37
[[Ru]-vinylidene]OTf (M06)
Ru      -1.068411000     -0.773855000     -0.295137000
H       -3.327807000     -2.216431000     -1.712454000
C       -2.361415000     -1.775891000     -1.915232000
C       -1.125766000     -2.438655000     -1.887198000
H       -2.868431000      0.371429000     -2.350067000
H       -0.969361000     -3.483411000     -1.653570000
C       -0.094342000     -1.487659000     -2.196096000
H        0.963487000     -1.698127000     -2.263002000
C       -0.720039000     -0.242273000     -2.451082000
H       -0.218095000      0.682308000     -2.704038000
C       -2.116836000     -0.397528000     -2.234822000
P        0.097801000     -2.191576000      1.209508000
H       -0.562781000     -3.407102000      1.465027000
H        0.345800000     -1.724889000      2.505568000
H        1.357989000     -2.627574000      0.779488000
P       -2.663060000     -0.383776000      1.188275000
C       -0.208340000      0.777707000      0.239048000
C        0.301915000      1.971059000      0.403296000
F       -2.884727000     -1.358980000      2.409159000
F       -2.707022000      0.962612000      1.997517000
F       -4.143480000     -0.372350000      0.654769000
C       -0.420692000      3.183445000     -0.025019000
O       -0.027128000      4.303823000      0.166118000
O       -1.562137000      2.887012000     -0.658279000
C       -2.334759000      4.002807000     -1.103510000
H       -2.625114000      4.631484000     -0.258879000
H       -3.217647000      3.582095000     -1.580893000
H       -1.767438000      4.600835000     -1.820066000
H        1.298014000      2.095171000      0.829764000
O        2.209344000     -0.244693000      1.547922000
S        3.469929000      0.279462000      1.009222000
O        4.677639000     -0.338196000      1.545929000
O        3.505155000      1.737836000      0.878280000
C        3.439756000     -0.300889000     -0.749167000
F        3.257909000     -1.619663000     -0.801426000
F        2.450142000      0.275364000     -1.424894000
F        4.580686000     -0.011013000     -1.355815000
37
[Ru]-C(OTf)=CHCOOMe (M06)
Ru       0.797681000     -0.908802000      0.151280000
H        2.948724000     -2.484081000      1.538931000
C        1.956612000     -2.087715000      1.705411000
C        0.741002000     -2.751838000      1.452069000
H        2.363256000     -0.033842000      2.523300000
H        0.634804000     -3.750393000      1.049497000
C       -0.335750000     -1.875576000      1.814432000
H       -1.388400000     -2.115055000      1.776379000
C        0.241436000     -0.675456000      2.318696000
H       -0.304942000      0.192708000      2.662594000
C        1.647284000     -0.787867000      2.229491000
P       -0.059443000     -2.039531000     -1.704008000
H        0.672714000     -3.141698000     -2.192443000
H       -0.293917000     -1.366465000     -2.919283000
H       -1.316756000     -2.655112000     -1.534483000
P        2.511928000     -0.144428000     -0.962483000
C       -0.346996000      0.743201000     -0.351918000
C       -0.252611000      2.073084000     -0.186767000
F        3.132412000     -0.977935000     -2.174380000
F        2.578909000      1.257605000     -1.712064000
F        3.873665000      0.020182000     -0.156805000
C        0.869897000      2.828376000      0.365153000
O        0.925358000      4.036055000      0.313106000
O        1.842943000      2.090858000      0.925843000
C        2.996164000      2.813051000      1.351228000
H        3.476357000      3.301692000      0.498683000
H        3.671608000      2.074666000      1.782546000
H        2.732719000      3.566944000      2.095741000
H       -1.038848000      2.729880000     -0.543563000
O       -1.570480000      0.306395000     -1.035563000
S       -3.074297000      0.788634000     -0.876184000
O       -3.794204000      0.187109000     -1.964195000
O       -3.221990000      2.180418000     -0.542378000
C       -3.536260000     -0.155912000      0.654663000
F       -3.405562000     -1.447941000      0.435569000
F       -2.748461000      0.210907000      1.647348000
F       -4.785571000      0.121906000      0.952869000
39
[Ru]-alkyne + methylpropiolate (M06)
Ru      -1.081889000     -0.785240000     -0.235425000
H       -3.792359000      0.279756000      0.267620000
C       -3.289621000     -0.498815000     -0.289444000
C       -3.001309000     -1.823423000      0.174553000
H       -2.861619000      0.499877000     -2.233368000
H       -3.272865000     -2.239242000      1.134411000
C       -2.362944000     -2.517295000     -0.890363000
H       -2.025912000     -3.545407000     -0.861804000
C       -2.221558000     -1.630441000     -1.989838000
H       -1.765886000     -1.861926000     -2.942065000
C       -2.810644000     -0.387232000     -1.617163000
P        0.610091000     -2.347624000      0.307515000
H        0.210338000     -3.375198000      1.180239000
H        1.782567000     -1.891064000      0.931780000
H        1.136005000     -3.075322000     -0.772258000
P       -0.755903000      0.210024000      1.707499000
C        0.585341000      0.061360000     -1.432769000
C       -0.190747000      0.994095000     -1.150959000
F        0.168332000      1.485767000      1.832925000
F       -2.018372000      0.794460000      2.443235000
F       -0.154607000     -0.583773000      2.933322000
C       -0.553882000      2.408127000     -1.116840000
O        0.129384000      3.266952000     -1.607121000
O       -1.700176000      2.608693000     -0.474765000
C       -2.125325000      3.974465000     -0.375819000
H       -1.396342000      4.555589000      0.192245000
H       -3.080372000      3.950718000      0.143053000
H       -2.240606000      4.406544000     -1.371473000
H        1.474654000     -0.415705000     -1.812441000
H        2.516963000      2.657952000      0.771038000
C        2.988469000      1.772218000      0.407629000
C        3.516181000      0.776475000     -0.005073000
C        4.061246000     -0.446571000     -0.549433000
O        3.360967000     -1.266611000     -1.097048000
O        5.362015000     -0.648077000     -0.429565000
C        6.188315000      0.325698000      0.225332000
H        6.147509000      1.281953000     -0.300261000
H        7.198430000     -0.074982000      0.184520000
H        5.882966000      0.453314000      1.266037000
39
[Ru]-intermediate B1 (M06)
Ru      -0.507189000     -0.794332000     -0.466552000
H       -2.495457000      1.160167000     -1.640124000
C       -2.004133000      0.217213000     -1.832664000
C       -2.508294000     -1.086142000     -1.501497000
H       -0.182045000      0.837122000     -2.952310000
H       -3.426337000     -1.289475000     -0.966858000
C       -1.605816000     -2.045008000     -1.992733000
H       -1.706522000     -3.118428000     -1.907489000
C       -0.518586000     -1.347845000     -2.626270000
H        0.323672000     -1.804104000     -3.127564000
C       -0.801254000      0.042443000     -2.557035000
P        0.729870000     -2.658072000      0.259396000
H       -0.004802000     -3.813876000      0.583824000
H        1.547214000     -2.559873000      1.400885000
H        1.649224000     -3.183157000     -0.668569000
P       -1.315841000     -0.413594000      1.576540000
C        1.067077000      0.373754000     -0.174491000
C        3.324334000      1.922388000     -0.725887000
C        1.038105000      1.900793000      0.012792000
O        2.278062000     -0.147740000     -0.246423000
C        3.405740000      0.731591000     -0.118475000
C        2.127097000      2.495548000     -0.833448000
H        1.847211000      3.240257000     -1.575519000
F       -0.505018000      0.386914000      2.664713000
F       -2.702966000      0.318538000      1.721576000
F       -1.659609000     -1.661769000      2.486658000
O        4.398823000      0.206982000      0.523563000
C        4.314151000     -1.086464000      1.145153000
H        3.511575000     -1.102737000      1.884486000
H        5.273154000     -1.225787000      1.636957000
H        4.167773000     -1.858861000      0.388601000
C       -0.313991000      2.532849000     -0.237171000
O       -0.638232000      3.016396000     -1.287633000
O       -1.063006000      2.537507000      0.860518000
C       -2.320053000      3.225888000      0.763492000
H       -2.154802000      4.260059000      0.458264000
H       -2.757938000      3.180869000      1.757557000
H       -2.975123000      2.732085000      0.042255000
H        1.265966000      2.010971000      1.087535000
39
[Ru]-intermediate B2 (M06)
Ru      -0.162337000     -0.799360000     -0.259194000
H       -2.875407000     -1.234912000     -1.399189000
C       -1.867806000     -1.626048000     -1.450728000
C       -1.308792000     -2.648222000     -0.607163000
H       -0.971656000     -0.430500000     -3.085948000
H       -1.827077000     -3.191459000      0.171421000
C        0.024677000     -2.886275000     -1.037573000
H        0.704934000     -3.612802000     -0.613578000
C        0.317477000     -1.986547000     -2.092583000
H        1.251422000     -1.925190000     -2.633366000
C       -0.866130000     -1.216452000     -2.350283000
P        1.492010000     -1.330166000      1.347890000
H        1.182158000     -2.470802000      2.110708000
H        1.861173000     -0.425963000      2.366426000
H        2.757636000     -1.691776000      0.846072000
P       -1.497753000     -0.189321000      1.451088000
C        1.203129000      0.828295000     -1.246909000
C        2.076007000      2.138302000      1.087612000
C        0.256669000      1.499321000     -0.464839000
O        2.526113000      0.869239000     -0.927002000
C        2.861069000      1.312714000      0.301337000
C        0.795109000      2.270400000      0.644099000
H        0.136515000      3.043586000      1.040239000
F       -1.213643000      1.002829000      2.432199000
F       -3.014077000      0.100702000      1.152309000
F       -1.716043000     -1.302891000      2.547394000
O        4.056518000      0.934622000      0.666265000
C        4.881947000      0.154346000     -0.215223000
H        4.385745000     -0.779740000     -0.489245000
H        5.787858000     -0.051108000      0.348473000
H        5.113652000      0.725281000     -1.115647000
C       -1.018567000      1.913732000     -1.134703000
O       -1.211003000      1.881582000     -2.322246000
O       -1.906928000      2.324857000     -0.235674000
C       -3.193691000      2.696729000     -0.746308000
H       -3.095643000      3.514946000     -1.461179000
H       -3.776904000      3.008917000      0.116755000
H       -3.662058000      1.837840000     -1.233731000
H        1.066287000      0.657884000     -2.306621000
39
[Ru]-intermediate B2 (EDF2)
Ru      -0.110000000     -0.831000000     -0.235000000
H       -2.796000000     -1.459000000     -1.400000000
C       -1.764000000     -1.771000000     -1.473000000
C       -1.121000000     -2.771000000     -0.658000000
H       -0.981000000     -0.457000000     -3.074000000
H       -1.596000000     -3.393000000      0.088000000
C        0.224000000     -2.895000000     -1.112000000
H        0.957000000     -3.592000000     -0.729000000
C        0.435000000     -1.947000000     -2.147000000
H        1.347000000     -1.815000000     -2.709000000
C       -0.808000000     -1.260000000     -2.371000000
P        1.521000000     -1.250000000      1.391000000
H        1.307000000     -2.438000000      2.117000000
H        1.759000000     -0.352000000      2.449000000
H        2.838000000     -1.478000000      0.953000000
P       -1.533000000     -0.290000000      1.414000000
C        1.170000000      0.982000000     -1.243000000
C        1.969000000      2.108000000      1.137000000
C        0.174000000      1.515000000     -0.408000000
O        2.491000000      1.086000000     -0.964000000
C        2.800000000      1.368000000      0.354000000
C        0.695000000      2.291000000      0.714000000
H        0.080000000      3.115000000      1.067000000
F       -1.406000000      0.996000000      2.300000000
F       -3.057000000     -0.203000000      1.029000000
F       -1.636000000     -1.353000000      2.575000000
O        3.975000000      0.897000000      0.724000000
C        4.880000000      0.353000000     -0.248000000
H        4.435000000     -0.491000000     -0.780000000
H        5.746000000      0.027000000      0.323000000
H        5.172000000      1.123000000     -0.965000000
C       -1.112000000      1.905000000     -1.082000000
O       -1.328000000      1.786000000     -2.269000000
O       -1.971000000      2.421000000     -0.203000000
C       -3.227000000      2.883000000     -0.737000000
H       -3.051000000      3.627000000     -1.514000000
H       -3.756000000      3.318000000      0.106000000
H       -3.787000000      2.046000000     -1.155000000
H        0.995000000      0.836000000     -2.299000000
38
[Ru]-intermediate B2 deprotonated (EDF2)
Ru      -0.554000000     -0.823000000     -0.444000000
H       -2.455000000      1.211000000     -1.655000000
C       -2.010000000      0.248000000     -1.851000000
C       -2.577000000     -1.036000000     -1.544000000
H       -0.151000000      0.806000000     -2.935000000
H       -3.508000000     -1.209000000     -1.024000000
C       -1.710000000     -2.028000000     -2.043000000
H       -1.865000000     -3.095000000     -1.983000000
C       -0.593000000     -1.367000000     -2.668000000
H        0.229000000     -1.849000000     -3.177000000
C       -0.810000000      0.029000000     -2.576000000
P        0.691000000     -2.590000000      0.315000000
H        0.027000000     -3.793000000      0.646000000
H        1.483000000     -2.492000000      1.478000000
H        1.673000000     -3.140000000     -0.539000000
P       -1.299000000     -0.399000000      1.565000000
C        1.032000000      0.466000000     -0.155000000
C        3.469000000      1.975000000     -0.511000000
C        1.008000000      1.835000000     -0.303000000
O        2.278000000     -0.106000000     -0.096000000
C        3.403000000      0.683000000     -0.079000000
C        2.213000000      2.519000000     -0.669000000
H        2.072000000      3.500000000     -1.125000000
F       -0.464000000      0.365000000      2.669000000
F       -2.681000000      0.366000000      1.729000000
F       -1.677000000     -1.648000000      2.487000000
O        4.471000000      0.026000000      0.381000000
C        4.334000000     -1.277000000      0.923000000
H        3.621000000     -1.294000000      1.752000000
H        5.324000000     -1.546000000      1.290000000
H        4.020000000     -1.998000000      0.162000000
C       -0.252000000      2.614000000     -0.323000000
O       -0.602000000      3.341000000     -1.229000000
O       -0.953000000      2.497000000      0.826000000
C       -2.142000000      3.287000000      0.905000000
H       -1.910000000      4.340000000      0.738000000
H       -2.534000000      3.129000000      1.907000000
H       -2.873000000      2.967000000      0.160000000
39
[Ru]-transitionstate (M06)
Ru      -1.073932000     -0.436646000     -0.445994000
H       -3.407459000      1.383848000     -0.692622000
C       -2.938578000      0.544996000     -1.189224000
C       -3.200606000     -0.845709000     -0.930703000
H       -1.551470000      1.532993000     -2.620022000
H       -3.913034000     -1.239280000     -0.219151000
C       -2.418004000     -1.607080000     -1.835737000
H       -2.395965000     -2.686573000     -1.902106000
C       -1.638697000     -0.710673000     -2.609027000
H       -0.933650000     -0.987902000     -3.380296000
C       -1.977429000      0.623811000     -2.220017000
P       -0.181774000     -2.473565000      0.364809000
H        0.762662000     -2.453642000      1.402054000
H        0.428298000     -3.291235000     -0.597024000
H       -1.165250000     -3.330721000      0.890397000
P       -1.482033000      0.238703000      1.644297000
C        0.881181000     -0.117620000     -1.125222000
C        2.732219000     -0.156784000      1.403699000
C        0.830383000      0.801760000     -0.204171000
O        2.668443000     -1.718310000     -0.309011000
C        3.336388000     -0.994093000      0.414477000
C        1.718704000      0.596242000      1.378808000
H        1.198196000      1.259400000      2.055138000
F       -0.939444000     -0.553549000      2.891947000
F       -1.091282000      1.682614000      2.135962000
F       -2.998123000      0.293323000      2.055124000
O        4.655173000     -0.887629000      0.337546000
C        5.293649000     -1.664374000     -0.681472000
H        5.085472000     -2.726613000     -0.537663000
H        6.358805000     -1.470673000     -0.577761000
H        4.949013000     -1.357778000     -1.671340000
C        0.752015000      2.274443000     -0.471417000
O       -0.275893000      2.866050000     -0.652109000
O        1.963910000      2.800053000     -0.486779000
C        2.030877000      4.207281000     -0.768397000
H        1.606576000      4.414967000     -1.752270000
H        3.087666000      4.461109000     -0.747769000
H        1.487119000      4.768651000     -0.006746000
H        1.367101000     -0.537201000     -1.989731000
39
[Ru]-pyranylidene (M06)
Ru      -0.349930000     -0.978323000     -0.207595000
H       -2.362177000     -0.296530000     -2.300763000
C       -1.567314000     -1.000962000     -2.100230000
C       -1.715093000     -2.279374000     -1.466134000
H        0.220725000      0.032320000     -2.927577000
H       -2.640479000     -2.705548000     -1.104860000
C       -0.441494000     -2.881346000     -1.410340000
H       -0.217919000     -3.852359000     -0.988537000
C        0.511334000     -1.983844000     -1.994831000
H        1.567732000     -2.172348000     -2.128471000
C       -0.206938000     -0.836092000     -2.444364000
P        0.787954000     -2.059217000      1.528893000
H        0.057159000     -2.853321000      2.434316000
H        1.566900000     -1.316820000      2.440069000
H        1.748499000     -3.000681000      1.104801000
P       -1.844475000     -0.126110000      1.148549000
C        0.928815000      0.622607000     -0.041386000
C        3.219586000      2.319650000      0.053324000
C        0.814944000      2.003952000     -0.163318000
O        2.241266000      0.185361000      0.105855000
C        3.317175000      0.943604000      0.123909000
C        1.953269000      2.824896000     -0.078703000
H        1.801017000      3.897840000     -0.136703000
H        4.112501000      2.927015000      0.094625000
F       -1.741077000      1.327492000      1.791070000
F       -3.323633000      0.023753000      0.594894000
F       -2.234502000     -0.856402000      2.505869000
O        4.452852000      0.334155000      0.211710000
C        4.493176000     -1.105895000      0.269837000
H        4.073815000     -1.449452000      1.216820000
H        5.546922000     -1.362329000      0.210066000
H        3.944047000     -1.533080000     -0.570762000
C       -0.460033000      2.751355000     -0.345735000
O       -0.576484000      3.910708000     -0.040438000
O       -1.431784000      2.041174000     -0.911830000
C       -2.679842000      2.727168000     -1.067613000
H       -3.045763000      3.062972000     -0.094535000
H       -3.366166000      2.002726000     -1.501900000
H       -2.561473000      3.586649000     -1.729403000

