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N       2.737000    0.045000   -0.256000
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O      -1.138000   -1.048000    0.899000
O      -0.240000    0.707000   -0.234000
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C       1.730000   -0.657000   -0.647000
H       1.813000   -0.236000   -1.658000
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C       3.100000   -1.144000   -0.160000
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H       3.847000   -0.343000   -0.160000
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O      -1.581000    0.476000   -0.301000
C      -0.355000   -0.275000   -0.464000
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C       2.037000   -0.163000   -0.644000
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C       1.679000   -0.160000    0.892000
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H       0.852000    1.519000    2.047000
C       3.343000    0.571000   -1.002000
H       3.401000    1.589000   -0.611000
H       4.210000    0.020000   -0.618000
H       3.456000    0.631000   -2.092000
C       2.134000   -1.566000   -1.277000
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H       1.289000   -2.220000   -1.050000
C       2.644000   -0.853000    1.846000
H       3.641000   -0.397000    1.811000
H       2.288000   -0.783000    2.881000
H       2.751000   -1.919000    1.609000

24
AA, E=-267.160716 a.u.
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H      -0.771000   -1.716000    0.000000
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O       0.622000    1.301000    0.000000
O       1.527000   -0.768000    0.000000
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25
DMAEA, E=-404.507688 a.u.
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H      -4.908000   -0.799000    0.241000
C      -2.789000   -0.668000    0.222000
H      -2.619000   -1.694000    0.545000
C      -1.586000    0.184000   -0.032000
O      -1.684000    1.347000   -0.391000
C      -0.237000   -0.485000    0.190000
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H      -0.222000   -1.412000   -0.400000
C       0.948000    0.425000   -0.134000
H       0.961000    0.644000   -1.220000
H       0.785000    1.384000    0.367000
N       2.224000   -0.119000    0.331000
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H       2.792000   -1.087000   -1.502000
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H       1.908000   -2.096000   -0.329000

26
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H       0.203000    3.885000   -0.672000
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P      -0.104000    0.265000    0.400000
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O      -0.960000   -0.594000   -0.685000
C       2.071000   -1.180000   -0.009000
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H       1.983000   -1.514000    1.030000
C      -2.100000   -1.389000   -0.281000
H      -2.079000   -2.271000   -0.929000
H      -1.966000   -1.710000    0.756000
C       3.521000   -0.999000   -0.414000
H       4.054000   -1.953000   -0.331000
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H       4.016000   -0.269000    0.235000
C      -3.398000   -0.617000   -0.457000
H      -4.254000   -1.266000   -0.236000
H      -3.442000    0.240000    0.226000
H      -3.497000   -0.250000   -1.484000
O      -0.365000   -0.135000    1.809000

27
MA, E=-306.467752 a.u.
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H      -1.240000   -1.730000   -0.000000
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O       1.017000   -0.725000   -0.000000
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H       3.032000   -0.899000    0.001000
H       2.423000    0.536000   -0.889000
H       2.422000    0.537000    0.889000

28
MC, E=-345.786734 a.u.
C       1.879000    0.289000    0.000000
H       1.744000    1.369000   -0.000000
C       0.769000   -0.460000    0.000000
C      -0.568000    0.174000    0.000000
O      -1.545000   -0.768000    0.000000
O      -0.795000    1.369000   -0.000000
H       0.798000   -1.546000    0.000000
C       3.284000   -0.249000   -0.000000
H       4.023000    0.557000   -0.000000
H       3.471000   -0.875000    0.882000
H       3.471000   -0.875000   -0.882000
C      -2.885000   -0.257000   -0.000000
H      -3.534000   -1.133000   -0.000000
H      -3.065000    0.354000    0.889000
H      -3.064000    0.354000   -0.889000

29
nBA, E=-424.406457 a.u.
C       4.146000   -0.427000   -0.001000
H       4.403000    0.628000   -0.001000
H       4.958000   -1.148000   -0.001000
C       2.867000   -0.809000    0.000000
H       2.572000   -1.855000    0.001000
C       1.774000    0.197000    0.000000
O       1.922000    1.404000   -0.000000
O       0.566000   -0.412000    0.001000
C      -0.581000    0.464000    0.001000
H      -0.533000    1.111000    0.884000
H      -0.532000    1.111000   -0.882000
C      -1.830000   -0.404000    0.000000
H      -1.810000   -1.060000    0.880000
H      -1.810000   -1.060000   -0.881000
C      -3.118000    0.431000    0.000000
H      -3.125000    1.092000   -0.878000
H      -3.125000    1.091000    0.879000
C      -4.385000   -0.431000   -0.001000
H      -4.424000   -1.078000    0.884000
H      -5.288000    0.190000   -0.001000
H      -4.424000   -1.077000   -0.886000

30
NIPAM, E=-345.786734 a.u.
C       2.790000   -0.192000    0.027000
H       2.994000   -1.224000   -0.251000
H       3.642000    0.438000    0.256000
C       1.546000    0.308000    0.056000
H       1.389000    1.348000    0.336000
N       0.377000   -0.357000   -0.300000
H       0.508000   -1.359000   -0.387000
C      -0.901000   -0.004000    0.339000
H      -0.783000    0.042000    1.436000
C      -1.394000    1.363000   -0.150000
H      -1.557000    1.342000   -1.234000
H      -2.336000    1.627000    0.344000
H      -0.674000    2.159000    0.067000
C      -1.920000   -1.100000    0.017000
H      -2.058000   -1.188000   -1.067000
H      -1.594000   -2.074000    0.403000
H      -2.890000   -0.869000    0.470000

31
tBA, E=-424.418319 a.u.
C      -3.493000   -0.209000   -0.000000
H      -3.615000    0.870000    0.000000
H      -4.389000   -0.822000   -0.000000
C      -2.273000   -0.749000   -0.000000
H      -2.113000   -1.824000   -0.000000
C      -1.058000    0.113000    0.000000
O      -1.076000    1.329000   -0.000000
O       0.049000   -0.660000    0.000000
C       1.403000   -0.076000    0.000000
C       2.301000   -1.316000   -0.001000
H       3.355000   -1.018000   -0.000000
H       2.113000   -1.929000    0.887000
H       2.114000   -1.928000   -0.889000
C       1.616000    0.751000   -1.273000
H       1.407000    0.144000   -2.160000
H       0.970000    1.631000   -1.286000
H       2.660000    1.080000   -1.325000
C       1.616000    0.750000    1.273000
H       1.408000    0.142000    2.161000
H       2.660000    1.080000    1.325000
H       0.970000    1.629000    1.287000

32
VA, E=-306.465105 a.u.
C      -1.413000    0.280000   -0.000000
H      -1.242000    1.350000   -0.000000
C      -2.604000   -0.311000    0.000000
H      -3.504000    0.293000    0.000000
O      -0.259000   -0.484000   -0.000000
C       0.946000    0.171000   -0.000000
C       2.075000   -0.828000    0.000000
H       2.007000   -1.473000   -0.882000
H       3.028000   -0.297000    0.000000
H       2.007000   -1.473000    0.882000
O       1.057000    1.373000   -0.000000
H      -2.707000   -1.391000    0.000000

33
catalyst, E=-3815.881528 a.u.
Pd     -0.069700   -0.041100   -1.447800
C      -1.312700   -0.088600   -3.064000
H      -1.917500   -0.994600   -3.025900
H      -1.895400    0.832800   -3.111900
C      -0.047200   -0.132800   -3.837800
H       0.136200   -1.110500   -4.294300
C       0.252900    1.032900   -4.785600
H       0.090100    1.994300   -4.290400
H       1.285600    1.000900   -5.144400
H      -0.415000    0.974700   -5.651200
O       6.861900   -0.111600   -1.078900
O      -6.891700    0.108800   -0.652600
N       1.386300   -0.018300    0.214700
N      -1.330400   -0.005500    0.252800
C       0.803200   -0.017500    1.357700
C      -0.701300   -0.008900    1.377700
C       1.388800   -0.032900    2.760500
H       2.479200   -0.040500    2.747100
C      -1.247500   -0.012700    2.797300
H      -2.337500   -0.005300    2.820100
C       0.793700    1.187300    3.464900
C      -0.612500    1.199400    3.482700
C      -1.301400    2.208200    4.150000
H      -2.386900    2.217800    4.166800
C      -0.574200    3.206000    4.808900
H      -1.102400    3.988200    5.346300
C       0.822500    3.195600    4.789400
H       1.376800    3.969700    5.312000
C       1.515900    2.185900    4.112100
H       2.601600    2.177200    4.100500
C       0.776000   -1.260900    3.435500
C      -0.630400   -1.248300    3.459100
C      -1.333900   -2.259300    4.107400
H      -2.419100   -2.248900    4.131800
C      -0.621400   -3.286500    4.736900
H      -1.160800   -4.070700    5.259900
C       0.775100   -3.304100    4.705200
H       1.317800   -4.102800    5.202400
C       1.483300   -2.291000    4.048900
H       2.568900   -2.303900    4.027800
C       2.811800   -0.038300    0.034500
C       3.525000    1.159900   -0.125900
C       4.881700    1.124400   -0.481100
C       5.543600   -0.089300   -0.679300
C       4.820900   -1.276900   -0.547000
C       3.464600   -1.259600   -0.192700
C       7.803100   -0.168500   -0.001200
H       8.794200   -0.182700   -0.458800
H       7.712000    0.708800    0.652200
H       7.662900   -1.075500    0.601000
C       5.480500    2.506300   -0.733700
H       6.530100    2.454700   -1.024900
C       2.977000    2.592900   -0.061300
H       1.923800    2.640000    0.223600
C       3.881600    3.377200    0.894900
C       5.238100    3.323300    0.533700
C       6.194200    3.999200    1.282800
H       7.243200    3.961800    0.999100
C       5.790400    4.744900    2.398700
H       6.531100    5.279500    2.986500
C       4.441400    4.816000    2.745700
H       4.133000    5.412100    3.600300
C       3.478000    4.132600    1.989800
H       2.426300    4.200600    2.254400
C       4.595200    3.136900   -1.814600
C       3.239200    3.187000   -1.449700
C       2.300800    3.751000   -2.305600
H       1.255300    3.813600   -2.010500
C       2.719800    4.260900   -3.543400
H       1.994800    4.712800   -4.214800
C       4.064200    4.201500   -3.909300
H       4.383300    4.600200   -4.868100
C       5.011000    3.638300   -3.041800
H       6.059500    3.599000   -3.325700
C       2.840700   -2.662300   -0.202500
H       1.786500   -2.667900    0.082100
C       5.345400   -2.673900   -0.875000
H       6.396400   -2.663300   -1.165400
C       3.701400   -3.540600    0.710500
C       5.058600   -3.542700    0.348000
C       5.976900   -4.304400    1.061200
H       7.026300   -4.310500    0.776400
C       5.533900   -5.077600    2.143000
H       6.244800   -5.678900    2.702500
C       4.184000   -5.088300    2.493500
H       3.844900   -5.703200    3.322800
C       3.258500   -4.318900    1.773900
H       2.205700   -4.337100    2.042700
C       3.070700   -3.190500   -1.622500
C       4.427800   -3.194500   -1.987200
C       4.815400   -3.641500   -3.244300
H       5.864600   -3.643900   -3.528300
C       3.838700   -4.093000   -4.143600
H       4.135600   -4.448000   -5.126400
C       2.492400   -4.096400   -3.779600
H       1.743300   -4.462200   -4.476800
C       2.102200   -3.642800   -2.510700
H       1.053900   -3.660700   -2.219000
C      -2.767400    0.018400    0.139800
C      -3.435500    1.245300   -0.003400
C      -4.814100    1.265600   -0.261300
C      -5.538900    0.079500   -0.394900
C      -4.867300   -1.137000   -0.255200
C      -3.488700   -1.178800    0.002200
C      -7.232400    0.113300   -2.044200
H      -8.322800    0.136300   -2.092400
H      -6.822800    0.995900   -2.551700
H      -6.860500   -0.787800   -2.548100
C      -2.823600    2.654300   -0.007500
H      -1.748200    2.659000    0.181100
C      -5.377700    2.670900   -0.456900
H      -6.453000    2.663100   -0.637700
C      -3.605500    3.483900    1.015900
C      -4.989600    3.478100    0.780500
C      -5.848500    4.196200    1.604200
H      -6.920000    4.189100    1.421500
C      -5.316200    4.939800    2.665900
H      -5.979900    5.507200    3.312000
C      -3.938900    4.967000    2.885000
H      -3.531500    5.563300    3.696900
C      -3.074400    4.238000    2.055900
H      -2.001300    4.269300    2.222500
C      -3.184100    3.253200   -1.372700
C      -4.569200    3.268200   -1.613600
C      -5.070400    3.796100   -2.797200
H      -6.142000    3.818400   -2.980300
C      -4.181100    4.314500   -3.749900
H      -4.567000    4.733300   -4.674900
C      -2.807700    4.305300   -3.509400
H      -2.125700    4.721400   -4.245700
C      -2.302600    3.773700   -2.313000
H      -1.232500    3.784200   -2.116800
C      -5.495800   -2.515300   -0.442500
H      -6.569600   -2.458300   -0.623200
C      -2.943200   -2.615400    0.006100
H      -1.869000   -2.669200    0.194700
C      -5.145200   -3.333000    0.799200
C      -3.762800   -3.403200    1.033500
C      -3.267000   -4.181900    2.072800
H      -2.196300   -4.266300    2.236000
C      -4.164100   -4.867200    2.904500
H      -3.784600   -5.482100    3.716100
C      -5.538900   -4.773500    2.688100
H      -6.228200   -5.307100    3.336300
C      -6.036300   -4.007400    1.625400
H      -7.106400   -3.950100    1.443500
C      -4.716900   -3.157500   -1.595500
C      -3.332500   -3.207200   -1.354600
C      -2.477900   -3.780100   -2.289400
H      -1.410000   -3.845000   -2.091400
C      -3.008500   -4.296400   -3.481400
H      -2.347600   -4.752600   -4.213200
C      -4.380500   -4.239500   -3.722800
H      -4.786500   -4.646500   -4.644400
C      -5.243400   -3.670300   -2.774700
H      -6.314900   -3.642300   -2.957500
H       0.855000   -0.111100   -3.054300

34
1_12_ts, E=-3929.154945 a.u.
Pd     -0.009200   -0.099200   -1.473200
C       0.226300   -0.294500   -3.867500
C       1.362300   -0.270900   -3.006500
H       0.036800    0.595200   -4.463900
H       1.888000   -1.208500   -2.830500
H       1.969600    0.632500   -2.986900
C      -0.154400   -1.597100   -4.534100
O       0.153100   -2.687800   -4.112700
H      -0.749200   -1.485300   -5.464700
O       6.898200    0.322400   -0.740000
O      -6.943300   -0.098300   -0.587800
N       1.344500   -0.004100    0.185300
N      -1.379900    0.004600    0.283800
C       0.768200    0.045700    1.336900
C      -0.733500    0.034100    1.394000
C       1.386200    0.126100    2.724200
H       2.475500    0.143100    2.688200
C      -1.245600    0.081700    2.826600
H      -2.334900    0.065100    2.871800
C       0.776700    1.368300    3.376900
C      -0.628100    1.341800    3.437500
C      -1.325200    2.358500    4.083500
H      -2.409300    2.336900    4.136800
C      -0.607500    3.404400    4.675600
H      -1.141500    4.193100    5.197500
C       0.787400    3.433700    4.609800
H       1.335100    4.246000    5.078400
C       1.488900    2.415400    3.954100
H       2.573300    2.438300    3.906600
C       0.820000   -1.074500    3.487000
C      -0.585100   -1.099200    3.539600
C      -1.247200   -2.086900    4.262900
H      -2.331800   -2.105700    4.306300
C      -0.493800   -3.049900    4.944100
H      -1.000400   -3.815300    5.524700
C       0.901800   -3.024300    4.893300
H       1.477100   -3.769600    5.434600
C       1.568200   -2.036300    4.159400
H       2.652800   -2.017000    4.123500
C       2.778300    0.068800    0.036700
C       3.382100    1.315200   -0.199900
C       4.759900    1.391300   -0.448300
C       5.552500    0.241700   -0.458000
C       4.940300   -0.997700   -0.262300
C       3.559800   -1.096200   -0.025400
C       7.734100    0.477300    0.412300
H       8.760300    0.527700    0.043100
H       7.493100    1.399700    0.956500
H       7.630500   -0.375700    1.095400
C       5.241300    2.797200   -0.799800
H       6.311600    2.827200   -1.006100
C       2.694300    2.683900   -0.323900
H       1.621600    2.648300   -0.123600
C       3.435300    3.649600    0.606500
C       4.815700    3.705400    0.352100
C       5.634700    4.552400    1.089400
H       6.702100    4.599600    0.887500
C       5.067300    5.359700    2.084800
H       5.699800    6.028500    2.661700
C       3.694000    5.319200    2.324700
H       3.257700    5.961400    3.085000
C       2.869200    4.462300    1.581700
H       1.798700    4.439400    1.766000
C       4.392700    3.223700   -2.002600
C       3.012300    3.165400   -1.744500
C       2.098200    3.540600   -2.722900
H       1.030100    3.515600   -2.516400
C       2.567800    3.968800   -3.973800
H       1.860800    4.272900   -4.740900
C       3.937500    4.017500   -4.231300
H       4.295400    4.351900   -5.200800
C       4.858700    3.645100   -3.241700
H       5.926000    3.689300   -3.442200
C       3.087700   -2.557200    0.042200
H       2.015800   -2.656300    0.226600
C       5.636700   -2.349500   -0.394900
H       6.705000   -2.245800   -0.586500
C       3.937900   -3.260100    1.105700
C       5.318100   -3.135700    0.874800
C       6.233200   -3.738200    1.730100
H       7.301000   -3.646300    1.546700
C       5.765300   -4.484700    2.820100
H       6.474100   -4.963700    3.489600
C       4.395100   -4.631100    3.034800
H       4.038600   -5.231300    3.867700
C       3.472900   -4.019800    2.172900
H       2.406200   -4.146800    2.335000
C       3.516700   -3.182500   -1.292300
C       4.897600   -3.070000   -1.527200
C       5.458900   -3.589800   -2.686500
H       6.527100   -3.502400   -2.868100
C       4.631400   -4.230800   -3.619900
H       5.063200   -4.641100   -4.528500
C       3.261700   -4.345800   -3.386200
H       2.623700   -4.841100   -4.112100
C       2.696400   -3.822100   -2.213900
H       1.628400   -3.914100   -2.038100
C      -2.812900   -0.013200    0.194900
C      -3.529000    1.183400    0.017700
C      -4.907400    1.143200   -0.240200
C      -5.589400   -0.072100   -0.334800
C      -4.874200   -1.258200   -0.157800
C      -3.494000   -1.238700    0.094700
C      -7.288100   -0.158500   -1.976700
H      -8.378800   -0.176900   -2.021200
H      -6.912900    0.719300   -2.518400
H      -6.885300   -1.063700   -2.448500
C      -2.976400    2.617800   -0.003600
H      -1.903200    2.669700    0.192100
C      -5.526400    2.520000   -0.466800
H      -6.599200    2.464700   -0.653800
C      -3.799100    3.429900    1.002700
C      -5.180200    3.362600    0.759700
C      -6.073600    4.057500    1.566300
H      -7.142700    4.002100    1.377800
C      -5.579600    4.841000    2.617800
H      -6.270600    5.390300    3.250800
C      -4.206000    4.931200    2.842600
H      -3.828900    5.558600    3.645700
C      -3.306600    4.225600    2.030500
H      -2.236800    4.306700    2.200400
C      -3.353500    3.186500   -1.376900
C      -4.736400    3.133900   -1.627600
C      -5.252100    3.625600   -2.820300
H      -6.322000    3.595800   -3.011600
C      -4.380800    4.177900   -3.771100
H      -4.779200    4.569200   -4.702800
C      -3.011100    4.240300   -3.518900
H      -2.344200    4.686300   -4.251600
C      -2.490700    3.744500   -2.313500
H      -1.425000    3.817400   -2.105500
C      -5.449800   -2.666400   -0.293900
H      -6.525700   -2.657100   -0.470900
C      -2.894000   -2.652500    0.146500
H      -1.817900   -2.658800    0.331600
C      -5.063800   -3.423600    0.975300
C      -3.679100   -3.430900    1.206400
C      -3.150700   -4.142800    2.277100
H      -2.077300   -4.176000    2.441200
C      -4.018400   -4.827600    3.139900
H      -3.613200   -5.391100    3.976100
C      -5.396100   -4.798800    2.923800
H      -6.062400   -5.332000    3.596000
C      -5.925800   -4.097800    1.832200
H      -6.997800   -4.089700    1.652600
C      -4.650200   -3.315600   -1.428700
C      -3.263600   -3.300600   -1.194000
C      -2.386400   -3.844900   -2.124600
H      -1.314100   -3.839400   -1.946800
C      -2.898600   -4.406100   -3.304400
H      -2.214900   -4.827100   -4.035700
C      -4.273400   -4.424600   -3.535000
H      -4.665100   -4.868300   -4.446000
C      -5.158300   -3.877900   -2.593200
H      -6.230900   -3.902300   -2.771000
C      -1.686200   -0.077300   -2.977100
H      -2.143000   -0.922500   -2.459800
H      -1.986600   -0.112800   -4.022700
H      -1.962900    0.906300   -2.588700

35
1_21_ts, E=-3929.156820 a.u.
Pd      0.086300    0.060700   -1.556000
C      -1.213200    0.124200   -3.214600
C      -0.027300    0.444500   -3.923000
H      -1.921900    0.912600   -2.967400
H       0.329900   -0.310500   -4.614900
H       0.155900    1.478900   -4.191900
C      -1.743900   -1.262800   -3.363500
O      -1.095600   -2.174000   -3.848300
H      -2.770800   -1.430000   -2.995900
O      -6.830200    0.714800   -0.848100
O       6.964000   -0.513800   -0.568700
N      -1.317200   -0.008900    0.110300
N       1.407400   -0.042700    0.214900
C      -0.744600   -0.026500    1.265600
C       0.754600   -0.073200    1.322300
C      -1.358300    0.015500    2.658600
H      -2.446800    0.066000    2.626900
C       1.270400   -0.117700    2.752000
H       2.358600   -0.168200    2.792500
C      -0.826800   -1.222900    3.387300
C       0.576300   -1.303600    3.419400
C       1.211200   -2.334300    4.106200
H       2.294800   -2.398300    4.127100
C       0.432100   -3.278500    4.784400
H       0.917500   -4.078000    5.336400
C      -0.961300   -3.185300    4.773200
H      -1.556500   -3.909900    5.321300
C      -1.599700   -2.156200    4.071100
H      -2.682000   -2.082000    4.070000
C      -0.710200    1.212500    3.357200
C       0.692700    1.133600    3.421300
C       1.420200    2.088800    4.124400
H       2.501700    2.022800    4.186900
C       0.735800    3.129500    4.763800
H       1.293600    3.869600    5.330100
C      -0.656200    3.214600    4.689100
H      -1.177700    4.022400    5.193900
C      -1.388900    2.255300    3.980500
H      -2.471600    2.318200    3.929700
C      -2.747000    0.141400   -0.037900
C      -3.622000   -0.961900   -0.074300
C      -4.988100   -0.748400   -0.329200
C      -5.496500    0.531600   -0.558400
C      -4.617100    1.614900   -0.549900
C      -3.253400    1.431000   -0.284400
C      -7.655900    0.957600    0.297100
H      -8.672900    1.084000   -0.079000
H      -7.624200    0.111600    0.995700
H      -7.343200    1.866900    0.826400
C      -5.812400   -2.028300   -0.393200
H      -6.863300   -1.829700   -0.605300
C      -3.299600   -2.460300    0.086400
H      -2.244400   -2.655500    0.290600
C      -4.225400   -3.012500    1.179700
C      -5.584400   -2.759800    0.928100
C      -6.563100   -3.227200    1.797100
H      -7.614300   -3.035400    1.596300
C      -6.183300   -3.975400    2.919900
H      -6.942400   -4.349900    3.600700
C      -4.838400   -4.264800    3.147300
H      -4.552400   -4.874000    4.000500
C      -3.852100   -3.787900    2.271100
H      -2.808000   -4.034900    2.438000
C      -5.148500   -2.904800   -1.459000
C      -3.790200   -3.151000   -1.194800
C      -3.055100   -3.991800   -2.022000
H      -2.007800   -4.195400   -1.816400
C      -3.675900   -4.565800   -3.140300
H      -3.103200   -5.213500   -3.797200
C      -5.017700   -4.303700   -3.413900
H      -5.491500   -4.751500   -4.282800
C      -5.764400   -3.471100   -2.567900
H      -6.814600   -3.279000   -2.772500
C      -2.471100    2.754300   -0.345300
H      -1.408200    2.639600   -0.124600
C      -4.992300    3.059800   -0.868400
H      -6.053100    3.169700   -1.095600
C      -3.167900    3.728800    0.611800
C      -4.534300    3.892000    0.329200
C      -5.311300    4.763500    1.082900
H      -6.367200    4.894600    0.859000
C      -4.714500    5.487300    2.124600
H      -5.313300    6.174900    2.715000
C      -3.354100    5.339600    2.393900
H      -2.894000    5.917000    3.191000
C      -2.571800    4.458000    1.633700
H      -1.510800    4.351900    1.841700
C      -2.722300    3.324400   -1.745600
C      -4.089400    3.478300   -2.032600
C      -4.496400    3.992200   -3.258000
H      -5.553600    4.110100   -3.481400
C      -3.528800    4.366500   -4.201200
H      -3.840400    4.773200   -5.159000
C      -2.171300    4.231800   -3.910600
H      -1.428000    4.542500   -4.639700
C      -1.761500    3.708200   -2.675300
H      -0.702700    3.615500   -2.441500
C       2.839300   -0.145800    0.146400
C       3.417100   -1.410300   -0.058700
C       4.796000   -1.528500   -0.283300
C       5.611700   -0.396100   -0.336600
C       5.032000    0.859600   -0.140700
C       3.655700    0.998100    0.098800
C       7.334400   -0.490900   -1.952700
H       8.420200   -0.600400   -1.980800
H       6.866500   -1.316100   -2.504200
H       7.047800    0.457300   -2.425200
C       2.694700   -2.762900   -0.153200
H       1.617100   -2.690100    0.005700
C       5.251400   -2.965100   -0.534700
H       6.329000   -3.036300   -0.685800
C       3.376300   -3.696100    0.851500
C       4.762700   -3.793200    0.652500
C       5.536700   -4.610800    1.467400
H       6.610200   -4.684200    1.312800
C       4.915900   -5.348400    2.484400
H       5.512700   -5.993500    3.122800
C       3.535700   -5.267900    2.670000
H       3.058700   -5.857000    3.448600
C       2.757000   -4.438900    1.850000
H       1.681100   -4.384500    1.991900
C       3.047000   -3.317800   -1.539600
C       4.433400   -3.437600   -1.741500
C       4.927900   -3.937800   -2.939700
H       5.999300   -4.042700   -3.093200
C       4.029100   -4.316600   -3.948100
H       4.408800   -4.711600   -4.886100
C       2.654600   -4.192800   -3.750100
H       1.962500   -4.487900   -4.533500
C       2.154500   -3.692600   -2.538100
H       1.081000   -3.601300   -2.391000
C       5.772700    2.190200   -0.234700
H       6.840300    2.056200   -0.410600
C       3.231000    2.473600    0.198300
H       2.162300    2.603600    0.382800
C       5.474800    2.951800    1.055200
C       4.100000    3.123800    1.281300
C       3.658200    3.887700    2.355500
H       2.596900    4.060100    2.508600
C       4.598200    4.445300    3.234100
H       4.260700    5.046200    4.074200
C       5.962800    4.243200    3.028200
H       6.685500    4.677600    3.712900
C       6.408200    3.499000    1.927600
H       7.472000    3.362000    1.751500
C       5.065400    2.972400   -1.347100
C       3.687400    3.127500   -1.112500
C       2.899300    3.846800   -2.003600
H       1.839700    3.995800   -1.805500
C       3.488900    4.401400   -3.149600
H       2.881500    4.971700   -3.846900
C       4.852600    4.236200   -3.388400
H       5.304900    4.672600   -4.274400
C       5.649600    3.521600   -2.481700
H       6.716500    3.411700   -2.660200
C       1.850600    0.235200   -2.906400
H       2.269500    0.996300   -2.249100
H       2.139700    0.480000   -3.923700
H       2.169900   -0.783600   -2.680700

36
2_12_ts, E=-3941.729714 a.u.
Pd      0.000400   -0.391500   -1.088400
C       0.181300   -1.276800   -3.313700
C       1.344700   -1.005000   -2.529800
H      -0.028000   -0.621300   -4.150000
H       1.893900   -1.842000   -2.101000
H       1.936000   -0.132000   -2.801700
C      -0.139100   -2.725800   -3.544200
O      -0.021400   -3.629000   -2.787200
O       6.909400    0.022200   -0.715500
O      -6.911700    0.038000   -0.121300
N       1.391800    0.190500    0.427800
N      -1.327700    0.266300    0.574800
C       0.844800    0.602900    1.519100
C      -0.655100    0.636300    1.605700
C       1.497900    1.097900    2.799400
H       2.586100    1.080000    2.738800
C      -1.131700    1.143100    2.959300
H      -2.219700    1.163900    3.028000
C       0.921500    2.494600    3.040200
C      -0.481700    2.517900    3.131400
C      -1.148700    3.700600    3.437100
H      -2.231400    3.720000    3.513200
C      -0.402100    4.864000    3.657400
H      -0.912200    5.787800    3.914200
C       0.991200    4.841800    3.561000
H       1.561300    5.748400    3.741200
C       1.662400    3.654600    3.246200
H       2.745600    3.638500    3.174900
C       0.933500    0.207700    3.909500
C      -0.470000    0.231600    3.994400
C      -1.127800   -0.464600    5.004300
H      -2.211000   -0.444600    5.073200
C      -0.371500   -1.182200    5.938100
H      -0.874300   -1.715300    6.739600
C       1.022600   -1.205700    5.853700
H       1.600300   -1.756900    6.589900
C       1.684500   -0.512300    4.834000
H       2.768100   -0.529100    4.772200
C       2.821800    0.173300    0.233700
C       3.446800    1.265200   -0.391500
C       4.815200    1.210400   -0.693000
C       5.576400    0.083300   -0.376400
C       4.941500   -1.012900    0.210900
C       3.570800   -0.981200    0.513200
C       7.800900    0.483300    0.306300
H       8.810200    0.377700   -0.096100
H       7.611200    1.536000    0.552900
H       7.703800   -0.118700    1.219000
C       5.318300    2.422400   -1.473800
H       6.379600    2.347800   -1.712100
C       2.790400    2.555200   -0.908400
H       1.726300    2.623300   -0.673300
C       3.593800    3.730600   -0.342300
C       4.963600    3.654300   -0.643600
C       5.833900    4.655000   -0.227200
H       6.893100    4.598300   -0.466300
C       5.328600    5.748600    0.489100
H       6.001200    6.537500    0.813300
C       3.965500    5.835000    0.771200
H       3.577400    6.695100    1.309900
C       3.089000    4.823600    0.352400
H       2.026300    4.898900    0.565900
C       4.432800    2.491000   -2.722900
C       3.063000    2.566900   -2.417400
C       2.120100    2.658300   -3.435600
H       1.061200    2.740800   -3.199100
C       2.549500    2.662800   -4.771400
H       1.820400    2.742800   -5.573100
C       3.908400    2.577700   -5.072900
H       4.235200    2.583300   -6.108700
C       4.858900    2.493200   -4.045300
H       5.917900    2.433200   -4.282200
C       3.064800   -2.329900    1.048700
H       2.000800   -2.325200    1.295100
C       5.594700   -2.366900    0.474800
H       6.655000   -2.369700    0.220700
C       3.946100   -2.701900    2.245800
C       5.316300   -2.710900    1.936300
C       6.255000   -3.054600    2.902200
H       7.314800   -3.067400    2.659800
C       5.819900   -3.405500    4.187500
H       6.546900   -3.680900    4.946100
C       4.458200   -3.421400    4.488400
H       4.126300   -3.717000    5.480000
C       3.512400   -3.071600    3.513700
H       2.451700   -3.098100    3.747200
C       3.413400   -3.352400   -0.041000
C       4.783700   -3.370100   -0.352300
C       5.274700   -4.242000   -1.315700
H       6.334400   -4.255500   -1.557200
C       4.387700   -5.107500   -1.972500
H       4.764600   -5.792900   -2.726300
C       3.029000   -5.095800   -1.659500
H       2.346600   -5.770100   -2.168500
C       2.534500   -4.215500   -0.685200
H       1.476200   -4.215100   -0.438200
C      -2.763100    0.256200    0.520500
C      -3.459300    1.354000   -0.015300
C      -4.844200    1.270500   -0.223000
C      -5.552200    0.106900    0.086500
C      -4.856600   -0.979600    0.620700
C      -3.470200   -0.918700    0.829000
C      -7.293000   -0.454800   -1.411700
H      -8.384600   -0.456800   -1.428300
H      -6.914000    0.192800   -2.212600
H      -6.920400   -1.473900   -1.575000
C      -2.880000    2.692800   -0.500700
H      -1.801500    2.776800   -0.349900
C      -5.441800    2.519600   -0.865000
H      -6.519700    2.435600   -1.006200
C      -3.662000    3.803200    0.209700
C      -5.049600    3.698500    0.024000
C      -5.909400    4.636500    0.582900
H      -6.983600    4.552200    0.439700
C      -5.374900    5.700000    1.322500
H      -6.039400    6.439800    1.759400
C      -3.994700    5.820700    1.483900
H      -3.586200    6.660600    2.039400
C      -3.129200    4.870600    0.923200
H      -2.054200    4.973600    1.040400
C      -3.279600    2.805700   -1.977000
C      -4.669000    2.711900   -2.174100
C      -5.204100    2.810800   -3.452500
H      -6.278700    2.748700   -3.606200
C      -4.345800    3.008000   -4.544500
H      -4.759000    3.090500   -5.545700
C      -2.969400    3.112300   -4.348800
H      -2.312400    3.282600   -5.197100
C      -2.429600    3.013700   -3.057300
H      -1.358000    3.121700   -2.901400
C      -5.464600   -2.340100    0.954100
H      -6.544300   -2.357900    0.802400
C      -2.898700   -2.257600    1.321800
H      -1.818500   -2.234000    1.480400
C      -5.062300   -2.660300    2.392400
C      -3.672600   -2.632400    2.589400
C      -3.132200   -2.980000    3.822100
H      -2.055800   -2.991100    3.968700
C      -3.991700   -3.327600    4.874000
H      -3.577300   -3.606100    5.839200
C      -5.373600   -3.329500    4.684500
H      -6.033600   -3.600200    5.503700
C      -5.916100   -2.999800    3.435200
H      -6.991900   -3.019300    3.281300
C      -4.708100   -3.341400    0.074600
C      -3.316300   -3.292000    0.268600
C      -2.475700   -4.135900   -0.447600
H      -1.400000   -4.108200   -0.292600
C      -3.029800   -5.033000   -1.373500
H      -2.377100   -5.690600   -1.939800
C      -4.409800   -5.082000   -1.565200
H      -4.833400   -5.782700   -2.279000
C      -5.258000   -4.234200   -0.837000
H      -6.334800   -4.282600   -0.980300
C      -1.722700   -0.827900   -2.481600
H      -2.145400   -1.488600   -1.722800
H      -2.031200   -1.178300   -3.463800
H      -1.999800    0.225200   -2.393000
Br     -0.816400   -3.042500   -5.460200

37
2_21_ts, E=-3941.724688 a.u.
Pd      0.181100    0.098200   -1.413400
C      -1.214600    0.360100   -2.977300
C      -0.019700    0.611500   -3.712500
H      -1.840800    1.194400   -2.676600
H       0.221300   -0.087300   -4.504600
H       0.262100    1.643800   -3.892900
C      -1.904800   -0.900600   -3.354000
O      -1.415800   -1.966400   -3.551700
O      -6.714500    0.526900   -0.037100
O       7.109700   -0.477500   -0.905800
N      -1.103400    0.074800    0.352300
N       1.621200   -0.014000    0.259900
C      -0.447100    0.075600    1.462900
C       1.051100    0.025300    1.412000
C      -0.955800    0.149700    2.897200
H      -2.043800    0.189600    2.945500
C       1.673800    0.045500    2.798000
H       2.762400    0.005500    2.757600
C      -0.356200   -1.053900    3.630900
C       1.046400   -1.119500    3.562000
C       1.745000   -2.109500    4.246700
H       2.828000   -2.160600    4.190500
C       1.031200   -3.027000    5.026000
H       1.567000   -3.793400    5.578300
C      -0.360200   -2.948100    5.114400
H      -0.903900   -3.651600    5.738200
C      -1.063300   -1.961000    4.413600
H      -2.143800   -1.901100    4.487600
C      -0.271100    1.376200    3.505600
C       1.133500    1.315200    3.463000
C       1.900900    2.299300    4.078400
H       2.984800    2.246500    4.058700
C       1.254400    3.350400    4.739600
H       1.844400    4.113500    5.239000
C      -0.140300    3.415400    4.774300
H      -0.631900    4.230500    5.297100
C      -0.913000    2.427600    4.152900
H      -1.996900    2.475800    4.187300
C      -2.546600    0.168500    0.326300
C      -3.361800   -0.978100    0.387000
C      -4.756100   -0.839100    0.283100
C      -5.349600    0.411300    0.103900
C      -4.530900    1.537600    0.010100
C      -3.139000    1.429400    0.131300
C      -7.420700    0.729800    1.192000
H      -8.478100    0.802300    0.930200
H      -7.269500   -0.111100    1.881000
H      -7.099800    1.655800    1.686700
C      -5.513900   -2.160900    0.322600
H      -6.591000   -2.019900    0.229400
C      -2.944300   -2.454100    0.516300
H      -1.864000   -2.592900    0.601000
C      -3.709600   -3.043600    1.710100
C      -5.100000   -2.862200    1.614900
C      -5.947800   -3.373700    2.590000
H      -7.023600   -3.237300    2.510000
C      -5.405000   -4.096600    3.661500
H      -6.061700   -4.506300    4.423700
C      -4.030200   -4.316600    3.733300
H      -3.617900   -4.907400    4.546900
C      -3.175800   -3.793500    2.751000
H      -2.107900   -3.984100    2.799900
C      -4.929800   -3.024500   -0.799200
C      -3.538500   -3.184200   -0.696800
C      -2.857400   -3.997900   -1.592700
H      -1.782500   -4.137200   -1.506700
C      -3.572600   -4.643900   -2.610500
H      -3.046100   -5.277800   -3.318000
C      -4.952200   -4.475800   -2.718100
H      -5.499600   -4.979500   -3.509600
C      -5.640300   -3.662900   -1.806900
H      -6.717500   -3.539400   -1.884800
C      -2.441300    2.795200   -0.000200
H      -1.356400    2.740400    0.112600
C      -5.015700    2.957900   -0.263900
H      -6.098400    3.007700   -0.382500
C      -3.091000    3.733200    1.025400
C      -4.486500    3.816700    0.884600
C      -5.230100    4.649300    1.712400
H      -6.309200    4.718300    1.598100
C      -4.571600    5.416900    2.683200
H      -5.145000    6.074700    3.330100
C      -3.184100    5.353000    2.807200
H      -2.677600    5.966900    3.547000
C      -2.435300    4.510000    1.972900
H      -1.353600    4.471000    2.065700
C      -2.864200    3.358300   -1.361400
C      -4.259900    3.431300   -1.509200
C      -4.816400    3.933400   -2.678800
H      -5.895600    3.987600   -2.795400
C      -3.971900    4.378700   -3.705800
H      -4.401400    4.774700   -4.621400
C      -2.586900    4.328500   -3.551800
H      -1.939900    4.695700   -4.343800
C      -2.025800    3.817200   -2.372000
H      -0.945000    3.798000   -2.240700
C       3.045700   -0.114200    0.098500
C       3.622400   -1.381700   -0.089100
C       4.982100   -1.497000   -0.411700
C       5.777600   -0.361000   -0.578100
C       5.199300    0.897500   -0.395200
C       3.843400    1.033600   -0.058500
C       7.376900   -0.516700   -2.313100
H       8.459000   -0.618600   -2.416200
H       6.879500   -1.370700   -2.789700
H       7.045700    0.406100   -2.806300
C       2.914300   -2.744500   -0.057300
H       1.851400   -2.674100    0.182300
C       5.436500   -2.939300   -0.627800
H       6.499800   -3.007200   -0.859500
C       3.685800   -3.618100    0.936600
C       5.053500   -3.711300    0.633900
C       5.900100   -4.479900    1.424000
H       6.959100   -4.550400    1.189100
C       5.370600   -5.172500    2.521100
H       6.024200   -5.779300    3.141200
C       4.008100   -5.096900    2.810400
H       3.601400   -5.651600    3.651500
C       3.156300   -4.317200    2.015100
H       2.094100   -4.266700    2.238100
C       3.165700   -3.369600   -1.435100
C       4.533500   -3.481800   -1.741000
C       4.939400   -4.041600   -2.946300
H       5.996700   -4.140600   -3.179900
C       3.970300   -4.490500   -3.855800
H       4.281000   -4.933000   -4.798000
C       2.613800   -4.379200   -3.553000
H       1.868300   -4.735100   -4.258300
C       2.203900   -3.817600   -2.334000
H       1.145000   -3.742300   -2.096800
C       5.911600    2.229700   -0.610600
H       6.964500    2.098600   -0.861400
C       3.406500    2.507600    0.001800
H       2.353200    2.635400    0.261200
C       5.701700    3.051800    0.659400
C       4.345900    3.219600    0.982000
C       3.975700    4.029200    2.049800
H       2.926800    4.196200    2.276300
C       4.971600    4.639300    2.825700
H       4.690400    5.276200    3.659900
C       6.319400    4.443100    2.524900
H       7.085700    4.918400    3.130400
C       6.690800    3.651200    1.430200
H       7.740000    3.517400    1.179800
C       5.109800    2.946600   -1.703300
C       3.751700    3.098400   -1.371400
C       2.886200    3.759600   -2.235500
H       1.842600    3.905900   -1.963500
C       3.377500    4.259400   -3.451000
H       2.710300    4.786100   -4.127700
C       4.721600    4.097800   -3.785200
H       5.097900    4.492300   -4.724700
C       5.596700    3.441700   -2.906800
H       6.648400    3.335000   -3.161400
C       1.883200    0.105300   -2.853100
H       2.426200    0.819600   -2.238700
H       2.123700    0.302400   -3.893000
H       2.097500   -0.942000   -2.630900
Br     -3.892900   -0.576100   -3.714100

38
3_12_ts, E=-4388.761611 a.u.
Pd     -0.000000   -0.185400   -1.316400
C       0.217200   -0.560900   -3.683400
C       1.364800   -0.454900   -2.839300
H       0.018400    0.259500   -4.363000
H       1.916300   -1.361600   -2.594600
H       1.949900    0.461100   -2.903600
C      -0.094800   -1.932000   -4.221600
O       0.053500   -2.967800   -3.652700
Cl     -0.720700   -1.873900   -5.914400
O       6.905500    0.220700   -0.716300
O      -6.930700   -0.015300   -0.378900
N       1.364800    0.046000    0.314600
N      -1.357800    0.071400    0.432800
C       0.798500    0.193600    1.462600
C      -0.702700    0.197100    1.531300
C       1.428800    0.387000    2.832500
H       2.517900    0.390600    2.786700
C      -1.202800    0.377100    2.957600
H      -2.291800    0.374600    3.012000
C       0.835600    1.687400    3.378100
C      -0.568900    1.680000    3.450900
C      -1.251400    2.755800    4.010800
H      -2.335200    2.750000    4.073100
C      -0.519200    3.842000    4.504500
H      -1.041800    4.678400    4.959600
C       0.875300    3.852000    4.426100
H       1.434100    4.696500    4.818400
C       1.562200    2.773800    3.856300
H       2.646300    2.781900    3.798900
C       0.858200   -0.737200    3.700800
C      -0.546500   -0.742800    3.766800
C      -1.211000   -1.655700    4.580700
H      -2.295200   -1.659200    4.635400
C      -0.460400   -2.562600    5.337700
H      -0.968800   -3.268200    5.988200
C       0.934900   -2.556700    5.272200
H       1.507900   -3.257600    5.872100
C       1.603700   -1.644200    4.448300
H       2.688100   -1.639100    4.401500
C       2.797700    0.090800    0.146600
C       3.412800    1.305100   -0.201600
C       4.787300    1.340800   -0.476600
C       5.564700    0.183000   -0.405000
C       4.940500   -1.027300   -0.096800
C       3.563700   -1.085900    0.172300
C       7.765400    0.455000    0.404900
H       8.784900    0.459100    0.014700
H       7.547700    1.422000    0.876500
H       7.662200   -0.338300    1.156500
C       5.280700    2.705600   -0.951600
H       6.347600    2.703100   -1.176400
C       2.740600    2.668400   -0.428400
H       1.671100    2.665400   -0.208500
C       3.509500    3.697600    0.406500
C       4.886000    3.712400    0.126800
C       5.728100    4.606500    0.777700
H       6.792400    4.621600    0.556000
C       5.187600    5.502200    1.710400
H       5.838000    6.207900    2.219300
C       3.818000    5.501500    1.973900
H       3.402700    6.211500    2.684000
C       2.970000    4.597300    1.318300
H       1.902400    4.605600    1.519900
C       4.417600    3.041400   -2.172700
C       3.041000    3.025000   -1.889300
C       2.115800    3.329400   -2.881800
H       1.051100    3.338800   -2.657200
C       2.569900    3.642600   -4.171900
H       1.854400    3.890500   -4.951200
C       3.935700    3.649100   -4.453800
H       4.281600    3.894200   -5.453800
C       4.868200    3.349200   -3.450400
H       5.932500    3.360600   -3.670500
C       3.074700   -2.528800    0.374300
H       2.006100   -2.596700    0.589100
C       5.616100   -2.395500   -0.130600
H       6.681300   -2.323800   -0.352300
C       3.938800   -3.150700    1.476400
C       5.315000   -3.067600    1.207100
C       6.240500   -3.608800    2.091700
H       7.305200   -3.549400    1.879000
C       5.786500   -4.251500    3.251600
H       6.503300   -4.682100    3.944900
C       4.419500   -4.357200    3.506900
H       4.073500   -4.877500    4.395900
C       3.486900   -3.808100    2.614900
H       2.422400   -3.904100    2.809500
C       3.466600   -3.270900   -0.910600
C       4.843200   -3.196800   -1.183400
C       5.371900   -3.819500   -2.306900
H       6.436600   -3.761900   -2.518500
C       4.516600   -4.526300   -3.164800
H       4.923000   -5.017000   -4.044600
C       3.151500   -4.605500   -2.891600
H       2.493200   -5.155800   -3.557400
C       2.618900   -3.977300   -1.755700
H       1.555400   -4.046100   -1.544200
C      -2.792200    0.067700    0.355900
C      -3.489700    1.256100    0.075700
C      -4.871000    1.216400   -0.165800
C      -5.574300    0.010000   -0.141300
C      -4.877800   -1.167000    0.139800
C      -3.494600   -1.149600    0.376400
C      -7.291200   -0.201100   -1.753000
H      -8.382500   -0.205100   -1.785400
H      -6.907700    0.614900   -2.378800
H      -6.907900   -1.153600   -2.140200
C      -2.914500    2.673400   -0.080200
H      -1.838900    2.725400    0.101600
C      -5.469900    2.576900   -0.512200
H      -6.545100    2.522700   -0.684800
C      -3.714600    3.587100    0.854800
C      -5.098800    3.521500    0.629700
C      -5.973300    4.302000    1.376400
H      -7.044800    4.247900    1.202000
C      -5.457000    5.169600    2.348200
H      -6.133000    5.786100    2.933600
C      -4.080000    5.256500    2.553100
H      -3.685500    5.948100    3.292500
C      -3.199700    4.464600    1.802000
H      -2.127300    4.542900    1.955500
C      -3.295600    3.121600   -1.496500
C      -4.681400    3.069300   -1.730400
C      -5.200500    3.458300   -2.959000
H      -6.272500    3.428400   -3.138400
C      -4.329700    3.906800   -3.963200
H      -4.730500    4.216800   -4.924000
C      -2.956900    3.969900   -3.728500
H      -2.290100    4.335300   -4.504600
C      -2.433200    3.578000   -2.487000
H      -1.364700    3.652700   -2.294800
C      -5.480300   -2.570100    0.144500
H      -6.557800   -2.557000   -0.022300
C      -2.919900   -2.563400    0.557000
H      -1.841900   -2.572500    0.731700
C      -5.093900   -3.209500    1.476800
C      -3.707000   -3.221800    1.694200
C      -3.179800   -3.840000    2.822100
H      -2.105300   -3.879800    2.977300
C      -4.050000   -4.422500    3.754600
H      -3.645800   -4.912600    4.636200
C      -5.429400   -4.386700    3.550400
H      -6.097700   -4.840400    4.276700
C      -5.958300   -3.782100    2.402300
H      -7.032000   -3.770200    2.233000
C      -4.705800   -3.340500   -0.930100
C      -3.316800   -3.330700   -0.710900
C      -2.461200   -3.983900   -1.590000
H      -1.387600   -3.986300   -1.420100
C      -2.997400   -4.647800   -2.704000
H      -2.332200   -5.155000   -3.396500
C      -4.374600   -4.658500   -2.920300
H      -4.784400   -5.179800   -3.780700
C      -5.237900   -4.003600   -2.029000
H      -6.312500   -4.022800   -2.194000
C      -1.695900   -0.293800   -2.801800
H      -2.131900   -1.108800   -2.221600
H      -1.991200   -0.405700   -3.841900
H      -1.976700    0.711100   -2.476900

39
3_21_ts, E=-4388.757852 a.u.
Pd      0.142900    0.121900   -1.510800
C      -1.179000    0.399500   -3.137800
C       0.044600    0.661800   -3.815400
H      -1.816000    1.229900   -2.847700
H       0.322300   -0.034200   -4.598000
H       0.334600    1.695400   -3.973400
C      -1.853100   -0.865700   -3.543800
O      -1.307200   -1.893200   -3.824500
Cl     -3.632500   -0.677200   -3.697000
O      -6.815900    0.431300   -0.422400
O       7.047900   -0.431200   -0.687300
N      -1.219200    0.061700    0.197000
N       1.508000   -0.006600    0.224700
C      -0.612300    0.052800    1.335400
C       0.887000    0.014400    1.350600
C      -1.185000    0.100400    2.746400
H      -2.274400    0.131000    2.746600
C       1.446900    0.018700    2.763600
H       2.536500   -0.011900    2.771500
C      -0.608800   -1.109900    3.487500
C       0.796000   -1.162800    3.481400
C       1.471600   -2.158000    4.181500
H       2.556400   -2.199600    4.173500
C       0.731300   -3.093700    4.913000
H       1.248300   -3.864400    5.477000
C      -0.663400   -3.028100    4.938600
H      -1.228600   -3.746400    5.525300
C      -1.342700   -2.035900    4.221900
H      -2.426100   -1.986900    4.246600
C      -0.538800    1.322800    3.403400
C       0.866700    1.273500    3.422700
C       1.597300    2.254300    4.086400
H       2.681400    2.210300    4.114600
C       0.913100    3.290500    4.732900
H       1.473600    4.050700    5.269100
C      -0.482300    3.344000    4.705900
H      -1.003700    4.147400    5.217900
C      -1.218000    2.359300    4.036600
H      -2.302700    2.398300    4.023400
C      -2.661000    0.135200    0.111600
C      -3.458600   -1.025100    0.119100
C      -4.849500   -0.907700   -0.041500
C      -5.456200    0.335800   -0.224600
C      -4.653600    1.476800   -0.265000
C      -3.266200    1.389300   -0.088000
C      -7.577400    0.600000    0.778600
H      -8.623700    0.661200    0.472800
H      -7.442200   -0.251600    1.457800
H      -7.292800    1.521100    1.303500
C      -5.584100   -2.243100   -0.064200
H      -6.658700   -2.118900   -0.200200
C      -3.020100   -2.496500    0.233200
H      -1.942000   -2.618200    0.361000
C      -3.824800   -3.127900    1.378400
C      -5.212900   -2.969100    1.227100
C      -6.092200   -3.519000    2.152100
H      -7.165900   -3.399900    2.028600
C      -5.582400   -4.257200    3.229300
H      -6.263500   -4.696800    3.952500
C      -4.207900   -4.453400    3.356300
H      -3.819900   -5.055300    4.173800
C      -3.322000   -3.891800    2.424600
H      -2.253600   -4.063100    2.516600
C      -4.936300   -3.065600   -1.182100
C      -3.547900   -3.205000   -1.022500
C      -2.812600   -3.975700   -1.913300
H      -1.739900   -4.098300   -1.785000
C      -3.469600   -4.598300   -2.983800
H      -2.899900   -5.197500   -3.688000
C      -4.845600   -4.449700   -3.148500
H      -5.347800   -4.935300   -3.980300
C      -5.589000   -3.680200   -2.242300
H      -6.663800   -3.572700   -2.364700
C      -2.586800    2.768100   -0.169800
H      -1.506600    2.728600   -0.013500
C      -5.150800    2.893300   -0.536200
H      -6.228500    2.927600   -0.698000
C      -3.293400    3.678700    0.842700
C      -4.683200    3.741900    0.646200
C      -5.474000    4.548300    1.456000
H      -6.548500    4.601600    1.298700
C      -4.868700    5.310000    2.465300
H      -5.479100    5.947400    3.098700
C      -3.486600    5.266600    2.645200
H      -3.021100    5.876000    3.415000
C      -2.690200    4.450000    1.828800
H      -1.612600    4.427000    1.965400
C      -2.963500    3.345800   -1.538500
C      -4.353100    3.398300   -1.742200
C      -4.870100    3.908800   -2.926300
H      -5.944500    3.947400   -3.085800
C      -3.992300    4.383800   -3.911200
H      -4.390900    4.787100   -4.837600
C      -2.614100    4.354400   -3.701100
H      -1.941600    4.744500   -4.460200
C      -2.092700    3.834400   -2.506900
H      -1.018100    3.830800   -2.332100
C       2.938900   -0.098300    0.126600
C       3.529500   -1.360700   -0.052500
C       4.903600   -1.466100   -0.311100
C       5.701100   -0.324800   -0.422100
C       5.109100    0.928600   -0.248800
C       3.738000    1.054600    0.024400
C       7.381800   -0.449000   -2.080700
H       8.468100   -0.543500   -2.133900
H       6.912700   -1.298900   -2.592200
H       7.068500    0.478800   -2.576300
C       2.826600   -2.726400   -0.076200
H       1.753100   -2.663500    0.112600
C       5.374300   -2.903200   -0.526800
H       6.447900   -2.963700   -0.707700
C       3.552900   -3.612800    0.940100
C       4.934100   -3.696200    0.702700
C       5.744800   -4.474000    1.520900
H       6.814200   -4.536800    1.336600
C       5.165900   -5.185900    2.580000
H       5.791500   -5.800000    3.221500
C       3.790600   -5.120000    2.803900
H       3.346200   -5.689700    3.615500
C       2.974900   -4.331000    1.980500
H       1.903000   -4.288200    2.152500
C       3.147200   -3.328700   -1.450000
C       4.528700   -3.431400   -1.690800
C       4.994900   -3.970300   -2.883600
H       6.062800   -4.062000   -3.067100
C       4.073000   -4.407500   -3.846400
H       4.430900   -4.833400   -4.779400
C       2.703000   -4.305000   -3.608300
H       1.993900   -4.650600   -4.355000
C       2.232100   -3.764800   -2.401800
H       1.162500   -3.695500   -2.216200
C       5.825200    2.266500   -0.409800
H       6.889500    2.142800   -0.611400
C       3.292200    2.526000    0.084900
H       2.227100    2.646300    0.294900
C       5.550700    3.068700    0.860500
C       4.180100    3.226900    1.119600
C       3.755500    4.019400    2.179900
H       2.696000    4.179300    2.357900
C       4.710100    4.621400    3.011900
H       4.386200    5.245000    3.840800
C       6.071700    4.434400    2.773900
H       6.805800    4.903400    3.422700
C       6.498800    3.660100    1.687000
H       7.559400    3.533800    1.485600
C       5.074000    2.996700   -1.529200
C       3.700700    3.138400   -1.261300
C       2.875000    3.808800   -2.156500
H       1.818700    3.946300   -1.933700
C       3.422300    4.328600   -3.339300
H       2.786100    4.862300   -4.040000
C       4.781800    4.177300   -3.610300
H       5.201300    4.587000   -4.524600
C       5.616300    3.511600   -2.700300
H       6.679500    3.412500   -2.905200
C       1.907200    0.160100   -2.871600
H       2.414700    0.875000   -2.228100
H       2.194700    0.364900   -3.897900
H       2.120300   -0.886900   -2.646700

40
4_12_ts, E=-4021.381402 a.u.
Pd     -0.009800   -0.160000   -1.339400
C       0.189200   -0.488900   -3.717900
C       1.340900   -0.417000   -2.878400
H      -0.005100    0.357300   -4.371400
H       1.875900   -1.339500   -2.656900
H       1.941300    0.489800   -2.924700
O       0.097500   -2.899400   -3.781900
C      -0.169900   -1.835800   -4.296200
C      -0.881600   -1.785800   -5.587400
N      -1.447500   -1.735200   -6.600900
O       6.899100    0.266900   -0.782400
O      -6.920000   -0.070000   -0.412300
N       1.367900    0.030000    0.285600
N      -1.353200    0.056600    0.422200
C       0.809200    0.155000    1.440300
C      -0.691600    0.154900    1.519400
C       1.448000    0.321100    2.809700
H       2.536700    0.329600    2.756900
C      -1.182800    0.298300    2.952500
H      -2.271500    0.290700    3.013800
C       0.853700    1.606900    3.387700
C      -0.550200    1.592000    3.470800
C      -1.232900    2.652800    4.058700
H      -2.316100    2.640800    4.129600
C      -0.501400    3.731600    4.569500
H      -1.023700    4.555800    5.046400
C       0.892500    3.749300    4.480500
H       1.450700    4.587900    4.886000
C       1.579400    2.686300    3.883000
H       2.663000    2.700200    3.817600
C       0.887100   -0.824800    3.655800
C      -0.517200   -0.838200    3.730100
C      -1.173200   -1.774500    4.524000
H      -2.257200   -1.784500    4.584200
C      -0.414400   -2.696400    5.254100
H      -0.915900   -3.420500    5.889500
C       0.980600   -2.681800    5.181900
H       1.560100   -3.394300    5.761500
C       1.640700   -1.746300    4.377100
H       2.724800   -1.735000    4.324600
C       2.799200    0.086600    0.107400
C       3.401500    1.312200   -0.223200
C       4.773500    1.364700   -0.507800
C       5.561000    0.212500   -0.462300
C       4.949200   -1.008400   -0.171300
C       3.574700   -1.084000    0.105800
C       7.765200    0.490900    0.336200
H       8.781700    0.510700   -0.061500
H       7.542300    1.448200    0.825000
H       7.674900   -0.315300    1.075500
C       5.251500    2.741900   -0.962700
H       6.316600    2.752600   -1.195600
C       2.716000    2.673500   -0.420900
H       1.648300    2.657600   -0.193100
C       3.482500    3.694300    0.426200
C       4.856500    3.726300    0.136200
C       5.695900    4.616000    0.796400
H       6.758200    4.644500    0.566800
C       5.155000    5.489900    1.749400
H       5.803200    6.192100    2.265800
C       3.787600    5.472000    2.023900
H       3.371900    6.165200    2.750000
C       2.942400    4.572200    1.358700
H       1.876400    4.567200    1.569000
C       4.376100    3.091100   -2.171200
C       3.002000    3.057600   -1.877700
C       2.066300    3.370300   -2.857900
H       1.003300    3.365800   -2.625300
C       2.507600    3.709700   -4.145900
H       1.784100    3.964800   -4.915300
C       3.871100    3.733500   -4.437900
H       4.207200    3.999200   -5.436000
C       4.814100    3.424800   -3.446800
H       5.876500    3.449800   -3.674800
C       3.099900   -2.534700    0.284500
H       2.033200   -2.616100    0.504600
C       5.636800   -2.369500   -0.233500
H       6.699900   -2.284200   -0.460300
C       3.976400   -3.168900    1.369800
C       5.350100   -3.068100    1.093700
C       6.286100   -3.617200    1.962400
H       7.348800   -3.544100    1.744300
C       5.845300   -4.286100    3.112400
H       6.570300   -4.723100    3.793100
C       4.480900   -4.409700    3.373800
H       4.145200   -4.950400    4.254500
C       3.537800   -3.852500    2.498000
H       2.475400   -3.962800    2.696800
C       3.490500   -3.250600   -1.015600
C       4.864600   -3.159300   -1.295500
C       5.392200   -3.758200   -2.432300
H       6.455000   -3.687400   -2.649100
C       4.538200   -4.458800   -3.296500
H       4.943800   -4.931500   -4.186500
C       3.175700   -4.555300   -3.016400
H       2.518500   -5.101200   -3.686900
C       2.644200   -3.950700   -1.867200
H       1.582700   -4.032500   -1.650900
C      -2.787300    0.042600    0.349100
C      -3.497900    1.230200    0.101100
C      -4.877500    1.180600   -0.148900
C      -5.565800   -0.034800   -0.165200
C      -4.856300   -1.211000    0.085800
C      -3.475200   -1.183100    0.332200
C      -7.270600   -0.216900   -1.793900
H      -8.361400   -0.232900   -1.832800
H      -6.893500    0.622900   -2.391500
H      -6.873600   -1.152200   -2.208300
C      -2.939500    2.658300   -0.009100
H      -1.865500    2.717900    0.180600
C      -5.491100    2.543400   -0.458300
H      -6.564700    2.481300   -0.638800
C      -3.756000    3.533300    0.948700
C      -5.137900    3.457500    0.713700
C      -6.026100    4.203900    1.478900
H      -7.095900    4.142000    1.296800
C      -5.525900    5.047500    2.479700
H      -6.212700    5.637300    3.079900
C      -4.151200    5.145300    2.695000
H      -3.769400    5.818800    3.457500
C      -3.257100    4.387800    1.925000
H      -2.186500    4.475100    2.086200
C      -3.318300    3.144300   -1.413300
C      -4.702000    3.081200   -1.656800
C      -5.219100    3.499800   -2.876600
H      -6.289500    3.461400   -3.063600
C      -4.348500    3.989000   -3.861900
H      -4.747700    4.321800   -4.815600
C      -2.978100    4.063500   -3.616900
H      -2.311900    4.461100   -4.377500
C      -2.456300    3.641700   -2.384300
H      -1.390200    3.726300   -2.182700
C      -5.440000   -2.621600    0.043400
H      -6.516100   -2.617800   -0.132000
C      -2.883200   -2.593800    0.477100
H      -1.806700   -2.594100    0.660500
C      -5.055600   -3.294400    1.359800
C      -3.670500   -3.293900    1.588800
C      -3.144100   -3.933600    2.705200
H      -2.070500   -3.961900    2.869200
C      -4.014000   -4.552500    3.614200
H      -3.610600   -5.059600    4.486500
C      -5.391900   -4.530900    3.398400
H      -6.059900   -5.012900    4.106600
C      -5.919700   -3.903400    2.262100
H      -6.992000   -3.901500    2.084000
C      -4.646400   -3.348900   -1.047500
C      -3.259600   -3.328300   -0.815800
C      -2.388000   -3.943000   -1.707300
H      -1.315900   -3.938700   -1.526400
C      -2.905900   -4.578000   -2.846600
H      -2.228400   -5.055900   -3.548000
C      -4.281000   -4.598500   -3.075800
H      -4.676600   -5.096800   -3.956200
C      -5.160200   -3.983300   -2.171900
H      -6.233000   -4.010600   -2.347600
C      -1.719300   -0.207700   -2.816600
H      -2.167000   -1.031500   -2.258400
H      -2.035800   -0.271100   -3.855200
H      -1.973900    0.792200   -2.455500

41
4_21_ts, E=-4021.380417 a.u.
Pd      0.135600    0.136400   -1.529700
C      -1.167800    0.521500   -3.161300
C       0.071300    0.761800   -3.814000
H      -1.764900    1.363800   -2.817500
H       0.316400    0.086300   -4.624700
H       0.425500    1.782300   -3.914500
C      -1.912500   -0.682900   -3.632500
O      -1.383500   -1.660000   -4.129200
C      -3.379900   -0.577300   -3.561100
N      -4.533800   -0.443000   -3.567800
O      -6.843400    0.199000   -0.401500
O       7.047100   -0.230200   -0.692400
N      -1.231400    0.053600    0.168300
N       1.495100   -0.007300    0.210600
C      -0.630700    0.028900    1.309900
C       0.868000    0.008200    1.333500
C      -1.213300    0.042400    2.717100
H      -2.302900    0.052700    2.710500
C       1.419600    0.012700    2.749900
H       2.509500    0.002200    2.764300
C      -0.618900   -1.167600    3.443000
C       0.786900   -1.190000    3.450000
C       1.476800   -2.179000    4.144800
H       2.562300   -2.196100    4.149300
C       0.749400   -3.141500    4.854300
H       1.277300   -3.907600    5.414600
C      -0.646700   -3.110200    4.861600
H      -1.202200   -3.851400    5.428700
C      -1.340300   -2.123300    4.151400
H      -2.424900   -2.101600    4.161000
C      -0.594700    1.268100    3.394800
C       0.811500    1.248300    3.419000
C       1.519400    2.237300    4.095000
H       2.604200    2.217000    4.124800
C       0.811200    3.251000    4.751400
H       1.353800    4.017400    5.297100
C      -0.584900    3.274000    4.722000
H      -1.124900    4.059500    5.242400
C      -1.297700    2.281800    4.038900
H      -2.382800    2.297800    4.023200
C      -2.675000    0.079100    0.082700
C      -3.418800   -1.116100    0.056700
C      -4.814200   -1.060500   -0.090100
C      -5.479700    0.159000   -0.224600
C      -4.729500    1.336000   -0.238400
C      -3.337500    1.309900   -0.074400
C      -7.594400    0.286200    0.814300
H      -8.646600    0.307900    0.523900
H      -7.409300   -0.582300    1.459700
H      -7.347000    1.200200    1.369900
C      -5.481200   -2.429100   -0.171900
H      -6.561400   -2.352400   -0.298400
C      -2.905800   -2.566500    0.102700
H      -1.822200   -2.639100    0.220600
C      -3.669500   -3.290700    1.219200
C      -5.064800   -3.197500    1.080100
C      -5.908400   -3.833900    1.982700
H      -6.987600   -3.765500    1.869100
C      -5.354100   -4.590800    3.024200
H      -6.006800   -5.097700    3.729200
C      -3.970300   -4.717400    3.139600
H      -3.546400   -5.331500    3.929600
C      -3.120500   -4.068900    2.231200
H      -2.043700   -4.183400    2.315000
C      -4.799100   -3.157700   -1.333900
C      -3.404000   -3.232000   -1.187900
C      -2.633600   -3.898900   -2.131800
H      -1.554500   -3.969400   -2.016200
C      -3.263200   -4.485600   -3.239000
H      -2.666600   -5.002700   -3.984600
C      -4.646800   -4.403800   -3.386800
H      -5.127800   -4.858800   -4.247900
C      -5.424500   -3.736900   -2.429500
H      -6.503200   -3.674000   -2.545000
C      -2.724500    2.721100   -0.122800
H      -1.642600    2.728700    0.027100
C      -5.294500    2.733100   -0.471400
H      -6.373500    2.719300   -0.626700
C      -3.466600    3.572900    0.915300
C      -4.859200    3.574400    0.728400
C      -5.681600    4.324000    1.561000
H      -6.758500    4.329500    1.411300
C      -5.106000    5.091500    2.583300
H      -5.741400    5.685000    3.234400
C      -3.722000    5.111200    2.752800
H      -3.280600    5.726300    3.532300
C      -2.893600    4.351700    1.913500
H      -1.815100    4.378600    2.041600
C      -3.137800    3.315200   -1.474100
C      -4.529500    3.303600   -1.669500
C      -5.078300    3.814800   -2.838800
H      -6.153800    3.800200   -2.993500
C      -4.231100    4.356900   -3.815800
H      -4.655000    4.760300   -4.730800
C      -2.852100    4.393700   -3.612400
H      -2.204500    4.836400   -4.364200
C      -2.298200    3.871900   -2.433500
H      -1.224000    3.920900   -2.263000
C       2.928500   -0.055600    0.120600
C       3.568100   -1.295100   -0.048800
C       4.945700   -1.346300   -0.307200
C       5.697600   -0.175100   -0.426200
C       5.056900    1.055100   -0.259600
C       3.682300    1.127200    0.013400
C       7.380500   -0.242000   -2.086100
H       8.469700   -0.293200   -2.139600
H       6.945500   -1.112800   -2.592500
H       7.029900    0.669800   -2.586200
C       2.922400   -2.689200   -0.059400
H       1.847600   -2.668900    0.131700
C       5.474700   -2.763900   -0.513400
H       6.549500   -2.781400   -0.696000
C       3.686600   -3.537500    0.962100
C       5.069800   -3.565000    0.723000
C       5.913200   -4.303700    1.544300
H       6.984100   -4.322900    1.358700
C       5.365800   -5.033800    2.607700
H       6.017100   -5.617700    3.251700
C       3.989000   -5.025600    2.831900
H       3.569500   -5.610400    3.646100
C       3.140100   -4.275800    2.005500
H       2.067400   -4.278800    2.177000
C       3.265700   -3.291500   -1.427500
C       4.649800   -3.336700   -1.671200
C       5.135900   -3.868000   -2.859500
H       6.206300   -3.915100   -3.045200
C       4.231700   -4.356600   -3.814200
H       4.605500   -4.776600   -4.743600
C       2.859200   -4.314300   -3.572000
H       2.164500   -4.701800   -4.311700
C       2.368800   -3.781600   -2.370100
H       1.298300   -3.763700   -2.177200
C       5.718000    2.420200   -0.429400
H       6.786400    2.338600   -0.631300
C       3.177000    2.579300    0.066100
H       2.108100    2.657400    0.276100
C       5.411800    3.217400    0.837000
C       4.036200    3.320000    1.097000
C       3.580000    4.095300    2.156800
H       2.515100    4.209800    2.337200
C       4.509900    4.738700    2.986000
H       4.161300    5.349600    3.814300
C       5.877700    4.608800    2.745900
H       6.592400    5.109800    3.392500
C       6.335500    3.850000    1.660500
H       7.400300    3.766900    1.458600
C       4.936700    3.112200   -1.552600
C       3.559100    3.199200   -1.284100
C       2.705600    3.828600   -2.183300
H       1.644800    3.924400   -1.959400
C       3.229900    4.362300   -3.370300
H       2.572000    4.865300   -4.073700
C       4.594300    4.265000   -3.641700
H       4.995800    4.685300   -4.559300
C       5.456300    3.640700   -2.728000
H       6.522500    3.584000   -2.933700
C       1.907400    0.117500   -2.876100
H       2.448200    0.823000   -2.250300
H       2.192900    0.281500   -3.909900
H       2.077000   -0.933200   -2.630200

42
5_12_ts, E=-4007.796443 a.u.
Pd      0.003700   -0.263600   -1.325200
C       0.227100   -0.826500   -3.660400
C       1.368400   -0.630100   -2.823000
H       0.037500   -0.051800   -4.399600
H       1.925600   -1.508600   -2.500000
H       1.948400    0.282600   -2.953300
O      -0.019500   -3.176300   -3.315800
C      -0.070000   -2.253000   -4.104600
C      -0.376900   -2.433700   -5.580800
H      -1.189900   -1.742800   -5.851400
H       0.498200   -2.069700   -6.141800
C      -0.720200   -3.871100   -5.965600
H      -1.610100   -4.216000   -5.430500
H      -0.913500   -3.941700   -7.040100
H       0.101000   -4.548900   -5.716600
O       6.920600    0.168600   -0.663200
O      -6.948300    0.073200   -0.341200
N       1.362800    0.076800    0.296700
N      -1.362400    0.115700    0.404900
C       0.792700    0.295500    1.431300
C      -0.708900    0.309700    1.494300
C       1.419100    0.571700    2.789600
H       2.508300    0.566300    2.748200
C      -1.212000    0.585200    2.905000
H      -2.301100    0.592100    2.956100
C       0.832200    1.907200    3.251000
C      -0.572600    1.912900    3.317500
C      -1.250700    3.025300    3.806700
H      -2.334800    3.030100    3.863300
C      -0.513900    4.135300    4.236500
H      -1.033400    5.001400    4.636300
C       0.880900    4.131600    4.165300
H       1.443500    4.995000    4.508000
C       1.563400    3.016100    3.666000
H       2.647800    3.013900    3.614200
C       0.839400   -0.490600    3.726900
C      -0.565300   -0.483200    3.788400
C      -1.237900   -1.334900    4.659700
H      -2.322200   -1.327400    4.711600
C      -0.495400   -2.194400    5.477600
H      -1.010300   -2.851700    6.172300
C       0.899900   -2.202200    5.415900
H       1.466900   -2.865600    6.062500
C       1.576800   -1.350500    4.535500
H       2.661400   -1.355400    4.491800
C       2.796900    0.104500    0.136800
C       3.423000    1.292300   -0.277100
C       4.801900    1.306600   -0.531600
C       5.573600    0.153400   -0.375200
C       4.939100   -1.033700   -0.004700
C       3.557600   -1.071100    0.242900
C       7.759400    0.468600    0.457800
H       8.786500    0.446000    0.088200
H       7.536700    1.463300    0.865300
H       7.638800   -0.276800    1.254600
C       5.309100    2.638500   -1.079600
H       6.379600    2.618800   -1.286000
C       2.760600    2.641500   -0.597500
H       1.687600    2.654000   -0.396300
C       3.520000    3.717400    0.185600
C       4.901100    3.710300   -0.070900
C       5.736200    4.639800    0.537800
H       6.804200    4.637400    0.333800
C       5.184200    5.593500    1.404100
H       5.829300    6.326900    1.879600
C       3.810400    5.614100    1.643300
H       3.386300    6.368100    2.300900
C       2.969400    4.674100    1.030300
H       1.898700    4.698600    1.212900
C       4.467900    2.904400   -2.332600
C       3.086800    2.909500   -2.071800
C       2.179600    3.160100   -3.095300
H       1.111500    3.185700   -2.889600
C       2.656600    3.397700   -4.393300
H       1.955000    3.604100   -5.197000
C       4.026800    3.382800   -4.652400
H       4.390600    3.569900   -5.658700
C       4.941200    3.136700   -3.618000
H       6.009100    3.131700   -3.820400
C       3.058400   -2.497900    0.519500
H       1.985400   -2.549500    0.715300
C       5.610000   -2.403400    0.059000
H       6.679800   -2.348300   -0.144900
C       3.897500   -3.056100    1.673700
C       5.279300   -2.992900    1.428200
C       6.184700   -3.483100    2.362100
H       7.253600   -3.439300    2.168000
C       5.704900   -4.054600    3.548600
H       6.405900   -4.445200    4.280800
C       4.332600   -4.141000    3.781800
H       3.966400   -4.606300    4.693000
C       3.420300   -3.643200    2.839900
H       2.351800   -3.723500    3.018900
C       3.473100   -3.316700   -0.710900
C       4.855500   -3.265700   -0.958100
C       5.405000   -3.958800   -2.029000
H       6.474400   -3.919300   -2.220100
C       4.564100   -4.713500   -2.859900
H       4.987000   -5.261000   -3.697600
C       3.192800   -4.766500   -2.613300
H       2.544300   -5.352800   -3.258000
C       2.638400   -4.066800   -1.530900
H       1.568800   -4.107900   -1.348100
C      -2.796900    0.125800    0.329300
C      -3.477100    1.304100   -0.025900
C      -4.862000    1.274900   -0.246900
C      -5.587200    0.087700   -0.126900
C      -4.907900   -1.080400    0.223900
C      -3.520700   -1.074300    0.436900
C      -7.334000   -0.204600   -1.692300
H      -8.425500   -0.188400   -1.709000
H      -6.944400    0.555600   -2.381600
H      -6.975500   -1.190400   -2.014600
C      -2.877400    2.694500   -0.292200
H      -1.798400    2.737400   -0.129800
C      -5.440200    2.618900   -0.682200
H      -6.518700    2.573900   -0.835800
C      -3.645700    3.690500    0.583300
C      -5.034100    3.636700    0.382300
C      -5.882200    4.488000    1.080400
H      -6.957100    4.443000    0.924700
C      -5.334900    5.414500    1.978000
H      -5.990200    6.086400    2.525000
C      -3.953700    5.488200    2.157600
H      -3.534700    6.224200    2.838500
C      -3.100100    4.624900    1.455900
H      -2.024300    4.691700    1.590100
C      -3.270700    3.045900   -1.732400
C      -4.660600    3.005900   -1.943300
C      -5.190300    3.316300   -3.189600
H      -6.265300    3.296300   -3.351700
C      -4.325800    3.673000   -4.235300
H      -4.734800    3.922600   -5.210200
C      -2.948600    3.722900   -4.024400
H      -2.286100    4.017400   -4.833700
C      -2.414300    3.410300   -2.765000
H      -1.341500    3.472900   -2.593800
C      -5.538200   -2.466500    0.338900
H      -6.618500   -2.442000    0.192600
C      -2.969900   -2.484500    0.700900
H      -1.889000   -2.504300    0.854000
C      -5.136900   -3.021200    1.704500
C      -3.746100   -3.049000    1.894900
C      -3.208100   -3.603800    3.050300
H      -2.131700   -3.656400    3.186900
C      -4.070200   -4.104900    4.036200
H      -3.657500   -4.545200    4.939900
C      -5.452600   -4.052200    3.857700
H      -6.114500   -4.442600    4.625400
C      -5.993200   -3.512900    2.682700
H      -7.069700   -3.489000    2.534000
C      -4.802200   -3.328300   -0.691900
C      -3.408600   -3.330200   -0.502400
C      -2.584800   -4.064900   -1.346700
H      -1.507500   -4.069000   -1.208400
C      -3.160000   -4.804000   -2.391900
H      -2.519100   -5.382400   -3.051100
C      -4.541600   -4.804600   -2.578100
H      -4.981300   -5.386300   -3.383500
C      -5.371900   -4.062600   -1.724400
H      -6.450300   -4.072400   -1.864200
C      -1.671300   -0.487100   -2.801600
H      -2.110400   -1.262800   -2.172400
H      -1.968700   -0.672600   -3.830500
H      -1.975600    0.532500   -2.551000

43
5_21_ts, E=-4007.791363 a.u.
Pd     -0.135200   -0.154600   -1.524000
C       1.152700   -0.618900   -3.133800
C      -0.088700   -0.784300   -3.810600
H       1.664600   -1.508300   -2.771100
H      -0.261400   -0.095700   -4.629500
H      -0.507800   -1.779300   -3.924200
C       2.024200    0.503400   -3.653300
O       1.516800    1.513000   -4.114100
C       3.522300    0.256300   -3.652200
H       3.880800    0.481700   -2.637200
H       3.708500   -0.816100   -3.794500
C       4.275500    1.094400   -4.685800
H       4.089200    2.159200   -4.535200
H       5.352100    0.913600   -4.606700
H       3.961100    0.836500   -5.702900
O       6.831800    0.021900   -0.249500
O      -7.063900    0.210500   -0.758700
N       1.206100   -0.116600    0.211800
N      -1.523700   -0.028300    0.219300
C       0.586900   -0.123100    1.343900
C      -0.913100   -0.104900    1.347200
C       1.147400   -0.165800    2.761100
H       2.237100   -0.166400    2.772700
C      -1.484400   -0.163600    2.755600
H      -2.574600   -0.163100    2.753700
C       0.530800    1.015800    3.514500
C      -0.875100    1.023200    3.502500
C      -1.584800    1.982100    4.218800
H      -2.670400    1.988600    4.207700
C      -0.877700    2.927800    4.970700
H      -1.421800    3.669400    5.548300
C       0.518200    2.910300    4.997200
H       1.058000    3.637900    5.596100
C       1.231900    1.955100    4.263700
H       2.316700    1.944900    4.287000
C       0.531300   -1.415200    3.397900
C      -0.875000   -1.410900    3.399400
C      -1.582500   -2.424100    4.039000
H      -2.667800   -2.415400    4.051700
C      -0.874500   -3.446700    4.681500
H      -1.417600   -4.232900    5.197800
C       0.522000   -3.452200    4.677600
H       1.062100   -4.243100    5.189800
C       1.234500   -2.434700    4.032400
H       2.319800   -2.435700    4.038900
C       2.649600   -0.084200    0.152800
C       3.331100    1.148100    0.138000
C       4.731000    1.170700    0.023400
C       5.463400   -0.012200   -0.096400
C       4.777000   -1.227700   -0.123600
C       3.381000   -1.277000    0.009200
C       7.565800   -0.037000    0.979200
H       8.622500   -0.001400    0.707500
H       7.323800    0.815100    1.627400
H       7.356300   -0.967400    1.522600
C       5.324600    2.574900   -0.020200
H       6.410600    2.560100   -0.116200
C       2.738800    2.566400    0.184100
H       1.650500    2.577600    0.271300
C       3.431100    3.313400    1.333000
C       4.832800    3.297800    1.232700
C       5.616000    3.964400    2.167200
H       6.700000    3.956400    2.083200
C       4.992500    4.673800    3.203300
H       5.597000    5.204500    3.933300
C       3.601300    4.722200    3.281700
H       3.122800    5.298500    4.069000
C       2.813000    4.042500    2.341200
H       1.729800    4.093900    2.399400
C       4.635800    3.294700   -1.184000
C       3.234500    3.284300   -1.079100
C       2.455100    3.945900   -2.019100
H       1.371000    3.943100   -1.939400
C       3.082100    4.626300   -3.072300
H       2.478700    5.144700   -3.811400
C       4.472800    4.639100   -3.174200
H       4.951900    5.173600   -3.989600
C       5.259500    3.966800   -2.227500
H       6.343800    3.981900   -2.303500
C       2.847300   -2.719800   -0.057300
H       1.764000   -2.784900    0.064000
C       5.422700   -2.592300   -0.340100
H       6.503300   -2.520900   -0.467000
C       3.608500   -3.534500    0.997100
C       5.003400   -3.458400    0.847400
C       5.844400   -4.166800    1.697200
H       6.923500   -4.111900    1.575800
C       5.285900   -4.972800    2.699100
H       5.936000   -5.534600    3.363600
C       3.901100   -5.072000    2.830000
H       3.474200   -5.717500    3.592700
C       3.053900   -4.353600    1.973300
H       1.975700   -4.442900    2.071000
C       3.327500   -3.289600   -1.397400
C       4.721100   -3.201900   -1.557300
C       5.327600   -3.681300   -2.712000
H       6.405200   -3.612500   -2.836600
C       4.536600   -4.268200   -3.710700
H       5.005200   -4.648800   -4.613700
C       3.157100   -4.382000   -3.540900
H       2.553600   -4.858800   -4.308300
C       2.545700   -3.893600   -2.376400
H       1.472000   -4.002200   -2.234400
C      -2.955200    0.020000    0.110000
C      -3.596700    1.261700   -0.030400
C      -4.970700    1.318300   -0.306300
C      -5.717500    0.150200   -0.474900
C      -5.075100   -1.082800   -0.339900
C      -3.704600   -1.159900   -0.047900
C      -7.375800    0.269000   -2.155800
H      -8.464200    0.319400   -2.224700
H      -6.935500    1.157300   -2.625900
H      -7.014900   -0.624400   -2.681400
C      -2.955000    2.656700    0.015300
H      -1.882800    2.631600    0.219900
C      -5.501100    2.741000   -0.470400
H      -6.573500    2.762200   -0.666800
C      -3.735300    3.467200    1.055200
C      -5.115200    3.499700    0.798500
C      -5.971900    4.206500    1.634000
H      -7.040200    4.229500    1.434600
C      -5.441200    4.899400    2.730400
H      -6.103200    5.458200    3.385900
C      -4.067800    4.886200    2.973400
H      -3.661200    5.441700    3.814100
C      -3.205600    4.168400    2.132200
H      -2.135400    4.166700    2.319300
C      -3.281800    3.305300   -1.335400
C      -4.662500    3.355900   -1.596100
C      -5.134100    3.925800   -2.772300
H      -6.202100    3.976600   -2.970600
C      -4.218500    4.447600   -3.698200
H      -4.580900    4.897200   -4.618200
C      -2.849400    4.399300   -3.439400
H      -2.145600    4.810700   -4.157300
C      -2.373900    3.827900   -2.249400
H      -1.305900    3.803000   -2.043900
C      -5.728700   -2.443500   -0.565600
H      -6.794300   -2.358600   -0.780800
C      -3.195000   -2.611300   -0.037400
H      -2.129000   -2.693100    0.185300
C      -5.438800   -3.282200    0.677600
C      -4.066700   -3.389200    0.954700
C      -3.623900   -4.197500    1.995400
H      -2.561400   -4.314300    2.188200
C      -4.563700   -4.870800    2.789000
H      -4.225300   -5.507100    3.602200
C      -5.928200   -4.737300    2.532600
H      -6.650800   -5.261400    3.151600
C      -6.372300   -3.944500    1.466000
H      -7.434200   -3.857900    1.250900
C      -4.928300   -3.094900   -1.699300
C      -3.554600   -3.186300   -1.413200
C      -2.685300   -3.781500   -2.320400
H      -1.627300   -3.878900   -2.084800
C      -3.189600   -4.276300   -3.532600
H      -2.519200   -4.752000   -4.243200
C      -4.550300   -4.174700   -3.821200
H      -4.936300   -4.564500   -4.758700
C      -5.428200   -3.584900   -2.899900
H      -6.491400   -3.524500   -3.119600
C      -1.867900   -0.048400   -2.912900
H      -2.453300   -0.737100   -2.308200
H      -2.163200   -0.162700   -3.950700
H      -1.982800    1.003900   -2.640300

44
7_12_ts, E=-4337.829400 a.u.
Pd      0.012500   -0.625900   -0.938700
C       0.268100   -2.116400   -2.815800
C       1.399700   -1.546000   -2.148900
H       0.071300   -1.743200   -3.818400
H       1.980700   -2.185300   -1.485300
H       1.959000   -0.762800   -2.659300
O      -0.022600   -4.053800   -1.461700
C       0.036300   -3.608500   -2.599300
C      -0.707800   -6.451800   -3.471100
H      -1.733100   -6.331500   -3.103400
H      -0.718900   -7.218700   -4.254500
H      -0.098500   -6.823700   -2.640700
C       1.758500   -4.991600   -4.734400
H       1.818000   -5.718900   -5.553300
H       2.154600   -4.040800   -5.109700
H       2.421100   -5.337700   -3.932900
C      -1.131900   -4.088200   -5.474500
H      -2.160300   -3.937000   -5.125100
H      -0.754200   -3.128600   -5.847700
H      -1.180200   -4.769400   -6.333100
Si     -0.025000   -4.827400   -4.128900
O       6.916200    0.093300   -0.470200
O      -6.963100    0.100100   -0.214100
N       1.351000    0.369500    0.409200
N      -1.376800    0.417400    0.475600
C       0.767500    1.024000    1.353000
C      -0.734900    1.049600    1.392400
C       1.378100    1.835700    2.485300
H       2.467800    1.820800    2.459400
C      -1.253700    1.878400    2.560400
H      -2.343300    1.898900    2.594500
C       0.783700    3.239400    2.353900
C      -0.621800    3.262700    2.398600
C      -1.307400    4.473500    2.383400
H      -2.392000    4.494500    2.422200
C      -0.577600    5.667000    2.329200
H      -1.103500    6.617400    2.334500
C       0.817800    5.643400    2.279400
H       1.374900    6.575100    2.244700
C       1.508000    4.425700    2.286400
H       2.593000    4.409300    2.250700
C       0.790700    1.248100    3.770600
C      -0.614600    1.271300    3.810800
C      -1.294800    0.848800    4.949200
H      -2.379500    0.870000    4.983500
C      -0.559600    0.406000    6.054800
H      -1.080800    0.088900    6.953400
C       0.836300    0.382300    6.014500
H       1.397600    0.047000    6.881800
C       1.520900    0.801500    4.868000
H       2.605900    0.786600    4.840100
C       2.786100    0.339600    0.262600
C       3.412900    1.258800   -0.595700
C       4.793700    1.175600   -0.825500
C       5.566900    0.189900   -0.209100
C       4.932500   -0.746300    0.609300
C       3.549400   -0.686500    0.843300
C       7.745600    0.830300    0.434900
H       8.775500    0.665100    0.112400
H       7.516500    1.903300    0.399200
H       7.621600    0.474800    1.466000
C       5.302700    2.172500   -1.864000
H       6.375000    2.076500   -2.037100
C       2.750200    2.357300   -1.441800
H       1.675600    2.444800   -1.270500
C       3.500700    3.662900   -1.158800
C       4.884000    3.559600   -1.380800
C       5.712000    4.660900   -1.197200
H       6.781600    4.581300   -1.375400
C       5.150700    5.881500   -0.797700
H       5.790200    6.748400   -0.657300
C       3.774900    5.990200   -0.596900
H       3.343600    6.944100   -0.305800
C       2.941100    4.877600   -0.780200
H       1.868900    4.968400   -0.630800
C       4.471700    1.902400   -3.122700
C       3.088500    2.005500   -2.895700
C       2.189600    1.815600   -3.939300
H       1.119800    1.916600   -3.769000
C       2.677000    1.509700   -5.218900
H       1.981600    1.369600   -6.042100
C       4.049400    1.398300   -5.440400
H       4.421300    1.164200   -6.433900
C       4.955400    1.596800   -4.388700
H       6.025100    1.516300   -4.564200
C       3.052700   -1.877200    1.678500
H       1.978500   -1.850100    1.872300
C       5.607200   -1.965300    1.232600
H       6.678200   -1.992500    1.029600
C       3.885600   -1.906400    2.964500
C       5.268900   -1.941700    2.721600
C       6.169500   -1.998800    3.778900
H       7.239600   -2.032300    3.589200
C       5.683400   -2.034000    5.093000
H       6.380600   -2.084400    5.924600
C       4.309800   -2.024900    5.334400
H       3.938900   -2.075800    6.354500
C       3.402400   -1.964200    4.266600
H       2.332900   -1.969700    4.457500
C       3.479100   -3.128100    0.897700
C       4.863100   -3.174500    0.657400
C       5.423400   -4.246000   -0.026400
H       6.493800   -4.281500   -0.212100
C       4.592400   -5.285400   -0.469400
H       5.024500   -6.130100   -0.998700
C       3.220000   -5.242100   -0.226300
H       2.580200   -6.053200   -0.562900
C       2.654100   -4.158500    0.462600
H       1.583800   -4.128200    0.642800
C      -2.810900    0.395400    0.389600
C      -3.481600    1.323900   -0.426500
C      -4.866400    1.215500   -0.621600
C      -5.601500    0.191300   -0.021400
C      -4.931800   -0.730900    0.784600
C      -3.544300   -0.648200    0.980300
C      -7.351900   -0.710700   -1.328800
H      -8.443400   -0.694500   -1.353700
H      -6.956800   -0.308400   -2.270500
H      -7.001600   -1.744100   -1.211800
C      -2.870500    2.473200   -1.244800
H      -1.791300    2.572100   -1.110700
C      -5.433400    2.261100   -1.578300
H      -6.512200    2.164200   -1.703300
C      -3.630900    3.748900   -0.866400
C      -5.019600    3.626500   -1.032300
C      -5.861000    4.697400   -0.755200
H      -6.936100    4.599500   -0.882200
C      -5.306400    5.909400   -0.322500
H      -5.956300    6.752800   -0.107400
C      -3.924700    6.040800   -0.184000
H      -3.499900    6.990200    0.130700
C      -3.078100    4.957400   -0.459400
H      -2.001900    5.065900   -0.359700
C      -3.260200    2.196000   -2.702100
C      -4.650200    2.082900   -2.883000
C      -5.176800    1.851000   -4.147600
H      -6.251900    1.773800   -4.290800
C      -4.308900    1.733400   -5.243400
H      -4.715300    1.557900   -6.235400
C      -2.931400    1.854900   -5.066600
H      -2.265900    1.779800   -5.922200
C      -2.400300    2.090200   -3.789200
H      -1.327000    2.207700   -3.655000
C      -5.574600   -1.938700    1.462200
H      -6.654900   -1.966900    1.316600
C      -3.006000   -1.828100    1.804700
H      -1.925000   -1.792500    1.954400
C      -5.176100   -1.882900    2.935800
C      -3.785200   -1.842600    3.123500
C      -3.250200   -1.877600    4.406100
H      -2.174000   -1.879500    4.554300
C      -4.115000   -1.920200    5.509200
H      -3.704600   -1.953300    6.514800
C      -5.497200   -1.932400    5.321900
H      -6.161300   -1.965600    6.180900
C      -6.034900   -1.919900    4.027900
H      -7.111400   -1.949400    3.880300
C      -4.848600   -3.156300    0.882000
C      -3.454800   -3.091800    1.057600
C      -2.639300   -4.116900    0.593600
H      -1.561700   -4.071500    0.720000
C      -3.223400   -5.216300   -0.054000
H      -2.589000   -6.020300   -0.416100
C      -4.605300   -5.282100   -0.225200
H      -5.051900   -6.140800   -0.719000
C      -5.427200   -4.246600    0.244400
H      -6.506000   -4.303500    0.119700
C      -1.639200   -1.475700   -2.197000
H      -2.083200   -1.903700   -1.297200
H      -1.918500   -2.101100   -3.041500
H      -1.956100   -0.453800   -2.421400

45
7_21_ts, E=-4337.820373 a.u.
Pd      0.164100    0.037500   -1.367600
C      -1.264100    0.163100   -2.899900
C      -0.095600    0.452400   -3.673000
H      -1.903700    1.005100   -2.634200
H       0.142900   -0.247500   -4.466700
H       0.139400    1.489100   -3.896200
C      -1.948600   -1.132000   -3.280500
O      -1.427700   -2.212100   -3.025500
C      -3.754300   -2.717700   -5.210100
H      -3.911500   -3.480700   -4.442100
H      -4.620000   -2.725800   -5.883600
H      -2.872300   -3.003600   -5.794300
C      -5.032800   -0.494500   -3.404000
H      -5.259100   -1.223600   -2.619800
H      -4.884300    0.483700   -2.933100
H      -5.915300   -0.416200   -4.051800
C      -3.164000    0.294100   -5.744700
H      -3.041400    1.291600   -5.307000
H      -2.260200    0.058000   -6.319600
H      -3.994500    0.351300   -6.459500
Si     -3.538500   -1.019400   -4.430100
O      -6.686400    0.680100    0.319000
O       7.102400   -0.727500   -0.952800
N      -1.065200    0.142400    0.451800
N       1.660300    0.020700    0.291400
C      -0.374000    0.225300    1.538300
C       1.123100    0.150600    1.450400
C      -0.836900    0.417200    2.979300
H      -1.922200    0.479500    3.057800
C       1.784800    0.259000    2.815100
H       2.871200    0.197400    2.747100
C      -0.234300   -0.736100    3.788400
C       1.163900   -0.834300    3.681900
C       1.867100   -1.783400    4.417700
H       2.946500   -1.861400    4.329400
C       1.164200   -2.622100    5.290200
H       1.704600   -3.355200    5.881900
C      -0.221000   -2.504700    5.420300
H      -0.755700   -3.143700    6.117100
C      -0.929500   -1.561500    4.666200
H      -2.005100   -1.471900    4.772700
C      -0.116300    1.672900    3.476500
C       1.285200    1.582400    3.402100
C       2.085100    2.592600    3.926800
H       3.167000    2.516700    3.884900
C       1.475100    3.701000    4.526600
H       2.091500    4.486200    4.954800
C       0.083400    3.795000    4.591900
H      -0.380200    4.654400    5.067200
C      -0.722200    2.779500    4.063800
H      -1.803800    2.849700    4.124100
C      -2.505800    0.257700    0.469100
C      -3.339300   -0.863300    0.652800
C      -4.734900   -0.701000    0.622200
C      -5.316600    0.545300    0.383600
C      -4.484100    1.641400    0.154200
C      -3.089100    1.511000    0.205600
C      -7.306500    1.008300    1.567600
H      -8.377300    1.084000    1.368300
H      -7.126400    0.227600    2.317800
H      -6.935800    1.965600    1.956100
C      -5.514200   -1.994200    0.825900
H      -6.592300   -1.834300    0.793300
C      -2.942500   -2.333500    0.873000
H      -1.862200   -2.490700    0.894300
C      -3.637600   -2.809300    2.158300
C      -5.027200   -2.598900    2.142200
C      -5.818600   -3.014900    3.205800
H      -6.894100   -2.856200    3.186800
C      -5.220200   -3.672800    4.289700
H      -5.832500   -4.008300    5.121900
C      -3.849200   -3.925200    4.285600
H      -3.395700   -4.466900    5.111300
C      -3.051600   -3.497400    3.213500
H      -1.987000   -3.711100    3.207100
C      -5.026800   -2.971100   -0.247400
C      -3.633600   -3.153200   -0.226800
C      -3.035000   -4.080900   -1.069300
H      -1.959600   -4.230600   -1.052000
C      -3.837000   -4.830200   -1.942100
H      -3.375500   -5.564400   -2.596400
C      -5.219000   -4.642400   -1.969700
H      -5.833900   -5.231700   -2.644200
C      -5.822700   -3.705000   -1.119000
H      -6.901500   -3.570400   -1.126000
C      -2.376300    2.846400   -0.073800
H      -1.288200    2.774200   -0.021300
C      -4.958900    3.047100   -0.201000
H      -6.045700    3.112400   -0.260100
C      -2.947200    3.877400    0.908600
C      -4.346800    3.981900    0.842300
C      -5.025200    4.895000    1.640500
H      -6.107600    4.979700    1.582900
C      -4.296300    5.722300    2.506400
H      -4.818200    6.443100    3.129500
C      -2.905500    5.635800    2.555700
H      -2.344700    6.294100    3.213600
C      -2.222600    4.711500    1.751400
H      -1.138400    4.653400    1.787300
C      -2.869400    3.311500   -1.448600
C      -4.270400    3.404400   -1.521400
C      -4.886900    3.828500   -2.692600
H      -5.969900    3.902100   -2.748600
C      -4.096600    4.177200   -3.797800
H      -4.572000    4.517100   -4.713400
C      -2.705500    4.108400   -3.719500
H      -2.099300    4.403700   -4.571500
C      -2.084800    3.674500   -2.538000
H      -0.999200    3.639300   -2.469200
C       3.075200   -0.136000    0.100300
C       3.595800   -1.434100   -0.030500
C       4.943000   -1.627200   -0.366300
C       5.781500   -0.537300   -0.610700
C       5.257700    0.752300   -0.494100
C       3.915400    0.965500   -0.140800
C       7.338700   -0.866700   -2.358800
H       8.413500   -1.019100   -2.475200
H       6.797900   -1.727900   -2.771000
H       7.034000    0.035600   -2.904400
C       2.827400   -2.758900    0.080700
H       1.772200   -2.627000    0.326400
C       5.330000   -3.099100   -0.506700
H       6.386100   -3.228000   -0.746100
C       3.572000   -3.611100    1.112200
C       4.930100   -3.783100    0.799700
C       5.752500   -4.542500    1.623400
H       6.803900   -4.674200    1.380900
C       5.208700   -5.144900    2.765900
H       5.843500   -5.743800    3.412800
C       3.855800   -4.988700    3.067800
H       3.437400   -5.472000    3.946500
C       3.028500   -4.218500    2.238100
H       1.973700   -4.103500    2.472600
C       3.031700   -3.463400   -1.266400
C       4.388600   -3.658700   -1.578700
C       4.753000   -4.296600   -2.758100
H       5.801700   -4.459500   -2.995600
C       3.752600   -4.738400   -3.636600
H       4.030400   -5.241700   -4.558400
C       2.407200   -4.538100   -3.330200
H       1.636700   -4.883700   -4.013600
C       2.038000   -3.897700   -2.137100
H       0.986900   -3.741100   -1.906000
C       6.018900    2.038100   -0.803900
H       7.060300    1.847900   -1.065000
C       3.540300    2.457600   -0.164600
H       2.498500    2.644500    0.105200
C       5.869000    2.945300    0.415400
C       4.528000    3.190400    0.750600
C       4.213900    4.082800    1.769200
H       3.177500    4.309400    2.002100
C       5.249600    4.698400    2.486600
H       5.011900    5.399000    3.282500
C       6.581700    4.425500    2.176000
H       7.379200    4.905300    2.736200
C       6.897400    3.550200    1.128400
H       7.934800    3.356300    0.868400
C       5.224800    2.719600   -1.924200
C       3.880800    2.947700   -1.578100
C       3.025300    3.588800   -2.466500
H       1.993300    3.791700   -2.187100
C       3.511400    3.991600   -3.719600
H       2.851600    4.501000   -4.416600
C       4.840800    3.754600   -4.066900
H       5.213400    4.073900   -5.036100
C       5.706600    3.118600   -3.164900
H       6.747700    2.952400   -3.431000
C       1.800600   -0.010000   -2.882000
H       2.371300    0.669600   -2.252400
H       2.050000    0.217800   -3.913600
H       1.990900   -1.068000   -2.690000

46
8_12_ts, E=-4086.422823 a.u.
Pd      0.014200    0.633700   -0.973100
C      -0.112400    2.151500   -2.844500
C      -1.286900    1.661600   -2.194200
H       0.081400    1.760000   -3.840300
H      -1.829900    2.339100   -1.536400
H      -1.887500    0.916900   -2.714700
O       0.186000    4.116100   -1.521300
C       0.238300    3.619100   -2.629500
C       0.597400    4.398900   -3.881000
H       1.398100    3.856900   -4.409000
H      -0.269400    4.343800   -4.559600
C       0.997300    5.853000   -3.623200
H       1.861400    5.870800   -2.946500
H       0.183700    6.358000   -3.088200
C       1.327700    6.615100   -4.913300
H       2.139900    6.099300   -5.445200
H       0.458200    6.588500   -5.585200
C       1.729600    8.070900   -4.655300
H       2.618400    8.129800   -4.015400
H       1.958400    8.590400   -5.591900
H       0.923800    8.622200   -4.156200
O      -6.930000    0.255100   -0.687200
O       6.914800   -0.369700   -0.102900
N      -1.409200   -0.312800    0.320700
N       1.308400   -0.506100    0.452400
C      -0.885100   -1.021200    1.260700
C       0.612300   -1.123200    1.339100
C      -1.565700   -1.828400    2.355600
H      -2.652200   -1.760400    2.300300
C       1.058200   -1.999300    2.502100
H       2.144300   -2.072800    2.565100
C      -1.034900   -3.255600    2.206700
C       0.366000   -3.347600    2.290200
C       0.993500   -4.589500    2.264800
H       2.074400   -4.663400    2.334300
C       0.209900   -5.744800    2.160300
H       0.689400   -6.719300    2.157400
C      -1.180800   -5.652800    2.071500
H      -1.780200   -6.555400    1.998000
C      -1.812400   -4.403800    2.089400
H      -2.893800   -4.334300    2.023400
C      -0.987700   -1.298100    3.669900
C       0.413400   -1.389200    3.747900
C       1.080400   -1.023300    4.913300
H       2.161600   -1.096800    4.976500
C       0.335900   -0.569600    6.008200
H       0.845800   -0.296600    6.927500
C      -1.055700   -0.478900    5.930600
H      -1.624800   -0.135600    6.789600
C      -1.726700   -0.840400    4.756700
H      -2.808600   -0.772700    4.699800
C      -2.837000   -0.208700    0.138800
C      -3.484700   -1.075400   -0.757700
C      -4.853500   -0.919300   -1.019000
C      -5.594200    0.086800   -0.395400
C      -4.936900    0.970700    0.462200
C      -3.564400    0.838600    0.727200
C      -7.817200   -0.460200    0.179600
H      -8.829200   -0.237100   -0.164000
H      -7.639900   -1.542200    0.124100
H      -7.702500   -0.134500    1.221600
C      -5.382400   -1.863300   -2.096400
H      -6.443800   -1.710300   -2.293800
C      -2.853900   -2.183700   -1.615500
H      -1.789700   -2.328600   -1.420000
C      -3.673900   -3.457600   -1.385900
C      -5.044200   -3.281000   -1.640100
C      -5.928900   -4.344700   -1.506700
H      -6.988300   -4.208600   -1.709800
C      -5.438100   -5.601000   -1.125100
H      -6.122100   -6.438800   -1.023900
C      -4.075000   -5.781900   -0.892200
H      -3.698200   -6.762800   -0.615300
C      -3.183900   -4.707100   -1.024900
H      -2.121600   -4.854000   -0.850500
C      -4.506200   -1.601700   -3.326100
C      -3.136100   -1.778300   -3.067200
C      -2.201400   -1.604400   -4.081900
H      -1.142600   -1.761800   -3.887200
C      -2.639200   -1.240700   -5.364300
H      -1.916300   -1.112100   -6.165400
C      -3.998200   -1.056500   -5.617200
H      -4.331800   -0.777500   -6.612600
C      -4.940600   -1.238900   -4.594900
H      -6.000000   -1.101100   -4.795200
C      -3.031400    1.985000    1.600800
H      -1.964800    1.901500    1.819200
C      -5.567000    2.207300    1.097900
H      -6.630200    2.291300    0.870700
C      -3.892800    2.027900    2.867300
C      -5.266500    2.135500    2.593300
C      -6.188400    2.214400    3.630500
H      -7.250800    2.303900    3.416900
C      -5.733100    2.198700    4.956000
H      -6.447000    2.265800    5.772000
C      -4.367800    2.117800    5.228800
H      -4.019700    2.129800    6.258100
C      -3.438900    2.035200    4.181200
H      -2.375300    1.985100    4.396800
C      -3.377300    3.270200    0.836200
C      -4.751200    3.389900    0.565900
C      -5.241100    4.498900   -0.111900
H      -6.303800    4.591400   -0.321000
C      -4.348400    5.500300   -0.521500
H      -4.724600    6.372100   -1.049400
C      -2.985600    5.383000   -0.251200
H      -2.296800    6.160300   -0.569300
C      -2.491600    4.263000    0.434400
H      -1.428300    4.175500    0.636500
C       2.743700   -0.540900    0.406300
C       3.401800   -1.478400   -0.409400
C       4.793500   -1.411800   -0.571900
C       5.547600   -0.421000    0.060300
C       4.890300    0.508700    0.868200
C       3.497100    0.466600    1.033000
C       7.352200    0.445400   -1.196200
H       8.442900    0.395100   -1.199000
H       6.964500    0.070400   -2.152200
H       7.032200    1.487500   -1.069800
C       2.772500   -2.595100   -1.258400
H       1.687900   -2.661300   -1.148800
C       5.347700   -2.460300   -1.532900
H       6.431600   -2.396300   -1.633400
C       3.483500   -3.899900   -0.883200
C       4.878800   -3.819700   -1.017100
C       5.679400   -4.920900   -0.738100
H       6.759600   -4.855800   -0.840300
C       5.077200   -6.120600   -0.336000
H       5.695100   -6.987400   -0.119700
C       3.689300   -6.209800   -0.229900
H       3.227800   -7.149700    0.060800
C       2.883700   -5.096100   -0.507100
H       1.802600   -5.171600   -0.433700
C       3.202700   -2.309500   -2.702500
C       4.599400   -2.237800   -2.851300
C       5.160800   -2.004000   -4.100500
H       6.240700   -1.958700   -4.219300
C       4.321400   -1.843200   -5.213000
H       4.755000   -1.666300   -6.193200
C       2.937200   -1.924400   -5.068200
H       2.293600   -1.816700   -5.937000
C       2.370800   -2.161500   -3.806400
H       1.291700   -2.248800   -3.697700
C       5.554800    1.685000    1.580000
H       6.638300    1.683000    1.456700
C       2.977500    1.647000    1.868500
H       1.893100    1.641700    1.996000
C       5.124300    1.614500    3.043900
C       3.729300    1.612500    3.202700
C       3.168900    1.637200    4.474600
H       2.090300    1.668200    4.601000
C       4.011400    1.631700    5.595500
H       3.581300    1.656400    6.593200
C       5.396900    1.606600    5.436500
H       6.043700    1.602600    6.309300
C       5.960900    1.603900    4.153700
H       7.040700    1.603800    4.028600
C       4.877600    2.934100    1.007300
C       3.479100    2.909300    1.154100
C       2.704200    3.966100    0.691700
H       1.623300    3.952200    0.798200
C       3.333600    5.058500    0.075200
H       2.730800    5.887100   -0.284800
C       4.720200    5.085000   -0.067100
H       5.202200    5.937900   -0.536800
C       5.501200    4.017300    0.400600
H       6.583400    4.043900    0.298100
C       1.744600    1.402100   -2.175900
H       2.182000    1.816200   -1.266200
H       2.082000    1.998600   -3.019600
H       2.013200    0.362400   -2.380800

47
8_21_ts, E=-4086.417818 a.u.
Pd      0.177200    0.105900   -1.439000
C      -1.209300    0.541200   -2.973700
C      -0.019100    0.606800   -3.750900
H      -1.649800    1.473300   -2.624500
H       0.059800   -0.139400   -4.533100
H       0.431800    1.571900   -3.959800
C      -2.173000   -0.561800   -3.356800
O      -1.752800   -1.615100   -3.807700
C      -3.649400   -0.237900   -3.233400
H      -3.916700   -0.364500   -2.173500
H      -3.798100    0.830900   -3.440400
C      -4.555100   -1.099800   -4.117400
H      -4.372400   -2.156300   -3.897900
H      -4.276700   -0.951800   -5.170000
C      -6.041600   -0.771300   -3.927000
H      -6.315200   -0.924600   -2.873400
H      -6.211300    0.295600   -4.132300
C      -6.954600   -1.615700   -4.821900
H      -6.829600   -2.685400   -4.614900
H      -8.009900   -1.365500   -4.665100
H      -6.728500   -1.456200   -5.883200
O      -6.676100    0.109700    0.362400
O       7.130100   -0.386600   -1.185600
N      -1.030900    0.194300    0.393000
N       1.689400    0.032000    0.202700
C      -0.327300    0.244500    1.473600
C       1.167900    0.189100    1.366300
C      -0.778000    0.374300    2.924300
H      -1.863500    0.401100    3.016900
C       1.845200    0.311400    2.722700
H       2.931900    0.285200    2.639500
C      -0.129000   -0.779500    3.693200
C       1.271700   -0.819000    3.578000
C       2.015300   -1.753100    4.292700
H       3.096800   -1.784100    4.202600
C       1.349100   -2.640600    5.146000
H       1.921200   -3.361500    5.722800
C      -0.040500   -2.591300    5.273400
H      -0.547300   -3.273600    5.949400
C      -0.789400   -1.661700    4.542100
H      -1.869100   -1.626500    4.644000
C      -0.091700    1.641300    3.444000
C       1.310200    1.605200    3.339800
C       2.083300    2.635100    3.867100
H       3.166000    2.602500    3.798200
C       1.445600    3.706500    4.503700
H       2.041100    4.506900    4.933100
C       0.053300    3.743000    4.605400
H      -0.431200    4.572100    5.112800
C      -0.725200    2.708700    4.073000
H      -1.806500    2.734300    4.161900
C      -2.475000    0.181800    0.447100
C      -3.167400   -1.040700    0.544700
C      -4.572000   -1.050600    0.541300
C      -5.300000    0.134600    0.418900
C      -4.606600    1.338900    0.283100
C      -3.204000    1.376300    0.305100
C      -7.324100    0.231300    1.634100
H      -8.397200    0.195200    1.436700
H      -7.045100   -0.593400    2.302400
H      -7.070600    1.182800    2.119100
C      -5.180400   -2.447400    0.612100
H      -6.270500   -2.422900    0.602800
C      -2.586900   -2.463200    0.608600
H      -1.495300   -2.485200    0.608800
C      -3.191200   -3.147200    1.842900
C      -4.596200   -3.118200    1.854200
C      -5.307600   -3.730300    2.879000
H      -6.394800   -3.712400    2.881600
C      -4.609200   -4.398200    3.894700
H      -5.157800   -4.886400    4.695100
C      -3.216700   -4.459800    3.864700
H      -2.681500   -5.003800    4.638300
C      -2.500400   -3.834800    2.833000
H      -1.416400   -3.896100    2.807600
C      -4.594700   -3.228400   -0.568200
C      -3.189600   -3.230200   -0.577000
C      -2.494900   -3.941000   -1.547100
H      -1.407900   -3.946900   -1.555900
C      -3.210700   -4.658100   -2.515700
H      -2.673600   -5.213600   -3.278600
C      -4.605100   -4.660500   -2.503400
H      -5.153000   -5.225800   -3.252000
C      -5.306800   -3.939500   -1.525900
H      -6.393700   -3.947800   -1.511000
C      -2.663800    2.807100    0.125800
H      -1.573700    2.863700    0.159200
C      -5.254600    2.699600    0.050600
H      -6.342500    2.636400    0.011600
C      -3.332700    3.682600    1.194000
C      -4.735700    3.616900    1.157400
C      -5.501100    4.377300    2.033500
H      -6.586800    4.330100    1.999600
C      -4.858700    5.225000    2.946600
H      -5.449600    5.827300    3.630600
C      -3.467100    5.313400    2.963600
H      -2.976000    5.991000    3.656800
C      -2.696100    4.542700    2.080900
H      -1.612900    4.623400    2.089100
C      -3.242300    3.317100   -1.199600
C      -4.644800    3.240400   -1.246100
C      -5.335600    3.670400   -2.372500
H      -6.420300    3.610000   -2.408900
C      -4.620000    4.196700   -3.458000
H      -5.154200    4.538900   -4.339600
C      -3.230300    4.300500   -3.401900
H      -2.684300    4.730900   -4.236800
C      -2.534100    3.862200   -2.265300
H      -1.451800    3.964400   -2.212800
C       3.107200   -0.055900   -0.010900
C       3.713800   -1.317600   -0.127100
C       5.060400   -1.420000   -0.505900
C       5.811900   -0.280400   -0.801000
C       5.204300    0.972300   -0.688000
C       3.862800    1.096100   -0.294800
C       7.328500   -0.532200   -2.597000
H       8.406900   -0.611500   -2.748100
H       6.835900   -1.435700   -2.977900
H       6.943500    0.337700   -3.144400
C       3.054100   -2.693500    0.051700
H       2.002100   -2.633200    0.338000
C       5.551700   -2.860900   -0.626400
H       6.604500   -2.916700   -0.904700
C       3.900900   -3.458900    1.073700
C       5.255300   -3.536000    0.711800
C       6.163800   -4.211100    1.518300
H       7.212300   -4.268500    1.237400
C       5.710700   -4.827400    2.692400
H       6.413200   -5.360900    3.326200
C       4.361300   -4.770700    3.041100
H       4.013600   -5.267600    3.942800
C       3.447000   -4.084900    2.228700
H       2.395200   -4.049700    2.498600
C       3.261400   -3.426700   -1.279200
C       4.615900   -3.521900   -1.644000
C       4.982800   -4.169700   -2.817200
H       6.030600   -4.254600   -3.095400
C       3.987900   -4.725700   -3.635100
H       4.268400   -5.236000   -4.552100
C       2.644800   -4.633600   -3.272700
H       1.879400   -5.072000   -3.906700
C       2.275200   -3.983300   -2.085600
H       1.227700   -3.924700   -1.797900
C       5.862100    2.303200   -1.042000
H       6.905500    2.182600   -1.334400
C       3.381600    2.556800   -0.328100
H       2.338200    2.674600   -0.027800
C       5.686600    3.216200    0.169900
C       4.343000    3.368800    0.547000
C       3.998700    4.242500    1.572100
H       2.957100    4.393000    1.840900
C       5.010400    4.937300    2.250200
H       4.749100    5.624500    3.050300
C       6.347600    4.760000    1.895400
H       7.126300    5.301300    2.425200
C       6.691400    3.900100    0.843800
H       7.731200    3.778300    0.551500
C       4.986100    2.907900   -2.145300
C       3.641200    3.046000   -1.758500
C       2.713700    3.609300   -2.627600
H       1.679800    3.743900   -2.316000
C       3.129300    4.024400   -3.901800
H       2.413400    4.475100   -4.583800
C       4.460700    3.876100   -4.289600
H       4.778200    4.204400   -5.275100
C       5.398000    3.318800   -3.407400
H       6.439200    3.222300   -3.705600
C       1.796500   -0.142800   -2.941500
H       2.446900    0.563800   -2.431400
H       2.013100   -0.109300   -4.004200
H       1.901800   -1.177900   -2.606500

48
12_12_ts, E=-3997.056795 a.u.
Pd      0.007100   -0.669900   -0.874300
C       0.247200   -2.128800   -2.779600
C       1.382200   -1.603900   -2.088700
H       0.052500   -1.726700   -3.767000
H       1.947300   -2.273600   -1.441800
H       1.951100   -0.813900   -2.576500
O       0.031700   -4.148100   -1.487400
C      -0.042000   -3.595700   -2.574600
N      -0.503300   -4.320300   -3.656800
H      -0.509500   -5.325700   -3.500900
O       6.915700    0.066400   -0.449700
O      -6.953900    0.010700   -0.130600
N       1.355900    0.312500    0.468500
N      -1.370700    0.375300    0.544800
C       0.778900    0.970500    1.414300
C      -0.722900    0.999600    1.462700
C       1.397900    1.780800    2.542700
H       2.487300    1.765800    2.509000
C      -1.233700    1.823000    2.637400
H      -2.323000    1.843300    2.679000
C       0.802300    3.184500    2.418700
C      -0.602800    3.207700    2.474700
C      -1.288500    4.418700    2.468000
H      -2.372800    4.439500    2.516100
C      -0.559000    5.612200    2.410500
H      -1.084600    6.562600    2.422700
C       0.836000    5.588600    2.348900
H       1.392800    6.520300    2.311600
C       1.526200    4.370900    2.347600
H       2.610800    4.354500    2.302700
C       0.819500    1.188800    3.830300
C      -0.585500    1.211300    3.880700
C      -1.257500    0.783600    5.022000
H      -2.342000    0.803900    5.064000
C      -0.514100    0.336700    6.120500
H      -1.028700    0.015600    7.021500
C       0.881500    0.314100    6.070200
H       1.449000   -0.024300    6.932200
C       1.557800    0.738000    4.920600
H       2.642600    0.723400    4.884900
C       2.790400    0.288300    0.311100
C       3.405200    1.210600   -0.552500
C       4.784700    1.135100   -0.792000
C       5.568200    0.155500   -0.178600
C       4.945400   -0.783200    0.646000
C       3.563400   -0.732000    0.888800
C       7.748300    0.807200    0.449600
H       8.776500    0.647100    0.119200
H       7.513600    1.879100    0.415900
H       7.633700    0.450700    1.481400
C       5.279900    2.132000   -1.837200
H       6.351300    2.041500   -2.018500
C       2.729800    2.303700   -1.395700
H       1.656000    2.386200   -1.216100
C       3.475100    3.614100   -1.121700
C       4.857100    3.518000   -1.354500
C       5.680100    4.624400   -1.180400
H       6.748800    4.550600   -1.366900
C       5.115100    5.842900   -0.779400
H       5.750600    6.713700   -0.646400
C       3.740300    5.944200   -0.567700
H       3.305900    6.896400   -0.275600
C       2.911500    4.826300   -0.741400
H       1.840000    4.911400   -0.583500
C       4.440400    1.853200   -3.088600
C       3.058400    1.949200   -2.851100
C       2.152300    1.749800   -3.886800
H       1.083300    1.845800   -3.708700
C       2.631400    1.441500   -5.169100
H       1.930400    1.293400   -5.986000
C       4.002500    1.337300   -5.400900
H       4.367900    1.100800   -6.396100
C       4.915800    1.545400   -4.357200
H       5.984400    1.470000   -4.541000
C       3.078800   -1.926200    1.725800
H       2.005700   -1.905200    1.926800
C       5.630900   -1.999300    1.263600
H       6.700700   -2.020200    1.053800
C       3.919900   -1.953800    3.006300
C       5.301800   -1.980600    2.754500
C       6.209200   -2.035600    3.806000
H       7.278300   -2.062500    3.609500
C       5.731700   -2.077700    5.123100
H       6.434400   -2.126700    5.950000
C       4.359600   -2.077500    5.373100
H       3.995500   -2.134100    6.395300
C       3.445200   -2.018700    4.311200
H       2.377000   -2.031500    4.508700
C       3.506600   -3.171600    0.937300
C       4.889300   -3.210500    0.689100
C       5.449900   -4.274500   -0.006000
H       6.519400   -4.304400   -0.198000
C       4.619800   -5.311900   -0.455300
H       5.051400   -6.148800   -0.997100
C       3.248400   -5.274800   -0.206900
H       2.608400   -6.080100   -0.555700
C       2.682900   -4.200500    0.496300
H       1.613300   -4.175800    0.682200
C      -2.805300    0.348100    0.468500
C      -3.487300    1.277000   -0.337500
C      -4.871300    1.154500   -0.530400
C      -5.593900    0.116800    0.062200
C      -4.912900   -0.803300    0.861200
C      -3.526400   -0.705700    1.055900
C      -7.334000   -0.795100   -1.252300
H      -8.425600   -0.792200   -1.275700
H      -6.945000   -0.379600   -2.190800
H      -6.970700   -1.824900   -1.144700
C      -2.891100    2.441600   -1.145200
H      -1.813000    2.552600   -1.011400
C      -5.451900    2.201900   -1.476900
H      -6.529700    2.093300   -1.601500
C      -3.666400    3.704100   -0.752700
C      -5.053700    3.566700   -0.917900
C      -5.907500    4.624400   -0.628500
H      -6.981500    4.514900   -0.754900
C      -5.366900    5.838500   -0.184200
H      -6.026700    6.671700    0.040500
C      -3.986700    5.985300   -0.046800
H      -3.573000    6.936700    0.276700
C      -3.127500    4.915200   -0.334600
H      -2.052400    5.035900   -0.236500
C      -3.279600    2.174600   -2.604700
C      -4.668500    2.045600   -2.784300
C      -5.194000    1.819000   -4.050300
H      -6.268200    1.729100   -4.192800
C      -4.326400    1.723100   -5.148500
H      -4.732100    1.551100   -6.141400
C      -2.950300    1.861600   -4.973000
H      -2.285500    1.803300   -5.830300
C      -2.420200    2.091500   -3.694200
H      -1.348500    2.224400   -3.561000
C      -5.539900   -2.024600    1.530000
H      -6.619700   -2.065900    1.384000
C      -2.972900   -1.883400    1.873200
H      -1.892500   -1.834800    2.023800
C      -5.142000   -1.973300    3.003800
C      -3.751800   -1.915700    3.191800
C      -3.216200   -1.950100    4.474100
H      -2.140100   -1.938600    4.622400
C      -4.080300   -2.009900    5.577000
H      -3.669400   -2.042700    6.582500
C      -5.462200   -2.039600    5.389600
H      -6.125700   -2.086200    6.248500
C      -6.000100   -2.027400    4.095800
H      -7.076200   -2.070300    3.948100
C      -4.797700   -3.228000    0.940200
C      -3.404900   -3.146800    1.116500
C      -2.575400   -4.155100    0.640800
H      -1.498400   -4.097600    0.769600
C      -3.144300   -5.254500   -0.019800
H      -2.498800   -6.043800   -0.394200
C      -4.525200   -5.337700   -0.190900
H      -4.959700   -6.195900   -0.695900
C      -5.361300   -4.319300    0.291100
H      -6.439100   -4.389700    0.165200
C      -1.664100   -1.483200   -2.144900
H      -2.101200   -1.923100   -1.246900
H      -1.950200   -2.090100   -2.999200
H      -1.960500   -0.450400   -2.344200
Br     -0.033100   -3.939000   -5.515000

49
12_21_ts, E=-3997.056060 a.u.
Pd      0.194500    0.076800   -1.375600
C      -1.243500    0.201400   -2.910700
C      -0.093000    0.478300   -3.699300
H      -1.894200    1.027400   -2.637400
H       0.182900   -0.268400   -4.435600
H       0.098800    1.510400   -3.972900
C      -1.843000   -1.156000   -3.100000
O      -1.155600   -2.174500   -3.157300
N      -3.210600   -1.263000   -3.147700
H      -3.573800   -2.187200   -3.376200
Br     -4.382200    0.137000   -3.813900
O      -6.639500    0.698200    0.132100
O       7.147300   -0.493000   -1.003800
N      -1.046400    0.002600    0.430900
N       1.677900   -0.042300    0.265900
C      -0.360900   -0.023700    1.523100
C       1.136400   -0.067600    1.431300
C      -0.831000    0.012400    2.972700
H      -1.917200    0.057200    3.051500
C       1.793400   -0.106500    2.801900
H       2.880400   -0.151700    2.732400
C      -0.221700   -1.219300    3.650200
C       1.177600   -1.294000    3.539100
C       1.885100   -2.316200    4.164900
H       2.965400   -2.375400    4.074500
C       1.185100   -3.257100    4.928600
H       1.728900   -4.049900    5.433800
C      -0.201900   -3.167200    5.063300
H      -0.733700   -3.887500    5.678300
C      -0.914200   -2.146800    4.422100
H      -1.990500   -2.074300    4.535500
C      -0.122600    1.212800    3.604300
C       1.280000    1.141700    3.526800
C       2.069400    2.098000    4.157800
H       3.152000    2.037800    4.110900
C       1.447400    3.131500    4.868600
H       2.055500    3.872100    5.379800
C       0.054600    3.208000    4.935800
H      -0.418000    4.009900    5.495300
C      -0.740500    2.248000    4.299200
H      -1.823100    2.304300    4.358600
C      -2.485100    0.141400    0.438000
C      -3.353600   -0.965800    0.508500
C      -4.740100   -0.757100    0.414300
C      -5.278600    0.520400    0.253900
C      -4.410200    1.608100    0.162700
C      -3.023900    1.428600    0.255400
C      -7.317800    0.926700    1.372600
H      -8.374500    1.049500    1.127000
H      -7.195400    0.075900    2.055200
H      -6.947200    1.833900    1.867200
C      -5.563300   -2.038400    0.452100
H      -6.631700   -1.842800    0.356500
C      -3.011500   -2.462600    0.649700
H      -1.939900   -2.655200    0.734600
C      -3.808500   -3.007100    1.845100
C      -5.187900   -2.758300    1.745700
C      -6.062800   -3.223000    2.720300
H      -7.130300   -3.033700    2.636800
C      -5.559100   -3.966700    3.796400
H      -6.236800   -4.338800    4.559400
C      -4.197200   -4.256000    3.871500
H      -3.817000   -4.863100    4.688500
C      -3.315800   -3.781700    2.888600
H      -2.259800   -4.029400    2.937600
C      -5.021500   -2.927500   -0.670000
C      -3.642900   -3.175500   -0.553400
C      -3.005200   -4.035500   -1.437400
H      -1.942800   -4.238500   -1.344800
C      -3.746100   -4.622400   -2.475400
H      -3.253300   -5.293400   -3.173100
C      -5.107800   -4.347000   -2.613800
H      -5.675600   -4.806100   -3.418400
C      -5.755300   -3.498500   -1.701600
H      -6.819900   -3.301100   -1.796100
C      -2.261400    2.757300    0.110700
H      -1.178700    2.646400    0.193300
C      -4.829600    3.054400   -0.085700
H      -5.911100    3.160600   -0.175400
C      -2.835600    3.717900    1.159600
C      -4.228000    3.874500    1.055600
C      -4.906900    4.734900    1.910100
H      -5.983400    4.860900    1.824000
C      -4.185500    5.455100    2.872500
H      -4.707700    6.134300    3.540400
C      -2.801000    5.315600    2.962900
H      -2.245300    5.891000    3.698200
C      -2.117700    4.444800    2.101400
H      -1.038000    4.345100    2.170000
C      -2.690400    3.346500   -1.237500
C      -4.082900    3.499400   -1.346100
C      -4.642800    4.041400   -2.496700
H      -5.719800    4.163500   -2.579200
C      -3.803400    4.441800   -3.546300
H      -4.234200    4.872200   -4.445900
C      -2.420000    4.304600   -3.434100
H      -1.775400    4.634500   -4.244300
C      -1.856300    3.755500   -2.272900
H      -0.775900    3.665200   -2.176300
C       3.097800   -0.140000    0.065300
C       3.660200   -1.401800   -0.190900
C       5.015500   -1.515800   -0.531900
C       5.819100   -0.380400   -0.656800
C       5.252900    0.873600   -0.415600
C       3.902600    1.006800   -0.055600
C       7.397200   -0.475700   -2.414500
H       8.477100   -0.581500   -2.535500
H       6.886900   -1.305200   -2.920000
H       7.067400    0.469200   -2.865000
C       2.936100   -2.756000   -0.225100
H       1.875200   -2.685600    0.021700
C       5.453000   -2.951700   -0.817900
H       6.514500   -3.020100   -1.058100
C       3.701500   -3.686500    0.719900
C       5.067000   -3.779800    0.406500
C       5.908400   -4.594600    1.154800
H       6.965500   -4.665100    0.911600
C       5.376400   -5.332900    2.220500
H       6.026100   -5.975700    2.807600
C       4.016300   -5.255600    2.520500
H       3.607300   -5.844700    3.336900
C       3.169800   -4.429500    1.767500
H       2.109500   -4.376800    1.999200
C       3.173700   -3.310700   -1.635900
C       4.538800   -3.428800   -1.951500
C       4.933600   -3.930400   -3.185700
H       5.988900   -4.034200   -3.426900
C       3.955000   -4.311900   -4.115500
H       4.256200   -4.708800   -5.080900
C       2.601400   -4.186800   -3.805100
H       1.847900   -4.483600   -4.529200
C       2.201200   -3.684600   -2.557200
H       1.143700   -3.583300   -2.325900
C       5.974800    2.207600   -0.582800
H       7.023200    2.078100   -0.852800
C       3.480500    2.480600    0.074200
H       2.431800    2.605900    0.352800
C       5.789100    2.976800    0.723400
C       4.439000    3.143100    1.070500
C       4.090600    3.913100    2.174200
H       3.046200    4.080300    2.421100
C       5.102000    4.482800    2.960900
H       4.837300    5.088600    3.823300
C       6.443900    4.286500    2.635000
H       7.222300    4.730400    3.249000
C       6.793500    3.535900    1.504600
H       7.838000    3.403200    1.234900
C       5.166100    2.978600   -1.632400
C       3.813700    3.127700   -1.276500
C       2.944100    3.834500   -2.099100
H       1.905100    3.977000   -1.808400
C       3.424900    4.383100   -3.297500
H       2.753600    4.943700   -3.942200
C       4.763000    4.224400   -3.656000
H       5.131200    4.656300   -4.582300
C       5.642700    3.522100   -2.819000
H       6.690000    3.416800   -3.091700
C       1.845600    0.217900   -2.869700
H       2.330500    0.969400   -2.248400
H       2.063100    0.455700   -3.906400
H       2.156000   -0.808200   -2.666800

50
13_12_ts, E=-4444.080566 a.u.
Pd     -0.003000   -0.226800    1.256800
C      -0.227200   -0.662700    3.618000
C      -1.368000   -0.514000    2.770900
H      -0.033300    0.145100    4.314100
H      -1.929700   -1.407000    2.500900
H      -1.940300    0.408800    2.851300
O      -0.028800   -3.053200    3.390100
C       0.070600   -2.063200    4.097100
N       0.547400   -2.211500    5.386200
H       0.578000   -3.169100    5.725100
Cl      0.299400   -1.070800    6.669400
O      -6.919500    0.244900    0.566400
O       6.949500    0.036700    0.256800
N      -1.361900    0.039800   -0.377400
N       1.363900    0.064400   -0.489400
C      -0.791500    0.199400   -1.521800
C       0.709900    0.204200   -1.586900
C      -1.418300    0.411000   -2.891200
H      -2.507400    0.412800   -2.848500
C       1.212700    0.406200   -3.010000
H       2.301800    0.405700   -3.062000
C      -0.825800    1.718800   -3.419600
C       0.578900    1.714400   -3.488400
C       1.261200    2.797100   -4.034900
H       2.345200    2.794000   -4.093500
C       0.528800    3.887100   -4.519900
H       1.051500    4.729000   -4.964400
C      -0.865900    3.893800   -4.446000
H      -1.425100    4.741400   -4.831200
C      -1.552600    2.808800   -3.889100
H      -2.636900    2.814400   -3.834900
C      -0.844700   -0.699800   -3.774500
C       0.560100   -0.702300   -3.837700
C       1.227500   -1.600400   -4.665400
H       2.311800   -1.601000   -4.718400
C       0.479900   -2.496300   -5.438300
H       0.990700   -3.190400   -6.099200
C      -0.915500   -2.493900   -5.375200
H      -1.486400   -3.186100   -5.987100
C      -1.587200   -1.595600   -4.538100
H      -2.671700   -1.592800   -4.493400
C      -2.795700    0.090600   -0.219000
C      -3.407500    1.305000    0.135000
C      -4.786300    1.348700    0.386200
C      -5.572200    0.199200    0.283100
C      -4.952200   -1.012400   -0.028000
C      -3.570600   -1.079500   -0.268900
C      -7.751900    0.505200   -0.569200
H      -8.779900    0.513900   -0.201500
H      -7.514500    1.477100   -1.021000
H      -7.640300   -0.277400   -1.330800
C      -5.277200    2.711100    0.870400
H      -6.347900    2.714500    1.076400
C      -2.728600    2.659800    0.391300
H      -1.655500    2.650300    0.190500
C      -3.474300    3.707000   -0.442200
C      -4.855500    3.729300   -0.186900
C      -5.678500    4.640000   -0.839000
H      -6.746500    4.660600   -0.635900
C      -5.114200    5.545300   -1.748200
H      -5.749700    6.264000   -2.257800
C      -3.740200    5.537200   -1.987100
H      -3.306400    6.254200   -2.678700
C      -2.911400    4.616000   -1.330400
H      -1.840500    4.618100   -1.513300
C      -4.433200    3.024600    2.110600
C      -3.052100    3.000200    1.851200
C      -2.142200    3.285400    2.863200
H      -1.073700    3.287500    2.657700
C      -2.616500    3.587700    4.148600
H      -1.912700    3.820500    4.943000
C      -3.986900    3.602300    4.406600
H      -4.348700    3.839200    5.403100
C      -4.904000    3.321300    3.383600
H      -5.971900    3.339100    3.584900
C      -3.089000   -2.524500   -0.472700
H      -2.016100   -2.599300   -0.661700
C      -5.640700   -2.374800   -0.027200
H      -6.710300   -2.295900    0.169300
C      -3.931400   -3.128600   -1.601000
C      -5.313100   -3.035300   -1.364400
C      -6.221600   -3.559900   -2.276300
H      -7.290600   -3.492600   -2.088900
C      -5.745400   -4.196200   -3.430700
H      -6.449000   -4.613800   -4.145300
C      -4.373600   -4.312100   -3.653800
H      -4.010500   -4.827300   -4.539000
C      -3.458100   -3.779600   -2.734300
H      -2.390000   -3.882900   -2.904500
C      -3.518200   -3.275500    0.795400
C      -4.900800   -3.195000    1.034200
C      -5.462600   -3.826400    2.136500
H      -6.532000   -3.763700    2.321200
C      -4.633900   -4.548300    3.007800
H      -5.066400   -5.047200    3.870600
C      -3.262600   -4.630200    2.769800
H      -2.623600   -5.190100    3.446500
C      -2.695700   -3.993200    1.655700
H      -1.626200   -4.056700    1.479800
C       2.798700    0.073600   -0.416000
C       3.483900    1.265800   -0.122000
C       4.868700    1.241600    0.100300
C       5.588800    0.046500    0.040900
C       4.904500   -1.134900   -0.251000
C       3.517300   -1.133300   -0.463900
C       7.332800   -0.172200    1.621100
H       8.424400   -0.160500    1.637900
H       6.946400    0.624700    2.269400
H       6.969100   -1.138100    1.993800
C       2.891000    2.671200    0.071000
H       1.812200    2.711000   -0.094500
C       5.453200    2.603300    0.466000
H       6.531400    2.561100    0.622500
C       3.664600    3.616400   -0.854800
C       5.052600    3.566300   -0.650300
C       5.905200    4.375900   -1.391300
H       6.979800    4.333700   -1.232700
C       5.362900    5.257100   -2.336200
H       6.021700    5.896400   -2.917000
C       3.982100    5.328200   -2.520300
H       3.567100    6.030000   -3.238700
C       3.124000    4.506900   -1.775100
H       2.048600    4.572000   -1.913200
C       3.285400    3.095500    1.491100
C       4.675000    3.059300    1.704700
C       5.205900    3.431400    2.933500
H       6.280700    3.414100    3.097200
C       4.342900    3.846500    3.958700
H       4.752700    4.143500    4.919800
C       2.966100    3.892900    3.744500
H       2.304900    4.232000    4.537100
C       2.430600    3.518100    2.502700
H       1.358400    3.578400    2.327700
C       5.528000   -2.528200   -0.294100
H       6.608500   -2.501400   -0.149100
C       2.959700   -2.552400   -0.655000
H       1.878700   -2.574700   -0.807300
C       5.123900   -3.150900   -1.629100
C       3.733000   -3.181700   -1.817900
C       3.192200   -3.792600   -2.943300
H       2.115400   -3.847100   -3.077000
C       4.051600   -4.348000   -3.902100
H       3.636600   -4.832100   -4.782000
C       5.434300   -4.292800   -3.726300
H       6.094200   -4.725300   -4.472900
C       5.977600   -3.696400   -2.580600
H       7.054300   -3.670100   -2.433200
C       4.787700   -3.330500    0.780700
C       3.394200   -3.334900    0.591700
C       2.565900   -4.014200    1.476900
H       1.488400   -4.018300    1.340300
C       3.136900   -4.694700    2.563100
H       2.492300   -5.225900    3.257300
C       4.518500   -4.694800    2.748200
H       4.954800   -5.231100    3.586300
C       5.353300   -4.008900    1.853000
H       6.431600   -4.017200    1.993300
C       1.678100   -0.368000    2.747600
H       2.113400   -1.172000    2.152000
H       1.971700   -0.508700    3.784000
H       1.971200    0.640600    2.445600

51
13_21_ts, E=-4444.080841 a.u.
Pd      0.152500    0.078100   -1.470200
C      -1.208900    0.193300   -3.075100
C      -0.020300    0.461600   -3.808200
H      -1.869200    1.023400   -2.841000
H       0.288100   -0.291200   -4.525100
H       0.189000    1.491500   -4.077300
C      -1.799600   -1.164700   -3.291700
O      -1.111300   -2.182800   -3.334600
N      -3.160700   -1.264800   -3.420800
H      -3.549700   -2.184400   -3.618500
Cl     -4.216900    0.037900   -3.825300
O      -6.746500    0.688300   -0.319500
O       7.077700   -0.543700   -0.739800
N      -1.173500    0.027600    0.275000
N       1.555200   -0.026700    0.243700
C      -0.542100    0.018000    1.399400
C       0.957700   -0.031400    1.381700
C      -1.083100    0.075900    2.823100
H      -2.171700    0.125000    2.847300
C       1.546100   -0.052900    2.783800
H       2.635000   -0.101900    2.768900
C      -0.512500   -1.148200    3.546400
C       0.890300   -1.228200    3.506100
C       1.562200   -2.244200    4.179300
H       2.645500   -2.307700    4.143400
C       0.821800   -3.173000    4.919300
H       1.337100   -3.960700    5.461100
C      -0.570000   -3.078200    4.982800
H      -1.134200   -3.789200    5.579300
C      -1.246000   -2.064400    4.293500
H      -2.326600   -1.988600    4.351100
C      -0.402600    1.283400    3.471400
C       1.001800    1.207100    3.464400
C       1.762500    2.170800    4.119100
H       2.845800    2.106600    4.127200
C       1.109800    3.217500    4.781500
H       1.694600    3.964400    5.310500
C      -0.284300    3.299400    4.778000
H      -0.781000    4.111600    5.300500
C      -1.050400    2.331500    4.118200
H      -2.134400    2.391800    4.123100
C      -2.611000    0.161500    0.210900
C      -3.475900   -0.950100    0.248900
C      -4.856800   -0.751300    0.080700
C      -5.393400    0.521000   -0.121700
C      -4.527400    1.612800   -0.179700
C      -3.146700    1.443500   -0.011900
C      -7.492400    0.931500    0.878900
H      -8.534600    1.045800    0.574300
H      -7.403900    0.091100    1.579300
H      -7.152800    1.847500    1.379400
C      -5.672800   -2.037800    0.084700
H      -6.735800   -1.850200   -0.068800
C      -3.132300   -2.443500    0.420700
H      -2.065500   -2.628100    0.563700
C      -3.988000   -2.984300    1.576300
C      -5.361800   -2.746400    1.401400
C      -6.284300   -3.209900    2.331700
H      -7.347100   -3.029100    2.189800
C      -5.833400   -3.940600    3.439500
H      -6.548300   -4.311700    4.168400
C      -4.475300   -4.218200    3.590200
H      -4.134900   -4.815100    4.432000
C      -3.545900   -3.745500    2.651800
H      -2.492200   -3.983600    2.760000
C      -5.065700   -2.928700   -1.002100
C      -3.693800   -3.167800   -0.809800
C      -3.003400   -4.025800   -1.655300
H      -1.946300   -4.221500   -1.504600
C      -3.682400   -4.619000   -2.731200
H      -3.147300   -5.286400   -3.400500
C      -5.036000   -4.351700   -2.945500
H      -5.555600   -4.815000   -3.779600
C      -5.738100   -3.505600   -2.071700
H      -6.797100   -3.314800   -2.225200
C      -2.385000    2.774900   -0.135100
H      -1.307700    2.672100    0.008000
C      -4.940600    3.052000   -0.474500
H      -6.016200    3.150000   -0.624200
C      -3.020600    3.747900    0.865500
C      -4.405900    3.894600    0.683300
C      -5.134900    4.764000    1.486000
H      -6.205700    4.882100    1.339400
C      -4.470900    5.503100    2.475000
H      -5.032200    6.189200    3.102800
C      -3.092600    5.373100    2.643000
H      -2.581000    5.962900    3.398700
C      -2.358800    4.493400    1.833800
H      -1.284000    4.401200    1.962700
C      -2.743700    3.339200   -1.514200
C      -4.129400    3.477700   -1.701600
C      -4.630000    3.988300   -2.893200
H      -5.701900    4.097400   -3.037800
C      -3.737600    4.374500   -3.903700
H      -4.122100    4.779400   -4.835400
C      -2.361300    4.255700   -3.711900
H      -1.676000    4.575800   -4.492000
C      -1.857400    3.736500   -2.510000
H      -0.783300    3.659100   -2.352300
C       2.982400   -0.138200    0.114400
C       3.544300   -1.408500   -0.097100
C       4.914000   -1.540000   -0.366300
C       5.734500   -0.414000   -0.463700
C       5.169300    0.848400   -0.268000
C       3.803500    0.999200    0.019900
C       7.400500   -0.547600   -2.135700
H       8.484100   -0.664800   -2.199000
H       6.909000   -1.379000   -2.656400
H       7.103800    0.394100   -2.614900
C       2.808800   -2.755800   -0.153000
H       1.737300   -2.671900    0.037800
C       5.350600   -2.983700   -0.612300
H       6.422300   -3.065600   -0.796100
C       3.514300   -3.682400    0.841000
C       4.893100   -3.793000    0.600000
C       5.686000   -4.606900    1.400200
H       6.753500   -4.690800    1.213000
C       5.091900   -5.327000    2.445400
H       5.703600   -5.969000    3.072800
C       3.719000   -5.232600    2.673600
H       3.262200   -5.807500    3.474600
C       2.921300   -4.407200    1.868300
H       1.851100   -4.341000    2.044300
C       3.113100   -3.329200   -1.543600
C       4.491400   -3.465100   -1.786300
C       4.944300   -3.984500   -2.992800
H       6.009500   -4.101900   -3.177700
C       4.011200   -4.365700   -3.968500
H       4.357800   -4.776200   -4.912700
C       2.644800   -4.222400   -3.730600
H       1.926600   -4.518000   -4.490200
C       2.185700   -3.702300   -2.510600
H       1.118800   -3.586100   -2.336900
C       5.912500    2.173000   -0.414500
H       6.972200    2.029800   -0.627500
C       3.390300    2.478800    0.107500
H       2.329800    2.618100    0.329000
C       5.666900    2.961700    0.870000
C       4.302300    3.146000    1.143600
C       3.904700    3.934800    2.217000
H       2.850600    4.115800    2.406100
C       4.879400    4.505400    3.048000
H       4.576400    5.125800    3.887100
C       6.234400    4.291300    2.795800
H       6.984200    4.735900    3.443800
C       6.634800    3.521700    1.695400
H       7.690600    3.375200    1.482700
C       5.167800    2.937200   -1.515000
C       3.800200    3.103900   -1.232500
C       2.981900    3.807500   -2.108800
H       1.930600    3.963400   -1.875300
C       3.530400    4.335200   -3.287400
H       2.899400    4.893100   -3.973800
C       4.883800    4.159300   -3.573100
H       5.304300    4.575000   -4.484300
C       5.711300    3.460100   -2.681900
H       6.770300    3.341300   -2.897800
C       1.874500    0.197600   -2.883300
H       2.333400    0.951200   -2.245100
H       2.143100    0.425900   -3.910100
H       2.168200   -0.828600   -2.657600

52
19_12_ts, E=-4009.572684 a.u.
Pd     -0.010800    0.662700   -0.484500
C      -0.261900    2.775900   -1.610600
C      -1.395600    2.010100   -1.197500
H      -0.063900    2.814400   -2.674100
H      -1.964000    2.348200   -0.332300
H      -1.961000    1.490500   -1.969800
O       0.046300    4.037400    0.407300
C       0.012700    4.029900   -0.805300
N       0.359400    5.161500   -1.559800
O      -6.919500   -0.102000   -0.291500
O       6.952800   -0.367700   -0.220500
N      -1.356500   -0.784300    0.338400
N       1.369300   -0.887000    0.346100
C      -0.777700   -1.780800    0.914900
C       0.724000   -1.836900    0.923800
C      -1.394400   -2.985000    1.609200
H      -2.483800   -2.949200    1.602900
C       1.237500   -3.082800    1.632600
H       2.326800   -3.126700    1.643700
C      -0.819600   -4.210700    0.896100
C       0.585600   -4.265100    0.912300
C       1.254600   -5.365000    0.383800
H       2.339100   -5.411000    0.398300
C       0.508200   -6.418500   -0.157300
H       1.020900   -7.288900   -0.556100
C      -0.887100   -6.362000   -0.177400
H      -1.457000   -7.188000   -0.592800
C      -1.560600   -5.252200    0.345900
H      -2.645400   -5.211200    0.331600
C      -0.792300   -2.993700    3.016300
C       0.612800   -3.046900    3.028700
C       1.304300   -3.145900    4.232500
H       2.388700   -3.191600    4.243900
C       0.580500   -3.196800    5.429300
H       1.110300   -3.289700    6.372900
C      -0.815200   -3.142400    5.416900
H      -1.367400   -3.193200    6.350800
C      -1.511200   -3.037000    4.207300
H      -2.595900   -2.999400    4.199400
C      -2.792200   -0.681400    0.231600
C      -3.435400   -1.151800   -0.925800
C      -4.815700   -0.963700   -1.085900
C      -5.571600   -0.316300   -0.106400
C      -4.920400    0.184600    1.022300
C      -3.537400    0.015800    1.196300
C      -7.759100   -1.135000    0.236400
H      -8.786800   -0.835600    0.021700
H      -7.549300   -2.100300   -0.242400
H      -7.625500   -1.239800    1.320800
C      -5.343700   -1.428900   -2.440900
H      -6.414900   -1.255600   -2.547600
C      -2.792900   -1.805500   -2.159500
H      -1.719100   -1.970800   -2.051000
C      -3.562800   -3.100400   -2.439900
C      -4.945000   -2.896200   -2.585100
C      -5.789300   -3.962900   -2.870200
H      -6.858200   -3.802700   -2.988500
C      -5.245600   -5.245700   -3.022800
H      -5.898000   -6.083800   -3.251200
C      -3.870900   -5.445800   -2.899300
H      -3.453600   -6.439400   -3.037900
C      -3.020600   -4.369100   -2.609000
H      -1.949400   -4.527600   -2.521700
C      -4.512900   -0.668200   -3.479800
C      -3.130700   -0.874400   -3.330300
C      -2.232600   -0.277800   -4.208300
H      -1.164000   -0.456000   -4.107400
C      -2.719600    0.540800   -5.238600
H      -2.025100    1.002600   -5.935100
C      -4.090700    0.752300   -5.379400
H      -4.462500    1.384700   -6.180500
C      -4.996100    0.144500   -4.497700
H      -6.064900    0.304900   -4.613100
C      -3.018600    0.744000    2.446100
H      -1.944300    0.624000    2.600800
C      -5.572800    1.043900    2.102300
H      -6.643900    1.167600    1.939600
C      -3.846400    0.247500    3.636000
C      -5.229700    0.399800    3.443700
C      -6.125300    0.024700    4.438300
H      -7.195400    0.149000    4.290800
C      -5.634000   -0.496300    5.643200
H      -6.327300   -0.786300    6.427500
C      -4.260000   -0.624300    5.844700
H      -3.884700   -1.007200    6.789900
C      -3.357600   -0.248200    4.839200
H      -2.287400   -0.337100    5.004100
C      -3.426400    2.211400    2.255900
C      -4.810100    2.372200    2.070100
C      -5.353100    3.637800    1.888600
H      -6.423300    3.762300    1.744600
C      -4.504400    4.754400    1.895200
H      -4.922000    5.747500    1.755600
C      -3.131900    4.595700    2.083100
H      -2.477500    5.462500    2.087400
C      -2.584400    3.317200    2.268400
H      -1.514600    3.200000    2.413800
C       2.803200   -0.847600    0.259400
C       3.452900   -1.355700   -0.879800
C       4.837500   -1.189400   -1.029600
C       5.592400   -0.519100   -0.064700
C       4.943100   -0.014400    1.063400
C       3.556100   -0.157600    1.224900
C       7.343500    0.833600   -0.896300
H       8.434400    0.819900   -0.939300
H       6.935700    0.867600   -1.914700
H       7.007500    1.724800   -0.351500
C       2.818100   -2.049500   -2.096100
H       1.738600   -2.185300   -2.000800
C       5.380900   -1.741400   -2.344900
H       6.459900   -1.611300   -2.432600
C       3.563000   -3.373300   -2.298500
C       4.951900   -3.205900   -2.417200
C       5.779700   -4.302200   -2.627200
H       6.855000   -4.170500   -2.716700
C       5.211200   -5.578500   -2.735500
H       5.850500   -6.440400   -2.903800
C       3.829000   -5.742600   -2.645400
H       3.393200   -6.732200   -2.752500
C       2.996000   -4.635700   -2.428400
H       1.919200   -4.765400   -2.368600
C       3.199200   -1.189700   -3.307600
C       4.589200   -1.023800   -3.443000
C       5.108000   -0.286000   -4.499800
H       6.182700   -0.164900   -4.611800
C       4.232400    0.289800   -5.432400
H       4.632700    0.863600   -6.263400
C       2.854900    0.117200   -5.304900
H       2.183500    0.551500   -6.040500
C       2.331700   -0.629100   -4.238000
H       1.258100   -0.784200   -4.152000
C       5.607800    0.793900    2.175200
H       6.687200    0.870600    2.040500
C       3.040900    0.573900    2.474300
H       1.960600    0.488500    2.609900
C       5.220600    0.131300    3.495800
C       3.830900    0.029000    3.668000
C       3.307000   -0.469200    4.855300
H       2.232100   -0.518300    5.005400
C       4.181200   -0.898900    5.864100
H       3.779600   -1.284200    6.797400
C       5.561800   -0.822700    5.680500
H       6.233300   -1.157000    6.466200
C       6.088700   -0.299000    4.492300
H       7.164300   -0.220300    4.356300
C       4.893300    2.148900    2.163800
C       3.500400    2.029800    2.315200
C       2.694600    3.161900    2.325400
H       1.617600    3.077400    2.440100
C       3.286800    4.425500    2.178600
H       2.660300    5.312300    2.180000
C       4.668000    4.543800    2.032400
H       5.120700    5.525600    1.926200
C       5.480600    3.400200    2.025200
H       6.558900    3.494600    1.920400
C       1.658000    1.935500   -1.301400
H       2.097800    1.953900   -0.302900
H       1.935300    2.850900   -1.816800
H       1.956000    1.087700   -1.923000
Br      0.592100    6.810900   -0.534500
Br     -0.506800    5.471600   -3.303900

53
19_21_ts, E=-4009.563139 a.u.
Pd      0.207500   -0.207900   -1.089900
C      -1.341200   -0.297800   -2.497800
C      -0.241700    0.018500   -3.364000
H      -2.003400    0.505500   -2.192100
H      -0.100000   -0.588700   -4.250800
H      -0.002300    1.067500   -3.508600
C      -1.918500   -1.667900   -2.736400
O      -1.232800   -2.675600   -2.709000
N      -3.289200   -1.740600   -3.002000
O      -6.443700    0.723400    0.860600
O       7.142600   -0.935300   -1.322500
N      -0.812900    0.406800    0.738400
N       1.870500    0.143400    0.338700
C      -0.011700    0.736600    1.693600
C       1.466500    0.588400    1.474000
C      -0.317900    1.287700    3.081200
H      -1.388700    1.401800    3.250900
C       2.272200    1.014100    2.690100
H       3.344600    0.902500    2.528700
C       0.359900    0.340400    4.075700
C       1.740300    0.184300    3.858500
C       2.512100   -0.581100    4.727500
H       3.577300   -0.704400    4.557500
C       1.897700   -1.175400    5.835900
H       2.493800   -1.760300    6.530100
C       0.530600   -1.004100    6.063500
H       0.066500   -1.454100    6.936300
C      -0.248400   -0.247300    5.180400
H      -1.310300   -0.115800    5.360800
C       0.460500    2.602600    3.180600
C       1.844100    2.455600    2.975600
C       2.700100    3.541600    3.132400
H       3.769100    3.427300    2.982400
C       2.165100    4.780700    3.503600
H       2.826900    5.630000    3.645900
C       0.791300    4.926400    3.708900
H       0.387900    5.888800    4.009900
C      -0.071000    3.836000    3.545400
H      -1.137400    3.949600    3.712700
C      -2.247200    0.518200    0.859700
C      -3.010200   -0.569700    1.321800
C      -4.411600   -0.485500    1.329400
C      -5.067900    0.661800    0.880000
C      -4.305300    1.728800    0.402200
C      -2.903900    1.671400    0.391700
C      -7.029300    1.235100    2.063400
H      -8.109900    1.221700    1.908600
H      -6.773900    0.609100    2.927900
H      -6.698400    2.263200    2.260200
C      -5.101300   -1.749600    1.828800
H      -6.187900   -1.661500    1.810100
C      -2.514100   -1.931200    1.832600
H      -1.425700   -2.019500    1.842000
C      -3.135000   -2.144400    3.221700
C      -4.535300   -2.024500    3.221900
C      -5.262000   -2.226700    4.388900
H      -6.345900   -2.140300    4.384400
C      -4.585700   -2.573700    5.567000
H      -5.146900   -2.740400    6.482000
C      -3.200700   -2.732700    5.559200
H      -2.684800   -3.033000    6.467300
C      -2.468800   -2.522900    4.380700
H      -1.392500   -2.666100    4.374700
C      -4.584800   -2.903100    0.963400
C      -3.183800   -2.999700    0.960100
C      -2.551100   -4.042800    0.295300
H      -1.467100   -4.127200    0.302700
C      -3.329000   -5.000400   -0.369200
H      -2.842600   -5.820900   -0.888500
C      -4.719800   -4.903300   -0.367100
H      -5.316000   -5.650700   -0.882800
C      -5.356600   -3.847200    0.298300
H      -6.441400   -3.776800    0.306400
C      -2.280100    2.955600   -0.184300
H      -1.188100    2.941900   -0.188900
C      -4.872900    3.020000   -0.179000
H      -5.963200    3.026900   -0.179200
C      -2.850100    4.132700    0.619300
C      -4.254700    4.160800    0.629300
C      -4.935800    5.180400    1.283300
H      -6.022800    5.204100    1.284700
C      -4.205900    6.192000    1.922900
H      -4.730400    6.995500    2.431900
C      -2.811900    6.181100    1.888600
H      -2.252300    6.981300    2.365200
C      -2.126200    5.149700    1.230000
H      -1.040600    5.152000    1.194300
C      -2.873700    3.129800   -1.587000
C      -4.278600    3.153500   -1.583500
C      -4.981200    3.332900   -2.769400
H      -6.067900    3.357200   -2.766200
C      -4.273000    3.502500   -3.969400
H      -4.815600    3.656000   -4.898000
C      -2.877600    3.501300   -3.970400
H      -2.336300    3.655200   -4.899700
C      -2.171300    3.315700   -2.773400
H      -1.083200    3.341600   -2.769100
C       3.256900   -0.078600    0.030700
C       3.800800   -1.363500    0.195600
C       5.104500   -1.639600   -0.244100
C       5.868000   -0.658800   -0.880200
C       5.316200    0.613000   -1.057400
C       4.020900    0.912200   -0.610200
C       7.211200   -1.452200   -2.657100
H       8.268500   -1.631800   -2.861600
H       6.653100   -2.392200   -2.750000
H       6.813400   -0.731900   -3.383400
C       3.097100   -2.611200    0.749000
H       2.075400   -2.418700    1.082200
C       5.521000   -3.094800   -0.035600
H       6.544300   -3.282400   -0.362400
C       3.988400   -3.159600    1.866800
C       5.304200   -3.406500    1.443900
C       6.244400   -3.921500    2.328600
H       7.263100   -4.111300    2.000100
C       5.861500   -4.204100    3.646600
H       6.589000   -4.611100    4.343200
C       4.549200   -3.978200    4.062000
H       4.254600   -4.217300    5.080300
C       3.603200   -3.454100    3.169600
H       2.579700   -3.286700    3.493800
C       3.161600   -3.647700   -0.380300
C       4.476500   -3.918700   -0.796800
C       4.717400   -4.844300   -1.804800
H       5.734700   -5.064400   -2.119900
C       3.633600   -5.500100   -2.407000
H       3.814400   -6.227000   -3.193700
C       2.328700   -5.225900   -1.998700
H       1.493100   -5.735900   -2.469200
C       2.086500   -4.295600   -0.977100
H       1.066900   -4.085000   -0.663100
C       5.983300    1.764200   -1.805400
H       6.992400    1.513500   -2.133700
C       3.585400    2.334200   -0.997800
H       2.577200    2.583900   -0.660400
C       5.945000    2.975300   -0.875300
C       4.645900    3.295700   -0.450500
C       4.422500    4.425100    0.328700
H       3.414500    4.696700    0.629000
C       5.512300    5.217900    0.715800
H       5.345800    6.104500    1.321600
C       6.806100    4.881300    0.317700
H       7.645800    5.499900    0.621400
C       7.027200    3.757100   -0.488900
H       8.032500    3.505800   -0.817100
C       5.032000    2.098100   -2.960300
C       3.732000    2.406800   -2.522500
C       2.748800    2.763000   -3.438200
H       1.752800    3.036800   -3.095300
C       3.060300    2.793600   -4.806200
H       2.300200    3.080100   -5.528000
C       4.346500    2.474500   -5.240700
H       4.584200    2.505100   -6.300200
C       5.341700    2.129000   -4.314700
H       6.348600    1.899300   -4.654800
C       1.537400   -0.869800   -2.805200
H       2.241200   -0.918600   -1.972800
H       1.994700   -0.261800   -3.583400
H       1.269700   -1.869600   -3.134300
Br     -4.272300   -0.164900   -3.637200
Br     -3.914200   -3.407500   -3.804000

54
20_12_ts, E=-4903.618999 a.u.
Pd      0.009400   -0.567700   -0.975200
C       0.244900   -1.882700   -2.980600
C       1.383700   -1.408900   -2.257800
H       0.044400   -1.409400   -3.933300
H       1.955200   -2.121200   -1.664400
H       1.947000   -0.583900   -2.691400
O      -0.027000   -3.970600   -1.820400
C      -0.031600   -3.365000   -2.868700
N      -0.421100   -3.997200   -4.072100
Cl     -0.602600   -5.721500   -3.999900
Cl      0.239300   -3.444300   -5.597000
O       6.918000    0.056600   -0.511500
O      -6.949900    0.148600   -0.191400
N       1.363100    0.306700    0.431600
N      -1.362400    0.381500    0.510000
C       0.789800    0.897400    1.423000
C      -0.711900    0.934500    1.471000
C       1.412900    1.618600    2.607900
H       2.502200    1.596700    2.575300
C      -1.218800    1.676800    2.699900
H      -2.307900    1.703200    2.740800
C       0.829300    3.032800    2.583000
C      -0.575700    3.064000    2.637200
C      -1.251300    4.278200    2.714400
H      -2.335500    4.304900    2.760600
C      -0.511700    5.466400    2.743700
H      -1.029300    6.418000    2.821800
C       0.883400    5.435300    2.684400
H       1.448000    6.362500    2.715100
C       1.563400    4.214900    2.598100
H       2.648000    4.192500    2.554900
C       0.826100    0.940600    3.848300
C      -0.578900    0.971700    3.897300
C      -1.257600    0.468500    5.003300
H      -2.341900    0.495200    5.044600
C      -0.521000   -0.063000    6.068100
H      -1.040600   -0.443900    6.942400
C       0.874600   -0.094200    6.019100
H       1.436900   -0.499100    6.855500
C       1.557700    0.405700    4.904600
H       2.642400    0.384600    4.870300
C       2.797600    0.278700    0.273700
C       3.423700    1.253500   -0.521500
C       4.802000    1.177300   -0.768400
C       5.572600    0.144500   -0.230500
C       4.938200   -0.843100    0.525200
C       3.557600   -0.790500    0.775400
C       7.763400    0.717700    0.436800
H       8.788400    0.565900    0.093000
H       7.545500    1.792700    0.481000
H       7.644800    0.289500    1.440500
C       5.310000    2.241900   -1.737800
H       6.379900    2.150200   -1.927200
C       2.762900    2.415300   -1.280300
H       1.690500    2.499400   -1.093400
C       3.526600    3.691300   -0.910700
C       4.906900    3.593800   -1.152500
C       5.745500    4.672500   -0.897400
H       6.812900    4.598100   -1.090900
C       5.197800    5.865100   -0.405200
H       5.845600    6.714600   -0.208400
C       3.824800    5.969300   -0.183900
H       3.404100    6.902900    0.179600
C       2.980300    4.879300   -0.439400
H       1.910200    4.967200   -0.273400
C       4.466000    2.068100   -3.004900
C       3.085700    2.165500   -2.758500
C       2.176200    2.056700   -3.804800
H       1.108800    2.155700   -3.618200
C       2.649900    1.837700   -5.107300
H       1.946500    1.761500   -5.932000
C       4.019300    1.731300   -5.348300
H       4.380700    1.564300   -6.359000
C       4.936100    1.848500   -4.293700
H       6.003400    1.772100   -4.484400
C       3.058600   -2.035000    1.526600
H       1.986600   -2.013700    1.733700
C       5.607700   -2.110700    1.049400
H       6.676400   -2.131700    0.834100
C       3.903300   -2.166600    2.798100
C       5.283800   -2.195400    2.539200
C       6.193700   -2.338800    3.580200
H       7.261600   -2.367200    3.377700
C       5.719700   -2.468000    4.892800
H       6.424300   -2.586300    5.711200
C       4.348600   -2.465400    5.148100
H       3.987000   -2.589700    6.165300
C       3.431800   -2.317600    4.097100
H       2.364100   -2.329400    4.297700
C       3.465700   -3.226000    0.648300
C       4.846600   -3.265800    0.390700
C       5.388600   -4.283200   -0.384300
H       6.456700   -4.313900   -0.583800
C       4.541700   -5.272500   -0.905100
H       4.958700   -6.072300   -1.510600
C       3.172100   -5.235800   -0.646400
H       2.519200   -6.003700   -1.051000
C       2.625600   -4.208900    0.138100
H       1.558000   -4.185200    0.335600
C      -2.797300    0.377200    0.428000
C      -3.463200    1.368700   -0.314500
C      -4.848800    1.282100   -0.515000
C      -5.588600    0.219000    0.007300
C      -4.923200   -0.764100    0.741800
C      -3.535200   -0.703000    0.942100
C      -7.343100   -0.575400   -1.363500
H      -8.434500   -0.554000   -1.384900
H      -6.948100   -0.104700   -2.272900
H      -6.995800   -1.615500   -1.324700
C      -2.847400    2.574200   -1.043700
H      -1.767700    2.658300   -0.903300
C      -5.411400    2.399000   -1.390000
H      -6.490700    2.316500   -1.521100
C      -3.602000    3.820700   -0.568800
C      -4.991300    3.717400   -0.742600
C      -5.827700    4.767800   -0.384100
H      -6.903200    4.684700   -0.517400
C      -5.267500    5.940800    0.139200
H      -5.913500    6.768300    0.418300
C      -3.885200    6.055300    0.286100
H      -3.456100    6.976200    0.671500
C      -3.043400    4.992400   -0.071600
H      -1.966700    5.088200    0.034500
C      -3.238900    2.409800   -2.517500
C      -4.629600    2.315800   -2.705000
C      -5.157600    2.180600   -3.983000
H      -6.233000    2.117900   -4.130800
C      -4.290700    2.141600   -5.085200
H      -4.698200    2.041200   -6.087100
C      -2.912700    2.245600   -4.901300
H      -2.248200    2.232400   -5.760800
C      -2.380100    2.383300   -3.610400
H      -1.306500    2.489800   -3.468900
C      -5.570600   -2.018400    1.324100
H      -6.650900   -2.031200    1.176600
C      -3.001800   -1.944600    1.674200
H      -1.920700   -1.924900    1.826900
C      -5.172300   -2.078000    2.797400
C      -3.781400   -2.057400    2.987800
C      -3.246900   -2.192900    4.263900
H      -2.170700   -2.210700    4.411400
C      -4.112100   -2.317100    5.360400
H      -3.702200   -2.429300    6.360500
C      -5.494300   -2.309600    5.172600
H      -6.158700   -2.406600    6.026500
C      -6.031600   -2.195600    3.883400
H      -7.108100   -2.209800    3.734000
C      -4.848500   -3.188700    0.649000
C      -3.454700   -3.143900    0.829900
C      -2.642200   -4.129500    0.282500
H      -1.564800   -4.101100    0.417700
C      -3.228500   -5.167500   -0.457800
H      -2.596600   -5.936800   -0.891600
C      -4.610400   -5.213600   -0.634600
H      -5.058500   -6.023900   -1.202700
C      -5.429700   -4.219800   -0.078200
H      -6.508500   -4.262500   -0.208600
C      -1.668600   -1.285800   -2.297600
H      -2.106100   -1.780500   -1.428900
H      -1.956000   -1.836600   -3.188900
H      -1.961000   -0.241400   -2.431300

55
20_21_ts, E=-4903.611830 a.u.
Pd      0.181200    0.109700   -1.377600
C      -1.237600    0.378200   -2.907600
C      -0.057600    0.630800   -3.667100
H      -1.827600    1.225300   -2.573500
H       0.146500   -0.049700   -4.485100
H       0.243000    1.661100   -3.827900
C      -1.940400   -0.890400   -3.292400
O      -1.377100   -1.964000   -3.381100
N      -3.322500   -0.776800   -3.551900
Cl     -4.060400   -2.117000   -4.362100
Cl     -3.994200    0.765700   -4.029800
O      -6.688500    0.385900    0.066100
O       7.115500   -0.595700   -0.966700
N      -1.060300    0.155700    0.422100
N       1.659800    0.042900    0.273000
C      -0.379900    0.212900    1.516600
C       1.117500    0.154300    1.432900
C      -0.853000    0.350900    2.959600
H      -1.939700    0.395100    3.033100
C       1.773000    0.238200    2.801000
H       2.860400    0.194200    2.736200
C      -0.235600   -0.815800    3.737600
C       1.164700   -0.888200    3.635200
C       1.880300   -1.843500    4.350600
H       2.961200   -1.901400    4.266300
C       1.187400   -2.714900    5.198700
H       1.737200   -3.452900    5.775300
C      -0.200400   -2.624500    5.324200
H      -0.727300   -3.289900    6.001900
C      -0.921200   -1.675000    4.590000
H      -1.999100   -1.607100    4.691800
C      -0.152300    1.601700    3.497900
C       1.250600    1.537000    3.421700
C       2.033900    2.544300    3.976700
H       3.116800    2.488000    3.932000
C       1.405700    3.622500    4.611200
H       2.008800    4.404800    5.062800
C       0.012600    3.688700    4.683100
H      -0.464700    4.523100    5.188600
C      -0.776200    2.676500    4.124000
H      -1.858500    2.724300    4.190200
C      -2.504900    0.206800    0.412000
C      -3.274300   -0.969800    0.501400
C      -4.673100   -0.893100    0.398400
C      -5.318300    0.328300    0.195300
C      -4.547000    1.486100    0.081700
C      -3.150300    1.438400    0.195500
C      -7.390600    0.591200    1.297300
H      -8.452500    0.614400    1.044900
H      -7.198800   -0.225100    2.005500
H      -7.102800    1.541300    1.765800
C      -5.376900   -2.239000    0.520700
H      -6.459400   -2.147400    0.427400
C      -2.796500   -2.416400    0.709600
H      -1.711200   -2.506100    0.793200
C      -3.530800   -2.959200    1.947300
C      -4.928200   -2.836600    1.854900
C      -5.749100   -3.318500    2.866800
H      -6.829900   -3.228400    2.788600
C      -5.171300   -3.954000    3.975200
H      -5.806400   -4.340300    4.767300
C      -3.789000   -4.119300    4.045600
H      -3.348500   -4.644600    4.888800
C      -2.962000   -3.625800    3.024900
H      -1.887800   -3.775000    3.074300
C      -4.767600   -3.168800   -0.532800
C      -3.369100   -3.259100   -0.438300
C      -2.665800   -4.145300   -1.244700
H      -1.584800   -4.226400   -1.165300
C      -3.368900   -4.953100   -2.148600
H      -2.826400   -5.653300   -2.777300
C      -4.757500   -4.865100   -2.240200
H      -5.296600   -5.501000   -2.937000
C      -5.465600   -3.964200   -1.432800
H      -6.549100   -3.903200   -1.496300
C      -2.513200    2.832100    0.046900
H      -1.425900    2.824000    0.148400
C      -5.095100    2.883900   -0.191000
H      -6.180100    2.886800   -0.299300
C      -3.192700    3.748700    1.073700
C      -4.592200    3.768600    0.949800
C      -5.362800    4.573700    1.780000
H      -6.445200    4.593200    1.678300
C      -4.728100    5.379100    2.735900
H      -5.322800    6.015400    3.385000
C      -3.337600    5.381500    2.840400
H      -2.850300    6.026200    3.566800
C      -2.561500    4.566300    2.003200
H      -1.478100    4.580500    2.079500
C      -2.974300    3.373800   -1.310800
C      -4.373300    3.391500   -1.442000
C      -4.963800    3.876900   -2.602400
H      -6.046000    3.893800   -2.703200
C      -4.149400    4.357300   -3.639200
H      -4.605000    4.745900   -4.545600
C      -2.760900    4.358300   -3.502200
H      -2.137900    4.751400   -4.300700
C      -2.166600    3.866700   -2.330600
H      -1.084700    3.888800   -2.213200
C       3.078100   -0.092600    0.086400
C       3.620400   -1.379700   -0.063300
C       4.971600   -1.542700   -0.399800
C       5.791600   -0.434200   -0.623700
C       5.246000    0.844400   -0.484900
C       3.899700    1.027700   -0.131200
C       7.357400   -0.705500   -2.374700
H       8.434900   -0.837900   -2.490600
H       6.832100   -1.568000   -2.803600
H       7.039100    0.201500   -2.904500
C       2.876800   -2.720400    0.026900
H       1.819400   -2.612200    0.275600
C       5.385400   -3.004300   -0.565100
H       6.443600   -3.109600   -0.806300
C       3.637200   -3.576000    1.044300
C       4.998100   -3.717400    0.729500
C       5.834100   -4.476900    1.539400
H       6.887700   -4.584900    1.295100
C       5.300800   -5.110800    2.669700
H       5.946200   -5.710200    3.305500
C       3.945000   -4.985900    2.972800
H       3.534900   -5.494500    3.841100
C       3.104000   -4.215500    2.157300
H       2.046900   -4.125700    2.392200
C       3.094100   -3.400300   -1.330700
C       4.454400   -3.563400   -1.646600
C       4.830400   -4.175300   -2.836100
H       5.881800   -4.313400   -3.076800
C       3.838400   -4.623600   -3.720900
H       4.125400   -5.106100   -4.650900
C       2.489400   -4.457500   -3.410100
H       1.725400   -4.808200   -4.098000
C       2.109300   -3.844000   -2.206600
H       1.055300   -3.718700   -1.968700
C       5.984500    2.148900   -0.770700
H       7.029600    1.982000   -1.032900
C       3.497700    2.512700   -0.129500
H       2.452200    2.676400    0.141300
C       5.816000    3.031300    0.464400
C       4.470200    3.245900    0.801300
C       4.137800    4.111700    1.837000
H       3.097100    4.314400    2.072500
C       5.161000    4.731800    2.568300
H       4.909200    5.412200    3.377300
C       6.498400    4.489800    2.254800
H       7.286000    4.973100    2.825700
C       6.831900    3.640900    1.191000
H       7.873200    3.470900    0.929700
C       5.180000    2.835000   -1.880900
C       3.831600    3.032700   -1.533800
C       2.965600    3.672600   -2.413100
H       1.930000    3.853000   -2.131400
C       3.446200    4.105100   -3.658400
H       2.778600    4.614300   -4.348000
C       4.780500    3.898300   -4.006900
H       5.148700    4.240500   -4.969900
C       5.656300    3.263500   -3.113900
H       6.700700    3.120900   -3.380900
C       1.831500    0.036700   -2.875800
H       2.430000    0.702200   -2.258300
H       2.069000    0.242100   -3.914600
H       1.983200   -1.026600   -2.678000

56
23_12_ts, E=-4016.914521 a.u.
Pd     -0.006900   -0.598100   -0.921600
C       0.124900   -2.110200   -2.781600
C       1.302000   -1.647300   -2.122000
H      -0.070400   -1.727800   -3.777400
H       1.831200   -2.333900   -1.462900
H       1.910700   -0.907300   -2.639200
C      -0.239900   -3.567400   -2.562200
O      -0.117400   -4.178500   -1.533200
O      -0.701100   -4.035500   -3.742800
O       6.934900   -0.205500   -0.690400
O      -6.899900    0.381500   -0.046800
N       1.421600    0.359500    0.352900
N      -1.294100    0.559200    0.487400
C       0.901100    1.082900    1.283700
C      -0.595700    1.185700    1.366000
C       1.585900    1.905400    2.363700
H       2.672100    1.838100    2.304200
C      -1.038200    2.074300    2.520200
H      -2.124100    2.146900    2.586800
C       1.051800    3.329600    2.198300
C      -0.348800    3.420700    2.287600
C      -0.978400    4.661100    2.248300
H      -2.059000    4.734500    2.322300
C      -0.196900    5.815900    2.124200
H      -0.677800    6.789700    2.110600
C       1.193500    5.724700    2.029400
H       1.791100    6.627200    1.940300
C       1.827100    4.477100    2.060900
H       2.908300    4.408300    1.990100
C       1.014100    1.389600    3.686700
C      -0.386800    1.479400    3.769800
C      -1.048200    1.124800    4.941900
H      -2.129300    1.196800    5.009000
C      -0.298100    0.684200    6.038400
H      -0.803400    0.420400    6.962800
C       1.093400    0.594900    5.955600
H       1.666700    0.261900    6.815800
C       1.758800    0.944500    4.775000
H       2.840400    0.877600    4.714000
C       2.848700    0.257200    0.163000
C       3.485500    1.113200   -0.751400
C       4.852500    0.957700   -1.022000
C       5.601700   -0.036400   -0.389100
C       4.954800   -0.909500    0.487500
C       3.584000   -0.778400    0.761900
C       7.828800    0.524900    0.157100
H       8.837800    0.298900   -0.193000
H       7.648200    1.605400    0.086900
H       7.724900    0.214500    1.204800
C       5.368300    1.885100   -2.120000
H       6.428300    1.732200   -2.324600
C       2.843200    2.205400   -1.621400
H       1.780300    2.350600   -1.418500
C       3.661000    3.485300   -1.420100
C       5.029300    3.309100   -1.684400
C       5.911600    4.377800   -1.576600
H       6.969500    4.241900   -1.787600
C       5.420000    5.638300   -1.210700
H       6.102100    6.479900   -1.129600
C       4.058600    5.818400   -0.967300
H       3.681200    6.802400   -0.702700
C       3.170000    4.738800   -1.074200
H       2.108900    4.885000   -0.892000
C       4.481500    1.598800   -3.336800
C       3.113200    1.775400   -3.068400
C       2.169400    1.578300   -4.070500
H       1.111800    1.736200   -3.868900
C       2.596300    1.191000   -5.349700
H       1.866400    1.043200   -6.141000
C       3.953600    1.007100   -5.611900
H       4.278500    0.709000   -6.604500
C       4.905000    1.213100   -4.602500
H       5.962900    1.074900   -4.810300
C       3.061800   -1.914500    1.655300
H       1.996800   -1.830700    1.882100
C       5.593700   -2.136100    1.133700
H       6.655100   -2.220100    0.898600
C       3.933900   -1.938700    2.914800
C       5.305400   -2.046300    2.630400
C       6.236300   -2.109500    3.660800
H       7.297000   -2.199100    3.439400
C       5.792100   -2.078200    4.989700
H       6.512900   -2.133200    5.800500
C       4.428900   -1.997400    5.273100
H       4.089500   -1.997400    6.305400
C       3.491000   -1.930500    4.232400
H       2.429000   -1.880900    4.456300
C       3.404500   -3.207700    0.902800
C       4.776300   -3.326800    0.621900
C       5.262800   -4.440600   -0.050400
H       6.323800   -4.532400   -0.268000
C       4.368700   -5.446600   -0.445000
H       4.741800   -6.321100   -0.970600
C       3.007900   -5.330200   -0.164700
H       2.317900   -6.109800   -0.473800
C       2.518000   -4.206100    0.517000
H       1.456500   -4.121100    0.730900
C      -2.729900    0.588800    0.448000
C      -3.396600    1.514400   -0.374100
C      -4.788400    1.436100   -0.531000
C      -5.533200    0.445600    0.113000
C      -4.867000   -0.470800    0.928900
C      -3.473900   -0.416100    1.089700
C      -7.333300   -0.445700   -1.133200
H      -8.424300   -0.403800   -1.133800
H      -6.950500   -0.074900   -2.092700
H      -7.004700   -1.484000   -0.999300
C      -2.778200    2.627700   -1.235500
H      -1.693800    2.703500   -1.129600
C      -5.353100    2.470700   -1.500800
H      -6.436700    2.397600   -1.597400
C      -3.498000    3.930500   -0.870300
C      -4.893000    3.838400   -0.999300
C      -5.701100    4.936200   -0.728400
H      -6.781000    4.861900   -0.826700
C      -5.106800    6.144200   -0.339600
H      -5.730600    7.008400   -0.129800
C      -3.719300    6.245000   -0.238700
H      -3.264200    7.191200    0.041200
C      -2.906100    5.134800   -0.507800
H      -1.825300    5.219300   -0.439300
C      -3.210300    2.324900   -2.675600
C      -4.606900    2.240500   -2.819100
C      -5.170000    1.989100   -4.064100
H      -6.249800    1.933600   -4.179200
C      -4.332700    1.823100   -5.177300
H      -4.767600    1.631200   -6.154000
C      -2.948800    1.917300   -5.038000
H      -2.307100    1.804900   -5.907500
C      -2.380500    2.172500   -3.780500
H      -1.301900    2.271600   -3.676500
C      -5.519400   -1.647700    1.651000
H      -6.603000   -1.656800    1.529400
C      -2.942200   -1.584200    1.934700
H      -1.857600   -1.567800    2.060900
C      -5.087100   -1.562000    3.113400
C      -3.691900   -1.545800    3.269800
C      -3.129000   -1.554300    4.540800
H      -2.050000   -1.574200    4.665500
C      -3.969500   -1.547100    5.663100
H      -3.537500   -1.559400    6.660200
C      -5.355500   -1.536500    5.506400
H      -6.000700   -1.531400    6.380200
C      -5.921800   -1.549900    4.224700
H      -7.001800   -1.560900    4.101600
C      -4.831100   -2.893900    1.084600
C      -3.432800   -2.855300    1.228900
C      -2.648300   -3.904900    0.765900
H      -1.567300   -3.881700    0.874600
C      -3.267200   -5.003200    0.149800
H      -2.656800   -5.822400   -0.218100
C      -4.653700   -5.043700    0.011200
H      -5.127700   -5.900300   -0.459700
C      -5.444700   -3.984300    0.480900
H      -6.526800   -4.021900    0.379900
C      -1.750300   -1.366600   -2.121100
H      -2.186400   -1.772900   -1.206900
H      -2.072500   -1.971200   -2.963900
H      -2.007600   -0.325600   -2.331300
Br     -1.218800   -5.896000   -3.761100

57
23_21_ts, E=-4016.907574 a.u.
Pd      0.204800    0.152500   -1.378300
C      -1.181600    0.687800   -2.867300
C      -0.007100    0.711200   -3.669100
H      -1.593500    1.623600   -2.499500
H       0.035700   -0.022900   -4.464800
H       0.480700    1.661300   -3.862400
C      -2.187700   -0.358400   -3.265900
O      -1.931100   -1.413200   -3.790800
O      -3.417300    0.151900   -3.016700
O      -6.631600   -0.040500    0.292400
O       7.153700   -0.248300   -1.198700
N      -0.995400    0.185600    0.440500
N       1.720500    0.038000    0.246400
C      -0.295300    0.209200    1.523900
C       1.200100    0.170900    1.414300
C      -0.747600    0.295200    2.976500
H      -1.833500    0.304600    3.068700
C       1.877600    0.274800    2.771000
H       2.964500    0.265500    2.686700
C      -0.080700   -0.865500    3.718900
C       1.320400   -0.882100    3.601900
C       2.078500   -1.820200    4.296000
H       3.160200   -1.833000    4.204800
C       1.426300   -2.735300    5.130700
H       2.009300   -3.459600    5.691900
C       0.036200   -2.709100    5.260000
H      -0.459800   -3.413000    5.921700
C      -0.727100   -1.775100    4.549600
H      -1.807200   -1.758300    4.652500
C      -0.078100    1.560200    3.523500
C       1.324100    1.547600    3.415300
C       2.083100    2.578200    3.961400
H       3.166100    2.563600    3.888400
C       1.431300    3.625900    4.622300
H       2.015700    4.426400    5.066700
C       0.038800    3.638400    4.729700
H      -0.456400    4.448700    5.256800
C      -0.725600    2.603900    4.177800
H      -1.806900    2.610700    4.270600
C      -2.439600    0.139200    0.472700
C      -3.099400   -1.103900    0.513600
C      -4.501700   -1.150900    0.476000
C      -5.257200    0.017900    0.369800
C      -4.594000    1.243700    0.288300
C      -3.195000    1.318700    0.353300
C      -7.297600    0.043700    1.557100
H      -8.367200   -0.012600    1.345700
H      -7.008800   -0.786700    2.214400
H      -7.072000    0.991300    2.063300
C      -5.073300   -2.565300    0.510900
H      -6.163200   -2.569700    0.477600
C      -2.481800   -2.510900    0.564500
H      -1.390000   -2.504800    0.589300
C      -3.093400   -3.230500    1.775100
C      -4.498800   -3.238000    1.756700
C      -5.214900   -3.883000    2.757600
H      -6.302000   -3.893200    2.737300
C      -4.520900   -4.547200    3.778800
H      -5.073300   -5.060600    4.560700
C      -3.127000   -4.573000    3.777300
H      -2.594100   -5.114600    4.554200
C      -2.406100   -3.915000    2.769500
H      -1.320600   -3.949500    2.765300
C      -4.440400   -3.316400   -0.664100
C      -3.036900   -3.273800   -0.645800
C      -2.301700   -3.944600   -1.614700
H      -1.214600   -3.917700   -1.600000
C      -2.975400   -4.666000   -2.609300
H      -2.407300   -5.190300   -3.372000
C      -4.368700   -4.716500   -2.620800
H      -4.883800   -5.285500   -3.389600
C      -5.110200   -4.037900   -1.643900
H      -6.196500   -4.080800   -1.649300
C      -2.690200    2.769900    0.257300
H      -1.603700    2.855300    0.331100
C      -5.272300    2.595000    0.092000
H      -6.356100    2.504300    0.013400
C      -3.417500    3.575000    1.343500
C      -4.816300    3.472500    1.257700
C      -5.630300    4.168600    2.143200
H      -6.712600    4.093500    2.071100
C      -5.042100    4.989000    3.116000
H      -5.671700    5.540800    3.808100
C      -3.655200    5.116100    3.181800
H      -3.206200    5.774100    3.921000
C      -2.834900    4.410600    2.288800
H      -1.755500    4.524300    2.332800
C      -3.240100    3.330800   -1.058900
C      -4.637100    3.216700   -1.155600
C      -5.304000    3.692500   -2.277400
H      -6.384500    3.603000   -2.354000
C      -4.570900    4.301600   -3.305900
H      -5.087300    4.678500   -4.184000
C      -3.187900    4.441800   -3.198300
H      -2.629500    4.936800   -3.988100
C      -2.515000    3.957600   -2.066500
H      -1.438700    4.091100   -1.969800
C       3.138400   -0.021400    0.023600
C       3.769700   -1.268200   -0.117900
C       5.114400   -1.335500   -0.511900
C       5.838300   -0.175900   -0.797600
C       5.206200    1.061900   -0.657900
C       3.867300    1.150900   -0.247700
C       7.339300   -0.367900   -2.614300
H       8.417200   -0.422200   -2.778300
H       6.861400   -1.275700   -3.003800
H       6.930000    0.502000   -3.143800
C       3.142400   -2.660900    0.048000
H       2.092600   -2.628100    0.346800
C       5.635600   -2.763300   -0.659000
H       6.686300   -2.791700   -0.949400
C       4.017200   -3.421900    1.049800
C       5.368800   -3.463700    0.672500
C       6.300700   -4.130300    1.459100
H       7.347100   -4.160400    1.166300
C       5.874000   -4.773700    2.628500
H       6.594900   -5.300900    3.246800
C       4.527400   -4.752500    2.991900
H       4.200600   -5.270700    3.889400
C       3.589400   -4.075300    2.199700
H       2.540000   -4.068300    2.480400
C       3.351400   -3.371400   -1.294800
C       4.703500   -3.430400   -1.675900
C       5.071800   -4.054700   -2.861300
H       6.118100   -4.111800   -3.152200
C       4.081000   -4.624200   -3.674900
H       4.362800   -5.116700   -4.601100
C       2.740500   -4.569700   -3.295500
H       1.978900   -5.020700   -3.925200
C       2.369600   -3.942700   -2.096400
H       1.325000   -3.916300   -1.793500
C       5.831300    2.412200   -0.997800
H       6.873300    2.318800   -1.305100
C       3.355300    2.601300   -0.249500
H       2.313700    2.692400    0.065700
C       5.652000    3.300400    0.231900
C       4.310500    3.417400    0.628400
C       3.960900    4.262900    1.675100
H       2.920000    4.385600    1.960200
C       4.966500    4.966100    2.353800
H       4.701200    5.631700    3.170600
C       6.302400    4.824800    1.978400
H       7.076200    5.372400    2.508700
C       6.650800    3.992800    0.906100
H       7.689100    3.898700    0.598700
C       4.928700    3.016000   -2.080200
C       3.586300    3.119500   -1.674400
C       2.636100    3.677700   -2.522300
H       1.604100    3.787400   -2.194600
C       3.026400    4.122000   -3.794800
H       2.293000    4.570100   -4.459600
C       4.355500    4.007500   -4.201600
H       4.653500    4.358500   -5.185400
C       5.315500    3.455900   -3.340600
H       6.354500    3.386200   -3.653400
C       1.814400   -0.109200   -2.892100
H       2.484400    0.589900   -2.397400
H       2.000400   -0.081400   -3.960600
H       1.912600   -1.144700   -2.556100
Br     -4.894800   -0.879500   -3.692300

58
24_12_ts, E=-4463.927960 a.u.
Pd     -0.000700   -0.363300   -1.207200
C       0.195700   -1.168300   -3.463800
C       1.350200   -0.921200   -2.662000
H       0.002600   -0.484800   -4.283600
H       1.892300   -1.775100   -2.258300
H       1.942500   -0.037000   -2.891600
C      -0.131500   -2.617900   -3.742600
O       0.012500   -3.545700   -2.995200
O      -0.608700   -2.675200   -5.023200
Cl     -1.045800   -4.259200   -5.570500
O       6.917900    0.093700   -0.727800
O      -6.928900    0.082400   -0.218200
N       1.382000    0.143800    0.345600
N      -1.340100    0.222000    0.478500
C       0.827900    0.499400    1.453300
C      -0.672400    0.531900    1.532100
C       1.473600    0.927100    2.761700
H       2.562100    0.910800    2.707100
C      -1.156300    0.967800    2.908100
H      -2.244600    0.986700    2.971500
C       0.897800    2.310000    3.072800
C      -0.505900    2.330600    3.157100
C      -1.173100    3.495900    3.522800
H      -2.256200    3.512900    3.593700
C      -0.426200    4.644500    3.810300
H      -0.936800    5.553700    4.113900
C       0.967400    4.625400    3.720200
H       1.537800    5.520100    3.952000
C       1.638900    3.456100    3.345000
H       2.722400    3.442300    3.278400
C       0.901700   -0.018600    3.820800
C      -0.502200    0.002400    3.898100
C      -1.167000   -0.744500    4.866300
H      -2.250600   -0.727100    4.929100
C      -0.417200   -1.510500    5.766300
H      -0.925600   -2.084300    6.535600
C       0.977300   -1.530900    5.689800
H       1.550000   -2.120200    6.400000
C       1.646200   -0.786100    4.711700
H       2.730100   -0.800900    4.656200
C       2.813800    0.146400    0.162000
C       3.433900    1.274800   -0.400600
C       4.806900    1.251600   -0.684000
C       5.578400    0.120700   -0.409000
C       4.949200   -1.010900    0.113500
C       3.573200   -1.012000    0.393200
C       7.785300    0.518100    0.329700
H       8.802700    0.445900   -0.059700
H       7.576100    1.555100    0.622600
H       7.682100   -0.127900    1.211100
C       5.305600    2.505900   -1.397900
H       6.371100    2.455700   -1.623700
C       2.768600    2.580400   -0.864200
H       1.700400    2.624100   -0.642500
C       3.548600    3.736900   -0.230500
C       4.923400    3.692100   -0.515100
C       5.774600    4.682400   -0.038900
H       6.837700    4.650200   -0.265000
C       5.245100    5.734200    0.721300
H       5.902800    6.515000    1.092500
C       3.877200    5.790000    0.987500
H       3.470400    6.618200    1.561200
C       3.020000    4.788900    0.508400
H       1.953700    4.840400    0.710800
C       4.437300    2.624400   -2.655200
C       3.062400    2.668400   -2.366700
C       2.133000    2.797700   -3.392900
H       1.069800    2.854400   -3.168300
C       2.581100    2.872900   -4.720400
H       1.862400    2.983000   -5.527800
C       3.945200    2.819600   -5.005700
H       4.286500    2.880200   -6.035000
C       4.882000    2.696600   -3.969500
H       5.945000    2.661200   -4.193300
C       3.076800   -2.393700    0.847600
H       2.008400   -2.416200    1.072700
C       5.617400   -2.367400    0.321900
H       6.682300   -2.342500    0.089000
C       3.940700   -2.816600    2.040300
C       5.316600   -2.790200    1.757900
C       6.241800   -3.171900    2.722500
H       7.306100   -3.157000    2.500500
C       5.787900   -3.597300    3.978400
H       6.504500   -3.902800    4.735500
C       4.421100   -3.648600    4.251000
H       4.074900   -4.001900    5.218500
C       3.488800   -3.260200    3.277900
H       2.424400   -3.314100    3.488700
C       3.460600   -3.352500   -0.287700
C       4.837000   -3.337500   -0.571100
C       5.358700   -4.150700   -1.569000
H       6.423200   -4.138900   -1.788500
C       4.495700   -4.989000   -2.290000
H       4.896500   -5.628500   -3.071400
C       3.130600   -5.006900   -2.007300
H       2.465000   -5.655800   -2.568700
C       2.605100   -4.186900   -0.997200
H       1.540700   -4.205400   -0.781700
C      -2.775600    0.224900    0.418900
C      -3.462200    1.355300   -0.058300
C      -4.848300    1.296400   -0.266100
C      -5.567500    0.126200   -0.013200
C      -4.881400   -0.993600    0.460900
C      -3.493500   -0.958000    0.665400
C      -7.320000   -0.339500   -1.530300
H      -8.411600   -0.329000   -1.542600
H      -6.936900    0.344100   -2.298700
H      -6.959100   -1.352800   -1.747200
C      -2.870400    2.711000   -0.477300
H      -1.790900    2.776100   -0.325500
C      -5.434700    2.582300   -0.842900
H      -6.513700    2.516400   -0.985000
C      -3.639400    3.792900    0.289000
C      -5.028400    3.711500    0.102400
C      -5.877200    4.629800    0.708900
H      -6.952600    4.563500    0.564900
C      -5.330000    5.650400    1.497800
H      -5.985900    6.374700    1.972300
C      -3.948300    5.749300    1.660700
H      -3.529700    6.556900    2.255300
C      -3.094000    4.818900    1.051900
H      -2.017800    4.904900    1.171300
C      -3.272200    2.901700   -1.945100
C      -4.662900    2.832100   -2.142900
C      -5.199900    3.000900   -3.413100
H      -6.275500    2.957700   -3.566700
C      -4.342200    3.244600   -4.496100
H      -4.756800    3.382300   -5.490600
C      -2.964400    3.324800   -4.299200
H      -2.307400    3.531300   -5.139500
C      -2.422600    3.155300   -3.015800
H      -1.349600    3.243900   -2.857900
C      -5.502700   -2.363400    0.725100
H      -6.583400   -2.361100    0.580000
C      -2.933800   -2.328000    1.079500
H      -1.852400   -2.324900    1.231800
C      -5.095100   -2.766200    2.140900
C      -3.703800   -2.764600    2.329400
C      -3.159600   -3.186000    3.537200
H      -2.082500   -3.216300    3.675600
C      -4.016300   -3.582200    4.574100
H      -3.598900   -3.918400    5.519400
C      -5.399400   -3.558400    4.394500
H      -6.057100   -3.867100    5.202000
C      -5.946000   -3.153800    3.169300
H      -7.022900   -3.152900    3.022000
C      -4.763000   -3.323400   -0.212400
C      -3.369200   -3.297600   -0.027100
C      -2.541800   -4.105300   -0.798300
H      -1.464200   -4.092100   -0.658300
C      -3.112300   -4.944200   -1.767700
H      -2.468200   -5.571900   -2.376100
C      -4.494300   -4.972700   -1.948400
H      -4.930700   -5.629900   -2.695200
C      -5.328800   -4.159400   -1.166900
H      -6.407200   -4.190000   -1.303100
C      -1.706600   -0.718600   -2.636700
H      -2.148000   -1.409700   -1.916400
H      -2.004900   -1.016000   -3.637800
H      -1.980200    0.330100   -2.497500

59
24_21_ts, E=-4463.922846 a.u.
Pd     -0.156600   -0.175000   -1.463700
C       1.163800   -0.714900   -3.014100
C      -0.051300   -0.793100   -3.747800
H       1.623900   -1.627700   -2.644500
H      -0.160400   -0.081900   -4.558100
H      -0.519900   -1.761500   -3.889500
C       2.108500    0.351300   -3.479700
O       1.811800    1.373600   -4.040500
O       3.378900   -0.096000   -3.231100
Cl      4.635300    0.901000   -3.871600
O       6.761200    0.094500   -0.178100
O      -7.091000    0.158700   -0.908900
N       1.142300   -0.131800    0.285300
N      -1.582300   -0.028300    0.234800
C       0.502400   -0.126900    1.405500
C      -0.997100   -0.108900    1.376700
C       1.034200   -0.159400    2.833000
H       2.123600   -0.155600    2.865500
C      -1.598300   -0.169400    2.771500
H      -2.688200   -0.173100    2.746900
C       0.396300    1.020900    3.569900
C      -1.009100    1.021300    3.529100
C      -1.738300    1.977200    4.229800
H      -2.823400    1.977500    4.197400
C      -1.051400    2.927600    4.994300
H      -1.610700    3.666700    5.560300
C       0.343900    2.918000    5.048300
H       0.867600    3.649700    5.656400
C       1.077400    1.965500    4.331000
H       2.161500    1.961700    4.375300
C       0.409500   -1.410600    3.458600
C      -0.996500   -1.413800    3.428000
C      -1.713400   -2.431500    4.050100
H      -2.798800   -2.428900    4.037200
C      -1.014900   -3.450300    4.708700
H      -1.565300   -4.240000    5.211700
C       0.381400   -3.447500    4.738100
H       0.913600   -4.235300    5.263300
C       1.103300   -2.426100    4.109800
H       2.188100   -2.420900    4.141800
C       2.586000   -0.080200    0.237900
C       3.244700    1.163800    0.205700
C       4.642900    1.209300    0.090200
C       5.393800    0.038100   -0.022700
C       4.729200   -1.189600   -0.031500
C       3.336100   -1.262600    0.112200
C       7.497400    0.048000    1.049200
H       8.553300    0.097800    0.776200
H       7.244800    0.897600    1.696600
H       7.302200   -0.884100    1.595200
C       5.213600    2.623600    0.048500
H       6.300000    2.626400   -0.044700
C       2.628900    2.572300    0.246100
H       1.540000    2.567000    0.331000
C       3.305100    3.329700    1.397700
C       4.707300    3.336300    1.301600
C       5.476600    4.012800    2.240400
H       6.560900    4.021900    2.159900
C       4.838900    4.709400    3.276600
H       5.432800    5.247400    4.010100
C       3.447000    4.735600    3.351100
H       2.957000    5.302200    4.138400
C       2.672600    4.046100    2.406100
H       1.588500    4.080900    2.460400
C       4.516400    3.335000   -1.114600
C       3.116100    3.295600   -1.017000
C       2.328500    3.934100   -1.966500
H       1.243900    3.912000   -1.889900
C       2.946300    4.616400   -3.023100
H       2.336900    5.114300   -3.771500
C       4.336800    4.661100   -3.115300
H       4.808600    5.198900   -3.932700
C       5.131400    4.017400   -2.156400
H       6.215700    4.056900   -2.224100
C       2.828900   -2.715900    0.083200
H       1.748100   -2.799500    0.218200
C       5.397900   -2.545800   -0.227800
H       6.475500   -2.457100   -0.368000
C       3.615500   -3.491500    1.149000
C       5.007300   -3.392000    0.983700
C       5.869400   -4.064400    1.841700
H       6.946000   -3.991700    1.708400
C       5.336200   -4.857700    2.867200
H       6.003400   -5.391100    3.538300
C       3.955100   -4.981800    3.012900
H       3.548000   -5.618800    3.793500
C       3.086300   -4.300200    2.147700
H       2.011100   -4.411100    2.254700
C       3.306700   -3.310800   -1.246300
C       4.696200   -3.199300   -1.422400
C       5.301000   -3.702200   -2.567300
H       6.375400   -3.614100   -2.705700
C       4.513300   -4.336200   -3.538900
H       4.981200   -4.734100   -4.434700
C       3.138500   -4.473600   -3.352200
H       2.538300   -4.987800   -4.097700
C       2.528000   -3.961700   -2.197200
H       1.458800   -4.092100   -2.038500
C      -3.011000    0.009900    0.089100
C      -3.662000    1.245500   -0.061400
C      -5.027300    1.287200   -0.380900
C      -5.754300    0.111800   -0.581700
C      -5.102600   -1.114800   -0.433200
C      -3.741500   -1.177600   -0.097800
C      -7.358600    0.221900   -2.315100
H      -8.444600    0.261700   -2.418600
H      -6.912500    1.117300   -2.766000
H      -6.972000   -0.665000   -2.833400
C      -3.040400    2.648300    0.017500
H      -1.975300    2.635300    0.257800
C      -5.570100    2.704300   -0.551500
H      -6.635600    2.713500   -0.783300
C      -3.865300    3.439700    1.037800
C      -5.236300    3.456700    0.735800
C      -6.129300    4.145500    1.548000
H      -7.190600    4.156400    1.313500
C      -5.644100    4.836300    2.666500
H      -6.334500    5.381000    3.304100
C      -4.279200    4.839400    2.954100
H      -3.907800    5.393900    3.811600
C      -3.380400    4.139800    2.136400
H      -2.316800    4.151600    2.357600
C      -3.331100    3.305800   -1.337200
C      -4.702900    3.339800   -1.643500
C      -5.143000    3.915700   -2.828900
H      -6.204400    3.953800   -3.062500
C      -4.204800    4.461400   -3.717700
H      -4.542800    4.916200   -4.644400
C      -2.844700    4.431300   -3.412800
H      -2.123900    4.863700   -4.100900
C      -2.401100    3.853300   -2.213700
H      -1.340900    3.845900   -1.969700
C      -5.732200   -2.481900   -0.687300
H      -6.791000   -2.408400   -0.937200
C      -3.215500   -2.622900   -0.076700
H      -2.156700   -2.693900    0.180900
C      -5.473500   -3.322800    0.561400
C      -4.110300   -3.414300    0.883700
C      -3.692500   -4.218500    1.937800
H      -2.635700   -4.322300    2.166300
C      -4.650100   -4.904700    2.698300
H      -4.331500   -5.538200    3.521600
C      -6.006800   -4.787800    2.396200
H      -6.743100   -5.322100    2.989600
C      -6.424700   -3.998200    1.316700
H      -7.479900   -3.923700    1.066700
C      -4.887000   -3.117700   -1.797300
C      -3.522600   -3.194900   -1.466300
C      -2.616800   -3.775700   -2.347000
H      -1.566500   -3.864600   -2.075800
C      -3.074900   -4.269700   -3.577900
H      -2.376200   -4.735500   -4.267500
C      -4.426300   -4.181500   -3.911000
H      -4.776600   -4.570900   -4.862600
C      -5.341100   -3.606800   -3.016400
H      -6.397000   -3.557600   -3.271000
C      -1.854300   -0.004000   -2.891800
H      -2.474000   -0.705500   -2.338500
H      -2.097100   -0.074100   -3.947000
H      -1.965600    1.039000   -2.584600

60
25_12_ts, E=-4096.602111 a.u.
Pd     -0.007400   -0.308000   -1.247100
C       0.150300   -1.033500   -3.540000
C       1.317000   -0.804500   -2.747700
H      -0.052400   -0.343400   -4.351900
H       1.871000   -1.668000   -2.381600
H       1.902600    0.087000   -2.965000
C      -0.199400   -2.459800   -3.824300
O       0.049600   -3.433600   -3.180700
O      -0.910900   -2.523000   -5.048900
C      -1.326600   -3.705500   -5.431600
N      -1.727200   -4.724500   -5.822000
O       6.910800    0.139300   -0.825300
O      -6.916800    0.083100   -0.244600
N       1.389100    0.100800    0.316900
N      -1.331100    0.180900    0.471100
C       0.843200    0.391300    1.447800
C      -0.656800    0.423500    1.538100
C       1.497700    0.741200    2.774700
H       2.585800    0.726200    2.712800
C      -1.131800    0.777100    2.939600
H      -2.219700    0.794000    3.010000
C       0.926100    2.104900    3.167400
C      -0.477000    2.122100    3.263300
C      -1.139700    3.265400    3.699900
H      -2.222200    3.279400    3.780200
C      -0.388900    4.395000    4.046100
H      -0.895600    5.286000    4.405300
C       1.004000    4.380200    3.943100
H       1.577200    5.260000    4.220200
C       1.670900    3.233500    3.496900
H       2.753800    3.222700    3.420500
C       0.929600   -0.264000    3.780100
C      -0.473900   -0.247200    3.865300
C      -1.135200   -1.052200    4.788400
H      -2.218600   -1.038900    4.856300
C      -0.381900   -1.871100    5.637200
H      -0.887000   -2.491000    6.372100
C       1.012600   -1.885200    5.555100
H       1.587900   -2.515300    6.227000
C       1.677700   -1.082700    4.621200
H       2.761400   -1.093100    4.561400
C       2.819200    0.118200    0.118700
C       3.424500    1.277500   -0.395500
C       4.794000    1.279100   -0.695500
C       5.576000    0.141000   -0.487900
C       4.960900   -1.019500   -0.014500
C       3.588900   -1.044900    0.284300
C       7.790800    0.513700    0.241100
H       8.802900    0.467800   -0.165600
H       7.580100    1.532900    0.590000
H       7.703300   -0.177700    1.089100
C       5.276100    2.572400   -1.348800
H       6.339400    2.541800   -1.588300
C       2.744900    2.599900   -0.784400
H       1.679000    2.624400   -0.549400
C       3.523800    3.727400   -0.099200
C       4.895500    3.708100   -0.401100
C       5.745200    4.678200    0.117600
H       6.805700    4.666400   -0.121800
C       5.217100    5.683500    0.939100
H       5.873500    6.448500    1.344000
C       3.852200    5.713800    1.224400
H       3.446500    6.506600    1.846900
C       2.996500    4.733300    0.702100
H       1.932500    4.765000    0.919900
C       4.393200    2.748800   -2.588700
C       3.021400    2.767100   -2.283500
C       2.079800    2.941000   -3.292100
H       1.018700    2.978100   -3.053800
C       2.512700    3.087700   -4.618700
H       1.784300    3.234200   -5.411700
C       3.873900    3.059900   -4.920900
H       4.203500    3.176300   -5.949300
C       4.822900    2.891500   -3.902300
H       5.883500    2.876100   -4.138900
C       3.110000   -2.450700    0.680600
H       2.045500   -2.492500    0.921500
C       5.641600   -2.378900    0.117300
H       6.702400   -2.334400   -0.130900
C       3.996000   -2.923700    1.838100
C       5.366900   -2.872500    1.535900
C       6.310300   -3.294300    2.465600
H       7.370800   -3.260100    2.227900
C       5.879600   -3.785700    3.705500
H       6.610400   -4.122900    4.435000
C       4.517700   -3.862900    3.995900
H       4.189600   -4.268300    4.949100
C       3.567200   -3.434100    3.057900
H       2.506700   -3.509800    3.281000
C       3.483000   -3.353400   -0.503200
C       4.854200   -3.312200   -0.808300
C       5.366500   -4.076600   -1.848800
H       6.427000   -4.044700   -2.085100
C       4.500000   -4.894000   -2.589200
H       4.893700   -5.496500   -3.402900
C       3.140700   -4.941300   -2.282500
H       2.474000   -5.578800   -2.855900
C       2.624700   -4.169400   -1.230600
H       1.565900   -4.214300   -0.991700
C      -2.766600    0.188900    0.414800
C      -3.453200    1.347600    0.010100
C      -4.838400    1.300100   -0.205600
C      -5.556700    0.114900   -0.032000
C      -4.870600   -1.032500    0.370900
C      -3.483500   -1.008600    0.583000
C      -7.304100   -0.256600   -1.581700
H      -8.395700   -0.247900   -1.595600
H      -6.921200    0.475100   -2.304600
H      -6.940300   -1.253400   -1.860900
C      -2.862600    2.728500   -0.319600
H      -1.783600    2.786200   -0.160100
C      -5.425300    2.618800   -0.701600
H      -6.503700    2.560000   -0.851400
C      -3.636300    3.758300    0.511100
C      -5.024400    3.686500    0.314800
C      -5.877200    4.563100    0.975100
H      -6.951900    4.504200    0.823400
C      -5.334700    5.532900    1.828700
H      -5.993600    6.224500    2.345800
C      -3.953700    5.624000    2.002000
H      -3.538800    6.393500    2.647400
C      -3.095400    4.735500    1.338600
H      -2.019800    4.816500    1.466000
C      -3.259600    3.011400   -1.773700
C      -4.649500    2.951700   -1.980500
C      -5.182300    3.199900   -3.239400
H      -6.257200    3.164500   -3.399500
C      -4.321400    3.514300   -4.301600
H      -4.733000    3.714700   -5.286600
C      -2.944500    3.585900   -4.094700
H      -2.285400    3.849100   -4.917300
C      -2.406800    3.335900   -2.822700
H      -1.335000    3.420400   -2.654600
C      -5.490600   -2.417600    0.540900
H      -6.570400   -2.407600    0.390300
C      -2.923800   -2.402200    0.911300
H      -1.843300   -2.407800    1.069900
C      -5.089800   -2.910700    1.929900
C      -3.699900   -2.917600    2.126800
C      -3.161500   -3.410200    3.310000
H      -2.085100   -3.445800    3.453300
C      -4.023200   -3.872100    4.315100
H      -3.610700   -4.264500    5.240600
C      -5.405200   -3.841800    4.128100
H      -6.066900   -4.202000    4.910700
C      -5.945700   -3.363600    2.927000
H      -7.021800   -3.356300    2.773500
C      -4.743800   -3.311200   -0.455100
C      -3.351600   -3.298800   -0.258500
C      -2.519500   -4.056400   -1.075100
H      -1.443800   -4.061800   -0.917900
C      -3.082100   -4.824400   -2.106500
H      -2.438400   -5.411500   -2.754500
C      -4.462900   -4.834100   -2.301800
H      -4.891500   -5.434100   -3.099200
C      -5.302500   -4.077500   -1.470800
H      -6.379900   -4.097200   -1.617200
C      -1.736500   -0.558000   -2.689400
H      -2.194300   -1.260200   -1.990800
H      -2.060600   -0.797600   -3.697700
H      -1.958600    0.495500   -2.501300

61
25_21_ts, E=-4096.600561 a.u.
Pd     -0.127000   -0.150100   -1.449800
C       1.197000   -0.700900   -3.012000
C      -0.026500   -0.766100   -3.732700
H       1.647100   -1.613300   -2.629100
H      -0.133600   -0.060500   -4.548200
H      -0.509400   -1.728700   -3.863800
C       2.153600    0.328800   -3.482700
O       1.937600    1.315100   -4.124900
O       3.464300   -0.076600   -3.126600
C       4.470900    0.581600   -3.637400
N       5.424100    1.091700   -4.065600
O       6.755100    0.170900   -0.353500
O      -7.064900    0.034100   -0.911700
N       1.164400   -0.113900    0.296200
N      -1.555700   -0.020000    0.241600
C       0.525900   -0.100200    1.416500
C      -0.972400   -0.089600    1.386000
C       1.060400   -0.116100    2.841700
H       2.149800   -0.105300    2.871800
C      -1.573100   -0.144500    2.781300
H      -2.662900   -0.155200    2.758100
C       0.415500    1.069600    3.563100
C      -0.990100    1.058200    3.525900
C      -1.724400    2.018800    4.214900
H      -2.809600    2.009500    4.187400
C      -1.042500    2.987800    4.960100
H      -1.605800    3.731100    5.516700
C       0.353300    2.993100    5.006300
H       0.872700    3.740700    5.598500
C       1.092000    2.034400    4.303000
H       2.176500    2.041100    4.341500
C       0.444100   -1.366000    3.477700
C      -0.961900   -1.379800    3.446400
C      -1.671600   -2.400500    4.072000
H      -2.757000   -2.407300    4.057100
C      -0.965700   -3.410700    4.735700
H      -1.510400   -4.202400    5.241700
C       0.430700   -3.397500    4.765800
H       0.968100   -4.179000    5.295000
C       1.145400   -2.373800    4.133100
H       2.230200   -2.360400    4.165000
C       2.606300   -0.050400    0.237600
C       3.245000    1.201900    0.169300
C       4.634100    1.265800   -0.022000
C       5.399100    0.102600   -0.133900
C       4.753800   -1.134900   -0.079700
C       3.367400   -1.224900    0.110100
C       7.548200    0.214500    0.838100
H       8.588100    0.273700    0.511400
H       7.303300    1.094000    1.447300
H       7.403300   -0.689100    1.444600
C       5.172000    2.687500   -0.150100
H       6.248400    2.706400   -0.322400
C       2.608100    2.600200    0.228800
H       1.528400    2.578600    0.392500
C       3.350400    3.390100    1.315800
C       4.741200    3.423700    1.117400
C       5.561800    4.130000    1.988600
H       6.636900    4.160500    1.828800
C       4.986500    4.826900    3.060300
H       5.620400    5.387300    3.741500
C       3.603500    4.823500    3.237800
H       3.160600    5.389400    4.053000
C       2.777500    4.106000    2.359800
H       1.699600    4.120200    2.491700
C       4.379100    3.346600   -1.284700
C       2.990400    3.299800   -1.080600
C       2.124900    3.903100   -1.984600
H       1.050100    3.883100   -1.816900
C       2.653500    4.550600   -3.109600
H       1.984800    5.022400   -3.823800
C       4.031600    4.588900   -3.316300
H       4.434700    5.085800   -4.193700
C       4.904300    3.985600   -2.400700
H       5.977300    4.011000   -2.567500
C       2.878400   -2.684500    0.115800
H       1.803300   -2.780200    0.284700
C       5.435000   -2.485100   -0.275000
H       6.506500   -2.383900   -0.448900
C       3.706900   -3.433700    1.168200
C       5.091500   -3.318400    0.959300
C       5.988000   -3.963900    1.802500
H       7.059100   -3.878400    1.636200
C       5.496700   -4.745500    2.857300
H       6.190900   -5.257600    3.517400
C       4.122300   -4.884900    3.047300
H       3.747900   -5.512800    3.851300
C       3.218800   -4.230600    2.197000
H       2.148700   -4.354300    2.337500
C       3.323300   -3.288100   -1.221000
C       4.705600   -3.161000   -1.440600
C       5.280700   -3.661700   -2.602000
H       6.348700   -3.559700   -2.775200
C       4.470800   -4.310200   -3.545700
H       4.915600   -4.706500   -4.453800
C       3.104100   -4.463700   -3.315600
H       2.487700   -4.989800   -4.039300
C       2.523300   -3.952800   -2.144500
H       1.461200   -4.095800   -1.951700
C      -2.984900   -0.009700    0.092700
C      -3.667000    1.209600   -0.055600
C      -5.032800    1.215000   -0.376900
C      -5.728400    0.021400   -0.582500
C      -5.045200   -1.188400   -0.436200
C      -3.684100   -1.215800   -0.097800
C      -7.333000    0.094500   -2.318100
H      -8.419600    0.106000   -2.422200
H      -6.910400    1.002700   -2.765800
H      -6.922900   -0.780500   -2.838600
C      -3.084700    2.629100    0.027900
H      -2.019900    2.645300    0.270000
C      -5.614400    2.616600   -0.544200
H      -6.679400    2.596700   -0.777300
C      -3.932700    3.395600    1.048800
C      -5.303200    3.374500    0.745400
C      -6.216000    4.037600    1.557100
H      -7.277000    4.019000    1.321600
C      -5.751300    4.741800    2.675900
H      -6.457200    5.266800    3.313100
C      -4.387100    4.784400    2.963800
H      -4.032100    5.350500    3.820600
C      -3.468200    4.110500    2.146700
H      -2.405400    4.154500    2.367100
C      -3.392200    3.283400   -1.324800
C      -4.764000    3.279300   -1.633200
C      -5.219000    3.848200   -2.816400
H      -6.280700    3.856900   -3.051300
C      -4.296000    4.426200   -3.700500
H      -4.645700    4.876200   -4.625200
C      -2.936200    4.435800   -3.392800
H      -2.227800    4.895200   -4.076100
C      -2.477800    3.864300   -2.196100
H      -1.418700    3.890400   -1.948500
C      -5.637600   -2.571000   -0.695800
H      -6.697200   -2.524900   -0.948900
C      -3.120000   -2.646500   -0.077900
H      -2.060500   -2.690300    0.183200
C      -5.360300   -3.407700    0.551700
C      -3.996400   -3.462800    0.878600
C      -3.560400   -4.255300    1.934200
H      -2.502100   -4.329600    2.167400
C      -4.501700   -4.968100    2.690500
H      -4.168900   -5.593100    3.514800
C      -5.859900   -4.888500    2.383100
H      -6.583500   -5.443400    2.973400
C      -6.295600   -4.109500    1.303000
H      -7.351500   -4.063500    1.049500
C      -4.772200   -3.180700   -1.805100
C      -3.407200   -3.222500   -1.469900
C      -2.483500   -3.776400   -2.349400
H      -1.432400   -3.839800   -2.074300
C      -2.924300   -4.278600   -3.583400
H      -2.211600   -4.724700   -4.271700
C      -4.276600   -4.225200   -3.920600
H      -4.613500   -4.621100   -4.874400
C      -5.209100   -3.677900   -3.027200
H      -6.265200   -3.656300   -3.285000
C      -1.829400    0.043700   -2.870400
H      -2.451500   -0.674300   -2.341800
H      -2.058500    0.005000   -3.930200
H      -1.945500    1.077500   -2.535100

62
29_12_ts, E=-4138.323408 a.u.
Pd     -0.009200   -0.542200   -1.078000
C       0.127500   -1.822300   -3.121600
C       1.296200   -1.391200   -2.424500
H      -0.082700   -1.352800   -4.077200
H       1.857500   -2.134300   -1.859900
H       1.874700   -0.577000   -2.858400
C      -0.220800   -3.293500   -3.036200
O       0.020600   -4.006300   -2.091900
O      -0.800900   -3.669100   -4.196700
O       6.935000    0.038300   -0.775600
O      -6.927500    0.255800   -0.008900
N       1.406900    0.227100    0.336000
N      -1.314900    0.365600    0.496000
C       0.875100    0.775200    1.374000
C      -0.623400    0.841200    1.469300
C       1.547100    1.417500    2.578400
H       2.634300    1.378500    2.511100
C      -1.078400    1.515300    2.756400
H      -2.165200    1.558700    2.832400
C       0.990700    2.840300    2.655000
C      -0.410900    2.892500    2.757900
C      -1.059900    4.111200    2.931200
H      -2.141300    4.153800    3.016100
C      -0.297000    5.282600    3.006200
H      -0.793400    6.236500    3.159000
C       1.094300    5.231300    2.896400
H       1.677500    6.145100    2.961700
C       1.747400    4.006700    2.714500
H       2.829300    3.968300    2.632600
C       0.984800    0.678200    3.795400
C      -0.417400    0.727000    3.888000
C      -1.073200    0.164400    4.979100
H      -2.155600    0.202300    5.052100
C      -0.315600   -0.441300    5.988100
H      -0.816700   -0.869400    6.851400
C       1.077500   -0.485800    5.898600
H       1.656700   -0.947400    6.693000
C       1.737000    0.071800    4.797200
H       2.819800    0.038300    4.731000
C       2.835500    0.198500    0.129300
C       3.435500    1.211400   -0.638100
C       4.806200    1.154900   -0.927600
C       5.596200    0.104200   -0.457500
C       4.987100   -0.921100    0.268200
C       3.613000   -0.890400    0.556600
C       7.798600    0.669400    0.176200
H       8.815800    0.541600   -0.199400
H       7.572600    1.739600    0.269100
H       7.710000    0.200500    1.164700
C       5.281200    2.265500   -1.861900
H       6.345600    2.189100   -2.085700
C       2.747700    2.402100   -1.324400
H       1.680800    2.471000   -1.103700
C       3.515300    3.664500   -0.918800
C       4.888400    3.587100   -1.204800
C       5.728600    4.658300   -0.924500
H       6.790200    4.599800   -1.152100
C       5.189400    5.823200   -0.361400
H       5.838300    6.667000   -0.144500
C       3.823200    5.907700   -0.094500
H       3.408600    6.820200    0.325200
C       2.977300    4.825100   -0.375600
H       1.912300    4.897600   -0.172700
C       4.401800    2.143100   -3.110800
C       3.028800    2.219600   -2.820800
C       2.089800    2.146400   -3.843800
H       1.027500    2.224600   -3.622100
C       2.526800    1.986200   -5.167400
H       1.800000    1.936600   -5.973600
C       3.889300    1.902200   -5.452500
H       4.222000    1.780400   -6.479400
C       4.835700    1.982300   -4.420800
H       5.897500    1.922000   -4.645200
C       3.142400   -2.173300    1.260200
H       2.075700   -2.171200    1.493700
C       5.679800   -2.204100    0.718700
H       6.743000   -2.205000    0.476900
C       4.019400   -2.357900    2.503400
C       5.393400   -2.360000    2.210400
C       6.329800   -2.545800    3.220800
H       7.392600   -2.553200    2.991400
C       5.889400   -2.746100    4.536200
H       6.614800   -2.897900    5.330500
C       4.525000   -2.772500    4.823700
H       4.189400   -2.953100    5.841400
C       3.581500   -2.581400    3.803600
H       2.519200   -2.616200    4.028600
C       3.538200   -3.320900    0.320200
C       4.913100   -3.336900    0.029300
C       5.446700   -4.317800   -0.796500
H       6.510200   -4.329600   -1.021400
C       4.597500   -5.296300   -1.333600
H       5.008200   -6.069300   -1.977200
C       3.234300   -5.282900   -1.041900
H       2.579400   -6.043900   -1.456300
C       2.695700   -4.291600   -0.207800
H       1.631900   -4.284700    0.008700
C      -2.751100    0.389800    0.465600
C      -3.429200    1.439300   -0.179200
C      -4.822600    1.384000   -0.331100
C      -5.558400    0.295600    0.143100
C      -4.880700   -0.746700    0.777900
C      -3.485500   -0.715600    0.927800
C      -7.372900   -0.372600   -1.216300
H      -8.464000   -0.336900   -1.195900
H      -7.004100    0.160500   -2.102100
H      -7.039600   -1.416800   -1.268800
C      -2.822000    2.682000   -0.850400
H      -1.736500    2.741300   -0.746600
C      -5.399900    2.564500   -1.107500
H      -6.484600    2.505800   -1.201900
C      -3.538100    3.905100   -0.267200
C      -4.934500    3.831700   -0.392600
C      -5.740000    4.867900    0.064400
H      -6.821100    4.807700   -0.031700
C      -5.141900    5.997700    0.638500
H      -5.763800    6.814000    0.994700
C      -3.753400    6.084500    0.737400
H      -3.295300    6.973300    1.162900
C      -2.942800    5.035500    0.280300
H      -1.861400    5.110500    0.349600
C      -3.271500    2.620500   -2.315500
C      -4.669600    2.558200   -2.454600
C      -5.247700    2.516100   -3.717300
H      -6.328900    2.478900   -3.827000
C      -4.423800    2.538700   -4.852600
H      -4.870600    2.511500   -5.842400
C      -3.038400    2.610600   -4.715800
H      -2.406900    2.645100   -5.599200
C      -2.455000    2.654700   -3.440200
H      -1.375200    2.737100   -3.334100
C      -5.520500   -2.039600    1.281300
H      -6.605800   -2.030700    1.176400
C      -2.939300   -2.017700    1.534700
H      -1.853000   -2.020200    1.645000
C      -5.065800   -2.225600    2.727100
C      -3.668500   -2.231200    2.863600
C      -3.086200   -2.467700    4.103700
H      -2.005300   -2.501500    4.207800
C      -3.909600   -2.671600    5.220200
H      -3.462500   -2.863000    6.192000
C      -5.298000   -2.641600    5.087700
H      -5.929800   -2.800700    5.956900
C      -5.883500   -2.422500    3.833700
H      -6.965200   -2.416200    3.726300
C      -4.838400   -3.151800    0.477900
C      -3.438100   -3.133200    0.605700
C      -2.656400   -4.055700   -0.079200
H      -1.573700   -4.043600    0.007100
C      -3.279100   -5.004700   -0.904700
H      -2.666200   -5.706800   -1.461400
C      -4.668200   -5.030000   -1.021900
H      -5.146800   -5.773500   -1.653400
C      -5.457000   -4.100700   -0.326500
H      -6.540600   -4.125900   -0.415300
C      -1.731900   -1.131000   -2.399600
H      -2.196200   -1.610600   -1.536300
H      -2.058700   -1.651000   -3.295100
H      -1.964200   -0.068800   -2.512600
N      -1.277300   -5.062100   -4.200100
C      -0.165400   -5.874800   -4.697600
H      -0.521600   -6.907900   -4.752600
H       0.183600   -5.558300   -5.692100
H       0.656000   -5.831500   -3.980000
C      -2.405200   -5.030900   -5.128600
H      -2.126400   -4.691900   -6.138100
H      -2.797500   -6.050300   -5.188900
H      -3.185100   -4.382000   -4.723700

63
29_21_ts, E=-4138.314581 a.u.
Pd      0.175300    0.113200   -1.442500
C      -1.197200    0.499100   -2.991600
C       0.005100    0.615600   -3.744300
H      -1.713100    1.403300   -2.677900
H       0.145800   -0.122100   -4.525600
H       0.409300    1.603200   -3.942300
C      -2.066400   -0.662900   -3.378000
O      -1.648200   -1.758800   -3.684500
O      -3.344200   -0.239900   -3.451000
O      -6.724000    0.203300    0.204500
O       7.122300   -0.380800   -1.003500
N      -1.080800    0.155900    0.348700
N       1.644300    0.027200    0.232600
C      -0.409600    0.193200    1.450200
C       1.088600    0.147300    1.384800
C      -0.901200    0.303400    2.889400
H      -1.988900    0.327500    2.951400
C       1.727100    0.243800    2.761300
H       2.815700    0.219800    2.708300
C      -0.272300   -0.859700    3.661600
C       1.130800   -0.899200    3.582600
C       1.855400   -1.842900    4.304200
H       2.938800   -1.873900    4.241000
C       1.167200   -2.739600    5.129900
H       1.723600   -3.468500    5.711800
C      -0.225000   -2.688200    5.224400
H      -0.749400   -3.376600    5.880400
C      -0.954300   -1.749000    4.485600
H      -2.035800   -1.712500    4.562200
C      -0.230900    1.562900    3.446500
C       1.173600    1.527900    3.383400
C       1.930700    2.548400    3.950500
H       3.015000    2.516100    3.913600
C       1.274300    3.609400    4.585600
H       1.856800    4.402000    5.046400
C      -0.120400    3.645600    4.645500
H      -0.620000    4.466900    5.150800
C      -0.882800    2.621000    4.072700
H      -1.966400    2.646800    4.128100
C      -2.526200    0.165100    0.356700
C      -3.249400   -1.040400    0.438900
C      -4.653300   -1.011800    0.415600
C      -5.346900    0.192000    0.279600
C      -4.622100    1.377400    0.147800
C      -3.220800    1.377500    0.195200
C      -7.384100    0.348700    1.467100
H      -8.455600    0.340700    1.257200
H      -7.135800   -0.479900    2.142700
H      -7.110900    1.295400    1.950700
C      -5.301500   -2.390000    0.492000
H      -6.390400   -2.335000    0.471300
C      -2.710200   -2.478600    0.518500
H      -1.619500   -2.531600    0.531200
C      -3.347200   -3.137100    1.750600
C      -4.751000   -3.066000    1.746800
C      -5.491300   -3.652900    2.765700
H      -6.577500   -3.602100    2.756500
C      -4.824700   -4.340500    3.789800
H      -5.396500   -4.809900    4.585300
C      -3.434800   -4.447300    3.772900
H      -2.924800   -5.008100    4.551500
C      -2.689100   -3.846300    2.747600
H      -1.607500   -3.943200    2.732000
C      -4.725500   -3.201000   -0.672500
C      -3.322000   -3.242300   -0.665500
C      -2.638000   -3.992500   -1.612400
H      -1.551800   -4.030100   -1.608900
C      -3.363900   -4.704800   -2.575900
H      -2.834400   -5.291200   -3.321100
C      -4.756900   -4.665100   -2.581400
H      -5.312700   -5.228500   -3.325900
C      -5.447600   -3.908600   -1.624800
H      -6.534800   -3.888400   -1.618500
C      -2.639600    2.793000    0.026900
H      -1.549200    2.821500    0.079800
C      -5.229900    2.754900   -0.095000
H      -6.318300    2.720900   -0.153000
C      -3.303500    3.685300    1.084200
C      -4.707000    3.657200    1.022500
C      -5.467200    4.437200    1.885600
H      -6.553100    4.419100    1.832200
C      -4.818800    5.266900    2.811200
H      -5.405700    5.884500    3.485100
C      -3.426000    5.317500    2.853500
H      -2.929300    5.980700    3.556500
C      -2.660300    4.526500    1.984100
H      -1.575600    4.577100    2.013100
C      -3.180300    3.320500   -1.307600
C      -4.583100    3.283300   -1.378700
C      -5.241700    3.743300   -2.512200
H      -6.327100    3.716600   -2.566300
C      -4.493200    4.258500   -3.580300
H      -5.002400    4.624700   -4.467200
C      -3.102500    4.320100   -3.500900
H      -2.530300    4.741000   -4.323000
C      -2.438700    3.852100   -2.357100
H      -1.354700    3.921800   -2.285600
C       3.067500   -0.057800    0.058100
C       3.672300   -1.319200   -0.069100
C       5.028900   -1.419900   -0.410100
C       5.793500   -0.277200   -0.655900
C       5.187800    0.975400   -0.532400
C       3.835500    1.096800   -0.177000
C       7.362100   -0.494600   -2.411300
H       8.444100   -0.577000   -2.531900
H       6.876200   -1.385800   -2.827900
H       6.998500    0.390300   -2.949300
C       3.000500   -2.695000    0.056700
H       1.940700   -2.635800    0.312700
C       5.516300   -2.860600   -0.550600
H       6.576700   -2.915900   -0.798700
C       3.812400   -3.489000    1.084900
C       5.176600   -3.565700    0.761600
C       6.057100   -4.264600    1.578700
H       7.113200   -4.321700    1.327700
C       5.566000   -4.904900    2.724400
H       6.246600   -5.457100    3.366200
C       4.207300   -4.847600    3.034600
H       3.830400   -5.362300    3.914300
C       3.321200   -4.137900    2.211700
H       2.262200   -4.101700    2.451600
C       3.243500   -3.396200   -1.285300
C       4.607900   -3.491200   -1.611500
C       5.006300   -4.112100   -2.788900
H       6.061500   -4.197200   -3.037500
C       4.033200   -4.640700   -3.650000
H       4.338200   -5.130400   -4.570400
C       2.680200   -4.547700   -3.326400
H       1.931500   -4.964500   -3.993900
C       2.278300   -3.924400   -2.135200
H       1.222700   -3.863800   -1.879500
C       5.861400    2.310900   -0.835800
H       6.912700    2.192100   -1.099300
C       3.361500    2.560300   -0.191200
H       2.310000    2.676100    0.080400
C       5.653100    3.197100    0.390700
C       4.299400    3.348100    0.730300
C       3.927900    4.201200    1.763100
H       2.879400    4.351400    2.003200
C       4.921600    4.875900    2.486700
H       4.639100    5.547000    3.293300
C       6.268300    4.699400    2.169000
H       7.032800    5.224900    2.734000
C       6.640000    3.861000    1.109600
H       7.687700    3.740300    0.846300
C       5.021700    2.944800   -1.950900
C       3.666200    3.080500   -1.601700
C       2.767700    3.667700   -2.485400
H       1.725300    3.799800   -2.202400
C       3.223500    4.109600   -3.736600
H       2.530300    4.578900   -4.429500
C       4.565500    3.964300   -4.087100
H       4.914100    4.313700   -5.054700
C       5.473400    3.382600   -3.190000
H       6.522800    3.288000   -3.458700
C       1.843900   -0.058600   -2.904800
H       2.454600    0.647000   -2.346500
H       2.088900    0.033600   -3.957800
H       1.973100   -1.102700   -2.609800
N      -4.313800   -1.258800   -3.875900
C      -4.196200   -1.388300   -5.330200
H      -4.969600   -2.093100   -5.649600
H      -4.341900   -0.431300   -5.855700
H      -3.221700   -1.811900   -5.575500
C      -5.595200   -0.674400   -3.488100
H      -5.793700    0.291000   -3.979600
H      -6.370500   -1.391300   -3.772500
H      -5.621700   -0.544600   -2.405900

64
31_12_ts, E=-4135.936886 a.u.
Pd     -0.024400   -0.444100   -1.113100
C       0.022100   -1.480700   -3.293500
C       1.220200   -1.208700   -2.566800
H      -0.179900   -0.873000   -4.169600
H       1.741100   -2.046500   -2.105000
H       1.842400   -0.384000   -2.910200
C      -0.404600   -2.921800   -3.418300
O      -0.142300   -3.810000   -2.640300
O      -1.134700   -3.091900   -4.543700
C      -1.641100   -4.428200   -4.744300
H      -0.809300   -5.122700   -4.898700
H      -2.199900   -4.748400   -3.859100
C      -2.513100   -4.397000   -5.918900
N      -3.216000   -4.394500   -6.840600
O       6.926500   -0.153900   -0.930900
O      -6.873700    0.209200    0.006500
N       1.438000    0.161000    0.328200
N      -1.271600    0.342900    0.560900
C       0.942300    0.648000    1.413600
C      -0.552100    0.735400    1.550300
C       1.654700    1.186700    2.644300
H       2.739100    1.132500    2.548000
C      -0.964500    1.320400    2.893800
H      -2.048300    1.378200    2.998600
C       1.128400    2.610500    2.835600
C      -0.269200    2.681500    2.975500
C      -0.889700    3.897100    3.247800
H      -1.967700    3.952900    3.362800
C      -0.102000    5.046300    3.384300
H      -0.575100    5.996500    3.614500
C       1.285300    4.976700    3.238300
H       1.887900    5.873000    3.352800
C       1.909500    3.755900    2.957700
H       2.988300    3.703200    2.847800
C       1.105500    0.370500    3.817300
C      -0.292700    0.441500    3.949900
C      -0.933000   -0.181900    5.017000
H      -2.011900   -0.123900    5.123100
C      -0.164300   -0.874500    5.959500
H      -0.652500   -1.350500    6.804900
C       1.224500   -0.945000    5.827700
H       1.812700   -1.475700    6.570700
C       1.868400   -0.324400    4.751200
H       2.948100   -0.377300    4.652900
C       2.860300    0.101800    0.089200
C       3.485200    1.148500   -0.609300
C       4.845700    1.058900   -0.936900
C       5.600400   -0.058000   -0.572100
C       4.964300   -1.112600    0.085500
C       3.599800   -1.048000    0.409900
C       7.840600    0.359400    0.044700
H       8.841400    0.220700   -0.368900
H       7.664100    1.426600    0.231300
H       7.755900   -0.186100    0.993400
C       5.345800    2.219000   -1.794800
H       6.400700    2.117400   -2.051300
C       2.833100    2.416000   -1.183400
H       1.775200    2.510500   -0.930300
C       3.662400    3.611000   -0.702100
C       5.024200    3.500200   -1.028100
C       5.915100    4.511600   -0.688400
H       6.967900    4.427900   -0.946800
C       5.438500    5.650500   -0.024800
H       6.127200    6.448000    0.239200
C       4.083200    5.770000    0.281700
H       3.717100    6.664000    0.779200
C       3.186000    4.747600   -0.059500
H       2.129500    4.848100    0.173600
C       4.433800    2.229700   -3.026500
C       3.072100    2.339300   -2.696200
C       2.107800    2.384900   -3.697100
H       1.055100    2.490500   -3.442700
C       2.507500    2.310800   -5.040000
H       1.761500    2.354600   -5.828900
C       3.858400    2.193400   -5.365700
H       4.162200    2.138600   -6.407200
C       4.830500    2.154000   -4.355800
H       5.883400    2.068100   -4.611800
C       3.087100   -2.362800    1.018200
H       2.027000   -2.333400    1.278700
C       5.607800   -2.458100    0.410900
H       6.664200   -2.485400    0.142400
C       3.981700   -2.686900    2.219100
C       5.347200   -2.725600    1.891400
C       6.296200   -3.033200    2.859400
H       7.352300   -3.068900    2.603100
C       5.876300   -3.318400    4.165800
H       6.611400   -3.565400    4.926500
C       4.518900   -3.305800    4.486000
H       4.198300   -3.551000    5.494900
C       3.562800   -2.992100    3.509000
H       2.505300   -2.995800    3.758300
C       3.408600   -3.441300   -0.025500
C       4.774500   -3.492800   -0.352100
C       5.242800   -4.417600   -1.276500
H       6.299300   -4.457100   -1.529100
C       4.336500   -5.302000   -1.879600
H       4.695700   -6.029500   -2.602100
C       2.981700   -5.252700   -1.554600
H       2.282500   -5.938000   -2.024600
C       2.510000   -4.319300   -0.619400
H       1.452800   -4.285100   -0.372000
C      -2.707000    0.368200    0.549300
C      -3.393800    1.457200   -0.015600
C      -4.784600    1.393900   -0.190300
C      -5.508500    0.258900    0.181100
C      -4.822800   -0.818100    0.746600
C      -3.431500   -0.777500    0.922300
C      -7.293500   -0.326300   -1.254300
H      -8.384900   -0.302900   -1.249100
H      -6.916500    0.278500   -2.089000
H      -6.948300   -1.360100   -1.382700
C      -2.799800    2.764600   -0.565100
H      -1.716800    2.832300   -0.440900
C      -5.372100    2.629200   -0.867100
H      -6.454300    2.561600   -0.981800
C      -3.544400    3.916300    0.119400
C      -4.937600    3.832500   -0.031900
C      -5.766600    4.807800    0.509400
H      -6.845100    4.739700    0.392900
C      -5.195300    5.887500    1.195900
H      -5.835600    6.656400    1.618800
C      -3.809800    5.987000    1.322100
H      -3.372900    6.839000    1.835900
C      -2.975500    4.999400    0.779300
H      -1.896300    5.085900    0.867700
C      -3.230200    2.830800   -2.035600
C      -4.625100    2.756900   -2.199000
C      -5.186900    2.819000   -3.468200
H      -6.265600    2.771900   -3.596200
C      -4.349800    2.959800   -4.585100
H      -4.783700    3.013200   -5.579400
C      -2.967800    3.045600   -4.423100
H      -2.326900    3.172600   -5.291100
C      -2.400800    2.983900   -3.140900
H      -1.324300    3.077300   -3.012700
C      -5.453100   -2.144200    1.164800
H      -6.536000   -2.145100    1.036700
C      -2.878100   -2.100900    1.473200
H      -1.794400   -2.094100    1.607000
C      -5.025900   -2.393600    2.610800
C      -3.631800   -2.386800    2.776600
C      -3.071800   -2.677000    4.015300
H      -1.992900   -2.704300    4.139700
C      -3.915200   -2.944600    5.103000
H      -3.485700   -3.177100    6.073700
C      -5.300800   -2.925500    4.942900
H      -5.948000   -3.134100    5.789900
C      -5.863700   -2.654500    3.688600
H      -6.942800   -2.657500    3.558700
C      -4.739900   -3.215100    0.333400
C      -3.342400   -3.187600    0.495100
C      -2.539700   -4.108100   -0.167700
H      -1.460500   -4.097900   -0.039800
C      -3.139400   -5.066800   -0.999700
H      -2.516200   -5.803800   -1.499100
C      -4.524100   -5.091900   -1.163300
H      -4.983900   -5.842900   -1.799700
C      -5.332800   -4.160200   -0.494600
H      -6.413300   -4.190200   -0.612000
C      -1.801800   -0.844100   -2.438600
H      -2.245000   -1.440200   -1.638700
H      -2.167000   -1.207400   -3.394200
H      -2.011500    0.226800   -2.381300

65
31_21_ts, E=-4135.935604 a.u.
Pd     -0.179400   -0.192400   -1.448700
C       1.169900   -0.755300   -2.970300
C      -0.033800   -0.863700   -3.718000
H       1.630200   -1.652100   -2.562600
H      -0.131400   -0.174900   -4.548900
H      -0.493500   -1.838600   -3.842600
C       2.125000    0.292300   -3.444200
O       1.826400    1.277300   -4.086900
O       3.393500   -0.056300   -3.134700
C       4.417900    0.779800   -3.706100
H       4.492300    1.717700   -3.149600
H       4.169800    1.016600   -4.745200
C       5.680900    0.041800   -3.632200
N       6.691600   -0.524400   -3.585200
O       6.710700    0.235600    0.028800
O      -7.124700    0.045600   -1.039100
N       1.085900   -0.096900    0.325400
N      -1.639300   -0.030500    0.222800
C       0.424100   -0.079400    1.432800
C      -1.074700   -0.081700    1.376500
C       0.929600   -0.074800    2.870200
H       2.018000   -0.056600    2.922800
C      -1.700700   -0.120600    2.761400
H      -2.789800   -0.138800    2.717100
C       0.263900    1.114000    3.567700
C      -1.140500    1.094300    3.502800
C      -1.894100    2.056200    4.168700
H      -2.978500    2.040600    4.118500
C      -1.233000    3.033600    4.921800
H      -1.811700    3.777600    5.461300
C       0.161300    3.045300    4.998200
H       0.664800    3.798600    5.596800
C       0.919400    2.086600    4.315900
H       2.002700    2.098900    4.378100
C       0.309400   -1.319900    3.512100
C      -1.095600   -1.342200    3.456300
C      -1.810800   -2.355500    4.087400
H      -2.895700   -2.367400    4.054800
C      -1.111500   -3.350700    4.780400
H      -1.661000   -4.136600    5.290400
C       0.283900   -3.329100    4.834700
H       0.816300   -4.098500    5.386100
C       1.004100   -2.312000    4.197600
H       2.088000   -2.292100    4.248900
C       2.529100   -0.021700    0.312200
C       3.164200    1.233600    0.263700
C       4.564400    1.304700    0.203600
C       5.342700    0.147100    0.141700
C       4.701400   -1.093600    0.131800
C       3.306200   -1.191100    0.241700
C       7.417100    0.169600    1.272400
H       8.478300    0.233600    1.025000
H       7.140900    1.004400    1.930000
H       7.217300   -0.774600    1.795100
C       5.110200    2.728900    0.145200
H       6.199500    2.750100    0.102900
C       2.519400    2.629200    0.225600
H       1.428100    2.603600    0.258900
C       3.126000    3.443400    1.376700
C       4.530500    3.476500    1.344700
C       5.241900    4.203200    2.291700
H       6.328400    4.231900    2.261300
C       4.542600    4.922200    3.271100
H       5.090700    5.499100    4.010600
C       3.148300    4.919400    3.282000
H       2.611000    5.501400    4.025800
C       2.432400    4.179300    2.329400
H       1.346400    4.188900    2.335600
C       4.455300    3.381900   -1.074900
C       3.051100    3.314600   -1.041200
C       2.298100    3.891800   -2.055900
H       1.212200    3.844300   -2.033200
C       2.951500    4.542500   -3.112300
H       2.367400    4.991900   -3.909800
C       4.343500    4.617200   -3.141300
H       4.842800    5.131600   -3.957400
C       5.105600    4.033500   -2.117400
H       6.190900    4.096500   -2.135200
C       2.828200   -2.654500    0.233800
H       1.746800   -2.756300    0.350300
C       5.399700   -2.438800   -0.031100
H       6.477300   -2.331300   -0.155500
C       3.609200   -3.393500    1.329300
C       5.001900   -3.271200    1.187700
C       5.859900   -3.912600    2.073300
H       6.937300   -3.823500    1.957500
C       5.322100   -4.697600    3.102800
H       5.986200   -5.207200    3.795100
C       3.941000   -4.844600    3.225500
H       3.531100   -5.475500    4.009600
C       3.076300   -4.194400    2.332400
H       2.001500   -4.324200    2.420800
C       3.343200   -3.264900   -1.074300
C       4.732300   -3.125300   -1.227800
C       5.369100   -3.627700   -2.355700
H       6.439900   -3.501000   -2.485600
C       4.612200   -4.296500   -3.328400
H       5.104400   -4.694200   -4.211100
C       3.238100   -4.466300   -3.161500
H       2.663400   -5.008000   -3.907800
C       2.595300   -3.948900   -2.026800
H       1.526600   -4.100800   -1.884100
C      -3.065200   -0.017300    0.048700
C      -3.732600    1.204300   -0.139800
C      -5.091000    1.217400   -0.489500
C      -5.794900    0.026600   -0.682300
C      -5.127400   -1.186000   -0.494600
C      -3.773000   -1.219900   -0.129000
C      -7.362300    0.074400   -2.451800
H      -8.446400    0.094200   -2.579500
H      -6.920900    0.967300   -2.912100
H      -6.950400   -0.816800   -2.942400
C      -3.136100    2.618600   -0.073600
H      -2.076600    2.627700    0.190600
C      -5.652900    2.621700   -0.699200
H      -6.712900    2.608600   -0.954800
C      -3.996500    3.414700    0.913300
C      -5.360500    3.403200    0.580700
C      -6.282700    4.091600    1.359900
H      -7.338500    4.080200    1.101900
C      -5.834300    4.810700    2.476000
H      -6.547700    5.355100    3.088000
C      -4.476400    4.842100    2.793600
H      -4.133600    5.418200    3.648800
C      -3.548100    4.143000    2.009100
H      -2.490100    4.176700    2.253700
C      -3.407000    3.246800   -1.446000
C      -4.772000    3.251700   -1.783300
C      -5.194900    3.799100   -2.988400
H      -6.251200    3.814600   -3.246100
C      -4.246500    4.345500   -3.865600
H      -4.571200    4.778200   -4.807600
C      -2.893300    4.344900   -3.529800
H      -2.164900    4.778300   -4.209300
C      -2.467200    3.795500   -2.311100
H      -1.413000    3.811600   -2.042500
C      -5.730000   -2.568000   -0.732700
H      -6.784000   -2.516800   -1.006700
C      -3.225200   -2.655800   -0.065600
H      -2.171300   -2.704400    0.216100
C      -5.485400   -3.377700    0.539300
C      -4.128300   -3.440400    0.892600
C      -3.721100   -4.214600    1.973100
H      -2.668100   -4.296600    2.226400
C      -4.684300   -4.899400    2.727700
H      -4.373900   -5.509600    3.571500
C      -6.035700   -4.810900    2.394000
H      -6.776400   -5.343900    2.983200
C      -6.442300   -4.051700    1.288700
H      -7.492800   -3.999700    1.014600
C      -4.851100   -3.213800   -1.810300
C      -3.493100   -3.262300   -1.448600
C      -2.559500   -3.847800   -2.296500
H      -1.514200   -3.914200   -2.001100
C      -2.983200   -4.375600   -3.525800
H      -2.262600   -4.845500   -4.189600
C      -4.328200   -4.316000   -3.889600
H      -4.651800   -4.731600   -4.839600
C      -5.270900   -3.736400   -3.027800
H      -6.321700   -3.709600   -3.305800
C      -1.850200   -0.070800   -2.912200
H      -2.473000   -0.769400   -2.358300
H      -2.076800   -0.157500   -3.969700
H      -1.977700    0.975600   -2.622800

66
32_12_ts, E=-4413.123982 a.u.
Pd      0.007400    0.711500   -0.730600
C      -0.108300    2.563300   -2.285400
C      -1.276300    2.006600   -1.684700
H       0.069600    2.327600   -3.329500
H      -1.771700    2.578700   -0.901400
H      -1.918900    1.385300   -2.306700
C       0.286800    3.971400   -1.884900
O       0.212600    4.395000   -0.748800
O       0.699300    4.662600   -2.947900
Si      1.158200    6.353200   -2.942300
C      -0.228200    7.358600   -2.175000
H      -0.373300    7.098200   -1.122500
H       0.001400    8.429700   -2.235500
H      -1.176000    7.195100   -2.701100
C       1.353700    6.702900   -4.774600
H       1.669800    7.740200   -4.939300
H       2.107800    6.050600   -5.229300
H       0.410800    6.554500   -5.313000
C       2.785200    6.496600   -2.017500
H       3.583600    5.949700   -2.532400
H       3.096000    7.546500   -1.947800
H       2.704400    6.099100   -1.000900
O      -6.939300    0.432200   -0.510500
O       6.885300   -0.437500   -0.041800
N      -1.435000   -0.496200    0.296800
N       1.277700   -0.752500    0.396600
C      -0.928900   -1.427800    1.028800
C       0.566400   -1.562700    1.095400
C      -1.630700   -2.474300    1.880500
H      -2.715800   -2.383800    1.830500
C       0.989700   -2.703400    2.011900
H       2.074200   -2.801100    2.068000
C      -1.107400   -3.825700    1.389400
C       0.291600   -3.949500    1.462600
C       0.911200   -5.152100    1.135900
H       1.990500   -5.251100    1.196900
C       0.121400   -6.237600    0.739000
H       0.594200   -7.185400    0.498700
C      -1.267600   -6.113300    0.662700
H      -1.872100   -6.964000    0.361900
C      -1.891000   -4.902000    0.984300
H      -2.971100   -4.808600    0.927600
C      -1.068300   -2.292100    3.292100
C       0.330500   -2.418000    3.362700
C       0.981500   -2.368100    4.591700
H       2.060500   -2.472100    4.649000
C       0.223800   -2.192600    5.755600
H       0.721200   -2.168100    6.720800
C      -1.164900   -2.062000    5.684600
H      -1.744400   -1.934900    6.594300
C      -1.820200   -2.107800    4.448700
H      -2.900100   -2.010600    4.395900
C      -2.859600   -0.321800    0.149300
C      -3.531800   -0.936300   -0.920400
C      -4.895900   -0.684400   -1.127500
C      -5.608100    0.164300   -0.277400
C      -4.925900    0.802800    0.759800
C      -3.556800    0.577100    0.972200
C      -7.844400   -0.449000    0.163400
H      -8.850400   -0.124000   -0.109200
H      -7.695500   -1.489500   -0.153400
H      -7.720800   -0.388200    1.252400
C      -5.450600   -1.327500   -2.396300
H      -6.506900   -1.101500   -2.545300
C      -2.932800   -1.825500   -2.021800
H      -1.873400   -2.043400   -1.872500
C      -3.789700   -3.093300   -2.100300
C      -5.154200   -2.822200   -2.295300
C      -6.069500   -3.861200   -2.416600
H      -7.124500   -3.650100   -2.573500
C      -5.615400   -5.185800   -2.354000
H      -6.323600   -6.003500   -2.453300
C      -4.257900   -5.456000   -2.182900
H      -3.909700   -6.484900   -2.155700
C      -3.336000   -4.406500   -2.058100
H      -2.278200   -4.621000   -1.934300
C      -4.565700   -0.804000   -3.533100
C      -3.201500   -1.076800   -3.332900
C      -2.261200   -0.692900   -4.282500
H      -1.207600   -0.923600   -4.138000
C      -2.687000   -0.020000   -5.437600
H      -1.959900    0.276600   -6.188700
C      -4.039700    0.259100   -5.630100
H      -4.363900    0.778700   -6.527200
C      -4.988100   -0.135400   -4.675300
H      -6.042700    0.077200   -4.830100
C      -2.988000    1.472700    2.083400
H      -1.923000    1.312900    2.263500
C      -5.519100    1.870400    1.676200
H      -6.580800    2.032100    1.487600
C      -3.840700    1.236800    3.334100
C      -5.212400    1.441100    3.109100
C      -6.126400    1.294300    4.146000
H      -7.187100    1.458800    3.972000
C      -5.664900    0.951300    5.424200
H      -6.372400    0.840300    6.241000
C      -4.301100    0.770800    5.653600
H      -3.947600    0.526200    6.651700
C      -3.380200    0.916300    4.605900
H      -2.317600    0.785300    4.790500
C      -3.302300    2.909000    1.643000
C      -4.674200    3.123700    1.426400
C      -5.137700    4.371600    1.030100
H      -6.199000    4.537000    0.862800
C      -4.220200    5.416600    0.848900
H      -4.575300    6.396100    0.541000
C      -2.858900    5.204000    1.062000
H      -2.150800    6.014500    0.917200
C      -2.391700    3.943800    1.464000
H      -1.328700    3.784400    1.621800
C       2.713100   -0.774100    0.366300
C       3.389000   -1.473600   -0.648800
C       4.781300   -1.355600   -0.774700
C       5.517700   -0.543600    0.090100
C       4.843200    0.146300    1.099300
C       3.450300    0.047600    1.236600
C       7.317700    0.629800   -0.893100
H       8.409000    0.594500   -0.899200
H       6.939900    0.501200   -1.915600
H       6.983200    1.603400   -0.512800
C       2.781000   -2.358900   -1.749000
H       1.696500   -2.460700   -1.670500
C       5.356600   -2.135500   -1.954000
H       6.440400   -2.037900   -2.024000
C       3.505600   -3.708200   -1.687700
C       4.900800   -3.583800   -1.783100
C       5.713000   -4.711300   -1.764700
H       6.793100   -4.612400   -1.836300
C       5.123000   -5.978500   -1.665500
H       5.750200   -6.865300   -1.654200
C       3.735600   -6.104900   -1.598700
H       3.283900   -7.091800   -1.544300
C       2.918000   -4.965700   -1.612700
H       1.837300   -5.067700   -1.571800
C       3.219800   -1.732200   -3.078000
C       4.616600   -1.611700   -3.189000
C       5.185700   -1.079900   -4.339500
H       6.265900   -0.995600   -4.431400
C       4.353800   -0.666900   -5.390900
H       4.793300   -0.255500   -6.295100
C       2.969600   -0.795500   -5.285800
H       2.332100   -0.489000   -6.110600
C       2.395500   -1.333700   -4.124100
H       1.316500   -1.454600   -4.051300
C       5.489300    1.103900    2.097100
H       6.573000    1.148500    1.984200
C       2.912100    0.960200    2.349100
H       1.827600    0.907500    2.464400
C       5.056300    0.644200    3.488500
C       3.660900    0.585000    3.632800
C       3.097100    0.273300    4.864400
H       2.018100    0.261000    4.989100
C       3.936600   -0.015800    5.949900
H       3.503500   -0.255800    6.917200
C       5.322700    0.014700    5.797400
H       5.967000   -0.210400    6.642500
C       5.890100    0.353100    4.561600
H       6.970100    0.397700    4.446900
C       4.797100    2.452900    1.877600
C       3.398500    2.373400    2.004000
C       2.613300    3.510700    1.859600
H       1.532500    3.456300    1.961100
C       3.232500    4.740700    1.590400
H       2.623800    5.634700    1.491200
C       4.618800    4.819700    1.464500
H       5.092200    5.776700    1.263300
C       5.409900    3.669900    1.606700
H       6.492000    3.735300    1.521400
C       1.746300    1.717300   -1.729800
H       2.153500    1.979800   -0.751400
H       2.079100    2.451900   -2.458200
H       2.039500    0.731500   -2.098500

67
32_21_ts, E=-4413.113088 a.u.
Pd      0.194300    0.112400   -1.330300
C      -1.272900    0.532700   -2.781300
C      -0.119600    0.671900   -3.605900
H      -1.755400    1.426500   -2.393500
H      -0.048600   -0.032800   -4.425800
H       0.285200    1.662200   -3.790300
C      -2.199800   -0.584700   -3.186300
O      -1.800500   -1.631200   -3.660400
O      -3.481500   -0.234200   -3.046500
Si     -4.827200   -0.589000   -4.090100
C      -4.849300    0.832400   -5.324600
H      -3.960900    0.819900   -5.967800
H      -5.726400    0.761600   -5.980100
H      -4.884900    1.801700   -4.815300
C      -6.312700   -0.542200   -2.948100
H      -7.241000   -0.652400   -3.522300
H      -6.274100   -1.354000   -2.214500
H      -6.368400    0.403200   -2.398200
C      -4.634800   -2.234700   -4.967200
H      -4.517600   -3.056800   -4.256100
H      -5.526500   -2.430000   -5.577400
H      -3.762600   -2.239600   -5.628100
O      -6.574800    0.085000    0.685900
O       7.156900   -0.348100   -1.375300
N      -0.932500    0.166500    0.543100
N       1.777300    0.037800    0.241600
C      -0.188300    0.214100    1.596000
C       1.302100    0.171500    1.427800
C      -0.580300    0.328600    3.065300
H      -1.661400    0.348700    3.201600
C       2.033300    0.280000    2.756400
H       3.115900    0.260200    2.628900
C       0.105500   -0.828500    3.797100
C       1.500100   -0.862300    3.621600
C       2.276900   -1.800400    4.294600
H       3.353500   -1.827300    4.156700
C       1.651400   -2.696600    5.169400
H       2.250100   -3.420800    5.714000
C       0.269100   -2.650100    5.360300
H      -0.205500   -3.337700    6.054300
C      -0.513800   -1.717000    4.670100
H      -1.587600   -1.684500    4.821300
C       0.121600    1.592400    3.571900
C       1.518300    1.563800    3.410700
C       2.308400    2.589200    3.921100
H       3.387600    2.561700    3.808200
C       1.693400    3.648600    4.598800
H       2.303000    4.445100    5.015600
C       0.306400    3.677400    4.758100
H      -0.160100    4.496700    5.297200
C      -0.489300    2.647500    4.242700
H      -1.566200    2.667000    4.376200
C      -2.374100    0.152800    0.640100
C      -3.063600   -1.069200    0.750700
C      -4.466600   -1.078300    0.786800
C      -5.196200    0.107700    0.693400
C      -4.507100    1.312500    0.547000
C      -3.105300    1.348300    0.525900
C      -7.175400    0.206700    1.980100
H      -8.255300    0.173800    1.822400
H      -6.874600   -0.619500    2.637100
H      -6.902100    1.156600    2.457600
C      -5.072400   -2.473800    0.893200
H      -6.162400   -2.450000    0.915500
C      -2.480600   -2.489600    0.814000
H      -1.389300   -2.511800    0.783100
C      -3.048400   -3.159300    2.074500
C      -4.452600   -3.127200    2.128100
C      -5.134100   -3.727500    3.179700
H      -6.220700   -3.707100    3.214800
C      -4.406900   -4.388100    4.180100
H      -4.932100   -4.866800    5.001700
C      -3.016400   -4.456000    4.106700
H      -2.459400   -4.996100    4.867500
C      -2.330400   -3.842900    3.047500
H      -1.248200   -3.910600    2.988000
C      -4.520300   -3.281600   -0.285000
C      -3.116200   -3.279300   -0.337800
C      -2.448300   -4.023700   -1.301300
H      -1.362100   -4.027400   -1.342000
C      -3.189700   -4.786900   -2.213700
H      -2.673600   -5.375000   -2.966800
C      -4.582900   -4.798600   -2.154100
H      -5.150900   -5.404600   -2.854600
C      -5.257800   -4.037500   -1.187800
H      -6.343500   -4.056900   -1.133100
C      -2.568600    2.780300    0.353400
H      -1.477800    2.835300    0.349900
C      -5.159900    2.678900    0.366700
H      -6.248700    2.619000    0.364700
C      -3.197400    3.635700    1.462200
C      -4.601000    3.571000    1.475200
C      -5.333500    4.314500    2.392800
H      -6.419800    4.268200    2.397100
C      -4.657900    5.144800    3.298100
H      -5.223300    5.733800    4.014600
C      -3.266700    5.233600    3.265500
H      -2.750300    5.898500    3.952600
C      -2.528900    4.479700    2.340700
H      -1.446200    4.561400    2.310200
C      -3.191600    3.322900   -0.938300
C      -4.595400    3.255400   -0.934700
C      -5.325100    3.740100   -2.013200
H      -6.411300    3.696400   -2.006700
C      -4.646900    4.307600   -3.102400
H      -5.211900    4.698900   -3.943700
C      -3.254800    4.392900   -3.098600
H      -2.737300    4.852800   -3.935900
C      -2.519800    3.901700   -2.009400
H      -1.435300    3.992500   -1.995100
C       3.185100   -0.041300   -0.031600
C       3.786900   -1.300000   -0.194800
C       5.117000   -1.395200   -0.629100
C       5.855500   -0.249900   -0.934800
C       5.252500    0.999900   -0.775900
C       3.928100    1.116100   -0.326300
C       7.296300   -0.469900   -2.795900
H       8.367400   -0.545200   -2.993300
H       6.788700   -1.367500   -3.171000
H       6.888000    0.408500   -3.312200
C       3.133700   -2.678600   -0.015500
H       2.093800   -2.623500    0.312900
C       5.602400   -2.833900   -0.794600
H       6.643400   -2.884700   -1.115200
C       4.019500   -3.461900    0.958500
C       5.358400   -3.532900    0.542000
C       6.297600   -4.221600    1.300400
H       7.334200   -4.274300    0.977300
C       5.890900   -4.857100    2.481300
H       6.617600   -5.401300    3.077800
C       4.556700   -4.805300    2.884600
H       4.244800   -5.316400    3.791500
C       3.611400   -4.106100    2.120800
H       2.571400   -4.074100    2.433300
C       3.287700   -3.386400   -1.367200
C       4.626600   -3.476000   -1.786500
C       4.946200   -4.101100   -2.985500
H       5.982200   -4.181800   -3.306000
C       3.919000   -4.638900   -3.775100
H       4.162500   -5.131300   -4.712300
C       2.591100   -4.551000   -3.359500
H       1.800400   -4.974200   -3.972300
C       2.269400   -3.924000   -2.146100
H       1.233700   -3.867300   -1.818300
C       5.895000    2.337200   -1.134200
H       6.925700    2.222400   -1.471100
C       3.445800    2.576900   -0.315000
H       2.415700    2.688800    0.029800
C       5.769300    3.229700    0.099000
C       4.442200    3.375100    0.533200
C       4.140100    4.232100    1.585200
H       3.110300    4.377800    1.898400
C       5.178600    4.916600    2.232600
H       4.950200    5.590800    3.053600
C       6.500300    4.745900    1.820800
H       7.299900    5.279100    2.326900
C       6.800800    3.903400    0.742200
H       7.827800    3.787000    0.405700
C       4.974500    2.959700   -2.190400
C       3.646600    3.090300   -1.746400
C       2.684300    3.667800   -2.567000
H       1.664000    3.796600   -2.210900
C       3.047300    4.104600   -3.850000
H       2.303900    4.566200   -4.494300
C       4.361600    3.963800   -4.294500
H       4.638400    4.308800   -5.286600
C       5.334300    3.392200   -3.461100
H       6.362400    3.301400   -3.803400
C       1.744800   -0.067900   -2.914700
H       2.410200    0.619700   -2.397700
H       1.920000    0.021200   -3.981700
H       1.872100   -1.116600   -2.633800

68
34_12_ts, E=-4158.231674 a.u.
Pd     -0.022800   -0.600700   -1.002700
C       0.033400   -2.019400   -2.959300
C       1.226200   -1.610200   -2.290600
H      -0.163400   -1.585500   -3.934400
H       1.748600   -2.346500   -1.681300
H       1.846700   -0.858900   -2.776300
C      -0.388400   -3.463500   -2.812200
O      -0.180500   -4.149400   -1.835400
O      -1.021100   -3.875400   -3.921600
C      -1.498000   -5.243700   -3.918000
H      -0.668000   -5.919500   -3.698300
H      -2.258100   -5.357000   -3.140100
C      -2.080800   -5.515700   -5.295500
H      -1.295900   -5.393100   -6.057200
H      -2.875500   -4.783900   -5.509700
O      -2.574400   -6.841800   -5.239400
H      -2.909100   -7.083400   -6.115700
O       6.935200   -0.303400   -0.833600
O      -6.884200    0.393100    0.029000
N       1.439900    0.240900    0.317600
N      -1.270800    0.480300    0.505900
C       0.944800    0.906000    1.304000
C      -0.549100    1.027500    1.417200
C       1.658800    1.639100    2.429300
H       2.742800    1.559800    2.348100
C      -0.959100    1.836400    2.640500
H      -2.042500    1.920800    2.729700
C       1.146000    3.079500    2.376000
C      -0.251300    3.185500    2.494900
C      -0.860800    4.435000    2.556300
H      -1.938700    4.519200    2.653700
C      -0.062400    5.583800    2.502900
H      -0.527300    6.563200    2.568000
C       1.324600    5.478300    2.378500
H       1.935700    6.375500    2.344800
C       1.937800    4.222000    2.309400
H       3.016500    4.141900    2.215800
C       1.098900    1.038800    3.721400
C      -0.298900    1.143500    3.833600
C      -0.948200    0.716200    4.988100
H      -2.026800    0.799900    5.077600
C      -0.188900    0.187100    6.038100
H      -0.684400   -0.134500    6.949500
C       1.199500    0.083300    5.926700
H       1.780400   -0.318900    6.751500
C       1.852500    0.506400    4.763300
H       2.931900    0.427900    4.680300
C       2.862800    0.134300    0.099200
C       3.497500    1.045700   -0.761500
C       4.859500    0.897200   -1.059400
C       5.606500   -0.144900   -0.506300
C       4.961200   -1.071400    0.314700
C       3.594800   -0.947900    0.613800
C       7.843400    0.361200    0.051600
H       8.847100    0.151500   -0.323200
H       7.671500    1.445400    0.056100
H       7.747200   -0.018000    1.077200
C       5.371600    1.894900   -2.095900
H       6.427600    1.747400   -2.323700
C       2.855800    2.201700   -1.545000
H       1.796800    2.341200   -1.319100
C       3.688000    3.457300   -1.265200
C       5.051600    3.287800   -1.557500
C       5.945300    4.338500   -1.386100
H       6.999400    4.208200   -1.618700
C       5.470200    5.574900   -0.927500
H       6.161300    6.402600   -0.796200
C       4.113400    5.749600   -0.656100
H       3.748500    6.716000   -0.319000
C       3.213300    4.687900   -0.827100
H       2.155900    4.830400   -0.622200
C       4.468000    1.703100   -3.318800
C       3.104700    1.872100   -3.021800
C       2.147700    1.754400   -4.023600
H       1.093900    1.905100   -3.798400
C       2.556100    1.455200   -5.332100
H       1.815600    1.369800   -6.122700
C       3.908500    1.278900   -5.623400
H       4.219100    1.049500   -6.638600
C       4.873400    1.404500   -4.613600
H       5.927500    1.272400   -4.843400
C       3.072100   -2.140000    1.430800
H       2.010400   -2.063800    1.674500
C       5.596300   -2.344900    0.866800
H       6.654500   -2.420500    0.614700
C       3.957100   -2.260200    2.675600
C       5.324700   -2.358000    2.369200
C       6.265900   -2.501200    3.382100
H       7.323400   -2.583000    3.143000
C       5.836100   -2.561100    4.714800
H       6.565000   -2.679000    5.511600
C       4.476700   -2.490400    5.018300
H       4.148200   -2.561200    6.051700
C       3.528500   -2.342500    3.995500
H       2.469400   -2.300600    4.234200
C       3.395700   -3.380000    0.585700
C       4.763500   -3.490600    0.283000
C       5.233600   -4.559200   -0.469600
H       6.291700   -4.644600   -0.703700
C       4.326700   -5.528100   -0.923400
H       4.686900   -6.367600   -1.511400
C       2.969700   -5.418900   -0.622900
H       2.269000   -6.168500   -0.978900
C       2.496200   -4.340700    0.139700
H       1.436900   -4.259500    0.364300
C      -2.706100    0.528500    0.490300
C      -3.374100    1.519000   -0.251100
C      -4.768200    1.464100   -0.397700
C      -5.514800    0.433400    0.177000
C      -4.847900   -0.547500    0.913300
C      -3.452900   -0.516200    1.062300
C      -7.337000   -0.348600   -1.109300
H      -8.427600   -0.298500   -1.093800
H      -6.962200    0.088400   -2.043900
H      -7.016000   -1.396600   -1.055800
C      -2.755500    2.691300   -1.030000
H      -1.669600    2.750000   -0.931000
C      -5.334500    2.575700   -1.277200
H      -6.419700    2.518700   -1.366900
C      -3.460300    3.967000   -0.555400
C      -4.857300    3.896100   -0.675000
C      -5.653000    4.975000   -0.308700
H      -6.734600    4.916800   -0.399900
C      -5.044400    6.143900    0.167700
H      -5.658600    6.993200    0.452900
C      -3.655100    6.225800    0.260000
H      -3.188900    7.143300    0.608900
C      -2.854300    5.134300   -0.105700
H      -1.772200    5.204900   -0.043200
C      -3.205900    2.506500   -2.484300
C      -4.604500    2.444600   -2.618000
C      -5.183400    2.297800   -3.872500
H      -6.264900    2.260600   -3.979100
C      -4.359600    2.215000   -5.005000
H      -4.806900    2.106100   -5.989000
C      -2.973500    2.287000   -4.874400
H      -2.342000    2.239700   -5.757300
C      -2.389400    2.436300   -3.607200
H      -1.308900    2.517700   -3.508000
C      -5.504400   -1.765900    1.558300
H      -6.589200   -1.756900    1.448200
C      -2.923900   -1.745300    1.817800
H      -1.838200   -1.747600    1.933200
C      -5.056500   -1.784300    3.018800
C      -3.659800   -1.791200    3.160800
C      -3.084200   -1.890900    4.422200
H      -2.004200   -1.928500    4.533800
C      -3.913300   -1.952200    5.551400
H      -3.471400   -2.035600    6.540700
C      -5.300600   -1.918700    5.410600
H      -5.936900   -1.967000    6.289800
C      -5.880000   -1.840200    4.137100
H      -6.961200   -1.833200    4.025100
C      -4.834700   -2.978600    0.903900
C      -3.434400   -2.963000    1.036000
C      -2.666600   -3.994000    0.508000
H      -1.584600   -3.989500    0.606100
C      -3.305000   -5.052000   -0.157700
H      -2.708500   -5.864400   -0.562600
C      -4.693200   -5.068400   -0.287400
H      -5.181400   -5.895100   -0.795900
C      -5.466700   -4.025800    0.245100
H      -6.550100   -4.045600    0.153400
C      -1.788600   -1.236200   -2.242700
H      -2.237200   -1.670300   -1.347300
H      -2.147800   -1.782100   -3.110200
H      -2.005800   -0.175800   -2.394100

69
34_21_ts, E=-4158.226377 a.u.
Pd      0.187800    0.141100   -1.440800
C      -1.191700    0.601300   -2.964400
C       0.001200    0.719000   -3.730100
H      -1.679500    1.500900   -2.597800
H       0.105200    0.007400   -4.540700
H       0.431900    1.701600   -3.894200
C      -2.106800   -0.508100   -3.391000
O      -1.730800   -1.543000   -3.905300
O      -3.389200   -0.155900   -3.219700
C      -4.374400   -1.039800   -3.807700
H      -4.319300   -2.020800   -3.337000
H      -4.163100   -1.152400   -4.875100
C      -5.734600   -0.396700   -3.592400
H      -5.933500   -0.292500   -2.516300
H      -5.738300    0.611200   -4.035600
O      -6.668500   -1.262000   -4.221200
H      -7.553300   -0.885300   -4.106800
O      -6.685200    0.101200    0.175700
O       7.137900   -0.341900   -1.106900
N      -1.044700    0.159900    0.365300
N       1.677400    0.024900    0.215100
C      -0.361100    0.181800    1.459400
C       1.136300    0.137400    1.375100
C      -0.836100    0.268200    2.905500
H      -1.923100    0.288700    2.980500
C       1.790900    0.218900    2.745100
H       2.878900    0.198500    2.679100
C      -0.195000   -0.904700    3.652100
C       1.207300   -0.937900    3.556800
C       1.942900   -1.890700    4.255100
H       3.025600   -1.916900    4.179600
C       1.266800   -2.803100    5.073500
H       1.832100   -3.539200    5.637600
C      -0.124500   -2.758900    5.183500
H      -0.639200   -3.460000    5.833800
C      -0.865100   -1.810400    4.468100
H      -1.946000   -1.779400    4.556400
C      -0.162600    1.521500    3.473000
C       1.241000    1.492400    3.391400
C       2.001800    2.508200    3.962000
H       3.085700    2.480500    3.910400
C       1.350200    3.558500    4.619300
H       1.935800    4.347300    5.082400
C      -0.043800    3.588300    4.698500
H      -0.539400    4.400700    5.221900
C      -0.809900    2.568200    4.122500
H      -1.892700    2.588400    4.193500
C      -2.489500    0.149000    0.382100
C      -3.188700   -1.072000    0.432100
C      -4.591900   -1.074200    0.389800
C      -5.309000    0.117400    0.273000
C      -4.608500    1.321000    0.184500
C      -3.207800    1.350200    0.247300
C      -7.368300    0.201000    1.430800
H      -8.436000    0.174800    1.203800
H      -7.112100   -0.638400    2.089700
H      -7.123600    1.141100    1.941600
C      -5.209900   -2.468300    0.428000
H      -6.299300   -2.438100    0.390400
C      -2.617600   -2.498500    0.492300
H      -1.526500   -2.527500    0.521000
C      -3.257900   -3.194700    1.702000
C      -4.662600   -3.156100    1.677900
C      -5.404100   -3.777100    2.675600
H      -6.490800   -3.751900    2.650500
C      -4.736600   -4.464000    3.699500
H      -5.308800   -4.958900    4.479000
C      -3.344300   -4.536600    3.703000
H      -2.832900   -5.096300    4.481500
C      -2.597800   -3.903000    2.698300
H      -1.514200   -3.974000    2.698100
C      -4.598100   -3.244600   -0.741900
C      -3.193100   -3.251500   -0.715400
C      -2.477100   -3.959600   -1.672000
H      -1.390100   -3.969500   -1.653800
C      -3.171400   -4.669700   -2.661600
H      -2.617500   -5.222200   -3.414700
C      -4.565600   -4.666700   -2.684500
H      -5.097300   -5.218500   -3.454200
C      -5.288900   -3.947900   -1.721200
H      -6.375400   -3.941600   -1.743400
C      -2.656100    2.782100    0.124900
H      -1.567000    2.832400    0.189700
C      -5.243500    2.691800   -0.023600
H      -6.330300    2.636900   -0.093200
C      -3.349100    3.627500    1.202300
C      -4.751000    3.570500    1.126100
C      -5.536200    4.306400    2.005400
H      -6.620900    4.266300    1.940800
C      -4.915000    5.120900    2.962500
H      -5.521500    5.704000    3.649500
C      -3.524100    5.201200    3.019600
H      -3.048800    5.853500    3.747200
C      -2.733100    4.455100    2.133300
H      -1.650100    4.530100    2.172900
C      -3.195800    3.338400   -1.198100
C      -4.596700    3.272900   -1.284200
C      -5.254800    3.753800   -2.409300
H      -6.339000    3.707600   -2.473900
C      -4.508000    4.317200   -3.454200
H      -5.016800    4.699700   -4.334400
C      -3.119900    4.406600   -3.359000
H      -2.549500    4.864800   -4.162100
C      -2.456600    3.918700   -2.223200
H      -1.375300    4.010300   -2.138800
C       3.098400   -0.052700    0.020000
C       3.707800   -1.309300   -0.129800
C       5.059700   -1.398600   -0.492200
C       5.814300   -0.249300   -0.737700
C       5.203900    0.998500   -0.591400
C       3.856700    1.108600   -0.213800
C       7.356400   -0.439300   -2.519500
H       8.436800   -0.514600   -2.657800
H       6.868800   -1.328700   -2.938100
H       6.979700    0.449200   -3.042300
C       3.046000   -2.690300   -0.008000
H       1.989900   -2.639900    0.264600
C       5.553300   -2.834800   -0.654600
H       6.610200   -2.881100   -0.919200
C       3.877900   -3.490000    0.999700
C       5.237500   -3.555100    0.655300
C       6.134300   -4.257000    1.451900
H       7.186800   -4.305200    1.184500
C       5.664200   -4.912000    2.598100
H       6.357600   -5.466600    3.223900
C       4.310000   -4.866300    2.929100
H       3.949400   -5.392600    3.808700
C       3.407400   -4.153600    2.126800
H       2.351900   -4.126800    2.382600
C       3.273100   -3.376800   -1.360400
C       4.632800   -3.460100   -1.708100
C       5.017000   -4.066600   -2.897800
H       6.068800   -4.142500   -3.163100
C       4.034300   -4.592300   -3.749700
H       4.328300   -5.070200   -4.679800
C       2.685900   -4.511400   -3.404700
H       1.929900   -4.925900   -4.065400
C       2.298800   -3.903000   -2.201100
H       1.247000   -3.852800   -1.927700
C       5.865400    2.340900   -0.890900
H       6.913000    2.230800   -1.172300
C       3.374700    2.569500   -0.204500
H       2.327100    2.676700    0.084800
C       5.671800    3.212500    0.348400
C       4.322800    3.352000    0.711100
C       3.963200    4.190700    1.759800
H       2.917700    4.332200    2.018200
C       4.964600    4.862500    2.475400
H       4.691300    5.522400    3.294300
C       6.306900    4.697400    2.134300
H       7.077500    5.220600    2.693200
C       6.666400    3.873500    1.059400
H       7.710300    3.761700    0.778200
C       5.004700    2.982100   -1.985800
C       3.654300    3.106600   -1.613800
C       2.738800    3.698500   -2.476700
H       1.700400    3.822300   -2.175600
C       3.172300    4.156200   -3.730200
H       2.465800    4.629300   -4.406900
C       4.509200    4.021700   -4.103500
H       4.840600    4.383000   -5.072800
C       5.434300    3.435400   -3.227200
H       6.479700    3.349300   -3.513500
C       1.827500   -0.033800   -2.933000
H       2.463700    0.656200   -2.383500
H       2.054300    0.053200   -3.990400
H       1.941500   -1.081800   -2.644300

70
35_12_ts, E=-4197.541343 a.u.
Pd      0.054100    0.741700   -0.762700
C       0.154900    2.616600   -2.285500
C      -1.084400    2.127200   -1.773700
H       0.365100    2.436400   -3.334700
H      -1.587900    2.714400   -1.006900
H      -1.726800    1.567700   -2.451800
C       0.651200    3.944100   -1.759500
O       0.442400    4.368900   -0.644200
O       1.350600    4.584300   -2.708900
C       1.902300    5.873200   -2.341200
H       1.101400    6.522500   -1.979500
H       2.631700    5.735200   -1.538500
C       2.558000    6.445500   -3.588200
H       1.808200    6.568400   -4.387400
H       3.331100    5.752900   -3.962000
O       3.113300    7.680600   -3.205900
C       3.744900    8.359100   -4.275500
H       4.135300    9.296100   -3.872200
H       4.577800    7.771000   -4.691400
H       3.035100    8.584000   -5.086300
O      -6.912000    0.860200   -0.837400
O       6.802500   -0.920800    0.145600
N      -1.505100   -0.316100    0.258300
N       1.178200   -0.771100    0.441800
C      -1.087900   -1.245400    1.047500
C       0.391100   -1.487800    1.161400
C      -1.886300   -2.197400    1.924800
H      -2.960100   -2.030800    1.840100
C       0.705900   -2.609100    2.142400
H       1.778600   -2.782700    2.233500
C      -1.452100   -3.605000    1.511900
C      -0.068700   -3.827000    1.633700
C       0.467700   -5.086500    1.383700
H       1.534500   -5.261600    1.482800
C      -0.390000   -6.129300    1.013900
H       0.017000   -7.120000    0.833900
C      -1.763000   -5.906900    0.886900
H      -2.420800   -6.724200    0.606200
C      -2.302500   -4.638800    1.131300
H      -3.370400   -4.468600    1.035200
C      -1.347000   -1.987600    3.342000
C       0.037200   -2.206700    3.457800
C       0.661700   -2.134000    4.699500
H       1.729500   -2.306800    4.791000
C      -0.109200   -1.846100    5.831700
H       0.366000   -1.802700    6.807400
C      -1.484000   -1.628200    5.716600
H      -2.074700   -1.415800    6.602800
C      -2.111600   -1.694400    4.467400
H      -3.180700   -1.527900    4.380700
C      -2.909900   -0.064900    0.042100
C      -3.561400   -0.681200   -1.039600
C      -4.900300   -0.373100   -1.319900
C      -5.608000    0.537200   -0.532400
C      -4.943600    1.177500    0.515200
C      -3.598800    0.893800    0.802600
C      -7.890000    0.048700   -0.177700
H      -8.864900    0.411700   -0.509000
H      -7.778500   -1.008600   -0.451200
H      -7.813800    0.143400    0.913200
C      -5.426800   -1.033600   -2.592100
H      -6.463200   -0.764100   -2.797900
C      -2.955800   -1.634400   -2.082100
H      -1.916100   -1.896100   -1.876100
C      -3.867900   -2.863000   -2.158700
C      -5.207200   -2.536000   -2.428200
C      -6.164800   -3.535200   -2.557100
H      -7.200000   -3.281300   -2.771800
C      -5.778500   -4.876100   -2.425500
H      -6.519800   -5.663200   -2.530300
C      -4.445300   -5.202500   -2.177800
H      -4.149000   -6.244700   -2.095800
C      -3.480800   -4.193100   -2.045600
H      -2.441900   -4.451800   -1.860700
C      -4.466700   -0.590600   -3.701400
C      -3.127700   -0.918200   -3.427100
C      -2.126900   -0.606400   -4.340700
H      -1.092800   -0.877500   -4.137800
C      -2.466200    0.047300   -5.534900
H      -1.691500    0.287100   -6.258200
C      -3.794000    0.379400   -5.801600
H      -4.051200    0.883700   -6.728700
C      -4.803400    0.058800   -4.882500
H      -5.838600    0.313600   -5.094400
C      -3.041600    1.799000    1.912400
H      -1.995800    1.594800    2.151300
C      -5.527200    2.303300    1.365100
H      -6.569100    2.508800    1.117800
C      -3.965200    1.650100    3.125800
C      -5.312600    1.910600    2.824900
C      -6.282000    1.847500    3.819100
H      -7.323500    2.055500    3.586000
C      -5.900500    1.534100    5.130800
H      -6.651500    1.488700    5.914500
C      -4.559700    1.301000    5.435600
H      -4.267200    1.081900    6.459000
C      -3.583100    1.361700    4.430800
H      -2.537800    1.192100    4.673900
C      -3.263100    3.233200    1.411900
C      -4.610200    3.505400    1.118100
C      -4.991000    4.759900    0.659600
H      -6.033100    4.970100    0.432300
C      -4.015000    5.753500    0.494100
H      -4.305300    6.737600    0.137200
C      -2.678700    5.484100    0.786200
H      -1.924400    6.254100    0.653600
C      -2.295300    4.217500    1.251900
H      -1.251500    4.014000    1.471700
C       2.608100   -0.905000    0.450000
C       3.250500   -1.711900   -0.505500
C       4.650300   -1.709700   -0.597600
C       5.428100   -0.910800    0.243300
C       4.786400   -0.112000    1.191600
C       3.386800   -0.092100    1.291900
C       7.341400    0.058700   -0.749600
H       8.426000   -0.064200   -0.721600
H       6.980100   -0.097000   -1.774200
H       7.078100    1.076000   -0.433000
C       2.600800   -2.602100   -1.577400
H       1.510100   -2.614800   -1.524600
C       5.190300   -2.591100   -1.720600
H       6.279700   -2.582100   -1.764900
C       3.214400   -3.999200   -1.432500
C       4.616900   -3.988900   -1.494100
C       5.336500   -5.174200   -1.400400
H       6.422500   -5.163500   -1.445800
C       4.645600   -6.385200   -1.259600
H       5.200000   -7.316600   -1.189400
C       3.251200   -6.399500   -1.227100
H       2.721400   -7.344300   -1.140600
C       2.527300   -5.202000   -1.317000
H       1.441300   -5.217200   -1.302600
C       3.119900   -2.078000   -2.921900
C       4.524200   -2.073000   -2.999600
C       5.161100   -1.645100   -4.157900
H       6.246400   -1.650600   -4.223700
C       4.390200   -1.220900   -5.250500
H       4.882700   -0.890700   -6.160700
C       2.998000   -1.235500   -5.178200
H       2.406900   -0.922100   -6.034200
C       2.355200   -1.668900   -4.008500
H       1.268600   -1.703900   -3.961100
C       5.481300    0.855900    2.146500
H       6.567700    0.806900    2.065600
C       2.895100    0.932600    2.326000
H       1.807200    0.973800    2.409900
C       4.975600    0.526800    3.550100
C       3.576700    0.585300    3.653400
C       2.956200    0.393300    4.882400
H       1.876200    0.469000    4.972500
C       3.740500    0.109700    6.009700
H       3.263600   -0.036400    6.975100
C       5.128600    0.026100    5.900500
H       5.730000   -0.193700    6.778000
C       5.754400    0.241200    4.665300
H       6.837300    0.194900    4.582900
C       4.906200    2.235700    1.811300
C       3.502900    2.275300    1.899100
C       2.814500    3.453400    1.635800
H       1.730600    3.491900    1.701200
C       3.536200    4.604200    1.282500
H       3.001600    5.529100    1.086200
C       4.927300    4.565700    1.197000
H       5.480300    5.462600    0.932100
C       5.620600    3.374800    1.461600
H       6.706300    3.349000    1.405700
C       1.899900    1.557500   -1.756400
H       2.339000    1.710200   -0.768700
H       2.323700    2.287100   -2.440300
H       2.059900    0.562100   -2.178400

71
35_21_ts, E=-4197.536113 a.u.
Pd      0.235000    0.136500   -1.412900
C      -1.186800    0.602900   -2.895900
C      -0.018700    0.694300   -3.701700
H      -1.647800    1.513400   -2.521600
H       0.048700   -0.028700   -4.506000
H       0.420900    1.668200   -3.891400
C      -2.134200   -0.495000   -3.278900
O      -1.795700   -1.538200   -3.802200
O      -3.402500   -0.122700   -3.054800
C      -4.427600   -0.997200   -3.585700
H      -4.372700   -1.969500   -3.097000
H      -4.261700   -1.135200   -4.657900
C      -5.761600   -0.318000   -3.320300
H      -5.902800   -0.165200   -2.239300
H      -5.785400    0.674000   -3.802000
O      -6.755600   -1.169700   -3.846200
C      -8.062200   -0.669900   -3.646200
H      -8.208500    0.297600   -4.152500
H      -8.754700   -1.400500   -4.071300
H      -8.284900   -0.539600   -2.575300
O      -6.583700    0.121100    0.466900
O       7.187500   -0.371200   -1.310500
N      -0.939000    0.174700    0.433800
N       1.776600    0.022900    0.194600
C      -0.218800    0.200500    1.504200
C       1.274700    0.148600    1.370700
C      -0.645000    0.298300    2.964700
H      -1.728900    0.323300    3.075800
C       1.974900    0.238300    2.717500
H       3.060000    0.213400    2.615400
C       0.016400   -0.871900    3.697700
C       1.414700   -0.910500    3.556700
C       2.169800   -1.860700    4.237500
H       3.249400   -1.891000    4.126900
C       1.518000   -2.765200    5.083900
H       2.099200   -3.499000    5.634500
C       0.131200   -2.715900    5.238600
H      -0.364300   -3.411100    5.909900
C      -0.629500   -1.770000    4.541100
H      -1.706900   -1.735100    4.664200
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C       1.451300    1.518400    3.372300
C       2.234200    2.535700    3.909300
H       3.315600    2.503900    3.821400
C       1.608500    3.592900    4.580500
H       2.211900    4.383000    5.017900
C       0.218100    3.628000    4.706500
H      -0.257000    4.445900    5.240400
C      -0.570300    2.606600    4.164100
H      -1.650000    2.631200    4.271200
C      -2.382500    0.166200    0.502700
C      -3.080300   -1.054000    0.584700
C      -4.484100   -1.055200    0.598600
C      -5.204600    0.136600    0.506800
C      -4.507000    1.339000    0.384000
C      -3.104800    1.367300    0.390600
C      -7.214100    0.231000    1.748500
H      -8.290200    0.205600    1.565800
H      -6.932400   -0.604600    2.401900
H      -6.946700    1.174000    2.242400
C      -5.101100   -2.448700    0.664500
H      -6.191100   -2.417400    0.670100
C      -2.508300   -2.480800    0.625500
H      -1.416900   -2.510700    0.610900
C      -3.100400   -3.174300    1.860900
C      -4.504900   -3.135000    1.892600
C      -5.206500   -3.753700    2.920100
H      -6.293400   -3.728000    2.938100
C      -4.499100   -4.439100    3.917900
H      -5.040200   -4.932400    4.720300
C      -3.107800   -4.512100    3.866500
H      -2.566100   -5.070300    4.625300
C      -2.401500   -3.880500    2.831900
H      -1.318600   -3.951400    2.789300
C      -4.536900   -3.226900   -0.527800
C      -3.132000   -3.234600   -0.557600
C      -2.455200   -3.942000   -1.542900
H      -1.368500   -3.951900   -1.568800
C      -3.189000   -4.650600   -2.504700
H      -2.666000   -5.202200   -3.280200
C      -4.582900   -4.647400   -2.471400
H      -5.145200   -5.199000   -3.219200
C      -5.266700   -3.929500   -1.479000
H      -6.353200   -3.923600   -1.456400
C      -2.557500    2.797900    0.237800
H      -1.466700    2.847600    0.259500
C      -5.148800    2.708900    0.191900
H      -6.237500    2.654200    0.165200
C      -3.207100    3.651600    1.335500
C      -4.610900    3.595200    1.315100
C      -5.360400    4.338700    2.218700
H      -6.446800    4.299000    2.197200
C      -4.701600    5.160500    3.143900
H      -5.280200    5.749600    3.849600
C      -3.309500    5.240400    3.145300
H      -2.805500    5.898300    3.848000
C      -2.554400    4.486400    2.234500
H      -1.470700    4.561000    2.230600
C      -3.148500    3.345900   -1.066800
C      -4.551600    3.280700   -1.097300
C      -5.253300    3.754600   -2.198800
H      -6.339200    3.707900   -2.220800
C      -4.547900    4.310800   -3.275800
H      -5.090700    4.687600   -4.137800
C      -3.157000    4.400200   -3.235600
H      -2.618500    4.853100   -4.063400
C      -2.449900    3.919300   -2.123600
H      -1.366000    4.011700   -2.082000
C       3.190100   -0.061200   -0.046900
C       3.791100   -1.320800   -0.205800
C       5.129600   -1.416800   -0.613900
C       5.877800   -0.271800   -0.895900
C       5.275900    0.978900   -0.739600
C       3.942800    1.095900   -0.316700
C       7.355800   -0.482100   -2.729000
H       8.430500   -0.560300   -2.904600
H       6.852600   -1.374600   -3.121700
H       6.961900    0.402100   -3.246300
C       3.131100   -2.699100   -0.048400
H       2.085200   -2.643600    0.260400
C       5.614200   -2.855600   -0.780100
H       6.661100   -2.906900   -1.080800
C       3.995800   -3.491600    0.937300
C       5.342500   -3.563000    0.546600
C       6.265000   -4.259800    1.318000
H       7.307500   -4.312900    1.014800
C       5.833600   -4.903300    2.485700
H       6.547100   -5.453900    3.092100
C       4.491600   -4.851700    2.862800
H       4.160700   -5.369300    3.759000
C       3.563300   -4.144200    2.085800
H       2.517200   -4.112700    2.377600
C       3.309700   -3.398900   -1.401200
C       4.656400   -3.488400   -1.795200
C       4.997800   -4.107100   -2.991500
H       6.039600   -4.187800   -3.292600
C       3.985100   -4.639100   -3.803500
H       4.245600   -5.126600   -4.738600
C       2.649600   -4.552300   -3.412400
H       1.870400   -4.972000   -4.042100
C       2.305800   -3.931600   -2.202000
H       1.264400   -3.877200   -1.892100
C       5.929900    2.316900   -1.073800
H       6.966800    2.201500   -1.390200
C       3.465000    2.558000   -0.303600
H       2.428300    2.670600    0.020900
C       5.781400    3.199600    0.163800
C       4.446100    3.345700    0.571900
C       4.125000    4.193800    1.625400
H       3.089500    4.339900    1.918900
C       5.152100    4.869000    2.300200
H       4.909000    5.536300    3.122600
C       6.481400    4.697800    1.914000
H       7.272100    5.223800    2.441400
C       6.801500    3.864100    0.834300
H       7.834800    3.747300    0.518000
C       5.033300    2.950700   -2.143800
C       3.696900    3.082200   -1.726400
C       2.753500    3.669100   -2.562200
H       1.726500    3.798600   -2.226300
C       3.144200    4.114600   -3.834000
H       2.415900    4.583800   -4.489900
C       4.467100    3.972900   -4.252300
H       4.765500    4.324800   -5.235700
C       5.420600    3.391900   -3.403400
H       6.455200    3.300400   -3.725100
C       1.824800   -0.070400   -2.954000
H       2.484600    0.622200   -2.436900
H       2.015900   -0.001900   -4.019800
H       1.940100   -1.114900   -2.653300

72
38_12_ts, E=-4216.986963 a.u.
Pd      0.078500    0.723100   -0.648200
C       0.322600    2.744400   -1.953100
C      -0.953400    2.280400   -1.513000
H       0.541000    2.665800   -3.013200
H      -1.434000    2.810800   -0.692000
H      -1.616400    1.840400   -2.256200
C       0.889300    3.974600   -1.280200
O       0.682200    4.288800   -0.127600
O       1.644400    4.665500   -2.144800
C       2.271300    5.875400   -1.637400
H       1.496300    6.499700   -1.186500
H       2.991800    5.602100   -0.862100
C       2.966100    6.542400   -2.820600
H       2.228100    6.738500   -3.622400
H       3.695400    5.832700   -3.226300
N       3.675800    7.743800   -2.395400
C       2.783500    8.881800   -2.190800
H       3.359800    9.731500   -1.811500
H       2.272000    9.199800   -3.119900
H       2.017800    8.645700   -1.445600
C       4.756400    8.090900   -3.313700
H       4.401700    8.347300   -4.330300
H       5.303200    8.954100   -2.920400
H       5.458400    7.254600   -3.396000
O      -6.866500    1.279100   -0.793700
O       6.692700   -1.473200    0.144800
N      -1.561200   -0.340400    0.232000
N       1.085600   -0.980400    0.395900
C      -1.216000   -1.373000    0.921300
C       0.242900   -1.719500    1.024100
C      -2.086900   -2.361400    1.681700
H      -3.146700   -2.118500    1.604900
C       0.470500   -2.958500    1.879600
H       1.528600   -3.208800    1.962200
C      -1.734300   -3.741000    1.122500
C      -0.369700   -4.062600    1.233700
C       0.091600   -5.319400    0.853900
H       1.143600   -5.571800    0.944200
C      -0.822900   -6.259400    0.364100
H      -0.475300   -7.248800    0.081600
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C      -2.640600   -4.671300    0.622800
H      -3.694100   -4.424000    0.534500
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C      -0.194100   -2.658800    3.224200
C       0.412600   -2.760600    4.472600
H       1.465900   -3.009800    4.555500
C      -0.358000   -2.548300    5.621600
H       0.102400   -2.641000    6.601000
C      -1.714500   -2.232500    5.516900
H      -2.305900   -2.080200    6.415100
C      -2.323700   -2.123300    4.261700
H      -3.378800   -1.881100    4.182800
C      -2.944000    0.019600    0.027900
C      -3.610400   -0.433300   -1.123200
C      -4.923100   -0.015200   -1.384200
C      -5.590100    0.845300   -0.510100
C      -4.908700    1.325400    0.609800
C      -3.589000    0.929700    0.880900
C      -7.903500    0.463800   -0.237000
H      -8.848600    0.920100   -0.538100
H      -7.851500   -0.562800   -0.622400
H      -7.841400    0.435600    0.858500
C      -5.464100   -0.500600   -2.727200
H      -6.478700   -0.148100   -2.914900
C      -3.042900   -1.302600   -2.256300
H      -2.024400   -1.647400   -2.067600
C      -4.024600   -2.457900   -2.477400
C      -5.337000   -2.022500   -2.725700
C      -6.349700   -2.941600   -2.974100
H      -7.363800   -2.603200   -3.172300
C      -6.046200   -4.310000   -2.984700
H      -6.830900   -5.034400   -3.183500
C      -4.739700   -4.742000   -2.757900
H      -4.507400   -5.803100   -2.786200
C      -3.719500   -3.813700   -2.504900
H      -2.701500   -4.153800   -2.336300
C      -4.459000    0.000600   -3.769900
C      -3.147200   -0.435800   -3.517000
C      -2.112800   -0.088600   -4.379000
H      -1.100600   -0.442500   -4.194600
C      -2.390500    0.710100   -5.498600
H      -1.589600    0.979300   -6.181800
C      -3.691200    1.149500   -5.743400
H      -3.900600    1.766000   -6.612900
C      -4.734700    0.793300   -4.877000
H      -5.748800    1.132200   -5.072200
C      -2.999700    1.673300    2.089800
H      -1.972800    1.380200    2.318100
C      -5.439600    2.386500    1.570400
H      -6.462400    2.681500    1.334400
C      -3.953200    1.451900    3.268300
C      -5.276600    1.826200    2.981300
C      -6.266700    1.716100    3.950800
H      -7.289200    2.011900    3.729100
C      -5.929500    1.239600    5.225000
H      -6.696500    1.156300    5.989800
C      -4.611100    0.892400    5.518900
H      -4.351700    0.546100    6.515700
C      -3.613900    1.001000    4.538700
H      -2.585500    0.741700    4.774600
C      -3.124900    3.164100    1.745400
C      -4.447400    3.549200    1.467000
C      -4.743400    4.866900    1.142900
H      -5.766500    5.164500    0.927400
C      -3.706300    5.810000    1.097400
H      -3.930200    6.843000    0.845900
C      -2.394200    5.428300    1.373600
H      -1.592200    6.159400    1.333400
C      -2.096500    4.097600    1.703700
H      -1.070900    3.807100    1.910600
C       2.503500   -1.207700    0.403300
C       3.108600   -1.947400   -0.628000
C       4.507000   -2.029800   -0.703900
C       5.320300   -1.381200    0.227800
C       4.715500   -0.647600    1.250100
C       3.318700   -0.544100    1.336500
C       7.310900   -0.442400   -0.633900
H       8.384500   -0.639300   -0.606200
H       6.959800   -0.464300   -1.673700
H       7.107800    0.550800   -0.213600
C       2.421300   -2.668600   -1.798900
H       1.331300   -2.612600   -1.759900
C       5.008000   -2.817800   -1.911300
H       6.096200   -2.878100   -1.942200
C       2.938100   -4.111600   -1.803000
C       4.339100   -4.189800   -1.847300
C       4.976700   -5.424300   -1.877900
H       6.061700   -5.482500   -1.909800
C       4.204600   -6.593700   -1.880300
H       4.694700   -7.562700   -1.907900
C       2.812000   -6.516800   -1.865200
H       2.219200   -7.427200   -1.890200
C       2.170800   -5.270300   -1.829500
H       1.086100   -5.213300   -1.828900
C       2.998800   -2.036600   -3.071300
C       4.401500   -2.118400   -3.132300
C       5.086700   -1.609900   -4.228700
H       6.170400   -1.681700   -4.282700
C       4.366100   -1.016500   -5.275900
H       4.896100   -0.622200   -6.138200
C       2.974900   -0.944500   -5.221100
H       2.421800   -0.499000   -6.043400
C       2.283200   -1.459300   -4.114000
H       1.196000   -1.425300   -4.082800
C       5.455100    0.162700    2.312200
H       6.537100    0.049200    2.238700
C       2.876600    0.394700    2.469800
H       1.792400    0.500200    2.544900
C       4.902700   -0.280000    3.666100
C       3.509000   -0.138300    3.759400
C       2.854600   -0.418500    4.953400
H       1.780500   -0.280000    5.038900
C       3.597500   -0.873800    6.052100
H       3.094200   -1.090000    6.990600
C       4.978700   -1.039200    5.950000
H       5.548000   -1.392100    6.805300
C       5.640100   -0.735700    4.752500
H       6.718900   -0.846400    4.677600
C       4.978700    1.606200    2.121900
C       3.579700    1.731200    2.197300
C       2.975800    2.974500    2.053800
H       1.895700    3.079200    2.109300
C       3.778500    4.104700    1.834500
H       3.310100    5.079100    1.730900
C       5.165500    3.981500    1.761900
H       5.781300    4.861900    1.600600
C       5.773400    2.725100    1.905300
H       6.855800    2.631700    1.859400
C       1.988600    1.526200   -1.521800
H       2.417000    1.543600   -0.517900
H       2.468300    2.298200   -2.116300
H       2.096800    0.574400   -2.048100

73
38_21_ts, E=-4216.982104 a.u.
Pd      0.271000    0.110400   -1.380400
C      -1.190800    0.561800   -2.829500
C      -0.049900    0.603900   -3.676600
H      -1.619400    1.493100   -2.467500
H      -0.022800   -0.147900   -4.456700
H       0.399900    1.562400   -3.914700
C      -2.174300   -0.527300   -3.142800
O      -1.874600   -1.593200   -3.645400
O      -3.423000   -0.121600   -2.880900
C      -4.494400   -0.998900   -3.318700
H      -4.476700   -1.913900   -2.727400
H      -4.314400   -1.258100   -4.365500
C      -5.795900   -0.233000   -3.101000
H      -5.820800    0.088300   -2.055600
H      -5.796700    0.686200   -3.719500
N      -6.962500   -1.076800   -3.343500
C      -7.193600   -1.326100   -4.762700
H      -8.053900   -1.993100   -4.879800
H      -7.397600   -0.400000   -5.335600
H      -6.328800   -1.821500   -5.214700
C      -8.156200   -0.526000   -2.710100
H      -8.460800    0.453200   -3.129900
H      -8.992900   -1.220500   -2.842600
H      -7.978300   -0.398500   -1.637400
O      -6.482700    0.185900    0.714200
O       7.220600   -0.451900   -1.487500
N      -0.841400    0.206500    0.504600
N       1.863600    0.022100    0.179400
C      -0.085500    0.252300    1.549300
C       1.402200    0.184700    1.367500
C      -0.461600    0.390200    3.020500
H      -1.541000    0.425800    3.167000
C       2.147900    0.305000    2.687200
H       3.228800    0.269800    2.549500
C       0.216700   -0.765000    3.761700
C       1.609300   -0.817400    3.574900
C       2.380900   -1.754700    4.255000
H       3.455900   -1.795800    4.108900
C       1.752400   -2.631700    5.146900
H       2.347300   -3.354900    5.696900
C       0.372000   -2.567900    5.347100
H      -0.104700   -3.241300    6.053400
C      -0.405800   -1.635300    4.650600
H      -1.478100   -1.589100    4.809300
C       0.260400    1.653200    3.500400
C       1.654900    1.605200    3.325700
C       2.462100    2.630100    3.809900
H       3.539700    2.588200    3.686300
C       1.866400    3.708300    4.474900
H       2.489300    4.504800    4.871300
C       0.481400    3.756300    4.647300
H       0.030000    4.590600    5.176400
C      -0.331500    2.727200    4.158100
H      -1.406700    2.762100    4.301300
C      -2.281800    0.208500    0.620800
C      -2.982300   -1.005600    0.754600
C      -4.385300   -0.999600    0.807400
C      -5.102300    0.193800    0.709100
C      -4.403300    1.389700    0.537900
C      -3.001400    1.410500    0.502100
C      -7.071200    0.328000    2.012700
H      -8.152600    0.306400    1.864900
H      -6.773800   -0.495600    2.674300
H      -6.781500    1.279400    2.476800
C      -5.005600   -2.388100    0.926600
H      -6.094900   -2.352000    0.959100
C      -2.414900   -2.433300    0.820900
H      -1.324300   -2.468000    0.778900
C      -2.977100   -3.088900    2.090600
C      -4.380300   -3.042500    2.157600
C      -5.057100   -3.629100    3.220000
H      -6.143000   -3.598000    3.265400
C      -4.326600   -4.289600    4.217800
H      -4.848400   -4.757900    5.047600
C      -2.937400   -4.370600    4.132200
H      -2.378200   -4.910100    4.891900
C      -2.256000   -3.771400    3.062200
H      -1.174900   -3.849000    2.993200
C      -4.475300   -3.202100   -0.257500
C      -3.071900   -3.217500   -0.323400
C      -2.423700   -3.953200   -1.307100
H      -1.338000   -3.968600   -1.360700
C      -3.185100   -4.683200   -2.230200
H      -2.684700   -5.258200   -3.003700
C      -4.577600   -4.671900   -2.161000
H      -5.161300   -5.241000   -2.878800
C      -5.232900   -3.924800   -1.171200
H      -6.318200   -3.906100   -1.125700
C      -2.451700    2.834300    0.302400
H      -1.360500    2.878200    0.290800
C      -5.043700    2.758900    0.335900
H      -6.133000    2.710100    0.342700
C      -3.063900    3.714500    1.400800
C      -4.468000    3.665200    1.423900
C      -5.186500    4.432000    2.333300
H      -6.273200    4.397700    2.345200
C      -4.496200    5.270300    3.219900
H      -5.050500    5.877700    3.929700
C      -3.104300    5.343200    3.177300
H      -2.576400    6.014000    3.849700
C      -2.380700    4.565800    2.260800
H      -1.297400    4.635200    2.222000
C      -3.078600    3.358900   -0.994700
C      -4.482300    3.301400   -0.981900
C      -5.214300    3.758200   -2.070800
H      -6.300400    3.715600   -2.060400
C      -4.538500    4.289900   -3.178600
H      -5.105100    4.653100   -4.031100
C      -3.146700    4.372100   -3.181900
H      -2.630800    4.806200   -4.033800
C      -2.408900    3.908000   -2.082600
H      -1.323800    3.995100   -2.075000
C       3.267700   -0.079300   -0.106000
C       3.855400   -1.347000   -0.249700
C       5.179500   -1.463500   -0.697500
C       5.925500   -0.332000   -1.034300
C       5.336700    0.926800   -0.893400
C       4.018600    1.064600   -0.431800
C       7.342700   -0.602400   -2.906900
H       8.410800   -0.691500   -3.114800
H       6.822800   -1.502500   -3.258700
H       6.936500    0.269500   -3.435500
C       3.192200   -2.715700   -0.033700
H       2.157100   -2.644300    0.306600
C       5.649500   -2.909700   -0.839800
H       6.685900   -2.976500   -1.172200
C       4.083100   -3.487700    0.944900
C       5.416100   -3.579300    0.513500
C       6.358300   -4.262000    1.273600
H       7.390200   -4.330700    0.938900
C       5.960300   -4.871200    2.471200
H       6.689400   -5.410700    3.069100
C       4.631500   -4.799900    2.889200
H       4.326100   -5.291200    3.809100
C       3.683300   -4.106500    2.123600
H       2.647400   -4.059800    2.447500
C       3.322900   -3.453300   -1.371900
C       4.655600   -3.563000   -1.806100
C       4.954600   -4.216500   -2.995300
H       5.985700   -4.312700   -3.327200
C       3.913100   -4.763200   -3.759600
H       4.140400   -5.277900   -4.688800
C       2.591500   -4.656500   -3.328500
H       1.789800   -5.087900   -3.921100
C       2.290600   -4.000600   -2.125100
H       1.260000   -3.930600   -1.783600
C       5.988000    2.250500   -1.284700
H       7.013800    2.119200   -1.630300
C       3.550300    2.529800   -0.444200
H       2.525000    2.658500   -0.090800
C       5.884100    3.167800   -0.067800
C       4.563300    3.334200    0.377900
C       4.280800    4.212900    1.417400
H       3.256000    4.373900    1.739300
C       5.332800    4.899200    2.040700
H       5.119800    5.590300    2.851700
C       6.648200    4.708400    1.617600
H       7.458300    5.243200    2.105100
C       6.928900    3.843300    0.551700
H       7.951000    3.710900    0.206400
C       5.061900    2.861100   -2.343000
C       3.740300    3.013000   -1.887500
C       2.774300    3.582900   -2.709200
H       1.759200    3.728400   -2.344900
C       3.127200    3.990500   -4.004600
H       2.381100    4.446300   -4.650000
C       4.435200    3.828500   -4.460200
H       4.704400    4.151000   -5.462000
C       5.411800    3.264700   -3.626000
H       6.435100    3.157300   -3.977500
C       1.806900   -0.161400   -2.965400
H       2.491100    0.540400   -2.494100
H       1.962800   -0.131200   -4.038700
H       1.921800   -1.196600   -2.633700

74
40_12_ts, E=-4161.662780 a.u.
Pd      0.025900    0.661700   -0.879400
C       0.001100    2.323500   -2.635000
C      -1.200900    1.847100   -2.030900
H       0.201400    2.010600   -3.654600
H      -1.718200    2.505300   -1.334200
H      -1.827600    1.172200   -2.611900
C       0.431600    3.738500   -2.312200
O       0.243500    4.284100   -1.244600
O       1.034800    4.282000   -3.375700
C       1.516200    5.668700   -3.262700
H       1.856600    5.801500   -2.231400
C       2.694500    5.767700   -4.231000
H       2.332000    5.594000   -5.252400
H       3.391600    4.952500   -4.000300
C       3.432900    7.109400   -4.152800
H       4.307300    7.100200   -4.811200
H       2.798600    7.946600   -4.462100
H       3.786500    7.312700   -3.134700
C       0.356100    6.610500   -3.561100
H      -0.018600    6.452400   -4.578400
H      -0.462000    6.452100   -2.852700
H       0.680600    7.651900   -3.471500
O      -6.939100    0.468100   -0.779400
O       6.864100   -0.586500    0.080900
N      -1.461100   -0.329200    0.305300
N       1.244100   -0.634700    0.479700
C      -0.985400   -1.132300    1.193600
C       0.505300   -1.292200    1.299900
C      -1.721000   -2.001800    2.201800
H      -2.802900   -1.894300    2.124500
C       0.891300   -2.269300    2.402400
H       1.972400   -2.383100    2.487000
C      -1.229900   -3.429400    1.953900
C       0.164500   -3.573700    2.066700
C       0.754200   -4.829600    1.959400
H       1.829800   -4.944000    2.051700
C      -0.061000   -5.946800    1.742500
H       0.388300   -6.933300    1.674900
C      -1.445100   -5.802500    1.624400
H      -2.069400   -6.676400    1.463000
C      -2.038400   -4.538800    1.725000
H      -3.114900   -4.429000    1.636100
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C       0.230500   -1.737900    3.675400
C       0.875100   -1.486100    4.882900
H       1.951300   -1.599500    4.968100
C       0.113900   -1.095300    5.990600
H       0.605600   -0.911900    6.941600
C      -1.271500   -0.953200    5.884300
H      -1.854100   -0.659500    6.752600
C      -1.919600   -1.199700    4.668500
H      -2.996700   -1.092000    4.589000
C      -2.880000   -0.167600    0.096700
C      -3.526300   -0.941700   -0.881800
C      -4.883700   -0.728400   -1.161300
C      -5.615000    0.242100   -0.473500
C      -4.957500    1.036700    0.467500
C      -3.595000    0.849200    0.749800
C      -7.863200   -0.297300    0.001700
H      -8.861200   -0.020700   -0.344100
H      -7.709000   -1.374500   -0.143400
H      -7.767100   -0.065500    1.070300
C      -5.407100   -1.565300   -2.326400
H      -6.459000   -1.368400   -2.535700
C      -2.900600   -1.991300   -1.813700
H      -1.845600   -2.179900   -1.605400
C      -3.756900   -3.257700   -1.711900
C      -5.115400   -3.024500   -1.982900
C      -6.028800   -4.072000   -1.960400
H      -7.079000   -3.891400   -2.176400
C      -5.578600   -5.368200   -1.674400
H      -6.285300   -6.193200   -1.660300
C      -4.226800   -5.603800   -1.425200
H      -3.881300   -6.614000   -1.223000
C      -3.306800   -4.545500   -1.445700
H      -2.253300   -4.734400   -1.259100
C      -4.492800   -1.224800   -3.508300
C      -3.134600   -1.458000   -3.232400
C      -2.169400   -1.221700   -4.204900
H      -1.119800   -1.420700   -3.998300
C      -2.564400   -0.738600   -5.461600
H      -1.817500   -0.558800   -6.230100
C      -3.911600   -0.499500   -5.731000
H      -4.211800   -0.127300   -6.706300
C      -4.884900   -0.744400   -4.751500
H      -5.935000   -0.562600   -4.965000
C      -3.054700    1.910200    1.721200
H      -1.995100    1.783300    1.952900
C      -5.573000    2.233900    1.187400
H      -6.628900    2.361400    0.946800
C      -3.941800    1.875100    2.969900
C      -5.306500    2.037400    2.678100
C      -6.248500    2.057600    3.700000
H      -7.303700    2.189500    3.473200
C      -5.822400    1.927300    5.028900
H      -6.552000    1.948000    5.833500
C      -4.465500    1.791800    5.321400
H      -4.139400    1.714700    6.355100
C      -3.516400    1.768400    4.289000
H      -2.459200    1.674800    4.521000
C      -3.354300    3.259500    1.053000
C      -4.719100    3.434200    0.767100
C      -5.169100    4.604500    0.169500
H      -6.224900    4.739100   -0.051600
C      -4.245100    5.612000   -0.143900
H      -4.589800    6.531200   -0.609300
C      -2.891100    5.439200    0.140100
H      -2.177400    6.220400   -0.104900
C      -2.437500    4.257400    0.745000
H      -1.380300    4.128000    0.955900
C       2.678300   -0.704700    0.469700
C       3.339200   -1.595100   -0.394500
C       4.736000   -1.547000   -0.516100
C       5.492100   -0.620500    0.205000
C       4.831800    0.262100    1.061800
C       3.434500    0.237400    1.187900
C       7.346200    0.294400   -0.940200
H       8.435400    0.220600   -0.919700
H       6.976100   -0.002900   -1.929800
H       7.044000    1.331600   -0.747200
C       2.710800   -2.634300   -1.337200
H       1.622600   -2.684200   -1.259900
C       5.294700   -2.535900   -1.535900
H       6.381900   -2.488600   -1.604200
C       3.385700   -3.977500   -1.038400
C       4.785300   -3.918000   -1.130700
C       5.556300   -5.053300   -0.911000
H       6.639900   -5.004200   -0.980700
C       4.920200   -6.265400   -0.611400
H       5.514900   -7.158400   -0.442000
C       3.528400   -6.332000   -0.547500
H       3.040900   -7.280100   -0.337000
C       2.752600   -5.184400   -0.764800
H       1.668600   -5.241700   -0.725300
C       3.185000   -2.256200   -2.745800
C       4.586300   -2.203700   -2.853400
C       5.185400   -1.893300   -4.067900
H       6.268800   -1.862600   -4.155600
C       4.379500   -1.635500   -5.186700
H       4.842400   -1.397500   -6.140200
C       2.990500   -1.697400   -5.083500
H       2.372700   -1.513000   -5.957900
C       2.385900   -2.012200   -3.856900
H       1.302800   -2.084200   -3.782300
C       5.499200    1.367400    1.877000
H       6.585300    1.352600    1.781100
C       2.914800    1.361700    2.097200
H       1.827400    1.369200    2.196100
C       5.028700    1.194500    3.320200
C       3.630100    1.209800    3.443500
C       3.036800    1.148100    4.699000
H       1.956100    1.191300    4.800800
C       3.849100    1.038400    5.836800
H       3.393300    0.994800    6.822300
C       5.237600    0.996700    5.711000
H       5.860800    0.911800    6.596600
C       5.835300    1.081100    4.446300
H       6.917800    1.067700    4.348500
C       4.861200    2.671200    1.387100
C       3.458900    2.664700    1.496300
C       2.717400    3.772600    1.103600
H       1.633800    3.774400    1.182200
C       3.385100    4.899300    0.599400
H       2.809100    5.771000    0.302300
C       4.775100    4.907200    0.493700
H       5.286700    5.786400    0.111800
C       5.521900    3.786700    0.888000
H       6.606800    3.798000    0.815100
C       1.808700    1.440800   -2.004100
H       2.249400    1.751100   -1.054800
H       2.179200    2.094900   -2.788100
H       2.025100    0.409000   -2.292400

75
40_21_ts, E=-4161.655734 a.u.
Pd      0.200500    0.105700   -1.398200
C      -1.218900    0.519500   -2.895900
C      -0.043700    0.600200   -3.695700
H      -1.692300    1.438800   -2.559900
H       0.039200   -0.142100   -4.480900
H       0.382600    1.574600   -3.912300
C      -2.154400   -0.596000   -3.269700
O      -1.782300   -1.692400   -3.645000
O      -3.421000   -0.167900   -3.232000
C      -4.460700   -1.017800   -3.833700
H      -4.278100   -2.041600   -3.498100
C      -5.778400   -0.486900   -3.270400
H      -5.723700   -0.528600   -2.177500
H      -5.872500    0.573300   -3.539600
C      -4.346400   -0.930900   -5.352800
H      -4.499900    0.099300   -5.694000
H      -3.366300   -1.278700   -5.689400
H      -5.103200   -1.565300   -5.824500
C      -7.009200   -1.265500   -3.749600
H      -7.907600   -0.903900   -3.238600
H      -7.176200   -1.153500   -4.826100
H      -6.911700   -2.335900   -3.533700
O      -6.626600    0.164400    0.506200
O       7.156000   -0.405900   -1.236400
N      -0.982000    0.186500    0.440200
N       1.735300    0.030800    0.221800
C      -0.268300    0.236400    1.514100
C       1.226000    0.180000    1.391700
C      -0.703600    0.367600    2.969500
H      -1.788000    0.397500    3.073100
C       1.917500    0.296200    2.741000
H       3.003200    0.266800    2.646600
C      -0.050000   -0.788200    3.731800
C       1.349200   -0.833200    3.600800
C       2.097400   -1.770100    4.307000
H       3.177600   -1.805300    4.204200
C       1.437800   -2.654400    5.168700
H       2.013600   -3.377500    5.739000
C       0.050200   -2.598400    5.313200
H      -0.451500   -3.277600    5.996200
C      -0.703500   -1.666300    4.590200
H      -1.781600   -1.626000    4.705500
C      -0.007700    1.631600    3.483800
C       1.393000    1.590800    3.365700
C       2.175000    2.616700    3.887500
H       3.256900    2.580200    3.807800
C       1.547600    3.688800    4.533000
H       2.150200    4.486000    4.958500
C       0.156500    3.730000    4.648600
H      -0.320100    4.559800    5.162300
C      -0.631000    2.699900    4.121500
H      -1.711300    2.729700    4.220400
C      -2.425700    0.186000    0.504000
C      -3.129700   -1.028200    0.614300
C      -4.533000   -1.020100    0.641000
C      -5.248000    0.173500    0.529200
C      -4.544300    1.368100    0.370000
C      -3.142000    1.388100    0.366800
C      -7.240500    0.312600    1.791500
H      -8.318900    0.290000    1.622100
H      -6.957000   -0.507300    2.464000
H      -6.961200    1.266400    2.257400
C      -5.157600   -2.408000    0.742000
H      -6.247300   -2.369500    0.758400
C      -2.565600   -2.457200    0.677700
H      -1.474600   -2.493700    0.652200
C      -3.149200   -3.123800    1.931800
C      -4.553100   -3.074800    1.976800
C      -5.248200   -3.670400    3.022200
H      -6.334600   -3.636800    3.050800
C      -4.535100   -4.342800    4.024700
H      -5.071100   -4.818300    4.841200
C      -3.144900   -4.425900    3.960700
H      -2.599000   -4.974000    4.723800
C      -2.444900   -3.817000    2.908200
H      -1.362900   -3.894900    2.856700
C      -4.610200   -3.212800   -0.440300
C      -3.205900   -3.230900   -0.483700
C      -2.543600   -3.967700   -1.456900
H      -1.457700   -3.984500   -1.494100
C      -3.290800   -4.694900   -2.393900
H      -2.778400   -5.271200   -3.158500
C      -4.684500   -4.682800   -2.346600
H      -5.257000   -5.258800   -3.068300
C      -5.353400   -3.936300   -1.364800
H      -6.439600   -3.936900   -1.318400
C      -2.587300    2.811100    0.174300
H      -1.496100    2.854600    0.188000
C      -5.179500    2.736200    0.146400
H      -6.268700    2.687000    0.127500
C      -3.225100    3.697100    1.253000
C      -4.629400    3.648500    1.242600
C      -5.368900    4.420600    2.130500
H      -6.455600    4.386800    2.116600
C      -4.699400    5.263300    3.028900
H      -5.270300    5.874900    3.721800
C      -3.306900    5.334900    3.019600
H      -2.794700    6.008600    3.701100
C      -2.562000    4.551900    2.125200
H      -1.477900    4.619500    2.113000
C      -3.183200    3.328000   -1.140600
C      -4.586800    3.271000   -1.160600
C      -5.292700    3.721000   -2.269500
H      -6.378900    3.679900   -2.283600
C      -4.590600    4.245100   -3.364400
H      -5.136700    4.603500   -4.232300
C      -3.198900    4.325900   -3.335700
H      -2.662800    4.753600   -4.178300
C      -2.487600    3.868800   -2.216400
H      -1.402900    3.954300   -2.184200
C       3.150000   -0.060900   -0.008700
C       3.749100   -1.324800   -0.138200
C       5.090200   -1.432300   -0.534500
C       5.843400   -0.295000   -0.833800
C       5.243500    0.960000   -0.707200
C       3.907600    1.088600   -0.296700
C       7.334500   -0.545000   -2.651000
H       8.410300   -0.628600   -2.817200
H       6.832500   -1.444200   -3.029900
H       6.946100    0.329500   -3.188600
C       3.084200   -2.697900    0.042100
H       2.036200   -2.633300    0.341800
C       5.572100   -2.875400   -0.668200
H       6.621000   -2.935500   -0.960000
C       3.939600   -3.472400    1.049800
C       5.288800   -3.555300    0.670400
C       6.203900   -4.238500    1.462600
H       7.248400   -4.300400    1.168200
C       5.762400   -4.856800    2.640200
H       6.470100   -5.396500    3.262900
C       4.418000   -4.793700    3.006500
H       4.079200   -5.291700    3.911000
C       3.497100   -4.100000    2.208500
H       2.449200   -4.059400    2.492300
C       3.270700   -3.425100   -1.295100
C       4.620000   -3.526100   -1.677300
C       4.968400   -4.169600   -2.858400
H       6.012200   -4.259100   -3.150100
C       3.960200   -4.714900   -3.667000
H       4.226200   -5.221900   -4.590200
C       2.622100   -4.616400   -3.287700
H       1.846300   -5.046300   -3.914800
C       2.271100   -3.970500   -2.092600
H       1.227500   -3.906100   -1.792200
C       5.903500    2.289500   -1.062800
H       6.942600    2.165200   -1.368800
C       3.433400    2.551900   -0.316700
H       2.394400    2.673300   -0.002800
C       5.747700    3.197100    0.155800
C       4.409700    3.354600    0.550300
C       4.082600    4.224700    1.584000
H       3.045300    4.379100    1.866500
C       5.106200    4.910800    2.253100
H       4.858500    5.595200    3.059900
C       6.438100    4.728600    1.880800
H       7.226000    5.263200    2.403600
C       6.764300    3.872500    0.820600
H       7.799800    3.746800    0.514700
C       5.016900    2.904100   -2.152100
C       3.677700    3.046900   -1.747800
C       2.742200    3.619100   -2.602500
H       1.712800    3.757200   -2.277600
C       3.144000    4.038300   -3.879800
H       2.421800    4.495800   -4.550600
C       4.469700    3.885600   -4.284800
H       4.776600    4.217300   -5.272600
C       5.415200    3.319300   -3.417100
H       6.452100    3.219100   -3.728700
C       1.801200   -0.120700   -2.926100
H       2.451200    0.582000   -2.409800
H       2.005300   -0.061200   -3.990100
H       1.919900   -1.160800   -2.612100

76
41_12_ts, E=-4232.274850 a.u.
Pd      0.009100   -0.477800   -1.065400
C       0.043700   -1.665000   -3.162000
C       1.242700   -1.385700   -2.443400
H      -0.138200   -1.101900   -4.071500
H       1.730900   -2.204300   -1.916200
H       1.895700   -0.605300   -2.830500
C      -0.426700   -3.094900   -3.207500
O      -0.394200   -3.878700   -2.286600
O      -0.879400   -3.381800   -4.449300
C      -1.522500   -4.645600   -4.607600
H      -1.028400   -5.417900   -4.013700
H      -1.452200   -4.900500   -5.667300
C      -2.984500   -4.524600   -4.197400
O      -3.597600   -5.717100   -4.302100
H      -4.529400   -5.584800   -4.041300
O      -3.524000   -3.505000   -3.838700
O       6.954600   -0.523000   -0.911300
O      -6.820000    0.579100    0.133100
N       1.499000    0.205000    0.316600
N      -1.201700    0.502400    0.545400
C       1.029900    0.809600    1.352900
C      -0.459200    0.961700    1.488200
C       1.772400    1.432700    2.524500
H       2.853200    1.330600    2.426600
C      -0.837300    1.684300    2.774800
H      -1.917200    1.790700    2.881200
C       1.299700    2.886400    2.588100
C      -0.093400    3.020900    2.726700
C      -0.667300    4.278000    2.890700
H      -1.741800    4.383600    3.004000
C       0.162300    5.405300    2.919900
H      -0.274700    6.389000    3.064600
C       1.545100    5.271900    2.776600
H       2.180600    6.152100    2.808600
C       2.122600    4.008500    2.605300
H       3.198200    3.906400    2.498200
C       1.206200    0.749700    3.771700
C      -0.186900    0.885900    3.906100
C      -0.837600    0.394700    5.034000
H      -1.912100    0.503900    5.142500
C      -0.085000   -0.233400    6.033200
H      -0.581600   -0.606100    6.924300
C       1.298200   -0.372000    5.897500
H       1.874100   -0.852600    6.683000
C       1.952800    0.117100    4.761300
H       3.028500    0.012500    4.659600
C       2.915100    0.054700    0.086400
C       3.597100    1.003000   -0.694200
C       4.948400    0.806300   -1.013700
C       5.638000   -0.320300   -0.560500
C       4.944600   -1.278600    0.181300
C       3.588500   -1.105800    0.499800
C       7.901400    0.011000    0.020700
H       8.890700   -0.219500   -0.379500
H       7.789400    1.098400    0.121400
H       7.788200   -0.450900    1.010100
C       5.511200    1.860400   -1.964300
H       6.556800    1.675900   -2.212400
C       3.017500    2.255800   -1.369900
H       1.968400    2.432600   -1.124200
C       3.918700    3.435200   -0.989900
C       5.270000    3.217000   -1.305500
C       6.220900    4.198400   -1.051300
H       7.265700    4.030800   -1.301600
C       5.816100    5.415300   -0.485700
H       6.552300    6.189400   -0.289000
C       4.471500    5.640900   -0.191900
H       4.161400    6.593900    0.228100
C       3.513600    4.648800   -0.446700
H       2.465900    4.831700   -0.224800
C       4.594600    1.824800   -3.192200
C       3.243500    2.042700   -2.871600
C       2.278700    2.066700   -3.872600
H       1.235800    2.257100   -3.627300
C       2.666200    1.860000   -5.205100
H       1.920000    1.885400   -5.994600
C       4.005800    1.634200   -5.520600
H       4.300300    1.476800   -6.554200
C       4.979000    1.617600   -4.511100
H       6.023400    1.447700   -4.759600
C       3.001100   -2.331700    1.215900
H       1.946200   -2.216500    1.473400
C       5.507700   -2.629500    0.616200
H       6.559000   -2.743100    0.350000
C       3.881800   -2.606300    2.439100
C       5.240400   -2.756000    2.114300
C       6.175300   -3.035900    3.104100
H       7.225600   -3.157800    2.850600
C       5.747500   -3.180000    4.431000
H       6.471200   -3.404400    5.209400
C       4.395700   -3.054900    4.750800
H       4.067600   -3.189500    5.778000
C       3.453900   -2.769600    3.751600
H       2.400300   -2.684100    4.002300
C       3.250400   -3.510400    0.265300
C       4.608800   -3.671700   -0.057100
C       5.014400   -4.696200   -0.902900
H       6.065000   -4.820900   -1.152100
C       4.052300   -5.569200   -1.431300
H       4.362300   -6.374000   -2.092000
C       2.704600   -5.409700   -1.111600
H       1.961800   -6.086100   -1.524200
C       2.295900   -4.376100   -0.255500
H       1.243800   -4.255100   -0.013800
C      -2.635700    0.583300    0.550300
C      -3.287800    1.643000   -0.104100
C      -4.684200    1.630900   -0.237700
C      -5.448800    0.577500    0.267800
C      -4.798000   -0.469700    0.922500
C      -3.400900   -0.484300    1.051800
C      -7.298500   -0.070900   -1.050600
H      -8.387600    0.001200   -1.020700
H      -6.921500    0.422800   -1.955400
H      -6.998900   -1.126200   -1.074500
C      -2.650500    2.860300   -0.794200
H      -1.562500    2.887000   -0.703600
C      -5.233800    2.820900   -1.019400
H      -6.320800    2.794600   -1.100700
C      -3.321500    4.108400   -0.209700
C      -4.721000    4.077700   -0.318200
C      -5.488400    5.140400    0.143200
H      -6.571900    5.113300    0.060200
C      -4.849000    6.253700    0.704800
H      -5.441000    7.090500    1.064500
C      -3.457300    6.298000    0.786800
H      -2.967100    7.174200    1.202500
C      -2.685000    5.222500    0.325000
H      -1.601000    5.264700    0.379500
C      -3.119500    2.805400   -2.253200
C      -4.520300    2.783600   -2.374900
C      -5.114900    2.752300   -3.630100
H      -6.197900    2.744700   -3.726500
C      -4.304800    2.746300   -4.775200
H      -4.764200    2.726100   -5.759400
C      -2.916200    2.779800   -4.655800
H      -2.295200    2.791800   -5.547200
C      -2.316200    2.812400   -3.387800
H      -1.233100    2.862300   -3.295100
C      -5.478800   -1.709400    1.497500
H      -6.564500   -1.662800    1.407200
C      -2.895100   -1.776800    1.711100
H      -1.808000   -1.816700    1.805800
C      -5.008500   -1.836300    2.945800
C      -3.610200   -1.893900    3.061600
C      -3.018300   -2.100500    4.302000
H      -1.938500   -2.179400    4.391100
C      -3.830700   -2.216000    5.439300
H      -3.375700   -2.382700    6.412000
C      -5.218200   -2.130000    5.326700
H      -5.841500   -2.220200    6.211800
C      -5.815100   -1.945300    4.072200
H      -6.897200   -1.898400    3.980500
C      -4.855600   -2.897900    0.759200
C      -3.453400   -2.927300    0.862700
C      -2.725200   -3.947000    0.262400
H      -1.641400   -3.973800    0.335800
C      -3.405400   -4.950700   -0.443300
H      -2.840500   -5.752000   -0.911000
C      -4.795800   -4.926000   -0.537900
H      -5.319000   -5.717200   -1.068900
C      -5.530000   -3.893100    0.063500
H      -6.615300   -3.880300   -0.003100
C      -1.779400   -0.935700   -2.345500
H      -2.227200   -1.408300   -1.469000
H      -2.167100   -1.439700   -3.226700
H      -1.964800    0.136700   -2.438700

77
41_21_ts, E=-4232.267583 a.u.
Pd      0.213300    0.159900   -1.403400
C      -1.194500    0.658100   -2.892700
C      -0.015100    0.789900   -3.676400
H      -1.672400    1.549900   -2.494600
H       0.075600    0.096800   -4.504400
H       0.412200    1.776200   -3.825600
C      -2.119700   -0.436900   -3.323100
O      -1.773600   -1.454100   -3.890400
O      -3.399300   -0.096700   -3.081000
C      -4.382700   -0.981600   -3.622700
H      -4.340500   -1.957000   -3.135000
H      -4.203200   -1.140500   -4.691800
C      -5.747600   -0.353200   -3.421400
O      -5.982300    0.747000   -2.986200
O      -6.699400   -1.224500   -3.825500
H      -7.557600   -0.778100   -3.694200
O      -6.623600    0.052200    0.161800
O       7.171000   -0.266500   -1.191800
N      -0.988300    0.122900    0.417800
N       1.728800    0.011600    0.223800
C      -0.291000    0.120800    1.502700
C       1.205000    0.089900    1.394800
C      -0.746200    0.168700    2.956600
H      -1.832400    0.179000    3.046400
C       1.879100    0.143400    2.756300
H       2.966200    0.132900    2.674500
C      -0.085200   -1.016500    3.665500
C       1.315700   -1.037100    3.548100
C       2.068600   -2.001100    4.211800
H       3.150200   -2.017200    4.119400
C       1.411800   -2.938100    5.018000
H       1.991000   -3.683400    5.555200
C       0.022200   -2.906200    5.151000
H      -0.477100   -3.626000    5.793000
C      -0.735900   -1.945800    4.470800
H      -1.815400   -1.923500    4.577800
C      -0.073500    1.413100    3.544300
C       1.329000    1.396900    3.440900
C       2.090700    2.405100    4.023700
H       3.173800    2.387400    3.954900
C       1.441300    3.434200    4.715700
H       2.027900    4.216600    5.188400
C       0.048500    3.450900    4.817100
H      -0.444900    4.246700    5.367500
C      -0.718700    2.438600    4.228800
H      -1.800400    2.448100    4.316700
C      -2.432800    0.108100    0.438400
C      -3.130400   -1.113900    0.451000
C      -4.533000   -1.114200    0.391400
C      -5.249900    0.076800    0.267500
C      -4.547600    1.282100    0.205300
C      -3.150800    1.311600    0.323000
C      -7.311000    0.201900    1.408700
H      -8.377800    0.180700    1.176800
H      -7.068500   -0.618300    2.097200
H      -7.059100    1.155000    1.891000
C      -5.152100   -2.509000    0.419500
H      -6.241200   -2.476900    0.376000
C      -2.560200   -2.541300    0.499900
H      -1.469100   -2.571700    0.535100
C      -3.208500   -3.247900    1.699300
C      -4.612900   -3.206000    1.667700
C      -5.361200   -3.831800    2.657300
H      -6.447700   -3.802800    2.627100
C      -4.700800   -4.526300    3.680500
H      -5.278300   -5.024100    4.454300
C      -3.308700   -4.602900    3.690800
H      -2.802900   -5.168800    4.468400
C      -2.555400   -3.965000    2.693900
H      -1.472100   -4.039500    2.698100
C      -4.533700   -3.279700   -0.750000
C      -3.128100   -3.282500   -0.718100
C      -2.406700   -3.973800   -1.683200
H      -1.319700   -3.980900   -1.660600
C      -3.094400   -4.672000   -2.686100
H      -2.535600   -5.211700   -3.444900
C      -4.488600   -4.677600   -2.711700
H      -5.015300   -5.225900   -3.487500
C      -5.218000   -3.976500   -1.739200
H      -6.304600   -3.978300   -1.760900
C      -2.598000    2.747800    0.288500
H      -1.514300    2.797000    0.415900
C      -5.173500    2.656700   -0.001500
H      -6.253400    2.600500   -0.137800
C      -3.352000    3.545900    1.362100
C      -4.747900    3.491700    1.206800
C      -5.581100    4.190900    2.071900
H      -6.660500    4.154500    1.945500
C      -5.015200    4.965300    3.094500
H      -5.659900    5.519200    3.771000
C      -3.629900    5.044300    3.230300
H      -3.196600    5.666600    4.008700
C      -2.790100    4.336200    2.357500
H      -1.711100    4.414000    2.455200
C      -3.066800    3.361000   -1.034100
C      -4.458900    3.290300   -1.200000
C      -5.056700    3.818800   -2.336800
H      -6.131300    3.747200   -2.474700
C      -4.257900    4.439900   -3.306300
H      -4.720300    4.858400   -4.195700
C      -2.877400    4.534700   -3.130600
H      -2.268200    5.037800   -3.876600
C      -2.273600    3.992800   -1.986700
H      -1.199200    4.084500   -1.836000
C       3.147100   -0.046900    0.004500
C       3.767100   -1.293100   -0.184000
C       5.113900   -1.359200   -0.569600
C       5.852500   -0.196400   -0.799800
C       5.231700    1.041100   -0.614700
C       3.889500    1.127700   -0.213800
C       7.368100   -0.325800   -2.609600
H       8.446900   -0.386100   -2.766500
H       6.883000   -1.209400   -3.043000
H       6.974300    0.571700   -3.103700
C       3.122000   -2.683600   -0.083900
H       2.069900   -2.651000    0.206500
C       5.620000   -2.785800   -0.773400
H       6.672800   -2.814400   -1.055800
C       3.978400   -3.497400    0.891500
C       5.332800   -3.539700    0.524200
C       6.249700   -4.250100    1.289900
H       7.298200   -4.280500    1.004900
C       5.805100   -4.936500    2.427800
H       6.514200   -5.497800    3.029500
C       4.455900   -4.913300    2.781100
H       4.115100   -5.463700    3.653900
C       3.533000   -4.192200    2.010100
H       2.481500   -4.182700    2.283100
C       3.334500   -3.336400   -1.455200
C       4.689300   -3.396700   -1.826400
C       5.060600   -3.971700   -3.035500
H       6.108800   -4.029900   -3.319200
C       4.070100   -4.488900   -3.883500
H       4.354200   -4.942400   -4.828800
C       2.726600   -4.430900   -3.515300
H       1.964700   -4.839300   -4.173100
C       2.352600   -3.854300   -2.292000
H       1.304900   -3.822200   -2.000400
C       5.874200    2.397300   -0.892500
H       6.918400    2.305400   -1.192700
C       3.392400    2.582500   -0.162100
H       2.348500    2.671600    0.146000
C       5.691100    3.237100    0.370100
C       4.346700    3.353300    0.756900
C       3.994800    4.162800    1.830900
H       2.952100    4.286900    2.108700
C       5.000200    4.828400    2.546600
H       4.733000    5.465900    3.385000
C       6.338700    4.686200    2.180700
H       7.112400    5.204500    2.739800
C       6.689800    3.892000    1.081000
H       7.730300    3.798400    0.781000
C       4.989500    3.054600   -1.958400
C       3.644000    3.155600   -1.562500
C       2.708700    3.757600   -2.396800
H       1.673800    3.863000   -2.076800
C       3.117400    4.249400   -3.645700
H       2.395300    4.730700   -4.299700
C       4.449600    4.138300   -4.042800
H       4.761800    4.526100   -5.008300
C       5.394700    3.541600   -3.195200
H       6.436300    3.473900   -3.499700
C       1.829600    0.027000   -2.925700
H       2.470700    0.712900   -2.376800
H       2.034800    0.133100   -3.985800
H       1.957700   -1.024700   -2.656700

78
42_12_ts, E=-4395.108236 a.u.
Pd      0.196600    0.390500   -0.466900
C       1.415800    2.244000   -1.430600
C       0.036500    2.348700   -1.079000
H       1.656800    2.218300   -2.488500
H      -0.221600    2.919300   -0.188000
H      -0.693100    2.361800   -1.887300
C       2.416300    2.988100   -0.572500
O       2.294800    3.171900    0.620900
O       3.437300    3.409700   -1.326700
C       4.511200    4.133200   -0.647500
C       5.734700    4.241000   -1.573000
C       4.155000    5.613000   -0.339500
H       4.726600    3.565600    0.258200
C       6.507000    5.430400   -0.911500
C       5.272900    4.838800   -2.924300
H       6.293500    3.303800   -1.662800
C       5.282400    6.416500   -1.049200
H       3.165400    5.873700   -0.729400
H       4.132300    5.793000    0.739500
H       6.064400    4.749900   -3.673800
H       4.399500    4.315600   -3.320600
C       4.974400    6.328100   -2.569400
H       5.608500    7.014500   -3.140100
H       3.936600    6.610300   -2.779100
C       6.959700    5.169300    0.539600
H       7.680800    4.343200    0.569300
H       7.465900    6.052900    0.944700
H       6.147100    4.922000    1.228200
C       7.764700    5.850700   -1.694200
H       8.207800    6.749500   -1.250100
H       8.522700    5.059600   -1.645400
H       7.580400    6.063400   -2.749300
C       5.453600    7.836500   -0.525500
H       6.266600    8.358700   -1.043300
H       4.539300    8.423100   -0.679200
H       5.674200    7.848600    0.548600
O      -5.739400    4.045800   -0.565600
O       5.045000   -4.659300    0.029800
N      -1.812600    0.070800    0.210500
N       0.249200   -1.713900    0.295200
C      -2.022200   -1.092700    0.723000
C      -0.884100   -2.072500    0.783100
C      -3.302600   -1.676900    1.300200
H      -4.133000   -0.972500    1.252800
C      -1.304800   -3.388300    1.424300
H      -0.479700   -4.099300    1.476000
C      -3.554700   -2.971200    0.524500
C      -2.490400   -3.887700    0.595500
C      -2.606300   -5.148600    0.018300
H      -1.788200   -5.859800    0.076800
C      -3.798800   -5.492500   -0.629400
H      -3.905200   -6.480500   -1.067700
C      -4.853300   -4.579900   -0.705100
H      -5.776800   -4.858800   -1.203900
C      -4.734900   -3.308900   -0.131000
H      -5.556800   -2.601800   -0.188200
C      -2.945100   -2.102400    2.726500
C      -1.878200   -3.016000    2.792600
C      -1.489400   -3.559500    4.013500
H      -0.668800   -4.268300    4.065600
C      -2.179400   -3.187800    5.173100
H      -1.893800   -3.618300    6.128500
C      -3.238500   -2.279600    5.107500
H      -3.774000   -2.005700    6.011800
C      -3.626000   -1.727700    3.881100
H      -4.451600   -1.024800    3.831800
C      -2.867800    1.043600    0.058200
C      -3.573600    1.111900   -1.154800
C      -4.536800    2.111900   -1.350500
C      -4.816500    3.045700   -0.350700
C      -4.082200    2.999400    0.835700
C      -3.102800    2.015100    1.044300
C      -7.071500    3.715500   -0.157900
H      -7.687700    4.587900   -0.384200
H      -7.450800    2.844500   -0.708000
H      -7.116100    3.503000    0.918200
C      -5.129500    2.123200   -2.757900
H      -5.861900    2.920000   -2.890500
C      -3.365800    0.253100   -2.412200
H      -2.626300   -0.538600   -2.277200
C      -4.738700   -0.286800   -2.825900
C      -5.694900    0.726400   -3.006000
C      -6.987800    0.412300   -3.408300
H      -7.725400    1.197800   -3.553500
C      -7.326400   -0.927400   -3.643200
H      -8.333200   -1.180700   -3.963100
C      -6.372000   -1.931900   -3.484000
H      -6.635600   -2.966500   -3.686100
C      -5.068700   -1.613700   -3.075700
H      -4.326000   -2.398300   -2.960300
C      -3.927400    2.259300   -3.698600
C      -2.972400    1.244700   -3.514000
C      -1.827100    1.206100   -4.301500
H      -1.097000    0.409800   -4.172200
C      -1.630000    2.195900   -5.276100
H      -0.741800    2.168600   -5.901500
C      -2.574300    3.206800   -5.452300
H      -2.417400    3.969400   -6.209800
C      -3.732100    3.241200   -4.661800
H      -4.469700    4.026700   -4.804100
C      -2.337900    2.230400    2.359700
H      -1.569900    1.475600    2.540900
C      -4.156600    4.035900    1.954100
H      -4.919400    4.791900    1.765300
C      -3.377300    2.297800    3.483100
C      -4.368800    3.266900    3.255900
C      -5.375200    3.478600    4.191000
H      -6.138400    4.233300    4.016700
C      -5.384800    2.723700    5.371900
H      -6.164700    2.887500    6.110100
C      -4.386700    1.779100    5.609800
H      -4.386500    1.213400    6.537600
C      -3.373600    1.564300    4.663900
H      -2.590900    0.836100    4.857500
C      -1.758800    3.648700    2.260300
C      -2.745500    4.625700    2.043600
C      -2.397100    5.965800    1.934200
H      -3.160600    6.721200    1.766400
C      -1.047900    6.333100    2.042700
H      -0.767800    7.379500    1.959100
C      -0.068700    5.364100    2.256700
H       0.976000    5.650300    2.334200
C      -0.421800    4.011100    2.370400
H       0.348100    3.261900    2.528800
C       1.410900   -2.557700    0.280400
C       1.708600   -3.334200   -0.853100
C       2.923600   -4.031700   -0.925700
C       3.856900   -3.965900    0.111000
C       3.557600   -3.193300    1.234600
C       2.352700   -2.479300    1.320800
C       6.122900   -3.922800   -0.558900
H       6.988000   -4.588900   -0.554500
H       5.888800   -3.631000   -1.590800
H       6.351400   -3.019000    0.020300
C       0.874900   -3.487400   -2.135700
H      -0.074000   -2.947900   -2.100300
C       3.121300   -4.779100   -2.241800
H       4.066000   -5.322900   -2.269900
C       0.690600   -4.990200   -2.374300
C       1.907000   -5.690000   -2.414900
C       1.925700   -7.060700   -2.643400
H       2.868500   -7.600800   -2.672100
C       0.715700   -7.736900   -2.849400
H       0.721400   -8.807600   -3.032500
C      -0.491200   -7.037900   -2.837800
H      -1.423800   -7.564900   -3.020800
C      -0.508200   -5.655700   -2.602300
H      -1.448600   -5.112200   -2.604600
C       1.780700   -3.012500   -3.278400
C       2.998500   -3.713600   -3.336100
C       3.930000   -3.421500   -4.324800
H       4.867500   -3.969800   -4.377400
C       3.643200   -2.422400   -5.266800
H       4.365400   -2.193300   -6.045100
C       2.431800   -1.734200   -5.216700
H       2.209100   -0.973200   -5.959500
C       1.490800   -2.030400   -4.218800
H       0.535500   -1.510000   -4.194600
C       4.486200   -2.970600    2.426300
H       5.405200   -3.552300    2.347700
C       2.280800   -1.615500    2.589500
H       1.356200   -1.040000    2.668400
C       3.679500   -3.302200    3.680600
C       2.494400   -2.556000    3.779900
C       1.684300   -2.673700    4.903400
H       0.783300   -2.074300    4.998300
C       2.047500   -3.568700    5.919900
H       1.422400   -3.662800    6.803800
C       3.211400   -4.329200    5.807800
H       3.486700   -5.020500    6.599200
C       4.038700   -4.193400    4.684800
H       4.955800   -4.771500    4.605200
C       4.723900   -1.458000    2.475000
C       3.527800   -0.722000    2.552800
C       3.558300    0.666100    2.612300
H       2.638800    1.242100    2.669200
C       4.797500    1.324600    2.596900
H       4.825000    2.409000    2.653900
C       5.983400    0.595500    2.522500
H       6.939500    1.111500    2.520000
C       5.950500   -0.805800    2.459800
H       6.876400   -1.374100    2.412300
C       2.330300    0.362100   -1.173700
H       2.637000    0.050500   -0.173400
H       3.148600    0.910600   -1.631200
H       2.054200   -0.457300   -1.842200

79
42_21_ts, E=-4395.099941 a.u.
Pd      0.313000   -0.322300   -1.071100
C      -1.400400   -0.387700   -2.291700
C      -0.422600   -0.693900   -3.283000
H      -1.796400    0.623900   -2.241600
H      -0.515000   -1.668900   -3.746500
H      -0.053500    0.102900   -3.921100
C      -2.380500   -1.498400   -2.032300
O      -2.074800   -2.675800   -2.004900
O      -3.628900   -1.018200   -1.965000
C      -4.713800   -1.996800   -2.031500
C      -6.066100   -1.300300   -1.790000
C      -4.874500   -2.609300   -3.453000
H      -4.494600   -2.753800   -1.280400
C      -7.060900   -2.313200   -2.451500
C      -6.157100   -0.076800   -2.732500
H      -6.252400   -1.065200   -0.737900
C      -6.333600   -2.250700   -3.849400
H      -4.151600   -2.182900   -4.157100
H      -4.703300   -3.689700   -3.435000
H      -7.012100    0.549700   -2.461600
H      -5.267900    0.551500   -2.667000
C      -6.336500   -0.724300   -4.139500
H      -7.275000   -0.415800   -4.613000
H      -5.530900   -0.452900   -4.831600
C      -7.082400   -3.714700   -1.811000
H      -7.489000   -3.659600   -0.793900
H      -7.736500   -4.383100   -2.383100
H      -6.102900   -4.193700   -1.744700
C      -8.519500   -1.817800   -2.462900
H      -9.157800   -2.523200   -3.007700
H      -8.906400   -1.757900   -1.438200
H      -8.652300   -0.835400   -2.921000
C      -6.895000   -3.102800   -4.980700
H      -7.931300   -2.829600   -5.212200
H      -6.309500   -2.968600   -5.898900
H      -6.874400   -4.171000   -4.733400
O      -5.995800    1.257100    1.359700
O       7.125600   -1.672700   -1.900000
N      -0.428400    0.616100    0.754400
N       2.160600    0.042600    0.130800
C       0.497900    0.987800    1.570300
C       1.925100    0.686800    1.217300
C       0.394300    1.734700    2.895600
H      -0.639500    1.953000    3.164000
C       2.896200    1.212200    2.262200
H       3.932600    0.997500    2.001000
C       1.129900    0.885500    3.936500
C       2.460900    0.592800    3.590400
C       3.287000   -0.098000    4.471800
H       4.313500   -0.326700    4.202200
C       2.781100   -0.476100    5.720900
H       3.422500   -1.000100    6.423400
C       1.467000   -0.164200    6.075500
H       1.089700   -0.443200    7.055000
C       0.631500    0.516700    5.181900
H      -0.388300    0.759500    5.461700
C       1.258000    2.987700    2.722700
C       2.595400    2.707700    2.389500
C       3.531100    3.734300    2.306800
H       4.566100    3.518100    2.061700
C       3.123000    5.048900    2.561800
H       3.849700    5.854800    2.516000
C       1.795000    5.326900    2.892200
H       1.491700    6.348500    3.102400
C       0.852500    4.295100    2.973600
H      -0.176800    4.511300    3.241600
C      -1.830400    0.836600    1.017500
C      -2.586800   -0.130400    1.704600
C      -3.974700    0.033900    1.834200
C      -4.624800    1.136600    1.276400
C      -3.869000    2.089500    0.590400
C      -2.478600    1.955700    0.466800
C      -6.459200    1.976500    2.508200
H      -7.548800    1.993400    2.441700
H      -6.155200    1.479400    3.438400
H      -6.074900    3.004600    2.514700
C      -4.658300   -1.095500    2.598800
H      -5.735800   -0.947800    2.678700
C      -2.097200   -1.428000    2.365800
H      -1.019400   -1.579300    2.277600
C      -2.570100   -1.392900    3.827900
C      -3.954500   -1.185500    3.952900
C      -4.556700   -1.165500    5.204900
H      -5.629100   -1.011600    5.297600
C      -3.771700   -1.376800    6.347100
H      -4.235500   -1.368900    7.329400
C      -2.405900   -1.626200    6.222200
H      -1.807900   -1.822800    7.108100
C      -1.799700   -1.640900    4.956900
H      -0.739600   -1.855100    4.863200
C      -4.290400   -2.402600    1.890100
C      -2.903400   -2.576800    1.748900
C      -2.393100   -3.743500    1.194800
H      -1.319800   -3.882500    1.092200
C      -3.276700   -4.751800    0.786000
H      -2.884800   -5.668200    0.354800
C      -4.652500   -4.586300    0.940000
H      -5.331600   -5.377800    0.636600
C      -5.167500   -3.403600    1.492100
H      -6.239600   -3.279900    1.621900
C      -1.850700    3.128000   -0.306200
H      -0.765000    3.053700   -0.396900
C      -4.427300    3.333300   -0.095800
H      -5.512200    3.400600   -0.009900
C      -2.295100    4.416600    0.401300
C      -3.690900    4.521500    0.524400
C      -4.265600    5.642400    1.111200
H      -5.346300    5.725000    1.199300
C      -3.438300    6.678100    1.567600
H      -3.879900    7.560000    2.022900
C      -2.054900    6.588900    1.418200
H      -1.420600    7.406100    1.750700
C      -1.476500    5.455500    0.827500
H      -0.399700    5.396700    0.698300
C      -2.553800    3.181100   -1.665800
C      -3.950300    3.284900   -1.550600
C      -4.740900    3.393300   -2.688200
H      -5.820600    3.480700   -2.601000
C      -4.131600    3.399600   -3.951400
H      -4.744800    3.487700   -4.843600
C      -2.744900    3.308400   -4.065900
H      -2.278900    3.332900   -5.047100
C      -1.947200    3.201800   -2.917100
H      -0.863100    3.156900   -3.003400
C       3.484900   -0.328100   -0.283800
C       3.958700   -1.618900    0.003100
C       5.181100   -2.056500   -0.526600
C       5.931500   -1.235000   -1.370800
C       5.452800    0.044400   -1.662000
C       4.240000    0.506400   -1.127300
C       7.005300   -2.362700   -3.149800
H       8.017700   -2.652400   -3.438200
H       6.379600   -3.258700   -3.052300
H       6.574300   -1.713300   -3.922600
C       3.250400   -2.714600    0.813700
H       2.290400   -2.395200    1.224200
C       5.527100   -3.496300   -0.151100
H       6.489700   -3.809300   -0.556700
C       4.234700   -3.166200    1.896900
C       5.471600   -3.575700    1.373700
C       6.477700   -4.032500    2.216800
H       7.435200   -4.347900    1.810300
C       6.239900   -4.092100    3.596600
H       7.019300   -4.452200    4.262100
C       5.004300   -3.704900    4.115100
H       4.820700   -3.771200    5.184100
C       3.992100   -3.239700    3.263600
H       3.028200   -2.945600    3.669800
C       3.114300   -3.907700   -0.140400
C       4.349600   -4.336300   -0.657200
C       4.409000   -5.416700   -1.528800
H       5.364700   -5.757100   -1.920500
C       3.223300   -6.072700   -1.891500
H       3.263100   -6.919800   -2.570400
C       1.997900   -5.647100   -1.380500
H       1.083300   -6.161100   -1.661900
C       1.938900   -4.559300   -0.496100
H       0.981900   -4.235000   -0.093300
C       6.111700    1.031000   -2.622200
H       7.056500    0.655000   -3.015700
C       3.867800    1.902200   -1.656200
H       2.924900    2.278800   -1.254000
C       6.266700    2.347600   -1.863600
C       5.050000    2.830500   -1.356200
C       4.996800    4.068200   -0.725400
H       4.050600    4.463700   -0.367600
C       6.177200    4.808000   -0.565100
H       6.143300    5.777800   -0.076200
C       7.390900    4.311400   -1.040400
H       8.301500    4.889700   -0.912600
C       7.438700    3.076800   -1.701400
H       8.379800    2.699500   -2.093000
C       5.063700    1.301000   -3.708000
C       3.846800    1.773300   -3.184700
C       2.795700    2.099500   -4.034100
H       1.864600    2.492600   -3.630600
C       2.955100    1.938000   -5.418600
H       2.141900    2.199200   -6.090400
C       4.158100    1.458800   -5.936300
H       4.278000    1.341100   -7.009500
C       5.222000    1.141100   -5.079200
H       6.165100    0.785500   -5.487200
C       1.523000   -1.277200   -2.676200
H       2.302400   -0.526500   -2.565500
H       1.507100   -1.598300   -3.712500
H       1.650100   -2.158000   -2.041900

80
AA_12_ts, E=-4083.027444 a.u.
Pd      0.043800   -0.191500   -1.385500
C       0.247400   -0.610300   -3.725600
C       1.400700   -0.379800   -2.914300
H       0.013500    0.139300   -4.471400
H       2.026400   -1.228800   -2.642200
H       1.915500    0.573700   -3.022000
C       0.015100   -2.035300   -4.147600
O       0.037500   -2.999900   -3.413600
O      -0.184300   -2.121100   -5.478900
H      -0.288300   -3.069300   -5.692000
O       6.971000    0.393100   -0.748500
O      -6.914100    0.123500   -0.039100
N       1.432800   -0.023400    0.249800
N      -1.296600   -0.028700    0.432100
C       0.888000    0.031200    1.415800
C      -0.611900    0.026900    1.518200
C       1.548300    0.139400    2.782400
H       2.636000    0.144700    2.712600
C      -1.077500    0.124500    2.965800
H      -2.164800    0.119900    3.045800
C       0.972200    1.404000    3.421900
C      -0.430100    1.392600    3.527100
C      -1.096000    2.426900    4.177500
H      -2.177900    2.418000    4.265700
C      -0.349400    3.475400    4.728200
H      -0.859400    4.277900    5.253200
C       1.042400    3.491000    4.615300
H       1.612800    4.306400    5.050300
C       1.712700    2.454800    3.954700
H       2.795100    2.466300    3.871200
C       0.995900   -1.032100    3.597800
C      -0.406800   -1.041600    3.693500
C      -1.054700   -1.996400    4.471700
H      -2.137300   -2.001800    4.550400
C      -0.289400   -2.942800    5.162700
H      -0.784800   -3.682500    5.785000
C       1.104100   -2.931800    5.069800
H       1.689400   -3.662600    5.620300
C       1.756000   -1.975400    4.282900
H       2.839200   -1.964900    4.216800
C       2.862200    0.068200    0.068600
C       3.435100    1.319000   -0.218700
C       4.808800    1.420100   -0.479900
C       5.628700    0.290400   -0.456400
C       5.047300   -0.955600   -0.215700
C       3.671300   -1.079900    0.036900
C       7.807300    0.610900    0.393200
H       8.830500    0.673500    0.017600
H       7.545200    1.546100    0.904800
H       7.727900   -0.219000    1.107400
C       5.255100    2.824900   -0.878900
H       6.323200    2.873100   -1.093000
C       2.714500    2.666600   -0.382200
H       1.644200    2.612000   -0.174000
C       3.437900    3.678900    0.511800
C       4.815000    3.759500    0.246000
C       5.617900    4.649600    0.949500
H       6.682500    4.715800    0.738600
C       5.037300    5.475200    1.922200
H       5.657000    6.177700    2.472300
C       3.667100    5.408800    2.173600
H       3.220100    6.064000    2.916300
C       2.858800    4.508200    1.465000
H       1.790700    4.464300    1.659100
C       4.389900    3.192400   -2.088900
C       3.013000    3.109600   -1.819800
C       2.085000    3.430300   -2.804200
H       1.019100    3.384000   -2.591200
C       2.536800    3.828000   -4.071600
H       1.818200    4.087900   -4.844100
C       3.903400    3.901400   -4.339400
H       4.247600    4.211700   -5.321800
C       4.838700    3.584100   -3.344000
H       5.903600    3.646900   -3.552500
C       3.237900   -2.550100    0.156700
H       2.170300   -2.671100    0.352200
C       5.777700   -2.292100   -0.308100
H       6.841500   -2.166900   -0.511600
C       4.114200   -3.197600    1.234400
C       5.489100   -3.044500    0.988900
C       6.426100   -3.598300    1.853400
H       7.489700   -3.484000    1.658600
C       5.986000   -4.325800    2.967700
H       6.712100   -4.766700    3.644700
C       4.621800   -4.503200    3.196400
H       4.287200   -5.089700    4.047800
C       3.677500   -3.940800    2.325000
H       2.615800   -4.092500    2.498200
C       3.674500   -3.211200   -1.158500
C       5.050200   -3.070800   -1.408500
C       5.618300   -3.621200   -2.550200
H       6.682300   -3.511800   -2.743500
C       4.803300   -4.324800   -3.449000
H       5.240800   -4.761600   -4.342300
C       3.439600   -4.469800   -3.197500
H       2.813200   -5.020900   -3.893200
C       2.865800   -3.913000   -2.044500
H       1.802400   -4.025300   -1.857400
C      -2.732600    0.011900    0.409900
C      -3.399900    1.238300    0.233400
C      -4.794500    1.263700    0.080100
C      -5.543100    0.085200    0.092500
C      -4.876100   -1.130300    0.257700
C      -3.480900   -1.178200    0.400500
C      -7.390500    0.022800   -1.385500
H      -8.480500    0.051100   -1.327700
H      -7.034000    0.860900   -1.998100
H      -7.071300   -0.917200   -1.852900
C      -2.779700    2.639900    0.108800
H      -1.693500    2.642400    0.220100
C      -5.359400    2.661900   -0.156400
H      -6.444900    2.656400   -0.259000
C      -3.479900    3.537800    1.134900
C      -4.877400    3.534400    1.001000
C      -5.669300    4.313100    1.836400
H      -6.751200    4.306800    1.732000
C      -5.055900    5.117700    2.806000
H      -5.666800    5.732800    3.460500
C      -3.666100    5.144800    2.920300
H      -3.196000    5.788500    3.658800
C      -2.869500    4.354000    2.079900
H      -1.787300    4.384500    2.165800
C      -3.233000    3.173000   -1.256200
C      -4.632400    3.188600   -1.398100
C      -5.214300    3.667600   -2.565900
H      -6.296200    3.692200   -2.672300
C      -4.392600    4.136700   -3.601700
H      -4.841700    4.518400   -4.514100
C      -3.005600    4.128900   -3.458500
H      -2.375600    4.510500   -4.257300
C      -2.418900    3.646600   -2.278300
H      -1.338000    3.664100   -2.157100
C      -5.536100   -2.506600    0.232900
H      -6.620900   -2.442700    0.143600
C      -2.955100   -2.621000    0.464800
H      -1.869200   -2.680600    0.561100
C      -5.087300   -3.234100    1.499000
C      -3.690500   -3.312700    1.617200
C      -3.114900   -4.018100    2.667600
H      -2.035000   -4.108500    2.744500
C      -3.943900   -4.621100    3.624400
H      -3.501900   -5.178800    4.445700
C      -5.331200   -4.519000    3.520900
H      -5.967300   -4.988900    4.265600
C      -5.910600   -3.826800    2.449000
H      -6.991900   -3.763300    2.356600
C      -4.870300   -3.247500   -0.930800
C      -3.470900   -3.305500   -0.808100
C      -2.705800   -3.953000   -1.771000
H      -1.624500   -4.002800   -1.682100
C      -3.347200   -4.539600   -2.872900
H      -2.754000   -5.050100   -3.626400
C      -4.734500   -4.478900   -2.997900
H      -5.224900   -4.942800   -3.849100
C      -5.505200   -3.830200   -2.020900
H      -6.588300   -3.796100   -2.111200
C      -1.756300   -0.313200   -2.872200
H      -2.040600   -1.309100   -2.530800
H      -2.035800    0.461500   -2.153000
C      -2.372400    0.063000   -4.215400
H      -2.052600    1.072100   -4.502300
H      -2.069100   -0.619700   -5.013700
C      -3.907700    0.037900   -4.095200
H      -4.356800    0.306600   -5.057800
H      -4.266600   -0.960000   -3.819500
H      -4.262400    0.753500   -3.346800

81
AA_21_ts, E=-4083.031197 a.u.
Pd     -0.002800    0.266100   -1.494100
C      -1.349100    0.611900   -3.062000
C      -0.199600    1.188600   -3.673200
H      -2.099500    1.264900   -2.624600
H       0.117800    0.757400   -4.615500
H      -0.068500    2.261800   -3.581300
C      -1.849300   -0.666000   -3.655000
O      -1.167600   -1.436600   -4.304700
O      -3.156100   -0.850300   -3.403600
H      -3.406700   -1.726200   -3.763300
O      -6.922000   -0.049000   -0.680600
O       6.970700    0.032000   -0.446100
N      -1.353200    0.020100    0.205300
N       1.382400    0.043400    0.295300
C      -0.767500    0.002200    1.352800
C       0.733500    0.001300    1.404200
C      -1.380500    0.001000    2.746600
H      -2.469900    0.007800    2.714400
C       1.249300   -0.014100    2.838200
H       2.338800   -0.020600    2.879700
C      -0.800000   -1.210400    3.477400
C       0.604600   -1.215300    3.531400
C       1.277200   -2.179200    4.276100
H       2.360800   -2.174600    4.333100
C       0.536100   -3.147200    4.964300
H       1.052200   -3.894700    5.559800
C      -0.858900   -3.146500    4.904200
H      -1.425500   -3.894100    5.451600
C      -1.536400   -2.174900    4.158400
H      -2.621200   -2.167200    4.123900
C      -0.784300    1.223000    3.451800
C       0.621300    1.215800    3.500000
C       1.309000    2.206300    4.194400
H       2.393500    2.197900    4.238600
C       0.581000    3.205900    4.850700
H       1.107800    3.973300    5.410400
C      -0.814700    3.212300    4.804300
H      -1.370400    3.984500    5.328300
C      -1.506800    2.219800    4.100300
H      -2.591800    2.222100    4.072400
C      -2.791900    0.004200    0.087200
C      -3.477800   -1.218300   -0.023500
C      -4.859900   -1.222300   -0.264100
C      -5.573500   -0.031100   -0.398800
C      -4.883700    1.178500   -0.305500
C      -3.503900    1.209200   -0.055500
C      -7.766500   -0.044900    0.475900
H      -8.793800   -0.059000    0.106600
H      -7.588300   -0.929300    1.101300
H      -7.605800    0.856000    1.082100
C      -5.447700   -2.617900   -0.450700
H      -6.518100   -2.590100   -0.656800
C      -2.896400   -2.643500    0.015700
H      -1.822700   -2.667100    0.213100
C      -3.704200   -3.439400    1.047900
C      -5.086800   -3.415700    0.799900
C      -5.963600   -4.116500    1.619700
H      -7.032700   -4.101700    1.422200
C      -5.452900   -4.862600    2.690600
H      -6.130700   -5.417900    3.332600
C      -4.078100   -4.911800    2.919400
H      -3.686100   -5.512400    3.735700
C      -3.195300   -4.201400    2.093100
H      -2.124500   -4.253100    2.266900
C      -4.641700   -3.247900   -1.589900
C      -3.260000   -3.277600   -1.331400
C      -2.383800   -3.838700   -2.251000
H      -1.315500   -3.867300   -2.052200
C      -2.888100   -4.347700   -3.457800
H      -2.206800   -4.771700   -4.188900
C      -4.257000   -4.296000   -3.725900
H      -4.641600   -4.690000   -4.662300
C      -5.144300   -3.748300   -2.784400
H      -6.211200   -3.717500   -2.989700
C      -2.959600    2.648900   -0.009500
H      -1.889800    2.699700    0.204400
C      -5.502700    2.557000   -0.510500
H      -6.569100    2.501200   -0.730700
C      -3.802200    3.419200    1.016300
C      -5.180300    3.361400    0.748400
C      -6.085900    4.034700    1.559500
H      -7.151400    3.993900    1.346900
C      -5.609400    4.787300    2.641900
H      -6.310300    5.321100    3.277400
C      -4.239900    4.870500    2.890400
H      -3.875100    5.476000    3.715700
C      -3.327500    4.187900    2.072300
H      -2.260600    4.266900    2.260200
C      -3.323500    3.286700   -1.355300
C      -4.699300    3.219800   -1.633800
C      -5.205300    3.764000   -2.807800
H      -6.268800    3.710500   -3.025300
C      -4.331500    4.394900   -3.704800
H      -4.721600    4.826200   -4.622200
C      -2.970000    4.486200   -3.416900
H      -2.303200    4.997100   -4.106100
C      -2.459500    3.931100   -2.234200
H      -1.400700    4.018900   -1.998000
C       2.819400    0.031700    0.230600
C       3.526200   -1.183800    0.138800
C       4.912100   -1.169300   -0.083800
C       5.609200    0.031400   -0.237400
C       4.905700    1.232700   -0.138800
C       3.521800    1.244200    0.092400
C       7.364100   -0.012400   -1.822500
H       8.455800   -0.002300   -1.829800
H       7.002000   -0.925900   -2.311200
H       6.984800    0.858300   -2.372800
C       2.974100   -2.617900    0.223200
H       1.894900   -2.656300    0.385600
C       5.537900   -2.557600   -0.162400
H       6.616300   -2.514900   -0.317800
C       3.764000   -3.335800    1.326300
C       5.153000   -3.281300    1.127600
C       6.019700   -3.905700    2.016300
H       7.094500   -3.859300    1.860800
C       5.491400   -4.612700    3.105000
H       6.161200   -5.108100    3.802000
C       4.110900   -4.701400    3.281500
H       3.706800   -5.275700    4.110800
C       3.238700   -4.064400    2.386700
H       2.164100   -4.148900    2.518100
C       3.400100   -3.330100   -1.067200
C       4.789800   -3.296800   -1.275800
C       5.351500   -3.935200   -2.374800
H       6.427600   -3.920600   -2.530200
C       4.517600   -4.618400   -3.272300
H       4.950300   -5.125900   -4.129700
C       3.139900   -4.662600   -3.059000
H       2.500600   -5.203900   -3.750500
C       2.574700   -4.018800   -1.948300
H       1.501700   -4.067800   -1.775700
C       5.513800    2.623300   -0.292500
H       6.590000    2.586000   -0.463500
C       2.955600    2.675100    0.130500
H       1.878900    2.707900    0.309700
C       5.139800    3.398800    0.970300
C       3.754100    3.440900    1.192800
C       3.236700    4.184100    2.247100
H       2.163500    4.249200    2.401200
C       4.115500    4.858600    3.107100
H       3.718700    5.445100    3.931300
C       5.493500    4.790200    2.903100
H       6.168300    5.315000    3.573300
C       6.012800    4.061700    1.824400
H       7.085300    4.025400    1.651600
C       4.738400    3.293300   -1.431100
C       3.352500    3.328200   -1.198700
C       2.504100    3.951100   -2.106700
H       1.435400    4.008500   -1.909300
C       3.040900    4.522600   -3.270100
H       2.385800    5.019200   -3.980700
C       4.414100    4.469800   -3.509600
H       4.825200    4.918000   -4.409700
C       5.271300    3.857300   -2.584200
H       6.343800    3.838100   -2.761900
C       1.710700    0.566800   -3.023600
H       2.228900    0.761100   -2.082900
H       1.965000    1.410300   -3.663800
C       2.059200   -0.773500   -3.642900
H       1.924200   -1.577600   -2.914100
H       1.391200   -1.004500   -4.478000
C       3.520800   -0.771400   -4.128000
H       4.212600   -0.546700   -3.308800
H       3.784400   -1.756100   -4.526800
H       3.676100   -0.026900   -4.918000

82
DMAEA_12_ts, E=-4141.751779 a.u.
Pd      0.022200    0.712900   -0.799700
C      -0.050200    2.528700   -2.386100
C      -1.242300    1.968000   -1.832200
H       0.143200    2.305500   -3.432600
H      -1.772400    2.538800   -1.070800
H      -1.858100    1.338400   -2.472900
C       0.336300    3.928900   -1.926400
O       0.290200    4.235100   -0.750300
C       0.729600    4.891500   -3.028200
H      -0.129500    4.972700   -3.710400
H       1.533100    4.443200   -3.631600
C       1.182500    6.261200   -2.513200
H       0.339000    6.761700   -1.999900
H       1.954000    6.098000   -1.753300
N       1.757700    7.080800   -3.575200
C       2.538300    8.186200   -3.027400
H       3.009300    8.740400   -3.845800
H       1.932400    8.900200   -2.436900
H       3.332000    7.795700   -2.381600
C       0.755500    7.572400   -4.515100
H      -0.008900    8.215000   -4.035700
H       1.247900    8.157600   -5.298100
H       0.240500    6.739300   -5.004400
O      -6.932600    0.463400   -0.621300
O       6.887700   -0.583500   -0.074000
N      -1.436500   -0.409500    0.300100
N       1.274500   -0.688500    0.413800
C      -0.938600   -1.283400    1.105400
C       0.555200   -1.433600    1.174700
C      -1.649000   -2.251000    2.039400
H      -2.733000   -2.148300    1.989900
C       0.968700   -2.508400    2.171200
H       2.052000   -2.618200    2.227600
C      -1.149200   -3.643500    1.649500
C       0.248300   -3.782500    1.724500
C       0.847700   -5.016000    1.488200
H       1.925800   -5.126800    1.550400
C       0.039100   -6.116600    1.180600
H       0.496300   -7.087200    1.011800
C      -1.348300   -5.977100    1.100900
H      -1.967300   -6.838700    0.868800
C      -1.951400   -4.735100    1.330900
H      -3.030300   -4.629300    1.271500
C      -1.072900   -1.969500    3.429300
C       0.324700   -2.107400    3.499600
C       0.987400   -1.965500    4.715200
H       2.065800   -2.075800    4.772000
C       0.241800   -1.689100    5.867100
H       0.747900   -1.592200    6.823200
C      -1.146300   -1.551000    5.797000
H      -1.716500   -1.346800    6.698500
C      -1.812800   -1.687400    4.573800
H      -2.892000   -1.583500    4.522100
C      -2.859600   -0.239500    0.131300
C      -3.520300   -0.923200   -0.903200
C      -4.882600   -0.689800   -1.140000
C      -5.603900    0.213500   -0.356800
C      -4.932800    0.920800    0.642300
C      -3.566300    0.710400    0.886700
C      -7.844500   -0.368800    0.104100
H      -8.847700   -0.064100   -0.200300
H      -7.692700   -1.428900   -0.137500
H      -7.731300   -0.231700    1.187300
C      -5.424600   -1.420900   -2.366000
H      -6.480200   -1.209600   -2.538900
C      -2.908800   -1.883000   -1.936100
H      -1.850000   -2.085600   -1.763600
C      -3.761100   -3.156300   -1.933200
C      -5.124500   -2.904100   -2.159100
C      -6.035800   -3.952200   -2.214800
H      -7.089900   -3.756200   -2.395800
C      -5.578800   -5.267400   -2.053600
H      -6.283700   -6.092500   -2.101300
C      -4.222500   -5.520100   -1.849700
H      -3.871900   -6.543200   -1.744800
C      -3.304600   -4.461400   -1.791200
H      -2.247700   -4.663100   -1.640000
C      -4.531600   -0.974000   -3.528400
C      -3.168500   -1.227000   -3.297800
C      -2.221200   -0.905500   -4.263500
H      -1.168200   -1.121500   -4.094700
C      -2.639000   -0.316000   -5.466300
H      -1.906300   -0.070400   -6.230300
C      -3.990900   -0.056600   -5.689600
H      -4.308900    0.397500   -6.623700
C      -4.946200   -0.387800   -4.717800
H      -6.000200   -0.191100   -4.896100
C      -3.012900    1.676700    1.945600
H      -1.950600    1.529400    2.150900
C      -5.537900    2.046500    1.477200
H      -6.596800    2.195100    1.263300
C      -3.883700    1.524700    3.197100
C      -5.251900    1.712900    2.939600
C      -6.180500    1.636800    3.971100
H      -7.238500    1.788900    3.771500
C      -5.737100    1.382800    5.276300
H      -6.456100    1.327700    6.088700
C      -4.376600    1.221000    5.536900
H      -4.037100    1.047400    6.554500
C      -3.441100    1.295000    4.494600
H      -2.380900    1.180900    4.702900
C      -3.320600    3.081900    1.410000
C      -4.688700    3.281100    1.158200
C      -5.145300    4.501300    0.676400
H      -6.203600    4.655200    0.481800
C      -4.224700    5.534100    0.446100
H      -4.574700    6.492100    0.071900
C      -2.867500    5.337600    0.697900
H      -2.157000    6.139200    0.518200
C      -2.407200    4.105300    1.186000
H      -1.348100    3.957200    1.374400
C       2.709100   -0.747800    0.372500
C       3.355500   -1.543800   -0.589700
C       4.749900   -1.481400   -0.729700
C       5.518100   -0.632400    0.069600
C       4.872500    0.156900    1.023100
C       3.477300    0.117700    1.170300
C       7.352400    0.400700   -1.005100
H       8.441700    0.327800   -1.010000
H       6.966400    0.207300   -2.014200
H       7.052400    1.411200   -0.700000
C       2.711200   -2.482000   -1.623300
H       1.624500   -2.541500   -1.533600
C       5.291300   -2.359700   -1.854600
H       6.377200   -2.303500   -1.935800
C       3.390800   -3.847600   -1.475300
C       4.788600   -3.776800   -1.584900
C       5.563000   -4.927400   -1.495400
H       6.645300   -4.869900   -1.578200
C       4.931700   -6.164700   -1.310100
H       5.529000   -7.069500   -1.243000
C       3.541200   -6.239600   -1.229300
H       3.057200   -7.204900   -1.108000
C       2.762100   -5.076900   -1.314900
H       1.679000   -5.139500   -1.262100
C       3.161600   -1.960200   -2.993400
C       4.560900   -1.895100   -3.118900
C       5.139400   -1.460200   -4.304900
H       6.221100   -1.419000   -4.407300
C       4.314600   -1.089200   -5.377300
H       4.761500   -0.753700   -6.308800
C       2.927600   -1.163200   -5.257300
H       2.295100   -0.891000   -6.097800
C       2.343900   -1.603500   -4.059500
H       1.262100   -1.683700   -3.974000
C       5.555100    1.174700    1.933800
H       6.639300    1.170400    1.817700
C       2.975000    1.144200    2.197700
H       1.889600    1.140600    2.316800
C       5.110000    0.857600    3.360300
C       3.713900    0.859000    3.509100
C       3.143000    0.673400    4.762900
H       2.064300    0.706300    4.887500
C       3.975200    0.452400    5.869700
H       3.536900    0.311700    6.854000
C       5.361200    0.424200    5.715700
H       5.999900    0.252700    6.577400
C       5.936400    0.633800    4.455100
H       7.017000    0.631500    4.337300
C       4.909600    2.520200    1.587300
C       3.509700    2.501400    1.720700
C       2.762000    3.641700    1.452700
H       1.680300    3.633800    1.551200
C       3.420600    4.812400    1.046200
H       2.839600    5.707100    0.841600
C       4.808400    4.831900    0.915800
H       5.313100    5.743800    0.609100
C       5.561800    3.679700    1.187000
H       6.645200    3.699200    1.095400
C       1.783100    1.631900   -1.843300
H       2.220400    1.872900   -0.873100
H       2.142500    2.356000   -2.570000
H       2.029000    0.636500   -2.222100

83
DMAEA_21_ts, E=-4141.746136 a.u.
Pd      0.187500    0.094500   -1.380100
C      -1.262800    0.510800   -2.857600
C      -0.100400    0.592000   -3.677500
H      -1.703800    1.438700   -2.498300
H      -0.040700   -0.148000   -4.467000
H       0.327900    1.564300   -3.900400
C      -2.224300   -0.599800   -3.221900
O      -1.803500   -1.669600   -3.632700
C      -3.699200   -0.254900   -3.163900
H      -4.013200   -0.342100   -2.114100
H      -3.839800    0.800800   -3.430100
C      -4.556400   -1.130400   -4.089000
H      -4.611000   -2.157600   -3.689800
H      -4.049800   -1.201600   -5.058000
N      -5.877100   -0.546500   -4.323900
C      -6.535600   -1.177600   -5.462000
H      -6.743600   -2.254700   -5.308100
H      -7.489500   -0.675900   -5.657400
H      -5.910300   -1.077600   -6.355900
C      -6.733700   -0.585600   -3.144700
H      -7.693300   -0.111700   -3.378100
H      -6.938600   -1.614900   -2.790600
H      -6.283800   -0.028500   -2.317700
O      -6.591800    0.124100    0.598200
O       7.149000   -0.389300   -1.376500
N      -0.949000    0.186900    0.491600
N       1.761300    0.031800    0.204400
C      -0.208500    0.243000    1.546700
C       1.282000    0.189400    1.386000
C      -0.607500    0.379100    3.011800
H      -1.689200    0.405300    3.142800
C       2.007200    0.316500    2.716800
H       3.090200    0.290900    2.595100
C       0.069600   -0.771300    3.761700
C       1.465200   -0.811100    3.595800
C       2.234400   -1.743300    4.285600
H       3.311800   -1.774800    4.155900
C       1.599900   -2.628100    5.165500
H       2.192600   -3.347400    5.722900
C       0.216000   -2.577500    5.344100
H      -0.265600   -3.257100    6.041000
C      -0.559100   -1.649900    4.638000
H      -1.634300   -1.613600    4.779900
C       0.096100    1.648300    3.501900
C       1.493500    1.612300    3.348000
C       2.284300    2.644400    3.843700
H       3.363900    2.612000    3.736300
C       1.669200    3.717800    4.498800
H       2.279200    4.520000    4.903900
C       0.281400    3.754300    4.649900
H      -0.185100    4.585000    5.171300
C      -0.515100    2.717800    4.149300
H      -1.592600    2.743400    4.276300
C      -2.390400    0.179900    0.588700
C      -3.084600   -1.039200    0.709900
C      -4.488800   -1.043900    0.737700
C      -5.214200    0.143900    0.625000
C      -4.520000    1.345200    0.467900
C      -3.117100    1.377100    0.459400
C      -7.213000    0.268700    1.881000
H      -8.290100    0.236200    1.706100
H      -6.924900   -0.548100    2.555100
H      -6.944200    1.225500    2.346600
C      -5.100100   -2.437600    0.839400
H      -6.190000   -2.409400    0.853300
C      -2.507200   -2.462500    0.779600
H      -1.415900   -2.488000    0.756700
C      -3.086800   -3.127200    2.036500
C      -4.491100   -3.092500    2.078400
C      -5.182100   -3.687300    3.127000
H      -6.268900   -3.665000    3.153300
C      -4.464100   -4.343900    4.136400
H      -4.996700   -4.818500    4.955600
C      -3.072900   -4.412200    4.076100
H      -2.522900   -4.948200    4.845000
C      -2.377200   -3.804900    3.020100
H      -1.294500   -3.872300    2.970900
C      -4.542100   -3.238900   -0.340700
C      -3.137800   -3.244400   -0.381000
C      -2.466300   -3.972600   -1.354400
H      -1.379800   -3.981500   -1.386800
C      -3.204900   -4.703400   -2.295200
H      -2.686000   -5.272200   -3.061000
C      -4.598400   -4.703500   -2.250900
H      -5.164200   -5.278800   -2.978100
C      -5.276400   -3.965600   -1.269400
H      -6.362700   -3.971800   -1.229800
C      -2.574800    2.805200    0.266400
H      -1.484100    2.857400    0.277300
C      -5.166900    2.708200    0.245400
H      -6.255600    2.650100    0.228900
C      -3.217700    3.684800    1.347100
C      -4.621400    3.625100    1.339700
C      -5.365300    4.390000    2.230200
H      -6.451700    4.347600    2.218600
C      -4.700600    5.236500    3.128400
H      -5.274700    5.842300    3.823600
C      -3.308600    5.319100    3.116400
H      -2.800500    5.995700    3.798000
C      -2.559400    4.543700    2.219100
H      -1.476000    4.620500    2.204100
C      -3.178300    3.315500   -1.047500
C      -4.581800    3.243700   -1.065100
C      -5.293700    3.672700   -2.178600
H      -6.378800    3.613600   -2.194800
C      -4.598300    4.193200   -3.279700
H      -5.149200    4.531000   -4.152600
C      -3.207700    4.293400   -3.251700
H      -2.677400    4.719300   -4.099000
C      -2.489900    3.855700   -2.128400
H      -1.406200    3.953400   -2.098100
C       3.170300   -0.055700   -0.060600
C       3.772200   -1.317700   -0.196300
C       5.104600   -1.421200   -0.621900
C       5.845200   -0.282200   -0.945500
C       5.242000    0.970700   -0.813800
C       3.915300    1.095600   -0.373700
C       7.297000   -0.538300   -2.793800
H       8.369300   -0.616900   -2.983100
H       6.792000   -1.443200   -3.154500
H       6.891600    0.329900   -3.329100
C       3.118400   -2.692900    0.006900
H       2.077000   -2.631800    0.329300
C       5.590900   -2.862600   -0.757200
H       6.633400   -2.919200   -1.071800
C       3.999700   -3.457500    0.999800
C       5.340700   -3.535800    0.591400
C       6.276300   -4.210300    1.366800
H       7.314400   -4.268600    1.049900
C       5.863800   -4.824600    2.556900
H       6.587600   -5.357600    3.166700
C       4.527300   -4.766600    2.952100
H       4.210900   -5.261900    3.866100
C       3.585800   -4.081500    2.170900
H       2.544000   -4.045200    2.477000
C       3.279100   -3.427500   -1.329700
C       4.620100   -3.524300   -1.741000
C       4.945700   -4.173600   -2.925500
H       5.983200   -4.259900   -3.239600
C       3.922600   -4.729000   -3.708200
H       4.170800   -5.240500   -4.633900
C       2.592800   -4.634800   -3.300100
H       1.805500   -5.072500   -3.907100
C       2.265000   -3.983100   -2.101500
H       1.228000   -3.922300   -1.778400
C       5.887000    2.300700   -1.194000
H       6.919400    2.179300   -1.522900
C       3.433400    2.556400   -0.393200
H       2.401300    2.675100   -0.056500
C       5.754600    3.216600    0.021200
C       4.425200    3.370300    0.445300
C       4.117400    4.246600    1.479600
H       3.086000    4.398000    1.784600
C       5.152500    4.943100    2.119700
H       4.919700    5.632500    2.926800
C       6.476300    4.764700    1.718300
H       7.273300    5.307300    2.218700
C       6.782600    3.902100    0.657300
H       7.811400    3.779500    0.328700
C       4.972500    2.903000   -2.267100
C       3.642200    3.042100   -1.833100
C       2.684500    3.603400   -2.670100
H       1.662200    3.739000   -2.322300
C       3.054500    4.015200   -3.959400
H       2.314800    4.464100   -4.616700
C       4.371300    3.865700   -4.393800
H       4.653600    4.191300   -5.390900
C       5.339400    3.310500   -3.544000
H       6.369300    3.213000   -3.878800
C       1.749000   -0.142900   -2.945400
H       2.414900    0.559400   -2.449300
H       1.930200   -0.094300   -4.014100
H       1.868200   -1.181600   -2.626500

84
DVP_12_ts, E=-4540.777060 a.u.
Pd      0.007000    0.656100   -0.789200
C      -0.246400    2.391900   -2.460300
C      -1.373200    1.767000   -1.843800
H      -0.037200    2.099200   -3.486600
H      -1.929400    2.314000   -1.082200
H      -1.949500    1.052600   -2.430800
O      -0.211100    4.569000   -0.705100
P      -0.043500    4.183000   -2.131200
O       1.353300    4.498100   -2.852000
O      -1.077400    4.859600   -3.169500
C       1.825900    5.872600   -2.979500
H       1.242600    6.352200   -3.771000
H       1.642900    6.394900   -2.035300
C      -2.469000    5.112800   -2.824200
H      -2.534200    5.364000   -1.762800
H      -3.032100    4.188900   -3.000200
C       3.304700    5.829400   -3.308600
H       3.482000    5.270400   -4.232900
H       3.679900    6.849400   -3.447000
H       3.866900    5.359100   -2.495900
C      -2.974000    6.239400   -3.705500
H      -4.031300    6.428700   -3.490200
H      -2.412900    7.160600   -3.519600
H      -2.878500    5.980700   -4.764700
O      -6.909400   -0.166400   -0.462400
O       6.969600   -0.045100   -0.066800
N      -1.342300   -0.559500    0.364800
N       1.385000   -0.615200    0.431800
C      -0.760600   -1.382400    1.167900
C       0.741400   -1.409500    1.210400
C      -1.371300   -2.397900    2.122600
H      -2.460800   -2.385500    2.093300
C       1.260300   -2.436700    2.207400
H       2.349800   -2.456000    2.243600
C      -0.765500   -3.747700    1.732600
C       0.639700   -3.770600    1.785400
C       1.334100   -4.954200    1.554100
H       2.418300   -4.976200    1.601300
C       0.613800   -6.120800    1.271200
H       1.146400   -7.052900    1.106200
C      -0.781300   -6.096000    1.211500
H      -1.331100   -7.008000    0.998400
C      -1.480400   -4.904800    1.438500
H      -2.565200   -4.888100    1.396500
C      -0.795000   -2.063600    3.501000
C       0.610300   -2.079700    3.545000
C       1.281800   -1.873600    4.746400
H       2.366700   -1.886700    4.781800
C       0.537500   -1.661100    5.912600
H       1.051900   -1.515100    6.858000
C      -0.858400   -1.650900    5.870200
H      -1.426800   -1.498000    6.782900
C      -1.534100   -1.849000    4.660500
H      -2.618900   -1.843600    4.630600
C      -2.777200   -0.509000    0.219800
C      -3.393400   -1.248000   -0.804400
C      -4.774100   -1.132300   -1.020700
C      -5.558800   -0.297200   -0.222900
C      -4.936300    0.462400    0.769300
C      -3.552100    0.374900    0.988900
C      -7.729000   -1.085300    0.268600
H      -8.761000   -0.870900   -0.016300
H      -7.485400   -2.124800    0.013300
H      -7.610400   -0.948500    1.351200
C      -5.271100   -1.914800   -2.234000
H      -6.343100   -1.793200   -2.392600
C      -2.719700   -2.163000   -1.839500
H      -1.645400   -2.276100   -1.681500
C      -3.463700   -3.502500   -1.812200
C      -4.846400   -3.366300   -2.019700
C      -5.668500   -4.486600   -2.052100
H      -6.737600   -4.380500   -2.219200
C      -5.101700   -5.757800   -1.885800
H      -5.736500   -6.638800   -1.915300
C      -3.726400   -5.895300   -1.700000
H      -3.290800   -6.884700   -1.590600
C      -2.898600   -4.763800   -1.665100
H      -1.826600   -4.875800   -1.528000
C      -4.435500   -1.407300   -3.413900
C      -3.052800   -1.545700   -3.202900
C      -2.149600   -1.160200   -4.187600
H      -1.080000   -1.287500   -4.033200
C      -2.632400   -0.620800   -5.389500
H      -1.934000   -0.325100   -6.167600
C      -4.004300   -0.474700   -5.593300
H      -4.372500   -0.059300   -6.527000
C      -4.914500   -0.871000   -4.602800
H      -5.983700   -0.763800   -4.766400
C      -3.071900    1.376100    2.050400
H      -1.996700    1.328200    2.234700
C      -5.629300    1.511600    1.633900
H      -6.701400    1.562100    1.441300
C      -3.900600    1.126100    3.316000
C      -5.285400    1.183000    3.085500
C      -6.182900    1.008100    4.132300
H      -7.254200    1.058800    3.953100
C      -5.692600    0.788500    5.426900
H      -6.387400    0.656700    6.251500
C      -4.318300    0.761000    5.661900
H      -3.944300    0.615900    6.671800
C      -3.414000    0.934100    4.603700
H      -2.344300    0.925400    4.792500
C      -3.522600    2.756500    1.552300
C      -4.909700    2.830000    1.334300
C      -5.496100    4.019300    0.921400
H      -6.569200    4.076200    0.757200
C      -4.688200    5.150400    0.731600
H      -5.141500    6.088400    0.422500
C      -3.312200    5.077100    0.945700
H      -2.686200    5.952600    0.800800
C      -2.719200    3.872900    1.355800
H      -1.645300    3.825900    1.507600
C       2.819000   -0.552900    0.379300
C       3.532600   -1.313900   -0.563300
C       4.916900   -1.134200   -0.704200
C       5.608400   -0.205500    0.076600
C       4.895300    0.549900    1.009400
C       3.507900    0.397300    1.152100
C       7.352000    0.955700   -1.017200
H       8.443700    0.975200   -1.019500
H       6.986400    0.709900   -2.022600
H       6.966600    1.943200   -0.733300
C       2.973600   -2.325500   -1.577400
H       1.895800   -2.476500   -1.486100
C       5.534000   -1.985200   -1.810800
H       6.611100   -1.837200   -1.893300
C       3.768400   -3.624500   -1.404400
C       5.155300   -3.434900   -1.513700
C       6.026000   -4.512600   -1.404500
H       7.099500   -4.362900   -1.487100
C       5.503700   -5.796900   -1.200800
H       6.177000   -6.645400   -1.118200
C       4.124700   -5.990800   -1.122500
H       3.725500   -6.992500   -0.988100
C       3.248200   -4.901300   -1.227800
H       2.174400   -5.056800   -1.177800
C       3.379700   -1.795000   -2.958200
C       4.768300   -1.611500   -3.084500
C       5.309400   -1.153400   -4.279400
H       6.383700   -1.020700   -4.382400
C       4.457800   -0.878500   -5.359700
H       4.875700   -0.525100   -6.298000
C       3.082200   -1.070200   -5.238600
H       2.430200   -0.871000   -6.084600
C       2.536400   -1.534000   -4.032000
H       1.465200   -1.705000   -3.945000
C       5.483700    1.644700    1.897200
H       6.565700    1.727000    1.788600
C       2.912900    1.407500    2.144800
H       1.830400    1.317300    2.255700
C       5.053400    1.330500    3.328900
C       3.660500    1.220300    3.468400
C       3.095600    1.016800    4.722000
H       2.016800    0.959600    4.837800
C       3.933100    0.894000    5.839900
H       3.499000    0.740700    6.824300
C       5.318000    0.979000    5.696600
H       5.960900    0.883400    6.567000
C       5.885300    1.204100    4.435100
H       6.963500    1.288300    4.325000
C       4.732500    2.922000    1.509100
C       3.337200    2.789900    1.629800
C       2.499500    3.852200    1.312100
H       1.419800    3.759700    1.385600
C       3.063400    5.061200    0.876600
H       2.408200    5.892500    0.633800
C       4.446800    5.196000    0.765800
H       4.877800    6.139700    0.442600
C       5.290800    4.119700    1.080700
H       6.370000    4.227600    1.001200
C       1.676000    1.655300   -1.870100
H       2.107000    1.971000   -0.918300
H       1.950200    2.380500   -2.627200
H       1.987000    0.663900   -2.209000

85
DVP_21_ts, E=-4540.766378 a.u.
Pd      0.252100   -0.172600   -1.299900
C      -1.100300   -0.387200   -2.882100
C       0.055200   -0.229100   -3.689600
H      -1.774000    0.460100   -2.769100
H       0.331800   -1.054500   -4.334400
H       0.287800    0.757200   -4.079600
O      -1.383600   -2.910400   -1.722300
P      -1.874500   -2.024800   -2.819200
O      -1.610300   -2.636200   -4.298800
O      -3.412400   -1.568000   -2.818600
C      -1.337000   -4.048100   -4.519300
H      -2.224300   -4.467200   -5.005000
H      -1.198100   -4.540000   -3.553000
C      -4.500100   -2.405800   -3.300500
H      -4.218900   -2.799700   -4.283200
H      -4.636600   -3.234600   -2.602600
C      -0.110300   -4.190100   -5.402100
H       0.046800   -5.245900   -5.650700
H      -0.235900   -3.635200   -6.337400
H       0.786700   -3.824600   -4.890300
C      -5.743600   -1.542600   -3.393200
H      -5.588900   -0.709800   -4.086500
H      -6.582200   -2.146600   -3.757000
H      -6.009700   -1.137600   -2.412800
O      -6.649000    1.114200   -0.080000
O       7.108800   -1.008800   -0.455300
N      -1.073100    0.322700    0.406300
N       1.659700    0.154300    0.365000
C      -0.414200    0.639000    1.470000
C       1.084200    0.534400    1.449200
C      -0.911500    1.164200    2.815000
H      -1.997300    1.254100    2.844700
C       1.710200    0.941500    2.772300
H       2.796700    0.854400    2.752500
C      -0.349400    0.231000    3.893500
C       1.048000    0.088800    3.850800
C       1.716200   -0.665600    4.810500
H       2.795400   -0.778800    4.770200
C       0.978700   -1.256600    5.842600
H       1.491000   -1.834700    6.606000
C      -0.405000   -1.082500    5.909700
H      -0.966600   -1.520200    6.730000
C      -1.077300   -0.337600    4.933400
H      -2.150800   -0.199200    4.994100
C      -0.182500    2.493500    3.027600
C       1.218800    2.371400    3.021600
C       2.022500    3.465100    3.326900
H       3.103300    3.367600    3.340800
C       1.416900    4.689000    3.636600
H       2.035600    5.543600    3.894600
C       0.026000    4.812600    3.631900
H      -0.434800    5.764000    3.881000
C      -0.783500    3.713000    3.323900
H      -1.864800    3.808500    3.329900
C      -2.509800    0.487800    0.330500
C      -3.423400   -0.500600    0.758800
C      -4.803100   -0.250000    0.650300
C      -5.291500    0.918500    0.065600
C      -4.382400    1.860700   -0.412900
C      -3.002700    1.665500   -0.266300
C      -7.262600    1.831300    0.997000
H      -8.321100    1.920100    0.744200
H      -7.155800    1.290200    1.946100
H      -6.826000    2.832000    1.109100
C      -5.686800   -1.356100    1.209200
H      -6.747300   -1.118100    1.121500
C      -3.152600   -1.885600    1.378700
H      -2.090600   -2.126700    1.448900
C      -3.869100   -1.919500    2.739800
C      -5.234800   -1.596700    2.650000
C      -6.046900   -1.632400    3.776500
H      -7.103800   -1.388000    3.701300
C      -5.498300   -2.025200    5.005800
H      -6.128100   -2.064400    5.890100
C      -4.158300   -2.400300    5.085900
H      -3.747200   -2.742600    6.031900
C      -3.338300   -2.353600    3.947800
H      -2.299800   -2.664200    4.011300
C      -5.307600   -2.646600    0.482900
C      -3.936400   -2.933900    0.568400
C      -3.444800   -4.140200    0.082800
H      -2.386900   -4.367200    0.146000
C      -4.331600   -5.055300   -0.502000
H      -3.953900   -6.004100   -0.873600
C      -5.692900   -4.761900   -0.599800
H      -6.374400   -5.481300   -1.045800
C      -6.188500   -3.547100   -0.106000
H      -7.251400   -3.324300   -0.156500
C      -2.196500    2.853200   -0.825800
H      -1.117700    2.738700   -0.705300
C      -4.753400    3.157600   -1.124900
H      -5.831100    3.265000   -1.250900
C      -2.732600    4.121500   -0.148400
C      -4.119100    4.284500   -0.308900
C      -4.763300    5.401300    0.209600
H      -5.834900    5.530100    0.077600
C      -4.012400    6.373200    0.886000
H      -4.507100    7.252500    1.288700
C      -2.633300    6.223600    1.025700
H      -2.053600    6.989800    1.533300
C      -1.985200    5.094000    0.504300
H      -0.909300    4.985900    0.609100
C      -2.610700    3.001400   -2.294200
C      -3.998900    3.146300   -2.456400
C      -4.545300    3.310400   -3.723300
H      -5.619300    3.422600   -3.848600
C      -3.696200    3.345900   -4.838600
H      -4.116600    3.479100   -5.831200
C      -2.315800    3.230900   -4.677100
H      -1.662500    3.283300   -5.543800
C      -1.766300    3.059900   -3.397900
H      -0.687800    2.991800   -3.267700
C       3.075400   -0.074600    0.273000
C       3.548900   -1.384500    0.455400
C       4.897300   -1.689400    0.224800
C       5.785700   -0.706600   -0.217800
C       5.309700    0.592700   -0.408400
C       3.965200    0.920400   -0.168800
C       7.386000   -1.459600   -1.786200
H       8.457200   -1.667600   -1.822500
H       6.825500   -2.372900   -2.023000
H       7.135700   -0.689500   -2.527200
C       2.724900   -2.625900    0.825700
H       1.668600   -2.410700    0.994300
C       5.229400   -3.167500    0.426500
H       6.286400   -3.380100    0.262700
C       3.403100   -3.250800    2.048200
C       4.762100   -3.531700    1.834900
C       5.527900   -4.114700    2.837500
H       6.580300   -4.330600    2.671300
C       4.925400   -4.429700    4.063000
H       5.515600   -4.889500    4.850700
C       3.571300   -4.166100    4.269900
H       3.107100   -4.427100    5.217100
C       2.801300   -3.573800    3.258900
H       1.745600   -3.374700    3.421300
C       2.942500   -3.618200   -0.323500
C       4.299900   -3.920900   -0.531100
C       4.675600   -4.818800   -1.522800
H       5.723900   -5.063700   -1.677200
C       3.685600   -5.416900   -2.316200
H       3.971000   -6.125600   -3.088600
C       2.340500   -5.110300   -2.112800
H       1.578900   -5.583700   -2.726600
C       1.956800   -4.204200   -1.111200
H       0.906200   -3.963900   -0.964500
C       6.132300    1.754400   -0.958000
H       7.173900    1.478900   -1.125600
C       3.651200    2.381900   -0.534700
H       2.608500    2.655500   -0.358100
C       5.975500    2.911700    0.026000
C       4.634300    3.267100    0.240000
C       4.320600    4.373500    1.021100
H       3.286800    4.679900    1.150800
C       5.354100    5.099500    1.630400
H       5.116600    5.966800    2.240600
C       6.684200    4.721900    1.447200
H       7.479900    5.288200    1.922700
C       7.001300    3.626600    0.632900
H       8.038700    3.347300    0.467600
C       5.407000    2.198300   -2.233600
C       4.062100    2.539800   -2.004800
C       3.266400    3.000100   -3.047500
H       2.234500    3.293200   -2.864400
C       3.813400    3.103800   -4.335300
H       3.200700    3.470800   -5.154300
C       5.143400    2.753100   -4.564400
H       5.563500    2.841200   -5.562300
C       5.949200    2.301200   -3.508800
H       6.991500    2.047500   -3.686400
C       1.936700   -0.532100   -2.721000
H       2.505800    0.235700   -2.201900
H       2.214900   -0.481400   -3.769200
H       2.105100   -1.543600   -2.345500

86
MA_12_ts, E=-4122.333592 a.u.
Pd      0.106600   -0.561300   -1.297400
C       0.479000   -1.543400   -3.482100
C       1.545800   -1.037900   -2.679600
H       0.242300   -1.008300   -4.395600
H       2.206600   -1.755100   -2.195600
H       2.003700   -0.094700   -2.976000
C       0.352300   -3.040800   -3.592500
O       0.530400   -3.830500   -2.688900
O       0.018400   -3.378900   -4.848000
C      -0.106900   -4.791800   -5.113800
H      -0.300200   -4.868300   -6.183000
H       0.816800   -5.310000   -4.847300
H      -0.938400   -5.207600   -4.540000
O       6.916300    0.854900   -0.738500
O      -6.915000   -0.108000   -0.223500
N       1.428200    0.031000    0.286000
N      -1.311100    0.004900    0.415000
C       0.853900    0.261300    1.415700
C      -0.648600    0.242700    1.491100
C       1.486700    0.599700    2.756400
H       2.575100    0.619500    2.701600
C      -1.140000    0.545900    2.903700
H      -2.228300    0.528000    2.968900
C       0.874600    1.926000    3.203800
C      -0.527200    1.890300    3.305300
C      -1.218500    2.969600    3.845900
H      -2.298300    2.937600    3.947900
C      -0.501000    4.095800    4.267900
H      -1.032300    4.936300    4.705100
C       0.888400    4.141700    4.138800
H       1.435900    5.019400    4.469400
C       1.586100    3.053200    3.602900
H       2.668200    3.081800    3.517400
C       0.946200   -0.455000    3.727200
C      -0.457700   -0.490500    3.798500
C      -1.098000   -1.338500    4.697500
H      -2.181600   -1.361800    4.757300
C      -0.324300   -2.150300    5.534700
H      -0.814000   -2.804500    6.250200
C       1.070300   -2.110000    5.469000
H       1.661700   -2.731500    6.135200
C       1.714500   -1.260900    4.561900
H       2.798000   -1.222200    4.520300
C       2.849100    0.215100    0.102100
C       3.288100    1.448700   -0.409000
C       4.646200    1.659100   -0.681700
C       5.585900    0.655300   -0.441500
C       5.141000   -0.582100    0.027400
C       3.780700   -0.819900    0.289500
C       7.687600    1.388600    0.343200
H       8.707500    1.497800   -0.030700
H       7.304800    2.367900    0.658900
H       7.683000    0.710400    1.206300
C       4.937800    3.009800   -1.333300
H       5.997700    3.142000   -1.552900
C       2.422600    2.651100   -0.815900
H       1.361500    2.511600   -0.601600
C       3.007200    3.883000   -0.118400
C       4.370600    4.075400   -0.397200
C       5.052500    5.162900    0.135800
H       6.106000    5.315100   -0.086100
C       4.363000    6.072000    0.950200
H       4.887300    6.927900    1.365900
C       3.006500    5.888700    1.217000
H       2.474400    6.604000    1.837900
C       2.320600    4.789500    0.680500
H       1.262500    4.652700    0.887600
C       4.061800    3.047100   -2.590000
C       2.698200    2.853800   -2.310200
C       1.760500    2.869400   -3.337100
H       0.703300    2.731300   -3.120600
C       2.191300    3.075500   -4.656400
H       1.465000    3.096900   -5.464300
C       3.545300    3.262400   -4.933200
H       3.872500    3.423500   -5.956400
C       4.489300    3.249500   -3.896300
H       5.543900    3.398000   -4.113500
C       3.518700   -2.283000    0.685000
H       2.466800   -2.492800    0.891000
C       6.024700   -1.812900    0.201000
H       7.072400   -1.600700   -0.013500
C       4.431400   -2.607000    1.873500
C       5.785500   -2.334600    1.616100
C       6.753900   -2.601500    2.576900
H       7.802000   -2.395200    2.373700
C       6.369100   -3.163200    3.802000
H       7.120800   -3.379900    4.555700
C       5.030000   -3.467200    4.045100
H       4.741700   -3.929600    4.985300
C       4.053600   -3.193700    3.075800
H       3.013900   -3.449200    3.259900
C       4.073500   -3.128800   -0.470900
C       5.430100   -2.871600   -0.732400
C       6.097700   -3.562400   -1.735400
H       7.146800   -3.362200   -1.937600
C       5.403700   -4.527400   -2.479700
H       5.919800   -5.075100   -3.263300
C       4.060700   -4.789900   -2.213100
H       3.528700   -5.543400   -2.787000
C       3.385900   -4.091100   -1.200700
H       2.338400   -4.295900   -1.004600
C      -2.748800    0.012100    0.357200
C      -3.462100    1.192100    0.056300
C      -4.850100    1.131400   -0.146200
C      -5.548500   -0.074100   -0.048600
C      -4.841900   -1.233600    0.269800
C      -3.451200   -1.203700    0.455800
C      -7.336800   -0.372300   -1.565800
H      -8.428500   -0.379800   -1.549000
H      -6.985900    0.407800   -2.253800
H      -6.968200   -1.345400   -1.915100
C      -2.923500    2.625100   -0.120600
H      -1.844600    2.702800    0.030300
C      -5.487200    2.475000   -0.479900
H      -6.565200    2.394800   -0.622300
C      -3.719000    3.530900    0.831700
C      -5.107900    3.428100    0.652500
C      -5.979100    4.203700    1.407400
H      -7.053600    4.118100    1.267400
C      -5.455700    5.113500    2.336000
H      -6.128900    5.727500    2.927500
C      -4.075800    5.251100    2.482000
H      -3.675200    5.981400    3.180000
C      -3.199500    4.461300    1.723500
H      -2.126100    4.583800    1.827700
C      -3.358500    3.096100   -1.514800
C      -4.748100    3.008500   -1.710500
C      -5.319100    3.442800   -2.900600
H      -6.395000    3.387000   -3.047800
C      -4.496400    3.978800   -3.902500
H      -4.937400    4.328900   -4.831500
C      -3.120100    4.084400   -3.701300
H      -2.490600    4.520000   -4.472200
C      -2.544900    3.645100   -2.499400
H      -1.474700    3.751400   -2.335600
C      -5.455300   -2.620600    0.433900
H      -6.538000   -2.610600    0.304400
C      -2.881500   -2.601500    0.753800
H      -1.798300   -2.607100    0.889900
C      -5.027500   -3.119500    1.814500
C      -3.633500   -3.126100    1.983200
C      -3.071500   -3.633600    3.148700
H      -1.992500   -3.671800    3.269100
C      -3.912900   -4.106200    4.166400
H      -3.481300   -4.509300    5.078500
C      -5.298300   -4.072500    4.009000
H      -5.944000   -4.440400    4.801300
C      -5.863200   -3.582200    2.823700
H      -6.942100   -3.574200    2.691800
C      -4.729100   -3.520000   -0.568800
C      -3.333700   -3.509400   -0.397400
C      -2.521100   -4.310300   -1.191800
H      -1.442500   -4.315500   -1.061000
C      -3.113100   -5.121900   -2.171500
H      -2.486600   -5.769100   -2.779400
C      -4.495900   -5.123500   -2.350900
H      -4.945900   -5.760100   -3.107600
C      -5.313200   -4.318100   -1.544900
H      -6.393200   -4.333500   -1.670800
C      -1.511400   -1.114400   -2.878600
H      -1.992500   -1.392500   -1.935400
H      -1.705900   -1.944700   -3.554700
C      -1.985300    0.199900   -3.469600
H      -1.906700    1.009800   -2.740200
H      -1.359200    0.484700   -4.325100
C      -3.447400    0.080700   -3.938800
H      -4.106400   -0.195300   -3.108900
H      -3.792200    1.039000   -4.339100
H      -3.549400   -0.679100   -4.722500

87
MA_21_ts, E=-4122.332748 a.u.
Pd     -0.034900   -0.359500   -1.459500
C       1.296200   -0.941200   -2.963300
C       0.087200   -1.353500   -3.597700
H       1.908100   -1.686100   -2.462100
H      -0.112000   -0.922000   -4.571900
H      -0.232800   -2.382400   -3.470500
C       2.064500    0.150500   -3.642800
O       1.587400    0.939600   -4.436500
O       3.362400    0.090900   -3.312000
C       4.237800    0.983300   -4.031700
H       5.212200    0.874300   -3.557300
H       4.286000    0.681100   -5.081900
H       3.881500    2.010400   -3.962000
O       6.836800    0.649000   -0.363100
O      -7.002600   -0.071500   -0.646900
N       1.287000   -0.166500    0.260800
N      -1.449900   -0.158600    0.307300
C       0.682400   -0.208000    1.398900
C      -0.820100   -0.229600    1.425200
C       1.269100   -0.243200    2.804200
H       2.358600   -0.214600    2.794200
C      -1.361200   -0.320100    2.846200
H      -2.451000   -0.349200    2.865800
C       0.635700    0.907700    3.586500
C      -0.769000    0.861900    3.616800
C      -1.486500    1.758300    4.402400
H      -2.570400    1.715600    4.438200
C      -0.789600    2.707000    5.160600
H      -1.340400    3.399600    5.790300
C       0.605200    2.757500    5.123700
H       1.137500    3.491500    5.721300
C       1.327300    1.857300    4.331700
H       2.412000    1.892400    4.311000
C       0.700300   -1.518700    3.436000
C      -0.705200   -1.562600    3.452200
C      -1.372000   -2.611300    4.078500
H      -2.457000   -2.639600    4.100100
C      -0.624000   -3.619600    4.697400
H      -1.134800   -4.434100    5.202700
C       0.771800   -3.572400    4.688100
H       1.342900   -4.349500    5.187800
C       1.442800   -2.519300    4.055500
H       2.526900   -2.476500    4.061900
C       2.718500    0.006700    0.170700
C       3.230700    1.312900    0.069400
C       4.609500    1.521300   -0.076800
C       5.488400    0.440900   -0.163800
C       4.970400   -0.854600   -0.108000
C       3.597500   -1.086100    0.071700
C       7.606200    0.735300    0.841700
H       8.641500    0.896600    0.534900
H       7.272900    1.574200    1.466200
H       7.535600   -0.191400    1.425700
C       5.003000    2.993300   -0.183700
H       6.079700    3.126200   -0.294200
C       2.447000    2.633800    0.059400
H       1.368600    2.498000    0.160400
C       3.037500    3.512600    1.169900
C       4.426100    3.691100    1.047600
C       5.117800    4.489100    1.950700
H       6.191000    4.632000    1.850100
C       4.412800    5.129000    2.979900
H       4.944700    5.760700    3.685700
C       3.031400    4.973700    3.086500
H       2.486600    5.489500    3.872500
C       2.336000    4.162700    2.177500
H       1.258500    4.051000    2.260600
C       4.211000    3.561100   -1.364500
C       2.827300    3.348100   -1.244200
C       1.957800    3.820200   -2.219800
H       0.887200    3.650000   -2.135500
C       2.474200    4.523700   -3.317700
H       1.800300    4.894300   -4.084400
C       3.846000    4.751500   -3.426300
H       4.238200    5.306600   -4.273800
C       4.724500    4.265200   -2.446700
H       5.793900    4.441200   -2.531800
C       3.267100   -2.590200    0.097300
H       2.206100   -2.796200    0.256900
C       5.792200   -2.128000   -0.272000
H       6.849400   -1.917800   -0.436700
C       4.159300   -3.236700    1.166400
C       5.526000   -2.974200    0.972400
C       6.477500   -3.515900    1.828300
H       7.535000   -3.316800    1.672300
C       6.062200   -4.344600    2.880000
H       6.800200   -4.776300    3.550000
C       4.709600   -4.636700    3.051000
H       4.396400   -5.303600    3.849600
C       3.750500   -4.086400    2.187500
H       2.699700   -4.332000    2.310900
C       3.791100   -3.170100   -1.222600
C       5.154600   -2.901800   -1.429900
C       5.798300   -3.373400   -2.566900
H       6.853400   -3.166600   -2.727300
C       5.077300   -4.133100   -3.499300
H       5.576000   -4.508500   -4.388300
C       3.731500   -4.424500   -3.280900
H       3.185000   -5.033400   -3.995700
C       3.081900   -3.944900   -2.133800
H       2.037500   -4.192100   -1.952300
C      -2.884600   -0.138800    0.209000
C      -3.582100    1.084100    0.157900
C      -4.957300    1.092300   -0.123200
C      -5.652600   -0.092600   -0.374100
C      -4.960500   -1.302400   -0.308400
C      -3.587800   -1.337000   -0.019800
C      -7.327400    0.055500   -2.035900
H      -8.417500    0.054700   -2.097400
H      -6.936900    0.992900   -2.452400
H      -6.925800   -0.784900   -2.616600
C      -3.029200    2.505600    0.358500
H      -1.958400    2.526100    0.571800
C      -5.573500    2.486700   -0.143300
H      -6.644000    2.461200   -0.349000
C      -3.865500    3.153600    1.471300
C      -5.244300    3.122600    1.207200
C      -6.148000    3.690600    2.096700
H      -7.214800    3.662500    1.890300
C      -5.666900    4.316600    3.254700
H      -6.365700    4.767500    3.953500
C      -4.295600    4.381600    3.499700
H      -3.927300    4.892800    4.385100
C      -3.386200    3.801800    2.603100
H      -2.318600    3.867300    2.789700
C      -3.394700    3.304600   -0.898800
C      -4.773900    3.292600   -1.171100
C      -5.285000    4.012400   -2.244400
H      -6.353100    4.014200   -2.448000
C      -4.411700    4.758900   -3.048900
H      -4.805400    5.330900   -3.884300
C      -3.045700    4.784500   -2.769500
H      -2.376700    5.378500   -3.385700
C      -2.530900    4.056000   -1.686600
H      -1.468600    4.097400   -1.455700
C      -5.568500   -2.677600   -0.564500
H      -6.636300   -2.622900   -0.778800
C      -3.030800   -2.771400   -0.037600
H      -1.962800   -2.822700    0.183900
C      -5.252400   -3.523000    0.669200
C      -3.877700   -3.586500    0.947800
C      -3.409500   -4.385300    1.984500
H      -2.344000   -4.466400    2.179400
C      -4.327700   -5.095500    2.771500
H      -3.969600   -5.725000    3.581600
C      -5.695400   -5.007300    2.512500
H      -6.400900   -5.560000    3.126200
C      -6.164300   -4.222000    1.450800
H      -7.228300   -4.169000    1.235000
C      -4.748700   -3.289400   -1.704700
C      -3.374400   -3.348400   -1.415400
C      -2.492400   -3.934500   -2.315900
H      -1.435800   -4.021200   -2.070800
C      -2.981700   -4.438400   -3.530600
H      -2.300300   -4.906000   -4.236200
C      -4.342200   -4.357000   -3.827500
H      -4.716800   -4.752600   -4.767200
C      -5.234600   -3.786400   -2.908300
H      -6.298200   -3.748400   -3.130600
C      -1.703600   -0.393500   -3.058500
H      -2.293100   -0.476800   -2.143300
H      -2.076800   -1.184300   -3.708000
C      -1.763100    0.980800   -3.702400
H      -1.559100    1.757200   -2.957800
H      -0.993600    1.083400   -4.473800
C      -3.154900    1.223400   -4.314800
H      -3.943100    1.148100   -3.557900
H      -3.207100    2.227500   -4.747000
H      -3.370200    0.497300   -5.107900

88
MC_12_ts, E=-4083.025260 a.u.
Pd     -0.051700   -0.422100   -1.394000
C      -0.041300   -1.297900   -3.612400
C       1.198700   -1.120700   -2.919100
H      -0.201500   -0.648900   -4.468300
H       1.615600   -2.019900   -2.464400
C      -0.539500   -2.708800   -3.807900
O      -0.387900   -3.623500   -3.026000
C       2.211800   -0.135900   -3.445100
H       2.918400    0.171200   -2.672300
H       2.798800   -0.620100   -4.239400
H       1.749000    0.760200   -3.867300
O      -1.157000   -2.809300   -4.995200
C      -1.675400   -4.113300   -5.335900
H      -2.479300   -4.383800   -4.647900
H      -2.052600   -4.016300   -6.353200
H      -0.880200   -4.860300   -5.285900
O       6.930900   -0.014200   -0.719800
O      -6.956200    0.552900   -0.245500
N       1.367800   -0.013600    0.228100
N      -1.366200    0.125400    0.360300
C       0.808000    0.235900    1.362300
C      -0.692300    0.286400    1.441900
C       1.450300    0.508300    2.717100
H       2.538800    0.483600    2.666600
C      -1.176000    0.574100    2.857200
H      -2.264200    0.600700    2.917900
C       0.893800    1.847500    3.206800
C      -0.510200    1.886800    3.271400
C      -1.164300    3.003400    3.782800
H      -2.248500    3.034600    3.830800
C      -0.402800    4.079700    4.253300
H      -0.903300    4.948200    4.671400
C       0.991800    4.034900    4.204000
H       1.574600    4.868000    4.586000
C       1.649300    2.917900    3.674300
H       2.733500    2.885900    3.638600
C       0.861200   -0.544600    3.659000
C      -0.541700   -0.501800    3.741800
C      -1.218500   -1.315900    4.644800
H      -2.299800   -1.271300    4.723500
C      -0.483900   -2.183000    5.462200
H      -1.002500   -2.811500    6.180300
C       0.908800   -2.232900    5.371700
H       1.470100   -2.901600    6.017800
C       1.591000   -1.411600    4.466900
H       2.674200   -1.442300    4.406200
C       2.803600    0.002800    0.077300
C       3.466800    1.198200   -0.266000
C       4.845300    1.177200   -0.531300
C       5.583300   -0.003900   -0.434100
C       4.918500   -1.185700   -0.105100
C       3.536300   -1.195800    0.138900
C       7.775100    0.235900    0.409900
H       8.801800    0.199500    0.040300
H       7.575100    1.223700    0.844500
H       7.636100   -0.528000    1.185800
C       5.406400    2.518500   -0.990400
H       6.472200    2.463400   -1.214100
C       2.866400    2.601500   -0.473800
H       1.797600    2.651000   -0.256200
C       3.686000    3.584200    0.374100
C       5.063200    3.529000    0.102000
C       5.947300    4.382100    0.751700
H       7.011900    4.341100    0.534500
C       5.448600    5.315700    1.670700
H       6.131800    5.990600    2.178400
C       4.078100    5.396600    1.914600
H       3.694100    6.140900    2.606800
C       3.188500    4.531400    1.260800
H       2.120900    4.607800    1.443700
C       4.566500    2.933700   -2.203100
C       3.191800    2.995100   -1.920000
C       2.294300    3.431200   -2.887000
H       1.234300    3.513000   -2.656500
C       2.771300    3.782500   -4.158200
H       2.077000    4.130300   -4.918300
C       4.133200    3.695500   -4.447000
H       4.496900    3.968800   -5.433400
C       5.040200    3.273500   -3.464600
H       6.103500    3.224100   -3.684900
C       3.013900   -2.614700    0.423200
H       1.940500   -2.648500    0.620000
C       5.566400   -2.565000   -0.038100
H       6.636800   -2.527700   -0.242600
C       3.845000   -3.170700    1.586400
C       5.227700   -3.133400    1.339400
C       6.125600   -3.627700    2.278100
H       7.195000   -3.604200    2.082700
C       5.637100   -4.178100    3.471200
H       6.332100   -4.572100    4.207300
C       4.263800   -4.239600    3.705700
H       3.890600   -4.688800    4.622100
C       3.359000   -3.737300    2.758800
H       2.289500   -3.798200    2.939200
C       3.418900   -3.467100   -0.787000
C       4.800400   -3.432500   -1.040000
C       5.342800   -4.161200   -2.091100
H       6.411800   -4.133600   -2.286200
C       4.496100   -4.940100   -2.893000
H       4.913200   -5.515500   -3.714700
C       3.126800   -4.985700   -2.633600
H       2.474700   -5.596500   -3.251400
C       2.579300   -4.249500   -1.572000
H       1.511000   -4.288200   -1.380500
C      -2.798100    0.234100    0.309300
C      -3.376100    1.451900   -0.091900
C      -4.763100    1.551200   -0.271400
C      -5.593300    0.446700   -0.072700
C      -5.016900   -0.763100    0.318600
C      -3.629500   -0.885100    0.498700
C      -7.410700    0.258800   -1.571500
H      -8.495500    0.381800   -1.558200
H      -6.971400    0.947300   -2.304700
H      -7.160600   -0.770300   -1.859200
C      -2.653000    2.763300   -0.438000
H      -1.570100    2.704600   -0.311800
C      -5.222500    2.928300   -0.745000
H      -6.305100    2.984500   -0.862500
C      -3.288200    3.861300    0.421400
C      -4.681200    3.940300    0.263700
C      -5.416600    4.895600    0.955000
H      -6.495200    4.954200    0.832900
C      -4.750200    5.790300    1.803200
H      -5.316800    6.543100    2.343900
C      -3.364000    5.726600    1.943800
H      -2.851700    6.435000    2.589000
C      -2.624300    4.758700    1.249400
H      -1.544100    4.715600    1.356900
C      -3.060900    3.092700   -1.879300
C      -4.454200    3.185800   -2.044700
C      -4.995000    3.494700   -3.286700
H      -6.071800    3.577300   -3.413300
C      -4.137700    3.713100   -4.375300
H      -4.554400    3.959600   -5.347700
C      -2.756000    3.626200   -4.211500
H      -2.097000    3.809000   -5.055800
C      -2.210700    3.316600   -2.956200
H      -1.131800    3.264100   -2.826000
C      -5.780500   -2.066200    0.531400
H      -6.856400   -1.938300    0.408600
C      -3.217300   -2.328100    0.833700
H      -2.139800   -2.451100    0.962500
C      -5.398900   -2.581400    1.918200
C      -4.013500   -2.747600    2.075300
C      -3.505500   -3.319400    3.235800
H      -2.438600   -3.492000    3.342800
C      -4.386500   -3.684200    4.264400
H      -3.996900   -4.135300    5.173000
C      -5.759200   -3.483300    4.121700
H      -6.435900   -3.767600    4.922400
C      -6.273400   -2.936500    2.938200
H      -7.345300   -2.804600    2.814500
C      -5.169000   -3.066900   -0.453700
C      -3.777700   -3.203400   -0.296300
C      -3.066400   -4.104200   -1.079500
H      -1.992700   -4.218300   -0.962800
C      -3.754800   -4.876100   -2.028500
H      -3.206300   -5.599400   -2.625400
C      -5.132500   -4.736100   -2.190100
H      -5.659500   -5.343700   -2.920600
C      -5.848100   -3.824400   -1.399600
H      -6.925200   -3.727800   -1.513300
C      -1.829800   -0.596300   -2.751900
H      -2.333100   -1.227700   -2.019100
H      -2.189000   -0.854900   -3.743500
H      -1.977400    0.476600   -2.603700

89
MC_21_ts, E=-4083.023358 a.u.
Pd     -0.127600   -0.256100   -1.507900
C       1.128400   -0.728700   -3.105700
C      -0.066100   -0.904100   -3.876200
H       1.655400   -1.619800   -2.768200
H      -0.197400   -0.132300   -4.629100
C      -0.519100   -2.291100   -4.264300
H      -1.557000   -2.318400   -4.605200
H       0.116000   -2.630000   -5.093600
H      -0.405800   -3.001700   -3.442300
C       2.018100    0.387900   -3.564100
O       3.303900    0.083900   -3.329800
O       1.631500    1.387100   -4.139500
C       4.284600    0.962300   -3.920200
H       4.031600    2.004600   -3.736600
H       5.230600    0.698400   -3.449100
H       4.331600    0.778000   -4.997800
O       6.838900    0.064900   -0.273900
O      -7.050500    0.581400   -0.610900
N       1.218000   -0.180800    0.211300
N      -1.516000   -0.079900    0.227600
C       0.600300   -0.191300    1.344700
C      -0.901200   -0.163600    1.353500
C       1.165700   -0.222600    2.760200
H       2.255400   -0.232300    2.766600
C      -1.465700   -0.195200    2.765700
H      -2.555900   -0.185500    2.769200
C       0.562800    0.970000    3.508600
C      -0.843000    0.993800    3.497600
C      -1.541600    1.963800    4.209400
H      -2.627100    1.984400    4.196000
C      -0.823700    2.900100    4.962900
H      -1.359400    3.649600    5.537800
C       0.571500    2.862700    4.993600
H       1.120000    3.582200    5.594400
C       1.274400    1.899600    4.259500
H       2.358900    1.876000    4.284500
C       0.541700   -1.458800    3.413700
C      -0.864200   -1.438400    3.426000
C      -1.576700   -2.428500    4.095500
H      -2.661000   -2.400900    4.125600
C      -0.875200   -3.449700    4.747100
H      -1.422500   -4.218400    5.284900
C       0.521000   -3.474500    4.727000
H       1.056400   -4.263700    5.246700
C       1.238900   -2.475600    4.059300
H       2.324100   -2.487400    4.057900
C       2.660900   -0.120600    0.143400
C       3.318900    1.124900    0.116200
C       4.717600    1.172300    0.005600
C       5.470500    0.003500   -0.116300
C       4.808300   -1.224700   -0.133500
C       3.414800   -1.299500    0.007200
C       7.578500    0.004000    0.950900
H       8.633800    0.057200    0.676100
H       7.327100    0.845900    1.608800
H       7.384600   -0.934300    1.486300
C       5.291400    2.585600   -0.015100
H       6.378600    2.587600   -0.099500
C       2.704900    2.534500    0.162500
H       1.615600    2.529900    0.237800
C       3.373600    3.287500    1.322300
C       4.776600    3.290300    1.239000
C       5.540100    3.966200    2.182800
H       6.625000    3.972100    2.111600
C       4.895300    4.668600    3.210700
H       5.484200    5.206800    3.948000
C       3.502900    4.701600    3.270500
H       3.007200    5.273300    4.050500
C       2.734700    4.011100    2.321100
H       1.650400    4.050100    2.365700
C       4.605600    3.314700   -1.173100
C       3.203500    3.273600   -1.088000
C       2.425200    3.935000   -2.029400
H       1.340600    3.912500   -1.964100
C       3.053000    4.644900   -3.062900
H       2.449400    5.162100   -3.802900
C       4.444600    4.691900   -3.141900
H       4.924100    5.251600   -3.940100
C       5.230600    4.022100   -2.192500
H       6.315500    4.063600   -2.249100
C       2.910700   -2.753400   -0.031300
H       1.829400   -2.839000    0.096200
C       5.481100   -2.579000   -0.327900
H       6.559600   -2.488600   -0.460900
C       3.692300   -3.530500    1.037100
C       5.085000   -3.428600    0.879900
C       5.943500   -4.102000    1.740600
H       7.020800   -4.027700    1.613300
C       5.405800   -4.898600    2.761300
H       6.070000   -5.432900    3.434500
C       4.024000   -5.024200    2.899800
H       3.613500   -5.662900    3.677100
C       3.158900   -4.341300    2.031700
H       2.083100   -4.452100    2.134500
C       3.398100   -3.344500   -1.359200
C       4.788300   -3.232000   -1.527100
C       5.401900   -3.736600   -2.666700
H       6.477700   -3.649900   -2.796300
C       4.621800   -4.374200   -3.641900
H       5.096200   -4.775300   -4.533000
C       3.246000   -4.513000   -3.463100
H       2.651200   -5.030600   -4.210700
C       2.627600   -3.999000   -2.313600
H       1.558100   -4.129700   -2.161800
C      -2.943300    0.059600    0.126300
C      -3.480100    1.346500   -0.053900
C      -4.851900    1.515800   -0.288400
C      -5.703800    0.413500   -0.375000
C      -5.166900   -0.864100   -0.203400
C      -3.797600   -1.055200    0.042700
C      -7.412700    0.602800   -1.996800
H      -8.494200    0.749000   -2.028500
H      -6.914300    1.424400   -2.526400
H      -7.154800   -0.343300   -2.489700
C      -2.718400    2.680500   -0.087500
H      -1.645700    2.569100    0.082100
C      -5.262400    2.972700   -0.493800
H      -6.335400    3.080600   -0.655500
C      -3.386700    3.594700    0.944000
C      -4.766500    3.741900    0.729700
C      -5.527600    4.552400    1.563500
H      -6.595900    4.664400    1.396800
C      -4.899900    5.232500    2.615900
H      -5.486400    5.872000    3.269400
C      -3.526100    5.101500    2.818300
H      -3.043100    5.644500    3.626000
C      -2.760900    4.279200    1.979200
H      -1.690100    4.183300    2.136700
C      -3.036100    3.301800   -1.453500
C      -4.415300    3.466900   -1.670400
C      -4.877900    4.029400   -2.853600
H      -5.943900    4.168200   -3.018000
C      -3.954800    4.427600   -3.831900
H      -4.309700    4.870900   -4.757900
C      -2.586900    4.263200   -3.618200
H      -1.876300    4.577200   -4.377300
C      -2.120400    3.699400   -2.421100
H      -1.052400    3.578700   -2.255000
C      -5.956100   -2.163500   -0.322500
H      -7.017400   -1.986300   -0.498800
C      -3.428000   -2.547300    0.113600
H      -2.365300   -2.720500    0.297700
C      -5.691400   -2.959000    0.954500
C      -4.324600   -3.187300    1.180500
C      -3.916200   -3.995300    2.235400
H      -2.862900   -4.214900    2.384100
C      -4.879500   -4.537100    3.098700
H      -4.567800   -5.171700    3.923900
C      -6.234500   -4.276500    2.895600
H      -6.975500   -4.698800    3.568300
C      -6.647600   -3.490300    1.811700
H      -7.704900   -3.309600    1.635800
C      -5.275800   -2.954400   -1.444500
C      -3.905500   -3.164400   -1.207700
C      -3.146900   -3.913500   -2.098900
H      -2.095700   -4.107400   -1.897700
C      -3.755400   -4.438300   -3.249300
H      -3.170500   -5.032400   -3.946200
C      -5.109800   -4.214200   -3.492400
H      -5.577200   -4.627500   -4.381700
C      -5.879000   -3.472200   -2.583900
H      -6.940400   -3.318800   -2.763400
C      -1.833800   -0.199200   -2.926900
H      -2.405300   -0.957500   -2.392200
H      -2.121800   -0.216000   -3.973000
H      -1.999800    0.821400   -2.569500

90
nBA_12_ts, E=-4161.659034 a.u.
Pd      0.058900    0.761800   -0.735000
C       0.169100    2.679300   -2.204200
C      -1.072100    2.180600   -1.706800
H       0.380700    2.523500   -3.257100
H      -1.573800    2.748400   -0.924500
H      -1.716400    1.642200   -2.400300
C       0.668100    3.994800   -1.647900
O       0.461000    4.390700   -0.520500
O       1.360900    4.655000   -2.584400
C       1.910300    5.948100   -2.199600
H       1.092000    6.569800   -1.823400
H       2.618300    5.784600   -1.380600
C       2.576200    6.553100   -3.424000
H       1.833700    6.644300   -4.227200
H       3.353200    5.867500   -3.786700
C       3.191500    7.927800   -3.122400
H       2.409600    8.604100   -2.750200
H       3.924900    7.829800   -2.309800
C       3.866700    8.552800   -4.347600
H       4.295900    9.530500   -4.105000
H       4.676800    7.915900   -4.722600
H       3.150100    8.696200   -5.165000
O      -6.907800    0.908900   -0.821300
O       6.798700   -0.955800    0.154000
N      -1.507600   -0.322500    0.247700
N       1.173400   -0.792800    0.426600
C      -1.096700   -1.277900    1.008400
C       0.381000   -1.529300    1.119900
C      -1.901800   -2.254200    1.852500
H      -2.974700   -2.081100    1.769300
C       0.688000   -2.682300    2.066100
H       1.759700   -2.862700    2.155600
C      -1.471300   -3.649700    1.396900
C      -0.089200   -3.880700    1.516700
C       0.443400   -5.133900    1.229600
H       1.509200   -5.316100    1.327000
C      -0.416800   -6.161300    0.824400
H      -0.012800   -7.147500    0.615000
C      -1.788500   -5.929800    0.699400
H      -2.448300   -6.735400    0.390900
C      -2.324100   -4.667800    0.981300
H      -3.391000   -4.490600    0.886600
C      -1.367000   -2.091400    3.277600
C       0.016000   -2.319100    3.391200
C       0.636200   -2.287800    4.636700
H       1.703100   -2.467200    4.726500
C      -0.137700   -2.033000    5.774800
H       0.334100   -2.022200    6.753000
C      -1.511300   -1.806600    5.661800
H      -2.104600   -1.620100    6.552200
C      -2.134600   -1.831000    4.408900
H      -3.202800   -1.657800    4.323700
C      -2.910900   -0.059000    0.036000
C      -3.562600   -0.638300   -1.065800
C      -4.899600   -0.316100   -1.338900
C      -5.605500    0.571500   -0.524300
C      -4.940800    1.175900    0.544200
C      -3.597600    0.878100    0.824700
C      -7.889900    0.080900   -0.189000
H      -8.862900    0.457800   -0.510400
H      -7.782100   -0.967700   -0.495400
H      -7.815300    0.141000    0.904500
C      -5.426100   -0.934400   -2.632100
H      -6.461000   -0.654600   -2.831500
C      -2.958600   -1.560800   -2.136400
H      -1.920400   -1.833100   -1.936800
C      -3.875500   -2.782800   -2.253100
C      -5.212900   -2.442100   -2.514800
C      -6.174200   -3.432900   -2.676500
H      -7.208000   -3.168300   -2.885100
C      -5.793500   -4.778900   -2.586300
H      -6.537700   -5.559300   -2.717000
C      -4.462100   -5.118200   -2.346700
H      -4.170100   -6.163600   -2.297000
C      -3.493800   -4.117300   -2.181200
H      -2.456300   -4.385800   -2.002900
C      -4.461900   -0.460900   -3.725200
C      -3.124800   -0.802300   -3.458800
C      -2.120800   -0.466200   -4.360100
H      -1.088200   -0.747300   -4.163500
C      -2.455000    0.225800   -5.533900
H      -1.677800    0.485300   -6.247600
C      -3.781100    0.571400   -5.792800
H      -4.034200    1.105400   -6.704200
C      -4.793700    0.226300   -4.886200
H      -5.827400    0.491700   -5.092100
C      -3.038500    1.746900    1.962300
H      -1.993800    1.531600    2.196300
C      -5.521400    2.277200    1.427700
H      -6.562200    2.494000    1.185500
C      -3.964200    1.564800    3.169500
C      -5.310200    1.839500    2.875100
C      -6.281200    1.749600    3.865700
H      -7.321700    1.968500    3.637800
C      -5.902700    1.394700    5.167600
H      -6.654800    1.328200    5.948600
C      -4.563100    1.147000    5.466800
H      -4.272900    0.895300    6.483200
C      -3.585000    1.234800    4.465500
H      -2.540800    1.053300    4.704500
C      -3.253800    3.196400    1.504900
C      -4.599500    3.482700    1.218400
C      -4.975000    4.751800    0.797100
H      -6.016000    4.972800    0.575500
C      -3.994800    5.745700    0.661400
H      -4.280900    6.741200    0.333400
C      -2.659700    5.462100    0.945400
H      -1.901800    6.232000    0.834800
C      -2.281800    4.180800    1.373800
H      -1.238700    3.966400    1.586500
C       2.602600   -0.932500    0.436900
C       3.247000   -1.712700   -0.539200
C       4.647300   -1.713100   -0.624000
C       5.423800   -0.943500    0.244800
C       4.780100   -0.171000    1.213400
C       3.380200   -0.148300    1.306500
C       7.345700    0.046900   -0.709800
H       8.429600   -0.081200   -0.680500
H       6.988500   -0.077400   -1.740200
H       7.085000    1.055600   -0.365000
C       2.599600   -2.567000   -1.641300
H       1.508600   -2.577100   -1.594400
C       5.189700   -2.561800   -1.770900
H       6.279400   -2.555800   -1.809300
C       3.207100   -3.970300   -1.536500
C       4.609900   -3.963600   -1.590500
C       5.324600   -5.154100   -1.530000
H       6.410800   -5.146300   -1.569700
C       4.628300   -6.366100   -1.430500
H       5.178800   -7.301500   -1.386500
C       3.233800   -6.376000   -1.405700
H       2.699900   -7.320900   -1.351300
C       2.514900   -5.173300   -1.462000
H       1.428800   -5.184800   -1.453600
C       3.127700   -2.003500   -2.966300
C       4.532300   -2.001800   -3.036600
C       5.176900   -1.540600   -4.177800
H       6.262500   -1.548400   -4.238200
C       4.413300   -1.079300   -5.260400
H       4.911700   -0.722600   -6.157300
C       3.020700   -1.090400   -5.195600
H       2.435300   -0.747400   -6.044100
C       2.370100   -1.557500   -4.043300
H       1.283200   -1.589000   -4.002400
C       5.473500    0.764600    2.201200
H       6.560100    0.713400    2.125100
C       2.886500    0.847100    2.367800
H       1.798400    0.890600    2.446400
C       4.958100    0.395900    3.591400
C       3.558700    0.457500    3.688200
C       2.930100    0.231300    4.907200
H       1.849900    0.308600    4.993000
C       3.706400   -0.089700    6.029900
H       3.223100   -0.262900    6.987700
C       5.094800   -0.176100    5.926400
H       5.689900   -0.425000    6.800400
C       5.728900    0.073400    4.702000
H       6.812100    0.024600    4.624500
C       4.906100    2.156400    1.904800
C       3.502400    2.199300    1.984600
C       2.820300    3.387200    1.751000
H       1.736100    3.428100    1.808400
C       3.549000    4.545000    1.437600
H       3.018400    5.476900    1.264500
C       4.940500    4.503700    1.361500
H       5.499600    5.405800    1.128800
C       5.627400    3.302600    1.594700
H       6.713300    3.274000    1.545500
C       1.909200    1.602800   -1.696000
H       2.344100    1.728300   -0.702500
H       2.335900    2.350800   -2.357800
H       2.071600    0.619400   -2.144300

91
nBA_21_ts, E=-4161.653422 a.u.
Pd      0.234700    0.145200   -1.412100
C      -1.194100    0.625200   -2.882300
C      -0.031600    0.717500   -3.696100
H      -1.648300    1.535300   -2.498400
H       0.027800   -0.002900   -4.503500
H       0.408000    1.691500   -3.885800
C      -2.152000   -0.465000   -3.266000
O      -1.820400   -1.503400   -3.805900
O      -3.413000   -0.088600   -3.024000
C      -4.459000   -0.940600   -3.570300
H      -4.404900   -1.915800   -3.083600
H      -4.255600   -1.082000   -4.637300
C      -5.791400   -0.249500   -3.331700
H      -5.947000   -0.125600   -2.253100
H      -5.755700    0.759100   -3.764000
C      -6.963600   -1.038300   -3.932900
H      -6.963500   -2.057700   -3.523100
H      -6.819300   -1.144000   -5.017100
C      -8.317800   -0.376700   -3.656900
H      -9.140000   -0.959300   -4.086500
H      -8.497400   -0.284300   -2.578900
H      -8.362100    0.630300   -4.089200
O      -6.575700    0.054600    0.505000
O       7.190000   -0.320900   -1.343300
N      -0.932100    0.163400    0.438500
N       1.783600    0.025700    0.189000
C      -0.208200    0.185000    1.506500
C       1.285200    0.142300    1.367500
C      -0.629600    0.268400    2.969400
H      -1.713200    0.286000    3.084600
C       1.989700    0.226700    2.712400
H       3.074500    0.209200    2.606300
C       0.041500   -0.903400    3.690800
C       1.439600   -0.932000    3.544900
C       2.203100   -1.882400    4.215900
H       3.282500   -1.904900    4.101600
C       1.559900   -2.797500    5.057700
H       2.147700   -3.531600    5.601000
C       0.173300   -2.758400    5.217100
H      -0.315500   -3.461900    5.884700
C      -0.595800   -1.812300    4.529200
H      -1.673000   -1.785400    4.656000
C       0.061000    1.522900    3.513400
C       1.460700    1.498100    3.379400
C       2.239300    2.515700    3.922000
H       3.320600    2.491400    3.829600
C       1.609700    3.563200    4.604800
H       2.209800    4.353400    5.046500
C       0.219600    3.588200    4.736800
H      -0.258400    4.398300    5.279800
C      -0.564500    2.566400    4.188800
H      -1.643800    2.583200    4.300600
C      -2.375300    0.142300    0.512700
C      -3.061100   -1.085200    0.582700
C      -4.464300   -1.100100    0.612700
C      -5.197000    0.085200    0.536000
C      -4.511700    1.295400    0.419000
C      -3.109700    1.337500    0.420100
C      -7.200400    0.167900    1.788800
H      -8.277200    0.134000    1.611600
H      -6.909700   -0.662100    2.445600
H      -6.937400    1.115400    2.276500
C      -5.067300   -2.500200    0.678400
H      -6.157200   -2.479100    0.703100
C      -2.475400   -2.506600    0.596000
H      -1.384200   -2.526100    0.562200
C      -3.039800   -3.219900    1.833000
C      -4.443900   -3.192900    1.889400
C      -5.122400   -3.829100    2.921700
H      -6.208900   -3.812300    2.959200
C      -4.392000   -4.519600    3.899200
H      -4.914900   -5.026600    4.705200
C      -3.001300   -4.579900    3.823100
H      -2.441700   -5.141700    4.566100
C      -2.318200   -3.930300    2.784000
H      -1.235500   -3.990400    2.722900
C      -4.516100   -3.263800   -0.528600
C      -3.112200   -3.252400   -0.585600
C      -2.446000   -3.939700   -1.592200
H      -1.360200   -3.932300   -1.641400
C      -3.188400   -4.650700   -2.545400
H      -2.673000   -5.187000   -3.336500
C      -4.581000   -4.674300   -2.480100
H      -5.149400   -5.236700   -3.215500
C      -5.254400   -3.975200   -1.466900
H      -6.339900   -3.999100   -1.410300
C      -2.576900    2.775000    0.282500
H      -1.486600    2.835000    0.301800
C      -5.167300    2.660900    0.243300
H      -6.255500    2.596000    0.218300
C      -3.231600    3.609700    1.391800
C      -4.634900    3.539600    1.375000
C      -5.389000    4.265800    2.289000
H      -6.475000    4.215800    2.270000
C      -4.735400    5.084300    3.220900
H      -5.317800    5.660000    3.934600
C      -3.344300    5.178400    3.218600
H      -2.844700    5.834200    3.926500
C      -2.584600    4.441900    2.297300
H      -1.501800    4.528200    2.290300
C      -3.177100    3.332700   -1.013600
C      -4.579400    3.254300   -1.040500
C      -5.289300    3.736600   -2.133000
H      -6.374600    3.678500   -2.152700
C      -4.592700    4.314200   -3.204300
H      -5.142000    4.697700   -4.059300
C      -3.202500    4.415900   -3.167700
H      -2.671000    4.885100   -3.991000
C      -2.487100    3.926600   -2.064800
H      -1.404100    4.028800   -2.025200
C       3.196400   -0.047400   -0.058900
C       3.805600   -1.301600   -0.229100
C       5.142700   -1.385400   -0.644200
C       5.881600   -0.233300   -0.921900
C       5.271900    1.012100   -0.754100
C       3.940000    1.116700   -0.324200
C       7.352300   -0.419900   -2.763300
H       8.426700   -0.489500   -2.944600
H       6.853200   -1.312800   -3.160400
H       6.950000    0.465500   -3.272100
C       3.156300   -2.685500   -0.077200
H       2.111600   -2.639300    0.237000
C       5.636700   -2.819500   -0.822100
H       6.682500   -2.861400   -1.128300
C       4.031500   -3.478000    0.899100
C       5.376700   -3.537300    0.501400
C       6.308000   -4.232300    1.263800
H       7.349300   -4.275900    0.955200
C       5.887000   -4.886200    2.429600
H       6.607500   -5.435300    3.029000
C       4.546700   -4.846500    2.813600
H       4.223900   -5.371900    3.708300
C       3.609400   -4.140800    2.045700
H       2.564700   -4.118600    2.342900
C       3.333200   -3.375700   -1.435100
C       4.678400   -3.452900   -1.836400
C       5.018400   -4.061800   -3.038200
H       6.059200   -4.133000   -3.344900
C       4.005500   -4.596300   -3.848300
H       4.264900   -5.076200   -4.787700
C       2.671500   -4.522000   -3.449900
H       1.892300   -4.943700   -4.078300
C       2.329300   -3.911100   -2.234000
H       1.289100   -3.866500   -1.918300
C       5.915000    2.356900   -1.081600
H       6.951300    2.251000   -1.403600
C       3.452100    2.575300   -0.298300
H       2.416200    2.678400    0.031700
C       5.766100    3.229600    0.163100
C       4.431800    3.363300    0.578400
C       4.109700    4.201200    1.639900
H       3.074600    4.337800    1.939300
C       5.135300    4.878400    2.315000
H       4.891400    5.537800    3.143500
C       6.463900    4.719500    1.921300
H       7.253400    5.246900    2.448900
C       6.784800    3.896100    0.833800
H       7.817400    3.788900    0.511900
C       5.009000    2.992200   -2.142800
C       3.673800    3.111300   -1.718300
C       2.722400    3.697400   -2.545500
H       1.696000    3.817000   -2.204100
C       3.104100    4.154800   -3.815900
H       2.369400    4.623400   -4.465100
C       4.425900    4.025500   -4.241300
H       4.717300    4.386500   -5.223500
C       5.387500    3.445100   -3.401000
H       6.421200    3.363200   -3.728000
C       1.815800   -0.046800   -2.963700
H       2.476500    0.645900   -2.447600
H       2.001300    0.025500   -4.030300
H       1.936700   -1.092000   -2.667300

92
NIPAM_12_ts, E=-3989.137529 a.u.
Pd     -0.044300   -0.224800    1.221300
C      -0.365500   -0.902300    3.737400
C      -1.355100   -0.517700    2.716500
H      -0.186000   -0.136100    4.488800
H      -2.062700   -1.298000    2.428600
H      -1.833800    0.449800    2.881900
N      -0.492900   -2.176700    4.281400
H      -0.838400   -2.869100    3.624100
C       0.429100   -2.728000    5.283000
H       1.434700   -2.864200    4.847300
C       0.550700   -1.799700    6.497000
H       0.993300   -0.829600    6.243400
H      -0.434100   -1.621900    6.943000
H       1.196100   -2.259600    7.252200
C      -0.090500   -4.108500    5.696700
H      -0.168900   -4.779700    4.832400
H       0.591800   -4.572400    6.415500
H      -1.080600   -4.026800    6.158000
O      -6.841700   -0.246000    0.760200
O       6.923700    0.032600    0.466600
N      -1.348700    0.183100   -0.406100
N       1.375600    0.194900   -0.493700
C      -0.767600    0.459600   -1.522000
C       0.735800    0.479000   -1.569300
C      -1.382500    0.789700   -2.873900
H      -2.472300    0.770600   -2.845000
C       1.249600    0.840800   -2.957400
H       2.339300    0.862200   -2.995700
C      -0.806200    2.154100   -3.259600
C       0.599100    2.180700   -3.305100
C       1.269100    3.329100   -3.716900
H       2.353900    3.350400   -3.756100
C       0.524500    4.453900   -4.090700
H       1.038100    5.349300   -4.428500
C      -0.871200    4.427300   -4.045000
H      -1.439600    5.301900   -4.347900
C      -1.545900    3.275200   -3.624700
H      -2.630900    3.254400   -3.593900
C      -0.779700   -0.217200   -3.856000
C       0.625600   -0.187900   -3.902700
C       1.317600   -0.989900   -4.805500
H       2.402300   -0.965700   -4.845800
C       0.595000   -1.820500   -5.670100
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C      -0.800600   -1.850300   -5.622800
H      -1.352000   -2.490300   -6.305500
C      -1.497200   -1.049400   -4.710400
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C      -2.778300    0.113400   -0.246100
C      -3.496600    1.228600    0.214600
C      -4.858600    1.103000    0.528400
C      -5.518200   -0.120600    0.399000
C      -4.790900   -1.232700   -0.030200
C      -3.431900   -1.125000   -0.358400
C      -7.768000   -0.018800   -0.308200
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H      -7.669700    0.998200   -0.709300
H      -7.617600   -0.737900   -1.123800
C      -5.472500    2.376400    1.104400
H      -6.525900    2.249600    1.355900
C      -2.959300    2.636300    0.516500
H      -1.902300    2.755900    0.270400
C      -3.856300    3.628800   -0.232200
C      -5.217900    3.481300    0.080700
C      -6.167800    4.319300   -0.491300
H      -7.220700    4.208000   -0.243700
C      -5.752500    5.323300   -1.376800
H      -6.488200    5.985400   -1.824300
C      -4.398700    5.485700   -1.669700
H      -4.081400    6.279600   -2.340400
C      -3.441500    4.638100   -1.093200
H      -2.386500    4.775500   -1.313300
C      -4.610900    2.730200    2.321100
C      -3.250300    2.877300    2.002400
C      -2.333100    3.233800    2.984700
H      -1.283800    3.372800    2.733200
C      -2.778000    3.430000    4.300600
H      -2.069100    3.716100    5.072700
C      -4.126600    3.270600    4.618100
H      -4.465400    3.425600    5.638500
C      -5.052200    2.921100    3.624600
H      -6.104500    2.806300    3.871700
C      -2.816200   -2.481100   -0.736600
H      -1.761500   -2.415300   -1.009900
C      -5.323500   -2.661700   -0.096600
H      -6.375100   -2.723900    0.185000
C      -3.680600   -3.070600   -1.857400
C      -5.039100   -3.162500   -1.511800
C      -5.959400   -3.699300   -2.404400
H      -7.009600   -3.775300   -2.133400
C      -5.516200   -4.159100   -3.652100
H      -6.228300   -4.584100   -4.353800
C      -4.164400   -4.088700   -3.987400
H      -3.824600   -4.465300   -4.948300
C      -3.237200   -3.545500   -3.086200
H      -2.183300   -3.502700   -3.346000
C      -3.056100   -3.392800    0.471500
C      -4.413500   -3.483100    0.823400
C      -4.811200   -4.280400    1.890400
H      -5.860700   -4.349100    2.164400
C      -3.846200   -5.005500    2.603200
H      -4.151600   -5.637300    3.432300
C      -2.500400   -4.932400    2.241900
H      -1.763200   -5.523500    2.779100
C      -2.098400   -4.119200    1.171000
H      -1.052300   -4.075100    0.875200
C       2.806100    0.185600   -0.383800
C       3.484700    1.330600    0.066800
C       4.859000    1.272000    0.342000
C       5.573800    0.082400    0.191000
C       4.895800   -1.053300   -0.255500
C       3.521600   -1.013900   -0.535000
C       7.239500   -0.308000    1.821000
H       8.329200   -0.309100    1.891100
H       6.826500    0.426900    2.523700
H       6.853200   -1.301500    2.082500
C       2.885600    2.706900    0.395300
H       1.813700    2.768800    0.196900
C       5.431300    2.583800    0.874200
H       6.503100    2.519800    1.064400
C       3.693100    3.743200   -0.393000
C       5.072800    3.664200   -0.144800
C       5.953000    4.542500   -0.765500
H       7.021000    4.478300   -0.573700
C       5.447100    5.519900   -1.633000
H       6.127800    6.212700   -2.119600
C       4.074200    5.616000   -1.860200
H       3.687200    6.390000   -2.517500
C       3.188100    4.726200   -1.236300
H       2.118500    4.810200   -1.406300
C       3.227400    2.965600    1.867600
C       4.608200    2.904000    2.126200
C       5.093400    3.133500    3.407800
H       6.161800    3.097000    3.607000
C       4.192500    3.428200    4.441800
H       4.566300    3.614300    5.444700
C       2.823800    3.495300    4.185100
H       2.132700    3.738400    4.987500
C       2.334800    3.265000    2.890100
H       1.268400    3.335600    2.686200
C       5.512600   -2.440300   -0.419500
H       6.583300   -2.443300   -0.212800
C       2.968300   -2.394900   -0.919900
H       1.897500   -2.385700   -1.133200
C       5.180300   -2.902600   -1.837300
C       3.802000   -2.893900   -2.104800
C       3.321900   -3.359800   -3.323300
H       2.254100   -3.383900   -3.521900
C       4.230800   -3.807700   -4.292700
H       3.863400   -4.177200   -5.246300
C       5.601500   -3.791400   -4.035300
H       6.300000   -4.139800   -4.790800
C       6.082900   -3.342200   -2.798300
H       7.149800   -3.345900   -2.590100
C       4.709700   -3.352200    0.513500
C       3.329700   -3.325100    0.244400
C       2.456000   -4.114400    0.982800
H       1.391900   -4.115400    0.756000
C       2.961800   -4.928500    2.007800
H       2.286000   -5.556500    2.582000
C       4.329200   -4.948000    2.279600
H       4.716700   -5.585500    3.069200
C       5.211700   -4.158600    1.527500
H       6.279700   -4.188400    1.729600
C       1.380100   -0.701500    2.930900
H       1.751800   -1.457900    2.226900
H       1.786900   -1.000200    3.896500
H       1.792100    0.298500    2.744300

93
NIPAM_21_ts, E=-3989.128456 a.u.
Pd      0.080400    0.143700   -1.522900
O      -6.784500   -0.019500   -0.378200
O       7.054600   -0.250500   -0.896100
N      -1.189600    0.112000    0.331700
N       1.556400    0.018100    0.295100
C      -0.544100    0.131600    1.445400
C       0.962700    0.120700    1.423900
C      -1.077700    0.185300    2.875600
H      -2.167700    0.177700    2.906700
C       1.551200    0.205100    2.828200
H       2.641600    0.213200    2.810000
C      -0.440500   -0.985900    3.627000
C       0.965100   -0.981000    3.593500
C       1.692900   -1.936600    4.296200
H       2.778300   -1.934000    4.267800
C       1.006100   -2.891300    5.055500
H       1.565500   -3.630500    5.621600
C      -0.389300   -2.885500    5.104400
H      -0.913000   -3.618500    5.711200
C      -1.121500   -1.932500    4.386000
H      -2.206000   -1.927900    4.428900
C      -0.463000    1.444100    3.492700
C       0.942800    1.451600    3.471100
C       1.651000    2.479900    4.085900
H       2.736500    2.479900    4.081100
C       0.945200    3.506100    4.725300
H       1.489800    4.304500    5.221000
C      -0.451100    3.498800    4.745700
H      -0.989500    4.291700    5.256800
C      -1.164300    2.465300    4.126900
H      -2.249500    2.455100    4.153200
C      -2.627400    0.083200    0.277300
C      -3.316300   -1.144300    0.243900
C      -4.703800   -1.165800    0.034400
C      -5.427900    0.016100   -0.134000
C      -4.741000    1.231200   -0.107600
C      -3.353500    1.274800    0.098900
C      -7.596900    0.043000    0.800000
H      -8.634100    0.007100    0.460800
H      -7.397600   -0.806900    1.465300
H      -7.422700    0.974500    1.353700
C      -5.294000   -2.570500   -0.036500
H      -6.368800   -2.558000   -0.219800
C      -2.732300   -2.561100    0.371800
H      -1.654900   -2.569800    0.546400
C      -3.516800   -3.277900    1.480900
C      -4.905400   -3.267500    1.267000
C      -5.763200   -3.903900    2.155900
H      -6.836900   -3.899300    1.984300
C      -5.227100   -4.574700    3.263900
H      -5.889800   -5.079200    3.961300
C      -3.847000   -4.616800    3.458000
H      -3.435400   -5.161800    4.303100
C      -2.983600   -3.970900    2.560800
H      -1.909000   -4.019000    2.707900
C      -4.515400   -3.313000   -1.126900
C      -3.127100   -3.310600   -0.905100
C      -2.277900   -4.008200   -1.756800
H      -1.206800   -4.028700   -1.569200
C      -2.820000   -4.710100   -2.843500
H      -2.164800   -5.272000   -3.503700
C      -4.196900   -4.704100   -3.069000
H      -4.611600   -5.257700   -3.906800
C      -5.053000   -4.000900   -2.208700
H      -6.127300   -4.011400   -2.375100
C      -2.809900    2.713700    0.062400
H      -1.733900    2.771200    0.237300
C      -5.369100    2.601000   -0.348000
H      -6.442500    2.536900   -0.529400
C      -3.618800    3.527100    1.081800
C      -5.005000    3.457700    0.864200
C      -5.884000    4.162400    1.677900
H      -6.956200    4.112300    1.503800
C      -5.372200    4.956900    2.713100
H      -6.051900    5.514800    3.350800
C      -3.995200    5.048900    2.912400
H      -3.603700    5.684800    3.701700
C      -3.109700    4.335300    2.091300
H      -2.037400    4.419200    2.242000
C      -3.219300    3.288300   -1.298200
C      -4.605400    3.216800   -1.524300
C      -5.152000    3.716900   -2.700100
H      -6.223900    3.665300   -2.873800
C      -4.308500    4.302200   -3.655800
H      -4.730600    4.700500   -4.574000
C      -2.936200    4.391600   -3.424100
H      -2.291800    4.865900   -4.159200
C      -2.385300    3.885100   -2.237400
H      -1.318600    3.978400   -2.043700
C       2.976900   -0.031600    0.134300
C       3.610900   -1.275800   -0.026600
C       4.972200   -1.342500   -0.357900
C       5.718200   -0.181100   -0.562900
C       5.085300    1.054700   -0.412200
C       3.727500    1.140600   -0.069800
C       7.312100   -0.310000   -2.302900
H       8.396800   -0.367500   -2.414700
H       6.848300   -1.195300   -2.756600
H       6.937200    0.585700   -2.815000
C       2.965400   -2.667100    0.059700
H       1.902500   -2.632500    0.306200
C       5.489300   -2.769800   -0.527600
H       6.552800   -2.798500   -0.766900
C       3.783100   -3.469700    1.076600
C       5.151400   -3.512800    0.764200
C       6.038300   -4.211800    1.574200
H       7.097600   -4.242500    1.331800
C       5.550400   -4.885000    2.702400
H       6.236500   -5.436500    3.339000
C       4.188500   -4.859800    3.002200
H       3.814700   -5.398400    3.868800
C       3.295500   -4.150700    2.186000
H       2.234300   -4.138200    2.418500
C       3.235000   -3.332100   -1.295100
C       4.603800   -3.393300   -1.610900
C       5.025600   -3.980000   -2.797800
H       6.084600   -4.037400   -3.038000
C       4.072300   -4.510700   -3.679100
H       4.395900   -4.975800   -4.606000
C       2.714900   -4.453100   -3.365200
H       1.982700   -4.877500   -4.046900
C       2.290400   -3.862100   -2.165900
H       1.232300   -3.828000   -1.915400
C       5.739200    2.410900   -0.662500
H       6.796600    2.319800   -0.912700
C       3.225800    2.593600   -0.049600
H       2.168000    2.679800    0.206900
C       5.495700    3.253800    0.588200
C       4.134200    3.369000    0.911200
C       3.732000    4.177200    1.968300
H       2.677300    4.299000    2.197700
C       4.702100    4.843300    2.731000
H       4.395300    5.478900    3.557300
C       6.056300    4.703000    2.427800
H       6.802600    5.221500    3.023000
C       6.459100    3.909600    1.345300
H       7.512700    3.816600    1.094700
C       4.905800    3.065000   -1.769500
C       3.543200    3.164700   -1.436700
C       2.650500    3.770800   -2.312800
H       1.603400    3.882000   -2.037900
C       3.116600    4.263000   -3.541500
H       2.426100    4.746000   -4.227600
C       4.465400    4.149600   -3.877200
H       4.822700    4.537500   -4.826900
C       5.368800    3.552300   -2.985800
H       6.423800    3.484300   -3.240500
C       1.620800    0.062600   -3.148000
H       2.074000   -0.507800   -2.326500
H       2.280600    0.894700   -3.387600
H       1.505800   -0.613200   -3.993800
C      -1.284600    0.557600   -3.270800
C      -0.007700    1.159000   -3.565400
H      -2.025000    1.126200   -2.718300
H       0.322500    1.085500   -4.597900
H       0.142600    2.157800   -3.167600
N      -1.766700   -0.443800   -4.046600
H      -1.094900   -0.939400   -4.620300
C      -3.122400   -1.028200   -4.021600
H      -3.212000   -1.683100   -3.147000
C      -4.202400    0.054300   -3.946400
H      -4.143400    0.644100   -3.027900
H      -4.134100    0.736500   -4.801300
H      -5.188500   -0.421100   -3.959100
C      -3.275200   -1.878300   -5.286100
H      -2.506000   -2.658200   -5.338800
H      -4.246400   -2.379700   -5.283800
H      -3.208600   -1.255300   -6.186000

94
tBA_12_ts, E=-4240.281842 a.u.
Pd     -0.127200    0.828100   -0.849500
C      -0.588300    2.529400   -2.525600
C      -1.616300    1.748400   -1.918800
H      -0.345400    2.315500   -3.560800
H      -2.268500    2.236000   -1.195700
H      -2.070700    0.953800   -2.510000
C      -0.550300    4.000400   -2.169500
O      -0.714300    4.435200   -1.047100
O      -0.336100    4.703000   -3.286500
C      -0.392600    6.191900   -3.331100
C       0.669900    6.786700   -2.405700
H       0.715700    7.870100   -2.561800
H       0.435900    6.594800   -1.357400
H       1.657300    6.371000   -2.633600
C      -1.808200    6.644000   -2.966700
H      -1.885300    7.729700   -3.088600
H      -2.544700    6.175100   -3.627600
H      -2.050800    6.394300   -1.931800
C      -0.075700    6.487700   -4.797500
H      -0.807600    6.011400   -5.457300
H      -0.103900    7.567800   -4.972900
H       0.921400    6.121400   -5.062400
O      -6.909300   -0.801300   -0.791400
O       6.950700    0.046800   -0.004400
N      -1.401500   -0.396200    0.370100
N       1.341600   -0.360500    0.470400
C      -0.801000   -1.060600    1.295700
C       0.701800   -1.042200    1.353800
C      -1.402800   -1.936400    2.383800
H      -2.491700   -1.952700    2.339700
C       1.224800   -1.897000    2.505400
H       2.313700   -1.887100    2.558400
C      -0.766000   -3.317000    2.233400
C       0.637000   -3.298700    2.321200
C       1.352300   -4.491200    2.359300
H       2.433500   -4.483100    2.450100
C       0.657400   -5.705000    2.290100
H       1.208000   -6.640300    2.334500
C      -0.733800   -5.720900    2.173700
H      -1.263700   -6.667400    2.121800
C      -1.455500   -4.522100    2.143300
H      -2.538800   -4.534100    2.069300
C      -0.856500   -1.371700    3.698900
C       0.547900   -1.341400    3.760100
C       1.195500   -0.935500    4.923200
H       2.279600   -0.916900    4.973100
C       0.428700   -0.565400    6.033900
H       0.924800   -0.261600    6.951100
C      -0.966200   -0.602600    5.975800
H      -1.551800   -0.330000    6.849000
C      -1.617900   -1.005800    4.804600
H      -2.701500   -1.045400    4.764900
C      -2.824700   -0.510900    0.153100
C      -3.272100   -1.433900   -0.807900
C      -4.635800   -1.529600   -1.115900
C      -5.572600   -0.723700   -0.466800
C      -5.120400    0.218300    0.459100
C      -3.754900    0.345600    0.765700
C      -7.651700   -1.742500   -0.008500
H      -8.680400   -1.701500   -0.372000
H      -7.258400   -2.760000   -0.131800
H      -7.627500   -1.479200    1.056900
C      -4.939500   -2.500300   -2.255700
H      -6.003700   -2.542000   -2.489800
C      -2.414000   -2.358200   -1.685600
H      -1.348700   -2.307400   -1.453500
C      -2.982000   -3.773300   -1.539500
C      -4.350900   -3.849000   -1.845800
C      -5.019600   -5.066200   -1.789900
H      -6.077500   -5.125200   -2.034100
C      -4.311300   -6.221500   -1.431400
H      -4.825200   -7.177800   -1.391100
C      -2.949300   -6.149300   -1.140500
H      -2.402600   -7.050500   -0.876700
C      -2.276700   -4.920100   -1.194900
H      -1.214400   -4.869100   -0.971500
C      -4.090600   -2.014900   -3.435500
C      -2.721400   -1.939800   -3.127900
C      -1.805500   -1.531400   -4.091400
H      -0.743700   -1.485100   -3.858200
C      -2.264100   -1.189300   -5.372600
H      -1.554800   -0.876400   -6.134100
C      -3.623700   -1.258700   -5.674700
H      -3.972500   -0.994700   -6.669000
C      -4.545700   -1.674600   -4.703300
H      -5.604600   -1.731700   -4.941600
C      -3.487200    1.519400    1.722400
H      -2.430900    1.640800    1.972000
C      -6.003500    1.254100    1.146600
H      -7.056000    1.134400    0.888100
C      -4.368100    1.310100    2.960000
C      -5.727700    1.147300    2.644900
C      -6.670300    0.979500    3.652500
H      -7.722700    0.859500    3.406700
C      -6.254300    0.991800    4.990900
H      -6.985900    0.867000    5.784200
C      -4.910300    1.188800    5.306300
H      -4.598100    1.226500    6.346500
C      -3.959800    1.354200    4.288000
H      -2.916400    1.525600    4.537100
C      -4.077000    2.760100    1.035300
C      -5.440100    2.614300    0.725400
C      -6.142600    3.652500    0.127700
H      -7.196800    3.538000   -0.111700
C      -5.478100    4.855100   -0.152500
H      -6.022000    5.675500   -0.612400
C      -4.128500    5.003300    0.163900
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C      -3.416800    3.952000    0.761200
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C       4.896800   -1.117200   -0.485100
C       5.582400   -0.061500    0.119400
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C       7.386400    0.856800   -1.101600
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H       7.016400    1.886000   -1.009000
C       2.985000   -2.490500   -1.119100
H       1.905500   -2.630200   -1.029500
C       5.550300   -2.189900   -1.348100
H       6.628700   -2.051600   -1.428800
C       3.779900   -3.711800   -0.633600
C       5.169400   -3.536100   -0.734600
C       6.040600   -4.556300   -0.373100
H       7.115500   -4.414500   -0.449900
C       5.517000   -5.778300    0.070400
H       6.190200   -6.583500    0.350400
C       4.137100   -5.971200    0.126400
H       3.736700   -6.931500    0.439900
C       3.260700   -4.936500   -0.231900
H       2.187400   -5.096100   -0.201900
C       3.437900   -2.321200   -2.575900
C       4.828100   -2.151300   -2.698100
C       5.414100   -2.029600   -3.952300
H       6.490600   -1.910000   -4.047900
C       4.605600   -2.087600   -5.097300
H       5.058100   -2.001800   -6.081100
C       3.228700   -2.276800   -4.977600
H       2.610500   -2.341900   -5.868500
C       2.638700   -2.399000   -3.710800
H       1.567900   -2.569000   -3.621200
C       5.457300    2.053300    1.615100
H       6.542200    2.099000    1.515500
C       2.878500    1.900700    1.845800
H       1.793000    1.847700    1.950000
C       4.999600    1.942200    3.069500
C       3.602500    1.879000    3.197500
C       3.014400    1.868800    4.456600
H       1.933000    1.853200    4.560000
C       3.832300    1.887700    5.595800
H       3.379900    1.885500    6.583800
C       5.220700    1.921200    5.467100
H       5.848100    1.935900    6.353800
C       5.812000    1.955000    4.196800
H       6.893200    2.002200    4.095400
C       4.741200    3.284100    1.055700
C       3.342600    3.201000    1.175100
C       2.538500    4.255100    0.756000
H       1.456400    4.203500    0.849500
C       3.141800    5.398500    0.210300
H       2.521700    6.232200   -0.104000
C       4.528000    5.476800    0.083900
H       4.986200    6.369000   -0.333800
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C       3.465800    1.460600   -3.416700
H       4.096600    1.450200   -2.521500
H       3.883100    0.747200   -4.134000
H       3.517000    2.463500   -3.856900

95
tBA_21_ts, E=-4240.274975 a.u.
Pd     -0.079700   -0.340100   -1.327200
C       1.332000   -0.973500   -2.742900
C       0.141100   -1.450200   -3.378800
H       1.932300   -1.674100   -2.169300
H      -0.010700   -1.127400   -4.402300
H      -0.181600   -2.464600   -3.166500
C       2.125800    0.019100   -3.552700
O       1.616000    0.782200   -4.354400
O       3.434500   -0.157200   -3.344800
C       4.455300    0.350600   -4.305900
C       5.768800   -0.105800   -3.670500
H       5.780400   -1.191700   -3.540800
H       6.607400    0.178800   -4.314800
H       5.913200    0.361500   -2.691200
C       4.225700   -0.340000   -5.653700
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H       3.273300   -0.039900   -6.097300
H       5.026800   -0.061000   -6.346600
C       4.400300    1.872900   -4.412400
H       4.473900    2.326900   -3.422200
H       5.254100    2.217700   -5.007400
H       3.479900    2.212200   -4.887700
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N       1.104000   -0.155900    0.504100
N      -1.629400   -0.131900    0.326600
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C      -4.365000   -4.327400   -3.944700
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C      -5.297200   -3.718100   -3.092300
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H      -2.011800   -1.267000   -3.633400
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H      -0.862400    0.895500   -4.557700
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H      -3.256900    0.343900   -5.169700

96
VA_12_ts, E=-4043.715010 a.u.
Pd     -0.014000   -0.235800   -1.389100
C      -1.382800   -0.458000   -2.901400
H      -1.932500   -1.381500   -2.738400
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C      -0.308500   -0.450500   -3.842600
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O      -0.069500   -1.507200   -4.712300
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O      -0.065100   -3.107600   -3.099500
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H       1.663400   -4.116600   -1.496600
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H       1.928700    4.537100    1.758500
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H       3.393700    6.034000    3.100100
C       5.218800    5.310800    2.215400
H       5.854400    5.966500    2.803700
C       5.794100    4.445700    1.274900
H       6.870900    4.432500    1.127200
C       4.631500    3.110500   -1.835900
C       3.239600    3.109500   -1.636200
C       2.385600    3.522200   -2.652400
H       1.310900    3.556000   -2.487200
C       2.924000    3.922000   -3.885000
H       2.262700    4.253400   -4.680900
C       4.303500    3.910200   -4.086000
H       4.715600    4.226200   -5.040100
C       5.165700    3.506700   -3.055800
H       6.242300    3.517500   -3.208000
C       1.588200   -0.326500   -2.939100
H       2.026300   -1.141800   -2.357100
H       1.835300   -0.505900   -3.982500
H       1.954000    0.665500   -2.664400

97
VA_21_ts, E=-4043.708081 a.u.
Pd     -0.088700   -0.223300   -1.448200
C       0.128100   -0.749300   -3.745600
H       0.123900    0.016900   -4.512500
H      -0.356700   -1.685400   -4.000600
C       1.265600   -0.804000   -2.900600
H       1.624400   -1.774400   -2.559500
O       2.300600    0.117400   -3.092200
C       3.121700   -0.174800   -4.175000
O       2.850400   -1.046200   -4.962300
C       4.325400    0.720600   -4.192900
H       4.910600    0.513600   -5.089500
H       4.020800    1.770500   -4.169700
H       4.933300    0.538600   -3.300700
O       6.769700    0.516200   -0.319000
O      -7.025000   -0.188200   -0.957200
N       1.196800   -0.093200    0.308700
N      -1.532700   -0.029900    0.267900
C       0.560300   -0.039200    1.428200
C      -0.942000   -0.068600    1.407500
C       1.099400    0.030000    2.851400
H       2.188000    0.081300    2.876000
C      -1.530300   -0.099700    2.810500
H      -2.619400   -0.150900    2.795200
C       0.415500    1.219300    3.527800
C      -0.988800    1.151200    3.506000
C      -1.753500    2.110700    4.162700
H      -2.837800    2.057300    4.148200
C      -1.103600    3.137600    4.857700
H      -1.690800    3.880700    5.389300
C       0.291100    3.201900    4.884900
H       0.786200    3.995700    5.436400
C       1.060000    2.243300    4.214600
H       2.143900    2.295100    4.238800
C       0.533500   -1.215800    3.541000
C      -0.870900   -1.284800    3.517100
C      -1.537900   -2.311400    4.179100
H      -2.622300   -2.361000    4.168200
C      -0.791400   -3.271300    4.872500
H      -1.303300   -4.067200    5.405500
C       0.603300   -3.201500    4.897700
H       1.172500   -3.942900    5.450800
C       1.275200   -2.172100    4.228300
H       2.358700   -2.114700    4.256100
C       2.630900    0.047700    0.237100
C       3.188600    1.329300    0.080400
C       4.574300    1.478800   -0.075700
C       5.415400    0.364900   -0.110600
C       4.851200   -0.907800    0.001300
C       3.469900   -1.077500    0.183900
C       7.544000    0.623900    0.881200
H       8.584000    0.733500    0.567700
H       7.243000    1.500100    1.469900
H       7.439700   -0.274400    1.503200
C       5.020200    2.926500   -0.269400
H       6.100700    3.013300   -0.388900
C       2.453300    2.675400   -0.003600
H       1.371000    2.584600    0.106500
C       3.079000    3.596300    1.052200
C       4.472600    3.716300    0.918400
C       5.196000    4.539100    1.773300
H       6.273400    4.635900    1.663900
C       4.518200    5.262700    2.764500
H       5.075200    5.913200    3.432800
C       3.132000    5.166500    2.879700
H       2.609200    5.748300    3.634000
C       2.404300    4.331800    2.018700
H       1.323500    4.267900    2.106100
C       4.245300    3.447500   -1.483200
C       2.855200    3.297200   -1.346800
C       2.000200    3.746000   -2.345700
H       0.923500    3.635200   -2.239400
C       2.537900    4.356500   -3.488100
H       1.875000    4.718400   -4.269100
C       3.918300    4.514700   -3.618200
H       4.328300    4.999700   -4.499700
C       4.781100    4.056400   -2.611600
H       5.856300    4.182600   -2.711200
C       3.075200   -2.563000    0.257000
H       2.005900   -2.717300    0.418500
C       5.619000   -2.220200   -0.117100
H       6.684800   -2.061400   -0.284100
C       3.935500   -3.207700    1.351700
C       5.312700   -3.013300    1.152600
C       6.237400   -3.560300    2.034200
H       7.303000   -3.414600    1.874800
C       5.783100   -4.322900    3.119200
H       6.499700   -4.758500    3.809600
C       4.418000   -4.542000    3.300600
H       4.073600   -5.155400    4.128800
C       3.486000   -3.987100    2.411100
H       2.424300   -4.173200    2.545900
C       3.574700   -3.196800   -1.046700
C       4.949400   -2.994900   -1.256800
C       5.570300   -3.511200   -2.387700
H       6.633600   -3.354900   -2.551200
C       4.813700   -4.246100   -3.311700
H       5.292100   -4.650500   -4.198800
C       3.455600   -4.470100   -3.090900
H       2.879700   -5.054300   -3.802800
C       2.829600   -3.948000   -1.949300
H       1.774900   -4.144700   -1.764600
C      -2.958900   -0.068100    0.109800
C      -3.681800    1.122000   -0.076700
C      -5.041000    1.072400   -0.421100
C      -5.693000   -0.148300   -0.607700
C      -4.971500   -1.329100   -0.420300
C      -3.614900   -1.300000   -0.063600
C      -7.269800   -0.180100   -2.368400
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H      -6.872100    0.729200   -2.836800
H      -6.819200   -1.054400   -2.855500
C      -3.152300    2.563100   -0.008900
H      -2.093600    2.620900    0.252500
C      -5.668500    2.448600   -0.627500
H      -6.727300    2.386200   -0.880300
C      -4.046700    3.317200    0.981400
C      -5.409700    3.241200    0.653000
C      -6.361200    3.884900    1.435100
H      -7.416100    3.823000    1.180300
C      -5.944200    4.625000    2.549600
H      -6.680900    5.134400    3.164200
C      -4.588300    4.722700    2.861700
H      -4.270600    5.315900    3.715000
C      -3.630100    4.068800    2.074000
H      -2.574100    4.155300    2.313100
C      -3.457500    3.184500   -1.377000
C      -4.821900    3.123100   -1.711800
C      -5.274600    3.657100   -2.912000
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C      -4.357800    4.260200   -3.785800
H      -4.706400    4.683600   -4.723400
C      -3.006500    4.330100   -3.450100
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C      -2.550200    3.792400   -2.237100
H      -1.499600    3.869000   -1.964600
C      -5.513600   -2.738700   -0.644700
H      -6.571200   -2.736700   -0.910200
C      -3.002600   -2.708900    0.002600
H      -1.945400   -2.708300    0.275500
C      -5.222900   -3.526500    0.631500
C      -3.861700   -3.524200    0.975000
C      -3.412800   -4.262000    2.064200
H      -2.355600   -4.290200    2.312800
C      -4.338700   -4.979500    2.835000
H      -3.995500   -5.561900    3.685700
C      -5.694700   -4.958500    2.508800
H      -6.406500   -5.516700    3.110300
C      -6.142900   -4.233400    1.396600
H      -7.196700   -4.232000    1.130300
C      -4.615300   -3.350900   -1.725400
C      -3.253600   -3.334100   -1.374900
C      -2.300500   -3.874700   -2.230800
H      -1.250100   -3.885900   -1.946700
C      -2.708900   -4.425300   -3.455100
H      -1.971800   -4.859100   -4.125500
C      -4.058600   -4.432900   -3.806500
H      -4.370000   -4.866000   -4.752700
C      -5.020400   -3.896900   -2.937500
H      -6.073700   -3.920500   -3.206600
C      -1.725200   -0.052200   -2.941100
H      -1.895700    0.966700   -2.583100
H      -2.340600   -0.803700   -2.448100
H      -1.930800   -0.072600   -4.006800
