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Buen titulo… Suspenso!

Buen titulo… Suspenso!. ********************************************* Gaussian 03: x86-Win32-G03RevB.03 4-May-2003 19-Jun-2004 ********************************************* %Chk=vinylideneTSNew.chk Default route: MaxDisk=2000MB ------------------------------

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Buen titulo… Suspenso!

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  1. Buen titulo… Suspenso!

  2. ********************************************* Gaussian 03: x86-Win32-G03RevB.03 4-May-2003 19-Jun-2004 ********************************************* %Chk=vinylideneTSNew.chk Default route: MaxDisk=2000MB ------------------------------ # B3LYP/6-31G(d) Opt=QST2 Freq

  3. VinylideneTS, see JACS 114, 6133 (1992) --------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0 0.94952 0.01413 0.00488 C 0 -0.38734 0.00424 0.00429 H 0 -0.9518 0.94833 -0.00459 H 0 -0.93906 -0.9474 0.00487 ------- Product ------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0 0.60596 0.00449 0.00026 C 0 -0.60599 -0.00449 -0.00028 H 0 1.69591 0.01254 0.00073 H 0 -1.69592 -0.01254 -0.00075

  4. Item Value Threshold Converged? Maximum Force 0.000118 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.000888 0.001800 YES RMS Displacement 0.000591 0.001200 YES Predicted change in Energy=-1.730740D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2565 1.3369 1.212 -DE/DX = -0.0001 ! ! R2 R(2,3) 1.3788 1.1 2.302 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0753 1.1 1.09 -DE/DX = 0.0 ! ! R4 R(1,3) 1.2133 2.1185 1.09 -DE/DX = 0.0001 ! ! A1 A(1,2,3) 54.5906 120.4497 0.0003 -DE/DX = 0.0 ! ! A2 A(1,2,4) 178.4698 120.5266 179.9993 -DE/DX = -0.0001 ! ! A3 A(3,2,4) 126.9396 119.0221 179.9996 -DE/DX = 0.0001

  5. MUD THROWN IS GROUND LOST -- FROM A TEA BAG Job cpu time: 0 days 0 hours 3 minutes 18.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Sat Jun 19 09:42:05 2004. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------------ #N Geom=AllCheck Guess=Read SCRF=Check GenChk RB3LYP/6-31G(d) Freq

  6. ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 0.6422340 0.8173257 6.6127177 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -950.1304 575.8599 922.3294 Red. masses -- 1.1418 1.3226 1.2867 Frc consts -- 0.6073 0.2584 0.6449 IR Inten -- 11.1364 81.4855 29.6095 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.07 0.00 0.00 0.00 0.07 0.01 -0.07 0.00 2 6 -0.03 0.07 0.00 0.00 0.00 -0.15 -0.01 0.14 0.00 3 1 0.99 -0.07 0.00 0.00 0.00 0.03 -0.09 0.07 0.00 4 1 -0.03 0.06 0.00 0.00 0.00 0.99 0.03 -0.98 0.00

  7. Vibrational temperatures: 828.53 1327.02 2682.94 3604.69 4880.73 (Kelvin) Zero-point correction= 0.021097 (Hartree/Particle) Thermal correction to Energy= 0.024154 Thermal correction to Enthalpy= 0.025098 Thermal correction to Gibbs Free Energy= -0.000183 Sum of electronic and zero-point Energies= -77.228219 Sum of electronic and thermal Energies= -77.225162 Sum of electronic and thermal Enthalpies= -77.224218 Sum of electronic and thermal Free Energies= -77.249499 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 15.157 7.537 53.208 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 35.704 Rotational 0.889 2.981 16.881 Vibrational 13.380 1.575 0.623 Vibration 1 0.932 1.083 0.493

  8. REPARTEE - WHAT YOU THINK OF AFTER YOU BECOME A DEPARTEE. Job cpu time: 0 days 0 hours 0 minutes 39.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Sat Jun 19 09:42:44 2004. Entering Link 1 = D:\G03W\l1.exe PID= 2264.

  9. Gaussian 03: x86-Win32-G03RevB.03 4-May-2003 19-Jun-2004 ********************************************* %Chk=vinylideneTSNew.chk Default route: MaxDisk=2000MB -------------------------------------------------- # B3LYP/6-31G(d) IRC=RCFC Geom=AllCheck Guess=Read

  10. Summary of reaction path following: (Int. Coord: Angstroms, and Degrees) ---------------------------------------------------------------------- ENERGY RX.COORD X1 Y1 Z1 1 -77.25204 -0.59869 0.61178 0.45180 0.02757 2 -77.25157 -0.49896 0.60683 0.45325 0.02682 3 -77.25103 -0.39919 0.60194 0.45425 0.02613 4 -77.25045 -0.29930 0.59734 0.45515 0.02549 5 -77.24990 -0.19932 0.59283 0.45572 0.02489 6 -77.24949 -0.09932 0.58855 0.45617 0.02432 7 -77.24932 0.00000 0.58424 0.45654 0.02376 8 -77.24952 0.09951 0.57990 0.45679 0.02322 9 -77.25014 0.19950 0.57592 0.45692 0.02273 10 -77.25118 0.29949 0.57185 0.45714 0.02222 11 -77.25267 0.39949 0.56776 0.45734 0.02171 12 -77.25456 0.49948 0.56362 0.45753 0.02119 13 -77.25683 0.59947 0.55943 0.45773 0.02067

  11. SOME PEOPLE TRY TO PULL THE WOOL OVER YOUR EYES USING THE WRONG YARN. Job cpu time: 0 days 0 hours 4 minutes 47.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 12 Scr= 1 Normal termination of Gaussian 03 at Sat Jun 19 09:47:31 2004.

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