35
3a, electronic energy = -1394.38386641 a.u.
Ti      -2.207837000      0.155646000     -1.025909000
O       -3.281215000     -0.767546000     -2.179430000
O       -1.721166000      0.020544000      0.723407000
C       -1.991553000     -0.361524000      2.059767000
C       -4.470747000     -1.521307000     -2.353250000
C       -3.296035000     -1.159903000      2.124145000
C       -0.802801000     -1.147055000      2.614634000
C       -4.262272000     -2.946107000     -1.836700000
C       -5.635415000     -0.816456000     -1.652746000
C       -1.340777000      1.826344000     -1.944775000
C       -2.628412000      2.178068000     -1.305801000
C       -2.656386000      3.083111000     -0.081526000
C       -3.919803000      2.903993000      0.770818000
H       -2.112033000      0.562837000      2.646139000
H       -4.678208000     -1.561663000     -3.433472000
H       -3.544701000     -1.425924000      3.157100000
H       -4.121246000     -0.573937000      1.706350000
H       -3.198696000     -2.081364000      1.538313000
H       -0.965680000     -1.406271000      3.666503000
H        0.114425000     -0.554842000      2.539140000
H       -0.666131000     -2.073021000      2.044114000
H       -5.154808000     -3.558140000     -2.007228000
H       -3.414455000     -3.416665000     -2.344388000
H       -4.053497000     -2.924396000     -0.760680000
H       -6.574608000     -1.357665000     -1.811031000
H       -5.748877000      0.202681000     -2.034458000
H       -5.441623000     -0.760748000     -0.574832000
H       -0.430158000      2.224920000     -1.486900000
H       -1.292381000      1.809370000     -3.036671000
H       -3.467989000      2.350414000     -1.988749000
H       -1.771948000      2.878329000      0.535775000
H       -2.577084000      4.138559000     -0.391417000
H       -3.936299000      3.592859000      1.623498000
H       -4.823248000      3.083994000      0.175350000
H       -3.975576000      1.879584000      1.156950000
3
CO2, electronic energy = -188.593119321 a.u.
C       -2.558646000      1.075699000      0.000000000
O       -2.168715000      2.177877000      0.000000000
O       -2.948559000     -0.026486000      0.000000000
38
TS(AB), electronic energy = -1582.99916397 a.u.
C       -0.726727000     -0.258702000      2.300984000
C       -2.048366000     -0.784167000      1.744297000
C       -3.260401000      0.012515000      2.224248000
O       -2.011640000     -0.762507000      0.322729000
Ti      -1.965906000     -0.735536000     -1.447493000
O       -0.852855000     -2.331390000     -1.954549000
C       -0.212791000     -1.448612000     -2.612437000
O        0.759700000     -1.480542000     -3.339954000
O       -3.517644000     -0.998978000     -2.285878000
C       -4.942666000     -1.029803000     -2.169600000
C       -5.447517000      0.365128000     -1.803476000
C       -0.666662000      0.835798000     -2.708803000
C       -1.663896000      1.410999000     -1.906771000
C       -1.314030000      2.223629000     -0.670124000
C       -1.029805000      3.695853000     -1.015240000
C       -5.345002000     -2.092887000     -1.149586000
H       -2.169809000     -1.836400000      2.037821000
H       -5.326549000     -1.309634000     -3.159920000
H       -0.716754000     -0.342930000      3.392720000
H        0.111823000     -0.834592000      1.898443000
H       -0.591031000      0.793226000      2.031280000
H       -3.345409000     -0.044043000      3.314413000
H       -4.178171000     -0.385185000      1.781187000
H       -3.162044000      1.064135000      1.935965000
H       -6.435336000     -2.163763000     -1.079753000
H       -4.947629000     -3.070287000     -1.438836000
H       -4.945144000     -1.832608000     -0.163407000
H       -6.541014000      0.375745000     -1.751211000
H       -5.127480000      1.098180000     -2.549909000
H       -5.045823000      0.663090000     -0.828349000
H       -2.606761000      1.669588000     -2.391749000
H       -2.132242000      2.169155000      0.055060000
H       -0.435552000      1.785719000     -0.182276000
H       -0.796035000      4.271743000     -0.112515000
H       -0.180764000      3.776749000     -1.703049000
H       -1.898239000      4.159016000     -1.497342000
H        0.377579000      0.914871000     -2.420895000
H       -0.828926000      0.658463000     -3.767473000
38
TS(AB_C2), electronic energy = -1582.99997968 a.u.
C       -0.618793000      0.059529000      1.858264000
C       -1.904778000     -0.712660000      1.569484000
C       -3.162286000      0.043136000      1.994674000
O       -1.981289000     -0.995028000      0.176599000
Ti      -2.148049000     -0.953118000     -1.588244000
O       -1.113685000     -2.506326000     -2.314591000
C       -0.556912000     -1.570839000     -2.986657000
O        0.268825000     -1.581342000     -3.880418000
O       -3.774748000     -1.133229000     -2.296215000
C       -5.188164000     -1.128099000     -2.082243000
C       -5.626110000      0.268944000     -1.646047000
C       -0.689752000      0.721667000     -2.585930000
C       -1.829713000      1.191677000     -1.908070000
C       -5.550290000     -2.207880000     -1.064333000
H       -1.869584000     -1.682274000      2.084947000
H       -5.647210000     -1.370390000     -3.050232000
H       -0.510796000      0.229475000      2.934435000
H        0.251357000     -0.500738000      1.503613000
H       -0.637736000      1.031678000      1.354118000
H       -3.146290000      0.238141000      3.071931000
H       -4.056786000     -0.540185000      1.757827000
H       -3.221883000      1.000448000      1.465519000
H       -6.634982000     -2.251918000     -0.922156000
H       -5.200985000     -3.187238000     -1.404440000
H       -5.078485000     -1.985432000     -0.100885000
H       -6.712978000      0.308046000     -1.520089000
H       -5.334207000      1.013611000     -2.392367000
H       -5.151684000      0.527073000     -0.692748000
H       -2.696597000      1.517611000     -2.478684000
C        0.682244000      0.851264000     -1.950672000
H       -0.697479000      0.713389000     -3.672102000
H        1.375496000      0.136151000     -2.398097000
H        0.617488000      0.628567000     -0.879744000
C        1.222009000      2.280498000     -2.145686000
H        1.294535000      2.529660000     -3.210229000
H        2.221491000      2.371681000     -1.707705000
H        0.568984000      3.018030000     -1.667905000
H       -1.714736000      1.633501000     -0.919932000
38
TS(outer), electronic energy = -1582.95861780 a.u.
Ti      -1.367980000     -0.288694000     -1.936477000
O       -3.140668000     -0.590699000     -1.966697000
O       -0.355712000     -1.183427000     -0.754975000
C       -4.265329000     -1.241760000     -1.379696000
C        0.306199000     -1.235249000      0.505634000
C       -0.717966000     -1.013020000      1.618334000
C        1.036500000     -2.570162000      0.630502000
C       -3.897545000     -2.679690000     -1.013871000
C       -4.744188000     -0.436364000     -0.172631000
C       -1.184398000      1.615122000     -1.181408000
C       -0.692813000      1.755896000     -2.569711000
C       -2.429718000      2.386540000     -0.766717000
C       -2.198230000      3.889579000     -0.535334000
H       -5.055996000     -1.253226000     -2.143403000
H        1.040088000     -0.416212000      0.523195000
H       -0.228678000     -0.999443000      2.597979000
H       -1.234441000     -0.060058000      1.468337000
H       -1.463102000     -1.816150000      1.609139000
H        1.587458000     -2.617858000      1.575748000
H        1.745697000     -2.698371000     -0.192936000
H        0.317313000     -3.396419000      0.603748000
H       -4.763230000     -3.206619000     -0.599191000
H       -3.548022000     -3.222736000     -1.897565000
H       -3.095107000     -2.679318000     -0.267771000
H       -5.637875000     -0.895099000      0.263503000
H       -4.982290000      0.589641000     -0.465384000
H       -3.957676000     -0.404177000      0.589379000
H       -0.381051000      1.673054000     -0.438606000
H       -2.821187000      1.937421000      0.153811000
H       -3.210029000      2.249619000     -1.525733000
H       -3.112101000      4.372512000     -0.169994000
H       -1.902493000      4.392153000     -1.461578000
H       -1.406380000      4.055996000      0.203475000
H       -1.385832000      1.997045000     -3.373729000
H        0.273605000      1.349115000     -2.875589000
C        0.400957000      3.589601000     -2.615602000
O        0.033757000      4.152853000     -3.612529000
O        1.110062000      3.574503000     -1.646857000
38
B, electronic energy = -1583.04539191 a.u.
Ti      -3.701035000      1.035273000      0.767408000
O       -2.306651000      2.102462000      1.585525000
C       -1.090513000      2.114218000      1.031934000
C       -1.019829000      1.273343000     -0.236351000
C       -2.045479000      0.130001000     -0.176414000
O       -0.156235000      2.753350000      1.496847000
C       -2.251634000     -0.578023000     -1.513716000
C       -3.239148000     -1.749309000     -1.448695000
O       -4.538291000     -0.389258000      1.401115000
O       -4.520215000      1.808013000     -0.611894000
C       -5.652426000      1.845826000     -1.486279000
C       -4.970167000     -1.635891000      1.929719000
C       -3.816333000     -2.291996000      2.684440000
C       -6.203248000     -1.404941000      2.800130000
C       -5.210969000      1.433850000     -2.889072000
C       -6.771809000      0.963253000     -0.937685000
H        0.010368000      0.933322000     -0.402872000
H       -1.263001000      1.951049000     -1.068397000
H       -1.723766000     -0.598607000      0.585860000
H       -1.280302000     -0.951559000     -1.878261000
H       -2.592935000      0.154003000     -2.255964000
H       -3.319762000     -2.255900000     -2.416359000
H       -4.238651000     -1.408162000     -1.158733000
H       -2.919284000     -2.488444000     -0.704915000
H       -5.988261000      2.891621000     -1.504598000
H       -5.244351000     -2.260843000      1.068179000
H       -4.115314000     -3.276372000      3.059194000
H       -2.952572000     -2.416420000      2.024957000
H       -3.519587000     -1.667947000      3.534523000
H       -6.586833000     -2.359257000      3.175669000
H       -6.991695000     -0.913734000      2.222302000
H       -5.947629000     -0.769939000      3.655415000
H       -6.039677000      1.552268000     -3.594848000
H       -4.373829000      2.052379000     -3.225202000
H       -4.895684000      0.385723000     -2.894606000
H       -7.654961000      1.024544000     -1.581569000
H       -7.050572000      1.279004000      0.072146000
H       -6.441544000     -0.079908000     -0.891220000
14
4-fluorobenzaldehyde, electronic energy = -444.854036067 a.u.
C       -0.514729000      1.031243000     -0.272760000
C       -0.008297000     -0.219740000      0.061355000
C       -0.813494000     -1.320164000      0.353286000
C       -2.193141000     -1.152609000      0.306490000
C       -2.745819000      0.097683000     -0.027488000
C       -1.900412000      1.182215000     -0.315182000
F        1.340274000     -0.380202000      0.106311000
C       -4.206457000      0.289081000     -0.080866000
H       -4.537176000      1.311024000     -0.353554000
O       -5.034386000     -0.583711000      0.151412000
H        0.160742000      1.850750000     -0.489994000
H       -0.357639000     -2.270541000      0.607151000
H       -2.856783000     -1.982244000      0.526463000
H       -2.327483000      2.147413000     -0.573023000
52
C, electronic energy = -2027.91747274 a.u.
Ti      -3.918178000      0.659260000      1.159678000
O       -2.572520000      1.829730000      2.008720000
C       -1.466905000      2.158778000      1.354290000
C       -1.396942000      1.535492000     -0.031487000
C       -2.196752000      0.231152000     -0.036629000
O       -0.609691000      2.903450000      1.825653000
C       -2.444698000     -0.325824000     -1.442374000
C       -3.007687000     -1.752641000     -1.460379000
O       -4.505391000     -1.005336000      1.402376000
O       -4.921029000      1.594066000      0.015190000
C       -6.060696000      1.606217000     -0.847664000
C       -4.533723000     -2.265269000      2.059405000
C       -3.137260000     -2.607440000      2.576748000
C       -5.584407000     -2.220775000      3.168619000
C       -5.715933000      2.419018000     -2.093164000
C       -6.501045000      0.180387000     -1.171097000
H       -0.347622000      1.429407000     -0.338148000
H       -1.854221000      2.257879000     -0.724876000
H       -1.648811000     -0.518114000      0.560013000
H       -1.499045000     -0.316007000     -2.011247000
H       -3.124064000      0.346923000     -1.983862000
H       -3.153730000     -2.110377000     -2.485732000
H       -3.965098000     -1.805831000     -0.934257000
H       -2.320999000     -2.444352000     -0.957205000
H       -6.865485000      2.115374000     -0.297332000
H       -4.832382000     -3.006061000      1.303594000
H       -3.133483000     -3.591217000      3.057359000
H       -2.418349000     -2.616052000      1.752849000
H       -2.816939000     -1.857194000      3.308799000
H       -5.663754000     -3.195942000      3.660435000
H       -6.562767000     -1.954627000      2.757228000
H       -5.307056000     -1.468933000      3.914987000
H       -6.590316000      2.502853000     -2.747119000
H       -5.388078000      3.425142000     -1.815652000
H       -4.909012000      1.930476000     -2.649543000
H       -7.414290000      0.191532000     -1.774592000
H       -6.689713000     -0.379291000     -0.250652000
H       -5.715853000     -0.337926000     -1.730931000
C       -5.955503000      2.121219000      3.019478000
O       -5.008402000      1.324383000      3.003727000
C       -6.746076000      2.406455000      4.207249000
H       -6.231221000      2.646295000      2.091696000
C       -6.460102000      1.774358000      5.434723000
C       -7.229389000      2.050990000      6.556611000
H       -5.635075000      1.072491000      5.490058000
C       -8.278682000      2.962114000      6.425286000
H       -7.037395000      1.583861000      7.515720000
C       -8.591987000      3.606348000      5.232173000
F       -9.031328000      3.231998000      7.518355000
C       -7.812149000      3.320667000      4.114818000
H       -8.029470000      3.805496000      3.167563000
H       -9.419988000      4.304520000      5.193452000
52
D, electronic energy = -2027.91514812 a.u.
Ti      -4.167972000      0.793214000      0.607276000
O       -3.400928000      2.525172000      1.047676000
C       -2.149921000      2.626455000      1.475104000
C       -1.411438000      1.295267000      1.425273000
C       -2.064116000      0.378104000      0.383429000
O       -1.666637000      3.677328000      1.887065000
C       -1.586865000      0.691749000     -1.043235000
C       -2.103087000     -0.280666000     -2.110877000
O       -4.355065000     -1.288229000      0.051506000
O       -5.037836000      1.262542000     -0.899208000
C       -6.274090000      1.289827000     -1.602290000
C       -4.086576000     -2.487265000      0.198101000
C       -3.406265000     -3.092428000      1.331054000
C       -6.370091000      0.049577000     -2.491664000
C       -7.438715000      1.398620000     -0.617981000
H       -1.500967000      0.864282000      2.431999000
H       -0.340666000      1.475449000      1.255015000
H       -1.850323000     -0.672478000      0.616670000
H       -0.483799000      0.681574000     -1.056994000
H       -1.875453000      1.717515000     -1.314004000
H       -1.691544000     -0.038303000     -3.096780000
H       -3.194496000     -0.246318000     -2.179210000
H       -1.815530000     -1.311382000     -1.869731000
H       -6.255738000      2.188306000     -2.236353000
H       -7.293906000      0.070035000     -3.079664000
H       -5.519099000      0.005020000     -3.177764000
H       -6.361564000     -0.853650000     -1.872899000
H       -8.392128000      1.474303000     -1.151086000
H       -7.319821000      2.281609000      0.017062000
H       -7.467120000      0.512221000      0.026479000
C       -5.296007000      0.882208000      3.490765000
O       -4.777884000      0.385909000      2.258613000
C       -4.144677000      1.417464000      4.342156000
C       -6.367022000      1.937269000      3.216096000
C       -3.053951000     -4.454841000      1.235489000
C       -2.375514000     -5.083240000      2.274224000
H       -3.305578000     -5.017777000      0.341463000
C       -2.073347000     -4.327212000      3.403830000
H       -2.085340000     -6.126238000      2.225130000
C       -2.418905000     -2.982939000      3.544211000
F       -1.416649000     -4.929735000      4.422242000
C       -3.088874000     -2.363518000      2.498017000
H       -3.394949000     -1.327627000      2.581346000
H       -2.165909000     -2.451962000      4.454822000
H       -4.510387000      1.738288000      5.323261000
H       -3.677034000      2.273847000      3.846632000
H       -3.386308000      0.642319000      4.490388000
H       -5.922891000      2.786390000      2.685283000
H       -6.804485000      2.296968000      4.153275000
H       -7.163657000      1.518251000      2.594434000
H       -4.377313000     -3.173391000     -0.612823000
H       -5.756145000      0.025098000      4.003592000
52
TS(DE_trans), electronic energy = -2027.89697603 a.u.
Ti      -4.238370000     -0.199562000      0.338807000
O       -4.196044000      1.626474000      1.022839000
C       -3.122776000      2.265295000      1.451850000
C       -1.848222000      1.473641000      1.221696000
C       -1.985727000      0.552164000      0.010247000
O       -3.166544000      3.369538000      1.987081000
C       -2.120942000      1.303069000     -1.328004000
C       -2.112316000      0.393472000     -2.561776000
O       -3.571560000     -2.011568000     -0.096836000
O       -5.212284000      0.184591000     -1.104985000
C       -6.095433000      1.221736000     -1.549109000
C       -2.294867000     -1.944775000      0.012336000
C       -1.595367000     -2.307731000      1.239877000
C       -6.058051000      1.257684000     -3.073964000
C       -7.492075000      0.977062000     -0.984428000
H       -1.665944000      0.883709000      2.131326000
H       -1.002845000      2.168424000      1.122730000
H       -1.067564000     -0.031816000     -0.039871000
H       -1.274293000      2.006581000     -1.399155000
H       -3.024677000      1.923733000     -1.339241000
H       -2.172628000      0.983325000     -3.482256000
H       -2.966230000     -0.291954000     -2.552863000
H       -1.191969000     -0.200801000     -2.608291000
H       -5.700992000      2.166096000     -1.147618000
H       -6.683940000      2.074186000     -3.448908000
H       -5.033943000      1.411266000     -3.426301000
H       -6.431331000      0.313465000     -3.485205000
H       -8.173990000      1.776323000     -1.292961000
H       -7.459394000      0.949047000      0.108839000
H       -7.885196000      0.020826000     -1.346419000
C       -5.774088000     -0.136661000      2.951370000
O       -5.195994000     -0.716774000      1.781110000
C       -7.202559000     -0.653934000      3.102112000
C       -4.894803000     -0.461541000      4.157664000
C       -0.192270000     -2.419448000      1.225341000
C        0.497661000     -2.767556000      2.382910000
H        0.357349000     -2.235912000      0.306802000
C       -0.242344000     -2.997450000      3.539511000
H        1.577158000     -2.862615000      2.401526000
C       -1.631826000     -2.897442000      3.592910000
F        0.422103000     -3.335117000      4.672271000
C       -2.309173000     -2.548759000      2.431243000
H       -3.388312000     -2.440084000      2.434170000
H       -2.152606000     -3.084293000      4.525129000
H       -7.685196000     -0.194943000      3.971591000
H       -7.200770000     -1.741250000      3.237467000
H       -7.791168000     -0.415843000      2.211033000
H       -4.858439000     -1.544118000      4.323683000
H       -5.292430000      0.014280000      5.060387000
H       -3.875043000     -0.100079000      3.993675000
H       -1.706118000     -1.883014000     -0.905525000
H       -5.789217000      0.951651000      2.800283000
52
TS(DE_cis), electronic energy = -2027.89668871 a.u.
Ti      -4.124588000      0.611041000      0.776808000
O       -4.105466000      2.509188000      1.253825000
C       -3.028098000      3.254685000      1.405431000
C       -1.746741000      2.495832000      1.115823000
C       -1.972371000      1.402583000      0.066731000
O       -3.068454000      4.430334000      1.761454000
C       -2.308772000      1.915095000     -1.342969000
C       -1.123627000      2.615047000     -2.034150000
O       -3.321842000     -1.207045000      0.798195000
O       -5.077614000      0.551700000     -0.728843000
C       -6.358169000      0.104296000     -1.193358000
C       -2.143002000     -1.097047000      0.307577000
H       -1.304240000     -1.002485000      1.002731000
C       -7.463893000      0.871723000     -0.472381000
C       -6.394806000      0.283244000     -2.708678000
H       -1.419835000      2.047596000      2.064403000
H       -0.963320000      3.207601000      0.825954000
H       -1.035431000      0.851001000     -0.002766000
H       -3.164503000      2.599802000     -1.304732000
H       -2.628090000      1.073798000     -1.968689000
H       -1.399931000      2.942498000     -3.043057000
H       -0.269776000      1.932958000     -2.121420000
H       -0.793672000      3.498396000     -1.477312000
H       -6.438029000     -0.964855000     -0.948378000
H       -8.447745000      0.510376000     -0.789007000
H       -7.369436000      0.740403000      0.609263000
H       -7.390798000      1.940120000     -0.702799000
H       -7.341415000     -0.090031000     -3.112840000
H       -5.573191000     -0.262827000     -3.181492000
H       -6.298686000      1.344087000     -2.963609000
C       -5.374100000      0.777676000      3.515416000
O       -5.183373000      0.281283000      2.191095000
C       -6.751243000      0.340448000      4.007341000
C       -4.237313000      0.289208000      4.413222000
H       -6.947978000      0.750678000      5.003511000
H       -6.805787000     -0.752444000      4.062952000
H       -7.530164000      0.694043000      3.325039000
H       -4.238359000     -0.805102000      4.465126000
H       -4.348641000      0.688572000      5.426806000
H       -3.271784000      0.617386000      4.014292000
C       -1.840661000     -1.439990000     -1.075658000
H       -5.335731000      1.874744000      3.447698000
C       -2.878245000     -1.720073000     -1.986753000
C       -0.501124000     -1.468983000     -1.506781000
C       -2.585221000     -2.031491000     -3.308667000
H       -3.905796000     -1.673884000     -1.646001000
C       -0.193515000     -1.775588000     -2.828746000
H        0.298870000     -1.247944000     -0.806403000
C       -1.246761000     -2.049152000     -3.697369000
H       -3.361969000     -2.249367000     -4.032693000
H        0.828231000     -1.804750000     -3.189138000
F       -0.955994000     -2.346384000     -4.987906000
52
E(trans), electronic energy = -2027.97042860 a.u.
Ti      -4.210159000      1.476263000      1.703385000
O       -5.554510000      0.988600000      2.962838000
C       -6.341723000     -0.084091000      2.824454000
C       -7.191377000     -0.160254000      1.556489000
C       -6.605050000     -1.073841000      0.438957000
C       -5.500711000     -0.326167000     -0.354542000
O       -4.509853000      0.154266000      0.548830000
C       -4.809028000     -1.170277000     -1.404313000
C       -5.050608000     -0.961808000     -2.765794000
C       -4.436421000     -1.762627000     -3.734863000
C       -3.572705000     -2.760665000     -3.306238000
C       -3.293533000     -2.989852000     -1.962935000
C       -3.921164000     -2.183031000     -1.014046000
F       -2.963420000     -3.547062000     -4.242795000
C       -7.724090000     -1.577027000     -0.511839000
C       -7.523765000     -3.006721000     -1.034010000
O       -6.398798000     -0.955822000      3.681336000
O       -4.575126000      3.045499000      0.916336000
O       -2.522266000      1.305996000      2.286157000
C       -1.436190000      0.369861000      2.197886000
C       -1.857286000     -0.956269000      2.829194000
C       -1.009224000      0.223620000      0.738062000
C       -4.010256000      3.984676000     -0.008201000
C       -2.696934000      4.531853000      0.546113000
C       -3.843858000      3.305699000     -1.367659000
H       -7.371944000      0.846446000      1.164353000
H       -8.151131000     -0.578131000      1.869923000
H       -6.137992000     -1.941126000      0.923062000
H       -5.965644000      0.542023000     -0.842383000
H       -5.726700000     -0.172228000     -3.080844000
H       -4.615437000     -1.615255000     -4.794196000
H       -2.604798000     -3.777538000     -1.677731000
H       -3.717090000     -2.337792000      0.040425000
H       -7.825692000     -0.883637000     -1.357447000
H       -8.680727000     -1.538438000      0.020220000
H       -8.364811000     -3.303005000     -1.670170000
H       -7.466276000     -3.716196000     -0.200513000
H       -6.607865000     -3.105985000     -1.621514000
H       -0.613981000      0.808029000      2.778942000
H       -1.027058000     -1.669822000      2.814076000
H       -2.171172000     -0.804850000      3.866195000
H       -2.697775000     -1.383355000      2.271462000
H       -0.145315000     -0.444303000      0.658123000
H       -0.738308000      1.198081000      0.320383000
H       -1.832496000     -0.192884000      0.148560000
H       -4.740002000      4.800721000     -0.094708000
H       -2.279930000      5.284194000     -0.131204000
H       -2.856743000      4.992795000      1.525510000
H       -1.971219000      3.719264000      0.660130000
H       -3.474570000      4.019794000     -2.110816000
H       -4.800151000      2.902031000     -1.713483000
H       -3.128019000      2.479644000     -1.289457000
52
E(cis), electronic energy = -2027.97378490 a.u.
Ti      -4.348522000      1.567972000      1.309080000
O       -5.875772000      1.314361000      2.388696000
C       -6.858657000      0.423350000      2.515326000
C       -7.467215000     -0.121403000      1.225128000
C       -6.595896000     -1.113433000      0.394771000
C       -5.659711000     -0.382072000     -0.606385000
O       -4.628102000      0.296129000      0.086284000
C       -5.059424000     -1.319338000     -1.644176000
C       -5.877408000     -1.840778000     -2.656916000
C       -5.366733000     -2.721243000     -3.613231000
C       -4.021662000     -3.062621000     -3.538151000
C       -3.175948000     -2.561852000     -2.558429000
C       -3.708921000     -1.684101000     -1.609379000
F       -3.510652000     -3.920353000     -4.472443000
O       -7.276825000      0.094977000      3.617516000
O       -4.357399000      3.200010000      0.562432000
O       -2.838692000      1.198862000      2.189870000
C       -1.679467000      0.358883000      2.233101000
C       -2.109523000     -1.096480000      2.402825000
C       -0.841107000      0.591473000      0.977435000
C       -3.492030000      4.208248000      0.027680000
C       -2.564636000      4.725172000      1.125309000
C       -2.735454000      3.635857000     -1.170597000
H       -7.737048000      0.733749000      0.594566000
H       -8.391175000     -0.624584000      1.515241000
H       -6.260980000      0.369696000     -1.137887000
H       -6.925152000     -1.556949000     -2.707840000
H       -5.988661000     -3.129109000     -4.402522000
H       -2.130633000     -2.850702000     -2.541896000
H       -3.068582000     -1.273932000     -0.837974000
H       -1.108632000      0.676762000      3.115698000
H       -1.232681000     -1.745953000      2.491520000
H       -2.723671000     -1.211372000      3.300805000
H       -2.698905000     -1.417928000      1.538552000
H        0.072574000     -0.010655000      1.008894000
H       -0.562445000      1.645848000      0.893296000
H       -1.413620000      0.312083000      0.086103000
H       -4.147760000      5.021875000     -0.310574000
H       -1.926457000      5.527580000      0.741079000
H       -3.146968000      5.113488000      1.966384000
H       -1.927839000      3.912200000      1.490330000
H       -2.107094000      4.404977000     -1.631290000
H       -3.436766000      3.259489000     -1.921240000
H       -2.095401000      2.806983000     -0.847335000
C       -5.841742000     -2.134967000      1.263216000
H       -7.308579000     -1.666128000     -0.231408000
H       -5.148982000     -1.605795000      1.928172000
H       -5.218223000     -2.755106000      0.609366000
C       -6.765484000     -3.040395000      2.087210000
H       -7.346748000     -2.467393000      2.815557000
H       -6.182036000     -3.785438000      2.638337000
H       -7.466733000     -3.577816000      1.437551000
17
Acetophenone, electronic energy = -384.941837070 a.u.
C       -5.913481000      2.047347000      3.125255000
O       -4.992159000      1.239477000      3.233355000
C       -6.772276000      2.386771000      4.304163000
C       -6.193605000      2.713932000      1.794789000
C       -6.502628000      1.770541000      5.539740000
C       -7.278522000      2.060699000      6.660045000
H       -5.679943000      1.066304000      5.603057000
C       -8.337528000      2.972373000      6.561353000
H       -7.061144000      1.579506000      7.608877000
C       -8.614920000      3.590496000      5.338250000
H       -8.942850000      3.199267000      7.433896000
C       -7.837198000      3.300404000      4.214936000
H       -8.067782000      3.789923000      3.275187000
H       -9.435087000      4.297452000      5.258172000
H       -5.475852000      2.354825000      1.056494000
H       -6.113300000      3.802870000      1.882206000
H       -7.210076000      2.488113000      1.454675000
55
C(acetophenone), electronic energy = -1968.00868730 a.u.
Ti      -4.234641000      0.731133000      0.951011000
O       -3.156346000      2.207139000      1.742785000
C       -2.007804000      2.562897000      1.192913000
C       -1.648600000      1.724403000     -0.023251000
C       -2.311451000      0.350355000      0.085719000
O       -1.322246000      3.492567000      1.619575000
C       -2.287521000     -0.427215000     -1.235264000
C       -2.711306000     -1.896616000     -1.121238000
O       -4.688830000     -0.967965000      1.267007000
O       -5.103551000      1.424980000     -0.440817000
C       -6.067269000      1.254601000     -1.480638000
C       -4.683024000     -2.115164000      2.104211000
C       -3.711154000     -1.904464000      3.266606000
C       -6.112508000     -2.392486000      2.568516000
C       -5.586646000      2.020913000     -2.710855000
C       -6.294272000     -0.230252000     -1.755521000
H       -0.557353000      1.695423000     -0.145469000
H       -2.046412000      2.260290000     -0.898478000
H       -1.789868000     -0.234889000      0.863011000
H       -1.267721000     -0.390453000     -1.656036000
H       -2.927748000      0.085564000     -1.966660000
H       -2.623041000     -2.410078000     -2.085370000
H       -3.744432000     -1.983345000     -0.774814000
H       -2.078117000     -2.426177000     -0.398690000
H       -7.002390000      1.703272000     -1.115846000
H       -4.332088000     -2.955179000      1.486946000
H       -3.666030000     -2.794772000      3.902191000
H       -2.707054000     -1.693306000      2.886219000
H       -4.036729000     -1.053024000      3.874311000
H       -6.149684000     -3.301351000      3.178411000
H       -6.774709000     -2.521594000      1.707010000
H       -6.480630000     -1.551868000      3.166188000
H       -6.331288000      1.963579000     -3.511753000
H       -5.417562000      3.073333000     -2.464212000
H       -4.646523000      1.593493000     -3.075807000
H       -7.081579000     -0.363250000     -2.504449000
H       -6.585336000     -0.747781000     -0.837141000
H       -5.372782000     -0.689333000     -2.128245000
C       -6.030310000      2.354833000      3.060035000
O       -5.435191000      1.325722000      2.693242000
C       -6.611051000      2.389987000      4.420909000
C       -6.152914000      3.540092000      2.143559000
C       -6.531008000      1.237336000      5.226973000
C       -7.062287000      1.240945000      6.513225000
H       -6.051065000      0.350448000      4.828828000
C       -7.674995000      2.397469000      7.013456000
H       -7.000202000      0.348282000      7.127622000
C       -7.755223000      3.548660000      6.222909000
H       -8.088071000      2.400590000      8.017688000
C       -7.229072000      3.546731000      4.930900000
H       -7.296015000      4.447642000      4.331558000
H       -8.226757000      4.445486000      6.611860000
H       -5.796983000      3.279472000      1.147555000
H       -5.546035000      4.364583000      2.534293000
H       -7.188846000      3.886575000      2.089783000
55
D(acetophenone), electronic energy = -1968.00553261 a.u.
Ti      -4.219962000      0.737187000      0.640192000
O       -3.502736000      2.500032000      1.061998000
C       -2.259438000      2.648042000      1.493960000
C       -1.484860000      1.336842000      1.490647000
C       -2.100065000      0.373182000      0.469277000
O       -1.807199000      3.724106000      1.877640000
C       -1.606520000      0.650571000     -0.959338000
C       -2.087011000     -0.363852000     -2.004930000
O       -4.333416000     -1.333122000      0.148739000
O       -5.063917000      1.181508000     -0.891590000
C       -6.306972000      1.243703000     -1.578755000
C       -4.007829000     -2.532553000      0.141217000
C       -3.296279000     -3.144137000      1.279623000
C       -6.558414000     -0.087266000     -2.288597000
C       -7.429785000      1.610171000     -0.607652000
H       -1.577449000      0.930735000      2.507297000
H       -0.416977000      1.541088000      1.329034000
H       -1.870413000     -0.664044000      0.742284000
H       -0.503279000      0.660627000     -0.957002000
H       -1.909654000      1.661614000     -1.267194000
H       -1.660037000     -0.147318000     -2.990203000
H       -3.177411000     -0.350028000     -2.095978000
H       -1.786418000     -1.381242000     -1.725828000
H       -6.210221000      2.039811000     -2.331579000
H       -7.473381000     -0.036045000     -2.888359000
H       -5.719789000     -0.332490000     -2.947208000
H       -6.664095000     -0.889381000     -1.550799000
H       -8.382609000      1.715372000     -1.136954000
H       -7.202958000      2.552930000     -0.100888000
H       -7.536130000      0.827617000      0.152558000
C       -5.371844000      0.942173000      3.503783000
O       -4.885635000      0.383854000      2.285142000
C       -4.186691000      1.323237000      4.391514000
C       -6.290257000      2.127806000      3.207874000
C       -2.712877000     -4.422120000      1.167605000
C       -2.023318000     -4.974742000      2.245329000
H       -2.780191000     -4.981007000      0.241089000
C       -1.922537000     -4.267153000      3.448878000
H       -1.566441000     -5.954420000      2.148723000
C       -2.511949000     -3.003212000      3.573354000
H       -1.388490000     -4.701800000      4.288561000
C       -3.192436000     -2.440445000      2.496940000
H       -3.660929000     -1.467726000      2.591570000
H       -2.440782000     -2.458480000      4.509641000
H       -4.536128000      1.676373000      5.367553000
H       -3.605210000      2.122276000      3.921210000
H       -3.532729000      0.459610000      4.547005000
H       -5.726377000      2.910345000      2.689591000
H       -6.698883000      2.540416000      4.136291000
H       -7.120369000      1.815985000      2.567175000
C       -4.346256000     -3.346164000     -1.078963000
H       -5.951885000      0.150259000      3.999666000
H       -4.971146000     -2.751388000     -1.744162000
H       -4.856411000     -4.275329000     -0.810126000
H       -3.424024000     -3.615817000     -1.606744000
55
TS(DE_trans, acetophenone), electronic energy = -1967.98331234 a.u.
Ti      -4.307054000      0.042909000      0.765091000
O       -3.532063000      1.596528000      1.594116000
C       -2.289388000      2.006745000      1.787929000
C       -1.223419000      1.109791000      1.180959000
C       -1.642797000      0.437629000     -0.108437000
O       -2.029384000      3.019952000      2.429010000
C       -2.005351000      1.394245000     -1.239482000
C       -2.287991000      0.738225000     -2.592856000
O       -3.813592000     -1.777023000      0.700206000
O       -4.929414000      0.476773000     -0.841892000
C       -6.024473000      1.043397000     -1.565808000
C       -2.546965000     -1.840305000      0.288220000
C       -1.532581000     -2.131794000      1.329638000
C       -7.308124000      0.287077000     -1.232074000
C       -6.109756000      2.536587000     -1.255935000
H       -0.964508000      0.360764000      1.940869000
H       -0.321298000      1.718267000      1.028962000
H       -0.864196000     -0.246877000     -0.436142000
H       -1.136465000      2.068416000     -1.349630000
H       -2.845145000      2.038918000     -0.962259000
H       -2.418939000      1.500755000     -3.368046000
H       -3.202042000      0.142924000     -2.548455000
H       -1.461467000      0.086741000     -2.898620000
H       -5.782251000      0.904928000     -2.628564000
H       -8.147719000      0.688819000     -1.808417000
H       -7.197130000     -0.775751000     -1.467579000
H       -7.530441000      0.383409000     -0.164776000
H       -6.904902000      3.004919000     -1.845082000
H       -5.162256000      3.029930000     -1.491477000
H       -6.324214000      2.686574000     -0.192723000
C       -6.332992000      0.442333000      3.050691000
O       -5.700316000     -0.056780000      1.868508000
C       -5.363563000      0.326236000      4.226254000
C       -6.799702000      1.875465000      2.802161000
C       -0.198920000     -2.435484000      0.994692000
C        0.746619000     -2.679269000      1.991946000
H        0.109965000     -2.479826000     -0.043701000
C        0.379964000     -2.629516000      3.340934000
H        1.771052000     -2.908308000      1.714095000
C       -0.944453000     -2.337140000      3.685919000
H        1.118068000     -2.817478000      4.114764000
C       -1.890331000     -2.090755000      2.692051000
H       -2.914693000     -1.860029000      2.962785000
H       -1.240504000     -2.299106000      4.730008000
H       -5.844751000      0.655889000      5.152875000
H       -4.483142000      0.949577000      4.041723000
H       -5.039177000     -0.711592000      4.351048000
H       -5.936527000      2.509869000      2.579057000
H       -7.312306000      2.268360000      3.686354000
H       -7.490648000      1.911069000      1.954718000
C       -2.377489000     -2.384599000     -1.108663000
H       -7.204240000     -0.202978000      3.227584000
H       -3.178546000     -2.007747000     -1.743653000
H       -2.456534000     -3.478928000     -1.057490000
H       -1.417897000     -2.134144000     -1.560025000
55
E(trans, acetophenone), electronic energy = -1968.05498110 a.u.
Ti      -4.240803000      1.073006000      1.553139000
O       -5.601515000      0.327226000      2.645626000
C       -6.866200000     -0.048668000      2.455704000
C       -7.383830000      0.042082000      1.027690000
C       -6.673859000     -0.944706000      0.047525000
C       -5.641784000     -0.227885000     -0.890883000
O       -4.792674000      0.569745000     -0.057764000
C       -4.750785000     -1.276028000     -1.573994000
C       -4.835184000     -1.570554000     -2.940993000
C       -4.018172000     -2.552245000     -3.514925000
C       -3.101751000     -3.255061000     -2.730015000
C       -3.007702000     -2.967611000     -1.363643000
C       -3.824706000     -1.989806000     -0.795816000
H       -2.466715000     -4.015088000     -3.175595000
C       -7.702720000     -1.784531000     -0.734859000
C       -8.398479000     -2.835323000      0.138980000
O       -7.555191000     -0.452207000      3.383570000
O       -4.240677000      2.859540000      1.654650000
O       -2.652947000      0.342532000      1.938513000
C       -1.280982000      0.167972000      1.578887000
C       -0.865719000     -1.260649000      1.922741000
C       -1.080379000      0.500765000      0.100135000
C       -3.913216000      4.090308000      1.005904000
C       -2.480179000      4.477244000      1.366201000
C       -4.133367000      3.959928000     -0.499981000
H       -7.252284000      1.075754000      0.693426000
H       -8.456264000     -0.154721000      1.058833000
H       -6.073703000     -1.641478000      0.645251000
C       -6.307079000      0.734905000     -1.879883000
H       -5.537565000     -1.042367000     -3.575565000
H       -4.101666000     -2.763199000     -4.577211000
H       -2.294776000     -3.500894000     -0.741131000
H       -3.729794000     -1.765317000      0.261204000
H       -7.199083000     -2.292194000     -1.564719000
H       -8.450967000     -1.118634000     -1.182811000
H       -9.134524000     -3.400026000     -0.442427000
H       -8.922460000     -2.380729000      0.986789000
H       -7.668942000     -3.546577000      0.543329000
H       -0.701938000      0.873115000      2.191781000
H        0.201008000     -1.405207000      1.721867000
H       -1.054108000     -1.470426000      2.979695000
H       -1.433393000     -1.975581000      1.318022000
H       -0.023737000      0.406547000     -0.170509000
H       -1.402339000      1.525672000     -0.109488000
H       -1.667373000     -0.180589000     -0.523235000
H       -4.605335000      4.842029000      1.409657000
H       -2.224064000      5.448190000      0.929300000
H       -2.361574000      4.539586000      2.451952000
H       -1.781008000      3.725967000      0.982884000
H       -3.946474000      4.917665000     -0.996259000
H       -5.159464000      3.646447000     -0.711615000
H       -3.454406000      3.208789000     -0.918197000
H       -7.014388000      0.221508000     -2.534607000
H       -5.545122000      1.220950000     -2.494096000
H       -6.848144000      1.511429000     -1.335441000
55
E(cis, acetophenone), electronic energy = -1968.05513937 a.u.
Ti      -4.331971000      1.532538000      1.391528000
O       -5.842549000      1.256022000      2.491389000
C       -6.823702000      0.361433000      2.604872000
C       -7.480593000     -0.118037000      1.311851000
C       -6.644506000     -1.057117000      0.387561000
C       -5.692361000     -0.320789000     -0.613573000
O       -4.662396000      0.315639000      0.136400000
C       -5.042370000     -1.324628000     -1.577223000
C       -5.837558000     -2.111347000     -2.425544000
C       -5.254704000     -3.012607000     -3.319796000
C       -3.862898000     -3.140179000     -3.385841000
C       -3.064071000     -2.355722000     -2.550111000
C       -3.650890000     -1.455859000     -1.654297000
H       -3.409260000     -3.840268000     -4.081193000
O       -7.210368000     -0.015390000      3.703501000
O       -4.354185000      3.184631000      0.687486000
O       -2.796003000      1.128622000      2.217443000
C       -1.659365000      0.257978000      2.218345000
C       -2.125108000     -1.196688000      2.226456000
C       -0.767535000      0.593190000      1.023977000
C       -3.509620000      4.162278000      0.070240000
C       -2.521390000      4.707911000      1.098759000
C       -2.820732000      3.539852000     -1.144478000
H       -7.808280000      0.766758000      0.759936000
H       -8.379476000     -0.657317000      1.615263000
C       -6.404669000      0.764679000     -1.443299000
H       -6.919779000     -2.026721000     -2.395313000
H       -5.888827000     -3.613371000     -3.965533000
H       -1.981790000     -2.441431000     -2.591495000
H       -3.027924000     -0.849589000     -1.008756000
H       -1.115048000      0.472319000      3.147881000
H       -1.265276000     -1.872730000      2.274322000
H       -2.768502000     -1.386247000      3.090837000
H       -2.695001000     -1.415113000      1.318249000
H        0.136805000     -0.023755000      1.035411000
H       -0.473241000      1.646422000      1.049578000
H       -1.304431000      0.406834000      0.087446000
H       -4.174195000      4.970645000     -0.263592000
H       -1.896118000      5.488602000      0.653232000
H       -3.055095000      5.132865000      1.954224000
H       -1.873985000      3.901244000      1.459245000
H       -2.215734000      4.286951000     -1.668232000
H       -3.563345000      3.137603000     -1.839910000
H       -2.166492000      2.720148000     -0.824596000
C       -5.897513000     -2.137262000      1.194385000
H       -7.387270000     -1.565674000     -0.239333000
H       -5.179914000     -1.652578000      1.866797000
H       -5.301181000     -2.741766000      0.503647000
C       -6.823118000     -3.060729000      1.996136000
H       -7.365539000     -2.516722000      2.774567000
H       -6.244276000     -3.851415000      2.485147000
H       -7.558427000     -3.542064000      1.339897000
H       -5.704896000      1.172752000     -2.177138000
H       -6.740240000      1.585765000     -0.806245000
H       -7.267268000      0.352156000     -1.973657000
15
Phenylmethanimine, electronic energy = -325.736239097 a.u.
C       -5.927789000      2.057354000      3.127238000
N       -4.946396000      1.232960000      3.145899000
C       -6.747203000      2.362033000      4.316282000
H       -6.223262000      2.594595000      2.215693000
C       -6.498102000      1.759244000      5.563090000
C       -7.292856000      2.070837000      6.664224000
H       -5.680830000      1.051168000      5.652455000
C       -8.346532000      2.987623000      6.537399000
H       -7.095208000      1.601907000      7.623675000
C       -8.601151000      3.591523000      5.302764000
H       -8.963843000      3.227921000      7.398084000
C       -7.804295000      3.279287000      4.198015000
H       -8.002162000      3.748895000      3.237584000
H       -9.415765000      4.302058000      5.199950000
H       -4.516897000      1.170024000      2.221157000
53
C(phenylmethanimine), electronic energy = -1908.81152566 a.u.
Ti      -3.908530000      0.771919000      1.104141000
O       -2.492854000      1.906620000      1.971560000
C       -1.307962000      2.057224000      1.408713000
C       -1.182846000      1.315679000      0.088906000
C       -2.128705000      0.113868000      0.080594000
O       -0.413253000      2.746026000      1.902626000
C       -2.315575000     -0.467553000     -1.326215000
C       -3.088778000     -1.790211000     -1.382063000
O       -4.681869000     -0.827191000      1.284737000
O       -4.708113000      1.753668000     -0.150572000
C       -5.790236000      1.898936000     -1.069085000
C       -4.866380000     -2.154584000      1.751287000
C       -3.640832000     -2.601653000      2.547033000
C       -6.157225000     -2.232894000      2.566630000
C       -5.248677000      2.497083000     -2.365893000
C       -6.494473000      0.560756000     -1.283932000
H       -0.129339000      1.068191000     -0.099935000
H       -1.480824000      2.027673000     -0.696100000
H       -1.715230000     -0.664669000      0.744511000
H       -1.323919000     -0.624969000     -1.785413000
H       -2.819757000      0.277039000     -1.957781000
H       -3.124134000     -2.185820000     -2.403406000
H       -4.114459000     -1.661876000     -1.027090000
H       -2.613938000     -2.545902000     -0.744513000
H       -6.494622000      2.608033000     -0.610457000
H       -4.968689000     -2.790235000      0.859990000
H       -3.758883000     -3.635008000      2.889564000
H       -2.741854000     -2.537854000      1.928073000
H       -3.507408000     -1.954514000      3.421301000
H       -6.367632000     -3.270798000      2.845088000
H       -7.001377000     -1.850984000      1.984124000
H       -6.066650000     -1.642112000      3.484262000
H       -6.066094000      2.687672000     -3.069332000
H       -4.731748000      3.440249000     -2.165586000
H       -4.540415000      1.804028000     -2.832408000
H       -7.364625000      0.689361000     -1.935835000
H       -6.824678000      0.143664000     -0.328344000
H       -5.809157000     -0.155357000     -1.749114000
C       -6.067659000      1.331558000      3.354551000
N       -4.853964000      1.523679000      2.979264000
C       -6.762886000      1.895014000      4.515779000
H       -6.656938000      0.662176000      2.726439000
C       -6.137564000      2.750723000      5.443134000
C       -6.856146000      3.254358000      6.523725000
H       -5.093184000      3.024365000      5.327259000
C       -8.205307000      2.912589000      6.693631000
H       -6.368941000      3.913132000      7.235533000
C       -8.834967000      2.062944000      5.779480000
H       -8.760944000      3.309045000      7.537993000
C       -8.116368000      1.555771000      4.696295000
H       -8.602296000      0.895260000      3.983435000
H       -9.879181000      1.797191000      5.909612000
H       -4.300831000      2.156230000      3.559170000
53
D(phenylmethanimine), electronic energy = -1908.80821814 a.u.
Ti      -4.225602000      0.619271000      0.597234000
O       -3.479336000      2.394740000      0.970041000
C       -2.246393000      2.520033000      1.431791000
C       -1.497196000      1.193052000      1.452167000
C       -2.109557000      0.240759000      0.417113000
O       -1.778801000      3.588174000      1.822571000
C       -1.602236000      0.548560000     -1.001201000
C       -2.089780000     -0.418791000     -2.086703000
N       -4.419511000     -1.533994000      0.004000000
O       -5.080031000      1.005569000     -0.947062000
C       -6.276431000      1.386162000     -1.614143000
C       -4.048973000     -2.734244000      0.296738000
C       -3.276747000     -3.163122000      1.462268000
C       -6.913732000      0.148245000     -2.246388000
C       -7.217819000      2.098950000     -0.643360000
H       -1.617810000      0.791514000      2.467728000
H       -0.422084000      1.375495000      1.312304000
H       -1.874094000     -0.799308000      0.670671000
H       -0.499037000      0.535010000     -0.987499000
H       -1.880426000      1.575107000     -1.279562000
H       -1.616342000     -0.198838000     -3.049936000
H       -3.173649000     -0.345671000     -2.220935000
H       -1.852846000     -1.455962000     -1.821753000
H       -5.983653000      2.085073000     -2.411199000
H       -7.798130000      0.424531000     -2.830036000
H       -6.202567000     -0.351489000     -2.911952000
H       -7.223130000     -0.556782000     -1.465796000
H       -8.119472000      2.444292000     -1.159769000
H       -6.718030000      2.961625000     -0.192756000
H       -7.513363000      1.414493000      0.159559000
C       -5.360213000      0.769732000      3.498470000
O       -4.852611000      0.296641000      2.255208000
C       -4.221935000      1.396010000      4.304490000
C       -6.512027000      1.742669000      3.250883000
C       -2.740164000     -4.465978000      1.433254000
C       -1.967239000     -4.938546000      2.493387000
H       -2.922411000     -5.103354000      0.572094000
C       -1.737146000     -4.120164000      3.604293000
H       -1.550460000     -5.940056000      2.456150000
C       -2.285235000     -2.831708000      3.652132000
H       -1.139932000     -4.486997000      4.433767000
C       -3.049518000     -2.351690000      2.591474000
H       -3.490307000     -1.364467000      2.640137000
H       -2.117956000     -2.201580000      4.520346000
H       -4.578946000      1.708648000      5.291376000
H       -3.827839000      2.272338000      3.780829000
H       -3.409264000      0.675959000      4.441465000
H       -6.151079000      2.610812000      2.689136000
H       -6.935919000      2.087807000      4.199734000
H       -7.302606000      1.258197000      2.670263000
H       -4.307625000     -3.539549000     -0.396110000
H       -5.740649000     -0.110943000      4.036427000
H       -4.937746000     -1.523753000     -0.874281000
53
TS(DE_trans, phenylmethanimine), electronic energy = -1908.77145704 a.u.
Ti      -4.315426000      0.826526000      0.606688000
O       -3.716415000      2.563217000      1.323049000
C       -2.512719000      2.787609000      1.805538000
C       -1.583044000      1.598911000      1.638111000
C       -1.953298000      0.782910000      0.392832000
O       -2.187063000      3.845679000      2.343799000
C       -1.729601000      1.571296000     -0.917343000
C       -1.817680000      0.721581000     -2.189944000
N       -4.188096000     -1.241413000      0.693631000
O       -4.865677000      1.126701000     -1.054085000
C       -5.970615000      0.994583000     -1.954878000
C       -2.907358000     -1.419213000      0.409886000
C       -1.939021000     -2.115663000      1.278797000
C       -6.087033000     -0.465379000     -2.387254000
C       -7.241355000      1.528288000     -1.298451000
H       -1.679970000      0.980350000      2.543147000
H       -0.543248000      1.952715000      1.612794000
H       -1.240988000     -0.037850000      0.369205000
H       -0.722673000      2.019302000     -0.863570000
H       -2.426018000      2.414136000     -0.997100000
H       -1.584285000      1.321163000     -3.076350000
H       -2.826115000      0.316999000     -2.319751000
H       -1.107379000     -0.113958000     -2.158568000
H       -5.720447000      1.614975000     -2.826257000
H       -6.889838000     -0.582335000     -3.122439000
H       -5.149074000     -0.806850000     -2.835460000
H       -6.303246000     -1.095506000     -1.518553000
H       -8.083070000      1.470962000     -1.996062000
H       -7.105556000      2.571246000     -0.996749000
H       -7.476665000      0.940003000     -0.405624000
C       -6.132078000      0.885794000      3.110681000
O       -5.706959000      0.761965000      1.756600000
C       -5.162578000      0.150116000      4.037941000
C       -6.265786000      2.367620000      3.462677000
C       -0.848219000     -2.773969000      0.685842000
C        0.071807000     -3.463521000      1.476178000
H       -0.727655000     -2.748587000     -0.393669000
C       -0.079203000     -3.483091000      2.866964000
H        0.905449000     -3.979647000      1.010451000
C       -1.152038000     -2.811605000      3.466017000
H        0.640381000     -4.013167000      3.483482000
C       -2.077516000     -2.130225000      2.677065000
H       -2.891786000     -1.592296000      3.152190000
H       -1.261206000     -2.812944000      4.545992000
H       -5.472708000      0.253257000      5.082687000
H       -4.154668000      0.567487000      3.932258000
H       -5.131074000     -0.918215000      3.801015000
H       -5.292871000      2.860362000      3.381158000
H       -6.645974000      2.483936000      4.483234000
H       -6.958506000      2.858859000      2.772681000
H       -2.633939000     -1.342252000     -0.637806000
H       -7.120259000      0.407675000      3.175291000
H       -4.443144000     -1.561437000      1.627930000
53
E(trans, phenylmethanimine), electronic energy = -1908.84239664 a.u.
Ti      -4.590467000      1.393880000      1.025618000
O       -5.950387000      0.901925000      2.258099000
C       -7.153466000      0.336521000      2.250403000
C       -7.645856000     -0.173017000      0.904371000
C       -6.673535000     -1.143680000      0.168163000
C       -5.989201000     -0.434191000     -1.035158000
N       -5.339048000      0.814656000     -0.613381000
C       -5.012887000     -1.339734000     -1.775913000
C       -5.244028000     -1.715439000     -3.104533000
C       -4.345078000     -2.550601000     -3.779175000
C       -3.202197000     -3.021601000     -3.127184000
C       -2.961972000     -2.648025000     -1.798578000
C       -3.859733000     -1.812913000     -1.132603000
H       -2.503116000     -3.669674000     -3.647729000
C       -7.413228000     -2.419420000     -0.281890000
C       -7.845831000     -3.316278000      0.884238000
O       -7.820763000      0.242328000      3.274228000
O       -4.321793000      3.135363000      0.795623000
O       -3.086103000      0.546663000      1.497743000
C       -1.687620000      0.276083000      1.467823000
C       -1.440535000     -1.152326000      1.949394000
C       -1.138886000      0.538606000      0.065888000
C       -3.523403000      4.313459000      0.923264000
C       -2.451808000      4.100151000      1.990523000
C       -2.941140000      4.661415000     -0.444564000
H       -7.817685000      0.709829000      0.277215000
H       -8.614603000     -0.643577000      1.077240000
H       -5.884643000     -1.462766000      0.864067000
H       -6.796400000     -0.169882000     -1.735051000
H       -6.133994000     -1.356259000     -3.615774000
H       -4.538978000     -2.831118000     -4.810677000
H       -2.073029000     -3.004407000     -1.285192000
H       -3.660667000     -1.506549000     -0.111169000
H       -6.759771000     -2.997019000     -0.943865000
H       -8.287149000     -2.131343000     -0.882652000
H       -8.367037000     -4.206628000      0.517375000
H       -8.520053000     -2.800484000      1.576401000
H       -6.973617000     -3.649850000      1.458808000
H       -1.216975000      0.974443000      2.174805000
H       -0.365083000     -1.347462000      2.015609000
H       -1.884136000     -1.303219000      2.937908000
H       -1.879854000     -1.876995000      1.256569000
H       -0.055126000      0.383802000      0.045800000
H       -1.349818000      1.568882000     -0.236531000
H       -1.604826000     -0.136151000     -0.658339000
H       -4.203604000      5.113628000      1.245165000
H       -1.880095000      5.020706000      2.145416000
H       -2.910715000      3.808219000      2.939920000
H       -1.762566000      3.308227000      1.680243000
H       -2.370321000      5.594086000     -0.388511000
H       -3.739968000      4.784376000     -1.181744000
H       -2.272975000      3.862324000     -0.783629000
H       -5.228798000      1.455917000     -1.397300000
53
E(cis, phenylmethanimine), electronic energy = -1908.84082975 a.u.
Ti      -4.570069000      1.552357000      0.981609000
O       -5.962693000      1.236534000      2.227083000
C       -7.133185000      0.625104000      2.336791000
C       -7.647139000     -0.157818000      1.129257000
C       -6.671476000     -1.115625000      0.385569000
C       -6.036006000     -0.442304000     -0.872411000
N       -5.330497000      0.801690000     -0.570455000
C       -5.190698000     -1.436508000     -1.668767000
C       -5.821040000     -2.441403000     -2.418204000
C       -5.069840000     -3.390776000     -3.116225000
C       -3.671080000     -3.345526000     -3.078918000
C       -3.035250000     -2.340977000     -2.343080000
C       -3.792255000     -1.394242000     -1.646068000
H       -3.085561000     -4.081569000     -3.622197000
O       -7.795041000      0.706368000      3.366470000
O       -4.288501000      3.269325000      0.585645000
O       -3.109164000      0.705761000      1.551193000
C       -1.860027000      0.053750000      1.748422000
C       -2.078910000     -1.452301000      1.880173000
C       -0.904853000      0.417263000      0.612168000
C       -3.309349000      4.303563000      0.442807000
C       -2.401428000      4.327792000      1.670746000
C       -2.545346000      4.087037000     -0.862203000
H       -8.026977000      0.587436000      0.418780000
H       -8.510298000     -0.719403000      1.491158000
H       -6.894095000     -0.176518000     -1.508614000
H       -6.907385000     -2.481692000     -2.456552000
H       -5.574669000     -4.161326000     -3.692206000
H       -1.950167000     -2.293322000     -2.309309000
H       -3.305217000     -0.612668000     -1.074897000
H       -1.454140000      0.442654000      2.693096000
H       -1.126374000     -1.953696000      2.080861000
H       -2.766696000     -1.670000000      2.702070000
H       -2.502276000     -1.858777000      0.956836000
H        0.077361000     -0.034932000      0.784082000
H       -0.781180000      1.501741000      0.547100000
H       -1.290343000      0.053919000     -0.345707000
H       -3.869262000      5.246691000      0.385389000
H       -1.674383000      5.142442000      1.592409000
H       -2.992420000      4.471765000      2.580213000
H       -1.860369000      3.379610000      1.755975000
H       -1.824543000      4.895277000     -1.023450000
H       -3.236467000      4.060611000     -1.709964000
H       -2.003773000      3.135767000     -0.825906000
C       -5.676276000     -1.837107000      1.314178000
H       -7.311532000     -1.902236000     -0.034375000
H       -4.995086000     -1.126490000      1.790553000
H       -5.045534000     -2.491114000      0.703953000
C       -6.366529000     -2.674973000      2.398799000
H       -6.954618000     -2.055979000      3.083819000
H       -5.625903000     -3.216483000      2.996579000
H       -7.042620000     -3.413366000      1.951089000
H       -5.243560000      1.382635000     -1.403212000
22
4-dimethylaminobenzaldehyde (Ehrlich's reagent), electronic energy : -479.606207657 a.u.
C       -6.558443000      1.721737000     -0.465721000
C       -6.601202000      0.438810000      0.161373000
C       -5.428307000      2.513152000     -0.387022000
C       -4.279772000      2.085046000      0.312199000
C       -4.316015000      0.820361000      0.931983000
C       -5.438540000      0.011340000      0.865384000
H       -7.416359000      2.091069000     -1.012697000
N       -7.716597000     -0.347699000      0.087502000
H       -5.414806000      3.485689000     -0.869882000
C       -3.082997000      2.908736000      0.403232000
H       -3.443037000      0.467441000      1.476599000
H       -5.417657000     -0.952360000      1.357246000
O       -2.939526000      4.027117000     -0.097457000
H       -2.249504000      2.457753000      0.980905000
C       -8.895786000      0.106712000     -0.644320000
C       -7.740296000     -1.655187000      0.736522000
H       -9.302002000      1.031774000     -0.216894000
H       -9.667705000     -0.659537000     -0.588145000
H       -8.667903000      0.283759000     -1.702659000
H       -6.969141000     -2.320298000      0.328061000
H       -8.711345000     -2.119327000      0.569984000
H       -7.585284000     -1.568012000      1.819066000
60
C(Ehrlich's reagent), electronic energy = -2062.67697146 a.u.
Ti      -4.231640000      0.725336000      0.886591000
O       -3.218945000      2.317553000      1.538242000
C       -2.186055000      2.786275000      0.861153000
C       -1.891150000      1.979069000     -0.391669000
C       -2.382964000      0.543776000     -0.197197000
O       -1.550890000      3.781775000      1.212296000
C       -2.416671000     -0.249378000     -1.509101000
C       -2.642235000     -1.757054000     -1.342887000
O       -4.437985000     -1.017251000      1.232905000
O       -5.325294000      1.280738000     -0.409536000
C       -6.362305000      0.955535000     -1.334533000
C       -4.219451000     -2.174729000      2.022368000
C       -2.869400000     -2.071613000      2.732560000
C       -5.386828000     -2.339540000      2.996508000
C       -6.110753000      1.722785000     -2.631131000
C       -6.437569000     -0.555457000     -1.546688000
H       -0.826838000      2.067558000     -0.649788000
H       -2.451593000      2.456462000     -1.210083000
H       -1.711521000      0.036028000      0.516717000
H       -1.464321000     -0.098485000     -2.047042000
H       -3.194264000      0.168983000     -2.163369000
H       -2.606554000     -2.271877000     -2.309800000
H       -3.608624000     -1.961266000     -0.875342000
H       -1.868628000     -2.194961000     -0.700036000
H       -7.303617000      1.303800000     -0.885390000
H       -4.198389000     -3.031872000      1.332774000
H       -2.671647000     -2.972108000      3.323458000
H       -2.064910000     -1.946480000      2.002461000
H       -2.867438000     -1.204056000      3.402569000
H       -5.267295000     -3.253273000      3.588537000
H       -6.333348000     -2.396658000      2.450242000
H       -5.430496000     -1.479649000      3.672823000
H       -6.922161000      1.544168000     -3.344725000
H       -6.047565000      2.797182000     -2.434326000
H       -5.168482000      1.396114000     -3.084105000
H       -7.280921000     -0.806624000     -2.198205000
H       -6.561279000     -1.069259000     -0.589271000
H       -5.514625000     -0.918251000     -2.010697000
C       -5.186914000      2.035172000      3.588087000
O       -5.328873000      1.168695000      2.691008000
C       -6.071202000      2.171930000      4.702373000
H       -4.334882000      2.723806000      3.508622000
C       -7.184390000      1.314658000      4.886823000
C       -8.026726000      1.461176000      5.965956000
H       -7.366229000      0.530268000      4.158962000
C       -7.804428000      2.490171000      6.937499000
H       -8.864526000      0.784550000      6.070254000
C       -6.679966000      3.350829000      6.747338000
N       -8.635561000      2.640350000      8.002929000
C       -5.844778000      3.187715000      5.660900000
H       -4.995899000      3.855672000      5.539096000
H       -6.469383000      4.142074000      7.454359000
C       -8.398854000      3.699024000      8.984043000
C       -9.782643000      1.750252000      8.183922000
H       -8.439218000      4.689982000      8.517081000
H       -7.423727000      3.579796000      9.470435000
H       -9.169794000      3.652615000      9.751223000
H       -9.463857000      0.706663000      8.286862000
H      -10.480378000      1.823491000      7.341714000
H      -10.313167000      2.034545000      9.091048000
60
D(Ehrlich's reagent), electronic energy = -2062.67311726 a.u.
Ti      -4.260912000      0.818976000      0.605703000
O       -3.508696000      2.574949000      1.058030000
C       -2.260147000      2.694373000      1.472857000
C       -1.497927000      1.376859000      1.409021000
C       -2.144600000      0.457918000      0.367264000
O       -1.786620000      3.751028000      1.889056000
C       -1.683786000      0.789894000     -1.060606000
C       -2.188461000     -0.188119000     -2.128823000
O       -4.437657000     -1.193534000      0.054057000
O       -5.158838000      1.348292000     -0.872906000
C       -6.387679000      1.282104000     -1.584880000
C       -4.113446000     -2.397060000      0.191334000
C       -3.421295000     -2.989962000      1.289162000
C       -6.326479000      0.125169000     -2.583609000
C       -7.560689000      1.152734000     -0.611926000
H       -1.572559000      0.936680000      2.413163000
H       -0.431516000      1.577915000      1.232369000
H       -1.912664000     -0.591345000      0.588406000
H       -0.580498000      0.802710000     -1.084126000
H       -1.995577000      1.810920000     -1.324010000
H       -1.789831000      0.065660000     -3.117358000
H       -3.280594000     -0.176864000     -2.187443000
H       -1.879156000     -1.213758000     -1.892838000
H       -6.486068000      2.229078000     -2.136235000
H       -7.250033000      0.074118000     -3.170497000
H       -5.483737000      0.256634000     -3.268768000
H       -6.190867000     -0.819426000     -2.047108000
H       -8.514210000      1.152449000     -1.150403000
H       -7.559043000      1.985045000      0.098364000
H       -7.477504000      0.217045000     -0.046731000
C       -5.340735000      0.990172000      3.501612000
O       -4.860881000      0.448820000      2.275171000
C       -4.153487000      1.408502000      4.370175000
C       -6.300929000      2.147130000      3.223353000
C       -3.056909000     -4.358328000      1.205098000
C       -2.363608000     -4.985304000      2.217415000
H       -3.322650000     -4.926238000      0.317074000
C       -1.995961000     -4.270049000      3.399917000
H       -2.102261000     -6.028857000      2.104177000
C       -2.384159000     -2.894395000      3.490649000
N       -1.309368000     -4.873482000      4.403233000
C       -3.070173000     -2.280775000      2.468237000
H       -3.372740000     -1.245793000      2.571829000
H       -2.144478000     -2.316335000      4.373440000
H       -4.498079000      1.754817000      5.350491000
H       -3.601886000      2.221434000      3.888196000
H       -3.473146000      0.564215000      4.519477000
H       -5.771113000      2.946037000      2.694065000
H       -6.705431000      2.548525000      4.158589000
H       -7.132952000      1.808140000      2.598839000
H       -4.387254000     -3.074279000     -0.631974000
H       -5.887969000      0.181759000      4.008801000
C       -0.923616000     -6.281246000      4.297179000
C       -0.948260000     -4.129510000      5.611307000
H       -0.274207000     -6.449565000      3.430649000
H       -1.803596000     -6.928650000      4.208824000
H       -0.376886000     -6.568984000      5.193302000
H       -0.305509000     -3.274690000      5.373013000
H       -0.403394000     -4.788449000      6.284971000
H       -1.839703000     -3.765289000      6.134459000
60
TS(DE_trans, Ehrlich's reagent), electronic energy = -2062.65137592 a.u.
Ti      -4.287282000      0.149097000      0.501632000
O       -3.689435000      1.776863000      1.410302000
C       -2.453346000      2.081008000      1.755403000
C       -1.431617000      1.069013000      1.271095000
C       -1.880062000      0.380175000     -0.011728000
O       -2.170400000      3.078719000      2.416403000
C       -1.997052000      1.305635000     -1.236954000
C       -2.203533000      0.545264000     -2.551825000
O       -3.986296000     -1.745505000      0.254123000
O       -5.073779000      0.690022000     -1.003384000
C       -6.385784000      0.671369000     -1.577288000
C       -2.689159000     -1.880111000      0.172703000
C       -1.900538000     -2.311962000      1.304052000
C       -6.553677000      1.927245000     -2.427784000
C       -6.558705000     -0.619203000     -2.375389000
H       -1.309115000      0.324023000      2.071109000
H       -0.460513000      1.570317000      1.158726000
H       -1.111362000     -0.348733000     -0.260043000
H       -1.056425000      1.879654000     -1.301194000
H       -2.791371000      2.050086000     -1.112682000
H       -2.223999000      1.232273000     -3.404627000
H       -3.151800000     -0.000218000     -2.540457000
H       -1.392577000     -0.173909000     -2.719550000
H       -7.108141000      0.688529000     -0.748692000
H       -7.560476000      1.964243000     -2.857049000
H       -6.399374000      2.823897000     -1.820183000
H       -5.824511000      1.929301000     -3.245279000
H       -7.565580000     -0.673036000     -2.802604000
H       -6.404283000     -1.488856000     -1.729694000
H       -5.828957000     -0.658101000     -3.191514000
C       -5.995878000      0.509089000      2.983440000
O       -5.605849000     -0.021742000      1.718769000
C       -7.510794000      0.376666000      3.121235000
C       -5.233191000     -0.204175000      4.098917000
C       -0.535536000     -2.632469000      1.147204000
C        0.251176000     -2.989800000      2.227318000
H       -0.085252000     -2.593176000      0.158435000
C       -0.295585000     -3.045949000      3.543675000
H        1.293566000     -3.224283000      2.056141000
C       -1.679893000     -2.733195000      3.694081000
N        0.475476000     -3.384881000      4.618537000
C       -2.448725000     -2.375199000      2.603490000
H       -3.496362000     -2.130193000      2.742868000
H       -2.147275000     -2.766021000      4.669613000
H       -7.849295000      0.821986000      4.062897000
H       -7.802359000     -0.679552000      3.110185000
H       -8.014700000      0.885361000      2.293706000
H       -5.468524000     -1.274574000      4.097430000
H       -5.504446000      0.210869000      5.075459000
H       -4.155085000     -0.081707000      3.957583000
H       -2.270904000     -2.018225000     -0.825949000
H       -5.714546000      1.571757000      2.983547000
C        1.897967000     -3.667987000      4.446911000
C       -0.097827000     -3.403558000      5.961947000
H       -0.921571000     -4.123616000      6.034138000
H       -0.473419000     -2.414465000      6.252562000
H        0.671633000     -3.698063000      6.674043000
H        2.434463000     -2.800254000      4.042870000
H        2.057287000     -4.519549000      3.774659000
H        2.331836000     -3.915619000      5.414551000
60
TS(DE_cis, Ehrlich's reagent), electronic energy = -2062.65062862 a.u.
Ti      -4.110031000      0.643221000      0.863708000
O       -3.988951000      2.522526000      1.390912000
C       -2.890676000      3.238093000      1.527107000
C       -1.632740000      2.466974000      1.177579000
C       -1.878455000      1.418346000      0.088463000
O       -2.894384000      4.405270000      1.913459000
C       -2.299336000      1.969559000     -1.281268000
C       -1.168332000      2.734344000     -1.994509000
O       -3.281445000     -1.095251000      0.898259000
O       -5.050291000      0.639179000     -0.654919000
C       -6.251976000      0.066358000     -1.181747000
C       -2.101755000     -0.920437000      0.356028000
H       -1.257437000     -0.845611000      1.043683000
C       -7.462614000      0.716156000     -0.515920000
C       -6.232361000      0.243834000     -2.697909000
H       -1.289591000      1.976736000      2.099611000
H       -0.846125000      3.179181000      0.897701000
H       -0.926391000      0.912061000     -0.052284000
H       -3.173993000      2.623230000     -1.184988000
H       -2.613924000      1.134839000     -1.917692000
H       -1.497916000      3.087896000     -2.978355000
H       -0.296522000      2.086099000     -2.142101000
H       -0.844921000      3.608461000     -1.419196000
H       -6.239245000     -1.007087000     -0.940432000
H       -8.389397000      0.253767000     -0.871439000
H       -7.400809000      0.598415000      0.569662000
H       -7.490925000      1.785817000     -0.750785000
H       -7.114934000     -0.222879000     -3.147675000
H       -5.336112000     -0.214163000     -3.126413000
H       -6.232100000      1.309615000     -2.950700000
C       -5.477873000      0.839021000      3.543750000
O       -5.231689000      0.330427000      2.233588000
C       -6.885715000      0.431836000      3.970485000
C       -4.395100000      0.332831000      4.496749000
H       -7.122455000      0.850681000      4.954354000
H       -6.964866000     -0.659512000      4.027504000
H       -7.623535000      0.797282000      3.249753000
H       -4.423982000     -0.760692000      4.557369000
H       -4.542450000      0.744090000      5.501006000
H       -3.405425000      0.634769000      4.137926000
C       -1.830160000     -1.342551000     -1.001052000
H       -5.413871000      1.934685000      3.474269000
C       -2.871471000     -1.685997000     -1.888336000
C       -0.507867000     -1.378537000     -1.489513000
C       -2.613356000     -2.051056000     -3.196161000
H       -3.894480000     -1.650152000     -1.531647000
C       -0.229161000     -1.738196000     -2.795967000
H        0.315399000     -1.116201000     -0.829520000
C       -1.278308000     -2.084101000     -3.697804000
H       -3.446535000     -2.305536000     -3.838238000
H        0.802292000     -1.751456000     -3.122893000
N       -1.015180000     -2.432552000     -4.992600000
C       -2.107001000     -2.760040000     -5.905408000
C        0.357144000     -2.436233000     -5.491443000
H       -2.793751000     -1.913558000     -6.030914000
H       -2.681393000     -3.623473000     -5.548428000
H       -1.693436000     -3.009494000     -6.881523000
H        0.984028000     -3.141572000     -4.932455000
H        0.811567000     -1.439658000     -5.425488000
H        0.356157000     -2.740517000     -6.537081000
60
E(trans, Ehrlich's reagent), electronic energy = -2062.71593545 a.u.
Ti      -4.215278000      1.479708000      1.762006000
O       -5.556575000      1.013623000      3.034827000
C       -6.365338000     -0.042624000      2.897786000
C       -7.219774000     -0.102141000      1.632758000
C       -6.658070000     -1.030876000      0.514387000
C       -5.544568000     -0.311635000     -0.292502000
O       -4.546677000      0.170089000      0.612983000
C       -4.865644000     -1.165932000     -1.334619000
C       -5.040949000     -0.928888000     -2.700108000
C       -4.441444000     -1.737337000     -3.666563000
C       -3.627600000     -2.835664000     -3.295058000
C       -3.425025000     -3.047227000     -1.905766000
C       -4.037388000     -2.231847000     -0.960041000
N       -3.058635000     -3.673267000     -4.244769000
C       -7.797544000     -1.508717000     -0.424502000
C       -7.612005000     -2.919611000     -1.000645000
O       -6.437435000     -0.913291000      3.755383000
O       -4.565780000      3.054795000      0.975988000
O       -2.519773000      1.291389000      2.331022000
C       -1.443561000      0.354735000      2.160558000
C       -1.867965000     -1.013353000      2.693552000
C       -1.031074000      0.313171000      0.689402000
C       -4.015962000      3.975034000      0.025415000
C       -2.693280000      4.531009000      0.548371000
C       -3.870381000      3.272597000     -1.324680000
H       -7.378946000      0.907460000      1.238808000
H       -8.188117000     -0.496332000      1.950773000
H       -6.209267000     -1.908249000      0.997639000
H       -5.997731000      0.561811000     -0.782619000
H       -5.660769000     -0.096805000     -3.025890000
H       -4.610042000     -1.503516000     -4.710042000
H       -2.789102000     -3.851555000     -1.558303000
H       -3.860538000     -2.424970000      0.094224000
H       -7.920853000     -0.786735000     -1.243249000
H       -8.739912000     -1.490454000      0.134072000
H       -8.478672000     -3.199162000     -1.609866000
H       -7.518055000     -3.655492000     -0.193478000
H       -6.720563000     -2.993726000     -1.627351000
H       -0.611194000      0.740930000      2.763851000
H       -1.040500000     -1.726839000      2.621820000
H       -2.176531000     -0.938001000      3.740501000
H       -2.711576000     -1.394167000      2.108245000
H       -0.171751000     -0.351540000      0.552362000
H       -0.758269000      1.313800000      0.340535000
H       -1.862408000     -0.056573000      0.079988000
H       -4.745707000      4.790868000     -0.065190000
H       -2.285973000      5.270092000     -0.149263000
H       -2.836678000      5.010025000      1.521626000
H       -1.966879000      3.719495000      0.665496000
H       -3.514645000      3.974234000     -2.086167000
H       -4.831171000      2.860908000     -1.647705000
H       -3.151876000      2.449231000     -1.243808000
C       -3.069014000     -3.263221000     -5.644017000
C       -2.019741000     -4.609630000     -3.830862000
H       -1.139692000     -4.102020000     -3.405579000
H       -1.698376000     -5.190112000     -4.696185000
H       -2.402052000     -5.314690000     -3.085868000
H       -4.094042000     -3.141732000     -6.008814000
H       -2.596747000     -4.039636000     -6.246679000
H       -2.529927000     -2.317071000     -5.809680000
60
E(cis, Ehrlich's reagent), electronic energy = -2062.71861916 a.u.
Ti      -4.319503000      1.559033000      1.485450000
O       -5.842531000      1.313211000      2.579372000
C       -6.849883000      0.444760000      2.663259000
C       -7.461606000     -0.035803000      1.348932000
C       -6.628421000     -1.056131000      0.512150000
C       -5.626397000     -0.354761000     -0.444433000
O       -4.584605000      0.250331000      0.309410000
C       -5.037896000     -1.283251000     -1.490935000
C       -5.812126000     -1.688074000     -2.585309000
C       -5.311115000     -2.549016000     -3.560061000
C       -3.989595000     -3.055267000     -3.478832000
C       -3.205546000     -2.623852000     -2.381450000
C       -3.728062000     -1.765524000     -1.414300000
N       -3.489346000     -3.941243000     -4.429127000
O       -7.286379000      0.086247000      3.749439000
O       -4.353558000      3.154845000      0.665279000
O       -2.779695000      1.234118000      2.341790000
C       -1.646068000      0.357452000      2.336166000
C       -2.110112000     -1.076892000      2.582306000
C       -0.886060000      0.521410000      1.020743000
C       -3.561543000      4.059482000     -0.110701000
C       -2.483048000      4.682691000      0.772648000
C       -2.987261000      3.319058000     -1.318391000
H       -7.670265000      0.846272000      0.732250000
H       -8.417705000     -0.493348000      1.609417000
H       -6.171491000      0.446560000     -0.964884000
H       -6.829538000     -1.317816000     -2.692994000
H       -5.954353000     -2.816562000     -4.388760000
H       -2.179878000     -2.953322000     -2.273044000
H       -3.096626000     -1.453738000     -0.589885000
H       -1.007271000      0.683208000      3.167964000
H       -1.252315000     -1.756051000      2.622716000
H       -2.656170000     -1.144514000      3.527936000
H       -2.776521000     -1.397929000      1.775695000
H        0.009683000     -0.107979000      1.013139000
H       -0.582876000      1.563253000      0.881577000
H       -1.524924000      0.231538000      0.179577000
H       -4.247640000      4.843911000     -0.458091000
H       -1.897550000      5.413232000      0.204694000
H       -2.936282000      5.188415000      1.630556000
H       -1.808364000      3.904309000      1.145041000
H       -2.428836000      4.007201000     -1.961206000
H       -3.790835000      2.863748000     -1.904809000
H       -2.310605000      2.524565000     -0.983789000
C       -5.957798000     -2.142282000      1.369935000
H       -7.354138000     -1.548559000     -0.148985000
H       -5.252319000     -1.670332000      2.064411000
H       -5.355777000     -2.779106000      0.712187000
C       -6.952248000     -3.012677000      2.147981000
H       -7.515108000     -2.424936000      2.879039000
H       -6.427666000     -3.806228000      2.690805000
H       -7.668873000     -3.489485000      1.468289000
C       -4.219273000     -4.108845000     -5.680969000
C       -2.050038000     -4.174926000     -4.474764000
H       -1.478737000     -3.252839000     -4.668490000
H       -1.830209000     -4.890744000     -5.267698000
H       -1.693709000     -4.607323000     -3.534739000
H       -5.227177000     -4.493445000     -5.497214000
H       -3.699079000     -4.839664000     -6.301323000
H       -4.306953000     -3.168510000     -6.248638000
57
14Cy, electronic energy = -1707.75034448 a.u.
C       -1.139513000      2.932174000     -0.197518000
C       -1.292173000      1.596365000     -0.949040000
C       -0.570111000      1.644586000     -2.308114000
Ti      -0.792875000     -0.096757000      0.209028000
O       -1.326497000     -1.497716000     -0.760449000
O        0.896718000      0.043006000      0.771713000
C        2.297932000     -0.096649000      0.914240000
C        2.625735000     -0.351554000      2.385083000
C        2.804830000     -1.207772000     -0.004482000
C       -1.417600000     -2.757729000     -1.398234000
C       -1.608384000     -2.544215000     -2.899563000
C       -0.179652000     -3.593132000     -1.073796000
H        2.748682000      0.858883000      0.605139000
H        3.708971000     -0.414732000      2.533930000
H        2.233101000      0.457565000      3.008367000
H        2.170879000     -1.293267000      2.712009000
H        3.895381000     -1.289833000      0.053102000
H        2.522925000     -1.000838000     -1.041531000
H        2.363602000     -2.166493000      0.288129000
H       -2.307962000     -3.259716000     -0.989572000
H       -1.733011000     -3.503473000     -3.413220000
H       -2.493377000     -1.928707000     -3.087244000
H       -0.734883000     -2.032348000     -3.318551000
H       -0.259858000     -4.591730000     -1.516161000
H       -0.065128000     -3.697432000      0.009592000
H        0.716318000     -3.103204000     -1.469435000
H       -2.365416000      1.390973000     -1.116332000
C       -1.966697000      0.018273000      1.959573000
C       -3.469908000      0.208182000      1.683807000
C       -1.730657000     -1.145718000      2.939555000
H       -1.555521000      0.947153000      2.395672000
C       -2.390435000     -2.448375000      2.452900000
H       -2.157829000     -0.890382000      3.925888000
H       -0.656621000     -1.304352000      3.100205000
C       -3.890166000     -2.246243000      2.180038000
H       -2.244583000     -3.245314000      3.193435000
H       -1.898670000     -2.774339000      1.527224000
C       -4.135850000     -1.090869000      1.195312000
H       -3.636267000      1.013726000      0.956280000
H       -3.718637000     -1.360192000      0.216344000
H       -5.213362000     -0.934085000      1.057431000
H       -4.398307000     -2.021262000      3.129871000
H       -4.335116000     -3.173476000      1.796641000
H       -3.974410000      0.528349000      2.612925000
C        0.908447000      2.044739000     -2.155625000
H       -1.062050000      2.385946000     -2.963058000
H       -0.648356000      0.678015000     -2.821635000
C        0.336233000      3.342724000     -0.044199000
H       -1.620777000      2.883420000      0.788594000
H       -1.665737000      3.727883000     -0.754400000
C        1.049400000      3.379895000     -1.406201000
H        1.385931000      2.111817000     -3.141655000
H        1.436332000      1.261712000     -1.594974000
H        0.842554000      2.616819000      0.605052000
H        0.406732000      4.321965000      0.446450000
H        0.609515000      4.180775000     -2.019423000
H        2.109490000      3.631280000     -1.272957000
18
Cyclohexane, electronic energy = -235.915454366 a.u.
C       -4.364170000      1.877264000      0.194091000
C       -4.324156000      0.406414000     -0.252949000
C       -3.055874000     -0.299096000      0.255625000
H       -4.341162000      0.365139000     -1.352155000
H       -5.219971000     -0.122278000      0.096348000
C       -1.785608000      0.452135000     -0.176751000
H       -3.026418000     -1.335387000     -0.103873000
H       -3.087979000     -0.346343000      1.354248000
C       -1.825622000      1.922985000      0.270289000
H       -1.701356000      0.412747000     -1.272923000
H       -0.893830000     -0.044242000      0.226159000
C       -3.093904000      2.628495000     -0.238285000
H       -0.929806000      2.451677000     -0.079007000
H       -1.808615000      1.964259000      1.369495000
H       -4.448423000      1.916652000      1.290263000
H       -5.255948000      2.373641000     -0.208821000
H       -3.123360000      3.664786000      0.121214000
H       -3.061799000      2.675742000     -1.336908000
39
3Cy, electronic energy = -1471.80906462 a.u.
C       -1.877569000      1.361457000      2.433581000
C       -1.414799000      0.674201000      1.149001000
C       -1.373805000     -0.849977000      1.282783000
O       -2.270674000      1.038388000      0.084368000
Ti      -2.992614000      0.758580000     -1.567959000
O       -4.476983000     -0.094421000     -2.226028000
C       -5.527857000     -1.003013000     -1.942268000
C       -6.738907000     -0.235998000     -1.407543000
C       -1.507907000      0.922876000     -3.028729000
C       -2.292354000      2.177709000     -2.926534000
C       -5.041476000     -2.074063000     -0.961944000
H       -0.402666000      1.033761000      0.900015000
H       -5.807218000     -1.489526000     -2.889661000
H       -1.199286000      1.132839000      3.262959000
H       -1.906021000      2.446810000      2.295054000
H       -2.884142000      1.019324000      2.700677000
H       -0.683679000     -1.157281000      2.076060000
H       -1.046225000     -1.302441000      0.340642000
H       -2.373591000     -1.231877000      1.519583000
H       -5.826733000     -2.810268000     -0.758804000
H       -4.170095000     -2.595818000     -1.370822000
H       -4.747821000     -1.604686000     -0.015120000
H       -7.583580000     -0.911488000     -1.232587000
H       -7.049061000      0.532825000     -2.122136000
H       -6.481585000      0.254253000     -0.461141000
C       -1.619645000      3.487907000     -2.510877000
H       -3.028759000      2.314539000     -3.726521000
C       -0.054449000      0.883723000     -2.518285000
H       -1.687078000      0.317833000     -3.922142000
C        0.594302000      2.277527000     -2.457095000
H        0.536042000      0.220601000     -3.162200000
H        0.007897000      0.445689000     -1.510257000
C       -0.319260000      3.268444000     -1.721494000
H       -2.311298000      4.114971000     -1.932057000
H       -1.370754000      4.065758000     -3.416733000
H       -0.556295000      2.867636000     -0.726717000
H        0.190301000      4.228438000     -1.572577000
H        0.773621000      2.647247000     -3.477454000
H        1.571884000      2.212119000     -1.961877000
42
TS(3Cy to 8Cy), electronic energy = -1660.42759672 a.u.
C       -0.809711000      1.116257000      1.698689000
C       -1.681205000      0.032376000      1.071343000
C       -2.868849000     -0.361243000      1.945239000
O       -2.168041000      0.500224000     -0.192213000
Ti      -2.428317000     -0.047153000     -1.871026000
O       -1.312894000     -1.705586000     -1.782140000
C       -0.590475000     -1.115953000     -2.654177000
O        0.388789000     -1.472262000     -3.278971000
O       -4.064810000     -0.600593000     -2.360498000
C       -5.360894000     -1.019909000     -1.934171000
C       -5.917626000     -0.019218000     -0.922185000
C       -0.764802000      0.976868000     -3.260743000
C       -2.030001000      1.638560000     -3.100628000
C       -5.270428000     -2.438946000     -1.375066000
H       -1.067114000     -0.856646000      0.870130000
H       -5.997553000     -1.022641000     -2.829986000
H       -0.407058000      0.769360000      2.655995000
H        0.028102000      1.365572000      1.041036000
H       -1.397849000      2.023410000      1.874457000
H       -2.522185000     -0.752671000      2.907353000
H       -3.465292000     -1.132919000      1.449485000
H       -3.508346000      0.508659000      2.130333000
H       -6.262849000     -2.805366000     -1.092343000
H       -4.845391000     -3.117569000     -2.120507000
H       -4.626507000     -2.450872000     -0.488436000
H       -6.931336000     -0.300979000     -0.619030000
H       -5.948172000      0.985167000     -1.355701000
H       -5.279016000      0.006841000     -0.032702000
C       -2.160528000      3.010131000     -2.430519000
H       -2.721519000      1.489076000     -3.935123000
C        0.454468000      1.513018000     -2.494602000
H       -0.547648000      0.552495000     -4.235463000
C        0.362543000      3.036005000     -2.305524000
H        1.363526000      1.225117000     -3.028095000
H        0.521057000      1.056988000     -1.500611000
C       -0.941306000      3.396529000     -1.581746000
H       -3.076773000      3.063373000     -1.829311000
H       -2.281402000      3.752643000     -3.233410000
H       -0.977715000      2.863035000     -0.625297000
H       -0.978857000      4.468431000     -1.356371000
H        0.397993000      3.538984000     -3.281996000
H        1.231291000      3.382208000     -1.733569000
42
8Cy, electronic energy = -1660.47840006 a.u.
Ti      -3.881031000      1.161580000      0.690128000
O       -2.586856000      2.295369000      1.583395000
C       -1.322624000      2.331760000      1.145929000
C       -1.149159000      1.542746000     -0.148375000
C       -2.127399000      0.353557000     -0.116530000
O       -0.438425000      2.948043000      1.724293000
C       -2.112570000     -0.415092000     -1.435675000
O       -4.686639000     -0.331233000      1.221922000
O       -4.636107000      1.949119000     -0.721154000
C       -5.692387000      1.912637000     -1.685788000
C       -4.968992000     -1.565850000      1.870470000
C       -3.707900000     -2.427561000      1.885722000
C       -5.516081000     -1.285224000      3.268546000
C       -5.180348000      1.247872000     -2.961780000
C       -6.911849000      1.202906000     -1.100519000
H       -1.821250000     -0.322226000      0.701519000
H       -5.946572000      2.959980000     -1.898929000
H       -5.743248000     -2.064454000      1.270288000
H       -3.921371000     -3.407422000      2.325058000
H       -3.331974000     -2.572899000      0.868800000
H       -2.925919000     -1.940491000      2.478455000
H       -5.788003000     -2.221640000      3.766726000
H       -6.404726000     -0.649423000      3.211576000
H       -4.758014000     -0.774404000      3.872582000
H       -5.948411000      1.282384000     -3.741463000
H       -4.285773000      1.759122000     -3.328941000
H       -4.926513000      0.201143000     -2.764639000
H       -7.737973000      1.207490000     -1.818787000
H       -7.242035000      1.701337000     -0.183856000
H       -6.659962000      0.165033000     -0.857331000
C       -0.678360000     -0.871152000     -1.779611000
H       -2.487394000      0.234104000     -2.237299000
H       -2.786221000     -1.278829000     -1.385175000
C        0.284759000      1.103319000     -0.473929000
H       -1.480336000      2.234136000     -0.942652000
C        0.304965000      0.312962000     -1.794777000
H        0.655044000      0.470618000      0.344053000
H        0.946747000      1.974668000     -0.532273000
H        1.321570000     -0.043031000     -2.000737000
H        0.035821000      0.990453000     -2.618434000
H       -0.666053000     -1.382348000     -2.750858000
H       -0.349260000     -1.603961000     -1.028949000
23
Ti(OiPr)2, electronic energy = -1237.06191091 a.u.
Ti      -1.502888000     -0.130861000     -1.077869000
O       -1.730675000      1.642708000     -1.028976000
C       -1.935563000      2.967784000     -1.488283000
O       -1.622509000     -0.769600000     -2.748794000
C       -1.756964000     -0.680745000     -4.157997000
C       -0.594922000      3.587847000     -1.881713000
C       -2.656346000      3.769841000     -0.404652000
H       -2.578134000      2.913646000     -2.379531000
H        0.063092000      3.650201000     -1.007593000
H       -0.738505000      4.596400000     -2.284975000
H       -0.101599000      2.972131000     -2.640375000
H       -2.034489000      3.830431000      0.495893000
H       -3.603043000      3.287782000     -0.140900000
H       -2.866659000      4.787267000     -0.752039000
C       -0.438099000     -1.077063000     -4.822192000
C       -2.206451000      0.727392000     -4.551074000
H       -2.536415000     -1.398918000     -4.455688000
H        0.352301000     -0.376010000     -4.531164000
H       -0.535428000     -1.063257000     -5.913449000
H       -0.140080000     -2.083306000     -4.511046000
H       -1.443103000      1.457617000     -4.260832000
H       -3.138269000      0.984349000     -4.037755000
H       -2.367613000      0.796303000     -5.632425000
16
Cyclohexene, electronic energy = -234.681032846 a.u.
C       -4.291593000      1.891893000     -0.068243000
C       -4.351444000      0.383491000     -0.135058000
C       -3.038525000     -0.265861000      0.333761000
H       -4.575088000      0.074629000     -1.168039000
H       -5.193466000      0.021016000      0.469384000
C       -1.826895000      0.457091000     -0.271966000
H       -3.027887000     -1.329938000      0.070492000
H       -2.978119000     -0.206917000      1.429414000
C       -1.790569000      1.928416000      0.174223000
H       -1.896963000      0.414095000     -1.367783000
H       -0.894057000     -0.046032000      0.007974000
C       -3.150939000      2.580225000      0.084870000
H       -1.070727000      2.493483000     -0.432626000
H       -1.422373000      1.997759000      1.209633000
H       -5.235220000      2.430349000     -0.149321000
H       -3.185876000      3.667242000      0.148947000
18
Hexene, electronic energy = -235.886807998 a.u.
C       -5.605573000     -0.186202000     -0.226362000
C       -4.377061000      0.685709000      0.057200000
H       -5.712292000     -0.972469000      0.530697000
H       -5.522465000     -0.675808000     -1.204130000
H       -6.526935000      0.406579000     -0.225840000
C       -3.067994000     -0.112985000      0.065795000
H       -4.498184000      1.189038000      1.026448000
H       -4.308844000      1.481904000     -0.696963000
C       -1.829835000      0.760109000      0.344228000
H       -2.940688000     -0.618870000     -0.901275000
H       -3.131249000     -0.906182000      0.824467000
C       -0.556551000     -0.038084000      0.406232000
H       -1.978638000      1.276691000      1.304282000
H       -1.746034000      1.538430000     -0.425445000
C        0.496697000      0.117773000     -0.404049000
H       -0.520810000     -0.811482000      1.176040000
H        0.503115000      0.873727000     -1.187269000
H        1.385561000     -0.500521000     -0.310945000
57
TS(3Cy to 14CyHex), electronic energy = -1707.70737981 a.u.
C       -1.082943000      0.980357000     -3.076283000
C        0.050151000      0.513483000     -3.908292000
Ti      -0.265890000     -0.762459000     -2.276757000
O       -1.216707000     -2.243703000     -2.797354000
O        0.951678000     -0.370168000     -0.987358000
C        2.164875000     -0.188316000     -0.292381000
C        1.895172000      0.501890000      1.045933000
C        2.866476000     -1.536823000     -0.117154000
C       -1.640688000     -3.554526000     -2.464489000
C       -0.676224000     -4.178636000     -1.451626000
C       -3.076309000     -3.506271000     -1.936996000
H        2.804368000      0.468950000     -0.904958000
H        2.835841000      0.725827000      1.560664000
H        1.350569000      1.437872000      0.889474000
H        1.292101000     -0.144779000      1.690885000
H        3.830843000     -1.414383000      0.388085000
H        3.038890000     -2.004327000     -1.091923000
H        2.239870000     -2.207213000      0.482209000
H       -1.622515000     -4.153722000     -3.388148000
H       -0.967715000     -5.206418000     -1.209390000
H        0.342557000     -4.188976000     -1.852546000
H       -0.675838000     -3.588111000     -0.527808000
H       -3.449044000     -4.514358000     -1.723992000
H       -3.737495000     -3.036745000     -2.671960000
H       -3.113681000     -2.917484000     -1.013778000
C       -2.089891000      0.058365000      0.833121000
C       -3.233647000      0.164442000      0.147005000
C       -1.538107000     -1.209723000      1.420833000
H       -1.470526000      0.946740000      0.966452000
C        1.372984000      1.302357000     -3.915968000
H       -0.214433000      0.070014000     -4.872665000
C       -1.027400000      2.331809000     -2.362278000
H       -2.072912000      0.759213000     -3.490742000
C        0.407542000      2.845225000     -2.163486000
H       -1.547247000      2.279247000     -1.396407000
H       -1.572494000      3.078942000     -2.963183000
C        1.194165000      2.766824000     -3.479712000
H        1.814258000      1.259070000     -4.919317000
H        2.116971000      0.845540000     -3.245654000
H        0.915630000      2.232127000     -1.407741000
H        0.383789000      3.874738000     -1.785193000
H        0.646741000      3.320400000     -4.256892000
H        2.175681000      3.246962000     -3.373139000
H       -2.223635000     -2.044649000      1.227160000
C       -1.254353000     -1.105672000      2.928932000
H       -0.597153000     -1.443132000      0.902765000
H       -2.197389000     -0.934594000      3.466184000
H       -0.627507000     -0.223104000      3.120655000
C       -0.558533000     -2.350776000      3.490928000
H       -1.182273000     -3.233450000      3.293126000
C       -0.271806000     -2.248060000      4.992967000
H        0.382316000     -2.511010000      2.945933000
H       -1.199823000     -2.114384000      5.561789000
H        0.377015000     -1.390929000      5.210130000
H        0.225331000     -3.148735000      5.369604000
H       -3.558143000      1.110841000     -0.276377000
H       -3.876145000     -0.696967000     -0.023230000
57
14CyHex, electronic energy = -1707.72816372 a.u.
C       -1.714793000      1.444781000     -0.879524000
C       -0.850969000      0.797285000     -1.805795000
C        0.436689000      1.425402000     -2.314927000
Ti      -0.611000000     -0.282160000      0.068674000
O       -0.982073000     -1.966668000     -0.467765000
O        1.073320000      0.222899000      0.513989000
C        2.468093000      0.005132000      0.596218000
C        2.993705000      0.597618000      1.904403000
C        2.776301000     -1.488381000      0.469608000
C       -1.397049000     -3.055507000     -1.267022000
C       -2.705784000     -2.713288000     -1.983037000
C       -0.277196000     -3.422316000     -2.242519000
H        2.934839000      0.537222000     -0.247438000
H        4.081810000      0.488906000      1.970724000
H        2.744576000      1.661473000      1.967697000
H        2.538525000      0.083377000      2.758623000
H        3.856431000     -1.668753000      0.492180000
H        2.375187000     -1.881933000     -0.469405000
H        2.310356000     -2.036167000      1.296883000
H       -1.575428000     -3.908269000     -0.592803000
H       -3.074908000     -3.574615000     -2.550353000
H       -3.471756000     -2.418521000     -1.258976000
H       -2.549645000     -1.880196000     -2.676336000
H       -0.553482000     -4.294549000     -2.845085000
H        0.642389000     -3.651156000     -1.694899000
H       -0.077032000     -2.579075000     -2.912660000
H       -1.319636000      0.112438000     -2.517136000
C       -1.459535000     -0.293198000      2.251125000
C       -2.405764000      0.528872000      1.675509000
C       -1.753049000     -1.715210000      2.700430000
H       -0.580914000      0.172952000      2.698339000
C       -3.066396000     -2.264084000      2.123399000
H       -1.815617000     -1.700878000      3.800031000
H       -0.917804000     -2.380725000      2.452386000
C       -4.177715000     -1.207227000      2.185765000
H       -3.360577000     -3.169151000      2.667386000
H       -2.902960000     -2.551039000      1.079193000
C       -3.803895000      0.026313000      1.344779000
H       -3.882718000     -0.230404000      0.280070000
H       -4.523437000      0.836202000      1.511113000
H       -4.331645000     -0.902762000      3.230494000
H       -5.127012000     -1.625076000      1.830389000
H       -2.792975000      1.320015000     -0.953857000
H        0.199051000      2.173133000     -3.090994000
C        1.424452000      0.408294000     -2.901105000
H        0.922281000      1.973628000     -1.497181000
H        0.945252000     -0.121456000     -3.737699000
H        1.641369000     -0.355494000     -2.144454000
C        2.740015000      1.030103000     -3.380659000
H        2.529745000      1.777365000     -4.158514000
C        3.729134000     -0.010744000     -3.917740000
H        3.202306000      1.577309000     -2.546819000
H        3.301390000     -0.557593000     -4.766902000
H        3.979935000     -0.745798000     -3.143150000
H        4.662642000      0.453920000     -4.254250000
H       -1.408388000      2.396943000     -0.442148000
H       -2.254740000      1.602222000      1.690893000
57
TS(14CyHex to 3Hex), electronic energy = -1707.71810551 a.u.
C       -1.039001000      0.940370000     -2.288921000
C       -0.007925000      0.356987000     -3.166589000
C        1.234718000      1.158072000     -3.529658000
Ti      -0.010686000     -0.605685000     -1.313236000
O       -0.720876000     -2.249250000     -1.616906000
O        1.508140000     -0.024606000     -0.493526000
C        2.813136000     -0.242838000      0.005764000
C        2.899559000      0.256164000      1.448706000
C        3.180065000     -1.723332000     -0.119653000
C       -1.551232000     -3.287742000     -2.097176000
C       -2.995495000     -2.793011000     -2.199752000
C       -1.011913000     -3.789772000     -3.437672000
H        3.504372000      0.347499000     -0.616606000
H        3.921305000      0.159916000      1.831989000
H        2.601971000      1.307706000      1.506605000
H        2.229892000     -0.328206000      2.089164000
H        4.203314000     -1.906811000      0.225434000
H        3.099542000     -2.046215000     -1.162780000
H        2.492521000     -2.328941000      0.482483000
H       -1.509508000     -4.110382000     -1.365990000
H       -3.658969000     -3.593524000     -2.544925000
H       -3.348587000     -2.444231000     -1.224931000
H       -3.053744000     -1.958290000     -2.907441000
H       -1.610655000     -4.628851000     -3.808719000
H        0.025815000     -4.120746000     -3.330600000
H       -1.042768000     -2.982269000     -4.177785000
H       -0.370111000     -0.280675000     -3.980160000
C       -0.957796000      0.047465000      2.110337000
C       -2.002190000      0.588528000      1.462751000
C       -0.873851000     -1.413329000      2.483591000
H       -0.112980000      0.677990000      2.380571000
C       -1.927731000     -2.260771000      1.751236000
H       -0.993886000     -1.514605000      3.573272000
H        0.134133000     -1.787543000      2.260200000
C       -3.295916000     -1.563127000      1.756335000
H       -1.998891000     -3.253201000      2.211618000
H       -1.606470000     -2.409430000      0.713054000
C       -3.222211000     -0.199835000      1.048372000
H       -3.197612000     -0.339668000     -0.042857000
H       -4.128033000      0.385935000      1.252199000
H       -3.619315000     -1.411981000      2.795647000
H       -4.052682000     -2.195502000      1.277075000
H       -2.088702000      0.728180000     -2.509250000
H        1.020208000      1.830339000     -4.378213000
C        2.447071000      0.285038000     -3.881341000
H        1.500744000      1.807531000     -2.684386000
H        2.187585000     -0.380274000     -4.718274000
H        2.665516000     -0.367429000     -3.024730000
C        3.703196000      1.086876000     -4.239042000
H        3.489631000      1.734736000     -5.100762000
C        4.912192000      0.197353000     -4.551361000
H        3.948435000      1.757996000     -3.403616000
H        4.703262000     -0.465502000     -5.399970000
H        5.164194000     -0.435336000     -3.691434000
H        5.798145000      0.791927000     -4.801056000
H       -0.879478000      1.957615000     -1.919602000
H       -1.979911000      1.645285000      1.201255000
41
3Hex, electronic energy = -1473.02356287 a.u.
C       -1.357023000      0.386686000      2.528737000
C       -1.899326000     -0.822318000      1.764822000
C       -3.382286000     -1.070795000      2.052725000
O       -1.702558000     -0.625567000      0.374287000
Ti      -2.418715000     -0.249208000     -1.259915000
O       -3.930511000     -0.702558000     -2.172955000
C       -5.261595000     -1.190668000     -2.170662000
C       -6.126589000     -0.324820000     -1.251668000
C       -1.078704000      0.813931000     -2.461904000
C       -1.957977000      1.734271000     -1.702813000
C       -1.362352000      2.622670000     -0.618362000
C       -0.661750000      3.879880000     -1.162895000
C       -5.272494000     -2.664044000     -1.758180000
H       -1.326100000     -1.715554000      2.057153000
H       -5.642512000     -1.107139000     -3.199983000
H       -1.447610000      0.234876000      3.609979000
H       -0.303027000      0.551041000      2.285019000
H       -1.917078000      1.286125000      2.250595000
H       -3.552014000     -1.260057000      3.118089000
H       -3.741685000     -1.933175000      1.481981000
H       -3.969669000     -0.193598000      1.755487000
H       -6.287175000     -3.074750000     -1.800975000
H       -4.630010000     -3.250919000     -2.422126000
H       -4.896814000     -2.766306000     -0.733241000
H       -7.171165000     -0.654212000     -1.272169000
H       -6.083654000      0.722861000     -1.565125000
H       -5.758064000     -0.393404000     -0.221409000
H       -2.733138000      2.236792000     -2.293046000
H       -2.148511000      2.932474000      0.085515000
H       -0.642544000      2.040637000     -0.027570000
C       -0.060807000      4.765925000     -0.064579000
H        0.130127000      3.571703000     -1.860237000
H       -1.380756000      4.467217000     -1.753096000
H       -0.024704000      0.779630000     -2.168839000
H       -1.218582000      0.733938000     -3.542936000
H        0.653376000      4.173416000      0.524642000
H       -0.856333000      5.066799000      0.631883000
C        0.639512000      6.015115000     -0.612203000
H        1.460322000      5.740823000     -1.286027000
H        1.058426000      6.628972000      0.193251000
H       -0.060359000      6.640041000     -1.180288000
44
TS(3Hex to 8Hex), electronic energy = -1661.64034458 a.u.
C       -0.822418000     -0.131212000      2.331950000
C       -2.063009000     -0.782503000      1.723399000
C       -3.360239000     -0.082312000      2.124865000
O       -1.951795000     -0.778602000      0.305819000
Ti      -1.995504000     -0.813335000     -1.465038000
O       -0.899791000     -2.419795000     -1.982082000
C       -0.274258000     -1.556161000     -2.677407000
O        0.673073000     -1.612781000     -3.435290000
O       -3.574229000     -1.086990000     -2.241575000
C       -4.998024000     -1.136466000     -2.135156000
C       -5.514590000      0.220916000     -1.660977000
C       -0.706739000      0.707993000     -2.788010000
C       -1.687281000      1.305627000     -1.974947000
C       -1.304576000      2.137389000     -0.761799000
C       -0.987560000      3.598414000     -1.126911000
C       -5.394201000     -2.281548000     -1.205440000
H       -2.108247000     -1.835857000      2.033493000
H       -5.376893000     -1.339522000     -3.145991000
H       -0.861489000     -0.191644000      3.424576000
H        0.083150000     -0.638341000      1.986018000
H       -0.765825000      0.922570000      2.041980000
H       -3.490398000     -0.113643000      3.211546000
H       -4.219200000     -0.570967000      1.655961000
H       -3.338596000      0.965009000      1.805360000
H       -6.484091000     -2.367938000     -1.146782000
H       -4.986332000     -3.228921000     -1.569961000
H       -5.001720000     -2.098028000     -0.199218000
H       -6.608229000      0.219199000     -1.610627000
H       -5.198082000      1.012828000     -2.346223000
H       -5.116340000      0.443760000     -0.664899000
H       -2.632087000      1.571584000     -2.452352000
H       -2.115641000      2.117631000     -0.025091000
H       -0.431039000      1.690310000     -0.271234000
C       -0.618160000      4.450084000      0.093823000
H       -0.162253000      3.615912000     -1.852296000
H       -1.856025000      4.042124000     -1.634262000
H        0.343053000      0.793840000     -2.522722000
H       -0.888462000      0.528529000     -3.843141000
H        0.244077000      3.995801000      0.601493000
H       -1.447248000      4.425488000      0.814654000
C       -0.293895000      5.904138000     -0.267390000
H        0.552173000      5.956179000     -0.963140000
H       -0.033557000      6.489908000      0.621110000
H       -1.150902000      6.389331000     -0.749888000
44
8Hex, electronic energy = -1661.68733538 a.u.
Ti      -3.666164000      1.136223000      0.834256000
O       -2.285937000      2.227060000      1.650621000
C       -1.070323000      2.255923000      1.097489000
C       -0.984853000      1.407371000     -0.164810000
C       -1.993925000      0.250424000     -0.097478000
O       -0.147011000      2.914291000      1.557817000
C       -2.188928000     -0.473169000     -1.427262000
C       -3.186466000     -1.636081000     -1.364345000
O       -4.476439000     -0.298421000      1.478769000
O       -4.502204000      1.873061000     -0.554852000
C       -5.632528000      1.867204000     -1.432785000
C       -4.923523000     -1.567018000      1.937675000
C       -3.803121000     -2.241218000      2.725765000
C       -6.201920000     -1.378231000      2.750788000
C       -5.179471000      1.437716000     -2.826622000
C       -6.732784000      0.969699000     -0.869630000
H        0.050434000      1.080978000     -0.327012000
H       -1.236042000      2.075385000     -1.002282000
H       -1.664066000     -0.466186000      0.672409000
H       -1.216912000     -0.861159000     -1.776936000
H       -2.517598000      0.249847000     -2.185061000
C       -3.315871000     -2.405307000     -2.682730000
H       -4.172903000     -1.253201000     -1.070660000
H       -2.884997000     -2.329097000     -0.566014000
H       -5.992455000      2.904301000     -1.472483000
H       -5.146552000     -2.161926000      1.040923000
H       -4.110720000     -3.241740000      3.046989000
H       -2.905640000     -2.333128000      2.107156000
H       -3.556666000     -1.647798000      3.612955000
H       -6.593907000     -2.348866000      3.071856000
H       -6.964776000     -0.873913000      2.150391000
H       -5.997801000     -0.772048000      3.640117000
H       -6.008602000      1.527129000     -3.536148000
H       -4.353190000      2.065158000     -3.172769000
H       -4.844996000      0.395938000     -2.812811000
H       -7.616282000      1.000401000     -1.515235000
H       -7.019570000      1.296569000      0.134356000
H       -6.380045000     -0.065047000     -0.805148000
H       -3.604580000     -1.707806000     -3.481624000
C       -4.335747000     -3.546939000     -2.605188000
H       -2.333083000     -2.805980000     -2.966829000
H       -5.332903000     -3.164393000     -2.355442000
H       -4.055063000     -4.270664000     -1.830316000
H       -4.411319000     -4.085940000     -3.555892000
49
14, electronic energy = -1552.88277406 a.u.
Ti      -2.061187000      0.193730000     -0.439921000
C       -0.747927000      1.819296000     -0.200341000
O       -3.719758000      0.818796000     -0.714441000
C       -2.006872000     -0.751037000      1.437133000
O       -1.358349000     -0.933112000     -1.633957000
C       -1.288491000     -1.640649000     -2.865058000
C       -5.024678000      0.655213000     -1.257903000
C       -1.128692000     -0.644264000     -4.012767000
C       -0.142193000     -2.647376000     -2.790798000
C       -4.922800000      0.200438000     -2.713840000
C       -5.810723000     -0.325507000     -0.388053000
C       -2.298640000      0.211270000      2.598439000
C       -2.179946000     -0.409954000      4.006134000
C        0.629973000      1.392998000      0.328312000
C        1.621601000      2.549880000      0.572730000
C       -0.751299000     -0.825206000      4.378027000
C        1.198590000      3.496435000      1.702533000
H       -0.648147000      2.347172000     -1.162572000
H       -1.253367000      2.507339000      0.495372000
H       -0.996688000     -1.182553000      1.513541000
H       -2.718489000     -1.592301000      1.441521000
H       -2.237425000     -2.183109000     -2.988273000
H       -5.510759000      1.640713000     -1.220750000
H       -1.109106000     -1.165214000     -4.975922000
H       -1.960523000      0.066436000     -4.015972000
H       -0.193519000     -0.085473000     -3.896897000
H       -0.090584000     -3.238341000     -3.711412000
H       -0.285893000     -3.328069000     -1.946219000
H        0.810550000     -2.123015000     -2.657654000
H       -5.917409000      0.111739000     -3.163319000
H       -4.337284000      0.917233000     -3.297508000
H       -4.425890000     -0.775080000     -2.765378000
H       -6.838636000     -0.428339000     -0.751841000
H       -5.838441000      0.022827000      0.648796000
H       -5.329962000     -1.310150000     -0.409708000
H       -3.312016000      0.618258000      2.479753000
H       -1.618629000      1.074281000      2.548283000
H       -2.545295000      0.316562000      4.745678000
H       -2.846549000     -1.281475000      4.069112000
H        0.512420000      0.838438000      1.270765000
H        1.084109000      0.688430000     -0.381672000
H        2.607691000      2.126468000      0.810608000
H        1.743038000      3.118540000     -0.359887000
H       -0.704268000     -1.219618000      5.399278000
H       -0.369330000     -1.600304000      3.705039000
H       -0.069304000      0.032275000      4.317289000
H        1.949887000      4.276103000      1.871053000
H        0.249184000      3.993492000      1.476416000
H        1.069224000      2.945685000      2.642753000
14
Butane, electronic energy = -158.483804716 a.u.
C       -2.474075000     -1.553447000      0.000084000
C       -1.162678000     -0.759451000     -0.000121000
C       -1.378153000      0.759453000      0.000107000
C       -0.066751000      1.553446000     -0.000098000
H       -2.291280000     -2.633828000     -0.000088000
H       -3.076752000     -1.316071000      0.885229000
H       -3.077158000     -1.315860000     -0.884728000
H       -0.564214000     -1.037237000     -0.879212000
H       -0.563813000     -1.037444000      0.878631000
H       -1.976615000      1.037242000      0.879197000
H       -1.977014000      1.037448000     -0.878647000
H       -0.249546000      2.633827000      0.000072000
H        0.535924000      1.316067000     -0.885243000
H        0.536327000      1.315857000      0.884716000
12
Butene, electronic energy = -157.246359182 a.u.
C       -1.260030000      2.091597000     -0.518528000
C       -0.797337000      1.339457000     -1.523668000
C       -2.622782000      2.727358000     -0.459920000
C       -2.551177000      4.261125000     -0.350327000
H       -3.162346000      2.337046000      0.414900000
H       -3.204414000      2.441412000     -1.344980000
H       -3.553521000      4.694981000     -0.268364000
H       -2.062972000      4.692926000     -1.230894000
H       -1.979098000      4.565682000      0.533780000
H        0.203051000      0.915278000     -1.506234000
H       -1.408604000      1.121980000     -2.397756000
H       -0.610728000      2.287858000      0.337181000
35
TS(3a to Decoord), electronic energy = -1394.31429169 a.u.
C       -1.913593000     -1.769704000      4.614371000
C       -2.950549000     -1.878606000      3.496173000
O       -3.058784000     -0.630014000      2.834655000
Ti      -3.224615000      0.509186000      1.458818000
O       -3.489552000     -0.357617000     -0.084660000
C       -3.780983000     -1.431834000     -0.958447000
C       -3.666955000     -2.758167000     -0.205526000
C       -4.324172000     -2.309210000      4.010222000
C       -3.221559000      2.643424000     -1.116664000
C       -4.710257000      2.849457000     -1.140950000
C       -5.255932000      3.084997000     -2.558888000
C       -2.354818000      3.295399000     -0.326529000
C       -5.165430000     -1.223926000     -1.573922000
H       -5.185048000      1.946728000     -0.725545000
H       -3.028293000     -1.412410000     -1.762060000
H       -2.601541000     -2.616356000      2.758346000
H       -1.777175000     -2.736270000      5.111791000
H       -0.949876000     -1.446806000      4.207742000
H       -2.238842000     -1.036095000      5.360989000
H       -4.268449000     -3.296186000      4.482819000
H       -5.039390000     -2.355443000      3.182820000
H       -4.695199000     -1.588553000      4.747781000
H       -3.852464000     -3.604924000     -0.875289000
H       -4.396846000     -2.785684000      0.611337000
H       -2.666685000     -2.862267000      0.226279000
H       -2.686280000      4.070181000      0.362504000
H       -1.290181000      3.080434000     -0.351609000
H       -2.843434000      1.871661000     -1.786874000
H       -4.984247000      3.682883000     -0.482799000
H       -5.393637000     -2.018347000     -2.293074000
H       -5.928397000     -1.230873000     -0.787360000
H       -5.212002000     -0.260413000     -2.090799000
H       -6.346269000      3.185101000     -2.544708000
H       -4.835138000      3.996406000     -2.997485000
H       -5.003864000      2.246835000     -3.218885000
16
Styrene, electronic energy = -309.686165688 a.u.
C       -0.447201000     -2.538748000     -1.763324000
C       -1.296727000     -3.191333000     -0.953894000
H        0.354951000     -1.934621000     -1.351395000
H       -0.516049000     -2.579225000     -2.846790000
C       -2.431291000     -4.047804000     -1.346674000
H       -1.154228000     -3.093178000      0.122065000
C       -2.772075000     -4.308400000     -2.689504000
C       -3.856331000     -5.125562000     -3.006256000
C       -4.629074000     -5.704812000     -1.990749000
C       -4.304127000     -5.457143000     -0.654370000
C       -3.216997000     -4.637813000     -0.338600000
H       -4.894646000     -5.900167000      0.142407000
H       -2.971601000     -4.450668000      0.703883000
H       -2.187413000     -3.871603000     -3.493072000
H       -4.100966000     -5.312906000     -4.047946000
H       -5.472875000     -6.340876000     -2.241321000
51
TS(3a to 14 StyBu), electronic energy = -1704.08240913 a.u.
C       -1.250922000      1.322861000      2.977077000
C       -1.473087000      0.010824000      2.223571000
C       -2.553449000     -0.858911000      2.869605000
O       -1.816195000      0.296929000      0.880960000
Ti      -2.721761000      0.041064000     -0.675331000
O       -4.309695000     -0.666042000     -1.201582000
C       -5.399627000     -1.564095000     -1.075497000
C       -6.666790000     -0.897202000     -1.610591000
C       -1.421080000      0.240272000     -2.304958000
C       -2.134426000      1.509328000     -2.033298000
C       -1.354044000      2.720562000     -1.536817000
C       -0.608411000      3.461075000     -2.661385000
C       -5.543676000     -2.008751000      0.380882000
H       -0.527260000     -0.553120000      2.209366000
H       -5.171182000     -2.443552000     -1.691774000
H       -0.929730000      1.129678000      4.006542000
H       -0.483995000      1.923568000      2.478395000
H       -2.181212000      1.901861000      3.004237000
H       -2.282776000     -1.120955000      3.898269000
H       -2.687011000     -1.780159000      2.295161000
H       -3.508062000     -0.320425000      2.884343000
H       -6.352231000     -2.739931000      0.488326000
H       -4.612701000     -2.467681000      0.725541000
H       -5.762592000     -1.145135000      1.019600000
H       -7.513863000     -1.591144000     -1.572631000
H       -6.522026000     -0.581665000     -2.648633000
H       -6.912605000     -0.013497000     -1.010332000
H       -2.920247000      1.769857000     -2.752508000
H       -2.032941000      3.422366000     -1.032960000
H       -0.631225000      2.396507000     -0.776404000
H        0.100976000      2.789805000     -3.159133000
H       -0.050229000      4.324161000     -2.277433000
H       -1.311692000      3.823986000     -3.420910000
H       -0.350179000      0.212933000     -2.081983000
H       -1.676887000     -0.314894000     -3.210345000
C       -0.801793000     -2.923498000     -0.035544000
C       -1.929419000     -3.653368000     -0.035433000
H       -0.275478000     -2.717499000      0.890434000
H       -0.379575000     -2.496164000     -0.940457000
C       -2.764162000     -4.002301000     -1.198532000
H       -2.281972000     -4.051167000      0.915924000
C       -2.584294000     -3.419345000     -2.467733000
C       -3.403636000     -3.773456000     -3.537952000
C       -4.424022000     -4.718520000     -3.367085000
C       -4.618462000     -5.301901000     -2.111773000
C       -3.797924000     -4.943190000     -1.039539000
H       -5.411308000     -6.029577000     -1.964710000
H       -3.961407000     -5.393220000     -0.063575000
H       -1.822862000     -2.660188000     -2.609412000
H       -3.255912000     -3.302315000     -4.505499000
H       -5.064543000     -4.988152000     -4.201595000
51
14StyBu, electronic energy = -1704.10122909 a.u.
C       -0.885886000      0.347296000      2.714884000
C       -1.471644000     -0.915931000      2.084058000
C       -2.682853000     -1.451150000      2.847787000
O       -1.841741000     -0.642313000      0.746435000
Ti      -2.117945000     -0.970577000     -1.003063000
O       -3.763036000     -1.211946000     -1.708000000
C       -5.081827000     -1.723601000     -1.590440000
C       -5.982316000     -1.020754000     -2.605289000
C       -0.744272000      0.059427000     -2.673403000
C       -1.551705000      0.967040000     -1.992057000
C       -0.992523000      1.946770000     -0.975191000
C       -0.568726000      3.273600000     -1.630890000
C       -5.576923000     -1.561559000     -0.152888000
H       -0.693123000     -1.695476000      2.061386000
H       -5.032826000     -2.793961000     -1.831232000
H       -0.549698000      0.147772000      3.738053000
H       -0.034059000      0.705184000      2.128842000
H       -1.642753000      1.139065000      2.743152000
H       -2.411436000     -1.708025000      3.877479000
H       -3.074303000     -2.346361000      2.354838000
H       -3.476252000     -0.695842000      2.871603000
H       -6.581398000     -1.983025000     -0.037562000
H       -4.900851000     -2.076527000      0.535884000
H       -5.607689000     -0.500156000      0.119263000
H       -6.995791000     -1.435457000     -2.573268000
H       -5.586376000     -1.147354000     -3.617833000
H       -6.037478000      0.051604000     -2.385221000
H       -2.503994000      1.250987000     -2.445024000
H       -1.735873000      2.146131000     -0.195321000
H       -0.131334000      1.493822000     -0.469267000
H        0.211670000      3.104414000     -2.381121000
H       -0.180403000      3.975757000     -0.883896000
H       -1.418601000      3.750542000     -2.132937000
H        0.320184000      0.005831000     -2.465566000
H       -1.055744000     -0.364163000     -3.624100000
C       -0.489911000     -2.424574000     -1.794526000
C       -1.385603000     -3.080361000     -0.923302000
H        0.480021000     -2.121735000     -1.409717000
H       -0.506012000     -2.613943000     -2.863293000
C       -2.473745000     -3.991180000     -1.323505000
H       -1.092294000     -3.167479000      0.122870000
C       -2.791140000     -4.269761000     -2.669421000
C       -3.842516000     -5.126888000     -2.999154000
C       -4.607028000     -5.736885000     -1.997360000
C       -4.302733000     -5.474492000     -0.656247000
C       -3.253915000     -4.615329000     -0.327267000
H       -4.886189000     -5.936893000      0.135410000
H       -3.034396000     -4.410467000      0.717932000
H       -2.219554000     -3.803612000     -3.465738000
H       -4.066668000     -5.318934000     -4.045125000
H       -5.424962000     -6.402333000     -2.257103000
51
TS(14StyBu to 3Sty), electronic energy = -1704.08643051 a.u.
C        0.331111000      0.526183000      2.048137000
C       -0.767500000     -0.536664000      2.091984000
C       -2.148818000      0.062765000      2.365512000
O       -0.783329000     -1.247844000      0.865439000
Ti      -1.599916000     -1.691451000     -0.700850000
O       -3.108070000     -1.214987000     -1.568426000
C       -4.455589000     -1.201725000     -2.003772000
C       -4.860730000      0.225310000     -2.371245000
C        0.284148000      0.971433000     -2.184629000
C       -1.023796000      1.254631000     -2.259373000
C       -1.787297000      2.112112000     -1.288037000
C       -2.469923000      3.309456000     -1.970223000
C       -5.348452000     -1.809782000     -0.921915000
H       -0.529697000     -1.260902000      2.886093000
H       -4.512521000     -1.834851000     -2.901060000
H        0.400227000      1.051684000      3.006829000
H        1.299752000      0.065363000      1.831440000
H        0.113226000      1.258568000      1.263372000
H       -2.169305000      0.578451000      3.331529000
H       -2.909359000     -0.724857000      2.372545000
H       -2.404839000      0.781756000      1.579008000
H       -6.393074000     -1.834359000     -1.251264000
H       -5.026608000     -2.831324000     -0.702218000
H       -5.284492000     -1.212050000     -0.005046000
H       -5.880660000      0.243076000     -2.770242000
H       -4.184452000      0.633488000     -3.128121000
H       -4.821253000      0.871937000     -1.487841000
H       -1.606239000      0.844257000     -3.084609000
H       -2.556322000      1.491342000     -0.810521000
H       -1.118051000      2.461638000     -0.493162000
H       -1.729923000      3.974373000     -2.428734000
H       -3.050254000      3.891102000     -1.246201000
H       -3.154456000      2.973561000     -2.757110000
H        0.901341000      1.351327000     -1.373226000
H        0.773752000      0.344532000     -2.924608000
C       -0.511731000     -3.114874000     -1.788559000
C       -1.447876000     -3.797300000     -0.878937000
H        0.549972000     -3.192564000     -1.545891000
H       -0.698094000     -3.161245000     -2.863485000
C       -2.689715000     -4.472995000     -1.301344000
H       -1.013358000     -4.215702000      0.031765000
C       -3.216576000     -4.382134000     -2.608035000
C       -4.425353000     -4.992565000     -2.947406000
C       -5.148986000     -5.723372000     -1.998154000
C       -4.635972000     -5.837631000     -0.699744000
C       -3.429781000     -5.224552000     -0.360176000
H       -5.178503000     -6.405993000      0.051495000
H       -3.048548000     -5.316597000      0.654486000
H       -2.685500000     -3.809124000     -3.361140000
H       -4.805507000     -4.893954000     -3.961123000
H       -6.089720000     -6.196233000     -2.264439000
39
3Sty, electronic energy = -1546.83002879 a.u.
C       -1.191479000      1.023711000      2.203554000
C       -1.378082000     -0.488220000      2.338320000
C       -2.758836000     -0.857189000      2.886530000
O       -1.181095000     -1.105280000      1.073732000
Ti      -1.974614000     -1.618794000     -0.487416000
O       -3.534624000     -1.260512000     -1.332636000
C       -4.899404000     -1.501146000     -1.639624000
C       -5.619258000     -0.166658000     -1.827172000
C       -5.528805000     -2.364502000     -0.545525000
H       -0.607207000     -0.884179000      3.016372000
H       -4.922680000     -2.062145000     -2.585318000
H       -1.286458000      1.516049000      3.177510000
H       -0.203457000      1.251748000      1.791900000
H       -1.951928000      1.434287000      1.528866000
H       -2.911191000     -0.433577000      3.884990000
H       -2.865528000     -1.944946000      2.947866000
H       -3.539916000     -0.470712000      2.220614000
H       -6.576084000     -2.584364000     -0.779697000
H       -4.985649000     -3.309515000     -0.455104000
H       -5.488011000     -1.838912000      0.415864000
H       -6.661682000     -0.329947000     -2.121777000
H       -5.127275000      0.428236000     -2.603143000
H       -5.606628000      0.403854000     -0.891351000
C       -0.661618000     -2.654050000     -1.749934000
C       -1.394650000     -3.612439000     -0.904491000
C       -2.500702000     -4.472975000     -1.366876000
H       -0.840925000     -4.030096000     -0.060464000
C       -3.106273000     -4.344732000     -2.635971000
C       -4.190860000     -5.142279000     -3.006077000
C       -4.706416000     -6.101573000     -2.127127000
C       -4.111424000     -6.253001000     -0.867988000
C       -3.029972000     -5.454079000     -0.497029000
H       -4.492098000     -6.996392000     -0.172183000
H       -2.583432000     -5.579334000      0.486957000
H       -2.737705000     -3.598905000     -3.332748000
H       -4.637283000     -5.011115000     -3.988539000
H       -5.550629000     -6.720034000     -2.417337000
H       -0.882089000     -2.623515000     -2.818990000
H        0.403350000     -2.536506000     -1.539626000
42
TS(3Sty to 8Sty), electronic energy = -1735.44481160 a.u.
C       -3.401552000     -0.519542000      2.327691000
C       -2.189647000     -0.078454000      1.511522000
C       -0.859691000     -0.511217000      2.123443000
O       -2.302944000     -0.623304000      0.199865000
Ti      -1.982108000     -0.950456000     -1.511365000
O       -0.735896000     -2.519664000     -1.562458000
C       -0.084683000     -1.732698000     -2.326263000
O        0.958019000     -1.818308000     -2.941008000
O       -3.395022000     -1.456698000     -2.476398000
C       -4.821046000     -1.596693000     -2.423188000
C       -5.461788000     -0.210334000     -2.397305000
C       -0.675838000      0.490107000     -2.913861000
C       -1.745740000      1.156514000     -2.304600000
C       -1.628478000      2.084604000     -1.158004000
C       -0.431327000      2.273155000     -0.440517000
C       -5.205302000     -2.448759000     -1.215111000
H       -2.200662000      1.012427000      1.397462000
H       -5.109396000     -2.116822000     -3.346201000
H       -3.368280000     -0.073779000      3.327282000
H       -4.326873000     -0.204895000      1.835747000
H       -3.414200000     -1.610035000      2.430889000
H       -0.738403000     -0.073880000      3.119944000
H       -0.029906000     -0.178793000      1.493047000
H       -0.819701000     -1.602296000      2.211656000
H       -6.288379000     -2.605739000     -1.186962000
H       -4.710671000     -3.423528000     -1.262225000
H       -4.897030000     -1.946201000     -0.291878000
H       -6.553258000     -0.293180000     -2.413882000
H       -5.144028000      0.377482000     -3.263656000
H       -5.164813000      0.321392000     -1.486373000
H       -2.672715000      1.234812000     -2.871417000
H        0.350116000      0.661600000     -2.610646000
H       -0.785799000      0.115765000     -3.926416000
C       -0.375462000      3.156334000      0.639278000
H        0.461743000      1.720881000     -0.715189000
C       -2.765563000      2.809085000     -0.749607000
C       -1.511299000      3.873509000      1.030222000
H        0.558878000      3.280515000      1.179158000
C       -2.708535000      3.693813000      0.328038000
H       -3.702562000      2.668762000     -1.282231000
H       -3.600135000      4.240450000      0.621662000
H       -1.465115000      4.558882000      1.871061000
42
8Sty, electronic energy = -1735.48865495 a.u.
Ti      -3.685341000      0.972888000      0.773738000
O       -2.260375000      2.006440000      1.566684000
C       -1.038853000      1.968941000      1.023658000
C       -0.985199000      1.108570000     -0.233781000
C       -2.026335000     -0.011637000     -0.126428000
O       -0.088289000      2.584140000      1.484041000
C       -2.386241000     -0.786384000     -1.345238000
C       -2.964820000     -2.066104000     -1.205703000
O       -4.559421000     -0.424584000      1.422719000
O       -4.431799000      1.758245000     -0.632858000
C       -5.465863000      1.741869000     -1.625899000
C       -4.978158000     -1.609649000      2.089223000
C       -3.867341000     -2.089278000      3.020659000
C       -6.291658000     -1.330023000      2.815878000
C       -4.921588000      2.386915000     -2.897537000
C       -5.957242000      0.312102000     -1.845488000
H        0.037162000      0.749941000     -0.401906000
H       -1.222086000      1.788893000     -1.062419000
H       -1.743082000     -0.696559000      0.684470000
H       -6.285878000      2.354356000     -1.226718000
H       -5.149697000     -2.360880000      1.305329000
H       -4.154335000     -3.027521000      3.506339000
H       -2.942609000     -2.255990000      2.460184000
H       -3.674534000     -1.337903000      3.794122000
H       -6.664005000     -2.243161000      3.291498000
H       -7.047577000     -0.968423000      2.112568000
H       -6.139649000     -0.569530000      3.589551000
H       -5.709516000      2.449926000     -3.655444000
H       -4.555640000      3.396728000     -2.689440000
H       -4.097781000      1.788198000     -3.297213000
H       -6.784330000      0.303356000     -2.562709000
H       -6.305794000     -0.119946000     -0.902518000
H       -5.145808000     -0.311162000     -2.233141000
C       -2.225529000     -0.287028000     -2.651841000
C       -3.381597000     -2.802551000     -2.313604000
H       -3.101466000     -2.473802000     -0.207668000
C       -2.640972000     -1.023975000     -3.764388000
H       -1.784128000      0.691683000     -2.808160000
C       -3.226245000     -2.283578000     -3.605184000
H       -3.829119000     -3.782296000     -2.170001000
H       -2.507780000     -0.608316000     -4.759554000
H       -3.551162000     -2.853404000     -4.470615000
38
TS(3a to TiBuCO2), electronic energy = -1582.96973060 a.u.
Ti      -2.299275000      0.222138000     -0.958471000
O       -3.454178000     -0.540061000     -2.134473000
O       -1.947286000     -0.042083000      0.790482000
C       -1.816241000     -0.565567000      2.097893000
C       -4.458713000     -1.469690000     -2.508850000
C       -2.850955000     -1.670398000      2.314244000
C       -0.382043000     -1.053345000      2.306941000
C       -4.657494000     -2.496827000     -1.392504000
C       -5.743471000     -0.710840000     -2.840601000
H       -2.019172000      0.259860000      2.797105000
H       -4.104833000     -1.987726000     -3.413131000
H       -2.795420000     -2.061434000      3.335785000
H       -3.860059000     -1.283693000      2.141030000
H       -2.670537000     -2.491950000      1.612252000
H       -0.239529000     -1.408549000      3.333148000
H        0.327469000     -0.242480000      2.115693000
H       -0.162371000     -1.878474000      1.620118000
H       -5.403091000     -3.246097000     -1.679304000
H       -3.714179000     -3.005184000     -1.172198000
H       -4.998597000     -1.993308000     -0.480473000
H       -6.522563000     -1.400956000     -3.182234000
H       -5.560092000      0.026667000     -3.627981000
H       -6.107064000     -0.185358000     -1.950164000
C       -0.742466000     -1.647999000     -1.423954000
O       -0.244344000     -0.644292000     -1.841097000
O       -0.965295000     -2.765936000     -1.123540000
C       -1.380627000      2.047189000     -1.734285000
C       -2.629200000      2.367373000     -1.129317000
C       -2.735763000      3.089769000      0.202265000
C       -4.011638000      2.758188000      0.987556000
H       -3.489728000      2.507746000     -1.789734000
H       -1.854845000      2.854833000      0.812128000
H       -2.701608000      4.175094000      0.013985000
H       -4.081950000      3.353869000      1.904402000
H       -4.905657000      2.960322000      0.385471000
H       -4.024753000      1.698434000      1.265441000
H       -0.452050000      2.274786000     -1.208199000
H       -1.288404000      1.992880000     -2.819173000
38
Ti(BuCO2), electronic energy = -1583.00300048 a.u.
Ti      -1.877648000     -0.390173000     -1.194055000
O       -3.274130000     -0.902341000     -2.167079000
O       -2.076499000     -0.428496000      0.559931000
C       -1.954248000     -0.553658000      1.971650000
C       -4.619497000     -1.356329000     -2.318298000
C       -2.754894000     -1.771671000      2.426068000
C       -0.476733000     -0.628275000      2.346703000
C       -5.094736000     -2.010765000     -1.023542000
C       -5.488218000     -0.173731000     -2.742639000
C       -1.272550000      2.156740000     -1.548585000
C       -2.551200000      2.372986000     -1.175658000
C       -3.011831000      2.711692000      0.215049000
C       -4.327260000      2.030443000      0.620536000
H       -2.397739000      0.355617000      2.401912000
H       -4.603144000     -2.103890000     -3.122898000
H       -2.720403000     -1.864979000      3.516281000
H       -3.799310000     -1.680153000      2.114297000
H       -2.336670000     -2.681050000      1.981506000
H       -0.360884000     -0.684038000      3.433935000
H        0.053729000      0.256603000      1.982289000
H       -0.021473000     -1.517580000      1.897997000
H       -6.107108000     -2.408818000     -1.146230000
H       -4.425986000     -2.829691000     -0.742620000
H       -5.101734000     -1.276460000     -0.211137000
H       -6.512816000     -0.506265000     -2.938094000
H       -5.090651000      0.287574000     -3.651470000
H       -5.510850000      0.579518000     -1.948316000
H       -3.324287000      2.357014000     -1.945536000
H       -2.217438000      2.483025000      0.933807000
H       -3.155696000      3.801981000      0.239213000
H       -4.642074000      2.367086000      1.612807000
H       -5.128486000      2.271216000     -0.086546000
H       -4.209729000      0.944423000      0.648643000
H       -0.457856000      2.198604000     -0.827666000
H       -1.001590000      2.019717000     -2.591356000
C       -0.347217000     -1.641639000     -1.672502000
O       -0.109407000     -0.451746000     -2.158613000
O        0.308116000     -2.675189000     -1.734474000
38
TS(Ti(BuCO2) to Ti(CO2)), electronic energy = -1582.99761122 a.u.
Ti      -2.087629000     -0.407235000     -1.501577000
O       -3.491167000     -1.046457000     -2.400892000
O       -2.397550000     -0.189130000      0.224528000
C       -2.234507000     -0.286163000      1.636100000
C       -4.782137000     -1.650330000     -2.253318000
C       -3.197647000     -1.345173000      2.167146000
C       -0.774161000     -0.585403000      1.964078000
C       -4.615173000     -3.038556000     -1.638052000
C       -5.683052000     -0.738026000     -1.423654000
H       -2.510078000      0.696681000      2.043123000
H       -5.190743000     -1.746601000     -3.268142000
H       -3.132969000     -1.406897000      3.258296000
H       -4.227067000     -1.099350000      1.890689000
H       -2.946654000     -2.323709000      1.743899000
H       -0.626043000     -0.624731000      3.048005000
H       -0.122918000      0.189825000      1.549807000
H       -0.484681000     -1.549439000      1.532772000
H       -5.584044000     -3.543267000     -1.565514000
H       -3.944439000     -3.649955000     -2.248339000
H       -4.186507000     -2.950122000     -0.633826000
H       -6.686942000     -1.166607000     -1.339266000
H       -5.761450000      0.249795000     -1.887478000
H       -5.265526000     -0.616700000     -0.418615000
C       -0.720937000     -1.899109000     -1.597393000
O       -0.330139000     -0.831331000     -2.273550000
O       -0.166461000     -2.971983000     -1.429908000
C       -0.573901000      2.671442000     -0.790719000
C       -1.791034000      3.221906000     -0.899217000
C       -2.760277000      3.427625000      0.232398000
C       -4.135474000      2.790822000     -0.033680000
H       -2.129713000      3.562846000     -1.879620000
H       -2.333665000      3.029755000      1.161012000
H       -2.894499000      4.508628000      0.382748000
H       -4.835739000      3.025980000      0.774877000
H       -4.566624000      3.163601000     -0.970104000
H       -4.049441000      1.703531000     -0.106481000
H       -0.197777000      2.313927000      0.165262000
H        0.082934000      2.562997000     -1.649466000
26
Ti(CO2), electronic energy = -1425.74188196 a.u.
Ti      -1.910781000     -0.150016000     -1.106867000
O       -3.312459000     -0.696334000     -2.052816000
O       -2.155436000     -0.106480000      0.651281000
C       -1.910474000     -0.547148000      1.988878000
C       -4.583334000     -1.321262000     -2.234465000
C       -2.654536000     -1.860433000      2.219440000
C       -0.406564000     -0.665647000      2.223215000
C       -5.122074000     -1.805627000     -0.890976000
C       -5.515122000     -0.330573000     -2.929226000
H       -2.324927000      0.229193000      2.646380000
H       -4.412557000     -2.184168000     -2.892770000
H       -2.523108000     -2.196013000      3.253299000
H       -3.723054000     -1.735268000      2.023681000
H       -2.264535000     -2.631260000      1.546164000
H       -0.203878000     -0.953496000      3.259909000
H        0.089688000      0.288709000      2.022324000
H        0.016581000     -1.426766000      1.559102000
H       -6.076951000     -2.323459000     -1.027643000
H       -4.412732000     -2.492743000     -0.421256000
H       -5.276490000     -0.955307000     -0.217824000
H       -6.480704000     -0.802212000     -3.138969000
H       -5.079688000      0.008537000     -3.873812000
H       -5.683854000      0.541306000     -2.287617000
C       -0.574959000     -1.655484000     -1.322953000
O       -0.154127000     -0.536514000     -1.891253000
O       -0.044072000     -2.749176000     -1.244617000