B3LYP-6-311++(3df, 3pd) TS1

1. B3LYP-6-311++(3df, 3pd) TS1 • Harmonic frequencies (cm**-1), IR intensities (KM/Mole), • Raman scattering activities (A**4/AMU), Raman depolarization ratios, • reduced masses (AMU), force constants (mDyne/A) and normal coordinates: • 1 2 3 • A' ?A ?A • Frequencies -- 388.9798 604.2512 638.4134 • Red. masses -- 15.1462 14.7858 14.3034 • Frc consts -- 1.3502 3.1808 3.4347 • IR Inten -- 8.2292 7.6792 9.8419 • Raman Activ -- 0.0000 0.0000 0.0000 • Depolar -- 0.0000 0.0000 0.0000 • Atom AN X Y Z X Y Z X Y Z • 1 8 0.04 0.39 0.00 0.44 0.18 0.00 0.00 0.00 0.35 • 2 7 -0.05 0.35 0.00 -0.36 -0.35 0.00 0.00 0.00 -0.88 • 3 7 -0.49 -0.25 0.00 0.00 0.60 0.00 0.00 0.00 0.29 • 4 8 0.44 -0.48 0.00 -0.12 -0.40 0.00 0.00 0.00 0.16 • 4 5 6 • A' A' A' • Frequencies -- 929.4874 1230.4234 1890.9658 • Red. masses -- 14.9844 14.8798 14.3105 • Frc consts -- 7.6274 13.2726 30.1490 • IR Inten -- 61.7608 25.8007 415.7724 • Raman Activ -- 0.0000 0.0000 0.0000 • Depolar -- 0.0000 0.0000 0.0000 • Atom AN X Y Z X Y Z X Y Z • 1 8 -0.16 -0.03 0.00 -0.33 0.56 0.00 -0.22 0.32 0.00 • 2 7 0.51 0.42 0.00 -0.22 -0.20 0.00 0.59 -0.59 0.00 • 3 7 0.20 0.19 0.00 0.62 -0.28 0.00 -0.35 0.15 0.00 • 4 8 -0.46 -0.51 0.00 -0.02 -0.14 0.00 0.01 0.07 0.00 • HF=-25 9.8067261 -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ------------------------ ------------------------- ! Name Definition Value Derivative Info. ! ----------------------------------------------------------------------------- ! R1 R(1,2) 1.1823 -DE/DX = 0. ! ! R2 R(2,3) 1.2276 -DE/DX = -0.0001 ! ! R3 R(2,4) 1.3866 -DE/DX = 0.0002 ! ! R4 R(3,4) 1.6584 -DE/DX = -0.0001 ! ! A1 A(1,2,3) 148.0073 -DE/DX = 0.0001 ! ! A2 A(1,2,4) 133.5021 -DE/DX = 0. ! -----------------------------------------------------------------------------

2. B3LYP-6-311++(3df, 3pd) TS2 • Harmonic frequencies (cm**-1), IR intensities (KM/Mole), • Raman scattering activities (A**4/AMU), Raman depolarization ratios, • reduced masses (AMU), force constants (mDyne/A) and normal coordinates: • 1 2 3 • B2 B1 B2 • Frequencies -- -386.7827 504.4283 598.6937 • Red. masses -- 15.4095 14.1362 14.3349 • Frc consts -- 1.3582 2.1193 3.0273 • IR Inten -- 60.1381 4.8221 25.1473 • Raman Activ -- 0.0000 0.0000 0.0000 • Depolar -- 0.0000 0.0000 0.0000 • Atom AN X Y Z X Y Z X Y Z • 1 7 0.00 0.12 0.00 0.44 0.00 0.00 0.00 0.58 0.00 • 2 7 0.00 0.53 0.00 -0.86 0.00 0.00 0.00 -0.71 0.00 • 3 8 0.00 -0.29 0.52 0.18 0.00 0.00 0.00 0.06 0.28 • 4 8 0.00 -0.29 -0.52 0.18 0.00 0.00 0.00 0.06 -0.28 • 4 5 6 • A1 A1 A1 • Frequencies -- 766.2403 954.1345 2092.6428 • Red. masses -- 15.1004 15.7295 14.0064 • Frc consts -- 5.2236 8.4369 36.1381 • IR Inten -- 41.9178 42.4289 250.3621 • Raman Activ -- 0.0000 0.0000 0.0000 • Depolar -- 0.0000 0.0000 0.0000 • Atom AN X Y Z X Y Z X Y Z • 1 7 0.00 0.00 0.51 0.00 0.00 0.28 0.00 0.00 0.67 • 2 7 0.00 0.00 0.43 0.00 0.00 0.24 0.00 0.00 -0.74 • 3 8 0.00 -0.32 -0.41 0.00 0.62 -0.23 0.00 0.00 0.03 • 4 8 0.00 0.32 -0.41 0.00 -0.62 -0.23 0.00 0.00 0.03 • HF=-259.7619711 ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ------------------------ ------------------------- ! Name Definition Value Derivative Info. ! ----------------------------------------------------------------------------- ! R1 R(1,2) 1.1303 -DE/DX = 0.0003 ! ! R2 R(2,3) 1.4235 -DE/DX = -0.0002 ! ! R3 R(2,4) 1.4235 -DE/DX = -0.0002 ! ! R4 R(3,4) 1.5475 -DE/DX = -0.0001 ! ! A1 A(1,2,3) 147.074 -DE/DX = 0. ! ! A2 A(1,2,4) 147.074 -DE/DX = 0. ! -----------------------------------------------------------------------------