Starting date and time: Wed Jul 17 11:14:04 CEST 2019 Calculation run on nodes/processors: *** SPO-DVR program version 5.16 (Compiled using IFORT for X86 on Jul 5 2019 at 10:16:08) run on 20190717 at 111404.133 *** * Using the new style input format... * OpenMP enabled ... * MPI disabled ... * NAG calls disabled ... * FFTW library will be used for FFTs ... * Estimate FFTW plans will be used for FFTs ... * Generic code will be used for diagonalizations ... * Extra check calls enabled ... * The internal timers of module Timers are not used ... * The FFT over R is performed using a single call ... * Full potential energy operation optimization has been enabled... * Potential energy multiplication optimization has been disabled... * Kinetic energy multiplication optimization has been disabled ... * Optimization of the kinetic energy operator routine in Z on the scattering grid has been disabled ... * Setting up global data... * Calculated machines precision: 0.55511151E-16 * Using a maximum number of 32 threads in this run. * Setting up global data... * Preparing module inputfields for reading the input file ... * Trying to read input file "DVR.inp" ... * Input file read OK ... *** THE INPUT PARAMETERS SETUP INTERNALLY BY THE PROGRAM *** * The surface lattice constant in X (bohr): 0.48638932E+01 * The surface lattice constant in Y (bohr): 0.48638932E+01 * The asymptotic value in Z (bohr): 0.15117808E+02 * The cutoff value in r (bohr): 0.10000000E+04 * The unit cell skewing angle (degrees): 0.60000000E+02 * The unit cell point group: C3v NOTE: If the potential switching option is used to switch the potential faster to the gas phase, the Z-value at which the potential first reaches the gas phase, is the new asymptotic Z-value. *** THE INPUT READ *** * Title: v0j2mj0-0.15eV-0.55eV * SystemID: CRPlibrary * NewCalc: T * Z degree of freedom: T * R degree of freedom: T * X degree of freedom: T * Y degree of freedom: T * Theta degree of freedom: T * Phi degree of freedom: T * Mass of atom 1 (amu): 0.10078000E+01 * Mass of atom 2 (amu): 0.10078000E+01 * Homo-nuclear molecule: T * Number of points on the scattering grid in Z: 198 * Step size of the scattering Z (bohr): 0.10000000E+00 * Starting point of the scattering in Z (bohr): -0.10000000E+01 * Number of points on the specular grid in Z: 252 * Number of points on the scattering grid in r: 56 * Step size of the scattering r (bohr): 0.15000000E+00 * Starting point of the scattering in r (bohr): 0.80000000E+00 * Specular grid in r is identical to the scattering grid in r. * Number of points on the scattering grid in X: 20 * Number of points on the scattering grid in Y: 20 * Maximum J value in grid representation.: 26 * Maximum Mj value in grid representation.: 26 * The projection operator scheme used: using two grids all the way * Propagation method used: Split operator * Calculation starts at (aut): 0.00000000E+00 * Calculation ends at (aut): 0.20000000E+05 * Time step used in the propagation (aut): 0.20000000E+01 * Number of time steps taken: 10000 * Only performing a fine analysis: F * Also performing a fine analysis: T * Wave function analysed every (aut): 0.50000000E+02 * Averages printed every (aut): 0.50000000E+02 * Initially using a dynamical specular analysis surface: T * Wave function analysed at (bohr): 0.15200000E+02 * Maximum J analysed: determined by the program (see info Analysis) * Maximum V analysed: determined by the program (see info Analysis) * Maximum diffraction order analysed: determined by the program (see info Analysis) * Number of energies that are on-the-fly analysed: 8 * Lowest energy of the initial wave packet: 0.15000000E+00 * Highest energy of the initial wave packet: 0.55000000E+00 * Average position of the initial wave packet: 0.17400000E+02 * Initial rotational quantum number J: 2 * Initial rotational quantum number Mj: 0 * Initial rotational quantum number V: 0 * Only computing the potential: F * Imposing a minimum value on the potential: F * Imposing a maximum value on the potential: T * Maximum value imposed on the potential: 0.10000000E+02 * Using symmetry in setting up the potential: F * Potential mixing alfa value: 0.00000000E+00 * Using a quadratic optical potential on the scattering grid in Z: * Optical potential in Z start at (bohr): 0.15200000E+02 * Optical potential in Z ends at (bohr): 0.18700000E+02 * Optical potential in Z absorbs optimally for (eV): 0.10000000E+00 * Using a quadratic optical potential on the scattering grid in r: * Optical potential in r start at (bohr): 0.45500000E+01 * Optical potential in r ends at (bohr): 0.90500000E+01 * Optical potential in r absorbs optimally for (eV): 0.10000000E+00 * Using a quadratic optical potential on the specular grid in Z: * Optical potential in Z start at (bohr): 0.19800000E+02 * Optical potential in Z ends at (bohr): 0.24100000E+02 * Optical potential in Z specular absorbs optimally for (eV 0.80000000E-01 * Initial energy parallel to the surface (eV): 0.00000000E+00 * Azimuthal angle of the incident molecule (degrees): 0.00000000E+00 * Using a switching function for the potential in Z: F * Switching function starts at (bohr): 0.65000000E+01 * Switching function ends at (bohr): 0.70000000E+01 * S-matrix elements written to file 3: T * Rot-vib-diff resolved probs written to file 25: T * Rot-diff resolved probs written to file 10: T * Dumping debug information to file: F * Dumping full S-matrix to file fil10: F * Tolerance for transferring the wavefunction (nproj = 2): 0.10000000E-08 * Validating the input... * Processing the input... *** THE INPUT FOR ROTATIONAL DEGREES OF FREEDOM *** * J in: 2 * Mj in: 0 * Maximum J value in grid rep.: 26 * HomeNuclear: T * A general MjIn independant grid will be used ... *** CONTINUING SETUP I *** * Setting up the FFT module ... * Setting up legendre module with JMax + 1 = 27 ... * Setting up the angular grid module with JMax = 26 ... * The nearest size allowed by FFT routines ( 56 ) for phi grid will be used ... * Setting up the angular grid and basis functions... *** THE GRID PARAMETERS *** * Number of phi's : 56 * Delta value in phi coordinate : 0.112199737628207 * Number of theta's : 14 * JMax in basis set : 26 * JMin in basis set : 0 * Delta J in basis set : 2 * Grid has been set up for JIn = 2 , MjIn = 0 ... *** CONTINUING SETUP II *** * Setting up the angular DVR/FBR transform module and the transformation matric es ... *** SETUP DONE *** ******************************************************************************** INFO FROM MISCELLANEOUS SETUP ******************************************************************************** grid interval size in kz dir. (scat. grid) = 0.317333 grid interval size in kz dir. (spec. grid) = 0.249333 initial momentum in z direction = 9.275865 grid interval size in kr dir. = 0.747998 grid interval size in kx dir. = 1.491644 initial momentum in reciprocal x direction = 0.000000 grid interval size in ky dir. = 1.491644 initial momentum in reciprocal y direction = 0.000000 For backward compatibility: nmoder = 4 asymptotic analysis at z = 15.200000 No flux analysis performed. nzpot = 162 optical potential in z scat.grid: nzchsp = 163 z(nzchsp)= 15.200000 optical potential in z scat.grid: nzchmx = 198 z(nzchmx)= 18.700000 optical potential in z spec.grid: nschsp = 209 z(nschsp)= 19.800000 optical potential in z spec.grid: nschmx = 252 z(nschmx)= 24.100000 optical potential in r scat.grid: nrchsp = 26 r(nrchsp)= 4.550000 optical potential in r scat.grid: nrchmx = 56 r(nrchmx)= 9.050000 max kinetic energy in r (ev) = 6.497306 with current time interval in the analysis the max total energy for which results can be obtained (eV) = 1.709743 zero of etot is energy lowest h2 state the 95% confidence interval defined by alfwv and enrgy: ectmin (ev) = 0.150000 ectmax (ev) = 0.550000 Total time for potential initialisation = 0.31948090E-04 secs * Grids are setup! * 5-Mode arrays are allocated! * 4-Mode arrays are allocated! ******************************************************************************** INFO FROM SETTING UP THE INTERACTION POTENTIAL ******************************************************************************** * Setting up the Cu111_B86SRP68-DF2_Z8A_C3v PES... Number of points in Z for which the potential is calculated = 162 Number of points in r for which the potential is calculated = 56 Number of points in x for which the potential is calculated = 20 Number of points in y for which the potential is calculated = 20 Number of points in theta for which the potential is calculated = 14 Number of points in phi for which the potential is calculated = 56 iz = 1 iz = 2 iz = 3 iz = 4 iz = 5 iz = 6 iz = 7 iz = 8 iz = 9 iz = 10 iz = 11 iz = 12 iz = 13 iz = 14 iz = 15 iz = 16 iz = 17 iz = 18 iz = 19 iz = 20 iz = 21 iz = 22 iz = 23 iz = 24 iz = 25 iz = 26 iz = 27 iz = 28 iz = 29 iz = 30 iz = 31 iz = 32 iz = 33 iz = 34 iz = 35 iz = 36 iz = 37 iz = 38 iz = 39 iz = 40 iz = 41 iz = 42 iz = 43 iz = 44 iz = 45 iz = 46 iz = 47 iz = 48 iz = 49 iz = 50 iz = 51 iz = 52 iz = 53 iz = 54 iz = 55 iz = 56 iz = 57 iz = 58 iz = 59 iz = 60 iz = 61 iz = 62 iz = 63 iz = 64 iz = 65 iz = 66 iz = 67 iz = 68 iz = 69 iz = 70 iz = 71 iz = 72 iz = 73 iz = 74 iz = 75 iz = 76 iz = 77 iz = 78 iz = 79 iz = 80 iz = 81 iz = 82 iz = 83 iz = 84 iz = 85 iz = 86 iz = 87 iz = 88 iz = 89 iz = 90 iz = 91 iz = 92 iz = 93 iz = 94 iz = 95 iz = 96 iz = 97 iz = 98 iz = 99 iz = 100 iz = 101 iz = 102 iz = 103 iz = 104 iz = 105 iz = 106 iz = 107 iz = 108 iz = 109 iz = 110 iz = 111 iz = 112 iz = 113 iz = 114 iz = 115 iz = 116 iz = 117 iz = 118 iz = 119 iz = 120 iz = 121 iz = 122 iz = 123 iz = 124 iz = 125 iz = 126 iz = 127 iz = 128 iz = 129 iz = 130 iz = 131 iz = 132 iz = 133 iz = 134 iz = 135 iz = 136 iz = 137 iz = 138 iz = 139 iz = 140 iz = 141 iz = 142 iz = 146 iz = 150 iz = 154 iz = 144 iz = 158 iz = 145 iz = 148 iz = 143 iz = 162 iz = 149 iz = 152 iz = 153 iz = 156 iz = 157 iz = 160 iz = 161 iz = 147 iz = 151 iz = 155 iz = 159 Saving Cu111_B86SRP68-DF2_Z8A_C3v PES into file : ./Cu111_B86SRP68-DF2_Z8A_C3v_162_-1.000_0.100_56_0.800_0.150_20_20_4.864_26_26. pes WARNING in routine SetupThePES in module Potential: vdvr contains more indices than can be represented by a four byte integer. Therefore the result of the inquiry 'SIZE(vdvr)' will be wrong! Program continues with dirty trick fix. Beware! * Imposing a maximum on the potential; vmax (eV) = 0.10000000E+02 Total time setting up the potential = 0.18183362E+04 secs ******************************************************************************** INFO FROM SETTING UP THE ROVIBARIONAL ASYMPTOTIC POTENTIAL ******************************************************************************** The gas phase vibrational potential for Z = 15.1178079086314 r(Bohr) V(eV) --------------------------------------------- 0.800000000000000 -0.614313158203822 0.950000000000000 -3.19102266083849 1.10000000000000 -4.45136825777271 1.25000000000000 -4.99984753548742 1.40000000000000 -5.15222895836725 1.55000000000000 -5.07205461356338 1.70000000000000 -4.85412985260776 1.85000000000000 -4.55365640658986 2.00000000000000 -4.20965954065202 2.15000000000000 -3.84476515750003 2.30000000000000 -3.47295832873381 2.45000000000000 -3.10772368458484 2.60000000000000 -2.75591917705669 2.75000000000000 -2.41910500293411 2.90000000000000 -2.09869395800417 3.05000000000000 -1.79612193194245 3.20000000000000 -1.51285210467923 3.35000000000000 -1.25033926714185 3.50000000000000 -1.00917613430596 3.65000000000000 -0.788439939242043 3.80000000000000 -0.587054085255137 3.95000000000000 -0.403941975650272 4.10000000000000 -0.238027013732485 4.25000000000000 -8.823260280680591E-002 4.40000000000000 -8.846257060213248E-013 4.55000000000000 -8.846257060213248E-013 4.70000000000000 -8.846257060213248E-013 4.85000000000000 -8.846257060213248E-013 5.00000000000000 -8.846257060213248E-013 5.15000000000000 -8.846257060213248E-013 5.30000000000000 -8.846257060213248E-013 5.45000000000000 -8.846257060213248E-013 5.60000000000000 -8.846257060213248E-013 5.75000000000000 -8.846257060213248E-013 5.90000000000000 -8.846257060213248E-013 6.05000000000000 -8.846257060213248E-013 6.20000000000000 -8.846257060213248E-013 6.35000000000000 -8.846257060213248E-013 6.50000000000000 -8.846257060213248E-013 6.65000000000000 -8.846257060213248E-013 6.80000000000000 -8.846257060213248E-013 6.95000000000000 -8.846257060213248E-013 7.10000000000000 -8.846257060213248E-013 7.25000000000000 -8.846257060213248E-013 7.40000000000000 -8.846257060213248E-013 7.55000000000000 -8.846257060213248E-013 7.70000000000000 -8.846257060213248E-013 7.85000000000000 -8.846257060213248E-013 8.00000000000000 -8.846257060213248E-013 8.15000000000000 -8.846257060213248E-013 8.30000000000000 -8.846257060213248E-013 8.45000000000000 -8.846257060213248E-013 8.60000000000000 -8.846257060213248E-013 8.75000000000000 -8.846257060213248E-013 8.90000000000000 -8.846257060213248E-013 9.05000000000000 -8.846257060213248E-013 * Imposing a maximum on the potential; vmax (eV) = 0.10000000E+02 ******************************************************************************** INFO FROM SETTING UP THE ASYMPTOTIC ROVIBRATIONAL STATES ******************************************************************************** asymptotic molecular vibrational wave functions v j e(ev) erel(ev) psi(1) psi(nr) norm 0 0 -4.886560 -0.043284 0.1108407D-01 0.6766701D-03 1.0000000 1.4592222 0 1 -4.872088 -0.028812 0.1074900D-01 0.6544072D-03 1.0000000 1.4614064 0 2 -4.843277 0.000000 0.1010829D-01 0.6120063D-03 1.0000000 1.4657641 0 3 -4.800385 0.042892 0.9216637D-02 0.5533927D-03 1.0000000 1.4722741 0 4 -4.743793 0.099483 0.8146544D-02 0.4837088D-03 1.0000000 1.4809057 0 5 -4.673990 0.169286 0.6978806D-02 0.4085885D-03 1.0000000 1.4916191 0 6 -4.591560 0.251716 0.5792699D-02 0.3334277D-03 1.0000000 1.5043673 0 7 -4.497167 0.346109 0.4657444D-02 0.2627771D-03 1.0000000 1.5190968 0 8 -4.391538 0.451739 0.3626184D-02 0.1999469D-03 1.0000000 1.5357497 0 9 -4.275447 0.567830 0.2733089D-02 0.1468600D-03 1.0000000 1.5542650 0 10 -4.149699 0.693578 0.1993548D-02 0.1041307D-03 1.0000000 1.5745804 0 11 -4.015115 0.828161 0.1406814D-02 0.7131162D-04 1.0000000 1.5966338 0 12 -3.872520 0.970756 0.9601839D-03 0.4722808D-04 1.0000000 1.6203649 0 13 -3.722731 1.120546 0.6336524D-03 0.3032238D-04 1.0000000 1.6457168 0 14 -3.566546 1.276731 0.4042006D-03 0.1895074D-04 1.0000000 1.6726370 0 15 -3.404739 1.438537 0.2491495D-03 0.1159880D-04 1.0000000 1.7010784 0 16 -3.238056 1.605220 0.1483557D-03 0.7007247D-05 1.0000000 1.7310003 0 17 -3.067207 1.776069 0.8530722D-04 0.4216678D-05 1.0000000 1.7623681 0 18 -2.892866 1.950411 0.4735220D-04 0.2552000D-05 1.0000000 1.7951540 0 19 -2.715668 2.127608 0.2535977D-04 0.1570764D-05 1.0000000 1.8293366 0 20 -2.536212 2.307065 0.1309290D-04 0.9984743D-06 1.0000000 1.8649010 0 21 -2.355055 2.488221 0.6506324D-05 0.6687072D-06 1.0000000 1.9018391 0 22 -2.172720 2.670556 0.3103067D-05 0.4784094D-06 1.0000000 1.9401511 0 23 -1.989692 2.853584 0.1413474D-05 0.3609022D-06 1.0000000 1.9798469 0 24 -1.806422 3.036854 0.6108915D-06 0.2730916D-06 1.0000000 2.0209484 0 25 -1.623330 3.219946 0.2496658D-06 0.1905184D-06 1.0000000 2.0634922 0 26 -1.440808 3.402469 0.9869287D-07 0.1043847D-06 1.0000000 2.1075305 1 0 -4.377131 0.466146 0.2956956D-01 0.2094185D-02 1.0000000 1.5567653 1 1 -4.363394 0.479883 0.2872491D-01 0.2028557D-02 1.0000000 1.5589873 1 2 -4.336044 0.507232 0.2710458D-01 0.1903183D-02 1.0000000 1.5634221 1 3 -4.295327 0.547950 0.2483768D-01 0.1728998D-02 1.0000000 1.5700508 1 4 -4.241599 0.601677 0.2209741D-01 0.1520482D-02 1.0000000 1.5788466 1 5 -4.175323 0.667953 0.1908004D-01 0.1293749D-02 1.0000000 1.5897747 1 6 -4.097050 0.746226 0.1598258D-01 0.1064561D-02 1.0000000 1.6027943 1 7 -4.007410 0.835867 0.1298220D-01 0.8466080D-03 1.0000000 1.6178591 1 8 -3.907091 0.936186 0.1022065D-01 0.6502907D-03 1.0000000 1.6349192 1 9 -3.796830 1.046447 0.7795213D-02 0.4821432D-03 1.0000000 1.6539220 1 10 -3.677394 1.165882 0.5756893D-02 0.3448852D-03 1.0000000 1.6748131 1 11 -3.549570 1.293707 0.4114855D-02 0.2379758D-03 1.0000000 1.6975372 1 12 -3.414146 1.429131 0.2845305D-02 0.1584757D-03 1.0000000 1.7220385 1 13 -3.271907 1.571370 0.1902477D-02 0.1020129D-03 1.0000000 1.7482614 1 14 -3.123619 1.719658 0.1229541D-02 0.6367986D-04 1.0000000 1.7761507 1 15 -2.970025 1.873251 0.7677620D-03 0.3874540D-04 1.0000000 1.8056544 1 16 -2.811840 2.031437 0.4630331D-03 0.2312868D-04 1.0000000 1.8367256 1 17 -2.649741 2.193535 0.2696261D-03 0.1363161D-04 1.0000000 1.8693275 1 18 -2.484372 2.358904 0.1515515D-03 0.7964809D-05 1.0000000 1.9034382 1 19 -2.316341 2.526936 0.8220347D-04 0.4625799D-05 1.0000000 1.9390543 1 20 -2.146220 2.697057 0.4300803D-04 0.2699686D-05 1.0000000 1.9761940 1 21 -1.974553 2.868724 0.2167862D-04 0.1649070D-05 1.0000000 2.0148935 1 22 -1.801852 3.041424 0.1049672D-04 0.1143608D-05 1.0000000 2.0552011 1 23 -1.628604 3.214673 0.4849161D-05 0.9535120D-06 1.0000000 2.0971646 1 24 -1.455263 3.388014 0.2106913D-05 0.9041519D-06 1.0000000 2.1408178 1 25 -1.282253 3.561024 0.8363547D-06 0.8699011D-06 1.0000000 2.1861690 1 26 -1.109959 3.733317 0.2853172D-06 0.7800547D-06 1.0000000 2.2331972 energy initial v,j state = -4.843277 potential energy = -5.017899 rotational energy = 0.043086 vibrational energy = 0.131536 rovibrational energy = 0.174623 expectation value r = 1.465764 ******************************************************************************** INFO FROM SETTING UP THE DIFFRACTION BASIS ******************************************************************************** 400 diffraction channels in basis (ndftow) * Number of diffraction states analysed, ndifa = 271 * Highest diffraction order, maxord = 19 * Largest number of diffraction states that belong to the same diffraction order, maxnum = 54 ******************************************************************************** INFO FROM SETTING UP THE ROTATION BASIS ******************************************************************************** 378 rotation channels in basis (nrotw) * number of rotational states analysed, nana = 45 * initial rotational state in basis, ichn = 184 ******************************************************************************** INFO FROM SETTING UP THE ROTATION-DIFFRACTION BASIS ******************************************************************************** ***** rotation-diffraction channels in basis (nstatw) * Number of rotation-diffraction analysed, nstata = 12195 * Index of initial rot-dif channel in basis, inchna = 5692 ******************************************************************************** INFO FROM SETTING UP THE OPTICAL POTENTIALS ******************************************************************************** * Optical potential in Z absorbs with coefficient: 0.83111374E-02 * Optical potential in r absorbs with coefficient: 0.93569763E-02 * Optical potential in Z specular absorbs with coefficient: 0.64071284E-02 ******************************************************************************** INFO FROM SETTING UP THE GRID ENERGIES ******************************************************************************** * Maximum diffraction order included on the momentum grid = 0 * Number of diffraction channels included = 0 * Number of diffraction channels excluded = 0 * initial parallel energy (eV) = 0.00000000E+00 ******************************************************************************** INFO FROM SETTING UP THE KINETIC ENERGY OPERATORS ******************************************************************************** ******************************************************************************** INFO FROM SETTING UP THE WAVE FUNCTION ******************************************************************************** * Norm initial wave packet (Z,r) = 0.10000000E+01 * Absolute value of the wave function in momentum space: - at k = 0 0.20426229E-04 - at the end/beginning of the grid 0.20158188E-14 - maximum value = 0.52335254E+00 * Grid point boundaries between which initial wave packet must be located: - Low boundary (asymptotic value of Z), iLow = 163 - High boundary (start of opt. pot on spec. grid), iHigh = 208 * Norm of the initial wave packet between iLow and iHigh = 0.10000000E+01 ******************************************************************************** INFO FROM SETTING UP THE ANALYSIS ******************************************************************************** * Tolerance for fixing the dynamical analysis surface on the specular grid = 0.10000000E-08 * Maximum j in analysis: jana = 8 * Maximum v in analysis: nviba = 2 * Maximum diffraction order in analysis: mdifa = 9 ******************************************************************************** INFO FROM SETTING UP THE SPLIT OPERATOR PROPAGATOR ******************************************************************************** ----- Split operator propagator set up ----- ******************************************************************************** INFO ON PROPAGATING THE WAVE PACKET ******************************************************************************** time norm z r rest norm 0.00000000E+00 1.00000000 17.40000000 1.46576411 0.10000000E+01 0.50000000E+02 0.99999992 17.27377086 1.46577147 0.99999992E+00 0.10000000E+03 0.99999984 17.14754172 1.46577839 0.99999983E+00 0.15000000E+03 0.99999977 17.02131258 1.46577932 0.99999960E+00 0.20000000E+03 0.99999969 16.89508344 1.46577890 0.99999827E+00 0.25000000E+03 0.99999961 16.76885430 1.46577680 0.99998950E+00 0.30000000E+03 0.99999953 16.64262516 1.46576971 0.99993889E+00 0.35000000E+03 0.99999945 16.51639602 1.46576450 0.99969676E+00 0.40000000E+03 0.99999938 16.39016687 1.46577319 0.99874735E+00 0.45000000E+03 0.99999930 16.26393773 1.46577976 0.99569613E+00 0.50000000E+03 0.99999922 16.13770858 1.46577936 0.98760655E+00 0.55000000E+03 0.99999914 16.01147941 1.46577819 0.96972186E+00 0.60000000E+03 0.99999906 15.88525016 1.46577521 0.93629542E+00 0.65000000E+03 0.99999899 15.75902072 1.46576837 0.88265917E+00 0.70000000E+03 0.99999891 15.63279086 1.46576535 0.80756194E+00 0.75000000E+03 0.99999883 15.50656013 1.46577490 0.71431789E+00 0.80000000E+03 0.99999875 15.38032789 1.46578113 0.61002940E+00 0.85000000E+03 0.99999867 15.25409318 1.46577891 0.50340930E+00 0.90000000E+03 0.99999860 15.12785481 1.46577724 0.40241888E+00 0.95000000E+03 0.99999852 15.00161134 1.46577365 0.31270890E+00 0.10000000E+04 0.99999844 14.87536121 1.46576741 0.23716145E+00 0.10500000E+04 0.99999836 14.74910281 1.46576658 0.17627108E+00 0.11000000E+04 0.99999828 14.62283452 1.46577673 0.12890984E+00 0.11500000E+04 0.99999821 14.49655481 1.46578214 0.93104625E-01 0.12000000E+04 0.99999813 14.37026220 1.46577811 0.66633272E-01 0.12500000E+04 0.99999805 14.24395528 1.46577649 0.47394636E-01 0.13000000E+04 0.99999797 14.11763270 1.46577257 0.33589090E-01 0.13500000E+04 0.99999789 13.99129305 1.46576778 0.23771087E-01 0.14000000E+04 0.99999782 13.86493489 1.46576996 0.16829976E-01 0.14500000E+04 0.99999774 13.73855664 1.46578184 0.11939049E-01 0.15000000E+04 0.99999766 13.61215653 1.46578822 0.84968464E-02 0.15500000E+04 0.99999758 13.48573256 1.46578606 0.60728780E-02 0.16000000E+04 0.99999750 13.35928242 1.46578908 0.43625274E-02 0.16500000E+04 0.99999743 13.23280350 1.46579139 0.31518858E-02 0.17000000E+04 0.99999735 13.10629279 1.46579621 0.22914400E-02 0.17500000E+04 0.99999727 12.97974692 1.46581039 0.16769290E-02 0.18000000E+04 0.99999719 12.85316214 1.46583446 0.12356783E-02 0.18500000E+04 0.99999711 12.72653433 1.46585357 0.91697833E-03 0.19000000E+04 0.99999704 12.59985901 1.46586644 0.68536547E-03 0.19500000E+04 0.99999696 12.47313142 1.46588725 0.51595909E-03 0.20000000E+04 0.99999688 12.34634654 1.46590940 0.39123398E-03 0.20500000E+04 0.99999680 12.21949913 1.46593575 0.29879081E-03 0.21000000E+04 0.99999672 12.09258375 1.46597268 0.22981223E-03 0.21500000E+04 0.99999665 11.96559483 1.46601767 0.17799548E-03 0.22000000E+04 0.99999657 11.83852669 1.46605605 0.13881002E-03 0.22500000E+04 0.99999649 11.71137354 1.46608878 0.10898027E-03 0.23000000E+04 0.99999641 11.58412949 1.46612966 0.86124608E-04 0.23500000E+04 0.99999634 11.45678857 1.46617177 0.68500012E-04 0.24000000E+04 0.99999626 11.32934477 1.46621698 0.54823633E-04 0.24500000E+04 0.99999618 11.20179196 1.46627238 0.44145479E-04 0.25000000E+04 0.99999610 11.07412401 1.46633184 0.35757844E-04 0.25500000E+04 0.99999602 10.94633471 1.46638289 0.29130430E-04 0.26000000E+04 0.99999594 10.81841790 1.46642868 0.23863590E-04 0.26500000E+04 0.99999587 10.69036744 1.46648248 0.19654194E-04 0.27000000E+04 0.99999579 10.56217730 1.46653780 0.16271948E-04 0.27500000E+04 0.99999571 10.43384164 1.46659564 0.13539716E-04 0.28000000E+04 0.99999563 10.30535492 1.46666399 0.11321238E-04 0.28500000E+04 0.99999555 10.17671203 1.46673348 0.95109513E-05 0.29000000E+04 0.99999548 10.04790840 1.46679509 0.80266414E-05 0.29500000E+04 0.99999540 9.91894024 1.46685320 0.68037264E-05 0.30000000E+04 0.99999532 9.78980472 1.46692148 0.57920216E-05 0.30500000E+04 0.99999524 9.66050020 1.46699360 0.49512415E-05 0.31000000E+04 0.99999516 9.53102654 1.46706985 0.42495435E-05 0.31500000E+04 0.99999508 9.40138539 1.46715940 0.36614980E-05 0.32000000E+04 0.99999500 9.27158056 1.46725130 0.31667219E-05 0.32500000E+04 0.99999492 9.14161838 1.46734001 0.27488083E-05 0.33000000E+04 0.99999484 9.01150816 1.46743220 0.23944785E-05 0.33500000E+04 0.99999476 8.88126269 1.46754279 0.20929270E-05 0.34000000E+04 0.99999468 8.75089865 1.46766602 0.18353318E-05 0.34500000E+04 0.99999460 8.62043727 1.46780377 0.16144913E-05 0.35000000E+04 0.99999452 8.48990481 1.46796707 0.14245288E-05 0.35500000E+04 0.99999444 8.35933325 1.46814619 0.12603942E-05 0.36000000E+04 0.99999436 8.22876082 1.46834014 0.11185729E-05 0.36500000E+04 0.99999427 8.09823273 1.46856073 0.99546666E-06 0.37000000E+04 0.99999419 7.96780172 1.46882447 0.88825918E-06 0.37500000E+04 0.99999410 7.83752870 1.46912923 0.79460472E-06 0.38000000E+04 0.99999402 7.70748334 1.46947999 0.71256738E-06 0.38500000E+04 0.99999393 7.57774458 1.46989061 0.64054227E-06 0.39000000E+04 0.99999384 7.44840107 1.47035608 0.57717329E-06 0.39500000E+04 0.99999375 7.31955159 1.47087919 0.52108824E-06 0.40000000E+04 0.99999366 7.19130525 1.47147734 0.47169774E-06 0.40500000E+04 0.99999356 7.06378165 1.47216672 0.42792197E-06 0.41000000E+04 0.99999346 6.93711089 1.47294830 0.38901210E-06 0.41500000E+04 0.99999334 6.81143336 1.47382505 0.35431920E-06 0.42000000E+04 0.99999321 6.68689948 1.47480897 0.32329244E-06 0.42500000E+04 0.99999306 6.56366919 1.47589314 0.29548747E-06 0.43000000E+04 0.99999288 6.44191135 1.47707410 0.27055942E-06 0.43500000E+04 0.99999264 6.32180298 1.47836267 0.24803237E-06 0.44000000E+04 0.99999234 6.20352836 1.47976140 0.22803041E-06 0.44500000E+04 0.99999194 6.08727799 1.48125978 0.21006722E-06 0.45000000E+04 0.99999141 5.97324751 1.48284428 0.19385963E-06 0.45500000E+04 0.99999071 5.86163645 1.48450937 0.17916214E-06 0.46000000E+04 0.99998979 5.75264704 1.48623267 0.16578954E-06 0.46500000E+04 0.99998858 5.64648283 1.48799351 0.15360893E-06 0.47000000E+04 0.99998702 5.54334743 1.48978421 0.14251460E-06 0.47500000E+04 0.99998503 5.44344311 1.49158890 0.13240956E-06 0.48000000E+04 0.99998253 5.34696953 1.49338250 0.12320425E-06 0.48500000E+04 0.99997942 5.25412238 1.49513769 0.11482207E-06 0.49000000E+04 0.99997564 5.16509219 1.49683552 0.10719583E-06 0.49500000E+04 0.99997109 5.08006307 1.49844918 0.10004969E-06 0.50000000E+04 0.99996570 4.99921163 1.49995667 0.93721188E-07 0.50500000E+04 0.99995942 4.92270574 1.50135162 0.87917646E-07 0.51000000E+04 0.99995221 4.85070352 1.50262718 0.82558617E-07 0.51500000E+04 0.99994404 4.78335226 1.50377286 0.77581742E-07 0.52000000E+04 0.99993492 4.72078758 1.50477922 0.72947725E-07 0.52500000E+04 0.99992488 4.66313263 1.50564130 0.68628732E-07 0.53000000E+04 0.99991397 4.61049765 1.50634749 0.64603011E-07 0.53500000E+04 0.99990226 4.56297959 1.50688437 0.60851286E-07 0.54000000E+04 0.99988986 4.52066203 1.50724657 0.57351624E-07 0.54500000E+04 0.99987689 4.48361508 1.50742873 0.54098872E-07 0.55000000E+04 0.99986349 4.45189544 1.50742745 0.50893817E-07 0.55500000E+04 0.99984982 4.42554628 1.50724969 0.48105798E-07 0.56000000E+04 0.99983603 4.40459706 1.50691402 0.45537404E-07 0.56500000E+04 0.99982231 4.38906334 1.50644291 0.43166287E-07 0.57000000E+04 0.99980880 4.37894653 1.50585849 0.40944770E-07 0.57500000E+04 0.99979567 4.37423389 1.50518288 0.38908781E-07 0.58000000E+04 0.99978303 4.37489877 1.50442643 0.37022671E-07 0.58500000E+04 0.99977098 4.38090124 1.50358618 0.35179475E-07 0.59000000E+04 0.99975961 4.39218883 1.50265470 0.33524981E-07 0.59500000E+04 0.99974893 4.40869744 1.50162964 0.32075737E-07 0.60000000E+04 0.99973897 4.43035204 1.50052081 0.30498838E-07 0.60500000E+04 0.99972970 4.45706713 1.49935313 0.28963223E-07 0.61000000E+04 0.99972109 4.48874697 1.49816329 0.27856259E-07 0.61500000E+04 0.99971311 4.52528579 1.49698192 0.26656850E-07 0.62000000E+04 0.99970570 4.56656826 1.49582028 0.24914614E-07 0.62500000E+04 0.99969883 4.61247034 1.49466975 0.23964800E-07 0.63000000E+04 0.99969244 4.66286043 1.49351060 0.23546779E-07 0.63500000E+04 0.99968651 4.71760061 1.49232776 0.22163189E-07 0.64000000E+04 0.99968099 4.77654782 1.49112553 0.20588207E-07 0.64500000E+04 0.99967585 4.83955468 1.48993126 0.20906868E-07 0.65000000E+04 0.99967107 4.90647022 1.48877977 0.21289206E-07 0.65500000E+04 0.99966660 4.97714053 1.48769198 0.19334005E-07 0.66000000E+04 0.99966241 5.05140956 1.48666302 0.18438330E-07 ==> ZAnalysis on specular channel fixed at Z = 0.16800000E+02 0.66500000E+04 0.99965848 5.12912010 1.48566643 0.21093776E-07 0.67000000E+04 0.99965478 5.21011482 1.48467413 0.21592931E-07 0.67500000E+04 0.99965126 5.29423716 1.48367858 0.19223930E-07 0.68000000E+04 0.99964792 5.38133207 1.48270051 0.20574232E-07 0.68500000E+04 0.99964474 5.47124650 1.48177427 0.23108082E-07 0.69000000E+04 0.99964169 5.56382981 1.48092291 0.20614527E-07 0.69500000E+04 0.99963877 5.65893422 1.48014166 0.22894274E-07 0.70000000E+04 0.99963598 5.75641535 1.47940056 0.38380039E-07 0.70500000E+04 0.99963330 5.85613261 1.47866626 0.56143508E-07 0.71000000E+04 0.99963073 5.95794971 1.47792786 0.85790594E-07 0.71500000E+04 0.99962827 6.06173482 1.47720564 0.18009605E-06 0.72000000E+04 0.99962590 6.16736076 1.47653484 0.37385547E-06 0.72500000E+04 0.99962360 6.27470506 1.47593801 0.66049099E-06 0.73000000E+04 0.99962133 6.38364996 1.47540731 0.10886209E-05 0.73500000E+04 0.99961905 6.49408256 1.47490938 0.18040259E-05 0.74000000E+04 0.99961668 6.60589476 1.47441011 0.29184592E-05 0.74500000E+04 0.99961412 6.71898335 1.47390083 0.44218227E-05 0.75000000E+04 0.99961120 6.83324979 1.47340423 0.63162508E-05 0.75500000E+04 0.99960772 6.94860011 1.47295530 0.87308516E-05 0.76000000E+04 0.99960340 7.06494460 1.47257305 0.11761680E-04 0.76500000E+04 0.99959787 7.18219761 1.47224496 0.15264277E-04 0.77000000E+04 0.99959064 7.30027723 1.47193537 0.18948426E-04 0.77500000E+04 0.99958110 7.41910508 1.47161279 0.22633395E-04 0.78000000E+04 0.99956845 7.53860595 1.47127422 0.26253309E-04 0.78500000E+04 0.99955172 7.65870753 1.47094611 0.29635255E-04 0.79000000E+04 0.99952972 7.77933999 1.47066189 0.32461380E-04 0.79500000E+04 0.99950099 7.90043573 1.47043483 0.34535702E-04 0.80000000E+04 0.99946382 8.02192907 1.47024681 0.35990871E-04 0.80500000E+04 0.99941619 8.14375603 1.47006152 0.37160758E-04 0.81000000E+04 0.99935578 8.26585419 1.46985278 0.38336477E-04 0.81500000E+04 0.99927998 8.38816258 1.46962495 0.39739368E-04 0.82000000E+04 0.99918581 8.51062157 1.46940817 0.41671044E-04 0.82500000E+04 0.99906998 8.63317273 1.46923304 0.44510104E-04 0.83000000E+04 0.99892882 8.75575858 1.46910584 0.48439384E-04 0.83500000E+04 0.99875826 8.87832230 1.46900299 0.53181817E-04 0.84000000E+04 0.99855371 9.00080717 1.46888903 0.58031304E-04 0.84500000E+04 0.99831002 9.12315599 1.46874479 0.62121312E-04 0.85000000E+04 0.99802133 9.24531029 1.46858239 0.64651434E-04 0.85500000E+04 0.99768090 9.36720952 1.46843463 0.65007840E-04 0.86000000E+04 0.99728108 9.48879035 1.46832790 0.62985011E-04 0.86500000E+04 0.99681309 9.60998610 1.46826078 0.59252343E-04 0.87000000E+04 0.99626707 9.73072651 1.46820487 0.55911634E-04 0.87500000E+04 0.99563200 9.85093805 1.46812700 0.56868018E-04 0.88000000E+04 0.99489582 9.97054451 1.46801579 0.67955376E-04 0.88500000E+04 0.99404558 10.08946812 1.46789064 0.96975497E-04 0.89000000E+04 0.99306758 10.20763082 1.46778568 0.15369333E-03 0.89500000E+04 0.99194763 10.32495577 1.46772195 0.24958462E-03 0.90000000E+04 0.99067122 10.44136860 1.46769053 0.39708241E-03 0.90500000E+04 0.98922376 10.55679848 1.46765964 0.60837728E-03 0.91000000E+04 0.98759061 10.67117881 1.46759961 0.89427037E-03 0.91500000E+04 0.98575724 10.78444748 1.46750661 0.12635674E-02 0.92000000E+04 0.98370920 10.89654679 1.46740537 0.17231207E-02 0.92500000E+04 0.98143216 11.00742323 1.46732859 0.22782894E-02 0.93000000E+04 0.97891192 11.11702724 1.46729047 0.29334611E-02 0.93500000E+04 0.97613446 11.22531311 1.46727563 0.36924917E-02 0.94000000E+04 0.97308613 11.33223925 1.46725213 0.45592093E-02 0.94500000E+04 0.96975380 11.43776878 1.46719738 0.55379095E-02 0.95000000E+04 0.96612519 11.54187043 1.46711674 0.66338424E-02 0.95500000E+04 0.96218919 11.64451974 1.46703884 0.78536993E-02 0.96000000E+04 0.95793624 11.74570029 1.46699123 0.92059249E-02 0.96500000E+04 0.95335864 11.84540488 1.46697683 0.10700713E-01 0.97000000E+04 0.94845092 11.94363653 1.46697106 0.12349443E-01 0.97500000E+04 0.94321002 12.04040918 1.46694175 0.14163244E-01 0.98000000E+04 0.93763544 12.13574790 1.46687593 0.16150945E-01 0.98500000E+04 0.93172927 12.22968867 1.46679216 0.18316581E-01 0.99000000E+04 0.92549604 12.32227769 1.46672696 0.20657076E-01 0.99500000E+04 0.91894252 12.41357022 1.46670513 0.23160968E-01 0.10000000E+05 0.91207738 12.50362897 1.46671836 0.25808494E-01 0.10050000E+05 0.90491081 12.59252246 1.46673009 0.28572959E-01 0.10100000E+05 0.89745413 12.68032317 1.46670307 0.31423228E-01 0.10150000E+05 0.88971944 12.76710606 1.46662841 0.34326716E-01 0.10200000E+05 0.88171949 12.85294730 1.46653390 0.37252355E-01 0.10250000E+05 0.87346748 12.93792357 1.46646376 0.40173053E-01 0.10300000E+05 0.86497715 13.02211180 1.46644437 0.43067200E-01 0.10350000E+05 0.85626284 13.10558921 1.46646401 0.45919247E-01 0.10400000E+05 0.84733959 13.18843352 1.46648228 0.48719307E-01 0.10450000E+05 0.83822319 13.27072305 1.46646120 0.51461681E-01 0.10500000E+05 0.82893006 13.35253642 1.46639389 0.54142602E-01 0.10550000E+05 0.81947708 13.43395185 1.46630898 0.56757433E-01 0.10600000E+05 0.80988123 13.51504599 1.46624722 0.59298306E-01 0.10650000E+05 0.80015919 13.59589245 1.46622844 0.61753342E-01 0.10700000E+05 0.79032705 13.67656031 1.46623692 0.64107826E-01 0.10750000E+05 0.78039998 13.75711291 1.46623617 0.66346749E-01 0.10800000E+05 0.77039220 13.83760706 1.46619966 0.68457345E-01 0.10850000E+05 0.76031701 13.91809296 1.46613253 0.70430212E-01 0.10900000E+05 0.75018700 13.99861460 1.46606709 0.72258806E-01 0.10950000E+05 0.74001430 14.07921055 1.46603529 0.73938073E-01 0.11000000E+05 0.72981077 14.15991480 1.46604040 0.75463408E-01 0.11050000E+05 0.71958810 14.24075740 1.46605315 0.76830654E-01 0.11100000E+05 0.70935777 14.32176452 1.46603589 0.78036835E-01 0.11150000E+05 0.69913084 14.40295798 1.46597411 0.79080986E-01 0.11200000E+05 0.68891769 14.48435407 1.46589006 0.79964643E-01 0.11250000E+05 0.67872772 14.56596209 1.46582735 0.80691552E-01 0.11300000E+05 0.66856906 14.64778268 1.46581694 0.81266682E-01 0.11350000E+05 0.65844847 14.72980628 1.46585073 0.81694862E-01 0.11400000E+05 0.64837127 14.81201219 1.46588599 0.81979515E-01 0.11450000E+05 0.63834148 14.89436805 1.46587766 0.82121660E-01 0.11500000E+05 0.62836190 14.97683016 1.46581253 0.82119857E-01 0.11550000E+05 0.61843441 15.05934438 1.46571964 0.81971744E-01 0.11600000E+05 0.60856009 15.14184759 1.46564991 0.81676886E-01 0.11650000E+05 0.59873945 15.22426961 1.46563868 0.81239346E-01 0.11700000E+05 0.58897261 15.30653525 1.46567920 0.80668418E-01 0.11750000E+05 0.57925944 15.38856666 1.46572878 0.79977067E-01 0.11800000E+05 0.56959975 15.47028548 1.46574141 0.79178660E-01 0.11850000E+05 0.55999338 15.55161487 1.46570008 0.78283425E-01 0.11900000E+05 0.55044039 15.63248116 1.46562632 0.77296633E-01 0.11950000E+05 0.54094106 15.71281498 1.46556312 0.76219466E-01 0.12000000E+05 0.53149592 15.79255176 1.46554346 0.75051954E-01 0.12050000E+05 0.52210573 15.87163165 1.46556779 0.73796212E-01 0.12100000E+05 0.51277136 15.94999883 1.46560797 0.72458455E-01 0.12150000E+05 0.50349369 16.02760058 1.46563098 0.71049104E-01 0.12200000E+05 0.49427351 16.10438614 1.46562093 0.69580904E-01 0.12250000E+05 0.48511143 16.18030580 1.46558589 0.68065941E-01 0.12300000E+05 0.47600789 16.25531036 1.46554917 0.66513098E-01 0.12350000E+05 0.46696319 16.32935107 1.46553113 0.64927217E-01 0.12400000E+05 0.45797758 16.40238010 1.46553541 0.63310374E-01 0.12450000E+05 0.44905137 16.47435141 1.46555139 0.61664446E-01 0.12500000E+05 0.44018499 16.54522176 1.46556621 0.59993659E-01 0.12550000E+05 0.43137916 16.61495170 1.46557309 0.58305684E-01 0.12600000E+05 0.42263480 16.68350634 1.46557261 0.56610609E-01 0.12650000E+05 0.41395312 16.75085562 1.46556989 0.54918486E-01 0.12700000E+05 0.40533554 16.81697433 1.46556851 0.53236967E-01 0.12750000E+05 0.39678364 16.88184162 1.46556668 0.51570319E-01 0.12800000E+05 0.38829910 16.94544038 1.46556264 0.49920204E-01 0.12850000E+05 0.37988369 17.00775646 1.46555975 0.48287670E-01 0.12900000E+05 0.37153919 17.06877801 1.46556356 0.46675144E-01 0.12950000E+05 0.36326745 17.12849499 1.46557652 0.45087156E-01 0.13000000E+05 0.35507035 17.18689889 1.46559608 0.43529497E-01 0.13050000E+05 0.34694982 17.24398278 1.46561443 0.42007546E-01 0.13100000E+05 0.33890788 17.29974147 1.46562180 0.40524847E-01 0.13150000E+05 0.33094663 17.35417188 1.46561575 0.39082671E-01 0.13200000E+05 0.32306824 17.40727324 1.46560424 0.37680711E-01 0.13250000E+05 0.31527500 17.45904729 1.46559772 0.36318444E-01 0.13300000E+05 0.30756926 17.50949828 1.46560240 0.34996259E-01 0.13350000E+05 0.29995342 17.55863267 1.46561899 0.33715659E-01 0.13400000E+05 0.29242991 17.60645883 1.46564222 0.32478533E-01 0.13450000E+05 0.28500114 17.65298657 1.46566276 0.31286122E-01 0.13500000E+05 0.27766952 17.69822670 1.46567434 0.30138386E-01 0.13550000E+05 0.27043737 17.74219084 1.46567578 0.29034082E-01 0.13600000E+05 0.26330696 17.78489122 1.46566730 0.27971411E-01 0.13650000E+05 0.25628051 17.82634074 1.46565271 0.26948829E-01 0.13700000E+05 0.24936017 17.86655312 1.46564256 0.25965475E-01 0.13750000E+05 0.24254801 17.90554305 1.46564871 0.25020999E-01 0.13800000E+05 0.23584605 17.94332626 1.46567496 0.24114971E-01 0.13850000E+05 0.22925622 17.97991950 1.46571367 0.23246369E-01 0.13900000E+05 0.22278037 18.01534044 1.46574621 0.22413505E-01 0.13950000E+05 0.21642021 18.04960745 1.46575039 0.21614332E-01 0.14000000E+05 0.21017731 18.08273949 1.46571950 0.20846900E-01 0.14050000E+05 0.20405314 18.11475593 1.46567339 0.20109667E-01 0.14100000E+05 0.19804897 18.14567665 1.46564690 0.19401495E-01 0.14150000E+05 0.19216597 18.17552203 1.46566531 0.18721380E-01 0.14200000E+05 0.18640514 18.20431318 1.46572576 0.18068136E-01 0.14250000E+05 0.18076734 18.23207206 1.46579405 0.17440296E-01 0.14300000E+05 0.17525329 18.25882153 1.46582324 0.16836269E-01 0.14350000E+05 0.16986356 18.28458542 1.46578988 0.16254573E-01 0.14400000E+05 0.16459854 18.30938844 1.46571521 0.15693991E-01 0.14450000E+05 0.15945846 18.33325611 1.46565203 0.15153575E-01 0.14500000E+05 0.15444338 18.35621470 1.46564868 0.14632517E-01 0.14550000E+05 0.14955319 18.37829123 1.46571507 0.14129988E-01 0.14600000E+05 0.14478759 18.39951345 1.46581140 0.13645052E-01 0.14650000E+05 0.14014613 18.41990985 1.46587148 0.13176745E-01 0.14700000E+05 0.13562819 18.43950975 1.46585160 0.12724205E-01 0.14750000E+05 0.13123300 18.45834319 1.46576431 0.12286755E-01 0.14800000E+05 0.12695961 18.47644090 1.46567048 0.11863863E-01 0.14850000E+05 0.12280692 18.49383419 1.46563817 0.11455058E-01 0.14900000E+05 0.11877366 18.51055481 1.46569507 0.11059844E-01 0.14950000E+05 0.11485843 18.52663485 1.46580546 0.10677670E-01 0.15000000E+05 0.11105968 18.54210665 1.46589207 0.10307979E-01 0.15050000E+05 0.10737572 18.55700269 1.46589326 0.99502703E-02 0.15100000E+05 0.10380474 18.57135551 1.46580886 0.96041339E-02 0.15150000E+05 0.10034481 18.58519763 1.46569930 0.92692242E-02 0.15200000E+05 0.09699389 18.59856138 1.46564346 0.89452169E-02 0.15250000E+05 0.09374986 18.61147882 1.46568295 0.86317827E-02 0.15300000E+05 0.09061048 18.62398154 1.46579037 0.83285803E-02 0.15350000E+05 0.08757344 18.63610054 1.46588780 0.80352695E-02 0.15400000E+05 0.08463637 18.64786610 1.46590651 0.77515350E-02 0.15450000E+05 0.08179685 18.65930764 1.46583730 0.74770985E-02 0.15500000E+05 0.07905238 18.67045362 1.46573274 0.72117041E-02 0.15550000E+05 0.07640045 18.68133137 1.46566825 0.69550935E-02 0.15600000E+05 0.07383850 18.69196704 1.46568891 0.67070010E-02 0.15650000E+05 0.07136398 18.70238545 1.46577696 0.64671661E-02 0.15700000E+05 0.06897430 18.71260999 1.46586581 0.62353409E-02 0.15750000E+05 0.06666688 18.72266255 1.46589328 0.60112921E-02 0.15800000E+05 0.06443916 18.73256343 1.46584649 0.57948078E-02 0.15850000E+05 0.06228857 18.74233127 1.46576389 0.55856940E-02 0.15900000E+05 0.06021260 18.75198307 1.46570542 0.53837534E-02 0.15950000E+05 0.05820874 18.76153408 1.46571083 0.51887691E-02 0.16000000E+05 0.05627453 18.77099786 1.46577145 0.50005227E-02 0.16050000E+05 0.05440755 18.78038626 1.46583884 0.48188211E-02 0.16100000E+05 0.05260542 18.78970945 1.46586575 0.46434895E-02 0.16150000E+05 0.05086583 18.79897597 1.46583991 0.44743409E-02 0.16200000E+05 0.04918652 18.80819274 1.46578494 0.43111682E-02 0.16250000E+05 0.04756527 18.81736520 1.46574180 0.41537724E-02 0.16300000E+05 0.04599995 18.82649730 1.46574022 0.40019825E-02 0.16350000E+05 0.04448849 18.83559165 1.46577629 0.38556356E-02 0.16400000E+05 0.04302888 18.84464960 1.46581854 0.37145492E-02 0.16450000E+05 0.04161917 18.85367135 1.46583708 0.35785259E-02 0.16500000E+05 0.04025750 18.86265601 1.46582419 0.34473882E-02 0.16550000E+05 0.03894205 18.87160180 1.46579300 0.33209893E-02 0.16600000E+05 0.03767110 18.88050607 1.46576830 0.31991824E-02 0.16650000E+05 0.03644297 18.88936547 1.46576824 0.30817938E-02 0.16700000E+05 0.03525606 18.89817604 1.46578826 0.29686406E-02 0.16750000E+05 0.03410885 18.90693332 1.46580887 0.28595701E-02 0.16800000E+05 0.03299986 18.91563250 1.46581580 0.27544649E-02 0.16850000E+05 0.03192768 18.92426845 1.46580765 0.26532074E-02 0.16900000E+05 0.03089096 18.93283590 1.46579192 0.25556520E-02 0.16950000E+05 0.02988842 18.94132946 1.46578271 0.24616410E-02 0.17000000E+05 0.02891883 18.94974376 1.46578846 0.23710409E-02 0.17050000E+05 0.02798100 18.95807352 1.46580106 0.22837503E-02 0.17100000E+05 0.02707382 18.96631357 1.46580763 0.21996732E-02 0.17150000E+05 0.02619620 18.97445897 1.46580486 0.21186973E-02 0.17200000E+05 0.02534713 18.98250499 1.46579650 0.20407015E-02 0.17250000E+05 0.02452560 18.99044724 1.46578783 0.19655765E-02 0.17300000E+05 0.02373069 18.99828162 1.46578791 0.18932266E-02 0.17350000E+05 0.02296149 19.00600440 1.46579921 0.18235555E-02 0.17400000E+05 0.02221713 19.01361217 1.46580994 0.17564609E-02 0.17450000E+05 0.02149679 19.02110189 1.46581013 0.16918464E-02 0.17500000E+05 0.02079968 19.02847089 1.46580235 0.16296337E-02 0.17550000E+05 0.02012502 19.03571684 1.46579268 0.15697548E-02 0.17600000E+05 0.01947208 19.04283775 1.46578569 0.15121343E-02 0.17650000E+05 0.01884017 19.04983196 1.46578903 0.14566825E-02 0.17700000E+05 0.01822859 19.05669814 1.46580259 0.14033069E-02 0.17750000E+05 0.01763670 19.06343524 1.46581305 0.13519262E-02 0.17800000E+05 0.01706387 19.07004251 1.46581227 0.13024733E-02 0.17850000E+05 0.01650949 19.07651943 1.46580454 0.12548866E-02 0.17900000E+05 0.01597296 19.08286574 1.46579507 0.12091005E-02 0.17950000E+05 0.01545373 19.08908141 1.46578770 0.11650443E-02 0.18000000E+05 0.01495125 19.09516660 1.46579012 0.11226506E-02 0.18050000E+05 0.01446499 19.10112169 1.46580206 0.10818604E-02 0.18100000E+05 0.01399444 19.10694720 1.46581142 0.10426189E-02 0.18150000E+05 0.01353910 19.11264384 1.46581243 0.10048633E-02 0.18200000E+05 0.01309849 19.11821245 1.46580828 0.96852075E-03 0.18250000E+05 0.01267216 19.12365399 1.46580096 0.93352249E-03 0.18300000E+05 0.01225964 19.12896956 1.46579331 0.89981943E-03 0.18350000E+05 0.01186051 19.13416035 1.46579322 0.86738080E-03 0.18400000E+05 0.01147434 19.13922765 1.46580103 0.83617552E-03 0.18450000E+05 0.01110073 19.14417281 1.46580781 0.80615567E-03 0.18500000E+05 0.01073927 19.14899728 1.46581091 0.77725827E-03 0.18550000E+05 0.01038959 19.15370251 1.46581140 0.74942209E-03 0.18600000E+05 0.01005131 19.15829004 1.46580735 0.72260256E-03 0.18650000E+05 0.00972407 19.16276141 1.46580068 0.69677208E-03 0.18700000E+05 0.00940752 19.16711821 1.46579884 0.67190678E-03 0.18750000E+05 0.00910132 19.17136202 1.46580216 0.64797288E-03 0.18800000E+05 0.00880514 19.17549445 1.46580521 0.62492535E-03 0.18850000E+05 0.00851866 19.17951707 1.46580888 0.60272050E-03 0.18900000E+05 0.00824157 19.18343145 1.46581277 0.58132877E-03 0.18950000E+05 0.00797357 19.18723912 1.46581196 0.56073282E-03 0.19000000E+05 0.00771436 19.19094156 1.46580788 0.54091191E-03 0.19050000E+05 0.00746367 19.19454025 1.46580667 0.52183007E-03 0.19100000E+05 0.00722121 19.19803662 1.46580709 0.50344142E-03 0.19150000E+05 0.00698673 19.20143210 1.46580595 0.48570649E-03 0.19200000E+05 0.00675997 19.20472808 1.46580765 0.46860277E-03 0.19250000E+05 0.00654066 19.20792587 1.46581216 0.45212176E-03 0.19300000E+05 0.00632858 19.21102677 1.46581371 0.43625917E-03 0.19350000E+05 0.00612349 19.21403204 1.46581367 0.42100667E-03 0.19400000E+05 0.00592516 19.21694290 1.46581601 0.40634578E-03 0.19450000E+05 0.00573337 19.21976059 1.46581605 0.39224401E-03 0.19500000E+05 0.00554790 19.22248631 1.46581097 0.37865792E-03 0.19550000E+05 0.00536856 19.22512127 1.46580839 0.36554574E-03 0.19600000E+05 0.00519513 19.22766664 1.46581065 0.35288152E-03 0.19650000E+05 0.00502743 19.23012357 1.46581316 0.34065826E-03 0.19700000E+05 0.00486527 19.23249322 1.46581767 0.32887842E-03 0.19750000E+05 0.00470846 19.23477671 1.46582558 0.31754212E-03 0.19800000E+05 0.00455683 19.23697518 1.46582776 0.30664287E-03 0.19850000E+05 0.00441021 19.23908974 1.46582010 0.29616870E-03 0.19900000E+05 0.00426844 19.24112148 1.46581242 0.28610131E-03 0.19950000E+05 0.00413135 19.24307151 1.46581032 0.27641309E-03 0.20000000E+05 0.00399879 19.24494091 1.46581191 0.26706940E-03 warning: ndused not equal to ndatus ************************************************************************ info from reading or writing asymptotic info ************************************************************************ # timesteps for which bk coefs available is: 400 # data used, ndused = 396 effective prop.time, spectral resolution (mev) = 19800.0000 0.4317532E+01 meaningful results in kin energy range (ev) 0.004318 1.709743 results will be obtained for nen95 energies,nen95 = 93 ************************************************************************ info from gtaife ************************************************************************ ************************************************************************ info from probaf ************************************************************************ # of data skipped in between data in next printout = 0 idat ekin(ev) preact phase 1 0.1511136 -0.007434 1.59984 2 0.1554312 -0.023002 1.04353 3 0.1597487 -0.023681 0.50739 4 0.1640662 -0.011231 -0.01865 5 0.1683837 0.005630 -0.54248 6 0.1727013 0.016377 -1.06535 7 0.1770188 0.015045 -1.58044 8 0.1813363 0.003856 -2.07770 9 0.1856539 -0.008479 -2.55221 10 0.1899714 -0.012960 -3.00798 11 0.1942889 -0.006874 2.82860 12 0.1986065 0.004182 2.38295 13 0.2029240 0.010796 1.93787 14 0.2072415 0.007603 1.50153 15 0.2115591 -0.001992 1.08275 16 0.2158766 -0.008774 0.68213 17 0.2201941 -0.006329 0.29180 18 0.2245117 0.002573 -0.09699 19 0.2288292 0.008536 -0.48552 20 0.2331467 0.005242 -0.86608 21 0.2374643 -0.003578 -1.23074 22 0.2417818 -0.007982 -1.58052 23 0.2460993 -0.003017 -1.92406 24 0.2504169 0.005305 -2.26822 25 0.2547344 0.006930 -2.61036 26 0.2590519 0.000008 -2.94162 27 0.2633695 -0.006598 3.02486 28 0.2676870 -0.004426 2.71640 29 0.2720045 0.003549 2.40758 30 0.2763221 0.006670 2.09809 31 0.2806396 0.000847 1.79638 32 0.2849571 -0.005778 1.50792 33 0.2892746 -0.004036 1.22740 34 0.2935922 0.003361 0.94572 35 0.2979097 0.005658 0.66235 36 0.3022272 -0.000373 0.38630 37 0.3065448 -0.005700 0.12282 38 0.3108623 -0.002475 -0.13470 39 0.3151798 0.004179 -0.39535 40 0.3194974 0.004040 -0.65716 41 0.3238149 -0.002441 -0.90963 42 0.3281324 -0.004950 -1.15035 43 0.3324500 0.000346 -1.38913 44 0.3367675 0.004765 -1.63302 45 0.3410850 0.001228 -1.87460 46 0.3454026 -0.004238 -2.10362 47 0.3497201 -0.002580 -2.32432 48 0.3540376 0.003198 -2.54897 49 0.3583552 0.003227 -2.77751 50 0.3626727 -0.002398 -2.99663 51 0.3669902 -0.003905 3.08049 52 0.3713078 0.001149 2.87449 53 0.3756253 0.003716 2.66077 54 0.3799428 -0.000655 2.45141 55 0.3842604 -0.003989 2.25760 56 0.3885779 -0.000368 2.06877 57 0.3928954 0.003419 1.87061 58 0.3972129 0.000474 1.67157 59 0.4015305 -0.003541 1.48905 60 0.4058480 -0.001144 1.31638 61 0.4101655 0.002978 1.13378 62 0.4144831 0.001057 0.94528 63 0.4188006 -0.003009 0.77382 64 0.4231181 -0.001430 0.61706 65 0.4274357 0.002446 0.45002 66 0.4317532 0.001013 0.27223 67 0.4360707 -0.002690 0.11256 68 0.4403883 -0.001380 -0.02739 69 0.4447058 0.002016 -0.17894 70 0.4490233 0.000685 -0.34656 71 0.4533409 -0.002401 -0.49337 72 0.4576584 -0.001040 -0.61462 73 0.4619759 0.001643 -0.75063 74 0.4662935 0.000212 -0.90899 75 0.4706110 -0.002008 -1.04093 76 0.4749285 -0.000485 -1.14051 77 0.4792461 0.001284 -1.26173 78 0.4835636 -0.000209 -1.41316 79 0.4878811 -0.001435 -1.52731 80 0.4921987 -0.000005 -1.60122 81 0.4965162 0.000711 -1.70951 82 0.5008337 -0.000545 -1.85692 83 0.5051512 -0.000825 -1.94766 84 0.5094688 0.000086 -1.99098 85 0.5137863 -0.000045 -2.09173 86 0.5181038 -0.000604 -2.23987 87 0.5224214 -0.000323 -2.29937 88 0.5267389 -0.000286 -2.30934 89 0.5310564 -0.000615 -2.41494 90 0.5353740 -0.000203 -2.56746 91 0.5396915 -0.000055 -2.58466 92 0.5440090 -0.000774 -2.56467 93 0.5483266 -0.000419 -2.69656 ******************************************************************************** PRINTING SCATTERING AND REACTION PROBABILITIES ******************************************************************************** etrans(icomin)= 0.151114 etrans(icomax)= 0.548327 etrans= 0.150000 $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ total energy = -0.46361338D+01 trans energy = 0.20714286D+00 trans energy in z = 0.20714286D+00 total momentum = 0.74792309D+01 $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ ************************************ rotation-diffraction summed probabilities ************************************ v probability av edif av erot 0 0.9923235E+00 0.6364068E-02 0.3576907E-01 1 0.0000000E+00 0.0000000E+00 0.0000000E+00 ************************************ diffraction summed probabilities ************************************ v irot j m probability 0 21 0 0 0.1898640E+00 0 13 2 -2 0.5286188E-02 0 17 2 -1 0.9678400E-02 0 22 2 0 0.7648795E+00 0 26 2 1 0.9678400E-02 0 30 2 2 0.5286188E-02 0 7 4 -4 0.1322359E-05 0 10 4 -3 0.2621350E-06 0 14 4 -2 0.4197337E-04 0 18 4 -1 0.4270737E-03 0 23 4 0 0.6709686E-02 0 27 4 1 0.4270737E-03 0 31 4 2 0.4197336E-04 0 34 4 3 0.2621350E-06 0 37 4 4 0.1322359E-05 0 3 6 -6 0.0000000E+00 0 5 6 -5 0.0000000E+00 0 8 6 -4 0.0000000E+00 0 11 6 -3 0.0000000E+00 0 15 6 -2 0.0000000E+00 0 19 6 -1 0.0000000E+00 0 24 6 0 0.0000000E+00 0 28 6 1 0.0000000E+00 0 32 6 2 0.0000000E+00 0 35 6 3 0.0000000E+00 0 38 6 4 0.0000000E+00 0 40 6 5 0.0000000E+00 0 42 6 6 0.0000000E+00 0 1 8 -8 0.0000000E+00 0 2 8 -7 0.0000000E+00 0 4 8 -6 0.0000000E+00 0 6 8 -5 0.0000000E+00 0 9 8 -4 0.0000000E+00 0 12 8 -3 0.0000000E+00 0 16 8 -2 0.0000000E+00 0 20 8 -1 0.0000000E+00 0 25 8 0 0.0000000E+00 0 29 8 1 0.0000000E+00 0 33 8 2 0.0000000E+00 0 36 8 3 0.0000000E+00 0 39 8 4 0.0000000E+00 0 41 8 5 0.0000000E+00 0 43 8 6 0.0000000E+00 0 44 8 7 0.0000000E+00 0 45 8 8 0.0000000E+00 1 21 0 0 0.0000000E+00 1 13 2 -2 0.0000000E+00 1 17 2 -1 0.0000000E+00 1 22 2 0 0.0000000E+00 1 26 2 1 0.0000000E+00 1 30 2 2 0.0000000E+00 1 7 4 -4 0.0000000E+00 1 10 4 -3 0.0000000E+00 1 14 4 -2 0.0000000E+00 1 18 4 -1 0.0000000E+00 1 23 4 0 0.0000000E+00 1 27 4 1 0.0000000E+00 1 31 4 2 0.0000000E+00 1 34 4 3 0.0000000E+00 1 37 4 4 0.0000000E+00 1 3 6 -6 0.0000000E+00 1 5 6 -5 0.0000000E+00 1 8 6 -4 0.0000000E+00 1 11 6 -3 0.0000000E+00 1 15 6 -2 0.0000000E+00 1 19 6 -1 0.0000000E+00 1 24 6 0 0.0000000E+00 1 28 6 1 0.0000000E+00 1 32 6 2 0.0000000E+00 1 35 6 3 0.0000000E+00 1 38 6 4 0.0000000E+00 1 40 6 5 0.0000000E+00 1 42 6 6 0.0000000E+00 1 1 8 -8 0.0000000E+00 1 2 8 -7 0.0000000E+00 1 4 8 -6 0.0000000E+00 1 6 8 -5 0.0000000E+00 1 9 8 -4 0.0000000E+00 1 12 8 -3 0.0000000E+00 1 16 8 -2 0.0000000E+00 1 20 8 -1 0.0000000E+00 1 25 8 0 0.0000000E+00 1 29 8 1 0.0000000E+00 1 33 8 2 0.0000000E+00 1 36 8 3 0.0000000E+00 1 39 8 4 0.0000000E+00 1 41 8 5 0.0000000E+00 1 43 8 6 0.0000000E+00 1 44 8 7 0.0000000E+00 1 45 8 8 0.0000000E+00 ************************************ probabilities as function of diffraction order ************************************ v, j, mj = 0 0 0 0 0.6121883E-01 1 0.4483840E-01 2 0.7260729E-01 3 0.1097086E-01 4 0.2269163E-03 5 0.1653943E-05 6 0.1189551E-07 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 2 -2 0 0.1164713E-15 1 0.3023813E-02 2 0.2080300E-02 3 0.1703862E-03 4 0.1135973E-04 5 0.3299666E-06 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 2 -1 0 0.1332248E-17 1 0.7669910E-02 2 0.1834565E-02 3 0.1718907E-03 4 0.1918658E-05 5 0.1154413E-06 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 2 0 0 0.5505620E+00 1 0.1657712E+00 2 0.4449950E-01 3 0.3981869E-02 4 0.6350880E-04 5 0.1392537E-05 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 2 1 0 0.1474794E-18 1 0.7669910E-02 2 0.1834565E-02 3 0.1718907E-03 4 0.1918658E-05 5 0.1154413E-06 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 2 2 0 0.7651155E-16 1 0.3023813E-02 2 0.2080300E-02 3 0.1703862E-03 4 0.1135973E-04 5 0.3299666E-06 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 -4 0 0.4674693E-16 1 0.8235795E-06 2 0.4035321E-06 3 0.9204341E-07 4 0.3204354E-08 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 -3 0 0.3211789E-08 1 0.2719359E-07 2 0.5949179E-07 3 0.1674449E-06 4 0.4792962E-08 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 -2 0 0.3079564E-16 1 0.4055073E-04 2 0.1237908E-05 3 0.1769014E-06 4 0.7829396E-08 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 -1 0 0.1720965E-16 1 0.3997288E-03 2 0.2439512E-04 3 0.2938206E-05 4 0.1152531E-07 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 0 0 0.3920157E-02 1 0.2705629E-02 2 0.8222623E-04 3 0.1659211E-05 4 0.1478628E-07 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 1 0 0.1636236E-16 1 0.3997288E-03 2 0.2439512E-04 3 0.2938206E-05 4 0.1152531E-07 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 2 0 0.1681306E-16 1 0.4055073E-04 2 0.1237908E-05 3 0.1769014E-06 4 0.7829394E-08 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 3 0 0.3211787E-08 1 0.2719360E-07 2 0.5949180E-07 3 0.1674449E-06 4 0.4792965E-08 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 4 0 0.3344331E-16 1 0.8235796E-06 2 0.4035321E-06 3 0.9204344E-07 4 0.3204357E-08 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 sum of the probabilities = 0.9923235 average vibrational energy (ev) = 0.000000 average rotational energy (ev) = 0.035769 average diffraction energy (ev) = 0.006364 the reaction probability = 0.7676459D-02 $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ total energy = -0.45789909D+01 trans energy = 0.26428571D+00 trans energy in z = 0.26428571D+00 total momentum = 0.84480953D+01 $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ ************************************ rotation-diffraction summed probabilities ************************************ v probability av edif av erot 0 0.1006137E+01 0.9705489E-02 0.3919111E-01 1 0.0000000E+00 0.0000000E+00 0.0000000E+00 ************************************ diffraction summed probabilities ************************************ v irot j m probability 0 21 0 0 0.1698225E+00 0 13 2 -2 0.1102878E-01 0 17 2 -1 0.2774511E-01 0 22 2 0 0.7262701E+00 0 26 2 1 0.2774511E-01 0 30 2 2 0.1102878E-01 0 7 4 -4 0.3641177E-05 0 10 4 -3 0.1287311E-05 0 14 4 -2 0.1169128E-03 0 18 4 -1 0.2631975E-02 0 23 4 0 0.2698851E-01 0 27 4 1 0.2631975E-02 0 31 4 2 0.1169128E-03 0 34 4 3 0.1287312E-05 0 37 4 4 0.3641178E-05 0 3 6 -6 0.6389475E-08 0 5 6 -5 0.1413886E-09 0 8 6 -4 0.8327099E-09 0 11 6 -3 0.4199236E-08 0 15 6 -2 0.8294686E-08 0 19 6 -1 0.1515796E-07 0 24 6 0 0.2813247E-06 0 28 6 1 0.1515796E-07 0 32 6 2 0.8294685E-08 0 35 6 3 0.4199235E-08 0 38 6 4 0.8327101E-09 0 40 6 5 0.1413885E-09 0 42 6 6 0.6389476E-08 0 1 8 -8 0.0000000E+00 0 2 8 -7 0.0000000E+00 0 4 8 -6 0.0000000E+00 0 6 8 -5 0.0000000E+00 0 9 8 -4 0.0000000E+00 0 12 8 -3 0.0000000E+00 0 16 8 -2 0.0000000E+00 0 20 8 -1 0.0000000E+00 0 25 8 0 0.0000000E+00 0 29 8 1 0.0000000E+00 0 33 8 2 0.0000000E+00 0 36 8 3 0.0000000E+00 0 39 8 4 0.0000000E+00 0 41 8 5 0.0000000E+00 0 43 8 6 0.0000000E+00 0 44 8 7 0.0000000E+00 0 45 8 8 0.0000000E+00 1 21 0 0 0.0000000E+00 1 13 2 -2 0.0000000E+00 1 17 2 -1 0.0000000E+00 1 22 2 0 0.0000000E+00 1 26 2 1 0.0000000E+00 1 30 2 2 0.0000000E+00 1 7 4 -4 0.0000000E+00 1 10 4 -3 0.0000000E+00 1 14 4 -2 0.0000000E+00 1 18 4 -1 0.0000000E+00 1 23 4 0 0.0000000E+00 1 27 4 1 0.0000000E+00 1 31 4 2 0.0000000E+00 1 34 4 3 0.0000000E+00 1 37 4 4 0.0000000E+00 1 3 6 -6 0.0000000E+00 1 5 6 -5 0.0000000E+00 1 8 6 -4 0.0000000E+00 1 11 6 -3 0.0000000E+00 1 15 6 -2 0.0000000E+00 1 19 6 -1 0.0000000E+00 1 24 6 0 0.0000000E+00 1 28 6 1 0.0000000E+00 1 32 6 2 0.0000000E+00 1 35 6 3 0.0000000E+00 1 38 6 4 0.0000000E+00 1 40 6 5 0.0000000E+00 1 42 6 6 0.0000000E+00 1 1 8 -8 0.0000000E+00 1 2 8 -7 0.0000000E+00 1 4 8 -6 0.0000000E+00 1 6 8 -5 0.0000000E+00 1 9 8 -4 0.0000000E+00 1 12 8 -3 0.0000000E+00 1 16 8 -2 0.0000000E+00 1 20 8 -1 0.0000000E+00 1 25 8 0 0.0000000E+00 1 29 8 1 0.0000000E+00 1 33 8 2 0.0000000E+00 1 36 8 3 0.0000000E+00 1 39 8 4 0.0000000E+00 1 41 8 5 0.0000000E+00 1 43 8 6 0.0000000E+00 1 44 8 7 0.0000000E+00 1 45 8 8 0.0000000E+00 ************************************ probabilities as function of diffraction order ************************************ v, j, mj = 0 0 0 0 0.3416492E-01 1 0.1095606E-01 2 0.8299936E-01 3 0.3916600E-01 4 0.2506035E-02 5 0.3002159E-04 6 0.1280739E-06 7 0.9093950E-10 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 2 -2 0 0.8447228E-15 1 0.3048166E-02 2 0.6562161E-02 3 0.1360539E-02 4 0.5764163E-04 5 0.2483973E-06 6 0.2190674E-07 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 2 -1 0 0.3750268E-16 1 0.2057284E-01 2 0.6281326E-02 3 0.8604077E-03 4 0.2972165E-04 5 0.7821002E-06 6 0.3341810E-07 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 2 0 0 0.5410773E+00 1 0.1284589E+00 2 0.4088126E-01 3 0.1512266E-01 4 0.7247263E-03 5 0.5119150E-05 6 0.1835451E-06 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 2 1 0 0.5200056E-16 1 0.2057284E-01 2 0.6281326E-02 3 0.8604077E-03 4 0.2972165E-04 5 0.7821002E-06 6 0.3341810E-07 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 2 2 0 0.2903957E-15 1 0.3048166E-02 2 0.6562161E-02 3 0.1360539E-02 4 0.5764163E-04 5 0.2483973E-06 6 0.2190674E-07 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 -4 0 0.1343846E-16 1 0.2116485E-05 2 0.4950610E-06 3 0.2189630E-06 4 0.7963288E-06 5 0.1433966E-07 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 -3 0 0.1966558E-07 1 0.1181520E-06 2 0.3931447E-06 3 0.6127361E-06 4 0.1347247E-06 5 0.8888081E-08 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 -2 0 0.2293422E-16 1 0.1135773E-03 2 0.2820516E-06 3 0.2894584E-05 4 0.1445756E-06 5 0.1432227E-07 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 -1 0 0.5704580E-17 1 0.2425964E-02 2 0.1996652E-03 3 0.5259287E-05 4 0.1068655E-05 5 0.1696970E-07 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 0 0 0.1529702E-01 1 0.1145873E-01 2 0.2103549E-03 3 0.1907409E-04 4 0.3316675E-05 5 0.1322227E-07 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 1 0 0.1949604E-17 1 0.2425964E-02 2 0.1996652E-03 3 0.5259287E-05 4 0.1068655E-05 5 0.1696970E-07 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 2 0 0.2242809E-17 1 0.1135773E-03 2 0.2820520E-06 3 0.2894584E-05 4 0.1445756E-06 5 0.1432227E-07 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 3 0 0.1966594E-07 1 0.1181524E-06 2 0.3931446E-06 3 0.6127361E-06 4 0.1347247E-06 5 0.8888084E-08 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 4 0 0.1500937E-16 1 0.2116485E-05 2 0.4950612E-06 3 0.2189631E-06 4 0.7963288E-06 5 0.1433966E-07 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 -6 0 0.3836667E-08 1 0.2552809E-08 2 0.0000000E+00 3 0.0000000E+00 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 -5 0 0.2487801E-17 1 0.1413886E-09 2 0.0000000E+00 3 0.0000000E+00 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 -4 0 0.3367403E-17 1 0.8327099E-09 2 0.0000000E+00 3 0.0000000E+00 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 -3 0 0.1489962E-08 1 0.2709273E-08 2 0.0000000E+00 3 0.0000000E+00 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 -2 0 0.2580902E-16 1 0.8294686E-08 2 0.0000000E+00 3 0.0000000E+00 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 -1 0 0.3431121E-17 1 0.1515796E-07 2 0.0000000E+00 3 0.0000000E+00 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 0 0 0.1818221E-06 1 0.9950263E-07 2 0.0000000E+00 3 0.0000000E+00 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 1 0 0.2716559E-17 1 0.1515796E-07 2 0.0000000E+00 3 0.0000000E+00 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 2 0 0.2635292E-16 1 0.8294685E-08 2 0.0000000E+00 3 0.0000000E+00 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 3 0 0.1489962E-08 1 0.2709274E-08 2 0.0000000E+00 3 0.0000000E+00 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 4 0 0.2445864E-17 1 0.8327101E-09 2 0.0000000E+00 3 0.0000000E+00 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 5 0 0.2907808E-17 1 0.1413885E-09 2 0.0000000E+00 3 0.0000000E+00 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 6 0 0.3836667E-08 1 0.2552809E-08 2 0.0000000E+00 3 0.0000000E+00 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 sum of the probabilities = 1.0061369 average vibrational energy (ev) = 0.000000 average rotational energy (ev) = 0.039191 average diffraction energy (ev) = 0.009705 the reaction probability = -0.6136941D-02 $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ total energy = -0.45218481D+01 trans energy = 0.32142857D+00 trans energy in z = 0.32142857D+00 total momentum = 0.93167448D+01 $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ ************************************ rotation-diffraction summed probabilities ************************************ v probability av edif av erot 0 0.9988591E+00 0.1401290E-01 0.4645063E-01 1 0.0000000E+00 0.0000000E+00 0.0000000E+00 ************************************ diffraction summed probabilities ************************************ v irot j m probability 0 21 0 0 0.1425346E+00 0 13 2 -2 0.2389548E-01 0 17 2 -1 0.5507703E-01 0 22 2 0 0.6046095E+00 0 26 2 1 0.5507703E-01 0 30 2 2 0.2389548E-01 0 7 4 -4 0.6914964E-05 0 10 4 -3 0.8444958E-05 0 14 4 -2 0.4781361E-03 0 18 4 -1 0.1127400E-01 0 23 4 0 0.7020722E-01 0 27 4 1 0.1127400E-01 0 31 4 2 0.4781361E-03 0 34 4 3 0.8444982E-05 0 37 4 4 0.6914974E-05 0 3 6 -6 0.8862456E-07 0 5 6 -5 0.3587984E-07 0 8 6 -4 0.5307879E-07 0 11 6 -3 0.1471906E-06 0 15 6 -2 0.5923610E-06 0 19 6 -1 0.4371162E-05 0 24 6 0 0.1730422E-04 0 28 6 1 0.4371162E-05 0 32 6 2 0.5923609E-06 0 35 6 3 0.1471906E-06 0 38 6 4 0.5307882E-07 0 40 6 5 0.3587984E-07 0 42 6 6 0.8862453E-07 0 1 8 -8 0.0000000E+00 0 2 8 -7 0.0000000E+00 0 4 8 -6 0.0000000E+00 0 6 8 -5 0.0000000E+00 0 9 8 -4 0.0000000E+00 0 12 8 -3 0.0000000E+00 0 16 8 -2 0.0000000E+00 0 20 8 -1 0.0000000E+00 0 25 8 0 0.0000000E+00 0 29 8 1 0.0000000E+00 0 33 8 2 0.0000000E+00 0 36 8 3 0.0000000E+00 0 39 8 4 0.0000000E+00 0 41 8 5 0.0000000E+00 0 43 8 6 0.0000000E+00 0 44 8 7 0.0000000E+00 0 45 8 8 0.0000000E+00 1 21 0 0 0.0000000E+00 1 13 2 -2 0.0000000E+00 1 17 2 -1 0.0000000E+00 1 22 2 0 0.0000000E+00 1 26 2 1 0.0000000E+00 1 30 2 2 0.0000000E+00 1 7 4 -4 0.0000000E+00 1 10 4 -3 0.0000000E+00 1 14 4 -2 0.0000000E+00 1 18 4 -1 0.0000000E+00 1 23 4 0 0.0000000E+00 1 27 4 1 0.0000000E+00 1 31 4 2 0.0000000E+00 1 34 4 3 0.0000000E+00 1 37 4 4 0.0000000E+00 1 3 6 -6 0.0000000E+00 1 5 6 -5 0.0000000E+00 1 8 6 -4 0.0000000E+00 1 11 6 -3 0.0000000E+00 1 15 6 -2 0.0000000E+00 1 19 6 -1 0.0000000E+00 1 24 6 0 0.0000000E+00 1 28 6 1 0.0000000E+00 1 32 6 2 0.0000000E+00 1 35 6 3 0.0000000E+00 1 38 6 4 0.0000000E+00 1 40 6 5 0.0000000E+00 1 42 6 6 0.0000000E+00 1 1 8 -8 0.0000000E+00 1 2 8 -7 0.0000000E+00 1 4 8 -6 0.0000000E+00 1 6 8 -5 0.0000000E+00 1 9 8 -4 0.0000000E+00 1 12 8 -3 0.0000000E+00 1 16 8 -2 0.0000000E+00 1 20 8 -1 0.0000000E+00 1 25 8 0 0.0000000E+00 1 29 8 1 0.0000000E+00 1 33 8 2 0.0000000E+00 1 36 8 3 0.0000000E+00 1 39 8 4 0.0000000E+00 1 41 8 5 0.0000000E+00 1 43 8 6 0.0000000E+00 1 44 8 7 0.0000000E+00 1 45 8 8 0.0000000E+00 ************************************ probabilities as function of diffraction order ************************************ v, j, mj = 0 0 0 0 0.2495575E-01 1 0.1529909E-02 2 0.3986004E-01 3 0.6439946E-01 4 0.1145055E-01 5 0.3374908E-03 6 0.1366974E-05 7 0.9077546E-08 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 2 -2 0 0.1479185E-13 1 0.2230576E-02 2 0.1449206E-01 3 0.6653873E-02 4 0.5133636E-03 5 0.5532546E-05 6 0.7235873E-07 7 0.1071498E-08 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 2 -1 0 0.3129221E-15 1 0.3739766E-01 2 0.1484242E-01 3 0.2667071E-02 4 0.1667230E-03 5 0.2933285E-05 6 0.2219897E-06 7 0.2289625E-08 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 2 0 0 0.4105769E+00 1 0.1502367E+00 2 0.1674035E-01 3 0.2326963E-01 4 0.3706830E-02 5 0.7880784E-04 6 0.1625199E-06 7 0.7532416E-08 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 2 1 0 0.6399659E-15 1 0.3739766E-01 2 0.1484242E-01 3 0.2667071E-02 4 0.1667230E-03 5 0.2933285E-05 6 0.2219896E-06 7 0.2289625E-08 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 2 2 0 0.1340009E-13 1 0.2230576E-02 2 0.1449206E-01 3 0.6653873E-02 4 0.5133636E-03 5 0.5532546E-05 6 0.7235871E-07 7 0.1071497E-08 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 -4 0 0.8449879E-16 1 0.4275046E-05 2 0.1749666E-05 3 0.2511679E-06 4 0.5528424E-06 5 0.8617923E-07 6 0.6298288E-10 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 -3 0 0.6578932E-07 1 0.5580665E-06 2 0.3602008E-05 3 0.3424853E-05 4 0.5663182E-06 5 0.2278446E-06 6 0.7759830E-10 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 -2 0 0.8898630E-15 1 0.3155784E-03 2 0.1066715E-03 3 0.5414631E-04 4 0.1637128E-05 5 0.1023949E-06 6 0.3864120E-09 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 -1 0 0.1421267E-15 1 0.1001337E-01 2 0.1214458E-02 3 0.4171952E-04 4 0.3879908E-05 5 0.5724983E-06 6 0.1308767E-08 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 0 0 0.4051638E-01 1 0.2908183E-01 2 0.4981155E-03 3 0.9201885E-04 4 0.1824837E-04 5 0.6234135E-06 6 0.2373900E-10 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 1 0 0.1308860E-15 1 0.1001337E-01 2 0.1214458E-02 3 0.4171952E-04 4 0.3879908E-05 5 0.5724983E-06 6 0.1308767E-08 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 2 0 0.4660815E-15 1 0.3155784E-03 2 0.1066715E-03 3 0.5414631E-04 4 0.1637129E-05 5 0.1023949E-06 6 0.3864122E-09 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 3 0 0.6579840E-07 1 0.5580808E-06 2 0.3602009E-05 3 0.3424853E-05 4 0.5663182E-06 5 0.2278446E-06 6 0.7759805E-10 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 4 0 0.1620475E-15 1 0.4275048E-05 2 0.1749672E-05 3 0.2511684E-06 4 0.5528423E-06 5 0.8617926E-07 6 0.6298292E-10 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 -6 0 0.1069921E-07 1 0.3163937E-07 2 0.4548776E-07 3 0.7982201E-09 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 -5 0 0.1898368E-16 1 0.3958976E-08 2 0.3070568E-07 3 0.1215186E-08 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 -4 0 0.3831114E-16 1 0.2738595E-07 2 0.2300331E-07 3 0.2689523E-08 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 -3 0 0.7192347E-08 1 0.4918230E-07 2 0.6043841E-07 3 0.3037753E-07 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 -2 0 0.3265467E-17 1 0.3051952E-06 2 0.2750686E-06 3 0.1209720E-07 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 -1 0 0.8370710E-17 1 0.1250773E-05 2 0.2947825E-05 3 0.1725636E-06 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 0 0 0.8776788E-05 1 0.6087549E-05 2 0.2339145E-05 3 0.1007342E-06 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 1 0 0.6322615E-17 1 0.1250773E-05 2 0.2947825E-05 3 0.1725636E-06 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 2 0 0.6574804E-17 1 0.3051952E-06 2 0.2750685E-06 3 0.1209720E-07 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 3 0 0.7192358E-08 1 0.4918230E-07 2 0.6043842E-07 3 0.3037753E-07 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 4 0 0.3143333E-16 1 0.2738597E-07 2 0.2300332E-07 3 0.2689527E-08 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 5 0 0.1620542E-16 1 0.3958975E-08 2 0.3070568E-07 3 0.1215186E-08 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 6 0 0.1069921E-07 1 0.3163935E-07 2 0.4548775E-07 3 0.7982200E-09 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 sum of the probabilities = 0.9988591 average vibrational energy (ev) = 0.000000 average rotational energy (ev) = 0.046451 average diffraction energy (ev) = 0.014013 the reaction probability = 0.1140858D-02 $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ total energy = -0.44647052D+01 trans energy = 0.37857143D+00 trans energy in z = 0.37857143D+00 total momentum = 0.10111041D+02 $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ ************************************ rotation-diffraction summed probabilities ************************************ v probability av edif av erot 0 0.9992665E+00 0.1892500E-01 0.5348183E-01 1 0.0000000E+00 0.0000000E+00 0.0000000E+00 ************************************ diffraction summed probabilities ************************************ v irot j m probability 0 21 0 0 0.1547393E+00 0 13 2 -2 0.4330715E-01 0 17 2 -1 0.7309357E-01 0 22 2 0 0.4425555E+00 0 26 2 1 0.7309357E-01 0 30 2 2 0.4330715E-01 0 7 4 -4 0.1747856E-04 0 10 4 -3 0.5815267E-04 0 14 4 -2 0.2349843E-02 0 18 4 -1 0.3009065E-01 0 23 4 0 0.1037519E+00 0 27 4 1 0.3009065E-01 0 31 4 2 0.2349843E-02 0 34 4 3 0.5815287E-04 0 37 4 4 0.1747863E-04 0 3 6 -6 0.5282894E-07 0 5 6 -5 0.6583465E-07 0 8 6 -4 0.1624557E-06 0 11 6 -3 0.3946963E-06 0 15 6 -2 0.4334347E-05 0 19 6 -1 0.6084520E-04 0 24 6 0 0.2543799E-03 0 28 6 1 0.6084520E-04 0 32 6 2 0.4334345E-05 0 35 6 3 0.3946990E-06 0 38 6 4 0.1624557E-06 0 40 6 5 0.6583464E-07 0 42 6 6 0.5282895E-07 0 1 8 -8 0.0000000E+00 0 2 8 -7 0.0000000E+00 0 4 8 -6 0.0000000E+00 0 6 8 -5 0.0000000E+00 0 9 8 -4 0.0000000E+00 0 12 8 -3 0.0000000E+00 0 16 8 -2 0.0000000E+00 0 20 8 -1 0.0000000E+00 0 25 8 0 0.0000000E+00 0 29 8 1 0.0000000E+00 0 33 8 2 0.0000000E+00 0 36 8 3 0.0000000E+00 0 39 8 4 0.0000000E+00 0 41 8 5 0.0000000E+00 0 43 8 6 0.0000000E+00 0 44 8 7 0.0000000E+00 0 45 8 8 0.0000000E+00 1 21 0 0 0.0000000E+00 1 13 2 -2 0.0000000E+00 1 17 2 -1 0.0000000E+00 1 22 2 0 0.0000000E+00 1 26 2 1 0.0000000E+00 1 30 2 2 0.0000000E+00 1 7 4 -4 0.0000000E+00 1 10 4 -3 0.0000000E+00 1 14 4 -2 0.0000000E+00 1 18 4 -1 0.0000000E+00 1 23 4 0 0.0000000E+00 1 27 4 1 0.0000000E+00 1 31 4 2 0.0000000E+00 1 34 4 3 0.0000000E+00 1 37 4 4 0.0000000E+00 1 3 6 -6 0.0000000E+00 1 5 6 -5 0.0000000E+00 1 8 6 -4 0.0000000E+00 1 11 6 -3 0.0000000E+00 1 15 6 -2 0.0000000E+00 1 19 6 -1 0.0000000E+00 1 24 6 0 0.0000000E+00 1 28 6 1 0.0000000E+00 1 32 6 2 0.0000000E+00 1 35 6 3 0.0000000E+00 1 38 6 4 0.0000000E+00 1 40 6 5 0.0000000E+00 1 42 6 6 0.0000000E+00 1 1 8 -8 0.0000000E+00 1 2 8 -7 0.0000000E+00 1 4 8 -6 0.0000000E+00 1 6 8 -5 0.0000000E+00 1 9 8 -4 0.0000000E+00 1 12 8 -3 0.0000000E+00 1 16 8 -2 0.0000000E+00 1 20 8 -1 0.0000000E+00 1 25 8 0 0.0000000E+00 1 29 8 1 0.0000000E+00 1 33 8 2 0.0000000E+00 1 36 8 3 0.0000000E+00 1 39 8 4 0.0000000E+00 1 41 8 5 0.0000000E+00 1 43 8 6 0.0000000E+00 1 44 8 7 0.0000000E+00 1 45 8 8 0.0000000E+00 ************************************ probabilities as function of diffraction order ************************************ v, j, mj = 0 0 0 0 0.4911553E-01 1 0.5439181E-02 2 0.1524882E-01 3 0.5816671E-01 4 0.2497957E-01 5 0.1767578E-02 6 0.2178432E-04 7 0.1205038E-06 8 0.8261857E-09 9 0.0000000E+00 v, j, mj = 0 2 -2 0 0.1674767E-12 1 0.1986172E-02 2 0.1959729E-01 3 0.1857445E-01 4 0.3057151E-02 5 0.9161938E-04 6 0.4490492E-06 7 0.1406429E-07 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 2 -1 0 0.2533541E-16 1 0.4205516E-01 2 0.2442279E-01 3 0.6054030E-02 4 0.5470633E-03 5 0.1432777E-04 6 0.1527241E-06 7 0.3826222E-07 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 2 0 0 0.2427803E+00 1 0.1558551E+00 2 0.2044196E-01 3 0.1474125E-01 4 0.8229575E-02 5 0.5033494E-03 6 0.3983850E-05 7 0.2199148E-07 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 2 1 0 0.3027372E-14 1 0.4205516E-01 2 0.2442279E-01 3 0.6054030E-02 4 0.5470634E-03 5 0.1432777E-04 6 0.1527241E-06 7 0.3826221E-07 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 2 2 0 0.1098736E-12 1 0.1986173E-02 2 0.1959729E-01 3 0.1857445E-01 4 0.3057151E-02 5 0.9161939E-04 6 0.4490496E-06 7 0.1406428E-07 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 -4 0 0.6310112E-14 1 0.1027763E-04 2 0.5504365E-05 3 0.6790826E-06 4 0.5214132E-06 5 0.4733913E-06 6 0.2268269E-07 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 -3 0 0.1192272E-06 1 0.1237274E-05 2 0.3478607E-04 3 0.1988112E-04 4 0.1831362E-05 5 0.2577920E-06 6 0.3982562E-07 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 -2 0 0.2699040E-13 1 0.9863989E-03 2 0.9544279E-03 3 0.3726357E-03 4 0.3593273E-04 5 0.3862912E-06 6 0.6126449E-07 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 -1 0 0.1341552E-14 1 0.2634908E-01 2 0.3570918E-02 3 0.1565272E-03 4 0.1302236E-04 5 0.9726520E-06 6 0.1275922E-06 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 0 0 0.7096516E-01 1 0.3205918E-01 2 0.6111688E-03 3 0.7085829E-04 4 0.4336210E-04 5 0.2091848E-05 6 0.4236915E-07 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 1 0 0.2018400E-14 1 0.2634908E-01 2 0.3570918E-02 3 0.1565272E-03 4 0.1302236E-04 5 0.9726520E-06 6 0.1275923E-06 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 2 0 0.2341791E-13 1 0.9863988E-03 2 0.9544279E-03 3 0.3726357E-03 4 0.3593274E-04 5 0.3862913E-06 6 0.6126440E-07 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 3 0 0.1192784E-06 1 0.1237349E-05 2 0.3478615E-04 3 0.1988112E-04 4 0.1831363E-05 5 0.2577921E-06 6 0.3982562E-07 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 4 0 0.1077523E-13 1 0.1027763E-04 2 0.5504446E-05 3 0.6790674E-06 4 0.5214108E-06 5 0.4733910E-06 6 0.2268269E-07 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 -6 0 0.1149778E-07 1 0.2252876E-07 2 0.7056360E-08 3 0.1104670E-07 4 0.6993359E-09 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 -5 0 0.2188013E-17 1 0.3351701E-08 2 0.1628153E-07 3 0.3718375E-07 4 0.9017669E-08 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 -4 0 0.1441491E-17 1 0.6355816E-07 2 0.2025462E-07 3 0.4737672E-07 4 0.3126620E-07 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 -3 0 0.5801436E-07 1 0.8707472E-07 2 0.9339685E-07 3 0.1248086E-06 4 0.3140181E-07 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 -2 0 0.3701524E-16 1 0.2081574E-05 2 0.1528731E-05 3 0.6768018E-06 4 0.4724025E-07 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 -1 0 0.6078829E-17 1 0.4744598E-04 2 0.1270278E-04 3 0.6640072E-06 4 0.3243178E-07 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 0 0 0.1069448E-03 1 0.1368830E-03 2 0.1042464E-04 3 0.9346681E-07 4 0.3396650E-07 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 1 0 0.3340478E-16 1 0.4744598E-04 2 0.1270278E-04 3 0.6640071E-06 4 0.3243177E-07 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 2 0 0.6314058E-16 1 0.2081573E-05 2 0.1528730E-05 3 0.6768018E-06 4 0.4724024E-07 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 3 0 0.5801661E-07 1 0.8707527E-07 2 0.9339669E-07 3 0.1248086E-06 4 0.3140182E-07 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 4 0 0.2659523E-17 1 0.6355810E-07 2 0.2025451E-07 3 0.4737675E-07 4 0.3126629E-07 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 5 0 0.7358495E-17 1 0.3351685E-08 2 0.1628149E-07 3 0.3718380E-07 4 0.9017668E-08 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 6 0 0.1149779E-07 1 0.2252875E-07 2 0.7056370E-08 3 0.1104669E-07 4 0.6993368E-09 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 sum of the probabilities = 0.9992665 average vibrational energy (ev) = 0.000000 average rotational energy (ev) = 0.053482 average diffraction energy (ev) = 0.018925 the reaction probability = 0.7335500D-03 $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ total energy = -0.44075623D+01 trans energy = 0.43571429D+00 trans energy in z = 0.43571429D+00 total momentum = 0.10847330D+02 $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ ************************************ rotation-diffraction summed probabilities ************************************ v probability av edif av erot 0 0.1002384E+01 0.2380481E-01 0.5903972E-01 1 0.0000000E+00 0.0000000E+00 0.0000000E+00 ************************************ diffraction summed probabilities ************************************ v irot j m probability 0 21 0 0 0.1697712E+00 0 13 2 -2 0.6440133E-01 0 17 2 -1 0.7648028E-01 0 22 2 0 0.3225270E+00 0 26 2 1 0.7648028E-01 0 30 2 2 0.6440133E-01 0 7 4 -4 0.5344894E-04 0 10 4 -3 0.2273802E-03 0 14 4 -2 0.6060345E-02 0 18 4 -1 0.5037426E-01 0 23 4 0 0.1120822E+00 0 27 4 1 0.5037426E-01 0 31 4 2 0.6060345E-02 0 34 4 3 0.2273808E-03 0 37 4 4 0.5344949E-04 0 3 6 -6 0.9589957E-07 0 5 6 -5 0.1038402E-06 0 8 6 -4 0.3982583E-06 0 11 6 -3 0.1006993E-05 0 15 6 -2 0.5241868E-04 0 19 6 -1 0.5907624E-03 0 24 6 0 0.1519777E-02 0 28 6 1 0.5907624E-03 0 32 6 2 0.5241867E-04 0 35 6 3 0.1007008E-05 0 38 6 4 0.3982588E-06 0 40 6 5 0.1038388E-06 0 42 6 6 0.9589995E-07 0 1 8 -8 0.0000000E+00 0 2 8 -7 0.0000000E+00 0 4 8 -6 0.0000000E+00 0 6 8 -5 0.0000000E+00 0 9 8 -4 0.0000000E+00 0 12 8 -3 0.0000000E+00 0 16 8 -2 0.0000000E+00 0 20 8 -1 0.0000000E+00 0 25 8 0 0.0000000E+00 0 29 8 1 0.0000000E+00 0 33 8 2 0.0000000E+00 0 36 8 3 0.0000000E+00 0 39 8 4 0.0000000E+00 0 41 8 5 0.0000000E+00 0 43 8 6 0.0000000E+00 0 44 8 7 0.0000000E+00 0 45 8 8 0.0000000E+00 1 21 0 0 0.0000000E+00 1 13 2 -2 0.0000000E+00 1 17 2 -1 0.0000000E+00 1 22 2 0 0.0000000E+00 1 26 2 1 0.0000000E+00 1 30 2 2 0.0000000E+00 1 7 4 -4 0.0000000E+00 1 10 4 -3 0.0000000E+00 1 14 4 -2 0.0000000E+00 1 18 4 -1 0.0000000E+00 1 23 4 0 0.0000000E+00 1 27 4 1 0.0000000E+00 1 31 4 2 0.0000000E+00 1 34 4 3 0.0000000E+00 1 37 4 4 0.0000000E+00 1 3 6 -6 0.0000000E+00 1 5 6 -5 0.0000000E+00 1 8 6 -4 0.0000000E+00 1 11 6 -3 0.0000000E+00 1 15 6 -2 0.0000000E+00 1 19 6 -1 0.0000000E+00 1 24 6 0 0.0000000E+00 1 28 6 1 0.0000000E+00 1 32 6 2 0.0000000E+00 1 35 6 3 0.0000000E+00 1 38 6 4 0.0000000E+00 1 40 6 5 0.0000000E+00 1 42 6 6 0.0000000E+00 1 1 8 -8 0.0000000E+00 1 2 8 -7 0.0000000E+00 1 4 8 -6 0.0000000E+00 1 6 8 -5 0.0000000E+00 1 9 8 -4 0.0000000E+00 1 12 8 -3 0.0000000E+00 1 16 8 -2 0.0000000E+00 1 20 8 -1 0.0000000E+00 1 25 8 0 0.0000000E+00 1 29 8 1 0.0000000E+00 1 33 8 2 0.0000000E+00 1 36 8 3 0.0000000E+00 1 39 8 4 0.0000000E+00 1 41 8 5 0.0000000E+00 1 43 8 6 0.0000000E+00 1 44 8 7 0.0000000E+00 1 45 8 8 0.0000000E+00 ************************************ probabilities as function of diffraction order ************************************ v, j, mj = 0 0 0 0 0.6827242E-01 1 0.4812505E-02 2 0.1952024E-01 3 0.4249068E-01 4 0.3001866E-01 5 0.4517508E-02 6 0.1383121E-03 7 0.9026539E-06 8 0.1021450E-07 9 0.0000000E+00 v, j, mj = 0 2 -2 0 0.8607021E-12 1 0.2984803E-02 2 0.1982329E-01 3 0.3110298E-01 4 0.9784342E-02 5 0.6971376E-03 6 0.8711394E-05 7 0.6607715E-07 8 0.1410425E-08 9 0.0000000E+00 v, j, mj = 0 2 -1 0 0.6997385E-14 1 0.3128957E-01 2 0.3524228E-01 3 0.8789898E-02 4 0.1105427E-02 5 0.5233337E-04 6 0.6406864E-06 7 0.1292656E-06 8 0.2084185E-08 9 0.0000000E+00 v, j, mj = 0 2 0 0 0.1057635E+00 1 0.1753568E+00 2 0.2672245E-01 3 0.4582754E-02 4 0.8668493E-02 5 0.1398285E-02 6 0.3453520E-04 7 0.1253987E-06 8 0.2840719E-08 9 0.0000000E+00 v, j, mj = 0 2 1 0 0.1280859E-13 1 0.3128957E-01 2 0.3524228E-01 3 0.8789898E-02 4 0.1105427E-02 5 0.5233335E-04 6 0.6406851E-06 7 0.1292655E-06 8 0.2084195E-08 9 0.0000000E+00 v, j, mj = 0 2 2 0 0.6785789E-12 1 0.2984803E-02 2 0.1982329E-01 3 0.3110298E-01 4 0.9784342E-02 5 0.6971376E-03 6 0.8711399E-05 7 0.6607712E-07 8 0.1410423E-08 9 0.0000000E+00 v, j, mj = 0 4 -4 0 0.8219992E-13 1 0.2545781E-04 2 0.2077762E-04 3 0.6142441E-05 4 0.7532691E-06 5 0.2130482E-06 6 0.1006072E-06 7 0.4138501E-08 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 -3 0 0.2912662E-06 1 0.8587093E-05 2 0.1630105E-03 3 0.4787140E-04 4 0.7228314E-05 5 0.3433589E-06 6 0.3976473E-07 7 0.8493394E-08 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 -2 0 0.2903932E-12 1 0.2185770E-02 2 0.2652610E-02 3 0.1013855E-02 4 0.2005496E-03 5 0.7483152E-05 6 0.6868238E-07 7 0.9371076E-08 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 -1 0 0.2974719E-14 1 0.4577588E-01 2 0.4268136E-02 3 0.2911846E-03 4 0.3663141E-04 5 0.2315044E-05 6 0.1005786E-06 7 0.1226459E-07 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 0 0 0.9501640E-01 1 0.1252981E-01 2 0.4207437E-02 3 0.2930025E-03 4 0.2834966E-04 5 0.7037436E-05 6 0.1891185E-06 7 0.1296478E-07 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 1 0 0.1004762E-13 1 0.4577588E-01 2 0.4268136E-02 3 0.2911843E-03 4 0.3663145E-04 5 0.2315045E-05 6 0.1005785E-06 7 0.1226455E-07 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 2 0 0.2741424E-12 1 0.2185769E-02 2 0.2652610E-02 3 0.1013855E-02 4 0.2005497E-03 5 0.7483158E-05 6 0.6868225E-07 7 0.9371088E-08 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 3 0 0.2913032E-06 1 0.8587108E-05 2 0.1630110E-03 3 0.4787154E-04 4 0.7228314E-05 5 0.3433584E-06 6 0.3976490E-07 7 0.8493384E-08 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 4 0 0.1009852E-12 1 0.2545797E-04 2 0.2077810E-04 3 0.6142395E-05 4 0.7532298E-06 5 0.2130482E-06 6 0.1006071E-06 7 0.4138518E-08 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 -6 0 0.1660634E-08 1 0.2208254E-08 2 0.7218189E-07 3 0.9759381E-08 4 0.7374296E-08 5 0.2715114E-08 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 -5 0 0.1642986E-15 1 0.2521521E-07 2 0.1616796E-07 3 0.2489097E-07 4 0.3256811E-07 5 0.4997962E-08 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 -4 0 0.1376642E-15 1 0.1890805E-06 2 0.7738063E-07 3 0.3885551E-07 4 0.7597006E-07 5 0.1697164E-07 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 -3 0 0.6228044E-07 1 0.1495891E-06 2 0.5912951E-06 3 0.1597159E-06 4 0.3617752E-07 5 0.7934799E-08 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 -2 0 0.1368782E-14 1 0.2983119E-04 2 0.2111873E-04 3 0.1291015E-05 4 0.1730840E-06 5 0.4673148E-08 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 -1 0 0.9138559E-16 1 0.4866689E-03 2 0.1024263E-03 3 0.1465976E-05 4 0.1862594E-06 5 0.1495772E-07 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 0 0 0.7011277E-03 1 0.7672395E-03 2 0.4945612E-04 3 0.1744955E-05 4 0.2010348E-06 5 0.7863488E-08 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 1 0 0.8682327E-16 1 0.4866690E-03 2 0.1024263E-03 3 0.1465977E-05 4 0.1862590E-06 5 0.1495775E-07 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 2 0 0.1754031E-14 1 0.2983117E-04 2 0.2111873E-04 3 0.1291014E-05 4 0.1730841E-06 5 0.4673158E-08 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 3 0 0.6229221E-07 1 0.1495933E-06 2 0.5912945E-06 3 0.1597157E-06 4 0.3617754E-07 5 0.7934766E-08 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 4 0 0.4216997E-16 1 0.1890806E-06 2 0.7738071E-07 3 0.3885568E-07 4 0.7597012E-07 5 0.1697162E-07 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 5 0 0.2057045E-16 1 0.2521468E-07 2 0.1616720E-07 3 0.2489081E-07 4 0.3256816E-07 5 0.4997953E-08 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 6 0 0.1660574E-08 1 0.2208252E-08 2 0.7218225E-07 3 0.9759469E-08 4 0.7374313E-08 5 0.2715098E-08 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 sum of the probabilities = 1.0023839 average vibrational energy (ev) = 0.000000 average rotational energy (ev) = 0.059040 average diffraction energy (ev) = 0.023805 the reaction probability = -0.2383911D-02 $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ total energy = -0.43504195D+01 trans energy = 0.49285714D+00 trans energy in z = 0.49285714D+00 total momentum = 0.11536724D+02 $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ ************************************ rotation-diffraction summed probabilities ************************************ v probability av edif av erot 0 0.9998958E+00 0.2791845E-01 0.6218549E-01 1 0.4480751E-07 0.4536578E-02 0.0000000E+00 ************************************ diffraction summed probabilities ************************************ v irot j m probability 0 21 0 0 0.1981147E+00 0 13 2 -2 0.8282773E-01 0 17 2 -1 0.7645637E-01 0 22 2 0 0.2236447E+00 0 26 2 1 0.7645637E-01 0 30 2 2 0.8282773E-01 0 7 4 -4 0.1869650E-03 0 10 4 -3 0.3993935E-03 0 14 4 -2 0.9173388E-02 0 18 4 -1 0.5890133E-01 0 23 4 0 0.1113930E+00 0 27 4 1 0.5890132E-01 0 31 4 2 0.9173388E-02 0 34 4 3 0.3993948E-03 0 37 4 4 0.1869673E-03 0 3 6 -6 0.1750496E-06 0 5 6 -5 0.2122258E-06 0 8 6 -4 0.8045304E-06 0 11 6 -3 0.1347478E-04 0 15 6 -2 0.3367083E-03 0 19 6 -1 0.2564016E-02 0 24 6 0 0.5021686E-02 0 28 6 1 0.2564016E-02 0 32 6 2 0.3367083E-03 0 35 6 3 0.1347485E-04 0 38 6 4 0.8044991E-06 0 40 6 5 0.2122060E-06 0 42 6 6 0.1750536E-06 0 1 8 -8 0.2956798E-09 0 2 8 -7 0.1486376E-08 0 4 8 -6 0.1500111E-08 0 6 8 -5 0.2040478E-08 0 9 8 -4 0.2758011E-08 0 12 8 -3 0.1081402E-07 0 16 8 -2 0.5565638E-07 0 20 8 -1 0.1541203E-06 0 25 8 0 0.6987065E-07 0 29 8 1 0.1541205E-06 0 33 8 2 0.5565636E-07 0 36 8 3 0.1081428E-07 0 39 8 4 0.2757975E-08 0 41 8 5 0.2040520E-08 0 43 8 6 0.1500096E-08 0 44 8 7 0.1486371E-08 0 45 8 8 0.2956827E-09 1 21 0 0 0.4480751E-07 1 13 2 -2 0.0000000E+00 1 17 2 -1 0.0000000E+00 1 22 2 0 0.0000000E+00 1 26 2 1 0.0000000E+00 1 30 2 2 0.0000000E+00 1 7 4 -4 0.0000000E+00 1 10 4 -3 0.0000000E+00 1 14 4 -2 0.0000000E+00 1 18 4 -1 0.0000000E+00 1 23 4 0 0.0000000E+00 1 27 4 1 0.0000000E+00 1 31 4 2 0.0000000E+00 1 34 4 3 0.0000000E+00 1 37 4 4 0.0000000E+00 1 3 6 -6 0.0000000E+00 1 5 6 -5 0.0000000E+00 1 8 6 -4 0.0000000E+00 1 11 6 -3 0.0000000E+00 1 15 6 -2 0.0000000E+00 1 19 6 -1 0.0000000E+00 1 24 6 0 0.0000000E+00 1 28 6 1 0.0000000E+00 1 32 6 2 0.0000000E+00 1 35 6 3 0.0000000E+00 1 38 6 4 0.0000000E+00 1 40 6 5 0.0000000E+00 1 42 6 6 0.0000000E+00 1 1 8 -8 0.0000000E+00 1 2 8 -7 0.0000000E+00 1 4 8 -6 0.0000000E+00 1 6 8 -5 0.0000000E+00 1 9 8 -4 0.0000000E+00 1 12 8 -3 0.0000000E+00 1 16 8 -2 0.0000000E+00 1 20 8 -1 0.0000000E+00 1 25 8 0 0.0000000E+00 1 29 8 1 0.0000000E+00 1 33 8 2 0.0000000E+00 1 36 8 3 0.0000000E+00 1 39 8 4 0.0000000E+00 1 41 8 5 0.0000000E+00 1 43 8 6 0.0000000E+00 1 44 8 7 0.0000000E+00 1 45 8 8 0.0000000E+00 ************************************ probabilities as function of diffraction order ************************************ v, j, mj = 0 0 0 0 0.7616694E-01 1 0.1443172E-01 2 0.3863717E-01 3 0.3924552E-01 4 0.2366163E-01 5 0.5608032E-02 6 0.3596646E-03 7 0.3963886E-05 8 0.6824408E-08 9 0.5086876E-09 v, j, mj = 0 2 -2 0 0.3965836E-11 1 0.4659991E-02 2 0.2146112E-01 3 0.3673041E-01 4 0.1733652E-01 5 0.2560406E-02 6 0.7893623E-04 7 0.3428132E-06 8 0.4897990E-08 9 0.0000000E+00 v, j, mj = 0 2 -1 0 0.6404502E-13 1 0.1687911E-01 2 0.4898288E-01 3 0.9326528E-02 4 0.1169885E-02 5 0.9534296E-04 6 0.2389149E-05 7 0.2190434E-06 8 0.1982506E-07 9 0.0000000E+00 v, j, mj = 0 2 0 0 0.2761807E-01 1 0.1538903E+00 2 0.3031305E-01 3 0.4501948E-02 4 0.5487323E-02 5 0.1733709E-02 6 0.9963343E-04 7 0.6512274E-06 8 0.1260618E-07 9 0.0000000E+00 v, j, mj = 0 2 1 0 0.5474227E-13 1 0.1687911E-01 2 0.4898288E-01 3 0.9326528E-02 4 0.1169886E-02 5 0.9534294E-04 6 0.2389145E-05 7 0.2190438E-06 8 0.1982501E-07 9 0.0000000E+00 v, j, mj = 0 2 2 0 0.3291527E-11 1 0.4659991E-02 2 0.2146111E-01 3 0.3673041E-01 4 0.1733653E-01 5 0.2560406E-02 6 0.7893623E-04 7 0.3428137E-06 8 0.4897975E-08 9 0.0000000E+00 v, j, mj = 0 4 -4 0 0.5888757E-12 1 0.6245780E-04 2 0.8090954E-04 3 0.3962646E-04 4 0.3446094E-05 5 0.3805011E-06 6 0.1313669E-06 7 0.1325391E-07 8 0.8312995E-12 9 0.0000000E+00 v, j, mj = 0 4 -3 0 0.4937090E-06 1 0.4835804E-04 2 0.3107120E-03 3 0.2385773E-04 4 0.1366199E-04 5 0.2187032E-05 6 0.1111839E-06 7 0.1184571E-07 8 0.3668994E-11 9 0.0000000E+00 v, j, mj = 0 4 -2 0 0.1710565E-11 1 0.3309808E-02 2 0.3735359E-02 3 0.1576903E-02 4 0.5030512E-03 5 0.4741431E-04 6 0.8358226E-06 7 0.1653412E-07 8 0.7419283E-11 9 0.0000000E+00 v, j, mj = 0 4 -1 0 0.8015550E-14 1 0.5551729E-01 2 0.2851069E-02 3 0.4811266E-03 4 0.4754398E-04 5 0.4023431E-05 6 0.2034607E-06 7 0.6446298E-07 8 0.8098927E-11 9 0.0000000E+00 v, j, mj = 0 4 0 0 0.9942298E-01 1 0.1173652E-03 2 0.1057459E-01 3 0.1218884E-02 4 0.4625506E-04 5 0.1242457E-04 6 0.5212334E-06 7 0.5411411E-08 8 0.7286644E-11 9 0.0000000E+00 v, j, mj = 0 4 1 0 0.2758494E-13 1 0.5551729E-01 2 0.2851068E-02 3 0.4811261E-03 4 0.4754412E-04 5 0.4023431E-05 6 0.2034606E-06 7 0.6446313E-07 8 0.8098967E-11 9 0.0000000E+00 v, j, mj = 0 4 2 0 0.1628383E-11 1 0.3309808E-02 2 0.3735358E-02 3 0.1576904E-02 4 0.5030514E-03 5 0.4741435E-04 6 0.8358234E-06 7 0.1653410E-07 8 0.7419211E-11 9 0.0000000E+00 v, j, mj = 0 4 3 0 0.4935398E-06 1 0.4835776E-04 2 0.3107131E-03 3 0.2385837E-04 4 0.1366198E-04 5 0.2187023E-05 6 0.1111840E-06 7 0.1184566E-07 8 0.3668960E-11 9 0.0000000E+00 v, j, mj = 0 4 4 0 0.6794735E-12 1 0.6245831E-04 2 0.8091096E-04 3 0.3962680E-04 4 0.3446076E-05 5 0.3805047E-06 6 0.1313662E-06 7 0.1325385E-07 8 0.8312810E-12 9 0.0000000E+00 v, j, mj = 0 6 -6 0 0.1126620E-08 1 0.1515689E-07 2 0.5453266E-07 3 0.7954611E-07 4 0.1497262E-07 5 0.8637397E-08 6 0.1077252E-08 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 -5 0 0.1368778E-14 1 0.8126610E-07 2 0.2233407E-07 3 0.3929752E-07 4 0.4728396E-07 5 0.1874386E-07 6 0.3300313E-08 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 -4 0 0.2236781E-14 1 0.4841012E-06 2 0.9574816E-07 3 0.1535020E-06 4 0.3735037E-07 5 0.3122033E-07 6 0.2608392E-08 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 -3 0 0.1302935E-06 1 0.1843700E-05 2 0.1020646E-04 3 0.1205964E-05 4 0.5587731E-07 5 0.2974426E-07 6 0.2740125E-08 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 -2 0 0.1949231E-13 1 0.1962381E-03 2 0.1350652E-03 3 0.4978799E-05 4 0.3874501E-06 5 0.3615793E-07 6 0.2592330E-08 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 -1 0 0.7805053E-15 1 0.2259972E-02 2 0.3030539E-03 3 0.8660005E-06 4 0.9068970E-07 5 0.2733220E-07 6 0.5779884E-08 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 0 0 0.2410769E-02 1 0.2277344E-02 2 0.3192471E-03 3 0.1374171E-04 4 0.5382942E-06 5 0.4205648E-07 6 0.3665592E-08 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 1 0 0.5372151E-15 1 0.2259972E-02 2 0.3030539E-03 3 0.8659969E-06 4 0.9069138E-07 5 0.2733242E-07 6 0.5779879E-08 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 2 0 0.2080725E-13 1 0.1962381E-03 2 0.1350653E-03 3 0.4978792E-05 4 0.3874513E-06 5 0.3615777E-07 6 0.2592293E-08 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 3 0 0.1303315E-06 1 0.1843718E-05 2 0.1020647E-04 3 0.1205966E-05 4 0.5587939E-07 5 0.2974432E-07 6 0.2740139E-08 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 4 0 0.1061827E-14 1 0.4840958E-06 2 0.9572742E-07 3 0.1534972E-06 4 0.3734979E-07 5 0.3122045E-07 6 0.2608414E-08 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 5 0 0.1264551E-14 1 0.8126313E-07 2 0.2232268E-07 3 0.3929160E-07 4 0.4728441E-07 5 0.1874383E-07 6 0.3300347E-08 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 6 0 0.1126641E-08 1 0.1515845E-07 2 0.5453394E-07 3 0.7954684E-07 4 0.1497295E-07 5 0.8637528E-08 6 0.1077255E-08 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 8 -8 0 0.4875689E-17 1 0.2033280E-09 2 0.9235171E-10 3 0.0000000E+00 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 8 -7 0 0.7675011E-17 1 0.1233436E-08 2 0.2529402E-09 3 0.0000000E+00 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 8 -6 0 0.1805290E-09 1 0.5168338E-09 2 0.8027478E-09 3 0.0000000E+00 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 8 -5 0 0.6910342E-17 1 0.1271844E-08 2 0.7686333E-09 3 0.0000000E+00 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 8 -4 0 0.9858895E-17 1 0.2116191E-08 2 0.6418202E-09 3 0.0000000E+00 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 8 -3 0 0.1781492E-08 1 0.5512264E-08 2 0.3520261E-08 3 0.0000000E+00 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 8 -2 0 0.2501313E-17 1 0.1627757E-07 2 0.3937881E-07 3 0.0000000E+00 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 8 -1 0 0.6079887E-17 1 0.1449324E-06 2 0.9187879E-08 3 0.0000000E+00 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 8 0 0 0.4227096E-07 1 0.2682574E-08 2 0.2491711E-07 3 0.0000000E+00 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 8 1 0 0.8976636E-17 1 0.1449325E-06 2 0.9187941E-08 3 0.0000000E+00 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 8 2 0 0.2785360E-16 1 0.1627736E-07 2 0.3937900E-07 3 0.0000000E+00 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 8 3 0 0.1781598E-08 1 0.5512386E-08 2 0.3520301E-08 3 0.0000000E+00 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 8 4 0 0.9039406E-19 1 0.2116178E-08 2 0.6417970E-09 3 0.0000000E+00 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 8 5 0 0.2972920E-17 1 0.1271905E-08 2 0.7686152E-09 3 0.0000000E+00 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 8 6 0 0.1805192E-09 1 0.5168410E-09 2 0.8027361E-09 3 0.0000000E+00 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 8 7 0 0.8233415E-17 1 0.1233427E-08 2 0.2529437E-09 3 0.0000000E+00 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 8 8 0 0.1432168E-16 1 0.2033301E-09 2 0.9235257E-10 3 0.0000000E+00 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 1 0 0 0 0.2111290E-07 1 0.2320624E-07 2 0.4883654E-09 3 0.0000000E+00 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 sum of the probabilities = 0.9998958 average vibrational energy (ev) = 0.000000 average rotational energy (ev) = 0.062185 average diffraction energy (ev) = 0.027918 the reaction probability = 0.1041913D-03 etrans(icomin)= 0.151114 etrans(icomax)= 0.548327 etrans= 0.550000 CPU TIMES Total computation 94498.5935 (a) ... Propagating the wavefunction 92452.2508 (b) Setup time 1848.2704 Saving the wave function for rerun 45.8899 Calculating averages 4.3975 Calculating and saving BK-coeffs 9.1272 Asymptotic analysis 2.1640 Saving the flux coefficients 0.0000 Flux analysis 0.0000 ----------------------------------------------------- Sum 94362.0998 (a) ... FFTs along X and Y 4535.5029 Kinetic energy operation along Z 23839.6518 Kinetic energy operation along r 18435.5961 Potential energy multiplication 11911.5422 Legengre transforms 27228.3435 Shifting the wavefunction 1887.1113 Kinetic energy multiplications (xy) 426.3751 Absorbing the wavefunction 512.8362 Projection formalism 15.7626 Operations on specular grid 0.1620 ----------------------------------------------------- Sum 88792.8838 (b) ... Potential initialisation time 0.0000 Potential setup time 1818.3362 FFTs along X 2330.7353 FFTs along Y 2204.7677 Time spent on FGH for asympwf 0.4321 Ending date and time: Thu Jul 18 13:29:02 CEST 2019