22
A, Gibbs free energy at 298K:  -330.688071 a.u.
B      -0.929500   -1.455800   -0.069300
B      -0.000000   -0.878800    1.348500
B      -0.929500    1.455800   -0.069300
B      -0.000000    0.878800    1.348400
B       0.929500    1.455800   -0.069300
B       1.539100   -0.000000   -0.906600
B      -1.490300    0.000000    0.855900
B      -1.539000   -0.000000   -0.906700
H      -1.451100   -2.503700   -0.226700
H      -0.000000   -1.561400    2.320800
H      -1.451100    2.503700   -0.226700
H      -0.000000    1.561500    2.320700
H       1.451200    2.503700   -0.226700
H       2.385100   -0.000000   -1.729700
H      -2.481300    0.000000    1.505900
H      -2.385000   -0.000000   -1.729700
B       0.929500   -1.455800   -0.069200
H       1.451200   -2.503700   -0.226600
B       1.490200    0.000000    0.855900
H       2.481200    0.000000    1.506000
C       0.000000    0.680600   -1.239900
C       0.000000   -0.680700   -1.239800

20
cis-4q, Gibbs free energy at 298K:  -424.088342 a.u.
C      -2.108100    1.468800   -0.081700
C      -0.787200    1.010500   -0.131700
C      -0.538100   -0.364100   -0.052800
C      -1.595500   -1.274200    0.057800
C      -2.906700   -0.802900    0.097900
C      -3.170900    0.570800    0.033700
H      -2.301100    2.536000   -0.144400
H       0.033700    1.708800   -0.253100
H      -1.369400   -2.334000    0.112000
H      -3.725600   -1.511200    0.185100
H      -4.193300    0.934000    0.069000
O       0.727100   -0.905000   -0.117000
C       1.798600   -0.131700    0.278000
H       1.611600    0.513800    1.135900
C       2.988000   -0.242900   -0.314900
H       3.073100   -0.910000   -1.170500
C       4.219800    0.481200    0.147800
H       4.645700    1.092300   -0.657700
H       4.007100    1.140800    0.995900
H       5.001300   -0.223400    0.459700

42
INT1, Gibbs free energy at 298K:  -754.770182 a.u.
B      -2.308900   -1.219100   -1.513700
B      -3.222300   -1.925700   -0.146200
B      -3.030000    0.917900    0.305800
B      -3.656600   -0.619400    0.966100
B      -2.154200    0.047400    1.667100
B      -0.805000   -0.899100    0.991900
B      -3.716100   -0.328400   -0.806000
B      -2.241800    0.533400   -1.247300
H      -2.183200   -1.657200   -2.605500
H      -3.889600   -2.889200   -0.341800
H      -3.402300    2.018800    0.530300
H      -4.648800   -0.593500    1.619600
H      -2.017700    0.645100    2.679800
H       0.284800   -0.914100    1.451300
H      -4.730000   -0.158500   -1.398600
H      -1.981400    1.330700   -2.077200
B      -1.443600   -2.085900   -0.157500
H      -0.797100   -3.034600   -0.444800
B      -2.309600   -1.730200    1.387400
H      -2.368300   -2.506300    2.283000
C      -1.400900    0.497400    0.229200
C      -1.029900   -0.512100   -0.648900
C      -0.355700    3.392600   -0.848000
H      -1.438700    3.496100   -0.961000
H       0.069600    4.404700   -0.851200
O       1.543900    1.188400   -0.467800
C      -0.015000    2.703800    0.438100
H      -0.488300    3.052900    1.351300
C       0.938100    1.757600    0.597500
H       1.190400    1.344700    1.570300
H       0.038500    2.853000   -1.711200
C       2.581000    0.283900   -0.244600
C       2.537700   -0.916400   -0.951500
C       3.636600    0.589600    0.614300
C       3.575500   -1.834500   -0.786100
H       1.688300   -1.117500   -1.595000
C       4.665100   -0.343800    0.777500
H       3.660600    1.543800    1.131100
C       4.638300   -1.553900    0.080000
H       3.546100   -2.775800   -1.326300
H       5.490900   -0.116100    1.444800
H       5.439700   -2.274500    0.209800
42
TS1, Gibbs free energy at 298K:  -754.767367 a.u.
B      -2.341200   -1.226700   -1.498100
B      -3.220400   -1.933000   -0.106500
B      -3.058300    0.917900    0.306500
B      -3.648500   -0.615500    1.001300
B      -2.140000    0.083000    1.649200
B      -0.796000   -0.846200    0.945600
B      -3.747500   -0.350300   -0.771900
B      -2.294700    0.522200   -1.256400
H      -2.243800   -1.671100   -2.591000
H      -3.882500   -2.905600   -0.273600
H      -3.444200    2.017300    0.519100
H      -4.625700   -0.598100    1.677600
H      -1.983200    0.691900    2.653600
H       0.299800   -0.848600    1.394500
H      -4.774100   -0.197200   -1.347600
H      -2.088500    1.309300   -2.111000
B      -1.442100   -2.056100   -0.161500
H      -0.783900   -3.000800   -0.439300
B      -2.273400   -1.696200    1.397500
H      -2.287400   -2.457800    2.307800
C      -1.410700    0.545800    0.195100
C      -1.034900   -0.483400   -0.693100
C      -0.470400    3.240700   -0.853600
H      -1.544600    3.407400   -0.958700
H       0.019000    4.222700   -0.836000
O       1.558400    1.185500   -0.457200
C      -0.160900    2.510900    0.422200
H      -0.648200    2.845200    1.333300
C       0.917400    1.694800    0.601400
H       1.205600    1.312500    1.576700
H      -0.109100    2.694900   -1.726900
C       2.622600    0.301800   -0.240300
C       2.566600   -0.930400   -0.886200
C       3.704300    0.672200    0.555800
C       3.629600   -1.819700   -0.721500
H       1.691000   -1.176000   -1.476800
C       4.758000   -0.232800    0.717900
H       3.726800    1.651400    1.023900
C       4.723400   -1.475800    0.080700
H       3.595500   -2.787800   -1.211600
H       5.607500    0.041500    1.335800
H       5.544200   -2.174500    0.209000

42
INT2, Gibbs free energy at 298K:  -754.780157 a.u.
B      -2.180900   -1.327300   -1.424600
B      -3.160000   -1.964600   -0.060800
B      -3.127800    0.917300    0.114000
B      -3.720500   -0.567000    0.893200
B      -2.302400    0.254800    1.559300
B      -0.864100   -0.624000    0.975600
B      -3.658100   -0.451300   -0.895400
B      -2.179300    0.424000   -1.327100
H      -2.026700   -1.834700   -2.485900
H      -3.792200   -2.964500   -0.175500
H      -3.581200    2.013200    0.161000
H      -4.748900   -0.551600    1.490300
H      -2.218500    0.928400    2.534500
H       0.179300   -0.514400    1.553700
H      -4.628300   -0.382500   -1.577600
H      -1.998100    1.150000   -2.241800
B      -1.383900   -1.980700    0.006500
H      -0.658100   -2.917900   -0.077900
B      -2.316400   -1.523600    1.461500
H      -2.324800   -2.189900    2.445100
C      -1.423200    0.746500    0.165600
C      -0.887200   -0.492500   -0.688200
C      -0.587600    3.026000   -0.837900
H      -1.626500    3.304500   -1.021900
H      -0.018400    3.931400   -0.606900
O       1.416900    0.977400   -0.379900
C      -0.519400    2.051500    0.351400
H      -0.893400    2.538200    1.254300
C       0.831800    1.549200    0.620800
H       1.291400    1.486700    1.604800
H      -0.181600    2.569900   -1.741900
C       2.612700    0.242600   -0.193900
C       2.598500   -1.076400   -0.632400
C       3.729600    0.853100    0.366000
C       3.771000   -1.820200   -0.487000
H       1.681400   -1.483400   -1.043300
C       4.892600    0.089200    0.503200
H       3.698900    1.896200    0.664400
C       4.913000   -1.242600    0.079300
H       3.786000   -2.856100   -0.810500
H       5.780800    0.541200    0.933000
H       5.819100   -1.830000    0.189200

42
TS2, Gibbs free energy at 298K:  -754.760761 a.u.
B       1.936300   -1.937200    0.594900
B       3.699300   -1.648500    0.430700
B       2.457300    0.825200    1.208800
B       4.001400    0.072600    0.788300
B       3.144600    1.040400   -0.423400
B       2.294000   -0.095200   -1.525200
B       2.774900   -0.835300    1.734600
B       1.178800   -0.426000    1.072400
H       1.418900   -2.958900    0.911200
H       4.494100   -2.500400    0.669200
H       2.266600    1.769700    1.900800
H       5.010900    0.467400    1.279500
H       3.396600    2.132800   -0.820300
H       1.986500    0.263400   -2.618500
H       2.900900   -1.100800    2.886900
H       0.158600   -0.308500    1.667900
B       2.643100   -1.727000   -1.001700
H       2.599400   -2.596800   -1.809400
B       3.920200   -0.480300   -0.912000
H       4.857400   -0.482300   -1.643500
C       1.491400    0.625800   -0.207700
C       1.180100   -0.944300   -0.571500
C       0.541100    3.034500    0.059300
H       1.559000    3.404300   -0.069300
H      -0.149400    3.756400   -0.388700
O      -1.485200    0.119300   -0.262900
C       0.425500    1.644900   -0.633500
H       0.600900    1.832200   -1.709900
C      -0.997800    1.258300   -0.590100
H      -1.720600    2.046800   -0.819800
H       0.338700    2.952300    1.128900
C      -2.865400   -0.101200   -0.086700
C      -3.296800   -1.373200   -0.448400
C      -3.708000    0.866300    0.454600
C      -4.651500   -1.671800   -0.298900
H      -2.578900   -2.088800   -0.834100
C      -5.060500    0.545500    0.598400
H      -3.325200    1.823800    0.792700
C      -5.532000   -0.714400    0.217600
H      -5.015900   -2.654300   -0.580300
H      -5.738600    1.276900    1.026300
H      -6.583100   -0.955700    0.338900

42
INT3, Gibbs free energy at 298K:  -754.781571 a.u.
B      -1.222500   -1.964200   -0.508600
B      -2.960900   -2.147700   -0.165800
B      -2.523600    0.516500   -1.177000
B      -3.750500   -0.603000   -0.564600
B      -3.114200    0.651800    0.515800
B      -1.898700   -0.124600    1.578500
B      -2.419900   -1.210300   -1.601500
B      -0.955000   -0.333700   -1.107800
H      -0.445300   -2.808000   -0.812900
H      -3.508700   -3.197700   -0.266500
H      -2.677700    1.421500   -1.924500
H      -4.866900   -0.525000   -0.967100
H      -3.634000    1.657800    0.870300
H      -1.572500    0.374900    2.605900
H      -2.572500   -1.574500   -2.722200
H      -0.034400    0.054000   -1.764100
B      -1.799600   -1.828400    1.157500
H      -1.423000   -2.591500    1.984200
B      -3.384500   -0.991600    1.146900
H      -4.224400   -1.214600    1.956900
C      -1.438100    0.680000    0.147500
C      -0.717700   -0.691100    0.505800
C      -1.202500    3.249100   -0.376800
H      -2.258500    3.360700   -0.128700
H      -0.677800    4.159900   -0.073200
O       1.376000    0.863400    0.654800
C      -0.610100    2.039800    0.350300
H      -0.633600    2.194700    1.435100
C       0.763700    1.755600   -0.060200
H       1.205500    2.091100   -0.996000
H      -1.123000    3.140900   -1.461500
C       2.587000    0.259800    0.250500
C       3.440000   -0.095300    1.290000
C       2.880100    0.006900   -1.085900
C       4.654100   -0.704500    0.972300
H       3.144700    0.101000    2.314700
C       4.100400   -0.605100   -1.384800
H       2.167600    0.233800   -1.869700
C       4.987100   -0.955900   -0.363300
H       5.335400   -0.987100    1.768200
H       4.345100   -0.822300   -2.419700
H       5.929600   -1.436100   -0.606000

42
5q', Gibbs free energy at 298K:  -754.871667 a.u.
B       0.818400   -1.395000    0.899600
B       2.385000   -2.176800    0.542700
B       2.912500    0.633900    1.069000
B       3.674800   -0.923600    0.644800
B       3.374200    0.295300   -0.623400
B       1.940700   -0.255600   -1.501300
B       2.303900   -0.902600    1.796100
B       1.180100    0.303000    1.258300
H      -0.160100   -1.872200    1.360400
H       2.579000   -3.312900    0.824800
H       3.385600    1.549500    1.651300
H       4.777800   -1.181500    0.998100
H       4.155600    0.985900   -1.184400
H       1.655700    0.126100   -2.583400
H       2.420400   -1.120600    2.956300
H       0.438000    0.994300    1.853400
B       1.285200   -1.733500   -0.789200
H       0.615400   -2.436700   -1.467500
B       3.058900   -1.456100   -0.948900
H       3.709800   -2.060400   -1.735400
C       1.839400    0.917500   -0.221200
C       0.685000   -0.204700   -0.316200
C       0.581700    3.229400    0.081200
H       1.498500    3.821900    0.160900
H      -0.185000    3.842800   -0.400600
O      -1.386400    1.212600   -0.039500
C       0.848000    1.991300   -0.761500
H       1.152300    2.297800   -1.764800
C      -0.294300    0.894300   -0.851400
H      -0.618000    0.686200   -1.876500
H       0.233900    2.983000    1.084100
C      -2.482600    0.372200   -0.041300
C      -2.515500   -0.871700   -0.678800
C      -3.596600    0.841400    0.664100
C      -3.684000   -1.640000   -0.611000
H      -1.653200   -1.260400   -1.206400
C      -4.750100    0.063100    0.725200
H      -3.536900    1.809000    1.151400
C      -4.801900   -1.182100    0.085900
H      -3.706300   -2.607400   -1.104000
H      -5.612700    0.430600    1.273100
H      -5.702000   -1.786500    0.135600

42
5q, Gibbs free energy at 298K:  -754.872726 a.u.
B       1.210900   -1.458500    1.125300
B       2.316100   -2.303800    0.014700
B       3.346800    0.389900    0.393700
B       3.635900   -1.165000   -0.440900
B       2.915200    0.200200   -1.330800
B       1.179200   -0.140800   -1.446500
B       2.988400   -1.174100    1.227900
B       1.889900    0.156900    1.368500
H       0.518900   -1.910200    1.974000
H       2.487600   -3.475100    0.097200
H       4.139000    1.201900    0.732500
H       4.737200   -1.537900   -0.677500
H       3.414900    0.890100   -2.153400
H       0.467100    0.374700   -2.231400
H       3.613600   -1.524100    2.173300
H       1.598900    0.835100    2.289300
B       0.770400   -1.638500   -0.594600
H      -0.213500   -2.215600   -0.905400
B       2.280100   -1.472500   -1.568800
H       2.408200   -2.034400   -2.605600
C       1.834000    0.884800   -0.204800
C       0.652100   -0.133300    0.200200
C       1.182200    3.269800    0.755700
H       2.041500    3.807100    0.342400
H       0.333500    3.960500    0.787700
C       0.835900    2.078500   -0.123600
H       0.591200    2.419300   -1.131700
C      -0.300700    1.102000    0.362600
H       1.424700    2.974300    1.778700
H      -0.586300    1.252500    1.409300
O      -1.416800    1.168600   -0.477500
C      -2.525800    0.402800   -0.173700
C      -3.656100    0.648800   -0.961600
C      -2.555900   -0.568600    0.831500
C      -4.822600   -0.078700   -0.737400
H      -3.598300    1.406500   -1.736000
C      -3.737100   -1.289100    1.045900
H      -1.682900   -0.787300    1.434200
C      -4.871000   -1.051400    0.269200
H      -5.697700    0.115200   -1.350500
H      -3.757400   -2.045800    1.824500
H      -5.781000   -1.617300    0.441000



