3.373532000     -0.344932000      1.401938000
C       -3.993768000     -1.004150000      0.342369000
H       -2.073265000      0.169892000     -2.205678000
H       -1.824272000      1.030235000      1.995309000
H       -4.006642000     -1.319359000     -1.787498000
H       -3.733756000     -0.487516000      2.416939000
H       -4.833462000     -1.666963000      0.528655000

31
TableS6-B-6 MorphNSSArOMe G(1M) = -1429.4478 Eh Minimum Chrg 0 Mult 1
S        0.953177000      1.360179000      1.086623000
C        3.709866000     -0.849006000     -0.820896000
C        2.753237000      0.321081000     -0.627849000
N        1.895574000      0.051825000      0.536208000
C        1.181587000     -1.225154000      0.377535000
C        2.197389000     -2.337121000      0.153494000
H        4.389115000     -0.920744000      0.046267000
H        2.833854000     -2.447659000      1.048581000
O        3.006280000     -2.075785000     -0.989688000
H        4.306530000     -0.702000000     -1.727034000
H        1.683214000     -3.285036000     -0.035463000
H        0.490423000     -1.180001000     -0.481744000
H        0.593821000     -1.417947000      1.282413000
H        3.316414000      1.243284000     -0.446162000
H        2.142372000      0.455560000     -1.537905000
S       -0.480835000      1.855024000     -0.386508000
C       -1.839015000      0.725341000     -0.079013000
C       -2.321485000     -0.049636000     -1.129832000
C       -2.456126000      0.639665000      1.173839000
C       -3.409755000     -0.901678000     -0.948832000
C       -3.522329000     -0.218216000      1.369971000
C       -4.009447000     -0.991701000      0.308491000
H       -1.842871000      0.005808000     -2.103752000
H       -2.087510000      1.243887000      1.997348000
H       -3.763840000     -1.489430000     -1.787647000
H       -4.007383000     -0.297358000      2.337897000
O       -5.067185000     -1.796298000      0.606154000
C       -5.607273000     -2.592537000     -0.444027000
H       -5.981934000     -1.968311000     -1.266336000
H       -4.863469000     -3.301961000     -0.831035000
H       -6.437766000     -3.145035000     -0.001773000

4
TableS6-B-7 S2Cl2 G(1M) = -1716.76890 Eh Minimum Chrg 0 Mult 1
Cl       0.002666000     -0.015205000      0.120141000
S       -1.102778000      0.163153000      1.932173000
S        0.080328000      0.767290000      3.362536000
Cl       1.019784000     -0.915237000      4.270049000

16
TableS6-B-8 MorphNSCl  G(1M) = -1145.4382 Eh Minimum Chrg 0 Mult 1
S       -1.336902000     -0.959397000     -0.000009000
C        2.303291000      0.093418000      1.167252000
C        0.782366000      0.161115000      1.223092000
N        0.222433000     -0.441383000     -0.000047000
C        0.782419000      0.160779000     -1.223327000
C        2.303342000      0.093100000     -1.167402000
H        2.632043000     -0.959893000      1.194095000
H        2.632097000     -0.960217000     -1.193946000
O        2.808243000      0.732196000     -0.000151000
H        2.732383000      0.619172000      2.025920000
H        2.732469000      0.618622000     -2.026195000
H        0.456220000      1.210661000     -1.297859000
H        0.400944000     -0.388242000     -2.089977000
H        0.400851000     -0.387665000      2.089877000
H        0.456167000      1.211018000      1.297319000
Cl      -2.598071000      0.817664000     -0.000373000

17
TableS6-B-9 PhthNSCl G(1M) = -1370.7270 Eh Minimum Chrg 0 Mult 1
S       -1.486564000     -0.492841000     -5.414931000
N       -1.022475000     -0.033700000     -3.872835000
C       -0.043730000     -0.732608000     -3.079488000
O        0.589702000     -1.688909000     -3.436888000
C       -0.018413000     -0.012196000     -1.786568000
C       -0.953650000      1.020962000     -1.812715000
C       -1.640424000      1.030842000     -3.124002000
O       -2.519898000      1.745206000     -3.523591000
Cl      -3.023154000     -1.873224000     -5.060890000
C       -1.141050000      1.856278000     -0.723466000
H       -1.873563000      2.656730000     -0.756096000
C       -0.355611000      1.621883000      0.404564000
H       -0.473421000      2.253159000      1.280203000
C        0.766323000     -0.250887000     -0.670077000
H        1.490435000     -1.059564000     -0.661876000
C        0.582922000      0.584977000      0.430839000
H        1.177038000      0.429710000      1.326412000

9
TableS6-B-10 AcSSCl G(1M) = -1409.7721 Eh Minimum Chrg 0 Mult 1
Cl       2.140571000      0.396010000     -0.952733000
S        0.894643000     -1.121990000     -0.172462000
S       -0.286123000     -0.246269000      1.223213000
C       -1.770502000      0.474762000      0.342806000
O       -2.606607000      0.935331000      1.067451000
C       -1.792377000      0.451350000     -1.151501000
H       -2.719573000      0.917291000     -1.489444000
H       -0.925971000      0.990717000     -1.548654000
H       -1.723419000     -0.576363000     -1.520015000

15
TableS6-B-11 ArNO2SCl G(1M) = -1294.4217 Eh Minimum Chrg 0 Mult 1
S       -3.913327935      1.245715141     -1.469334510
Cl      -5.158763016     -0.386671672     -1.472892126
C       -2.285087862      0.558625506     -1.566047851
C       -1.983425044     -0.803342237     -1.609086438
C       -1.258758513      1.517008588     -1.595284774
C       -0.658381721     -1.207861163     -1.680942546
C        0.060676098      1.110374912     -1.665936731
C        0.347077602     -0.251055158     -1.708289102
H       -2.772341680     -1.545539930     -1.586946001
H       -1.491061002      2.578427122     -1.563303815
H       -0.398505209     -2.259398521     -1.715619058
H        0.868590809      1.831929365     -1.689740353
N        1.748620114     -0.684811723     -1.784277275
O        1.968830450     -1.890197083     -1.818578616
O        2.610713068      0.186796854     -1.808374110
  
13
TableS6-B-12 ArClSCl G(1M) = -1549.5088 Eh Minimum Chrg 0 Mult 1
S       -1.373226000      0.575837000      0.665655000
Cl      -2.235901000      0.500714000     -1.248698000
C        0.308650000      0.140298000      0.313324000
C        0.709726000     -1.198769000      0.362813000
C        1.246490000      1.140031000      0.035142000
C        2.036643000     -1.539367000      0.141284000
C        2.575642000      0.808829000     -0.187459000
C        2.955352000     -0.529467000     -0.131683000
H       -0.023552000     -1.970246000      0.575348000
H        0.928182000      2.176874000     -0.005830000
H        2.359177000     -2.574092000      0.180034000
H        3.311729000      1.576122000     -0.401059000
Cl       4.627527000     -0.952208000     -0.409039000

13
TableS6-B-13 ArBrSCl G(1M) = -3663.4674 Eh Minimum Chrg 0 Mult 1
S       -1.372573000      0.575485000      0.665753000
Cl      -2.232743000      0.500710000     -1.248968000
C        0.310047000      0.139841000      0.313267000
C        0.710732000     -1.199026000      0.362850000
C        1.247346000      1.139663000      0.035089000
C        2.038352000     -1.539835000      0.140945000
C        2.577199000      0.808336000     -0.187943000
C        2.955565000     -0.529574000     -0.131948000
H       -0.022226000     -1.970857000      0.575561000
H        0.929405000      2.176693000     -0.005845000
H        2.357676000     -2.575404000      0.180370000
H        3.310716000      1.577949000     -0.401430000
Br       4.779673000     -0.990552000     -0.434841000

13
TableS6-B-14 ArFSCl G(1M) = -1189.1646 Eh Minimum Chrg 0 Mult 1
S       -1.369089804      0.574168011      0.664633599
Cl      -2.239368628      0.503299826     -1.249008397
C        0.310629432      0.139483115      0.312971136
C        0.710867505     -1.201227808      0.362938459
C        1.248165989      1.141315179      0.034486996
C        2.037514851     -1.542520782      0.141999330
C        2.577423373      0.811262920     -0.187905772
C        2.942486989     -0.526178697     -0.129260853
H       -0.024738935     -1.970399713      0.575367577
H        0.926520167      2.177052816     -0.006234461
H        2.376694036     -2.572340855      0.177375777
H        3.326008214      1.566434625     -0.402758406
F        4.230003811     -0.851448638     -0.342892985
  
13
TableS6-B-15 PhSCl G(1M) = -1089.9081 Eh Minimum Chrg 0 Mult 1
S       -1.375202000      0.576198000      0.665628000
Cl      -2.238316000      0.501825000     -1.247281000
C        0.309825000      0.139708000      0.311493000
C        0.706266000     -1.200412000      0.363126000
C        1.244017000      1.142929000      0.034775000
C        2.037230000     -1.531876000      0.140628000
C        2.572838000      0.801880000     -0.186170000
C        2.968620000     -0.532767000     -0.133392000
H       -0.031731000     -1.967363000      0.576406000
H        0.919528000      2.178059000     -0.004613000
H        2.349046000     -2.571246000      0.182313000
H        3.301387000      1.578566000     -0.398848000
H        4.008394000     -0.795534000     -0.305740000

17
TableS6-B-16 ArOMeSCl  G(1M) = -1204.3986 Eh Minimum Chrg 0 Mult 1
S       -1.354884000      0.584940000      0.690020000
Cl      -2.257150000      0.624724000     -1.224750000
C        0.304679000      0.126485000      0.317249000
C        0.685522000     -1.217952000      0.345889000
C        1.268910000      1.108173000      0.035852000
C        2.002614000     -1.589299000      0.110742000
C        2.579752000      0.750476000     -0.202464000
C        2.954703000     -0.600957000     -0.166133000
H       -0.061930000     -1.976814000      0.555795000
H        0.971997000      2.151991000      0.008027000
H        2.272433000     -2.638136000      0.144135000
H        3.338766000      1.495559000     -0.418164000
O        4.263597000     -0.846384000     -0.410892000
C        4.708014000     -2.203465000     -0.393035000
H        4.554672000     -2.657770000      0.594094000
H        4.195612000     -2.798341000     -1.159695000
H        5.775357000     -2.166865000     -0.614407000

15
TableS6-B-17 ArClS3Cl G(1M) = -2345.8995 Eh Minimum Chrg 0 Mult 1
S       -0.658988252     -1.660837347     -0.149357851
S       -1.706894467      0.008079789     -0.968288275
C        1.006484488     -1.033654034     -0.068303461
C        1.453045839     -0.428263894      1.109263522
C        1.866662144     -1.154433861     -1.163064291
C        2.751588126      0.060468251      1.192822315
C        3.165114204     -0.670821331     -1.085570498
C        3.593174124     -0.066099564      0.093482970
H        0.783423670     -0.341517151      1.958736359
H        1.516292019     -1.626510671     -2.075503765
H        3.107593858      0.532901161      2.101822909
H        3.841438663     -0.760989705     -1.928648403
S       -1.688986402      1.508066919      0.364140964
Cl      -3.290434215      1.233382358      1.724210308
Cl       5.229094218      0.543567224      0.193679314

15
TableS6-B-18 ArFS3Cl G(1M) = -1985.5550 Eh Minimum Chrg 0 Mult 1
S       -0.658695000     -1.662247000     -0.153729000
S       -1.714876000      0.003964000     -0.969449000
C        1.004952000     -1.034192000     -0.070649000
C        1.448691000     -0.429221000      1.109529000
C        1.865876000     -1.154713000     -1.166173000
C        2.746975000      0.059722000      1.196218000
C        3.164386000     -0.671271000     -1.087489000
C        3.576650000     -0.071730000      0.094300000
H        0.775674000     -0.344668000      1.956437000
H        1.513881000     -1.626443000     -2.078087000
H        3.117232000      0.533721000      2.099007000
H        3.854258000     -0.752884000     -1.920765000
F        4.836406000      0.397712000      0.173021000
S       -1.684572000      1.508076000      0.357672000
Cl      -3.274221000      1.239948000      1.734834000

15
TableS6-B-19 PhS3Cl G(1M) = -1886.2991 Eh Minimum Chrg 0 Mult 1
S       -0.663401632     -1.648167110     -0.148523529
S       -1.702408163      0.021506641     -0.965658661
C        1.008381400     -1.027381669     -0.067998906
C        1.456226921     -0.431581338      1.113680199
C        1.861739472     -1.150085990     -1.167605578
C        2.760815202      0.046884232      1.187829474
C        3.163041618     -0.670958231     -1.081245345
C        3.612680052     -0.071836029      0.093930347
H        0.784150387     -0.348170630      1.961735492
H        1.501005794     -1.616932813     -2.078899862
H        3.111031765      0.511743219      2.104649359
H        3.829062919     -0.766503861     -1.933731477
S       -1.703030741      1.516077617      0.374507591
Cl      -3.327087953      1.237576744      1.709794415
H        4.630940275      0.300639544      0.156624350
  
19
TableS6-B-20 ArOMeS3Cl  G(1M) = -2000.7876 Eh Minimum Chrg 0 Mult 1
S       -0.662740186     -1.656059172     -0.133711308
S       -1.746657890      0.002106474     -0.937869222
C        1.000170650     -1.035807377     -0.082471898
C        1.474377074     -0.417300941      1.082915689
C        1.846540925     -1.168948833     -1.183434265
C        2.770522748      0.060322340      1.138675449
C        3.151553807     -0.694133747     -1.135123695
C        3.616282565     -0.074469438      0.030704270
H        0.818012331     -0.316677243      1.941433234
H        1.480371256     -1.647568060     -2.086568054
H        3.154019567      0.541424266      2.032656140
H        3.789398518     -0.812629535     -2.003002896
S       -1.709354445      1.511345400      0.382990578
Cl      -3.290744725      1.248074693      1.777001583
O        4.868239248      0.424408438      0.187588231
C        5.774745786      0.313266476     -0.908516210
H        5.959068695     -0.737487557     -1.167227977
H        5.401737991      0.851697101     -1.789367815
H        6.704912061      0.771843108     -0.570396037

2
TableS6-B-21 SCl*  G(1M) = -858.3395 Eh Minimum Chrg 0 Mult 2
S       -0.109218000     -0.737006000      0.000000000
Cl       1.622114000      0.290332000      0.000000000

3
TableS6-B-22 S2Cl+  G(1M) = -1256.3047 Eh Minimum Chrg 1 Mult 1
S       -1.653072000      0.380090000      0.000000000
S       -0.139820000     -0.713996000      0.000000000
Cl       1.623608000      0.301774000      0.000000000

1
TableS6-B-23 Cl-  G(1M) = -460.3588 Eh Minimum Chrg -1 Mult 1
Cl       0.000000000      0.000000000      0.000000000

3
TableS6-B-24 S2Cl-  G(1M) = -1256.7166 Eh Minimum Chrg -1 Mult 1
S       -1.783986000      0.441721000      0.000000000
S       -0.225774000     -0.810302000      0.000000000
Cl       1.827909000      0.335335000      0.000000000

1
TableS6-B-25 Cl+  G(1M) = -459.6622 Eh Minimum Chrg 1 Mult 1
Cl       0.000000000      0.000000000      0.000000000

3
TableS6-B-26 S2Cl*  G(1M) = -1256.5673 Eh Minimum Chrg 0 Mult 2
S       -1.684489000      0.413047000      0.000000000
S       -0.166350000     -0.770907000      0.000000000
Cl       1.679246000      0.324233000      0.000000000

1
TableS6-B-27 Cl*  G(1M) = -460.1328 Eh Minimum Chrg 0 Mult 2
Cl       0.000000000      0.000000000      0.000000000

30
TableS7-1 Cp2TiS5_S2Cl2  G(1M) = -4944.1822 Eh TransitionState Chrg 0 Mult 1 
Ti       0.108140000     -0.008591000     -0.306458000
Cl       0.858323000      1.900369000      2.814486000
S       -1.510182000     -0.838288000     -1.926102000
S       -2.623591000     -2.463805000     -1.239257000
S       -4.074677000     -1.505895000     -0.036258000
S       -3.060578000     -0.924002000      1.650609000
S       -2.014698000      0.780238000      0.903634000
S       -1.896346000      1.996067000      2.812952000
S       -3.825275000      2.063487000      3.384245000
C        1.839168000     -0.777212000      1.085024000
C        1.963510000     -1.465171000     -0.153709000
C        0.826468000     -2.288706000     -0.314503000
C        0.002072000     -2.112210000      0.822243000
C        0.629861000     -1.185920000      1.687298000
H        0.249696000     -0.796573000      2.621896000
H       -0.943679000     -2.602398000      0.991657000
H        0.613220000     -2.925282000     -1.161831000
H        2.793216000     -1.396949000     -0.842293000
H        2.520916000     -0.054224000      1.508758000
C        1.520116000      1.878032000     -0.426507000
C        0.194801000      2.370039000     -0.476882000
C       -0.400380000      1.910966000     -1.676691000
C        0.563549000      1.137186000     -2.375217000
C        1.749170000      1.125342000     -1.605086000
H        2.676542000      0.647527000     -1.884657000
H        0.420359000      0.650479000     -3.330555000
H       -1.415519000      2.101101000     -1.997833000
H       -0.259210000      2.983526000      0.290062000
H        2.205266000      2.057776000      0.389055000
Cl      -4.886480000      3.593490000      2.356782000

38
TableS7-2 Cp2TiS4(CMe2)_S2Cl2  G(1M) = -4663.8172 Eh TransitionState Chrg 0 Mult 1 
Ti       0.681295591      0.095113473     -0.943900174
Cl       1.527491282      2.535389234      2.153204026
S       -0.910023804     -0.865602212     -2.504594423
S       -2.145917030     -2.275338836     -1.614345949
S       -2.538633726     -0.510932000      0.900390658
S       -1.398711283      1.035478700      0.099738668
S       -1.121091192      2.249907018      2.232223429
S       -2.737403042      1.897751615      3.282202733
C        2.320742096     -0.486897111      0.647628005
C        2.513465282     -1.320832813     -0.488766066
C        1.380914163     -2.159249387     -0.614692575
C        0.490916904     -1.842412720      0.436642469
C        1.070870840     -0.811671205      1.215382781
H        0.637342648     -0.318167582      2.074765604
H       -0.473492574     -2.296770134      0.598596525
H        1.209611296     -2.893540362     -1.389768647
H        3.384063627     -1.335313852     -1.128704236
H        2.985934648      0.275940296      1.025920202
C        2.155712173      1.930693977     -1.162991985
C        0.848585897      2.454243480     -1.280968288
C        0.266230405      1.922820025     -2.458450174
C        1.219621406      1.070757486     -3.072475607
C        2.386241903      1.079560391     -2.273662729
H        3.301670833      0.548795692     -2.490773919
H        1.078351492      0.513195212     -3.988894212
H       -0.735925966      2.113882395     -2.816729884
H        0.397243466      3.138681142     -0.574313801
H        2.832333793      2.160220862     -0.352767689
Cl      -4.392845451      3.277633160      2.984809486
H       -3.351778297      0.495281202     -1.901042737
C       -4.057714493     -0.206676454     -1.452059175
H       -4.763819989      0.356129743     -0.832460228
H       -4.600814147     -0.710043917     -2.258577393
C       -3.350453849     -1.248427718     -0.604584982
C       -4.325289993     -2.278509929     -0.023313437
H       -3.818568887     -3.012083729      0.611743268
H       -4.817308813     -2.810363264     -0.844456798
H       -5.093459455     -1.768641880      0.566935869

42
TableS7-3 (EtCp)2TiS5_S2Cl2  G(1M) = -5101.3034 Eh TransitionState Chrg 0 Mult 1 
Ti       1.101732000      0.529180000     -0.375574000
S       -1.143005000     -0.616770000      0.210274000
S       -0.812678000     -1.887370000      1.888715000
S       -0.170461000     -3.589631000      0.931633000
S        1.830760000     -3.166470000      0.415932000
S        1.601903000     -1.754671000     -1.109072000
C        2.889407000      1.752756000      0.571698000
C        3.173233000      0.397827000      0.877515000
C        2.115051000     -0.063447000      1.710260000
C        1.211179000      0.998730000      1.931922000
C        1.680862000      2.123472000      1.219477000
H        1.179748000      3.078770000      1.188201000
H        0.288996000      0.975351000      2.496352000
H        2.030866000     -1.065293000      2.105295000
H        3.503184000      2.405759000     -0.032434000
C        1.876150000      1.780818000     -2.249214000
C        0.785588000      2.518930000     -1.705702000
C       -0.371880000      1.710230000     -1.847107000
C       -0.003748000      0.502845000     -2.493283000
C        1.389372000      0.552585000     -2.749277000
H        1.974694000     -0.206199000     -3.250653000
H       -0.662502000     -0.320102000     -2.737407000
H       -1.356650000      1.985154000     -1.489559000
H        2.898970000      2.126460000     -2.317496000
C        0.813576000      3.950064000     -1.274712000
H        0.065458000      4.103185000     -0.488953000
H        1.800679000      4.198577000     -0.865147000
C        4.404832000     -0.371784000      0.509635000
H        5.141163000     -0.202505000      1.309215000
H        4.177556000     -1.443013000      0.532065000
C        5.021013000      0.007583000     -0.834740000
H        4.315704000     -0.183727000     -1.649991000
H        5.309044000      1.063640000     -0.864577000
H        5.921895000     -0.583092000     -1.023247000
C        0.510147000      4.870548000     -2.467113000
H        1.238191000      4.733695000     -3.273769000
H       -0.485920000      4.663201000     -2.869791000
H        0.537220000      5.918041000     -2.152553000
Cl      -1.529151000      2.792843000      1.196949000
S       -2.976471000      0.479991000      0.849211000
S       -4.286768000     -1.055939000      1.021281000
Cl      -5.073801000     -1.598644000     -0.876221000

48
TableS7-4 (nPrCp)2TiS5_S2Cl2  G(1M) = -5179.8587 Eh TransitionState Chrg 0 Mult 1 
Ti       1.111667000      0.547125000     -0.361670000
S       -1.135013000     -0.617036000      0.205426000
S       -0.811144000     -1.878139000      1.893330000
S       -0.163215000     -3.585181000      0.949630000
S        1.838665000     -3.155921000      0.438078000
S        1.610189000     -1.745222000     -1.087071000
C        2.904056000      1.765896000      0.590010000
C        3.182447000      0.409461000      0.894519000
C        2.120526000     -0.048867000      1.724368000
C        1.219418000      1.015593000      1.944490000
C        1.694721000      2.139622000      1.234016000
H        1.197812000      3.096983000      1.200701000
H        0.295142000      0.993391000      2.505460000
H        2.031915000     -1.050973000      2.117801000
H        3.521736000      2.417807000     -0.011308000
C        1.903941000      1.792858000     -2.232199000
C        0.805552000      2.529201000     -1.702105000
C       -0.348156000      1.716536000     -1.854889000
C        0.030730000      0.508212000     -2.492238000
C        1.426806000      0.561172000     -2.732537000
H        2.020154000     -0.197666000     -3.224198000
H       -0.622954000     -0.317371000     -2.741097000
H       -1.337617000      1.988737000     -1.508849000
H        2.926281000      2.141506000     -2.290233000
C        0.823914000      3.958315000     -1.270657000
H        0.081845000      4.106900000     -0.477055000
H        1.813466000      4.221191000     -0.872968000
C        4.407642000     -0.366955000      0.524192000
H        5.157255000     -0.193497000      1.311824000
H        4.178517000     -1.438680000      0.558923000
C        5.020004000     -0.014348000     -0.831641000
H        4.258897000     -0.155297000     -1.609949000
H        5.302476000      1.046746000     -0.847717000
C        0.496138000      4.888562000     -2.452317000
H        1.216832000      4.720933000     -3.264012000
H       -0.490580000      4.618800000     -2.849286000
Cl      -1.514394000      2.779496000      1.173341000
S       -2.977528000      0.467026000      0.819706000
S       -4.282609000     -1.076990000      0.968375000
Cl      -5.030969000     -1.614885000     -0.945085000
C        0.505295000      6.355092000     -2.031155000
H       -0.226826000      6.536333000     -1.237077000
H        1.490063000      6.650843000     -1.651904000
H        0.259969000      7.009717000     -2.873053000
C        6.241781000     -0.873742000     -1.144973000
H        7.019773000     -0.747751000     -0.383789000
H        5.972729000     -1.935307000     -1.175321000
H        6.675792000     -0.610613000     -2.114225000

48
TableS7-5 (iPrCp)2TiS5_S2Cl2  G(1M) = -5179.8564 Eh TransitionState Chrg 0 Mult 1 
Ti       1.155173000      0.795432000      0.057391000
S       -1.080583000     -0.460449000      0.339836000
S       -0.708510000     -2.228323000      1.481459000
S       -0.241445000     -3.515072000     -0.055507000
S        1.728880000     -2.975230000     -0.581176000
S        1.472748000     -1.109790000     -1.489676000
C        3.170977000      1.500909000      1.113986000
C        3.349968000      0.114777000      0.889062000
C        2.347426000     -0.554175000      1.650324000
C        1.581449000      0.403999000      2.343515000
C        2.079378000      1.683279000      2.003696000
H        1.672984000      2.615679000      2.366696000
H        0.725466000      0.226650000      2.979456000
H        2.209517000     -1.625098000      1.686043000
H        3.770997000      2.293538000      0.688060000
C       -0.216779000      2.675396000     -0.653000000
C       -0.297976000      1.773556000     -1.749863000
C        1.025835000      1.600797000     -2.238869000
C        1.904183000      2.398779000     -1.466508000
C        1.125569000      3.073374000     -0.486620000
H        1.482790000      3.771247000      0.256460000
H        2.968437000      2.498257000     -1.627137000
H        1.312426000      0.992460000     -3.086496000
H       -1.039342000      2.984433000     -0.020907000
C       -1.588929000      1.323431000     -2.381532000
H       -2.301990000      1.087045000     -1.580045000
C        4.488811000     -0.548818000      0.165821000
H        4.138921000     -1.530613000     -0.177958000
C        4.985173000      0.238190000     -1.046050000
H        4.191795000      0.354999000     -1.790402000
H        5.349071000      1.230797000     -0.755347000
H        5.819213000     -0.287440000     -1.521342000
C       -1.456422000      0.105172000     -3.291514000
H       -0.791504000      0.314588000     -4.137957000
H       -1.068030000     -0.764607000     -2.756403000
H       -2.437943000     -0.155787000     -3.698622000
Cl      -1.031684000      2.311720000      2.492097000
S       -2.780855000      0.458140000      1.372389000
S       -4.249848000     -0.876035000      0.898421000
Cl      -4.951416000     -0.479241000     -1.064661000
C       -2.173515000      2.519095000     -3.158715000
H       -1.503124000      2.812094000     -3.974797000
H       -3.141036000      2.242754000     -3.590130000
H       -2.321975000      3.386155000     -2.508263000
C        5.629400000     -0.782171000      1.172781000
H        5.286124000     -1.366291000      2.032041000
H        6.453149000     -1.322272000      0.694291000
H        6.016104000      0.173182000      1.545217000

54
TableS7-6 (nBuCp)2TiS5_S2Cl2  G(1M) = -5258.4114 Eh TransitionState Chrg 0 Mult 1 
Ti       1.111577000      0.550051000     -0.353520000
S       -1.133043000     -0.627786000      0.204597000
S       -0.808754000     -1.882131000      1.898191000
S       -0.153450000     -3.590551000      0.962575000
S        1.847709000     -3.153912000      0.452594000
S        1.616184000     -1.745316000     -1.073544000
C        2.900943000      1.774720000      0.599462000
C        3.182772000      0.418742000      0.903039000
C        2.121839000     -0.042961000      1.732613000
C        1.217347000      1.018765000      1.952286000
C        1.690091000      2.144724000      1.242471000
H        1.190614000      3.100729000      1.208485000
H        0.292516000      0.993093000      2.512174000
H        2.035563000     -1.045606000      2.125282000
H        3.517233000      2.428259000     -0.001539000
C        1.912693000      1.791799000     -2.223960000
C        0.810810000      2.528442000     -1.701153000
C       -0.341463000      1.714213000     -1.857848000
C        0.041848000      0.504388000     -2.489675000
C        1.439321000      0.558166000     -2.723087000
H        2.035944000     -0.201198000     -3.209941000
H       -0.609847000     -0.322358000     -2.739974000
H       -1.332887000      1.985829000     -1.517200000
H        2.935019000      2.141111000     -2.278217000
C        0.826400000      3.958234000     -1.271408000
H        0.080245000      4.106510000     -0.481696000
H        1.813906000      4.220934000     -0.868747000
C        4.409614000     -0.353883000      0.529595000
H        5.162108000     -0.174976000      1.313102000
H        4.183915000     -1.426119000      0.568267000
C        5.010363000     -0.001227000     -0.830677000
H        4.242933000     -0.138593000     -1.604886000
H        5.298521000      1.059507000     -0.850989000
C        0.504748000      4.885641000     -2.455933000
H        1.229220000      4.719674000     -3.266223000
H       -0.481227000      4.618055000     -2.859372000
Cl      -1.516091000      2.764172000      1.159864000
S       -2.981359000      0.448094000      0.807766000
S       -4.281732000     -1.101088000      0.948861000
Cl      -5.014034000     -1.639439000     -0.970296000
C        0.509308000      6.358000000     -2.049288000
H       -0.212345000      6.506259000     -1.235122000
H        1.495151000      6.617841000     -1.639019000
C        6.227914000     -0.858046000     -1.172129000
H        6.989898000     -0.736968000     -0.389953000
H        5.934948000     -1.916645000     -1.156627000
C        0.174923000      7.285997000     -3.214686000
H        0.898490000      7.172473000     -4.029963000
H       -0.819051000      7.064850000     -3.619004000
H        0.182804000      8.335359000     -2.903802000
C        6.824374000     -0.508790000     -2.533257000
H        7.691593000     -1.135326000     -2.762981000
H        6.088211000     -0.652430000     -3.332400000
H        7.150447000      0.537052000     -2.564383000

49
TableS7-7 Cp2Ti(SArCl)2_S2Cl2  G(1M) = -5131.8530 Eh TransitionState Chrg 0 Mult 1 
Ti       1.384754000     -0.451391000     -0.879276000
S        0.122629000      1.223990000     -2.035626000
S       -0.603373000     -0.766165000      0.685660000
C        2.240568000     -2.554338000     -1.568949000
C        2.534451000     -1.622424000     -2.600026000
C        1.311429000     -1.193102000     -3.161935000
C        0.258745000     -1.833373000     -2.462160000
C        0.840871000     -2.683522000     -1.487810000
H        0.334582000     -3.314435000     -0.773617000
H       -0.798941000     -1.690270000     -2.636843000
H        1.199556000     -0.482804000     -3.968687000
H        2.938046000     -3.085307000     -0.937977000
C        3.596212000      0.299515000     -0.535279000
C        3.330114000     -0.664221000      0.475398000
C        2.323360000     -0.143401000      1.311066000
C        1.953195000      1.133606000      0.818624000
C        2.752749000      1.413143000     -0.314171000
H        2.710546000      2.311883000     -0.912768000
H        1.196318000      1.783144000      1.234289000
H        1.915705000     -0.649824000      2.175271000
H        3.798215000     -1.628717000      0.608513000
H        4.337384000      0.216149000     -1.317200000
C       -2.002801000     -1.496797000     -0.152374000
C       -2.246954000     -2.871723000     -0.169216000
C       -2.893043000     -0.626995000     -0.789407000
H       -1.582747000     -3.557745000      0.345573000
H       -2.711691000      0.442981000     -0.780403000
C       -3.360084000     -3.374795000     -0.832284000
C       -3.999677000     -1.125889000     -1.463068000
H       -3.553057000     -4.442043000     -0.844268000
H       -4.686192000     -0.452988000     -1.965243000
C       -4.223318000     -2.498702000     -1.479575000
C       -0.001849000      2.792714000     -1.196674000
C        0.585022000      3.923362000     -1.775825000
C       -0.750794000      2.943334000     -0.024900000
H        1.148332000      3.823234000     -2.699318000
H       -1.216015000      2.077127000      0.436318000
C        0.447834000      5.175057000     -1.187879000
C       -0.899142000      4.191978000      0.566944000
H        0.907736000      6.048792000     -1.637123000
H       -1.481027000      4.304335000      1.475696000
C       -0.293681000      5.298511000     -0.018228000
H        3.519125000     -1.320196000     -2.926957000
S       -0.163587000     -2.392639000      2.446730000
Cl       1.928085000     -3.791615000      1.673640000
S       -1.777586000     -2.559958000      3.568732000
Cl      -1.855642000     -1.209372000      5.249382000
Cl      -0.472691000      6.872607000      0.725451000
Cl      -5.619107000     -3.131060000     -2.321575000

49
TableS7-8 Cp2Ti(SarF)2_S2Cl2  G(1M) = -4411.1630 Eh TransitionState Chrg 0 Mult 1 
Ti       1.386058000     -0.450705000     -0.877323000
S        0.127727000      1.224042000     -2.036879000
S       -0.602610000     -0.766927000      0.683953000
C        2.244183000     -2.554548000     -1.564485000
C        2.537713000     -1.623460000     -2.596332000
C        1.314549000     -1.195306000     -3.158907000
C        0.262142000     -1.835365000     -2.458661000
C        0.844570000     -2.684209000     -1.483286000
H        0.338430000     -3.314669000     -0.768641000
H       -0.795599000     -1.691833000     -2.632384000
H        1.202414000     -0.485583000     -3.966099000
H        2.941881000     -3.084262000     -0.932669000
C        3.597391000      0.299720000     -0.530077000
C        3.329622000     -0.662568000      0.481479000
C        2.321362000     -0.140587000      1.314607000
C        1.952134000      1.135722000      0.819763000
C        2.753403000      1.413638000     -0.312198000
H        2.711328000      2.311221000     -0.912531000
H        1.194075000      1.785493000      1.232757000
H        1.912217000     -0.645364000      2.179059000
H        3.797233000     -1.627054000      0.616525000
H        4.339479000      0.214863000     -1.310974000
C       -2.005199000     -1.493946000     -0.153033000
C       -2.247922000     -2.869806000     -0.175972000
C       -2.897555000     -0.618713000     -0.781196000
H       -1.580061000     -3.556504000      0.332882000
H       -2.713257000      0.450639000     -0.765700000
C       -3.364113000     -3.370420000     -0.836405000
C       -4.007819000     -1.112831000     -1.453121000
H       -3.571653000     -4.434951000     -0.861436000
H       -4.706166000     -0.450069000     -1.952982000
C       -4.219625000     -2.482689000     -1.467606000
C        0.000775000      2.795107000     -1.200279000
C        0.584295000      3.925391000     -1.784936000
C       -0.747959000      2.944520000     -0.027521000
H        1.146410000      3.821476000     -2.708658000
H       -1.208185000      2.076188000      0.434546000
C        0.443915000      5.179255000     -1.201067000
C       -0.900616000      4.194356000      0.562003000
H        0.893641000      6.063066000     -1.641420000
H       -1.478940000      4.323625000      1.471082000
C       -0.297373000      5.289267000     -0.035668000
H        3.522289000     -1.320632000     -2.923033000
S       -0.153670000     -2.403106000      2.437753000
Cl       1.942835000     -3.801045000      1.684408000
S       -1.768171000     -2.595816000      3.553184000
Cl      -1.864438000     -1.263738000      5.250247000
F       -5.299000000     -2.965887000     -2.112686000
F       -0.439926000      6.503715000      0.533280000

49
TableS7-9 Cp2Ti(SPh)2_S2Cl2  G(1M) = -4212.6534 Eh TransitionState Chrg 0 Mult 1 
Ti       1.376509000     -0.445721000     -0.876694000
S        0.112973000      1.223492000     -2.032740000
S       -0.608894000     -0.770252000      0.691931000
C        2.244376000     -2.546002000     -1.563969000
C        2.522815000     -1.615490000     -2.600690000
C        1.291933000     -1.199268000     -3.155688000
C        0.249980000     -1.844502000     -2.445341000
C        0.846517000     -2.685770000     -1.471459000
H        0.349361000     -3.317147000     -0.751154000
H       -0.810421000     -1.709438000     -2.610024000
H        1.168385000     -0.492469000     -3.963737000
H        2.950894000     -3.068059000     -0.935512000
C        3.591645000      0.294050000     -0.528245000
C        3.312841000     -0.654576000      0.493134000
C        2.304861000     -0.115057000      1.315730000
C        1.945693000      1.157135000      0.804013000
C        2.754001000      1.416002000     -0.327731000
H        2.719022000      2.306574000     -0.938920000
H        1.187949000      1.816248000      1.202836000
H        1.889401000     -0.605482000      2.185422000
H        3.771186000     -1.621612000      0.641900000
H        4.336448000      0.194309000     -1.304767000
C       -2.010060000     -1.501605000     -0.149921000
C       -2.249892000     -2.877047000     -0.172140000
C       -2.897759000     -0.625343000     -0.781721000
H       -1.582403000     -3.561732000      0.339878000
H       -2.711951000      0.443834000     -0.763955000
C       -3.365923000     -3.368648000     -0.841911000
C       -4.002754000     -1.130625000     -1.456315000
H       -3.547967000     -4.439187000     -0.853498000
H       -4.682973000     -0.444543000     -1.952220000
C       -4.240294000     -2.502087000     -1.489911000
H       -5.107849000     -2.892854000     -2.012947000
C       -0.003885000      2.798077000     -1.198757000
C        0.610583000      3.917713000     -1.770544000
C       -0.770243000      2.954408000     -0.039010000
H        1.185771000      3.803803000     -2.685399000
H       -1.251838000      2.090787000      0.410319000
C        0.476115000      5.168388000     -1.176690000
C       -0.905234000      4.209797000      0.544423000
H        0.961663000      6.029420000     -1.627122000
H       -1.502976000      4.317896000      1.445079000
C       -0.280039000      5.319469000     -0.017722000
H       -0.385826000      6.297352000      0.442102000
H        3.502323000     -1.305772000     -2.936079000
S       -0.128857000     -2.413178000      2.421356000
Cl       1.990771000     -3.801129000      1.689324000
S       -1.736615000     -2.624727000      3.544469000
Cl      -1.833374000     -1.289870000      5.241114000

57
TableS7-10 Cp2Ti(SArOMe)2_S2Cl2  G(1M) = -4441.6266 Eh TransitionState Chrg 0 Mult 1 
Ti       1.411986000     -0.464766000     -0.867763000
S        0.162496000      1.194865000     -2.053220000
S       -0.572955000     -0.773733000      0.696072000
C        2.279151000     -2.576605000     -1.527132000
C        2.562831000     -1.659486000     -2.573900000
C        1.334677000     -1.245976000     -3.137017000
C        0.288909000     -1.880413000     -2.422346000
C        0.880595000     -2.711248000     -1.436660000
H        0.380185000     -3.332439000     -0.709905000
H       -0.770708000     -1.741735000     -2.588961000
H        1.214978000     -0.547812000     -3.953076000
H        2.982172000     -3.092231000     -0.889442000
C        3.624198000      0.285619000     -0.523846000
C        3.350774000     -0.657475000      0.504071000
C        2.340323000     -0.117924000      1.323366000
C        1.976068000      1.150043000      0.804255000
C        2.781606000      1.405264000     -0.329937000
H        2.739593000      2.290959000     -0.947792000
H        1.216860000      1.808767000      1.200533000
H        1.927040000     -0.604374000      2.196357000
H        3.813599000     -1.621574000      0.657969000
H        4.367511000      0.183319000     -1.301520000
C       -1.981282000     -1.490105000     -0.134939000
C       -2.233847000     -2.859655000     -0.177041000
C       -2.881523000     -0.608532000     -0.749812000
H       -1.567321000     -3.558110000      0.317349000
H       -2.697386000      0.460945000     -0.725232000
C       -3.357343000     -3.354148000     -0.833941000
C       -3.990856000     -1.093706000     -1.415434000
H       -3.527773000     -4.424186000     -0.840973000
H       -4.687757000     -0.418937000     -1.902013000
C       -4.238371000     -2.471376000     -1.462384000
C        0.025105000      2.773232000     -1.235587000
C        0.588007000      3.903859000     -1.829525000
C       -0.716494000      2.935214000     -0.056480000
H        1.145602000      3.799430000     -2.756394000
H       -1.167369000      2.069742000      0.420518000
C        0.441282000      5.166829000     -1.260707000
C       -0.874984000      4.185598000      0.513618000
H        0.896529000      6.020044000     -1.749947000
H       -1.450251000      4.314398000      1.425241000
C       -0.294018000      5.311295000     -0.081910000
H        3.544240000     -1.354962000     -2.908607000
S       -0.085380000     -2.433266000      2.417593000
Cl       2.050436000     -3.822675000      1.746191000
S       -1.708475000     -2.706071000      3.499588000
Cl      -1.877276000     -1.419163000      5.233640000
O       -5.357885000     -2.844253000     -2.134240000
C       -5.660363000     -4.236862000     -2.199655000
H       -4.865726000     -4.793040000     -2.713932000
H       -5.816760000     -4.657221000     -1.197690000
H       -6.585299000     -4.312372000     -2.772950000
O       -0.506617000      6.491992000      0.558891000
C        0.061776000      7.667516000     -0.011797000
H        1.156999000      7.600388000     -0.055804000
H       -0.336588000      7.855340000     -1.017749000
H       -0.224062000      8.486856000      0.649365000

42
TableS7-11 Cp2TiS5_MorphNSCl  G(1M) = -4372.8478 Eh TransitionState Chrg 0 Mult 1 
Ti       0.977640000     -0.568560000     -1.082009000
Cl       2.945716000      0.440042000      2.026032000
S       -1.061222000     -0.870422000     -2.388253000
S       -2.197852000     -2.493213000     -1.724557000
S       -3.153464000     -1.716342000     -0.015585000
S       -1.708828000     -1.611903000      1.453360000
S       -0.631844000      0.136704000      0.802106000
C        2.867904000     -1.796206000     -0.398836000
C        2.565303000     -2.201102000     -1.728396000
C        1.311174000     -2.851430000     -1.714647000
C        0.838417000     -2.847378000     -0.380366000
C        1.801465000     -2.202312000      0.430700000
H        1.739193000     -1.985190000      1.488599000
H       -0.097677000     -3.266393000     -0.046854000
H        0.794506000     -3.260870000     -2.571152000
H        3.192633000     -2.062907000     -2.597304000
H        3.735494000     -1.255597000     -0.049241000
C        2.619957000      1.125376000     -1.209445000
C        1.432082000      1.751835000     -0.767502000
C        0.476902000      1.671729000     -1.810171000
C        1.080202000      0.999693000     -2.905337000
C        2.403545000      0.668209000     -2.533412000
H        3.128926000      0.174852000     -3.163617000
H        0.614308000      0.785410000     -3.857798000
H       -0.542233000      2.032063000     -1.774572000
H        1.304616000      2.181832000      0.217500000
H        3.506892000      1.020225000     -0.601078000
S        0.187153000      0.984110000      2.708113000
N       -1.122190000      1.705905000      3.444150000
C       -2.262487000      3.765723000      4.087965000
C       -1.682490000      2.959478000      2.929900000
C       -2.082063000      0.939504000      4.249870000
C       -2.631353000      1.834807000      5.354813000
H       -2.778391000      4.653601000      3.708964000
H       -3.416722000      1.311699000      5.909373000
O       -3.226905000      3.009407000      4.811813000
H       -1.448120000      4.084744000      4.760651000
H       -1.821001000      2.107754000      6.052119000
H       -1.572203000      0.067202000      4.672079000
H       -2.911804000      0.591312000      3.614184000
H       -2.476930000      2.739551000      2.196860000
H       -0.887252000      3.522909000      2.430127000

43
TableS7-12 Cp2TiS5_PhthNSCl G(1M) = -4598.1423 Eh TransitionState Chrg 0 Mult 1 
Ti       0.886714000     -0.747745000     -1.327617000
Cl       2.247343000      0.836477000      2.444445000
S       -0.592238000     -1.610757000     -3.023346000
S       -1.479571000     -3.398138000     -2.388173000
S       -2.958658000     -2.718589000     -1.053348000
S       -2.020044000     -2.259062000      0.721117000
S       -1.159814000     -0.341458000      0.142446000
C        2.804909000     -1.376390000     -0.104117000
C        2.900866000     -1.954244000     -1.402525000
C        1.869552000     -2.913429000     -1.533188000
C        1.126602000     -2.914277000     -0.332273000
C        1.708219000     -1.968956000      0.551017000
H        1.386177000     -1.711469000      1.551667000
H        0.268988000     -3.534735000     -0.124819000
H        1.671880000     -3.520374000     -2.405356000
H        3.646818000     -1.730845000     -2.152511000
H        3.423349000     -0.601350000      0.329169000
C        1.794472000      1.416667000     -1.001696000
C        0.431122000      1.621228000     -1.331388000
C        0.220249000      1.160649000     -2.653663000
C        1.456780000      0.673946000     -3.151589000
C        2.427871000      0.851237000     -2.134848000
H        3.477010000      0.605768000     -2.210004000
H        1.625826000      0.252393000     -4.133918000
H       -0.719063000      1.184573000     -3.188225000
H       -0.304631000      2.093304000     -0.690834000
H        2.240759000      1.624248000     -0.033137000
S       -0.477729000      0.650650000      1.939874000
N       -1.974128000      1.382005000      2.426607000
C       -2.480745000      2.577374000      1.848833000
O       -1.997935000      3.159591000      0.906376000
O       -2.672061000     -0.133609000      4.074100000
C       -2.826702000      0.891763000      3.462178000
C       -3.908156000      1.903093000      3.577099000
C       -3.704660000      2.897997000      2.622542000
C       -4.575575000      3.966382000      2.492290000
H       -4.407623000      4.734547000      1.743864000
C       -5.666573000      4.011171000      3.361109000
H       -6.371365000      4.834554000      3.294119000
C       -5.870647000      3.013116000      4.318531000
H       -6.730751000      3.078370000      4.978197000
C       -4.990206000      1.937175000      4.439592000
H       -5.138884000      1.154991000      5.177508000

35
TableS7-13 Cp2TiS5_AcSSCl  G(1M) = -4637.1903 Eh TransitionState Chrg 0 Mult 1 
Ti      -0.141803000     -0.066673000     -0.321178000
Cl       1.178697000      1.754340000      3.337192000
S       -1.638705000     -1.014850000     -1.953357000
S       -2.542304000     -2.752277000     -1.213345000
S       -4.009090000     -1.975633000      0.082760000
S       -3.048746000     -1.402468000      1.810906000
S       -2.187929000      0.470399000      1.118633000
S       -1.502531000      1.511988000      2.894452000
S       -3.335893000      2.321091000      3.614111000
C        1.766033000     -0.640586000      0.944759000
C        1.860336000     -1.300706000     -0.313572000
C        0.817484000     -2.253141000     -0.388432000
C        0.070417000     -2.169802000      0.806878000
C        0.659117000     -1.177051000      1.631030000
H        0.333168000     -0.852228000      2.610374000
H       -0.794916000     -2.766294000      1.048744000
H        0.615098000     -2.911230000     -1.221607000
H        2.613680000     -1.136543000     -1.071153000
H        2.395464000      0.150664000      1.329206000
C        0.841244000      2.080711000     -0.163065000
C       -0.529575000      2.306804000     -0.439859000
C       -0.814696000      1.780033000     -1.723203000
C        0.384210000      1.233093000     -2.250166000
C        1.406226000      1.435325000     -1.290244000
H        2.443938000      1.157241000     -1.401250000
H        0.496728000      0.755664000     -3.214805000
H       -1.778424000      1.797953000     -2.212723000
H       -1.224217000      2.828327000      0.207612000
H        1.334887000      2.337182000      0.768550000
C       -3.572305000      3.733268000      2.461450000
O       -2.927854000      3.880552000      1.456777000
C       -4.654169000      4.669551000      2.928020000
H       -4.200925000      5.392643000      3.616262000
H       -5.063041000      5.206858000      2.069535000
H       -5.445521000      4.142937000      3.468168000

41
TableS7-14 Cp2TiS5_ArNO2SCl  G(1M) = -4521.8376 Eh TransitionState Chrg 0 Mult 1 
Ti       0.008223000     -0.023272000     -0.358184000
Cl       0.789236000      1.360179000      3.458569000
S       -1.223875000     -0.585613000     -2.351913000
S       -2.234888000     -2.417449000     -2.208373000
S       -3.980158000     -1.825034000     -1.190969000
S       -3.449807000     -1.597658000      0.768809000
S       -2.378926000      0.365183000      0.692490000
S       -2.085186000      0.863985000      2.674758000
C        1.638558000     -0.921573000      1.097729000
C        1.920791000     -1.390238000     -0.215790000
C        0.856554000     -2.229641000     -0.621460000
C       -0.090242000     -2.264507000      0.427720000
C        0.398086000     -1.461137000      1.490483000
H       -0.079338000     -1.253885000      2.439362000
H       -1.020308000     -2.811922000      0.415822000
H        0.772632000     -2.737011000     -1.572083000
H        2.808935000     -1.178047000     -0.794036000
H        2.224949000     -0.252092000      1.712557000
C        1.245698000      1.919038000      0.191240000
C       -0.097261000      2.327646000      0.033093000
C       -0.468474000      2.125396000     -1.320391000
C        0.655822000      1.594163000     -2.004925000
C        1.710318000      1.466843000     -1.069677000
H        2.707863000      1.114748000     -1.289227000
H        0.701861000      1.339608000     -3.055325000
H       -1.436695000      2.330639000     -1.756807000
H       -0.709638000      2.726075000      0.831400000
H        1.770534000      1.946168000      1.138452000
C       -3.666783000      1.547173000      3.184156000
C       -3.652078000      2.060871000      4.488469000
C       -4.826067000      1.607268000      2.409235000
C       -4.798040000      2.632798000      5.015371000
C       -5.973700000      2.179895000      2.937606000
C       -5.945657000      2.683630000      4.231805000
H       -2.742541000      2.019572000      5.082668000
H       -4.844452000      1.208404000      1.400927000
H       -4.811085000      3.039964000      6.019372000
H       -6.888704000      2.236181000      2.359749000
N       -7.167254000      3.288318000      4.788983000
O       -7.113023000      3.721600000      5.933456000
O       -8.161025000      3.320199000      4.072293000

39
TableS7-15 Cp2TiS5_ArClSCl  G(1M) = -4776.9269 Eh TransitionState Chrg 0 Mult 1 
Ti      -0.076071000     -0.083900000     -0.375985000
Cl       1.038095000      1.877529000      3.299918000
S       -1.364067000     -1.048094000     -2.166752000
S       -2.276100000     -2.842059000     -1.583155000
S       -3.941867000     -2.138492000     -0.507163000
S       -3.247191000     -1.564730000      1.336523000
S       -2.328392000      0.367615000      0.830018000
S       -1.828069000      1.235185000      2.699388000
C        1.728032000     -0.614609000      1.057139000
C        1.933281000     -1.290008000     -0.179125000
C        0.907620000     -2.253130000     -0.329444000
C        0.057536000     -2.157479000      0.794142000
C        0.568645000     -1.147999000      1.651899000
H        0.161283000     -0.806477000      2.594746000
H       -0.824516000     -2.754840000      0.965621000
H        0.784336000     -2.925521000     -1.166549000
H        2.747348000     -1.129217000     -0.872134000
H        2.309143000      0.189715000      1.489937000
C        0.892254000      2.064127000     -0.126161000
C       -0.462835000      2.279950000     -0.471817000
C       -0.680601000      1.781160000     -1.779578000
C        0.549922000      1.255691000     -2.252937000
C        1.517152000      1.441543000     -1.234944000
H        2.560733000      1.169487000     -1.296559000
H        0.717442000      0.800871000     -3.220364000
H       -1.617286000      1.796466000     -2.319405000
H       -1.189778000      2.771790000      0.159929000
H        1.324137000      2.304654000      0.842577000
C       -3.461083000      1.758695000      3.240010000
C       -4.142752000      1.001062000      4.194603000
C       -4.012054000      2.953653000      2.771564000
C       -5.377109000      1.424946000      4.670653000
C       -5.246970000      3.382003000      3.236612000
C       -5.917446000      2.609725000      4.181945000
H       -3.704013000      0.080950000      4.568314000
H       -3.469335000      3.552000000      2.046031000
H       -5.915407000      0.843978000      5.411497000
H       -5.684353000      4.308184000      2.880091000
Cl      -7.471686000      3.147067000      4.773050000

39
TableS7-16 Cp2TiS5_ArBrSCl  G(1M) = -6890.8853 Eh TransitionState Chrg 0 Mult 1 
Ti      -0.076871000     -0.083120000     -0.376037000
Cl       1.036031000      1.873989000      3.303902000
S       -1.364705000     -1.044675000     -2.168068000
S       -2.278141000     -2.838643000     -1.586469000
S       -3.943894000     -2.134885000     -0.510620000
S       -3.249913000     -1.563758000      1.334094000
S       -2.329430000      0.368656000      0.829769000
S       -1.827013000      1.233956000      2.699087000
C        1.726107000     -0.616203000      1.057654000
C        1.931638000     -1.290452000     -0.179199000
C        0.905558000     -2.252909000     -0.331010000
C        0.054942000     -2.157947000      0.792218000
C        0.566148000     -1.149609000      1.651260000
H        0.158559000     -0.809028000      2.594342000
H       -0.827498000     -2.755028000      0.962680000
H        0.782386000     -2.924412000     -1.168845000
H        2.746147000     -1.129392000     -0.871627000
H        2.307457000      0.187370000      1.491530000
C        0.891379000      2.064560000     -0.122942000
C       -0.463061000      2.280945000     -0.470840000
C       -0.678666000      1.783127000     -1.779317000
C        0.552551000      1.257680000     -2.250883000
C        1.518064000      1.442663000     -1.231096000
H        2.561700000      1.170461000     -1.291073000
H        0.721625000      0.803474000     -3.218329000
H       -1.614370000      1.799231000     -2.320816000
H       -1.190985000      2.772723000      0.159807000
H        1.321787000      2.304208000      0.846680000
C       -3.460679000      1.757947000      3.239955000
C       -4.136896000      1.005789000      4.202274000
C       -4.016239000      2.947288000      2.763486000
C       -5.371701000      1.430150000      4.679069000
C       -5.251817000      3.375750000      3.228732000
C       -5.915847000      2.608773000      4.181904000
H       -3.694734000      0.089709000      4.582016000
H       -3.477731000      3.541824000      2.031607000
H       -5.903456000      0.851252000      5.426067000
H       -5.690388000      4.298024000      2.863985000
Br      -7.610609000      3.195449000      4.827324000

39
TableS7-17 Cp2TiS5_ArFSCl  G(1M) = -4416.5828 Eh TransitionState Chrg 0 Mult 1 
Ti      -0.073914000     -0.085840000     -0.373696000
Cl       1.043777000      1.889985000      3.284565000
S       -1.363656000     -1.059038000     -2.159457000
S       -2.269392000     -2.853989000     -1.569824000
S       -3.935368000     -2.152519000     -0.492618000
S       -3.237745000     -1.569634000      1.347185000
S       -2.325642000      0.363071000      0.833486000
S       -1.835788000      1.237864000      2.703427000
C        1.734946000     -0.608330000      1.056254000
C        1.938860000     -1.287211000     -0.178273000
C        0.914803000     -2.252779000     -0.323364000
C        0.067032000     -2.155374000      0.801892000
C        0.577945000     -1.142178000      1.655353000
H        0.171637000     -0.797660000      2.597592000
H       -0.813495000     -2.753923000      0.977016000
H        0.790886000     -2.927931000     -1.158145000
H        2.751108000     -1.126917000     -0.873514000
H        2.315187000      0.198565000      1.485372000
C        0.896724000      2.062609000     -0.136952000
C       -0.461583000      2.277375000     -0.469999000
C       -0.691471000      1.776368000     -1.774909000
C        0.534765000      1.250667000     -2.259047000
C        1.511390000      1.438088000     -1.250384000
H        2.554390000      1.166082000     -1.321462000
H        0.693486000      0.794527000     -3.227325000
H       -1.633351000      1.789515000     -2.305704000
H       -1.182629000      2.769019000      0.168695000
H        1.336754000      2.305615000      0.827387000
C       -3.467397000      1.760747000      3.240778000
C       -4.168336000      0.983196000      4.166911000
C       -3.998261000      2.975840000      2.798119000
C       -5.403457000      1.406976000      4.640443000
C       -5.233093000      3.406923000      3.261044000
C       -5.910565000      2.609598000      4.172983000
H       -3.741534000      0.049139000      4.518942000
H       -3.437712000      3.585256000      2.095853000
H       -5.969631000      0.824191000      5.359151000
H       -5.668962000      4.345816000      2.936515000
F       -7.107397000      3.025139000      4.626402000

39
TableS7-18 Cp2TiS5_PhSCl  G(1M) = -4317.3280 Eh TransitionState Chrg 0 Mult 1 
Ti      -0.080023000     -0.084457000     -0.377031000
Cl       1.053945000      1.866339000      3.308770000
S       -1.361207000     -1.046832000     -2.173615000
S       -2.270189000     -2.844190000     -1.595862000
S       -3.939281000     -2.146882000     -0.519525000
S       -3.251411000     -1.579738000      1.327866000
S       -2.333020000      0.359220000      0.832119000
S       -1.829727000      1.216986000      2.697676000
C        1.726633000     -0.614770000      1.053147000
C        1.931028000     -1.287751000     -0.184623000
C        0.906779000     -2.252412000     -0.334898000
C        0.058050000     -2.159789000      0.789917000
C        0.568899000     -1.150830000      1.648576000
H        0.162576000     -0.811135000      2.592548000
H       -0.823260000     -2.758303000      0.961428000
H        0.783260000     -2.923497000     -1.172994000
H        2.743189000     -1.123836000     -0.879216000
H        2.305936000      0.190592000      1.486759000
C        0.870989000      2.069859000     -0.112963000
C       -0.481076000      2.277665000     -0.475731000
C       -0.679486000      1.778560000     -1.786299000
C        0.559936000      1.260484000     -2.244504000
C        1.513280000      1.452194000     -1.214492000
H        2.559072000      1.185916000     -1.262629000
H        0.741883000      0.806589000     -3.209772000
H       -1.609414000      1.789344000     -2.337744000
H       -1.219438000      2.764813000      0.146298000
H        1.290190000      2.309150000      0.862241000
C       -3.461235000      1.752436000      3.239706000
C       -4.135742000      1.003105000      4.205483000
C       -4.007905000      2.943322000      2.756880000
C       -5.367209000      1.444157000      4.678456000
C       -5.241183000      3.372563000      3.230250000
C       -5.920579000      2.623966000      4.189597000
H       -3.692171000      0.086710000      4.583040000
H       -3.462735000      3.528242000      2.022029000
H       -5.894464000      0.864230000      5.430007000
H       -5.669309000      4.298433000      2.857805000
H       -6.881981000      2.965964000      4.561425000

43
TableS7-19 Cp2TiS5_ArOMeSCl  G(1M) = -4431.8154 Eh TransitionState Chrg 0 Mult 1 
Ti      -0.069426000     -0.084339000     -0.376238000
Cl       1.087946000      1.874376000      3.271828000
S       -1.365769000     -1.055195000     -2.162025000
S       -2.268013000     -2.850880000     -1.571082000
S       -3.927950000     -2.155092000     -0.479879000
S       -3.217817000     -1.572783000      1.356290000
S       -2.310676000      0.357379000      0.841343000
S       -1.840971000      1.233294000      2.724354000
C        1.750268000     -0.609689000      1.039385000
C        1.946286000     -1.285630000     -0.198101000
C        0.921416000     -2.250978000     -0.338910000
C        0.080893000     -2.156395000      0.792300000
C        0.597013000     -1.144899000      1.644855000
H        0.195593000     -0.799708000      2.589060000
H       -0.798805000     -2.755065000      0.971160000
H        0.791584000     -2.923645000     -1.174793000
H        2.753529000     -1.122770000     -0.898612000
H        2.331932000      0.196933000      1.467271000
C        0.905582000      2.062655000     -0.138557000
C       -0.456436000      2.279920000     -0.454705000
C       -0.701556000      1.786036000     -1.759753000
C        0.518880000      1.262438000     -2.260963000
C        1.507141000      1.443703000     -1.262318000
H        2.548976000      1.170848000     -1.346551000
H        0.666293000      0.811443000     -3.233442000
H       -1.649873000      1.800674000     -2.278964000
H       -1.169656000      2.767273000      0.196171000
H        1.355560000      2.299400000      0.822986000
C       -3.466225000      1.737874000      3.264670000
C       -4.153557000      0.965480000      4.201395000
C       -4.027171000      2.942908000      2.818326000
C       -5.389488000      1.374259000      4.688418000
C       -5.256516000      3.354881000      3.289720000
C       -5.945914000      2.572204000      4.228275000
H       -3.713966000      0.038793000      4.558221000
H       -3.485327000      3.555882000      2.104132000
H       -5.901386000      0.757870000      5.417683000
H       -5.705369000      4.285537000      2.957871000
O       -7.140829000      3.067266000      4.630242000
C       -7.883879000      2.323663000      5.596589000
H       -8.148351000      1.329505000      5.214233000
H       -7.324373000      2.224099000      6.535422000
H       -8.793631000      2.898219000      5.774879000

61
TableS7-20 Cp2Ti(SArCl)2_MorphNSCl   G(1M) = -4560.5161 Eh TransitionState Chrg 0 Mult 1 
Ti       1.411299000     -0.059684000     -2.040723000
S        0.354972000      1.699659000     -3.295202000
C        2.210340000     -2.200504000     -2.682069000
C        2.644500000     -1.278376000     -3.671255000
C        1.501485000     -0.774804000     -4.331331000
C        0.356906000     -1.363209000     -3.735849000
C        0.803549000     -2.252365000     -2.726059000
H        0.206999000     -2.857485000     -2.060385000
H       -0.671173000     -1.158305000     -4.001554000
H        1.499854000     -0.050894000     -5.133818000
H        2.810161000     -2.774112000     -1.990150000
C        3.616280000      0.630745000     -1.540259000
C        3.276485000     -0.374362000     -0.593707000
C        2.228493000      0.120917000      0.204517000
C        1.911719000      1.430344000     -0.243517000
C        2.782651000      1.750154000     -1.310809000
H        2.793629000      2.677770000     -1.864664000
H        1.140579000      2.074420000      0.154601000
H        1.746417000     -0.439454000      0.994457000
H        3.712514000     -1.356452000     -0.481628000
H        4.397160000      0.570919000     -2.285149000
C       -2.056787000     -0.937010000     -1.632059000
C       -2.391897000     -2.291782000     -1.666856000
C       -2.808016000     -0.020454000     -2.373614000
H       -1.825661000     -3.006830000     -1.078162000
H       -2.547831000      1.033292000     -2.362235000
C       -3.460297000     -2.729644000     -2.441567000
C       -3.873855000     -0.452380000     -3.152903000
H       -3.719467000     -3.782616000     -2.473017000
H       -4.454214000      0.257537000     -3.732346000
C       -4.190822000     -1.806194000     -3.180059000
C        0.213289000      3.252594000     -2.431378000
C        0.866528000      4.380354000     -2.942386000
C       -0.606585000      3.399942000     -1.307402000
H        1.488954000      4.283604000     -3.827491000
H       -1.123656000      2.535806000     -0.900474000
C        0.723366000      5.622813000     -2.336260000
C       -0.761218000      4.639249000     -0.697378000
H        1.235137000      6.492906000     -2.733552000
H       -1.399848000      4.749371000      0.172825000
C       -0.090159000      5.741067000     -1.215296000
H        3.669552000     -1.026010000     -3.902916000
S       -0.707960000     -0.305201000     -0.634918000
S       -0.503366000     -1.954432000      1.131048000
Cl       1.727967000     -3.430682000      0.461985000
N       -1.707599000     -1.702433000      2.233359000
C       -1.605058000     -0.713354000      3.311388000
H       -0.554530000     -0.428146000      3.426512000
H       -2.192041000      0.179967000      3.042296000
C       -3.056439000     -2.260919000      2.087272000
H       -3.026955000     -3.063866000      1.344133000
H       -3.740724000     -1.473539000      1.731756000
C       -3.539153000     -2.787277000      3.435666000
H       -4.583558000     -3.107054000      3.365310000
H       -2.920174000     -3.648373000      3.740067000
O       -3.488130000     -1.770114000      4.431036000
C       -2.151977000     -1.309937000      4.605029000
H       -2.180646000     -0.548874000      5.391182000
H       -1.503217000     -2.139822000      4.933072000
Cl      -0.277409000      7.304383000     -0.446565000
Cl      -5.535789000     -2.355230000     -4.157921000

61
TableS7-21 Cp2Ti(SArF)2_MorphNSCl  G(1M) = -3641.3160 Eh TransitionState Chrg 0 Mult 1 
Ti       1.410252000     -0.058413000     -2.034205000
S        0.356799000      1.696952000     -3.293869000
C        2.207051000     -2.203484000     -2.667239000
C        2.642703000     -1.285454000     -3.659497000
C        1.500591000     -0.782392000     -4.321649000
C        0.355064000     -1.366951000     -3.724327000
C        0.800216000     -2.253145000     -2.711190000
H        0.202257000     -2.855018000     -2.043847000
H       -0.672722000     -1.160347000     -3.989701000
H        1.500134000     -0.060938000     -5.126320000
H        2.805639000     -2.775119000     -1.972519000
C        3.615542000      0.632845000     -1.535583000
C        3.276223000     -0.369651000     -0.586186000
C        2.228004000      0.127468000      0.210577000
C        1.910923000      1.435611000     -0.241020000
C        2.781509000      1.752682000     -1.309392000
H        2.791294000      2.678471000     -1.866303000
H        1.139169000      2.080263000      0.154862000
H        1.746116000     -0.430838000      1.002067000
H        3.712088000     -1.351556000     -0.471536000
H        4.395911000      0.570835000     -2.280852000
C       -2.062443000     -0.927737000     -1.626912000
C       -2.399523000     -2.282478000     -1.664027000
C       -2.810762000     -0.005602000     -2.365610000
H       -1.833231000     -2.998205000     -1.076433000
H       -2.545393000      1.046737000     -2.350091000
C       -3.469680000     -2.716972000     -2.439118000
C       -3.878231000     -0.432120000     -3.146494000
H       -3.744212000     -3.765865000     -2.482911000
H       -4.466386000      0.268494000     -3.729872000
C       -4.187302000     -1.782954000     -3.167881000
C        0.216359000      3.255649000     -2.437521000
C        0.867357000      4.380388000     -2.959444000
C       -0.601017000      3.406862000     -1.311629000
H        1.486740000      4.275797000     -3.845707000
H       -1.114044000      2.542768000     -0.899687000
C        0.724264000      5.627534000     -2.361646000
C       -0.756627000      4.650085000     -0.708280000
H        1.226221000      6.505567000     -2.754694000
H       -1.389456000      4.780959000      0.163614000
C       -0.086743000      5.737923000     -1.244022000
H        3.668203000     -1.035045000     -3.891356000
S       -0.710111000     -0.300414000     -0.629515000
S       -0.494119000     -1.956261000      1.126789000
Cl       1.747774000     -3.432790000      0.484863000
N       -1.699624000     -1.717594000      2.231087000
C       -1.604656000     -0.727323000      3.308603000
H       -0.555513000     -0.438523000      3.427476000
H       -2.193355000      0.164092000      3.036640000
C       -3.045677000     -2.281400000      2.080700000
H       -3.010144000     -3.085373000      1.338942000
H       -3.732026000     -1.497511000      1.721256000
C       -3.531332000     -2.808138000      3.427761000
H       -4.574221000     -3.132183000      3.354012000
H       -2.910052000     -3.666406000      3.735489000
O       -3.488113000     -1.789793000      4.422417000
C       -2.154170000     -1.324440000      4.600724000
H       -2.188604000     -0.562755000      5.386071000
H       -1.503725000     -2.151695000      4.932065000
F       -5.225238000     -2.201362000     -3.921793000
F       -0.232516000      6.946689000     -0.659985000

61
TableS7-22 Cp2Ti(SPh)2_MorphNSCl  G(1M) = -3641.3160 Eh TransitionState Chrg 0 Mult 1 
Ti       1.401462000     -0.052848000     -2.021596000
S        0.341400000      1.688829000     -3.288304000
C        2.201481000     -2.202728000     -2.637713000
C        2.625336000     -1.292668000     -3.642517000
C        1.475791000     -0.801969000     -4.301458000
C        0.337517000     -1.384411000     -3.689099000
C        0.794695000     -2.258328000     -2.670089000
H        0.202963000     -2.855658000     -1.992991000
H       -0.693621000     -1.184665000     -3.947068000
H        1.466108000     -0.088356000     -5.112986000
H        2.807321000     -2.764465000     -1.940970000
C        3.609081000      0.639933000     -1.535575000
C        3.270243000     -0.350827000     -0.573866000
C        2.224319000      0.157696000      0.218871000
C        1.908362000      1.461021000     -0.247140000
C        2.777648000      1.764112000     -1.320623000
H        2.787099000      2.683608000     -1.887951000
H        1.136916000      2.111487000      0.139860000
H        1.743963000     -0.390500000      1.018320000
H        3.703062000     -1.332793000     -0.447665000
H        4.387621000      0.567546000     -2.281855000
C       -2.073325000     -0.912962000     -1.603489000
C       -2.413403000     -2.266007000     -1.647935000
C       -2.817861000      0.017863000     -2.334108000
H       -1.847759000     -2.985922000     -1.065000000
H       -2.548334000      1.069052000     -2.308779000
C       -3.486148000     -2.682293000     -2.430675000
C       -3.885170000     -0.410504000     -3.115489000
H       -3.741635000     -3.737622000     -2.464106000
H       -4.454602000      0.318566000     -3.684667000
C       -4.222779000     -1.760375000     -3.168332000
H       -5.056931000     -2.091221000     -3.779794000
C        0.214955000      3.258880000     -2.448772000
C        0.882401000      4.369250000     -2.979452000
C       -0.603754000      3.427574000     -1.326871000
H        1.502339000      4.246294000     -3.863371000
H       -1.127780000      2.571738000     -0.911119000
C        0.746664000      5.619326000     -2.385027000
C       -0.739411000      4.682441000     -0.742053000
H        1.273929000      6.471474000     -2.804613000
H       -1.380164000      4.799962000      0.127605000
C       -0.062822000      5.781523000     -1.264025000
H       -0.169676000      6.759036000     -0.803466000
H        3.647890000     -1.040061000     -3.884836000
S       -0.716046000     -0.292550000     -0.603875000
S       -0.461249000     -1.964787000      1.118987000
Cl       1.827759000     -3.418189000      0.535559000
N       -1.673946000     -1.758636000      2.222769000
C       -1.606539000     -0.755983000      3.290696000
H       -0.561977000     -0.457483000      3.425336000
H       -2.196589000      0.128412000      2.998726000
C       -3.012252000     -2.335740000      2.055132000
H       -2.956858000     -3.148047000      1.323839000
H       -3.699523000     -1.562993000      1.673548000
C       -3.516669000     -2.851745000      3.399033000
H       -4.555186000     -3.186184000      3.310689000
H       -2.893259000     -3.700784000      3.727481000
O       -3.500438000     -1.822524000      4.383662000
C       -2.173650000     -1.343232000      4.579333000
H       -2.228404000     -0.573197000      5.355404000
H       -1.522258000     -2.161138000      4.931471000

69
TableS7-23 Cp2Ti(SArOMe)2_MorphNSCl G(1M) = -3870.2876 Eh TransitionState Chrg 0 Mult 1 
Ti       1.415713000     -0.068165000     -2.005311000
S        0.367469000      1.659673000     -3.299138000
C        2.208453000     -2.231692000     -2.588725000
C        2.640410000     -1.337629000     -3.604026000
C        1.495832000     -0.848992000     -4.273329000
C        0.352306000     -1.417687000     -3.657598000
C        0.801409000     -2.279787000     -2.625062000
H        0.203743000     -2.864627000     -1.942277000
H       -0.676961000     -1.213721000     -3.919662000
H        1.492385000     -0.145560000     -5.093748000
H        2.808268000     -2.786295000     -1.880898000
C        3.622490000      0.631556000     -1.525725000
C        3.286325000     -0.350381000     -0.554114000
C        2.239502000      0.163422000      0.233838000
C        1.921374000      1.462030000     -0.244177000
C        2.788841000      1.756251000     -1.321370000
H        2.793491000      2.669409000     -1.898937000
H        1.149769000      2.114958000      0.138108000
H        1.760286000     -0.377587000      1.038812000
H        3.720630000     -1.330639000     -0.419461000
H        4.399515000      0.552627000     -2.272982000
C       -2.061741000     -0.907326000     -1.585753000
C       -2.413826000     -2.253081000     -1.632482000
C       -2.806528000      0.019636000     -2.327306000
H       -1.857271000     -2.978500000     -1.047419000
H       -2.537113000      1.071135000     -2.310162000
C       -3.485551000     -2.682489000     -2.412654000
C       -3.868023000     -0.399277000     -3.108458000
H       -3.730547000     -3.738143000     -2.427943000
H       -4.445551000      0.311533000     -3.690950000
C       -4.214983000     -1.754610000     -3.158738000
C        0.224678000      3.234991000     -2.476521000
C        0.855605000      4.354001000     -3.023052000
C       -0.579452000      3.410964000     -1.341333000
H        1.465845000      4.239338000     -3.914872000
H       -1.084487000      2.554840000     -0.903116000
C        0.713349000      5.616446000     -2.451476000
C       -0.733367000      4.661189000     -0.768365000
H        1.222788000      6.459164000     -2.904253000
H       -1.358265000      4.800985000      0.108464000
C       -0.084943000      5.773354000     -1.316514000
H        3.665208000     -1.092468000     -3.844676000
S       -0.703548000     -0.289816000     -0.591072000
S       -0.431595000     -1.966335000      1.123350000
Cl       1.866060000     -3.437127000      0.603649000
N       -1.643268000     -1.776244000      2.231714000
C       -1.584070000     -0.768477000      3.295237000
H       -0.541078000     -0.465984000      3.433126000
H       -2.175206000      0.113126000      2.996750000
C       -2.978688000     -2.358655000      2.061333000
H       -2.917020000     -3.174755000      1.334742000
H       -3.667861000     -1.590976000      1.672760000
C       -3.486338000     -2.870624000      3.405435000
H       -4.523187000     -3.209871000      3.314719000
H       -2.860543000     -3.715504000      3.740222000
O       -3.478573000     -1.837242000      4.385762000
C       -2.154201000     -1.351418000      4.584173000
H       -2.215432000     -0.577867000      5.356271000
H       -1.501284000     -2.165162000      4.943081000
O       -5.273346000     -2.062263000     -3.956444000
C       -5.652669000     -3.432637000     -4.052543000
H       -4.836352000     -4.045035000     -4.457944000
H       -5.961502000     -3.830887000     -3.076799000
H       -6.500581000     -3.458938000     -4.738582000
O       -0.298998000      6.956114000     -0.675927000
C        0.337780000      8.116589000     -1.201849000
H        1.431289000      8.015637000     -1.183183000
H        0.005505000      8.324362000     -2.227840000
H        0.039692000      8.940391000     -0.551470000

30
TableS7-24 Cp2TiS7Cl2_Close G(1M) = -4944.2124 Eh TransitionState Chrg 0 Mult 1 
Ti       0.180799000      0.028171000     -0.549988000
Cl       0.891460000      1.514032000      3.529278000
S       -4.724887000      1.363651000      3.315208000
S       -6.031511000      1.195589000      1.809629000
S       -3.321329000     -0.702615000      1.037030000
S       -1.996389000      0.936773000      0.412191000
S       -1.547173000      1.876679000      2.378257000
S       -3.336133000      2.905595000      2.711885000
C        1.473210000     -0.908442000      1.192074000
C        1.865454000     -1.533470000     -0.025752000
C        0.772356000     -2.290417000     -0.501732000
C       -0.300267000     -2.123028000      0.401531000
C        0.140026000     -1.282523000      1.456485000
H       -0.421091000     -0.949478000      2.320326000
H       -1.287141000     -2.546866000      0.280430000
H        0.738854000     -2.851708000     -1.424740000
H        2.836282000     -1.467562000     -0.497374000
H        2.050940000     -0.245322000      1.822862000
C        2.185824000      1.305938000     -0.685589000
C        1.269954000      2.063873000      0.072352000
C        0.205999000      2.435288000     -0.796840000
C        0.450939000      1.877343000     -2.068105000
C        1.668180000      1.156013000     -1.998282000
H        2.117147000      0.592686000     -2.806372000
H       -0.197387000      1.944470000     -2.928912000
H       -0.631125000      3.067217000     -0.532025000
H        1.346022000      2.290349000      1.132485000
H        3.114315000      0.895974000     -0.315777000
S       -5.104055000     -0.226588000      0.306742000
Cl      -1.082304000     -0.721367000     -2.353601000

38
TableS7-25 Cp2TiS4(CMe2)S2Cl2_Close G(1M) = -4663.8516 Eh TransitionState Chrg 0 Mult 1 
Ti       0.136925000     -0.002091000     -0.521421000
Cl       0.893743000      1.349868000      3.609584000
S       -4.878235000      1.787980000      3.006021000
S       -5.493808000      1.362935000      1.084124000
S       -3.174889000     -0.757977000      1.248971000
S       -2.039659000      0.822110000      0.524312000
S       -1.516343000      1.872223000      2.470764000
S       -3.220653000      3.070133000      2.672845000
C        1.507733000     -0.948892000      1.154483000
C        1.885524000     -1.525438000     -0.091361000
C        0.800971000     -2.296784000     -0.563635000
C       -0.253312000     -2.185006000      0.370140000
C        0.191960000     -1.366700000      1.440086000
H       -0.356885000     -1.070898000      2.325177000
H       -1.237042000     -2.617954000      0.259715000
H        0.758703000     -2.828449000     -1.503696000
H        2.840482000     -1.414652000     -0.586636000
H        2.082789000     -0.289027000      1.791142000
C        2.097248000      1.344204000     -0.650358000
C        1.164640000      2.052050000      0.135094000
C        0.079375000      2.407688000     -0.714437000
C        0.329581000      1.890103000     -2.000885000
C        1.570303000      1.207352000     -1.960653000
H        2.028773000      0.677972000     -2.786208000
H       -0.329595000      1.955981000     -2.853439000
H       -0.778787000      2.998717000     -0.422685000
H        1.245606000      2.253448000      1.199750000
H        3.042315000      0.956066000     -0.299607000
H       -5.695684000     -1.274263000      2.498200000
C       -5.749906000     -1.408275000      1.414090000
H       -5.420399000     -2.423819000      1.163491000
H       -6.792541000     -1.298406000      1.101105000
C       -4.901382000     -0.365282000      0.683092000
C       -5.027055000     -0.469319000     -0.835519000
H       -4.342934000      0.218222000     -1.340403000
H       -6.052731000     -0.238817000     -1.148049000
H       -4.789584000     -1.489206000     -1.153064000
Cl      -1.149112000     -0.739427000     -2.326605000

58
TableS7-26 Cp2TiS6Cl_MorphNSCl G(1M) = -5518.3015 Eh TransitionState Chrg 0 Mult 1
Ti      -2.897409000     -1.008559000      0.037480000
Cl      -1.797026000     -2.752222000     -1.074925000
S       -0.466165000      0.702641000     -2.286513000
S        1.763909000     -1.695595000     -3.054651000
S        1.926848000     -2.772707000     -1.263712000
S        3.978994000     -2.898974000     -0.761803000
C       -1.699355000     -1.537408000      2.055348000
C       -2.608511000     -2.589087000      1.821472000
C       -3.917890000     -2.056436000      1.886651000
C       -3.813892000     -0.672930000      2.205766000
C       -2.449157000     -0.352045000      2.305016000
H       -2.075905000      0.644303000      2.503956000
H       -4.617066000      0.037831000      2.336786000
H       -4.831850000     -2.619685000      1.756792000
H       -2.350211000     -3.607335000      1.571684000
H       -0.621251000     -1.621358000      2.028308000
C       -4.682053000      0.490693000     -0.401139000
C       -5.187977000     -0.826623000     -0.553161000
C       -4.528701000     -1.429485000     -1.647144000
C       -3.618623000     -0.484828000     -2.181888000
C       -3.725516000      0.702270000     -1.419460000
H       -3.172372000      1.623610000     -1.547047000
H       -2.937282000     -0.668974000     -2.999877000
H       -4.654582000     -2.446594000     -1.991605000
H       -5.950705000     -1.285410000      0.060342000
H       -4.931633000      1.228814000      0.351180000
S        1.541823000      0.334100000     -2.604084000
C        4.370871000     -1.003932000      2.739527000
C        3.684957000     -1.910165000      1.725911000
N        4.334204000     -1.734462000      0.418496000
C        4.299048000     -0.326817000     -0.003451000
C        4.950988000      0.536248000      1.069764000
H        5.421872000     -1.314656000      2.865188000
H        6.020860000      0.282879000      1.155281000
O        4.310975000      0.360152000      2.334814000
H        3.863833000     -1.068424000      3.707835000
H        4.846982000      1.596515000      0.816899000
H        3.254740000     -0.000403000     -0.162567000
H        4.837758000     -0.224029000     -0.952519000
H        3.775955000     -2.958505000      2.030441000
H        2.612250000     -1.651063000      1.664267000
S       -0.732114000      0.317750000     -0.211775000
S       -0.809422000      2.403875000      0.824641000
Cl      -3.496762000      2.873864000      1.616085000
N        0.770398000      2.877161000      0.979993000
C        1.632308000      2.291925000      2.014215000
H        2.113281000      1.379570000      1.627294000
H        1.012862000      2.022017000      2.875931000
H        2.013911000      2.612863000     -0.700702000
C        1.521624000      3.433856000     -0.150659000
H        0.823333000      3.939188000     -0.826150000
C        2.586895000      4.393129000      0.363932000
H        2.109189000      5.265443000      0.841065000
H        3.213472000      4.740625000     -0.463758000
O        3.451380000      3.740981000      1.290116000
C        2.709308000      3.288443000      2.423299000
H        3.424025000      2.802442000      3.093214000
H        2.250538000      4.150419000      2.936125000

60
TableS7-27 Cp2TiS6Cl_PhthNSCl G(1M) = -5968.8882 Eh TransitionState Chrg 0 Mult 1
Ti      -2.554382000     -0.887282000     -0.247676000
Cl      -1.668030000     -2.386824000     -1.789876000
S        0.332738000      0.796985000     -1.968099000
S        2.738766000     -1.438941000     -2.524679000
S        2.151163000     -2.700761000     -0.958905000
S        3.748526000     -3.045437000      0.313245000
C       -1.576983000     -2.246645000      1.494411000
C       -2.717997000     -2.916906000      1.012520000
C       -3.850696000     -2.107224000      1.279878000
C       -3.407125000     -0.942538000      1.966250000
C       -2.007496000     -1.028657000      2.095637000
H       -1.395267000     -0.283720000      2.589560000
H       -3.999666000     -0.112772000      2.327348000
H       -4.874556000     -2.362123000      1.043083000
H       -2.721136000     -3.856609000      0.479289000
H       -0.553765000     -2.590917000      1.414438000
C       -3.871951000      1.088008000     -0.247574000
C       -4.710522000      0.008941000     -0.626379000
C       -4.246095000     -0.503776000     -1.860061000
C       -3.135082000      0.278808000     -2.264720000
C       -2.917194000      1.265762000     -1.279021000
H       -2.157550000      2.036993000     -1.282972000
H       -2.541311000      0.114947000     -3.152643000
H       -4.641889000     -1.359533000     -2.390773000
H       -5.558327000     -0.355973000     -0.064396000
H       -3.917052000      1.674983000      0.664947000
S        2.382617000      0.523941000     -1.887673000
S       -0.233358000      0.118876000     -0.039481000
S       -0.490848000      2.010645000      1.201891000
Cl      -2.679471000      2.352846000      2.817245000
N        3.542359000     -1.989420000      1.646154000
C        4.485001000     -0.987188000      2.028305000
O        5.403342000     -0.592305000      1.352664000
C        2.544826000     -2.180913000      2.645140000
O        1.607369000     -2.937758000      2.552057000
C        4.078977000     -0.586333000      3.396057000
C        2.916272000     -1.267315000      3.746115000
C        4.652329000      0.346341000      4.240096000
C        2.271149000     -1.032253000      4.947386000
C        4.016266000      0.582051000      5.459465000
C        2.842446000     -0.092593000      5.805836000
H        5.555633000      0.876991000      3.955514000
H        1.355668000     -1.556836000      5.202236000
H        4.433732000      1.308639000      6.150108000
H        2.365986000      0.123385000      6.757197000
O        0.324457000      4.367707000     -0.707251000
C        1.210457000      3.761379000     -0.162811000
N        1.039543000      2.701834000      0.787516000
C        2.287465000      2.145031000      1.168249000
O        2.430611000      1.180641000      1.882997000
C        3.316377000      2.944044000      0.465284000
C        2.680288000      3.910934000     -0.311148000
C        3.399466000      4.785410000     -1.107538000
H        2.894361000      5.531001000     -1.713726000
C        4.789310000      4.656480000     -1.103913000
H        5.389959000      5.321126000     -1.717764000
C        5.424762000      3.677584000     -0.333704000
H        6.507087000      3.595807000     -0.366463000
C        4.693447000      2.797620000      0.465382000
H        5.173574000      2.014297000      1.045073000

44
TableS7-28 Cp2TiS6Cl_AcSSCl G(1M) = -6046.9861 Eh TransitionState Chrg 0 Mult 1
Ti      -2.428100000      1.202743000     -0.029448000
Cl      -3.375045000     -2.710382000     -1.894337000
S        3.554422000     -0.927864000      1.079951000
S        2.853099000     -0.982694000      3.048355000
S        1.083925000      0.132581000      3.163789000
S       -0.485104000     -1.022831000      2.486892000
S       -0.519728000     -0.440751000      0.418971000
S       -0.958947000     -2.252037000     -0.732210000
S        0.946317000     -3.185376000     -0.706996000
C       -3.728095000     -0.551802000      0.941255000
C       -4.468644000      0.016571000     -0.115797000
C       -4.764574000      1.363382000      0.238165000
C       -4.207912000      1.614236000      1.512113000
C       -3.552857000      0.438930000      1.941054000
H       -2.987053000      0.335011000      2.855565000
H       -4.225223000      2.556672000      2.041170000
H       -5.335524000      2.070540000     -0.347599000
H       -4.725499000     -0.509908000     -1.025997000
H       -3.361026000     -1.569997000      0.945709000
C       -1.111269000      2.453159000     -1.597363000
C       -2.465418000      2.854602000     -1.715655000
C       -3.201683000      1.749230000     -2.213776000
C       -2.323751000      0.653456000     -2.351098000
C       -1.022069000      1.101327000     -1.991052000
H       -0.122900000      0.499020000     -2.035721000
H       -2.594480000     -0.358018000     -2.642345000
H       -4.259097000      1.735759000     -2.434679000
H       -2.861649000      3.829902000     -1.462791000
H       -0.304458000      3.060275000     -1.213546000
C        1.902119000     -2.147886000     -1.871876000
O        1.479321000     -1.119707000     -2.339789000
C        3.261944000     -2.715342000     -2.166530000
H        3.983357000     -1.895128000     -2.223677000
H        3.574136000     -3.457487000     -1.427741000
H        3.213890000     -3.200321000     -3.148861000
H        1.853788000      2.653049000     -2.914218000
H        1.946662000      1.045333000     -3.687358000
C        2.530635000      1.869958000     -3.265266000
H        3.185808000      2.265253000     -4.046885000
C        3.384141000      1.297254000     -2.169834000
O        4.304804000      0.547593000     -2.331350000
S        2.833247000      1.874473000     -0.496563000
S        4.267342000      1.000886000      0.713300000
Cl      -1.325221000      2.655311000      1.419770000

56
TableS7-29 Cp2TiS6Cl_pNO2PhSCl G(1M) = -5816.2853 Eh TransitionState Chrg 0 Mult 1
Ti      -2.675663000     -1.052347000      0.188734000
Cl      -1.530215000     -2.626605000     -1.119885000
S       -0.495646000      0.637149000     -2.504388000
S        1.733068000     -1.641787000     -3.669887000
S        2.104988000     -2.769890000     -1.947904000
S        4.040049000     -2.348514000     -1.323020000
C       -1.286577000     -1.711080000      2.019972000
C       -2.221097000     -2.749885000      1.814010000
C       -3.511684000     -2.225755000      2.054501000
C       -3.368937000     -0.863294000      2.444884000
C       -1.997693000     -0.548892000      2.426069000
H       -1.606093000      0.434742000      2.651644000
H       -4.145478000     -0.155109000      2.698957000
H       -4.436134000     -2.782782000      1.988489000
H       -1.994195000     -3.750262000      1.475719000
H       -0.217342000     -1.797349000      1.884474000
C       -4.514398000      0.428572000     -0.039913000
C       -5.017531000     -0.892135000     -0.141561000
C       -4.466951000     -1.491459000     -1.298393000
C       -3.638495000     -0.531924000     -1.931386000
C       -3.672775000      0.650894000     -1.156189000
H       -3.147782000      1.577281000     -1.351942000
H       -3.056403000     -0.703019000     -2.825091000
H       -4.618628000     -2.509795000     -1.630355000
H       -5.707694000     -1.357035000      0.548141000
H       -4.682229000      1.154021000      0.749179000
S        1.446782000      0.357163000     -3.120945000
S       -0.451270000      0.327326000     -0.339581000
S       -0.633118000      2.167535000      0.620119000
Cl      -3.237093000      2.560354000      2.178544000
C        3.839211000     -1.242989000      0.072253000
C        2.681151000     -1.190215000      0.850243000
C        4.962242000     -0.484778000      0.423284000
C        2.645829000     -0.389910000      1.979881000
C        4.934496000      0.308660000      1.560955000
C        3.776032000      0.340249000      2.327365000
H        1.810448000     -1.771668000      0.565995000
H        5.857479000     -0.510960000     -0.191461000
H        1.759993000     -0.324918000      2.602011000
C        1.073126000      2.690730000      0.830953000
C        1.320745000      3.424656000      1.997435000
C        2.092058000      2.464514000     -0.095547000
C        2.589999000      3.933475000      2.233360000
C        3.369063000      2.939553000      0.156037000
C        3.598924000      3.670050000      1.315376000
H        0.527917000      3.582239000      2.723508000
H        1.901429000      1.907144000     -1.004129000
H        2.813044000      4.490950000      3.135725000
H        4.182947000      2.754069000     -0.534980000
H        5.787914000      0.915107000      1.842029000
N        4.963216000      4.149873000      1.592986000
O        5.104208000      4.975112000      2.482089000
O        5.871180000      3.682741000      0.910664000
N        3.732206000      1.186887000      3.528236000
O        2.717604000      1.146590000      4.214363000
O        4.709298000      1.888993000      3.762453000

52
TableS7-30 Cp2TiS6Cl_pClPhSCl G(1M) = -6326.4608 Eh TransitionState Chrg 0 Mult 1
Ti      -2.526627000     -1.001938000      0.071884000
Cl      -1.434498000     -2.613082000     -1.211268000
S       -0.012656000      0.711172000     -2.231896000
S        2.400436000     -1.394943000     -3.158872000
S        2.236471000     -2.751220000     -1.588593000
S        4.074216000     -2.855558000     -0.599463000
C       -1.302393000     -1.733929000      1.999404000
C       -2.242298000     -2.739135000      1.691658000
C       -3.537051000     -2.183373000      1.835375000
C       -3.391911000     -0.838918000      2.280870000
C       -2.017557000     -0.560412000      2.376460000
H       -1.625446000      0.404886000      2.672049000
H       -4.165570000     -0.114140000      2.496350000
H       -4.467727000     -2.710287000      1.672981000
H       -2.015533000     -3.736259000      1.343953000
H       -0.226739000     -1.834366000      1.934747000
C       -4.195322000      0.658513000     -0.211552000
C       -4.812976000     -0.607361000     -0.379005000
C       -4.262045000     -1.225864000     -1.525739000
C       -3.314550000     -0.334121000     -2.086701000
C       -3.284209000      0.827726000     -1.281767000
H       -2.672605000      1.707768000     -1.431982000
H       -2.699492000     -0.535614000     -2.952129000
H       -4.489409000     -2.217323000     -1.894115000
H       -5.575019000     -1.025083000      0.263916000
H       -4.336113000      1.373337000      0.596558000
S        2.032854000      0.538894000     -2.416115000
S       -0.303816000      0.344277000     -0.126464000
S       -0.705982000      2.238415000      0.776299000
Cl      -3.236348000      2.624415000      2.407729000
C        3.864799000     -1.722610000      0.770398000
C        2.961488000     -2.006860000      1.797012000
C        4.675828000     -0.590391000      0.847765000
C        2.864811000     -1.163630000      2.895228000
C        4.602411000      0.247017000      1.955476000
C        3.699438000     -0.051674000      2.968418000
H        2.344297000     -2.898725000      1.741049000
H        5.371282000     -0.364801000      0.045343000
H        2.173845000     -1.380266000      3.703375000
H        5.240028000      1.121385000      2.027552000
C        0.942251000      2.939628000      0.666630000
C        1.808511000      2.849097000      1.757068000
C        1.335781000      3.623366000     -0.487338000
C        3.071693000      3.421012000      1.691633000
C        2.606899000      4.177562000     -0.569750000
C        3.462305000      4.063997000      0.521776000
H        1.492606000      2.336880000      2.660551000
H        0.647200000      3.718765000     -1.320919000
H        3.744608000      3.366713000      2.540306000
H        2.927694000      4.700396000     -1.464300000
Cl       5.068007000      4.753000000      0.425466000
Cl       3.619740000      0.978028000      4.382716000

52
TableS7-31 Cp2TiS6Cl_pBrPhSCl G(1M) = -10554.3767 Eh TransitionState Chrg 0 Mult 1
Ti      -2.522178000     -0.998074000      0.064487000
Cl      -1.442022000     -2.617657000     -1.216608000
S       -0.018048000      0.699299000     -2.261985000
S        2.406826000     -1.396508000     -3.181662000
S        2.250749000     -2.746687000     -1.605755000
S        4.086239000     -2.826736000     -0.609971000
C       -1.289119000     -1.720062000      1.990596000
C       -2.231179000     -2.726001000      1.692361000
C       -3.524949000     -2.168412000      1.839122000
C       -3.376590000     -0.822006000      2.277645000
C       -2.001719000     -0.544121000      2.365179000
H       -1.607400000      0.422059000      2.654767000
H       -4.148738000     -0.095691000      2.493471000
H       -4.456817000     -2.695277000      1.683378000
H       -2.006924000     -3.725110000      1.348763000
H       -0.213800000     -1.821254000      1.921564000
C       -4.182931000      0.670684000     -0.217606000
C       -4.809638000     -0.592706000     -0.369793000
C       -4.272349000     -1.223609000     -1.516252000
C       -3.324902000     -0.341794000     -2.092868000
C       -3.280928000      0.826181000     -1.297744000
H       -2.666498000      1.701731000     -1.461657000
H       -2.718726000     -0.553376000     -2.962148000
H       -4.508913000     -2.216564000     -1.874740000
H       -5.568347000     -1.000841000      0.283138000
H       -4.313087000      1.392180000      0.586505000
S        2.028016000      0.538977000     -2.449784000
S       -0.301535000      0.345875000     -0.151778000
S       -0.712655000      2.240318000      0.746500000
Cl      -3.213189000      2.650927000      2.400266000
C        3.851095000     -1.715292000      0.773761000
C        2.945454000     -2.027762000      1.789951000
C        4.649140000     -0.576022000      0.875747000
C        2.835406000     -1.206541000      2.904274000
C        4.562422000      0.239394000      1.999814000
C        3.658923000     -0.088873000      3.002297000
H        2.338172000     -2.925149000      1.715198000
H        5.346127000     -0.327272000      0.081443000
H        2.142787000     -1.448977000      3.703495000
H        5.192849000      1.117404000      2.088300000
C        0.938058000      2.939215000      0.647854000
C        1.791834000      2.852467000      1.747783000
C        1.347691000      3.608909000     -0.508328000
C        3.061174000      3.412999000      1.689267000
C        2.625525000      4.150477000     -0.584177000
C        3.468196000      4.038452000      0.516528000
H        1.464067000      2.351076000      2.653315000
H        0.668315000      3.702400000     -1.349787000
H        3.722041000      3.359421000      2.547453000
H        2.957092000      4.659960000     -1.482364000
Br       5.229916000      4.766389000      0.420288000
Br       3.560677000      0.995941000      4.570525000

52
TableS7-32 Cp2TiS6Cl_pFPhSCl G(1M) = -5605.7717 Eh TransitionState Chrg 0 Mult 1
Ti      -2.587473000     -0.993096000      0.122299000
Cl      -1.390809000     -2.568992000     -1.122554000
S       -0.017596000      0.774684000     -2.106912000
S        2.329750000     -1.386957000     -3.100994000
S        2.179596000     -2.792894000     -1.571138000
S        4.040884000     -2.968388000     -0.639730000
C       -1.409422000     -1.729948000      2.072853000
C       -2.331487000     -2.743754000      1.735663000
C       -3.634075000     -2.202926000      1.850653000
C       -3.514613000     -0.857627000      2.301100000
C       -2.145086000     -0.566254000      2.436480000
H       -1.769289000      0.403344000      2.739025000
H       -4.301248000     -0.141500000      2.495664000
H       -4.554671000     -2.739396000      1.665334000
H       -2.084883000     -3.736295000      1.388257000
H       -0.331747000     -1.821145000      2.033868000
C       -4.343127000      0.562561000     -0.221890000
C       -4.865373000     -0.733337000     -0.465345000
C       -4.204201000     -1.276263000     -1.591445000
C       -3.278677000     -0.310772000     -2.058352000
C       -3.372348000      0.823356000     -1.217126000
H       -2.800908000      1.740204000     -1.287329000
H       -2.597194000     -0.447886000     -2.885738000
H       -4.342849000     -2.266676000     -2.003446000
H       -5.640566000     -1.218261000      0.111309000
H       -4.578857000      1.245773000      0.588898000
S        2.022637000      0.525864000     -2.281464000
S       -0.352758000      0.372492000     -0.020734000
S       -0.675125000      2.278459000      0.873059000
Cl      -3.392986000      2.556938000      2.277300000
C        3.929351000     -1.767982000      0.682495000
C        3.036151000     -1.953681000      1.740647000
C        4.782772000     -0.663807000      0.668598000
C        2.981801000     -1.031016000      2.776380000
C        4.752935000      0.253905000      1.712587000
C        3.849746000      0.050264000      2.741807000
H        2.386794000     -2.823907000      1.750429000
H        5.469623000     -0.521581000     -0.159874000
H        2.300776000     -1.150225000      3.613009000
H        5.408998000      1.117578000      1.726864000
C        0.991098000      2.929957000      0.745410000
C        1.876160000      2.805423000      1.819562000
C        1.368634000      3.643569000     -0.397545000
C        3.138137000      3.379943000      1.752315000
C        2.637041000      4.203442000     -0.483460000
C        3.495005000      4.056128000      0.595691000
H        1.570951000      2.268842000      2.712540000
H        0.664808000      3.761926000     -1.215062000
H        3.836228000      3.310052000      2.579356000
H        2.957664000      4.757757000     -1.359230000
F        4.725759000      4.600378000      0.521798000
F        3.810672000      0.939214000      3.758015000

52
TableS7-33 Cp2TiS6Cl_pHPhSCl G(1M) = -5407.2573 Eh TransitionState Chrg 0 Mult 1 
Ti      -2.451556000     -0.932970000      0.232609000
Cl      -1.174329000     -2.530140000     -0.910061000
S       -0.028399000      0.771095000     -2.282798000
S        2.208835000     -1.470071000     -3.501690000
S        2.182117000     -2.905616000     -1.995174000
S        4.027493000     -2.907483000     -1.017269000
C       -1.179838000     -1.462254000      2.184635000
C       -2.056276000     -2.547423000      1.958000000
C       -3.381405000     -2.070957000      2.081193000
C       -3.322960000     -0.689157000      2.420023000
C       -1.967232000     -0.317268000      2.487424000
H       -1.632070000      0.692590000      2.685275000
H       -4.144026000     -0.005366000      2.582324000
H       -4.276016000     -2.668321000      1.971774000
H       -1.765655000     -3.548744000      1.676336000
H       -0.100385000     -1.498466000      2.110724000
C       -4.379653000      0.378436000     -0.187948000
C       -4.747514000     -0.979125000     -0.367858000
C       -4.021912000     -1.493027000     -1.466250000
C       -3.208283000     -0.450940000     -1.975071000
C       -3.434409000      0.703831000     -1.187917000
H       -2.961946000      1.673244000     -1.285382000
H       -2.510610000     -0.550584000     -2.794031000
H       -4.042989000     -2.510626000     -1.830988000
H       -5.467238000     -1.522724000      0.228000000
H       -4.703662000      1.071696000      0.578412000
S        1.970959000      0.444475000     -2.660616000
S       -0.205555000      0.473746000     -0.143146000
S       -0.468861000      2.387348000      0.685922000
Cl      -3.308963000      2.674199000      1.854001000
C        3.677163000     -1.811557000      0.360554000
C        3.001244000     -2.295521000      1.481911000
C        4.088380000     -0.480315000      0.302110000
C        2.725874000     -1.435163000      2.539807000
C        3.803395000      0.373785000      1.360811000
C        3.120197000     -0.100638000      2.476902000
H        2.694874000     -3.336608000      1.518353000
H        4.613830000     -0.115759000     -0.575081000
H        2.209436000     -1.810549000      3.419201000
H        4.105346000      1.415070000      1.309604000
H        2.899320000      0.571978000      3.300509000
C        1.228450000      2.982128000      0.795195000
C        1.754270000      3.205192000      2.069277000
C        1.946079000      3.363724000     -0.340185000
C        3.001315000      3.807726000      2.204549000
C        3.206745000      3.932090000     -0.196596000
C        3.732603000      4.161520000      1.073730000
H        1.176869000      2.922455000      2.944846000
H        1.509378000      3.234251000     -1.325612000
H        3.403352000      3.996697000      3.195856000
H        3.768743000      4.222449000     -1.079581000
H        4.707996000      4.627135000      1.181285000

60
TableS7-34 Cp2TiS6Cl_pOMePhSCl G(1M) = -5636.2364 Eh TransitionState Chrg 0 Mult 1 
Ti      -2.558175000     -0.956675000      0.162339000
Cl      -1.294316000     -2.515266000     -1.043921000
S        0.022190000      0.844483000     -2.100327000
S        2.443658000     -1.225239000     -3.145420000
S        2.218493000     -2.734449000     -1.726609000
S        4.006785000     -2.973326000     -0.670894000
C       -1.346207000     -1.643867000      2.106572000
C       -2.257542000     -2.679517000      1.802046000
C       -3.566152000     -2.159303000      1.929924000
C       -3.462989000     -0.802955000      2.348116000
C       -2.095481000     -0.486986000      2.459296000
H       -1.729809000      0.496600000      2.726498000
H       -4.258124000     -0.095582000      2.537483000
H       -4.480627000     -2.714040000      1.771302000
H       -1.999069000     -3.673218000      1.466760000
H       -0.268107000     -1.714936000      2.042327000
C       -4.440507000      0.433556000     -0.210429000
C       -4.830871000     -0.897897000     -0.507472000
C       -4.084104000     -1.340181000     -1.623079000
C       -3.230493000     -0.282586000     -2.020996000
C       -3.457946000      0.813015000     -1.152403000
H       -2.959945000      1.774537000     -1.157654000
H       -2.508125000     -0.334772000     -2.823254000
H       -4.116038000     -2.325170000     -2.067717000
H       -5.580661000     -1.469578000      0.021350000
H       -4.771034000      1.073441000      0.599212000
S        2.074919000      0.633424000     -2.232032000
S       -0.341098000      0.452359000     -0.026285000
S       -0.596347000      2.391065000      0.827668000
Cl      -3.433274000      2.553485000      2.072510000
C        3.804734000     -1.865423000      0.714389000
C        2.850627000     -2.110415000      1.699769000
C        4.647662000     -0.755283000      0.829933000
C        2.713659000     -1.248351000      2.782213000
C        4.536959000      0.092884000      1.916205000
C        3.562707000     -0.141952000      2.892534000
H        2.205834000     -2.980901000      1.618053000
H        5.390520000     -0.560246000      0.062445000
H        1.966007000     -1.460538000      3.537998000
H        5.188797000      0.953615000      2.020144000
C        1.078334000      2.984532000      0.659330000
C        2.008254000      2.792548000      1.688913000
C        1.447271000      3.720161000     -0.468853000
C        3.280307000      3.316673000      1.588907000
C        2.731927000      4.239502000     -0.587765000
C        3.653518000      4.034384000      0.444246000
H        1.722862000      2.233490000      2.573814000
H        0.721854000      3.890356000     -1.258410000
H        4.001664000      3.184216000      2.388379000
H        2.993583000      4.804148000     -1.474805000
O        4.929904000      4.494024000      0.437014000
C        5.363679000      5.243987000     -0.697382000
H        5.310774000      4.643328000     -1.614591000
H        4.769613000      6.158831000     -0.818877000
H        6.402338000      5.509785000     -0.496492000
O        3.518036000      0.761789000      3.907454000
C        2.544532000      0.565053000      4.934058000
H        1.524391000      0.579713000      4.526926000
H        2.715029000     -0.379601000      5.465926000
H        2.669474000      1.399754000      5.624979000

38
TableS7-35 Cp2TiCl(SArCl)_S2Cl2 G(1M) = -4502.7537 Eh TransitionState Chrg 0 Mult 1 
Ti       1.273308000     -0.327905000     -0.835841000
S       -0.695059000     -0.853062000      0.665010000
C        2.169508000     -2.316710000     -1.745440000
C        2.445000000     -1.258285000     -2.658644000
C        1.213776000     -0.804643000     -3.181355000
C        0.178562000     -1.547789000     -2.572000000
C        0.774937000     -2.494094000     -1.700080000
H        0.282137000     -3.221435000     -1.072473000
H       -0.881539000     -1.399497000     -2.725704000
H        1.082283000      0.014229000     -3.873731000
H        2.876364000     -2.890765000     -1.162487000
C        3.535035000     -0.293549000     -0.090013000
C        2.754969000     -0.794616000      0.974214000
C        1.918886000      0.265220000      1.423690000
C        2.153910000      1.391774000      0.613594000
C        3.140740000      1.044080000     -0.342239000
H        3.520164000      1.688866000     -1.124467000
H        1.637618000      2.338011000      0.675877000
H        1.232295000      0.217567000      2.258430000
H        2.770849000     -1.807298000      1.362462000
H        4.287432000     -0.846315000     -0.633408000
C       -2.030488000     -1.668541000     -0.196778000
C       -2.179137000     -3.056497000     -0.226378000
C       -2.961507000     -0.845285000     -0.836899000
H       -1.469477000     -3.703320000      0.282681000
H       -2.845889000      0.234105000     -0.807224000
C       -3.251816000     -3.619973000     -0.906991000
C       -4.026873000     -1.408163000     -1.527397000
H       -3.375989000     -4.697148000     -0.933328000
H       -4.750358000     -0.776705000     -2.031504000
C       -4.161820000     -2.792518000     -1.555923000
H        3.421095000     -0.877381000     -2.927205000
S       -0.068352000     -2.447338000      2.338472000
Cl       1.435728000     -4.285290000      1.167871000
S       -1.233903000     -2.171541000      3.919052000
Cl      -0.416442000     -0.748835000      5.302773000
Cl       0.108861000      1.540739000     -1.625899000
Cl      -5.505819000     -3.504242000     -2.418313000

38
TableS7-36 Cp2TiCl(SArF)_S2Cl2 G(1M) = -4142.4090 Eh TransitionState Chrg 0 Mult 1 
Ti       1.275129000     -0.327439000     -0.838137000
S       -0.693406000     -0.850687000      0.659737000
C        2.175440000     -2.318416000     -1.741098000
C        2.448564000     -1.262793000     -2.658160000
C        1.216286000     -0.813507000     -3.182042000
C        0.182777000     -1.556013000     -2.569303000
C        0.781277000     -2.497931000     -1.694011000
H        0.290241000     -3.223822000     -1.063424000
H       -0.877700000     -1.409515000     -2.722049000
H        1.083057000      0.002639000     -3.877278000
H        2.883774000     -2.889025000     -1.156568000
C        3.537368000     -0.286524000     -0.093141000
C        2.759395000     -0.791992000      0.970772000
C        1.920185000      0.264142000      1.422199000
C        2.150746000      1.392810000      0.613508000
C        3.138675000      1.050131000     -0.342933000
H        3.515314000      1.697251000     -1.124563000
H        1.630904000      2.337024000      0.677193000
H        1.233946000      0.212807000      2.256969000
H        2.778812000     -1.805064000      1.357851000
H        4.291384000     -0.835875000     -0.637755000
C       -2.031458000     -1.665256000     -0.199422000
C       -2.177650000     -3.054308000     -0.231440000
C       -2.965158000     -0.839051000     -0.833395000
H       -1.464814000     -3.699572000      0.274907000
H       -2.847719000      0.239956000     -0.799425000
C       -3.252491000     -3.617904000     -0.908880000
C       -4.033284000     -1.399946000     -1.521879000
H       -3.390612000     -4.693332000     -0.945753000
H       -4.768099000     -0.781305000     -2.026014000
C       -4.155467000     -2.780816000     -1.544963000
H        3.423802000     -0.880984000     -2.928531000
S       -0.065775000     -2.446165000      2.333647000
Cl       1.445064000     -4.287206000      1.178885000
S       -1.238742000     -2.183050000      3.909942000
Cl      -0.434684000     -0.763672000      5.306505000
F       -5.193793000     -3.327857000     -2.205540000
Cl       0.114019000      1.540036000     -1.636403000

38
TableS7-37 Cp2TiCl(SPh)_S2Cl2 G(1M) = -4043.1540 Eh TransitionState Chrg 0 Mult 1 
Ti       1.272870000     -0.331575000     -0.833519000
S       -0.692049000     -0.856995000      0.671853000
C        2.174114000     -2.321025000     -1.736776000
C        2.439916000     -1.265914000     -2.656749000
C        1.203833000     -0.821450000     -3.176155000
C        0.175245000     -1.566258000     -2.557861000
C        0.780651000     -2.504938000     -1.683608000
H        0.293368000     -3.230571000     -1.049637000
H       -0.886642000     -1.423839000     -2.705179000
H        1.065111000     -0.006643000     -3.871887000
H        2.886166000     -2.888260000     -1.153425000
C        3.537578000     -0.280736000     -0.098380000
C        2.766401000     -0.787891000      0.969732000
C        1.925020000      0.265600000      1.423502000
C        2.147773000      1.394133000      0.612583000
C        3.132912000      1.054158000     -0.347783000
H        3.503281000      1.701787000     -1.131971000
H        1.624303000      2.336272000      0.677164000
H        1.242077000      0.212245000      2.260834000
H        2.790902000     -1.800883000      1.357088000
H        4.291038000     -0.828104000     -0.645760000
C       -2.032525000     -1.667239000     -0.193794000
C       -2.185395000     -3.054344000     -0.223518000
C       -2.953478000     -0.833417000     -0.834938000
H       -1.479545000     -3.701464000      0.289862000
H       -2.826722000      0.244628000     -0.799695000
C       -3.262504000     -3.602143000     -0.912935000
C       -4.017767000     -1.398330000     -1.528469000
H       -3.383098000     -4.681115000     -0.934974000
H       -4.730081000     -0.750817000     -2.031098000
C       -4.174720000     -2.781190000     -1.569677000
H        3.412780000     -0.881381000     -2.931838000
S       -0.050794000     -2.452954000      2.325964000
Cl       1.502170000     -4.277922000      1.183872000
S       -1.237687000     -2.203128000      3.895927000
Cl      -0.459154000     -0.767106000      5.290659000
Cl       0.106420000      1.532999000     -1.631216000
H       -5.010799000     -3.218066000     -2.107350000

42
TableS7-38 Cp2TiCl(SArOMe)_S2Cl2 G(1M) = -4157.6418 Eh TransitionState Chrg 0 Mult 1 
Ti       1.312224000     -0.341792000     -0.821692000
S       -0.654612000     -0.820099000      0.688146000
C        2.165425000     -2.353819000     -1.727086000
C        2.441235000     -1.307935000     -2.654422000
C        1.208066000     -0.842294000     -3.162128000
C        0.172492000     -1.562926000     -2.527910000
C        0.769532000     -2.508898000     -1.655288000
H        0.275844000     -3.221210000     -1.011397000
H       -0.888072000     -1.398932000     -2.662028000
H        1.077268000     -0.028057000     -3.859976000
H        2.873721000     -2.932550000     -1.150554000
C        3.583379000     -0.341939000     -0.102423000
C        2.809623000     -0.842305000      0.967632000
C        1.993191000      0.223718000      1.435578000
C        2.232109000      1.354040000      0.631363000
C        3.204299000      1.002575000     -0.337909000
H        3.581328000      1.648565000     -1.120219000
H        1.727072000      2.305464000      0.706238000
H        1.314434000      0.177059000      2.276607000
H        2.817257000     -1.857956000      1.348495000
H        4.321524000     -0.899681000     -0.660146000
C       -2.020460000     -1.594252000     -0.157508000
C       -2.206871000     -2.974300000     -0.203754000
C       -2.945858000     -0.744345000     -0.779450000
H       -1.509462000     -3.644150000      0.291872000
H       -2.805105000      0.331906000     -0.740729000
C       -3.301707000     -3.511034000     -0.874172000
C       -4.026176000     -1.275316000     -1.458321000
H       -3.425870000     -4.587320000     -0.888799000
H       -4.747783000     -0.630722000     -1.949762000
C       -4.212723000     -2.662903000     -1.510220000
H        3.418211000     -0.943234000     -2.941801000
S       -0.035411000     -2.449197000      2.336223000
Cl       1.461095000     -4.324694000      1.213509000
S       -1.219741000     -2.219044000      3.906046000
Cl      -0.427971000     -0.833180000      5.349391000
O       -5.306546000     -3.081296000     -2.195000000
C       -5.547501000     -4.486139000     -2.272187000
H       -4.723267000     -5.003402000     -2.780001000
H       -5.697416000     -4.918715000     -1.274627000
H       -6.461362000     -4.597383000     -2.857122000
Cl       0.199215000      1.554630000     -1.621940000

50
TableS7-39 Cp2TiCl(SArCl)_MorphNSCl G(1M) = -3931.4185 Eh TransitionState Chrg 0 Mult 1 
Ti       1.244796000      0.072613000     -1.970638000
C        2.189836000     -1.927814000     -2.802892000
C        2.604296000     -0.865852000     -3.657932000
C        1.459469000     -0.365804000     -4.315808000
C        0.336421000     -1.086705000     -3.849684000
C        0.795512000     -2.063783000     -2.930159000
H        0.216267000     -2.783860000     -2.371349000
H       -0.691911000     -0.902232000     -4.128387000
H        1.435820000      0.468077000     -5.002251000
H        2.795221000     -2.533355000     -2.142236000
C        3.398515000     -0.005465000     -0.946613000
C        2.462833000     -0.450281000      0.010727000
C        1.635295000      0.660473000      0.338154000
C        2.037221000      1.763908000     -0.437323000
C        3.115354000      1.348723000     -1.257617000
H        3.626402000      1.960610000     -1.989728000
H        1.569266000      2.736724000     -0.451840000
H        0.831303000      0.653183000      1.060756000
H        2.358245000     -1.464645000      0.385175000
H        4.179061000     -0.607641000     -1.388243000
C       -2.134924000     -1.138467000     -1.783113000
C       -2.352858000     -2.514799000     -1.869374000
C       -2.922372000     -0.254836000     -2.526282000
H       -1.748352000     -3.203584000     -1.285105000
H       -2.745324000      0.814823000     -2.462473000
C       -3.352299000     -3.005882000     -2.702042000
C       -3.917953000     -0.743386000     -3.363228000
H       -3.524728000     -4.074149000     -2.778399000
H       -4.530205000     -0.063568000     -3.945886000
C       -4.123508000     -2.116792000     -3.442269000
H        3.616053000     -0.508860000     -3.796472000
S       -0.884606000     -0.430892000     -0.716335000
S       -0.587812000     -2.093458000      0.987859000
Cl       1.253451000     -3.869878000     -0.056563000
N       -1.599733000     -1.746279000      2.245865000
C       -1.245638000     -0.819362000      3.325868000
H       -0.159020000     -0.684600000      3.330423000
H       -1.730048000      0.154486000      3.145386000
C       -3.018529000     -2.120443000      2.243240000
H       -3.176053000     -2.891851000      1.482552000
H       -3.626042000     -1.237780000      1.985277000
C       -3.415787000     -2.626838000      3.626270000
H       -4.494805000     -2.804857000      3.668954000
H       -2.887776000     -3.571298000      3.841386000
O       -3.119806000     -1.659890000      4.629550000
C       -1.723564000     -1.385620000      4.660324000
H       -1.562754000     -0.656214000      5.460424000
H       -1.159964000     -2.304714000      4.894671000
Cl       0.250782000      2.000386000     -2.875990000
Cl      -5.379571000     -2.736772000     -4.493132000

50
TableS7-40 Cp2TiCl(SArF)_MorphNSCl G(1M) = -3571.0735 Eh TransitionState Chrg 0 Mult 1 
Ti       1.245456000      0.071496000     -1.970856000
C        2.192252000     -1.932482000     -2.793804000
C        2.604054000     -0.874577000     -3.655091000
C        1.457602000     -0.379577000     -4.313970000
C        0.336172000     -1.099103000     -3.842063000
C        0.797854000     -2.070591000     -2.917800000
H        0.220374000     -2.788294000     -2.354150000
H       -0.692925000     -0.916652000     -4.119171000
H        1.431900000      0.450672000     -5.004710000
H        2.799368000     -2.533731000     -2.130785000
C        3.400471000      0.002188000     -0.948851000
C        2.467124000     -0.444669000      0.010047000
C        1.636240000      0.663586000      0.336813000
C        2.033517000      1.767395000     -0.440630000
C        3.112597000      1.354967000     -1.261100000
H        3.620562000      1.967525000     -1.994787000
H        1.561943000      2.738457000     -0.456279000
H        0.832790000      0.654300000      1.059966000
H        2.366429000     -1.458832000      0.386222000
H        4.182557000     -0.597948000     -1.390549000
C       -2.137880000     -1.133039000     -1.781715000
C       -2.356589000     -2.509917000     -1.868302000
C       -2.924741000     -0.245457000     -2.521986000
H       -1.751192000     -3.197981000     -1.284397000
H       -2.743638000      0.823290000     -2.455387000
C       -3.358565000     -2.999645000     -2.699283000
C       -3.922945000     -0.730739000     -3.358424000
H       -3.545434000     -4.064895000     -2.786873000
H       -4.543701000     -0.062132000     -3.945530000
C       -4.120088000     -2.101056000     -3.429052000
H        3.615128000     -0.516970000     -3.797009000
S       -0.883619000     -0.427432000     -0.716958000
S       -0.579578000     -2.090671000      0.983839000
Cl       1.272881000     -3.871227000     -0.037771000
N       -1.594695000     -1.751343000      2.241515000
C       -1.247720000     -0.820737000      3.320620000
H       -0.161559000     -0.682484000      3.328958000
H       -1.734369000      0.151272000      3.136029000
C       -3.012105000     -2.130452000      2.234619000
H       -3.164046000     -2.904307000      1.475270000
H       -3.621987000     -1.250712000      1.972097000
C       -3.412648000     -2.634935000      3.617312000
H       -4.491181000     -2.816782000      3.656545000
H       -2.881997000     -3.576943000      3.836697000
O       -3.123907000     -1.664554000      4.619441000
C       -1.728650000     -1.385309000      4.654604000
H       -1.573381000     -0.653425000      5.453545000
H       -1.162843000     -2.301913000      4.893338000
Cl       0.253506000      1.996282000     -2.886137000
F       -5.090744000     -2.576116000     -4.236580000

50
TableS7-41 Cp2TiCl(SPh)_MorphNSCl G(1M) = -3471.8188 Eh TransitionState Chrg 0 Mult 1 
Ti       1.250576000      0.061863000     -1.959610000
C        2.201131000     -1.940011000     -2.784588000
C        2.582659000     -0.884988000     -3.663226000
C        1.417123000     -0.409189000     -4.302790000
C        0.314165000     -1.136764000     -3.801584000
C        0.806077000     -2.094474000     -2.877976000
H        0.247917000     -2.813066000     -2.295907000
H       -0.722684000     -0.969159000     -4.058843000
H        1.367709000      0.414218000     -5.000415000
H        2.827590000     -2.528595000     -2.128022000
C        3.428554000      0.029579000     -0.987809000
C        2.526520000     -0.438194000     -0.008540000
C        1.683097000      0.652762000      0.341138000
C        2.040452000      1.766591000     -0.441992000
C        3.108428000      1.377683000     -1.288111000
H        3.586710000      2.001851000     -2.031884000
H        1.549830000      2.728342000     -0.443785000
H        0.897573000      0.625277000      1.083273000
H        2.453533000     -1.455758000      0.366268000
H        4.211480000     -0.554467000     -1.449187000
C       -2.134094000     -1.128047000     -1.728325000
C       -2.364366000     -2.500884000     -1.827514000
C       -2.916519000     -0.222672000     -2.450487000
H       -1.761051000     -3.199041000     -1.254101000
H       -2.723426000      0.843153000     -2.370656000
C       -3.378177000     -2.962059000     -2.662110000
C       -3.922554000     -0.699317000     -3.283862000
H       -3.553511000     -4.030935000     -2.743077000
H       -4.526481000      0.005366000     -3.848102000
C       -4.155844000     -2.067931000     -3.392630000
H       -4.942641000     -2.436316000     -4.044138000
H        3.586466000     -0.517834000     -3.830101000
S       -0.861274000     -0.440403000     -0.668013000
S       -0.513821000     -2.110839000      0.983380000
Cl       1.425265000     -3.861621000     -0.001391000
N       -1.558542000     -1.801948000      2.226868000
C       -1.263362000     -0.830590000      3.285247000
H       -0.178807000     -0.689230000      3.339036000
H       -1.740857000      0.133536000      3.042585000
C       -2.973385000     -2.186580000      2.169554000
H       -3.088992000     -2.989641000      1.434447000
H       -3.573781000     -1.320904000      1.844340000
C       -3.435749000     -2.639869000      3.550087000
H       -4.514537000     -2.824543000      3.546557000
H       -2.913654000     -3.570746000      3.829456000
O       -3.195945000     -1.631653000      4.527743000
C       -1.804075000     -1.346261000      4.615584000
H       -1.686756000     -0.584445000      5.392755000
H       -1.248538000     -2.251432000      4.914570000
Cl       0.231692000      1.973750000     -2.870195000

54
TableS7-42 Cp2TiCl(SArOMe)_MorphNSCl G(1M) = -3586.3062 Eh TransitionState Chrg 0 Mult 1 
Ti       1.266569000      0.061458000     -1.960214000
C        2.208330000     -1.949827000     -2.772682000
C        2.583596000     -0.904121000     -3.664871000
C        1.413190000     -0.433324000     -4.299497000
C        0.313645000     -1.154505000     -3.781781000
C        0.812124000     -2.103299000     -2.852350000
H        0.258776000     -2.816423000     -2.259028000
H       -0.725321000     -0.987186000     -4.030384000
H        1.358823000      0.383627000     -5.004288000
H        2.839168000     -2.532730000     -2.115118000
C        3.449533000      0.039127000     -1.001310000
C        2.555230000     -0.428557000     -0.014504000
C        1.709867000      0.660183000      0.336286000
C        2.058084000      1.772675000     -0.453095000
C        3.123200000      1.385091000     -1.303643000
H        3.594250000      2.008321000     -2.052795000
H        1.563455000      2.732386000     -0.455788000
H        0.928713000      0.631751000      1.083012000
H        2.488469000     -1.445128000      0.364544000
H        4.231322000     -0.543994000     -1.465849000
C       -2.127825000     -1.091223000     -1.708915000
C       -2.375611000     -2.463116000     -1.828708000
C       -2.913018000     -0.182561000     -2.416531000
H       -1.776791000     -3.176907000     -1.270141000
H       -2.715990000      0.882319000     -2.332637000
C       -3.393676000     -2.911101000     -2.651823000
C       -3.933197000     -0.628980000     -3.251755000
H       -3.596536000     -3.972236000     -2.757105000
H       -4.523861000      0.100184000     -3.793647000
C       -4.176860000     -2.000083000     -3.370819000
H        3.586357000     -0.539482000     -3.843238000
S       -0.840847000     -0.424607000     -0.659225000
S       -0.488340000     -2.105554000      0.969332000
Cl       1.488459000     -3.856149000      0.031825000
N       -1.551870000     -1.822380000      2.204237000
C       -1.284950000     -0.842617000      3.262277000
H       -0.202326000     -0.698096000      3.341301000
H       -1.758045000      0.119041000      3.001175000
C       -2.963961000     -2.211337000      2.115822000
H       -3.059973000     -3.020519000      1.384595000
H       -3.559498000     -1.350463000      1.769150000
C       -3.457837000     -2.655930000      3.487951000
H       -4.535647000     -2.844348000      3.459934000
H       -2.939642000     -3.582936000      3.786796000
O       -3.244916000     -1.639903000      4.463970000
C       -1.856119000     -1.349786000      4.582798000
H       -1.759573000     -0.581961000      5.356948000
H       -1.305745000     -2.251235000      4.901912000
Cl       0.246448000      1.970348000     -2.883146000
O       -5.145621000     -2.546966000     -4.151766000
C       -5.967326000     -1.661117000     -4.908436000
H       -6.531759000     -0.983855000     -4.253922000
H       -5.371241000     -1.074455000     -5.619873000
H       -6.662870000     -2.297647000     -5.457190000

38
TableS7-43 Cp2TiS4(CMe2)_Adduct1_TSInsertion G(1M) = -4663.8267 Eh TransitionState Chrg 0 Mult 1 
Ti       0.582217000     -0.023217000     -0.091553000
Cl       0.777379000      1.238738000      2.020188000
S       -1.552078000     -1.081101000     -1.247243000
S       -2.563934000     -1.040618000      2.059886000
S       -2.231200000      0.660949000      0.881273000
S       -2.479228000      2.200062000      2.454861000
S       -4.415562000      2.181633000      2.954587000
C        2.671162000     -1.013043000      0.415407000
C        2.206531000     -1.652426000     -0.770481000
C        1.049378000     -2.378259000     -0.449319000
C        0.788811000     -2.199732000      0.937773000
C        1.819026000     -1.406068000      1.472540000
H        1.900698000     -1.087220000      2.498858000
H       -0.060816000     -2.596468000      1.475261000
H        0.462824000     -2.968730000     -1.135263000
H        2.658397000     -1.598411000     -1.750279000
H        3.535342000     -0.368652000      0.504747000
C        1.644367000      2.033645000     -0.773091000
C        0.249174000      2.273556000     -0.826619000
C       -0.298425000      1.443405000     -1.822936000
C        0.750861000      0.663668000     -2.375959000
C        1.954176000      1.058294000     -1.741819000
H        2.942976000      0.679411000     -1.954354000
H        0.644015000     -0.087626000     -3.146241000
H       -1.341774000      1.398801000     -2.105476000
H       -0.298004000      2.945545000     -0.181122000
H        2.337327000      2.494168000     -0.084336000
Cl      -5.494862000      3.308584000      1.507816000
S       -2.327897000     -2.799596000     -0.398791000
C       -3.505033000     -2.136316000      0.904456000
C       -3.912261000     -3.346678000      1.747442000
H       -3.055419000     -3.797595000      2.258010000
H       -4.365227000     -4.104627000      1.098717000
C       -4.703395000     -1.450136000      0.273519000
H       -5.264157000     -2.180048000     -0.319535000
H       -5.351870000     -1.040969000      1.056269000
H       -4.398056000     -0.632929000     -0.383358000
H       -4.655926000     -3.045868000      2.492438000

30
TableS7-44 Cp2TiS5_Adduct1_TSInsertion G(1M) = -4944.1893 Eh TransitionState Chrg 0 Mult 1 
Ti       0.521285000      0.031183000     -0.105967000
Cl       0.775558000      1.260279000      2.035817000
S       -1.601334000     -0.916520000     -1.431762000
S       -2.459515000     -2.639126000     -0.688341000
S       -3.914248000     -1.877940000      0.677670000
S       -2.737385000     -0.849766000      1.992887000
S       -2.231884000      0.887410000      0.826481000
S       -2.228246000      2.380240000      2.394404000
S       -4.161650000      2.764325000      2.814039000
C        2.511030000     -1.073572000      0.529619000
C        2.125193000     -1.651861000     -0.712783000
C        0.913728000     -2.332231000     -0.519767000
C        0.546096000     -2.197006000      0.848956000
C        1.556811000     -1.468642000      1.497488000
H        1.566037000     -1.194244000      2.539799000
H       -0.352572000     -2.590168000      1.302421000
H        0.366377000     -2.870362000     -1.277207000
H        2.662239000     -1.588278000     -1.647728000
H        3.388292000     -0.468963000      0.716092000
C        1.717627000      2.047022000     -0.705236000
C        0.338384000      2.350591000     -0.823251000
C       -0.195530000      1.558333000     -1.857459000
C        0.842193000      0.733837000     -2.364460000
C        2.030131000      1.066827000     -1.666112000
H        3.011151000      0.648356000     -1.835421000
H        0.741189000     -0.001802000     -3.150490000
H       -1.223825000      1.567858000     -2.193395000
H       -0.207296000      3.045587000     -0.200741000
H        2.396984000      2.471137000      0.019106000
Cl      -4.870352000      4.135600000      1.370672000

32
TableS7-45 Cp2TiS4CF2_S2Cl2 G(1M) = -4783.7538 Eh TransitionState Chrg 0 Mult 1 
Ti       0.090855000     -0.146641000     -0.360803000
Cl       0.890704000      2.122813000      2.638849000
S       -1.551201000     -1.051961000     -1.907230000
S       -2.732615000     -2.547230000     -1.078303000
S       -3.141244000     -0.814562000      1.529055000
S       -2.027787000      0.753077000      0.710817000
S       -1.810412000      1.970321000      2.787466000
S       -3.534909000      1.769253000      3.724331000
C        1.775186000     -0.800134000      1.142453000
C        1.915578000     -1.603999000     -0.022987000
C        0.766872000     -2.421102000     -0.133354000
C       -0.080734000     -2.123682000      0.959524000
C        0.542985000     -1.127733000      1.747937000
H        0.146201000     -0.648183000      2.632612000
H       -1.042214000     -2.574648000      1.148367000
H        0.559719000     -3.130702000     -0.922484000
H        2.762647000     -1.613170000     -0.693740000
H        2.462937000     -0.054600000      1.514711000
C        1.544325000      1.693902000     -0.607018000
C        0.231001000      2.208444000     -0.703913000
C       -0.366033000      1.675277000     -1.872479000
C        0.585470000      0.830068000     -2.503276000
C        1.764473000      0.848817000     -1.724257000
H        2.681880000      0.328795000     -1.958114000
H        0.435685000      0.275877000     -3.420407000
H       -1.373808000      1.864443000     -2.216804000
H       -0.215899000      2.885314000      0.012622000
H        2.230506000      1.923283000      0.195148000
Cl      -5.011685000      3.232275000      3.186630000
C       -3.882615000     -1.539570000     -0.017987000
F       -4.806674000     -2.425542000      0.437965000
F       -4.510008000     -0.595105000     -0.738732000

32
TableS7-46 Cp2TiS4CH2_S2Cl2 G(1M) = -4585.2546 Eh TransitionState Chrg 0 Mult 1 
Ti       0.086344000     -0.159043000     -0.363474000
Cl       0.898683000      2.125611000      2.646745000
S       -1.554613000     -1.077792000     -1.893367000
S       -2.759591000     -2.541237000     -1.032763000
S       -3.116371000     -0.839681000      1.557522000
S       -2.001870000      0.740830000      0.759511000
S       -1.807367000      1.981971000      2.792101000
S       -3.547422000      1.738588000      3.694063000
C        1.783637000     -0.798288000      1.135045000
C        1.923136000     -1.601998000     -0.030361000
C        0.779704000     -2.428226000     -0.133133000
C       -0.063456000     -2.135382000      0.963579000
C        0.556695000     -1.132536000      1.746794000
H        0.161540000     -0.653606000      2.632541000
H       -1.022081000     -2.590791000      1.155087000
H        0.571604000     -3.139373000     -0.920644000
H        2.766384000     -1.605908000     -0.705962000
H        2.466894000     -0.046424000      1.502767000
C        1.534288000      1.688330000     -0.611516000
C        0.218927000      2.199085000     -0.699461000
C       -0.382782000      1.667156000     -1.866016000
C        0.567000000      0.827382000     -2.504845000
C        1.750560000      0.847199000     -1.732125000
H        2.667739000      0.329637000     -1.972241000
H        0.413281000      0.273714000     -3.421494000
H       -1.393395000      1.852432000     -2.203060000
H       -0.224409000      2.873017000      0.021897000
H        2.222774000      1.916780000      0.188932000
Cl      -5.088004000      3.117071000      3.071451000
C       -3.856353000     -1.492628000      0.016167000
H       -4.672826000     -2.148746000      0.343564000
H       -4.262877000     -0.669983000     -0.579260000

52
TableS7-47 Cp2TiS4CPh2_S2Cl2 G(1M) = -5047.1236 Eh TransitionState Chrg 0 Mult 1 
Ti       2.488489000      0.886451000     -0.040360000
Cl       2.480087000      3.612423000      3.199483000
S        1.384007000     -0.430416000     -1.752274000
S        0.283633000     -1.998591000     -0.946038000
C       -1.238925000     -1.179362000     -0.179414000
S       -0.769316000     -0.273618000      1.401284000
S        0.159420000      1.424352000      0.636942000
S        0.038992000      2.793985000      2.734887000
S       -1.616552000      2.292606000      3.648479000
C        3.945979000      0.711404000      1.814686000
C        4.480899000     -0.092934000      0.769977000
C        3.579184000     -1.155691000      0.528965000
C        2.488548000     -1.004268000      1.414621000
C        2.715957000      0.145982000      2.209030000
H        2.063188000      0.553699000      2.968975000
H        1.622089000     -1.644211000      1.455320000
H        3.685972000     -1.929966000     -0.218113000
H        5.424979000      0.060849000      0.267135000
H        4.376001000      1.604918000      2.244338000
C        3.570624000      2.992312000     -0.126380000
C        2.217948000      3.227942000     -0.458767000
C        1.940320000      2.563963000     -1.680646000
C        3.129389000      1.919942000     -2.106210000
C        4.135246000      2.186592000     -1.147965000
H        5.161595000      1.854193000     -1.203033000
H        3.244892000      1.327059000     -3.003939000
H        0.983464000      2.526780000     -2.183676000
H        1.532905000      3.823256000      0.131420000
H        4.056627000      3.374775000      0.759683000
Cl      -3.377593000      3.461561000      3.118220000
C       -2.043118000     -2.369981000      0.327170000
C       -3.344448000     -2.604320000     -0.124749000
C       -1.475655000     -3.254860000      1.255096000
C       -4.061451000     -3.698951000      0.345109000
C       -2.199332000     -4.344328000      1.723178000
C       -3.495131000     -4.570236000      1.269754000
H       -3.796353000     -1.930162000     -0.843787000
H       -0.462370000     -3.091580000      1.610080000
H       -5.071690000     -3.868423000     -0.015469000
H       -1.746507000     -5.018507000      2.443910000
C       -2.002888000     -0.286314000     -1.143438000
C       -2.868795000      0.699490000     -0.655770000
C       -1.946439000     -0.501642000     -2.522707000
C       -3.645110000      1.455643000     -1.525236000
C       -2.725247000      0.257137000     -3.390897000
C       -3.573859000      1.241769000     -2.898181000
H       -2.942434000      0.876711000      0.412631000
H       -1.296075000     -1.272192000     -2.921168000
H       -4.305102000      2.217467000     -1.121121000
H       -2.662410000      0.073818000     -4.459593000
H       -4.060651000     -5.422279000      1.635264000
H       -4.175951000      1.837837000     -3.577862000

38
TableS7-48 Cp2TiS4C(CF3)2_S2Cl2 G(1M) = -5259.3499 Eh TransitionState Chrg 0 Mult 1 
Ti       0.108863000     -0.121041000     -0.397898000
Cl       0.885796000      2.044158000      2.746863000
S       -1.527254000     -0.901757000     -2.008441000
S       -2.819858000     -2.354195000     -1.289888000
S       -3.130340000     -0.707730000      1.403637000
S       -1.993570000      0.846726000      0.590044000
S       -1.806639000      2.035330000      2.693263000
S       -3.600104000      1.991719000      3.518964000
C        1.676708000     -0.866037000      1.188135000
C        1.881634000     -1.630104000      0.006346000
C        0.727630000     -2.416740000     -0.213928000
C       -0.185990000     -2.144518000      0.831482000
C        0.399548000     -1.189134000      1.695917000
H       -0.045561000     -0.737592000      2.572416000
H       -1.162352000     -2.589917000      0.940759000
H        0.559782000     -3.091876000     -1.041970000
H        2.772558000     -1.631573000     -0.604928000
H        2.351015000     -0.149986000      1.635641000
C        1.653721000      1.654800000     -0.535556000
C        0.370501000      2.235868000     -0.657328000
C       -0.212150000      1.768687000     -1.861560000
C        0.716883000      0.896999000     -2.488104000
C        1.869848000      0.834638000     -1.672094000
H        2.768841000      0.279168000     -1.895441000
H        0.571768000      0.380015000     -3.427554000
H       -1.197874000      2.017206000     -2.231286000
H       -0.065691000      2.913696000      0.065135000
H        2.323797000      1.825412000      0.294603000
Cl      -4.887761000      3.585433000      2.894615000
C       -4.944857000     -0.533887000     -0.765047000
C       -3.956162000     -1.504120000     -0.050281000
C       -4.737124000     -2.700907000      0.596503000
F       -3.904377000     -3.457117000      1.339104000
F       -5.721075000     -2.267688000      1.398937000
F       -5.279797000     -3.496488000     -0.336339000
F       -5.739712000      0.099560000      0.112614000
F       -5.733729000     -1.202649000     -1.624859000
F       -4.280390000      0.401354000     -1.461220000

34
TableS7-49 Cp2TiS4(CN)2_S2Cl2 G(1M) = -4769.6807 Eh TransitionState Chrg 0 Mult 1 
Ti       0.085377000     -0.158296000     -0.346991000
Cl       0.837219000      2.053381000      2.653787000
S       -1.575509000     -1.070027000     -1.893103000
S       -2.758262000     -2.547740000     -1.068197000
S       -3.095527000     -0.850543000      1.584861000
S       -2.009117000      0.725232000      0.765343000
S       -1.867307000      1.989437000      2.812655000
S       -3.654484000      1.853929000      3.641920000
C        1.787728000     -0.818868000      1.129487000
C        1.932790000     -1.598975000     -0.051023000
C        0.794789000     -2.428871000     -0.171296000
C       -0.050013000     -2.165560000      0.933159000
C        0.564912000     -1.177241000      1.737480000
H        0.169259000     -0.720972000      2.634839000
H       -1.001771000     -2.637877000      1.119877000
H        0.593716000     -3.126745000     -0.972399000
H        2.776318000     -1.584477000     -0.725966000
H        2.467350000     -0.070859000      1.511638000
C        1.518685000      1.692902000     -0.602969000
C        0.200473000      2.200197000     -0.679332000
C       -0.410169000      1.669581000     -1.841689000
C        0.538174000      0.834660000     -2.490543000
C        1.729020000      0.857673000     -1.729348000
H        2.647274000      0.348117000     -1.981914000
H        0.379978000      0.286490000     -3.410052000
H       -1.425145000      1.852681000     -2.169330000
H       -0.240184000      2.871301000      0.046423000
H        2.215534000      1.921883000      0.190121000
Cl      -5.039864000      3.325602000      2.956551000
C       -3.925489000     -1.531823000      0.045408000
C       -4.543699000     -0.471128000     -0.723782000
N       -4.988271000      0.391304000     -1.352012000
C       -4.888987000     -2.497309000      0.541800000
N       -5.605732000     -3.304136000      0.955860000

34
TableS7-50 Cp2TiS4CHNO2_ax_S2Cl2 G(1M) = -4789.7509 Eh TransitionState Chrg 0 Mult 1 
Ti       0.943385000      0.029524000     -0.875557000
S       -1.066676000      0.460402000      0.605775000
S       -2.524113000     -1.031054000      0.304854000
C       -3.240299000     -0.656313000     -1.324193000
S       -2.184817000     -0.766382000     -2.829026000
S       -0.705705000      0.660692000     -2.539874000
C        2.428944000     -1.622889000     -1.676999000
C        1.158703000     -1.935052000     -2.212549000
C        0.302644000     -2.253967000     -1.131760000
C        1.040867000     -2.143077000      0.069570000
C        2.354552000     -1.747239000     -0.261722000
H        3.139316000     -1.563251000      0.457748000
H        0.676403000     -2.277328000      1.078928000
H       -0.736554000     -2.530013000     -1.214960000
H        0.882235000     -1.914557000     -3.257627000
H        3.306916000     -1.361584000     -2.250016000
C        0.955295000      2.442292000     -0.859200000
C        1.788056000      2.020512000     -1.929967000
C        2.880405000      1.314136000     -1.376196000
C        2.721031000      1.283518000      0.031825000
C        1.535699000      1.986905000      0.349872000
H        1.159476000      2.129758000      1.354526000
H        3.363106000      0.811645000      0.761274000
H        3.705652000      0.894199000     -1.932369000
H        1.621287000      2.214268000     -2.981265000
H        0.031118000      2.997145000     -0.953153000
H       -3.989922000     -1.446781000     -1.464114000
N       -4.029672000      0.658440000     -1.331127000
O       -5.207996000      0.566085000     -1.632551000
O       -3.418941000      1.675766000     -1.063067000
Cl      -3.521604000      1.957049000      3.983675000
S       -2.731760000      0.020431000      3.591441000
S       -0.859977000      0.091274000      2.908243000
Cl       1.837620000     -0.383868000      2.768755000

34
TableS7-51 Cp2TiS4CH(CHO)_ax_S2Cl2 G(1M) = -4698.5544 Eh TransitionState Chrg 0 Mult 1 
Ti       1.264119000     -0.150781000      0.037183000
S       -0.493156000      0.501211000      1.725006000
S       -2.204458000     -0.687840000      1.473291000
C       -2.980150000      0.033313000     -0.025996000
S       -2.113112000     -0.218959000     -1.649814000
S       -0.353359000      0.876181000     -1.449237000
C        2.347821000     -2.190968000      0.480906000
C        2.368533000     -2.000137000     -0.928664000
C        1.034981000     -2.041137000     -1.396981000
C        0.193550000     -2.258807000     -0.281048000
C        1.002729000     -2.352905000      0.876159000
H        0.673892000     -2.477766000      1.899131000
H       -0.881789000     -2.331876000     -0.312825000
H        0.710184000     -1.908842000     -2.419986000
H        3.248481000     -1.873841000     -1.542847000
H        3.190353000     -2.200523000      1.157287000
C        3.372609000      0.783075000     -0.537414000
C        3.310267000      0.674804000      0.874735000
C        2.307092000      1.558744000      1.334294000
C        1.741945000      2.206369000      0.208140000
C        2.400533000      1.722236000     -0.952540000
H        2.199523000      2.023828000     -1.971976000
H        0.940426000      2.932174000      0.226138000
H        2.038421000      1.691595000      2.374268000
H        3.901520000      0.039004000      1.517593000
H        4.060363000      0.261010000     -1.186344000
H       -3.910988000     -0.543518000     -0.128524000
C       -3.350897000      1.495114000      0.152539000
O       -4.498979000      1.857875000      0.194291000
H       -2.497034000      2.197847000      0.226570000
Cl       2.365777000     -0.971088000      3.654498000
S       -0.158090000     -0.054748000      4.025889000
S       -1.958841000      0.000940000      4.845929000
Cl      -2.555001000      1.955778000      5.492596000

33
TableS7-52 Cp2TiS4CHCN_ax_S2Cl2 G(1M) = -4677.4760 Eh TransitionState Chrg 0 Mult 1 
Ti       0.093125000     -0.149720000     -0.345363000
Cl       0.865602000      2.062852000      2.635725000
S       -1.559670000     -1.055263000     -1.885173000
S       -2.760355000     -2.527737000     -1.050331000
S       -3.115102000     -0.839384000      1.565978000
S       -2.002934000      0.742526000      0.774872000
S       -1.852209000      1.974278000      2.809917000
S       -3.636650000      1.799856000      3.646768000
C        1.800056000     -0.816671000      1.126026000
C        1.930514000     -1.604000000     -0.051379000
C        0.784889000     -2.425477000     -0.159330000
C       -0.050638000     -2.147716000      0.948115000
C        0.577793000     -1.160071000      1.742997000
H        0.190001000     -0.692747000      2.638040000
H       -1.008111000     -2.605570000      1.140440000
H        0.571728000     -3.124493000     -0.956192000
H        2.769095000     -1.599635000     -0.732668000
H        2.486946000     -0.070506000      1.498525000
C        1.531932000      1.698020000     -0.606273000
C        0.214502000      2.206935000     -0.686241000
C       -0.394630000      1.674353000     -1.848266000
C        0.553344000      0.835577000     -2.492775000
C        1.742650000      0.858656000     -1.729047000
H        2.659970000      0.345075000     -1.976948000
H        0.395581000      0.283922000     -3.410090000
H       -1.408968000      1.857374000     -2.177547000
H       -0.226360000      2.879885000      0.037523000
H        2.226158000      1.926844000      0.189091000
Cl      -5.064273000      3.236119000      2.955550000
C       -3.893453000     -1.508662000      0.029244000
H       -4.629807000     -2.233663000      0.404754000
C       -4.561319000     -0.478517000     -0.732958000
N       -5.071347000      0.352221000     -1.354703000

32
TableS7-53 Cp2TiS4CHF_ax_S2Cl2 G(1M) = -4684.5004 Eh TransitionState Chrg 0 Mult 1 
Ti       0.098441000     -0.138502000     -0.352191000
Cl       0.898181000      2.068297000      2.654463000
S       -1.560109000     -1.018356000     -1.886774000
S       -2.742622000     -2.521282000     -1.069515000
S       -3.134821000     -0.829356000      1.537496000
S       -2.017393000      0.749346000      0.729389000
S       -1.825036000      1.960626000      2.773174000
S       -3.595226000      1.820715000      3.646534000
C        1.792463000     -0.819749000      1.128902000
C        1.919001000     -1.610228000     -0.047003000
C        0.765101000     -2.419849000     -0.157838000
C       -0.071615000     -2.130998000      0.945710000
C        0.563741000     -1.148273000      1.740943000
H        0.176273000     -0.675246000      2.633133000
H       -1.035017000     -2.577183000      1.135641000
H        0.546730000     -3.117783000     -0.954295000
H        2.759942000     -1.615294000     -0.725471000
H        2.485909000     -0.080664000      1.503405000
C        1.553572000      1.700664000     -0.591606000
C        0.240615000      2.218953000     -0.678814000
C       -0.362119000      1.696710000     -1.848979000
C        0.584395000      0.854493000     -2.490637000
C        1.767235000      0.864977000     -1.716804000
H        2.682458000      0.344740000     -1.958638000
H        0.429373000      0.307245000     -3.410930000
H       -1.371465000      1.889730000     -2.186481000
H       -0.201488000      2.890173000      0.045818000
H        2.242335000      1.920035000      0.211162000
Cl      -5.004005000      3.302661000      2.996138000
C       -3.877097000     -1.572032000      0.031649000
F       -4.599315000     -0.648360000     -0.675445000
H       -4.557266000     -2.338399000      0.438759000

40
TableS7-54 Cp2TiS4C(OMe)2_Twist_S2Cl2 G(1M) = -4814.2169 Eh TransitionState Chrg 0 Mult 1 
Ti       0.018056000     -0.196418000     -0.422840000
Cl       0.895508000      2.294609000      2.800540000
S       -1.526562000     -1.191518000     -2.003141000
S       -2.714401000     -2.625048000     -1.089636000
S       -3.173195000     -0.881051000      1.477570000
S       -2.085467000      0.666601000      0.617798000
S       -1.713488000      1.936946000      2.739213000
S       -3.291423000      1.628730000      3.853319000
C        1.686212000     -0.730641000      1.162083000
C        1.887200000     -1.562058000      0.024601000
C        0.774707000     -2.430005000     -0.085528000
C       -0.113469000     -2.129734000      0.971521000
C        0.449462000     -1.081791000      1.741175000
H        0.012616000     -0.598764000      2.604947000
H       -1.064928000     -2.606314000      1.146458000
H        0.615843000     -3.172284000     -0.855474000
H        2.751549000     -1.557806000     -0.624110000
H        2.339242000      0.046228000      1.533158000
C        1.417202000      1.706128000     -0.593855000
C        0.090766000      2.175123000     -0.723075000
C       -0.454936000      1.634556000     -1.914768000
C        0.541738000      0.831070000     -2.525824000
C        1.696961000      0.878514000     -1.711050000
H        2.636596000      0.388478000     -1.920680000
H        0.435238000      0.279352000     -3.450576000
H       -1.461210000      1.784278000     -2.281278000
H       -0.398310000      2.837493000     -0.020171000
H        2.073453000      1.955497000      0.227441000
Cl      -4.933987000      3.040800000      3.592434000
C       -3.960747000     -1.604792000     -0.102715000
O       -4.866865000     -2.485419000      0.471366000
O       -4.490753000     -0.666783000     -0.942642000
C       -5.736839000     -3.187768000     -0.445865000
H       -5.199012000     -3.997108000     -0.949183000
H       -6.532122000     -3.599927000      0.176906000
H       -6.154547000     -2.504771000     -1.191565000
C       -5.494002000      0.203115000     -0.366821000
H       -6.268456000     -0.375300000      0.146664000
H       -5.035327000      0.906888000      0.334785000
H       -5.921115000      0.740689000     -1.214236000

48
TableS7-55 Cp2TiS4C(NMe2)2_Twist_S2Cl2 G(1M) = -4852.9916 Eh TransitionState Chrg 0 Mult 1 
Ti       0.158559000     -0.125079000     -0.410614000
Cl       1.234374000      2.350587000      2.781323000
S       -1.431715000     -0.982572000     -2.009736000
S       -2.694344000     -2.400919000     -1.201080000
S       -3.262047000     -0.357129000      1.243369000
S       -1.873685000      1.015745000      0.505216000
S       -1.392763000      2.115023000      2.735753000
S       -2.921401000      1.733052000      3.888379000
C        1.739551000     -0.838905000      1.205501000
C        1.798143000     -1.741554000      0.106569000
C        0.560126000     -2.422689000      0.032655000
C       -0.263138000     -1.932427000      1.071250000
C        0.465786000     -0.957586000      1.796365000
H        0.114411000     -0.368768000      2.632722000
H       -1.283228000     -2.225086000      1.261682000
H        0.277244000     -3.161367000     -0.704327000
H        2.646609000     -1.902695000     -0.543576000
H        2.512205000     -0.161444000      1.539755000
C        1.771651000      1.605684000     -0.556951000
C        0.513755000      2.210462000     -0.770470000
C       -0.026609000      1.691587000     -1.974986000
C        0.905200000      0.764851000     -2.508679000
C        2.014366000      0.713536000     -1.632309000
H        2.901509000      0.112749000     -1.771579000
H        0.784994000      0.194693000     -3.420185000
H       -0.987382000      1.943823000     -2.402332000
H        0.064836000      2.945414000     -0.114578000
H        2.406296000      1.808259000      0.293782000
Cl      -4.545955000      3.203573000      3.885998000
C       -4.077748000     -1.382421000     -0.171771000
N       -4.807385000     -2.410601000      0.487115000
N       -4.922453000     -0.618057000     -1.001994000
C       -4.113640000     -3.377391000      1.341832000
H       -4.706530000     -4.298175000      1.375352000
H       -3.129385000     -3.621157000      0.941486000
H       -3.994968000     -3.005752000      2.371218000
C       -6.116954000     -2.053044000      1.052677000
H       -6.663728000     -1.398883000      0.375253000
H       -6.686445000     -2.976680000      1.200708000
H       -6.016565000     -1.547728000      2.026262000
C       -4.613945000      0.766862000     -1.337006000
H       -4.459715000      1.357969000     -0.433393000
H       -3.736925000      0.866019000     -1.994906000
H       -5.483537000      1.176839000     -1.861146000
C       -5.506940000     -1.345168000     -2.134693000
H       -4.830999000     -1.354954000     -3.003712000
H       -5.721227000     -2.377833000     -1.852781000
H       -6.444270000     -0.853115000     -2.418336000

44
TableS7-56 Cp2TiS4C(COOMe)2_Twist_S2Cl2 G(1M) = -5040.8864 Eh TransitionState Chrg 0 Mult 1 
Ti       2.004283000     -0.322914000     -0.558158000
S        0.355993000     -0.129011000     -2.455356000
S       -1.020026000      1.379572000     -2.021843000
C       -2.135185000      0.539250000     -0.809002000
S       -1.381828000      0.414483000      0.898179000
S        0.006420000     -1.099542000      0.603721000
C        2.118492000      1.267654000      1.215865000
C        1.512177000      1.915348000      0.114580000
C        2.454138000      1.974689000     -0.939975000
C        3.645443000      1.361384000     -0.495947000
C        3.438531000      0.924286000      0.841657000
H        4.167414000      0.438690000      1.474535000
H        4.535048000      1.245044000     -1.097995000
H        2.301124000      2.367950000     -1.935948000
H        0.497782000      2.281057000      0.083553000
H        1.645683000      1.053155000      2.164419000
C        1.844461000     -2.643299000     -1.194923000
C        2.460726000     -2.596305000      0.083103000
C        3.693310000     -1.918217000     -0.055471000
C        3.838576000     -1.536511000     -1.413410000
C        2.699718000     -1.991421000     -2.116571000
H        2.534745000     -1.840840000     -3.175518000
H        4.653662000     -0.990463000     -1.865575000
H        4.408842000     -1.745127000      0.734986000
H        2.059477000     -3.007873000      0.999720000
H        0.881152000     -3.080353000     -1.419975000
C       -3.347993000      1.481025000     -0.673161000
O       -4.477340000      1.153826000     -0.929608000
O       -2.961833000      2.689106000     -0.242522000
C       -4.032700000      3.657590000     -0.101108000
H       -4.761693000      3.301710000      0.630929000
H       -3.547764000      4.570782000      0.241403000
H       -4.525048000      3.811498000     -1.064384000
C       -2.681924000     -0.803940000     -1.352910000
O       -2.658639000     -1.109822000     -2.515709000
O       -3.220441000     -1.524116000     -0.369233000
C       -3.868445000     -2.742468000     -0.802952000
H       -4.248119000     -3.204251000      0.107894000
H       -4.683199000     -2.505104000     -1.491905000
H       -3.146400000     -3.394595000     -1.301251000
Cl       3.722083000      0.775937000     -3.845388000
S        1.082490000      0.802935000     -4.541230000
S       -0.560428000      1.492261000     -5.394124000
Cl      -1.623259000      0.029462000     -6.542954000
