------------------------------------------------------------------------------ hnc ------------------------------------------------------------------------------ REFERENCE CONFIGURATION: 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 2.158100000000000 0.0000000000000000E+00 0.0000000000000000E+00 0.9936000000000000 0.0000000000000000E+00 0.0000000000000000E+00 C-H bondlength = 2.1581 Angstroms C-N bondlength = 1.1645 Angstroms H-N bondlength = 0.9936 Angstroms ENERGY FOR INPUT GEOMETRY = -13.106461 eV ------------------------------------------------------------------------------ *** subroutine nmode: ** NORMAL MODES AND VIBRATIONAL FREQUENCIES, CM-1 ** 1 2 3 4 5 FREQUENCIES: 6.9 6.9 0.0 0.0 0.0 Hx: 0.0000000 0.0000000 0.1923590 0.0000013 0.0000000 Hy: 0.0245468 -0.4431779 0.0000001 -0.0102978 0.1918578 Hz: -0.4431779 -0.0245468 -0.0000013 0.1918578 0.0102978 Cx: 0.0000000 0.0000000 0.1923585 0.0000013 0.0000000 Cy: -0.0113771 0.2054069 0.0000001 -0.0103154 0.1921854 Cz: 0.2054069 0.0113771 -0.0000013 0.1921854 0.0103154 Nx: 0.0000000 0.0000000 0.1923587 0.0000013 0.0000000 Ny: 0.0080003 -0.1444405 0.0000001 -0.0103060 0.1920097 Nz: -0.1444405 -0.0080003 -0.0000013 0.1920097 0.0103060 6 7 8 9 FREQUENCIES: 493.8 493.8 2060.3 3795.8 Hx: 0.0000000 0.0000000 -0.2596608 0.9422341 Hy: -0.1386845 0.8596934 0.0000000 0.0000000 Hz: 0.8596934 0.1386845 0.0000000 0.0000000 Cx: 0.0000000 0.0000000 0.2141593 0.0197476 Cy: -0.0099367 0.0615970 0.0000000 0.0000000 Cz: 0.0615970 0.0099367 0.0000000 0.0000000 Nx: 0.0000000 0.0000000 -0.1649640 -0.0847312 Ny: 0.0184998 -0.1146784 0.0000000 0.0000000 Nz: -0.1146784 -0.0184998 0.0000000 0.0000000 ------------------------------------------------------------------------------ *** subroutine bval: ** NON-INFINITE ROTATIONAL CONSTANTS FOR INPUT CONFIGURATION, CM-1 ** 1.526530 1.526530 ------------------------------------------------------------------------------ random seed for initial conditions: 20 ------------------------------------------------------------------------------ *** subroutine init: trajectory initial conditions eintst = total internal energy= 2.5000 eV *** TRAJECTORY CALCULATIONS *** Total number of trajectories run = 100 Timestep = 0.000102 ps Maximum number of timesteps per trajectory = 20000 Maximum time per trajectory = 2.036101 ps Trajectories analysed every 100 timesteps ------------------------------------------------------------------------------ **** Trajectory output information **** Trajectory statistics: Averages after trajectory completion ------------------------------------------------------------------------------ < k.e.> -10.60642 0.3095247E-04 1.446116 -12.05254 ------------------------------------------------------------------------------ Reaction Probability: ------------------------------------------------------------------------------ ntraj nbad nreact Reaction Prob. Standard Error 100 0 92 0.9200000 0.2712932E-01 ------------------------------------------------------------------------------ Distribution of times for reaction: ------------------------------------------------------------------------------ Time (ps), fract. trajectories unreacted: 0.0000 1.0000 0.0500 0.5900 0.1000 0.4100 0.1500 0.3100 0.2000 0.2800 0.2500 0.2400 0.3000 0.2100 0.3500 0.2000 0.4000 0.1900 0.4500 0.1900 0.5000 0.1700 0.5500 0.1700 0.6000 0.1400 0.6500 0.1200 0.7000 0.1100 0.7500 0.1000 0.8000 0.1000 0.8500 0.1000 0.9000 0.1000 0.9500 0.1000 1.0000 0.1000 1.0500 0.1000 1.1000 0.1000 1.1500 0.0900 1.2000 0.0900 1.2500 0.0900 1.3000 0.0900 1.3500 0.0900 1.4000 0.0900 1.4500 0.0900 1.5000 0.0900 1.5500 0.0900 1.6000 0.0900 1.6500 0.0800 1.7000 0.0800 1.7500 0.0800 1.8000 0.0800 1.8500 0.0800 1.9000 0.0800 1.9500 0.0800 2.0000 0.0800 ------------------------------------------------------------------------------