Starting date and time: Fri Jul 19 21:23:48 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 20190719 at 212348.641 *** * 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: v0j4mj0-0.15eV-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: 4 * 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: 4 * 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 = 4 , 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 = 145 iz = 149 iz = 143 iz = 153 iz = 157 iz = 161 iz = 144 iz = 148 iz = 152 iz = 156 iz = 146 iz = 160 iz = 150 iz = 154 iz = 158 iz = 147 iz = 162 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 = 0.22090925E+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 -0.142767 0.1108407D-01 0.6766701D-03 1.0000000 1.4592222 0 1 -4.872088 -0.128295 0.1074900D-01 0.6544072D-03 1.0000000 1.4614064 0 2 -4.843277 -0.099483 0.1010829D-01 0.6120063D-03 1.0000000 1.4657641 0 3 -4.800385 -0.056592 0.9216637D-02 0.5533927D-03 1.0000000 1.4722741 0 4 -4.743793 0.000000 0.8146544D-02 0.4837088D-03 1.0000000 1.4809057 0 5 -4.673990 0.069803 0.6978806D-02 0.4085885D-03 1.0000000 1.4916191 0 6 -4.591560 0.152233 0.5792699D-02 0.3334277D-03 1.0000000 1.5043673 0 7 -4.497167 0.246626 0.4657444D-02 0.2627771D-03 1.0000000 1.5190968 0 8 -4.391538 0.352255 0.3626184D-02 0.1999469D-03 1.0000000 1.5357497 0 9 -4.275447 0.468346 0.2733089D-02 0.1468600D-03 1.0000000 1.5542650 0 10 -4.149699 0.594094 0.1993548D-02 0.1041307D-03 1.0000000 1.5745804 0 11 -4.015115 0.728678 0.1406814D-02 0.7131162D-04 1.0000000 1.5966338 0 12 -3.872520 0.871273 0.9601839D-03 0.4722808D-04 1.0000000 1.6203649 0 13 -3.722731 1.021062 0.6336524D-03 0.3032238D-04 1.0000000 1.6457168 0 14 -3.566546 1.177248 0.4042006D-03 0.1895074D-04 1.0000000 1.6726370 0 15 -3.404739 1.339054 0.2491495D-03 0.1159880D-04 1.0000000 1.7010784 0 16 -3.238056 1.505737 0.1483557D-03 0.7007247D-05 1.0000000 1.7310003 0 17 -3.067207 1.676586 0.8530722D-04 0.4216678D-05 1.0000000 1.7623681 0 18 -2.892866 1.850927 0.4735220D-04 0.2552000D-05 1.0000000 1.7951540 0 19 -2.715668 2.028125 0.2535977D-04 0.1570764D-05 1.0000000 1.8293366 0 20 -2.536212 2.207581 0.1309290D-04 0.9984743D-06 1.0000000 1.8649010 0 21 -2.355055 2.388738 0.6506324D-05 0.6687072D-06 1.0000000 1.9018391 0 22 -2.172720 2.571073 0.3103067D-05 0.4784094D-06 1.0000000 1.9401511 0 23 -1.989692 2.754101 0.1413474D-05 0.3609022D-06 1.0000000 1.9798469 0 24 -1.806422 2.937371 0.6108915D-06 0.2730916D-06 1.0000000 2.0209484 0 25 -1.623330 3.120463 0.2496658D-06 0.1905184D-06 1.0000000 2.0634922 0 26 -1.440808 3.302985 0.9869287D-07 0.1043847D-06 1.0000000 2.1075305 1 0 -4.377131 0.366663 0.2956956D-01 0.2094185D-02 1.0000000 1.5567653 1 1 -4.363394 0.380399 0.2872491D-01 0.2028557D-02 1.0000000 1.5589873 1 2 -4.336044 0.407749 0.2710458D-01 0.1903183D-02 1.0000000 1.5634221 1 3 -4.295327 0.448467 0.2483768D-01 0.1728998D-02 1.0000000 1.5700508 1 4 -4.241599 0.502194 0.2209741D-01 0.1520482D-02 1.0000000 1.5788466 1 5 -4.175323 0.568470 0.1908004D-01 0.1293749D-02 1.0000000 1.5897747 1 6 -4.097050 0.646743 0.1598258D-01 0.1064561D-02 1.0000000 1.6027943 1 7 -4.007410 0.736384 0.1298220D-01 0.8466080D-03 1.0000000 1.6178591 1 8 -3.907091 0.836703 0.1022065D-01 0.6502907D-03 1.0000000 1.6349192 1 9 -3.796830 0.946964 0.7795213D-02 0.4821432D-03 1.0000000 1.6539220 1 10 -3.677394 1.066399 0.5756893D-02 0.3448852D-03 1.0000000 1.6748131 1 11 -3.549570 1.194223 0.4114855D-02 0.2379758D-03 1.0000000 1.6975372 1 12 -3.414146 1.329647 0.2845305D-02 0.1584757D-03 1.0000000 1.7220385 1 13 -3.271907 1.471887 0.1902477D-02 0.1020129D-03 1.0000000 1.7482614 1 14 -3.123619 1.620174 0.1229541D-02 0.6367986D-04 1.0000000 1.7761507 1 15 -2.970025 1.773768 0.7677620D-03 0.3874540D-04 1.0000000 1.8056544 1 16 -2.811840 1.931953 0.4630331D-03 0.2312868D-04 1.0000000 1.8367256 1 17 -2.649741 2.094052 0.2696261D-03 0.1363161D-04 1.0000000 1.8693275 1 18 -2.484372 2.259421 0.1515515D-03 0.7964809D-05 1.0000000 1.9034382 1 19 -2.316341 2.427452 0.8220347D-04 0.4625799D-05 1.0000000 1.9390543 1 20 -2.146220 2.597573 0.4300803D-04 0.2699686D-05 1.0000000 1.9761940 1 21 -1.974553 2.769240 0.2167862D-04 0.1649070D-05 1.0000000 2.0148935 1 22 -1.801852 2.941941 0.1049672D-04 0.1143608D-05 1.0000000 2.0552011 1 23 -1.628604 3.115189 0.4849161D-05 0.9535120D-06 1.0000000 2.0971646 1 24 -1.455263 3.288530 0.2106913D-05 0.9041519D-06 1.0000000 2.1408178 1 25 -1.282253 3.461540 0.8363547D-06 0.8699011D-06 1.0000000 2.1861690 1 26 -1.109959 3.633834 0.2853172D-06 0.7800547D-06 1.0000000 2.2331972 energy initial v,j state = -4.743793 potential energy = -5.014636 rotational energy = 0.140638 vibrational energy = 0.130205 rovibrational energy = 0.270843 expectation value r = 1.480906 ******************************************************************************** INFO FROM SETTING UP THE DIFFRACTION BASIS ******************************************************************************** WARNING: Diffractional basis too small to describe all open channels! 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 = 185 ******************************************************************************** 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 = 5963 ******************************************************************************** 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 1.48090569 0.10000000E+01 0.50000000E+02 0.99999995 17.27377086 1.48091278 0.99999995E+00 0.10000000E+03 0.99999990 17.14754172 1.48091961 0.99999988E+00 0.15000000E+03 0.99999985 17.02131258 1.48092060 0.99999968E+00 0.20000000E+03 0.99999981 16.89508344 1.48092021 0.99999839E+00 0.25000000E+03 0.99999976 16.76885430 1.48091835 0.99998965E+00 0.30000000E+03 0.99999971 16.64262516 1.48091171 0.99993907E+00 0.35000000E+03 0.99999966 16.51639602 1.48090601 0.99969696E+00 0.40000000E+03 0.99999961 16.39016687 1.48091364 0.99874758E+00 0.45000000E+03 0.99999956 16.26393773 1.48092088 0.99569639E+00 0.50000000E+03 0.99999951 16.13770858 1.48092074 0.98760684E+00 0.55000000E+03 0.99999947 16.01147941 1.48091964 0.96972218E+00 0.60000000E+03 0.99999942 15.88525016 1.48091714 0.93629575E+00 0.65000000E+03 0.99999937 15.75902072 1.48091082 0.88265950E+00 0.70000000E+03 0.99999932 15.63279086 1.48090657 0.80756228E+00 0.75000000E+03 0.99999927 15.50656013 1.48091445 0.71431820E+00 0.80000000E+03 0.99999922 15.38032789 1.48092231 0.61002969E+00 0.85000000E+03 0.99999917 15.25409318 1.48092049 0.50340955E+00 0.90000000E+03 0.99999913 15.12785481 1.48091893 0.40241909E+00 0.95000000E+03 0.99999908 15.00161134 1.48091599 0.31270907E+00 0.10000000E+04 0.99999903 14.87536121 1.48091010 0.23716159E+00 0.10500000E+04 0.99999898 14.74910281 1.48090729 0.17627119E+00 0.11000000E+04 0.99999893 14.62283452 1.48091547 0.12890992E+00 0.11500000E+04 0.99999888 14.49655481 1.48092344 0.93104688E-01 0.12000000E+04 0.99999883 14.37026220 1.48092026 0.66633319E-01 0.12500000E+04 0.99999879 14.24395528 1.48091832 0.47394671E-01 0.13000000E+04 0.99999874 14.11763268 1.48091527 0.33589115E-01 0.13500000E+04 0.99999869 13.99129301 1.48091056 0.23771106E-01 0.14000000E+04 0.99999864 13.86493482 1.48091001 0.16829990E-01 0.14500000E+04 0.99999859 13.73855650 1.48091998 0.11939059E-01 0.15000000E+04 0.99999854 13.61215629 1.48092990 0.84968538E-02 0.15500000E+04 0.99999849 13.48573215 1.48092921 0.60728836E-02 0.16000000E+04 0.99999845 13.35928175 1.48093114 0.43625315E-02 0.16500000E+04 0.99999840 13.23280245 1.48093508 0.31518889E-02 0.17000000E+04 0.99999835 13.10629120 1.48093928 0.22914423E-02 0.17500000E+04 0.99999830 12.97974458 1.48095046 0.16769307E-02 0.18000000E+04 0.99999825 12.85315878 1.48097331 0.12356796E-02 0.18500000E+04 0.99999820 12.72652961 1.48099713 0.91697930E-03 0.19000000E+04 0.99999815 12.59985256 1.48101220 0.68536620E-03 0.19500000E+04 0.99999811 12.47312277 1.48103133 0.51595965E-03 0.20000000E+04 0.99999806 12.34633515 1.48105593 0.39123442E-03 0.20500000E+04 0.99999801 12.21948439 1.48108113 0.29879118E-03 0.21000000E+04 0.99999796 12.09256498 1.48111538 0.22981255E-03 0.21500000E+04 0.99999791 11.96557128 1.48115986 0.17799575E-03 0.22000000E+04 0.99999786 11.83849754 1.48120436 0.13881025E-03 0.22500000E+04 0.99999781 11.71133789 1.48123991 0.10898045E-03 0.23000000E+04 0.99999777 11.58408641 1.48127847 0.86124747E-04 0.23500000E+04 0.99999772 11.45673708 1.48132334 0.68500102E-04 0.24000000E+04 0.99999767 11.32928382 1.48136730 0.54823674E-04 0.24500000E+04 0.99999762 11.20172048 1.48141984 0.44145478E-04 0.25000000E+04 0.99999757 11.07404087 1.48147993 0.35757818E-04 0.25500000E+04 0.99999752 10.94623879 1.48153841 0.29130405E-04 0.26000000E+04 0.99999747 10.81830801 1.48158688 0.23863589E-04 0.26500000E+04 0.99999742 10.69024239 1.48163780 0.19654229E-04 0.27000000E+04 0.99999738 10.56203586 1.48169592 0.16272014E-04 0.27500000E+04 0.99999733 10.43368259 1.48175277 0.13539799E-04 0.28000000E+04 0.99999728 10.30517699 1.48181768 0.11321320E-04 0.28500000E+04 0.99999723 10.17651393 1.48188989 0.95110217E-05 0.29000000E+04 0.99999718 10.04768884 1.48195953 0.80266972E-05 0.29500000E+04 0.99999713 9.91869788 1.48202067 0.68037704E-05 0.30000000E+04 0.99999708 9.78953819 1.48208583 0.57920564E-05 0.30500000E+04 0.99999703 9.66020810 1.48216072 0.49512668E-05 0.31000000E+04 0.99999699 9.53070743 1.48223738 0.42495544E-05 0.31500000E+04 0.99999694 9.40103775 1.48232386 0.36614869E-05 0.32000000E+04 0.99999689 9.27120281 1.48242167 0.31666824E-05 0.32500000E+04 0.99999684 9.14120884 1.48251993 0.27487402E-05 0.33000000E+04 0.99999679 9.01106505 1.48261735 0.23943911E-05 0.33500000E+04 0.99999674 8.88078405 1.48272599 0.20928381E-05 0.34000000E+04 0.99999669 8.75038237 1.48285498 0.18352628E-05 0.34500000E+04 0.99999664 8.61988099 1.48299759 0.16144603E-05 0.35000000E+04 0.99999659 8.48930592 1.48316186 0.14245449E-05 0.35500000E+04 0.99999654 8.35868880 1.48335416 0.12604542E-05 0.36000000E+04 0.99999648 8.22806753 1.48356449 0.11186637E-05 0.36500000E+04 0.99999643 8.09748688 1.48379720 0.99556901E-06 0.37000000E+04 0.99999638 7.96699916 1.48406660 0.88835428E-06 0.37500000E+04 0.99999633 7.83666485 1.48438634 0.79467905E-06 0.38000000E+04 0.99999627 7.70655319 1.48475250 0.71261401E-06 0.38500000E+04 0.99999622 7.57674275 1.48517491 0.64055958E-06 0.39000000E+04 0.99999617 7.44732198 1.48566410 0.57716254E-06 0.39500000E+04 0.99999611 7.31838962 1.48621311 0.52105290E-06 0.40000000E+04 0.99999605 7.19005504 1.48682858 0.47164155E-06 0.40500000E+04 0.99999599 7.06243853 1.48752627 0.42785184E-06 0.41000000E+04 0.99999593 6.93567136 1.48831838 0.38893687E-06 0.41500000E+04 0.99999586 6.80989579 1.48920116 0.35424684E-06 0.42000000E+04 0.99999578 6.68526489 1.49017738 0.32322721E-06 0.42500000E+04 0.99999569 6.56194218 1.49125304 0.29542984E-06 0.43000000E+04 0.99999558 6.44010118 1.49241603 0.27050965E-06 0.43500000E+04 0.99999544 6.31992476 1.49366120 0.24799640E-06 0.44000000E+04 0.99999527 6.20160434 1.49499411 0.22801732E-06 0.44500000E+04 0.99999505 6.08533898 1.49641161 0.21008939E-06 0.45000000E+04 0.99999476 5.97133432 1.49789826 0.19392677E-06 0.45500000E+04 0.99999438 5.85980142 1.49943813 0.17927634E-06 0.46000000E+04 0.99999388 5.75095549 1.50102164 0.16594307E-06 0.46500000E+04 0.99999323 5.64501464 1.50262374 0.15378520E-06 0.47000000E+04 0.99999240 5.54219848 1.50422295 0.14269153E-06 0.47500000E+04 0.99999133 5.44272678 1.50580987 0.13256388E-06 0.48000000E+04 0.99998999 5.34681805 1.50736839 0.12331556E-06 0.48500000E+04 0.99998832 5.25468811 1.50887557 0.11487636E-06 0.49000000E+04 0.99998627 5.16654875 1.51030832 0.10718799E-06 0.49500000E+04 0.99998379 5.08260624 1.51165255 0.99984069E-07 0.50000000E+04 0.99998082 5.00306005 1.51288803 0.93609572E-07 0.50500000E+04 0.99997733 4.92810143 1.51399803 0.87774249E-07 0.51000000E+04 0.99997327 4.85791212 1.51497891 0.82395552E-07 0.51500000E+04 0.99996863 4.79266303 1.51582607 0.77405349E-07 0.52000000E+04 0.99996339 4.73251291 1.51653069 0.72761517E-07 0.52500000E+04 0.99995755 4.67760714 1.51708526 0.68437323E-07 0.53000000E+04 0.99995115 4.62807652 1.51748856 0.64415215E-07 0.53500000E+04 0.99994421 4.58403618 1.51773865 0.60687102E-07 0.54000000E+04 0.99993680 4.54558471 1.51783564 0.57229100E-07 0.54500000E+04 0.99992899 4.51280330 1.51779031 0.54036927E-07 0.55000000E+04 0.99992086 4.48575523 1.51761384 0.51099075E-07 0.55500000E+04 0.99991249 4.46448553 1.51731256 0.48172094E-07 0.56000000E+04 0.99990398 4.44902088 1.51689136 0.45661507E-07 0.56500000E+04 0.99989543 4.43936974 1.51635562 0.43336853E-07 0.57000000E+04 0.99988694 4.43552272 1.51571005 0.41109176E-07 0.57500000E+04 0.99987859 4.43745310 1.51495962 0.39068848E-07 0.58000000E+04 0.99987048 4.44511736 1.51411690 0.37181494E-07 0.58500000E+04 0.99986269 4.45845588 1.51319675 0.35277229E-07 0.59000000E+04 0.99985528 4.47739369 1.51221181 0.33588448E-07 0.59500000E+04 0.99984831 4.50184126 1.51117343 0.32152323E-07 0.60000000E+04 0.99984184 4.53169546 1.51009145 0.30554689E-07 0.60500000E+04 0.99983588 4.56684061 1.50897390 0.28975371E-07 0.61000000E+04 0.99983044 4.60714959 1.50782798 0.27826464E-07 0.61500000E+04 0.99982551 4.65248498 1.50666472 0.26721450E-07 0.62000000E+04 0.99982107 4.70270029 1.50549603 0.25038420E-07 0.62500000E+04 0.99981708 4.75764110 1.50433048 0.23705188E-07 0.63000000E+04 0.99981350 4.81714637 1.50317360 0.23313826E-07 0.63500000E+04 0.99981027 4.88104966 1.50202844 0.22752092E-07 0.64000000E+04 0.99980735 4.94918040 1.50089718 0.20726556E-07 0.64500000E+04 0.99980470 5.02136511 1.49978344 0.19936732E-07 0.65000000E+04 0.99980229 5.09742852 1.49869470 0.22403855E-07 0.65500000E+04 0.99980008 5.17719461 1.49764015 0.23238488E-07 0.66000000E+04 0.99979805 5.26048758 1.49662610 0.20727938E-07 ==> ZAnalysis on specular channel fixed at Z = 0.16800000E+02 0.66500000E+04 0.99979619 5.34713272 1.49565439 0.24086573E-07 0.67000000E+04 0.99979446 5.43695719 1.49472199 0.35539253E-07 0.67500000E+04 0.99979286 5.52979075 1.49382379 0.42851146E-07 0.68000000E+04 0.99979137 5.62546645 1.49295729 0.45335851E-07 0.68500000E+04 0.99978996 5.72382115 1.49212531 0.60717889E-07 0.69000000E+04 0.99978861 5.82469602 1.49133422 0.90592832E-07 0.69500000E+04 0.99978730 5.92793691 1.49058888 0.11392498E-06 0.70000000E+04 0.99978600 6.03339470 1.48988931 0.12653253E-06 0.70500000E+04 0.99978465 6.14092553 1.48922968 0.14668763E-06 0.71000000E+04 0.99978321 6.25039101 1.48860172 0.17430545E-06 0.71500000E+04 0.99978160 6.36165835 1.48800046 0.18734990E-06 0.72000000E+04 0.99977972 6.47460032 1.48742692 0.18033571E-06 0.72500000E+04 0.99977744 6.58909532 1.48688627 0.16570597E-06 0.73000000E+04 0.99977459 6.70502725 1.48638288 0.14611020E-06 0.73500000E+04 0.99977094 6.82228544 1.48591596 0.13171324E-06 0.74000000E+04 0.99976622 6.94076456 1.48547877 0.17570897E-06 0.74500000E+04 0.99976012 7.06036457 1.48506272 0.34939550E-06 0.75000000E+04 0.99975225 7.18099055 1.48466329 0.70507677E-06 0.75500000E+04 0.99974214 7.30255259 1.48428224 0.13303656E-05 0.76000000E+04 0.99972931 7.42496566 1.48392527 0.24341032E-05 0.76500000E+04 0.99971317 7.54814933 1.48359695 0.43060805E-05 0.77000000E+04 0.99969307 7.67202765 1.48329587 0.71769588E-05 0.77500000E+04 0.99966828 7.79652878 1.48301446 0.11202367E-04 0.78000000E+04 0.99963794 7.92158473 1.48274435 0.16638699E-04 0.78500000E+04 0.99960109 8.04713091 1.48248219 0.23956446E-04 0.79000000E+04 0.99955653 8.17310560 1.48223097 0.33668631E-04 0.79500000E+04 0.99950286 8.29944934 1.48199715 0.46075422E-04 0.80000000E+04 0.99943831 8.42610415 1.48178524 0.61324533E-04 0.80500000E+04 0.99936071 8.55301275 1.48159317 0.79796075E-04 0.81000000E+04 0.99926732 8.68011768 1.48141317 0.10236655E-03 0.81500000E+04 0.99915478 8.80736039 1.48123767 0.13025658E-03 0.82000000E+04 0.99901891 8.93468034 1.48106462 0.16477508E-03 0.82500000E+04 0.99885460 9.06201419 1.48089807 0.20750107E-03 0.83000000E+04 0.99865571 9.18929498 1.48074475 0.26093416E-03 0.83500000E+04 0.99841486 9.31645145 1.48060845 0.32901885E-03 0.84000000E+04 0.99812335 9.44340733 1.48048607 0.41703578E-03 0.84500000E+04 0.99777100 9.57008086 1.48036989 0.53112393E-03 0.85000000E+04 0.99734602 9.69638426 1.48025385 0.67814087E-03 0.85500000E+04 0.99683487 9.82222346 1.48013784 0.86612919E-03 0.86000000E+04 0.99622221 9.94749804 1.48002699 0.11048645E-02 0.86500000E+04 0.99549090 10.07210156 1.47992776 0.14057656E-02 0.87000000E+04 0.99462201 10.19592233 1.47984251 0.17810668E-02 0.87500000E+04 0.99359503 10.31884487 1.47976666 0.22429404E-02 0.88000000E+04 0.99238821 10.44075190 1.47969225 0.28032895E-02 0.88500000E+04 0.99097892 10.56152692 1.47961464 0.34741944E-02 0.89000000E+04 0.98934426 10.68105727 1.47953591 0.42683873E-02 0.89500000E+04 0.98746163 10.79923735 1.47946286 0.51990827E-02 0.90000000E+04 0.98530943 10.91597192 1.47940218 0.62790364E-02 0.90500000E+04 0.98286770 11.03117896 1.47935525 0.75193604E-02 0.91000000E+04 0.98011868 11.14479209 1.47931609 0.89287820E-02 0.91500000E+04 0.97704732 11.25676221 1.47927600 0.10513510E-01 0.92000000E+04 0.97364158 11.36705830 1.47923059 0.12277487E-01 0.92500000E+04 0.96989263 11.47566738 1.47918280 0.14222533E-01 0.93000000E+04 0.96579491 11.58259384 1.47914045 0.16348083E-01 0.93500000E+04 0.96134605 11.68785814 1.47911107 0.18650756E-01 0.94000000E+04 0.95654676 11.79149531 1.47909652 0.21124202E-01 0.94500000E+04 0.95140066 11.89355334 1.47909076 0.23759251E-01 0.95000000E+04 0.94591407 11.99409162 1.47908440 0.26544376E-01 0.95500000E+04 0.94009589 12.09317949 1.47907152 0.29466335E-01 0.96000000E+04 0.93395735 12.19089497 1.47905281 0.32510637E-01 0.96500000E+04 0.92751184 12.28732356 1.47903450 0.35661828E-01 0.97000000E+04 0.92077466 12.38255702 1.47902471 0.38903289E-01 0.97500000E+04 0.91376279 12.47669213 1.47902872 0.42216742E-01 0.98000000E+04 0.90649457 12.56982932 1.47904560 0.45582033E-01 0.98500000E+04 0.89898939 12.66207131 1.47907002 0.48977276E-01 0.99000000E+04 0.89126741 12.75352168 1.47909610 0.52379247E-01 0.99500000E+04 0.88334922 12.84428346 1.47911930 0.55764188E-01 0.10000000E+05 0.87525558 12.93445791 1.47913746 0.59108691E-01 0.10050000E+05 0.86700713 13.02414323 1.47915155 0.62390600E-01 0.10100000E+05 0.85862423 13.11343346 1.47916497 0.65589515E-01 0.10150000E+05 0.85012662 13.20241747 1.47918169 0.68686817E-01 0.10200000E+05 0.84153335 13.29117791 1.47920582 0.71665481E-01 0.10250000E+05 0.83286246 13.37979028 1.47924085 0.74510006E-01 0.10300000E+05 0.82413093 13.46832207 1.47928694 0.77206346E-01 0.10350000E+05 0.81535449 13.55683193 1.47934013 0.79742220E-01 0.10400000E+05 0.80654753 13.64536903 1.47939439 0.82107526E-01 0.10450000E+05 0.79772304 13.73397251 1.47944389 0.84294586E-01 0.10500000E+05 0.78889260 13.82267113 1.47948467 0.86297987E-01 0.10550000E+05 0.78006636 13.91148305 1.47951677 0.88114240E-01 0.10600000E+05 0.77125305 14.00041584 1.47954468 0.89741561E-01 0.10650000E+05 0.76246003 14.08946650 1.47957434 0.91179881E-01 0.10700000E+05 0.75369326 14.17862173 1.47961105 0.92430849E-01 0.10750000E+05 0.74495740 14.26785820 1.47965854 0.93497745E-01 0.10800000E+05 0.73625575 14.35714303 1.47971737 0.94385179E-01 0.10850000E+05 0.72759034 14.44643434 1.47978342 0.95098439E-01 0.10900000E+05 0.71896194 14.53568195 1.47984932 0.95642753E-01 0.10950000E+05 0.71037013 14.62482812 1.47990732 0.96022830E-01 0.11000000E+05 0.70181339 14.71380849 1.47995143 0.96242913E-01 0.11050000E+05 0.69328916 14.80255295 1.47998053 0.96307126E-01 0.11100000E+05 0.68479398 14.89098669 1.48000051 0.96220077E-01 0.11150000E+05 0.67632368 14.97903117 1.48002190 0.95987554E-01 0.11200000E+05 0.66787348 15.06660518 1.48005462 0.95616954E-01 0.11250000E+05 0.65943822 15.15362588 1.48010388 0.95116819E-01 0.11300000E+05 0.65101255 15.24000987 1.48016755 0.94495724E-01 0.11350000E+05 0.64259107 15.32567427 1.48023547 0.93761415E-01 0.11400000E+05 0.63416852 15.41053774 1.48029395 0.92920857E-01 0.11450000E+05 0.62573992 15.49452142 1.48033326 0.91980876E-01 0.11500000E+05 0.61730066 15.57754989 1.48035198 0.90948856E-01 0.11550000E+05 0.60884656 15.65955186 1.48035745 0.89832950E-01 0.11600000E+05 0.60037398 15.74046084 1.48036331 0.88641778E-01 0.11650000E+05 0.59187979 15.82021560 1.48038346 0.87383677E-01 0.11700000E+05 0.58336145 15.89876050 1.48042383 0.86066048E-01 0.11750000E+05 0.57481703 15.97604579 1.48047918 0.84695272E-01 0.11800000E+05 0.56624524 16.05202764 1.48053622 0.83277137E-01 0.11850000E+05 0.55764544 16.12666828 1.48057961 0.81817318E-01 0.11900000E+05 0.54901770 16.19993589 1.48059974 0.80321573E-01 0.11950000E+05 0.54036274 16.27180459 1.48059942 0.78795664E-01 0.12000000E+05 0.53168203 16.34225424 1.48059317 0.77245138E-01 0.12050000E+05 0.52297765 16.41127029 1.48059762 0.75674963E-01 0.12100000E+05 0.51425238 16.47884353 1.48062182 0.74089297E-01 0.12150000E+05 0.50550955 16.54496986 1.48066280 0.72491683E-01 0.12200000E+05 0.49675304 16.60964993 1.48070656 0.70885533E-01 0.12250000E+05 0.48798721 16.67288875 1.48073641 0.69274484E-01 0.12300000E+05 0.47921682 16.73469531 1.48074486 0.67662340E-01 0.12350000E+05 0.47044695 16.79508210 1.48073861 0.66052825E-01 0.12400000E+05 0.46168297 16.85406459 1.48073241 0.64449321E-01 0.12450000E+05 0.45293044 16.91166073 1.48073944 0.62854631E-01 0.12500000E+05 0.44419504 16.96789050 1.48076398 0.61270982E-01 0.12550000E+05 0.43548255 17.02277545 1.48079741 0.59700243E-01 0.12600000E+05 0.42679876 17.07633832 1.48082345 0.58144157E-01 0.12650000E+05 0.41814946 17.12860274 1.48083121 0.56604398E-01 0.12700000E+05 0.40954040 17.17959296 1.48082328 0.55082492E-01 0.12750000E+05 0.40097725 17.22933371 1.48081195 0.53579837E-01 0.12800000E+05 0.39246561 17.27785005 1.48081097 0.52097778E-01 0.12850000E+05 0.38401095 17.32516729 1.48082754 0.50637613E-01 0.12900000E+05 0.37561866 17.37131105 1.48085562 0.49200555E-01 0.12950000E+05 0.36729395 17.41630722 1.48087973 0.47787650E-01 0.13000000E+05 0.35904193 17.46018206 1.48088841 0.46399731E-01 0.13050000E+05 0.35086755 17.50296228 1.48088202 0.45037411E-01 0.13100000E+05 0.34277559 17.54467501 1.48086922 0.43701104E-01 0.13150000E+05 0.33477066 17.58534785 1.48086121 0.42391107E-01 0.13200000E+05 0.32685715 17.62500877 1.48086623 0.41107656E-01 0.13250000E+05 0.31903924 17.66368594 1.48088226 0.39850955E-01 0.13300000E+05 0.31132085 17.70140759 1.48089898 0.38621230E-01 0.13350000E+05 0.30370562 17.73820176 1.48090889 0.37418738E-01 0.13400000E+05 0.29619692 17.77409613 1.48091177 0.36243733E-01 0.13450000E+05 0.28879782 17.80911779 1.48091023 0.35096400E-01 0.13500000E+05 0.28151110 17.84329310 1.48090771 0.33976798E-01 0.13550000E+05 0.27433922 17.87664761 1.48090772 0.32884862E-01 0.13600000E+05 0.26728437 17.90920596 1.48090862 0.31820404E-01 0.13650000E+05 0.26034845 17.94099192 1.48090606 0.30783118E-01 0.13700000E+05 0.25353309 17.97202841 1.48090246 0.29772669E-01 0.13750000E+05 0.24683969 18.00233756 1.48090531 0.28788784E-01 0.13800000E+05 0.24026939 18.03194082 1.48091719 0.27831296E-01 0.13850000E+05 0.23382308 18.06085899 1.48093390 0.26900076E-01 0.13900000E+05 0.22750146 18.08911232 1.48094774 0.25994920E-01 0.13950000E+05 0.22130499 18.11672051 1.48094773 0.25115499E-01 0.14000000E+05 0.21523395 18.14370268 1.48092831 0.24261372E-01 0.14050000E+05 0.20928840 18.17007739 1.48090105 0.23432032E-01 0.14100000E+05 0.20346822 18.19586252 1.48088678 0.22626953E-01 0.14150000E+05 0.19777308 18.22107529 1.48089688 0.21845621E-01 0.14200000E+05 0.19220252 18.24573218 1.48092737 0.21087576E-01 0.14250000E+05 0.18675587 18.26984892 1.48096233 0.20352415E-01 0.14300000E+05 0.18143236 18.29344055 1.48097829 0.19639755E-01 0.14350000E+05 0.17623105 18.31652137 1.48096077 0.18949167E-01 0.14400000E+05 0.17115088 18.33910509 1.48092138 0.18280154E-01 0.14450000E+05 0.16619069 18.36120484 1.48088765 0.17632186E-01 0.14500000E+05 0.16134921 18.38283324 1.48088006 0.17004734E-01 0.14550000E+05 0.15662507 18.40400243 1.48090335 0.16397271E-01 0.14600000E+05 0.15201681 18.42472411 1.48094534 0.15809287E-01 0.14650000E+05 0.14752293 18.44500958 1.48097844 0.15240318E-01 0.14700000E+05 0.14314182 18.46486968 1.48097912 0.14689964E-01 0.14750000E+05 0.13887183 18.48431482 1.48095020 0.14157855E-01 0.14800000E+05 0.13471125 18.50335501 1.48091310 0.13643588E-01 0.14850000E+05 0.13065831 18.52199980 1.48088857 0.13146713E-01 0.14900000E+05 0.12671123 18.54025836 1.48089026 0.12666749E-01 0.14950000E+05 0.12286817 18.55813948 1.48091802 0.12203209E-01 0.15000000E+05 0.11912726 18.57565162 1.48095159 0.11755594E-01 0.15050000E+05 0.11548664 18.59280294 1.48096767 0.11323403E-01 0.15100000E+05 0.11194439 18.60960134 1.48096194 0.10906168E-01 0.15150000E+05 0.10849861 18.62605448 1.48094280 0.10503467E-01 0.15200000E+05 0.10514738 18.64216982 1.48091947 0.10114901E-01 0.15250000E+05 0.10188877 18.65795460 1.48090450 0.97400549E-02 0.15300000E+05 0.09872087 18.67341585 1.48090704 0.93784951E-02 0.15350000E+05 0.09564175 18.68856040 1.48092062 0.90297927E-02 0.15400000E+05 0.09264949 18.70339488 1.48093389 0.86935302E-02 0.15450000E+05 0.08974219 18.71792570 1.48094527 0.83692966E-02 0.15500000E+05 0.08691793 18.73215909 1.48095306 0.80566905E-02 0.15550000E+05 0.08417485 18.74610109 1.48095020 0.77553222E-02 0.15600000E+05 0.08151105 18.75975759 1.48093782 0.74648135E-02 0.15650000E+05 0.07892469 18.77313433 1.48092354 0.71847977E-02 0.15700000E+05 0.07641392 18.78623690 1.48090996 0.69149320E-02 0.15750000E+05 0.07397694 18.79907077 1.48090187 0.66548998E-02 0.15800000E+05 0.07161195 18.81164125 1.48091050 0.64043851E-02 0.15850000E+05 0.06931716 18.82395356 1.48093494 0.61630565E-02 0.15900000E+05 0.06709084 18.83601275 1.48095817 0.59305920E-02 0.15950000E+05 0.06493125 18.84782378 1.48096716 0.57067152E-02 0.16000000E+05 0.06283669 18.85939145 1.48095724 0.54911820E-02 0.16050000E+05 0.06080550 18.87072046 1.48092789 0.52837214E-02 0.16100000E+05 0.05883601 18.88181542 1.48089366 0.50840168E-02 0.16150000E+05 0.05692662 18.89268080 1.48088100 0.48917586E-02 0.16200000E+05 0.05507573 18.90332101 1.48089998 0.47067006E-02 0.16250000E+05 0.05328178 18.91374034 1.48093670 0.45286407E-02 0.16300000E+05 0.05154322 18.92394298 1.48097181 0.43573512E-02 0.16350000E+05 0.04985856 18.93393304 1.48098561 0.41925550E-02 0.16400000E+05 0.04822632 18.94371451 1.48096296 0.40339749E-02 0.16450000E+05 0.04664505 18.95329131 1.48091504 0.38813889E-02 0.16500000E+05 0.04511333 18.96266725 1.48087623 0.37346196E-02 0.16550000E+05 0.04362977 18.97184606 1.48087052 0.35934760E-02 0.16600000E+05 0.04219301 18.98083138 1.48089856 0.34577198E-02 0.16650000E+05 0.04080172 18.98962679 1.48094751 0.33270992E-02 0.16700000E+05 0.03945460 18.99823577 1.48098961 0.32014053E-02 0.16750000E+05 0.03815038 19.00666176 1.48099256 0.30804883E-02 0.16800000E+05 0.03688782 19.01490812 1.48095315 0.29642099E-02 0.16850000E+05 0.03566570 19.02297816 1.48090067 0.28523913E-02 0.16900000E+05 0.03448283 19.03087510 1.48086569 0.27448196E-02 0.16950000E+05 0.03333806 19.03860214 1.48086616 0.26413046E-02 0.17000000E+05 0.03223026 19.04616239 1.48090663 0.25417158E-02 0.17050000E+05 0.03115832 19.05355892 1.48096449 0.24459528E-02 0.17100000E+05 0.03012118 19.06079472 1.48099815 0.23538877E-02 0.17150000E+05 0.02911777 19.06787275 1.48098699 0.22653487E-02 0.17200000E+05 0.02814708 19.07479590 1.48094290 0.21801633E-02 0.17250000E+05 0.02720811 19.08156701 1.48088989 0.20982061E-02 0.17300000E+05 0.02629990 19.08818885 1.48085687 0.20193944E-02 0.17350000E+05 0.02542149 19.09466413 1.48086934 0.19436410E-02 0.17400000E+05 0.02457196 19.10099551 1.48092148 0.18708199E-02 0.17450000E+05 0.02375043 19.10718559 1.48097576 0.18007847E-02 0.17500000E+05 0.02295601 19.11323692 1.48099994 0.17334125E-02 0.17550000E+05 0.02218786 19.11915198 1.48098354 0.16686217E-02 0.17600000E+05 0.02144516 19.12493319 1.48093227 0.16063449E-02 0.17650000E+05 0.02072710 19.13058294 1.48087464 0.15464931E-02 0.17700000E+05 0.02003290 19.13610352 1.48085195 0.14889520E-02 0.17750000E+05 0.01936181 19.14149722 1.48087952 0.14336117E-02 0.17800000E+05 0.01871309 19.14676625 1.48093550 0.13803910E-02 0.17850000E+05 0.01808601 19.15191281 1.48098739 0.13292298E-02 0.17900000E+05 0.01747990 19.15693903 1.48100646 0.12800625E-02 0.17950000E+05 0.01689407 19.16184699 1.48097528 0.12328047E-02 0.18000000E+05 0.01632787 19.16663871 1.48091090 0.11873641E-02 0.18050000E+05 0.01578067 19.17131618 1.48085967 0.11436587E-02 0.18100000E+05 0.01525183 19.17588136 1.48085405 0.11016232E-02 0.18150000E+05 0.01474078 19.18033614 1.48089344 0.10612004E-02 0.18200000E+05 0.01424693 19.18468241 1.48095648 0.10223310E-02 0.18250000E+05 0.01376970 19.18892199 1.48100616 0.98495161E-03 0.18300000E+05 0.01330857 19.19305668 1.48100470 0.94899870E-03 0.18350000E+05 0.01286300 19.19708825 1.48095143 0.91441442E-03 0.18400000E+05 0.01243247 19.20101843 1.48088654 0.88114756E-03 0.18450000E+05 0.01201649 19.20484895 1.48085074 0.84914868E-03 0.18500000E+05 0.01161458 19.20858148 1.48086310 0.81836492E-03 0.18550000E+05 0.01122627 19.21221771 1.48092010 0.78874085E-03 0.18600000E+05 0.01085111 19.21575925 1.48098732 0.76022665E-03 0.18650000E+05 0.01048865 19.21920771 1.48101467 0.73278442E-03 0.18700000E+05 0.01013849 19.22256463 1.48098370 0.70638393E-03 0.18750000E+05 0.00980019 19.22583151 1.48092106 0.68099035E-03 0.18800000E+05 0.00947337 19.22900982 1.48086604 0.65655670E-03 0.18850000E+05 0.00915764 19.23210098 1.48085082 0.63303007E-03 0.18900000E+05 0.00885263 19.23510634 1.48089015 0.61036601E-03 0.18950000E+05 0.00855798 19.23802723 1.48095982 0.58853742E-03 0.19000000E+05 0.00827333 19.24086491 1.48100715 0.56752962E-03 0.19050000E+05 0.00799835 19.24362062 1.48100100 0.54732580E-03 0.19100000E+05 0.00773270 19.24629553 1.48095248 0.52789518E-03 0.19150000E+05 0.00747609 19.24889080 1.48089199 0.50919320E-03 0.19200000E+05 0.00722819 19.25140759 1.48085612 0.49117298E-03 0.19250000E+05 0.00698872 19.25384701 1.48087353 0.47379917E-03 0.19300000E+05 0.00675738 19.25621019 1.48093334 0.45705365E-03 0.19350000E+05 0.00653390 19.25849825 1.48098864 0.44093002E-03 0.19400000E+05 0.00631802 19.26071230 1.48100308 0.42542137E-03 0.19450000E+05 0.00610946 19.26285350 1.48097436 0.41051023E-03 0.19500000E+05 0.00590800 19.26492298 1.48092016 0.39616639E-03 0.19550000E+05 0.00571337 19.26692191 1.48087387 0.38235291E-03 0.19600000E+05 0.00552536 19.26885145 1.48087153 0.36903510E-03 0.19650000E+05 0.00534373 19.27071279 1.48091454 0.35618757E-03 0.19700000E+05 0.00516826 19.27250708 1.48096674 0.34379675E-03 0.19750000E+05 0.00499875 19.27423549 1.48099375 0.33185864E-03 0.19800000E+05 0.00483499 19.27589918 1.48098461 0.32037270E-03 0.19850000E+05 0.00467679 19.27749930 1.48094417 0.30933381E-03 0.19900000E+05 0.00452394 19.27903696 1.48089752 0.29872588E-03 0.19950000E+05 0.00437628 19.28051326 1.48088166 0.28852158E-03 0.20000000E+05 0.00423362 19.28192925 1.48090638 0.27868910E-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 -0.006268 1.86926 2 0.1554312 -0.023688 1.31614 3 0.1597487 -0.025759 0.78371 4 0.1640662 -0.013486 0.26232 5 0.1683837 0.004526 -0.25582 6 0.1727013 0.017058 -0.77248 7 0.1770188 0.016998 -1.28175 8 0.1813363 0.005709 -1.77421 9 0.1856539 -0.008024 -2.24462 10 0.1899714 -0.014179 -2.69611 11 0.1942889 -0.008780 -3.13756 12 0.1986065 0.003090 2.70588 13 0.2029240 0.011335 2.26643 14 0.2072415 0.009221 1.83423 15 0.2115591 -0.000751 1.41799 16 0.2158766 -0.008989 1.01930 17 0.2201941 -0.007723 0.63120 18 0.2245117 0.001364 0.24475 19 0.2288292 0.008651 -0.14248 20 0.2331467 0.006467 -0.52378 21 0.2374643 -0.002579 -0.89083 22 0.2417818 -0.008251 -1.24340 23 0.2460993 -0.004186 -1.58962 24 0.2504169 0.004577 -1.93694 25 0.2547344 0.007399 -2.28372 26 0.2590519 0.000987 -2.62106 27 0.2633695 -0.006342 -2.94435 28 0.2676870 -0.005132 3.02403 29 0.2720045 0.002866 2.70889 30 0.2763221 0.006853 2.39248 31 0.2806396 0.001501 2.08316 32 0.2849571 -0.005624 1.78690 33 0.2892746 -0.004520 1.49891 34 0.2935922 0.003036 1.21014 35 0.2979097 0.005944 0.91977 36 0.3022272 -0.000025 0.63660 37 0.3065448 -0.005882 0.36586 38 0.3108623 -0.002846 0.10129 39 0.3151798 0.004277 -0.16575 40 0.3194974 0.004432 -0.43334 41 0.3238149 -0.002477 -0.69172 42 0.3281324 -0.005403 -0.93887 43 0.3324500 0.000257 -1.18386 44 0.3367675 0.005223 -1.43277 45 0.3410850 0.001417 -1.67873 46 0.3454026 -0.004733 -1.91307 47 0.3497201 -0.002942 -2.13996 48 0.3540376 0.003662 -2.36977 49 0.3583552 0.003781 -2.60179 50 0.3626727 -0.002746 -2.82497 51 0.3669902 -0.004594 -3.03714 52 0.3713078 0.001385 3.03406 53 0.3756253 0.004573 2.81691 54 0.3799428 -0.000678 2.60464 55 0.3842604 -0.004905 2.40491 56 0.3885779 -0.000503 2.20886 57 0.3928954 0.004415 2.00659 58 0.3972129 0.000780 1.80554 59 0.4015305 -0.004632 1.61738 60 0.4058480 -0.001679 1.43589 61 0.4101655 0.004093 1.24790 62 0.4144831 0.001765 1.05810 63 0.4188006 -0.004189 0.88116 64 0.4231181 -0.002350 0.71335 65 0.4274357 0.003630 0.53893 66 0.4317532 0.002032 0.36038 67 0.4360707 -0.004001 0.19496 68 0.4403883 -0.002556 0.04051 69 0.4447058 0.003472 -0.12129 70 0.4490233 0.002072 -0.28905 71 0.4533409 -0.003868 -0.44261 72 0.4576584 -0.002380 -0.58377 73 0.4619759 0.003407 -0.73391 74 0.4662935 0.001701 -0.89118 75 0.4706110 -0.003881 -1.03205 76 0.4749285 -0.001844 -1.16003 77 0.4792461 0.003545 -1.30016 78 0.4835636 0.001207 -1.44779 79 0.4878811 -0.003856 -1.57537 80 0.4921987 -0.001172 -1.69083 81 0.4965162 0.003469 -1.82311 82 0.5008337 0.000363 -1.96130 83 0.5051512 -0.003860 -2.07445 84 0.5094688 -0.000339 -2.17895 85 0.5137863 0.003517 -2.30651 86 0.5181038 -0.000209 -2.43532 87 0.5224214 -0.003354 -2.53360 88 0.5267389 0.001003 -2.63060 89 0.5310564 0.003936 -2.75650 90 0.5353740 -0.000401 -2.87340 91 0.5396915 -0.002216 -2.95579 92 0.5440090 0.003162 -3.04922 93 0.5483266 0.004940 3.10944 ******************************************************************************** PRINTING SCATTERING AND REACTION PROBABILITIES ******************************************************************************** etrans(icomin)= 0.151114 etrans(icomax)= 0.548327 etrans= 0.150000 $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ total energy = -0.45366503D+01 trans energy = 0.20714286D+00 trans energy in z = 0.20714286D+00 total momentum = 0.74792309D+01 $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ ************************************ rotation-diffraction summed probabilities ************************************ v probability av edif av erot 0 0.9907309E+00 0.3880342E-02 0.1321123E+00 1 0.0000000E+00 0.0000000E+00 0.0000000E+00 ************************************ diffraction summed probabilities ************************************ v irot j m probability 0 21 0 0 0.1059918E-01 0 13 2 -2 0.1485846E-02 0 17 2 -1 0.7661288E-02 0 22 2 0 0.7283983E-01 0 26 2 1 0.7661288E-02 0 30 2 2 0.1485846E-02 0 7 4 -4 0.8829102E-05 0 10 4 -3 0.1212131E-03 0 14 4 -2 0.5369774E-02 0 18 4 -1 0.2644193E-02 0 23 4 0 0.8725551E+00 0 27 4 1 0.2644193E-02 0 31 4 2 0.5369774E-02 0 34 4 3 0.1212131E-03 0 37 4 4 0.8829102E-05 0 3 6 -6 0.1525789E-06 0 5 6 -5 0.5247749E-08 0 8 6 -4 0.1832390E-05 0 11 6 -3 0.1696545E-06 0 15 6 -2 0.8067057E-06 0 19 6 -1 0.1776429E-05 0 24 6 0 0.1450995E-03 0 28 6 1 0.1776429E-05 0 32 6 2 0.8067058E-06 0 35 6 3 0.1696545E-06 0 38 6 4 0.1832390E-05 0 40 6 5 0.5247748E-08 0 42 6 6 0.1525789E-06 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 0.2581127E-02 1 0.5305530E-02 2 0.1655012E-02 3 0.8904248E-03 4 0.1615624E-03 5 0.5502205E-05 6 0.2196108E-07 7 0.3342204E-08 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 2 -2 0 0.4127581E-15 1 0.1504508E-03 2 0.7745551E-03 3 0.5193366E-03 4 0.4107906E-04 5 0.4054678E-06 6 0.1906082E-07 7 0.4049955E-10 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 2 -1 0 0.1557199E-16 1 0.1960526E-02 2 0.4733577E-02 3 0.9238497E-03 4 0.4277241E-04 5 0.4833873E-06 6 0.7978481E-07 7 0.1195909E-09 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 2 0 0 0.3295064E-01 1 0.3729914E-01 2 0.2405692E-02 3 0.1370941E-03 4 0.4602781E-04 5 0.9637023E-06 6 0.2685683E-06 7 0.2719673E-08 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 2 1 0 0.3300951E-16 1 0.1960526E-02 2 0.4733577E-02 3 0.9238497E-03 4 0.4277241E-04 5 0.4833873E-06 6 0.7978482E-07 7 0.1195906E-09 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 2 2 0 0.2097730E-15 1 0.1504508E-03 2 0.7745551E-03 3 0.5193366E-03 4 0.4107906E-04 5 0.4054677E-06 6 0.1906081E-07 7 0.4049941E-10 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 -4 0 0.2680663E-16 1 0.2226253E-05 2 0.3421482E-05 3 0.1167594E-05 4 0.1470644E-05 5 0.5431292E-06 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 -3 0 0.2493235E-06 1 0.2369750E-04 2 0.8436541E-04 3 0.1197710E-04 4 0.8112315E-06 5 0.1125059E-06 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 -2 0 0.4157960E-16 1 0.4059839E-02 2 0.1261599E-02 3 0.4412639E-04 4 0.4079521E-05 5 0.1308035E-06 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 -1 0 0.1183828E-16 1 0.2423136E-02 2 0.2026993E-03 3 0.1722677E-04 4 0.1111331E-05 5 0.2023558E-07 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 0 0 0.6184097E+00 1 0.2287498E+00 2 0.2474110E-01 3 0.6432045E-03 4 0.9515625E-05 5 0.1651853E-05 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 1 0 0.2304945E-16 1 0.2423136E-02 2 0.2026993E-03 3 0.1722677E-04 4 0.1111331E-05 5 0.2023558E-07 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 2 0 0.8840419E-16 1 0.4059839E-02 2 0.1261599E-02 3 0.4412639E-04 4 0.4079521E-05 5 0.1308035E-06 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 3 0 0.2493224E-06 1 0.2369749E-04 2 0.8436540E-04 3 0.1197710E-04 4 0.8112316E-06 5 0.1125059E-06 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 4 0 0.1457422E-16 1 0.2226253E-05 2 0.3421481E-05 3 0.1167594E-05 4 0.1470644E-05 5 0.5431293E-06 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 -6 0 0.6478123E-08 1 0.1197722E-06 2 0.2632856E-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 6 -5 0 0.1971463E-17 1 0.4686308E-08 2 0.5614414E-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 6 -4 0 0.4158331E-17 1 0.1764153E-05 2 0.6823658E-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 6 -3 0 0.7229709E-10 1 0.1490487E-06 2 0.2053350E-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 6 -2 0 0.2740473E-17 1 0.7296820E-06 2 0.7702372E-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 6 -1 0 0.2305580E-16 1 0.1513833E-05 2 0.2625964E-06 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 0.8442327E-04 1 0.5961360E-04 2 0.1062643E-05 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 0.2185649E-16 1 0.1513833E-05 2 0.2625964E-06 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 0.1271779E-17 1 0.7296820E-06 2 0.7702372E-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 6 3 0 0.7229738E-10 1 0.1490487E-06 2 0.2053350E-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 6 4 0 0.8807746E-17 1 0.1764153E-05 2 0.6823658E-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 6 5 0 0.1128259E-17 1 0.4686305E-08 2 0.5614432E-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 6 6 0 0.6478124E-08 1 0.1197722E-06 2 0.2632856E-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 sum of the probabilities = 0.9907309 average vibrational energy (ev) = 0.000000 average rotational energy (ev) = 0.132112 average diffraction energy (ev) = 0.003880 the reaction probability = 0.9269060D-02 $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ total energy = -0.44795074D+01 trans energy = 0.26428571D+00 trans energy in z = 0.26428571D+00 total momentum = 0.84480953D+01 $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ ************************************ rotation-diffraction summed probabilities ************************************ v probability av edif av erot 0 0.1006085E+01 0.5297915E-02 0.1233442E+00 1 0.0000000E+00 0.0000000E+00 0.0000000E+00 ************************************ diffraction summed probabilities ************************************ v irot j m probability 0 21 0 0 0.1952004E-01 0 13 2 -2 0.4828476E-02 0 17 2 -1 0.2083710E-01 0 22 2 0 0.1198033E+00 0 26 2 1 0.2083710E-01 0 30 2 2 0.4828476E-02 0 7 4 -4 0.2714354E-04 0 10 4 -3 0.6708747E-03 0 14 4 -2 0.1177024E-01 0 18 4 -1 0.6087302E-02 0 23 4 0 0.7765413E+00 0 27 4 1 0.6087302E-02 0 31 4 2 0.1177024E-01 0 34 4 3 0.6708747E-03 0 37 4 4 0.2714355E-04 0 3 6 -6 0.4011165E-07 0 5 6 -5 0.7736382E-07 0 8 6 -4 0.3188169E-05 0 11 6 -3 0.6188124E-06 0 15 6 -2 0.3189228E-05 0 19 6 -1 0.9547769E-04 0 24 6 0 0.1573371E-02 0 28 6 1 0.9547769E-04 0 32 6 2 0.3189228E-05 0 35 6 3 0.6188127E-06 0 38 6 4 0.3188168E-05 0 40 6 5 0.7736378E-07 0 42 6 6 0.4011164E-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 0.6128687E-02 1 0.1140591E-01 2 0.1208847E-02 3 0.4032781E-03 4 0.3400530E-03 5 0.3250622E-04 6 0.7484046E-06 7 0.1077948E-07 8 0.2502756E-09 9 0.0000000E+00 v, j, mj = 0 2 -2 0 0.9735327E-14 1 0.2862234E-03 2 0.1802283E-02 3 0.2320185E-02 4 0.4088487E-03 5 0.1088453E-04 6 0.2871509E-07 7 0.2297766E-07 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 2 -1 0 0.3643840E-15 1 0.4636418E-02 2 0.1309245E-01 3 0.2903215E-02 4 0.2003151E-03 5 0.4630533E-05 6 0.3903629E-07 7 0.3207933E-07 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 2 0 0 0.6307825E-01 1 0.5383076E-01 2 0.2336987E-02 3 0.3203430E-03 4 0.2233805E-03 5 0.1328708E-04 6 0.1613546E-06 7 0.1812508E-06 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 2 1 0 0.3062164E-15 1 0.4636418E-02 2 0.1309245E-01 3 0.2903215E-02 4 0.2003151E-03 5 0.4630533E-05 6 0.3903629E-07 7 0.3207933E-07 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 2 2 0 0.7039240E-14 1 0.2862234E-03 2 0.1802283E-02 3 0.2320185E-02 4 0.4088488E-03 5 0.1088453E-04 6 0.2871508E-07 7 0.2297768E-07 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 -4 0 0.3691697E-15 1 0.3524054E-05 2 0.1246498E-04 3 0.9775020E-05 4 0.1076849E-05 5 0.1237701E-06 6 0.1788692E-06 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 -3 0 0.3381830E-06 1 0.1056126E-03 2 0.4445135E-03 3 0.1144048E-03 4 0.5378024E-05 5 0.6075753E-06 6 0.2004627E-07 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 -2 0 0.1659468E-14 1 0.7727080E-02 2 0.3787227E-02 3 0.2525052E-03 4 0.3217846E-05 5 0.1409045E-06 6 0.6626447E-07 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 -1 0 0.1958537E-15 1 0.5773232E-02 2 0.1702753E-03 3 0.1330023E-03 4 0.1060975E-04 5 0.1732044E-06 6 0.9640081E-08 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 0 0 0.5741836E+00 1 0.1651394E+00 2 0.3596752E-01 3 0.1237637E-02 4 0.1265594E-04 5 0.4257941E-06 6 0.7652384E-07 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 1 0 0.2458711E-15 1 0.5773232E-02 2 0.1702754E-03 3 0.1330023E-03 4 0.1060975E-04 5 0.1732043E-06 6 0.9640077E-08 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 2 0 0.2529110E-14 1 0.7727080E-02 2 0.3787226E-02 3 0.2525052E-03 4 0.3217846E-05 5 0.1409045E-06 6 0.6626446E-07 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 3 0 0.3381625E-06 1 0.1056126E-03 2 0.4445135E-03 3 0.1144048E-03 4 0.5378024E-05 5 0.6075753E-06 6 0.2004628E-07 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 4 0 0.3300122E-15 1 0.3524056E-05 2 0.1246499E-04 3 0.9775020E-05 4 0.1076848E-05 5 0.1237700E-06 6 0.1788692E-06 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 -6 0 0.2675635E-08 1 0.1337581E-07 2 0.1926459E-07 3 0.4215242E-08 4 0.5803766E-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 0.2177499E-16 1 0.5426038E-07 2 0.1360636E-07 3 0.9249243E-08 4 0.2478398E-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 -4 0 0.4058053E-16 1 0.2316261E-05 2 0.8369182E-06 3 0.3251456E-07 4 0.2475031E-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 -3 0 0.2692983E-08 1 0.3487580E-06 2 0.1950832E-06 3 0.6859219E-07 4 0.3686035E-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 -2 0 0.1317815E-16 1 0.1875346E-05 2 0.1286733E-05 3 0.2553811E-07 4 0.1611081E-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 -1 0 0.2303588E-18 1 0.8155884E-04 2 0.1366471E-04 3 0.2447470E-06 4 0.9394808E-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 0 0 0.8627831E-03 1 0.6865734E-03 2 0.2286535E-04 3 0.1141380E-05 4 0.8144615E-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 1 0 0.1532319E-17 1 0.8155884E-04 2 0.1366471E-04 3 0.2447469E-06 4 0.9394808E-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 2 0 0.4454598E-17 1 0.1875346E-05 2 0.1286733E-05 3 0.2553811E-07 4 0.1611079E-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 3 0 0.2693072E-08 1 0.3487581E-06 2 0.1950833E-06 3 0.6859219E-07 4 0.3686035E-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 0.3894080E-16 1 0.2316261E-05 2 0.8369182E-06 3 0.3251457E-07 4 0.2475031E-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 5 0 0.2030121E-16 1 0.5426035E-07 2 0.1360634E-07 3 0.9249246E-08 4 0.2478400E-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 6 0 0.2675633E-08 1 0.1337580E-07 2 0.1926458E-07 3 0.4215245E-08 4 0.5803756E-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 = 1.0060855 average vibrational energy (ev) = 0.000000 average rotational energy (ev) = 0.123344 average diffraction energy (ev) = 0.005298 the reaction probability = -0.6085492D-02 $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ total energy = -0.44223646D+01 trans energy = 0.32142857D+00 trans energy in z = 0.32142857D+00 total momentum = 0.93167448D+01 $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ ************************************ rotation-diffraction summed probabilities ************************************ v probability av edif av erot 0 0.9986584E+00 0.7357209E-02 0.1170877E+00 1 0.0000000E+00 0.0000000E+00 0.0000000E+00 ************************************ diffraction summed probabilities ************************************ v irot j m probability 0 21 0 0 0.3478298E-01 0 13 2 -2 0.9529927E-02 0 17 2 -1 0.3678681E-01 0 22 2 0 0.1290605E+00 0 26 2 1 0.3678681E-01 0 30 2 2 0.9529927E-02 0 7 4 -4 0.1702154E-03 0 10 4 -3 0.3003303E-02 0 14 4 -2 0.2424325E-01 0 18 4 -1 0.1497462E-01 0 23 4 0 0.6483610E+00 0 27 4 1 0.1497462E-01 0 31 4 2 0.2424325E-01 0 34 4 3 0.3003303E-02 0 37 4 4 0.1702155E-03 0 3 6 -6 0.6895855E-07 0 5 6 -5 0.9388499E-07 0 8 6 -4 0.1986755E-05 0 11 6 -3 0.4096982E-05 0 15 6 -2 0.9855553E-05 0 19 6 -1 0.6595522E-03 0 24 6 0 0.7686267E-02 0 28 6 1 0.6595522E-03 0 32 6 2 0.9855558E-05 0 35 6 3 0.4096987E-05 0 38 6 4 0.1986756E-05 0 40 6 5 0.9388486E-07 0 42 6 6 0.6895856E-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 0.1225340E-01 1 0.1976087E-01 2 0.2319589E-02 3 0.1605608E-03 4 0.1975774E-03 5 0.8714026E-04 6 0.3801497E-05 7 0.4250648E-07 8 0.4218824E-08 9 0.0000000E+00 v, j, mj = 0 2 -2 0 0.7885755E-13 1 0.5984968E-03 2 0.2388591E-02 3 0.4680733E-02 4 0.1739848E-02 5 0.1210400E-03 6 0.1184770E-05 7 0.3032771E-07 8 0.2427859E-08 9 0.0000000E+00 v, j, mj = 0 2 -1 0 0.1006900E-14 1 0.8614374E-02 2 0.2224826E-01 3 0.5410927E-02 4 0.4945753E-03 5 0.1840005E-04 6 0.2550727E-06 7 0.2328320E-07 8 0.6398695E-09 9 0.0000000E+00 v, j, mj = 0 2 0 0 0.9008404E-01 1 0.3787442E-01 2 0.3621555E-03 3 0.3766162E-03 4 0.3175144E-03 5 0.4461377E-04 6 0.1058298E-05 7 0.1229903E-06 8 0.1669279E-08 9 0.0000000E+00 v, j, mj = 0 2 1 0 0.1871844E-14 1 0.8614374E-02 2 0.2224826E-01 3 0.5410927E-02 4 0.4945752E-03 5 0.1840006E-04 6 0.2550730E-06 7 0.2328320E-07 8 0.6398692E-09 9 0.0000000E+00 v, j, mj = 0 2 2 0 0.6150337E-13 1 0.5984967E-03 2 0.2388591E-02 3 0.4680733E-02 4 0.1739848E-02 5 0.1210400E-03 6 0.1184769E-05 7 0.3032770E-07 8 0.2427857E-08 9 0.0000000E+00 v, j, mj = 0 4 -4 0 0.9663410E-14 1 0.3424843E-05 2 0.6685669E-04 3 0.8825733E-04 4 0.1101820E-04 5 0.4730013E-06 6 0.1818456E-06 7 0.3471640E-08 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 -3 0 0.5138081E-06 1 0.3974391E-03 2 0.1834859E-02 3 0.7189888E-03 4 0.4987959E-04 5 0.1509891E-05 6 0.1124433E-06 7 0.2027059E-09 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 -2 0 0.5937995E-13 1 0.1345874E-01 2 0.9628679E-02 3 0.1131008E-02 4 0.2423379E-04 5 0.4943332E-06 6 0.1019561E-06 7 0.8219269E-09 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 -1 0 0.2849037E-14 1 0.1320678E-01 2 0.9806495E-03 3 0.7264601E-03 4 0.5956969E-04 5 0.1125162E-05 6 0.3577636E-07 7 0.3905834E-08 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 0 0 0.5183987E+00 1 0.8614756E-01 2 0.4278991E-01 3 0.1005028E-02 4 0.1810305E-04 5 0.1639994E-05 6 0.4644978E-07 7 0.2078113E-08 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 1 0 0.3710415E-14 1 0.1320678E-01 2 0.9806496E-03 3 0.7264601E-03 4 0.5956968E-04 5 0.1125162E-05 6 0.3577635E-07 7 0.3905833E-08 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 2 0 0.5985817E-13 1 0.1345874E-01 2 0.9628679E-02 3 0.1131008E-02 4 0.2423379E-04 5 0.4943329E-06 6 0.1019561E-06 7 0.8219262E-09 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 3 0 0.5136781E-06 1 0.3974391E-03 2 0.1834859E-02 3 0.7189889E-03 4 0.4987959E-04 5 0.1509891E-05 6 0.1124433E-06 7 0.2027055E-09 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 4 0 0.1167506E-13 1 0.3424871E-05 2 0.6685677E-04 3 0.8825731E-04 4 0.1101820E-04 5 0.4730016E-06 6 0.1818456E-06 7 0.3471638E-08 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 -6 0 0.3536821E-08 1 0.1536567E-07 2 0.9717823E-08 3 0.2435079E-07 4 0.1507400E-07 5 0.9134447E-09 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 -5 0 0.1450706E-16 1 0.2624181E-07 2 0.1678082E-07 3 0.4119237E-07 4 0.8838346E-08 5 0.8316545E-09 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 -4 0 0.5307204E-16 1 0.1346540E-05 2 0.5653507E-06 3 0.5521529E-07 4 0.1784984E-07 5 0.1799378E-08 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 -3 0 0.2420093E-07 1 0.5499772E-06 2 0.2899003E-05 3 0.5840788E-06 4 0.3788095E-07 5 0.1841693E-08 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 -2 0 0.3519197E-15 1 0.2956005E-05 2 0.5517418E-05 3 0.1343509E-05 4 0.3784888E-07 5 0.7710150E-09 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 -1 0 0.4438524E-16 1 0.6169387E-03 2 0.4218479E-04 3 0.2323088E-06 4 0.1872085E-06 5 0.9164130E-08 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 0 0 0.4540506E-02 1 0.3078555E-02 2 0.6287190E-04 3 0.4105823E-05 4 0.2279777E-06 5 0.6065398E-09 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 1 0 0.2087560E-16 1 0.6169387E-03 2 0.4218480E-04 3 0.2323089E-06 4 0.1872085E-06 5 0.9164129E-08 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 2 0 0.2303766E-15 1 0.2956008E-05 2 0.5517420E-05 3 0.1343509E-05 4 0.3784891E-07 5 0.7710153E-09 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 3 0 0.2420439E-07 1 0.5499772E-06 2 0.2899004E-05 3 0.5840789E-06 4 0.3788092E-07 5 0.1841691E-08 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 4 0 0.3050412E-16 1 0.1346541E-05 2 0.5653509E-06 3 0.5521528E-07 4 0.1784984E-07 5 0.1799379E-08 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 5 0 0.1989178E-17 1 0.2624177E-07 2 0.1678071E-07 3 0.4119238E-07 4 0.8838347E-08 5 0.8316529E-09 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 6 0 0.3536821E-08 1 0.1536568E-07 2 0.9717833E-08 3 0.2435079E-07 4 0.1507400E-07 5 0.9134441E-09 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 sum of the probabilities = 0.9986584 average vibrational energy (ev) = 0.000000 average rotational energy (ev) = 0.117088 average diffraction energy (ev) = 0.007357 the reaction probability = 0.1341625D-02 $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ total energy = -0.43652217D+01 trans energy = 0.37857143D+00 trans energy in z = 0.37857143D+00 total momentum = 0.10111041D+02 $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ ************************************ rotation-diffraction summed probabilities ************************************ v probability av edif av erot 0 0.9990103E+00 0.9988737E-02 0.1182812E+00 1 0.1377025E-07 0.9027181E-03 0.0000000E+00 ************************************ diffraction summed probabilities ************************************ v irot j m probability 0 21 0 0 0.4362415E-01 0 13 2 -2 0.1306375E-01 0 17 2 -1 0.4271765E-01 0 22 2 0 0.1145205E+00 0 26 2 1 0.4271765E-01 0 30 2 2 0.1306375E-01 0 7 4 -4 0.1065204E-02 0 10 4 -3 0.9501175E-02 0 14 4 -2 0.4287741E-01 0 18 4 -1 0.3151606E-01 0 23 4 0 0.5314131E+00 0 27 4 1 0.3151606E-01 0 31 4 2 0.4287741E-01 0 34 4 3 0.9501176E-02 0 37 4 4 0.1065204E-02 0 3 6 -6 0.1373459E-06 0 5 6 -5 0.1460586E-06 0 8 6 -4 0.3613961E-05 0 11 6 -3 0.4770194E-04 0 15 6 -2 0.9412823E-04 0 19 6 -1 0.2553994E-02 0 24 6 0 0.2257009E-01 0 28 6 1 0.2553994E-02 0 32 6 2 0.9412828E-04 0 35 6 3 0.4770198E-04 0 38 6 4 0.3613976E-05 0 40 6 5 0.1460537E-06 0 42 6 6 0.1373465E-06 0 1 8 -8 0.8544255E-10 0 2 8 -7 0.2899590E-09 0 4 8 -6 0.3279696E-08 0 6 8 -5 0.5071492E-09 0 9 8 -4 0.1247420E-08 0 12 8 -3 0.4858852E-08 0 16 8 -2 0.2276824E-07 0 20 8 -1 0.3266661E-07 0 25 8 0 0.3533930E-06 0 29 8 1 0.3266662E-07 0 33 8 2 0.2276813E-07 0 36 8 3 0.4858866E-08 0 39 8 4 0.1247422E-08 0 41 8 5 0.5071463E-09 0 43 8 6 0.3279697E-08 0 44 8 7 0.2899575E-09 0 45 8 8 0.8544234E-10 1 21 0 0 0.1377025E-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 0.1869134E-01 1 0.2022480E-01 2 0.3058327E-02 3 0.1457820E-02 4 0.7235454E-04 5 0.1066186E-03 6 0.1266405E-04 7 0.2137386E-06 8 0.1405737E-07 9 0.1128871E-09 v, j, mj = 0 2 -2 0 0.3104552E-12 1 0.1520388E-02 2 0.2214087E-02 3 0.5376730E-02 4 0.3418806E-02 5 0.5183060E-03 6 0.1534412E-04 7 0.8693435E-07 8 0.4347852E-08 9 0.0000000E+00 v, j, mj = 0 2 -1 0 0.2693914E-14 1 0.1126635E-01 2 0.2350648E-01 3 0.7201853E-02 4 0.7066150E-03 5 0.3529644E-04 6 0.1007601E-05 7 0.4157963E-07 8 0.3229806E-08 9 0.0000000E+00 v, j, mj = 0 2 0 0 0.1007094E+00 1 0.8654515E-02 2 0.3745210E-02 3 0.1017379E-02 4 0.3145953E-03 5 0.7320797E-04 6 0.6056932E-05 7 0.1566264E-06 8 0.8362272E-08 9 0.0000000E+00 v, j, mj = 0 2 1 0 0.8269490E-14 1 0.1126635E-01 2 0.2350648E-01 3 0.7201853E-02 4 0.7066149E-03 5 0.3529650E-04 6 0.1007603E-05 7 0.4157963E-07 8 0.3229803E-08 9 0.0000000E+00 v, j, mj = 0 2 2 0 0.2539220E-12 1 0.1520388E-02 2 0.2214087E-02 3 0.5376729E-02 4 0.3418806E-02 5 0.5183060E-03 6 0.1534411E-04 7 0.8693430E-07 8 0.4347855E-08 9 0.0000000E+00 v, j, mj = 0 4 -4 0 0.1275227E-12 1 0.1699263E-05 2 0.3351014E-03 3 0.5883049E-03 4 0.1346050E-03 5 0.5438970E-05 6 0.3745429E-07 7 0.1683109E-07 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 -3 0 0.9854008E-06 1 0.1204792E-02 2 0.5332919E-02 3 0.2681373E-02 4 0.2738339E-03 5 0.7076435E-05 6 0.1779466E-06 7 0.1844182E-07 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 -2 0 0.8240179E-12 1 0.2196867E-01 2 0.1823915E-01 3 0.2524488E-02 4 0.1382220E-03 5 0.6704088E-05 6 0.1575153E-06 7 0.9846386E-08 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 -1 0 0.1621548E-13 1 0.2511338E-01 2 0.4311561E-02 3 0.1921493E-02 4 0.1641084E-03 5 0.5423956E-05 6 0.7251223E-07 7 0.2198672E-07 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 0 0 0.4397653E+00 1 0.5053054E-01 2 0.4082327E-01 3 0.2068057E-03 4 0.7945241E-04 5 0.7629739E-05 6 0.1274942E-06 7 0.1723491E-07 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 1 0 0.2331798E-13 1 0.2511338E-01 2 0.4311561E-02 3 0.1921493E-02 4 0.1641083E-03 5 0.5423958E-05 6 0.7251217E-07 7 0.2198676E-07 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 2 0 0.7876502E-12 1 0.2196867E-01 2 0.1823915E-01 3 0.2524489E-02 4 0.1382220E-03 5 0.6704085E-05 6 0.1575148E-06 7 0.9846388E-08 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 3 0 0.9849222E-06 1 0.1204792E-02 2 0.5332920E-02 3 0.2681373E-02 4 0.2738340E-03 5 0.7076436E-05 6 0.1779468E-06 7 0.1844180E-07 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 4 0 0.1454506E-12 1 0.1699251E-05 2 0.3351018E-03 3 0.5883049E-03 4 0.1346050E-03 5 0.5438976E-05 6 0.3745424E-07 7 0.1683110E-07 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 -6 0 0.1048971E-08 1 0.2098670E-07 2 0.1524969E-07 3 0.3486402E-07 4 0.4139516E-07 5 0.2369616E-07 6 0.1051868E-09 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 -5 0 0.4621902E-15 1 0.3961142E-08 2 0.7899725E-07 3 0.3248727E-07 4 0.1735645E-07 5 0.1324023E-07 6 0.1628943E-10 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 -4 0 0.1297618E-14 1 0.1639065E-05 2 0.1557897E-05 3 0.3105712E-06 4 0.7163450E-07 5 0.3472442E-07 6 0.6837830E-10 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 -3 0 0.5371026E-07 1 0.7888782E-05 2 0.3304426E-04 3 0.6217412E-05 4 0.4722211E-06 5 0.2536957E-07 6 0.1867968E-09 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 -2 0 0.1345387E-13 1 0.9444104E-05 2 0.6722289E-04 3 0.1692930E-04 4 0.5237382E-06 5 0.7827501E-08 6 0.3742681E-09 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 -1 0 0.8752275E-15 1 0.2478114E-02 2 0.6197120E-04 3 0.1259420E-04 4 0.1130548E-05 5 0.1839102E-06 6 0.2151250E-09 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 0 0 0.1539525E-01 1 0.7097134E-02 2 0.4806833E-04 3 0.2945574E-04 4 0.1499372E-06 5 0.3135566E-07 6 0.7915755E-11 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 1 0 0.8497053E-15 1 0.2478114E-02 2 0.6197121E-04 3 0.1259419E-04 4 0.1130548E-05 5 0.1839102E-06 6 0.2151262E-09 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 2 0 0.1408263E-13 1 0.9444127E-05 2 0.6722291E-04 3 0.1692930E-04 4 0.5237381E-06 5 0.7827495E-08 6 0.3742686E-09 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 3 0 0.5373871E-07 1 0.7888786E-05 2 0.3304426E-04 3 0.6217415E-05 4 0.4722208E-06 5 0.2536951E-07 6 0.1867970E-09 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 4 0 0.1467469E-14 1 0.1639077E-05 2 0.1557901E-05 3 0.3105714E-06 4 0.7163439E-07 5 0.3472435E-07 6 0.6837810E-10 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 5 0 0.1150608E-15 1 0.3959320E-08 2 0.7899468E-07 3 0.3248679E-07 4 0.1735640E-07 5 0.1324023E-07 6 0.1628945E-10 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 6 0 0.1048977E-08 1 0.2098711E-07 2 0.1524954E-07 3 0.3486446E-07 4 0.4139506E-07 5 0.2369617E-07 6 0.1051864E-09 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 8 -8 0 0.1842708E-16 1 0.8116359E-10 2 0.4278946E-11 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 0.6150014E-17 1 0.2795053E-09 2 0.1045365E-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 -6 0 0.1130413E-08 1 0.2049294E-08 2 0.9998868E-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 -5 0 0.5277968E-17 1 0.5054091E-09 2 0.1740097E-11 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 0.1687030E-17 1 0.1217852E-08 2 0.2956750E-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 -3 0 0.5188848E-10 1 0.4617860E-08 2 0.1891040E-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 -2 0 0.1281141E-16 1 0.2234716E-07 2 0.4210704E-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 -1 0 0.2533966E-16 1 0.3202237E-07 2 0.6442353E-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 0 0 0.1544743E-06 1 0.1893775E-06 2 0.9541115E-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 1 0 0.2281895E-16 1 0.3202239E-07 2 0.6442329E-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 2 0 0.7477051E-17 1 0.2234705E-07 2 0.4210721E-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 0.5189081E-10 1 0.4617871E-08 2 0.1891042E-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 0.2313394E-17 1 0.1217855E-08 2 0.2956700E-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 5 0 0.7292015E-17 1 0.5054062E-09 2 0.1740086E-11 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 0.1130415E-08 1 0.2049293E-08 2 0.9998891E-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 0.6355196E-17 1 0.2795040E-09 2 0.1045348E-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 8 0 0.2467056E-16 1 0.8116331E-10 2 0.4279001E-11 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 0.1226153E-07 1 0.1508716E-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 = 0.9990103 average vibrational energy (ev) = 0.000000 average rotational energy (ev) = 0.118281 average diffraction energy (ev) = 0.009989 the reaction probability = 0.9897107D-03 $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ total energy = -0.43080789D+01 trans energy = 0.43571429D+00 trans energy in z = 0.43571429D+00 total momentum = 0.10847330D+02 $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ ************************************ rotation-diffraction summed probabilities ************************************ v probability av edif av erot 0 0.1003503E+01 0.1293424E-01 0.1258910E+00 1 0.2487963E-06 0.1012274E-01 0.1120263E-01 ************************************ diffraction summed probabilities ************************************ v irot j m probability 0 21 0 0 0.4360650E-01 0 13 2 -2 0.1419455E-01 0 17 2 -1 0.3608835E-01 0 22 2 0 0.1021762E+00 0 26 2 1 0.3608835E-01 0 30 2 2 0.1419455E-01 0 7 4 -4 0.4349519E-02 0 10 4 -3 0.2102219E-01 0 14 4 -2 0.6261511E-01 0 18 4 -1 0.4736179E-01 0 23 4 0 0.4243267E+00 0 27 4 1 0.4736179E-01 0 31 4 2 0.6261511E-01 0 34 4 3 0.2102219E-01 0 37 4 4 0.4349520E-02 0 3 6 -6 0.1931106E-06 0 5 6 -5 0.9331923E-06 0 8 6 -4 0.2844952E-04 0 11 6 -3 0.2917538E-03 0 15 6 -2 0.5720854E-03 0 19 6 -1 0.7303061E-02 0 24 6 0 0.4572939E-01 0 28 6 1 0.7303061E-02 0 32 6 2 0.5720856E-03 0 35 6 3 0.2917540E-03 0 38 6 4 0.2844962E-04 0 40 6 5 0.9331298E-06 0 42 6 6 0.1931075E-06 0 1 8 -8 0.1739777E-08 0 2 8 -7 0.3452773E-08 0 4 8 -6 0.2483647E-07 0 6 8 -5 0.1367597E-07 0 9 8 -4 0.4011748E-07 0 12 8 -3 0.6840653E-07 0 16 8 -2 0.3879316E-06 0 20 8 -1 0.1259838E-05 0 25 8 0 0.4476992E-05 0 29 8 1 0.1259839E-05 0 33 8 2 0.3879312E-06 0 36 8 3 0.6840683E-07 0 39 8 4 0.4011718E-07 0 41 8 5 0.1367600E-07 0 43 8 6 0.2483655E-07 0 44 8 7 0.3452771E-08 0 45 8 8 0.1739777E-08 1 21 0 0 0.1844030E-06 1 13 2 -2 0.9641288E-09 1 17 2 -1 0.2347574E-07 1 22 2 0 0.1551365E-07 1 26 2 1 0.2347565E-07 1 30 2 2 0.9641163E-09 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 0.2193917E-01 1 0.1323848E-01 2 0.4268124E-02 3 0.3211664E-02 4 0.6076651E-03 5 0.2788683E-03 6 0.6074573E-04 7 0.1758300E-05 8 0.1981071E-07 9 0.8872361E-09 v, j, mj = 0 2 -2 0 0.8418840E-12 1 0.2782021E-02 2 0.1574754E-02 3 0.5074972E-02 4 0.3683452E-02 5 0.1010510E-02 6 0.6804880E-04 7 0.7827191E-06 8 0.8595082E-08 9 0.3443544E-09 v, j, mj = 0 2 -1 0 0.2410743E-13 1 0.9993184E-02 2 0.1672841E-01 3 0.8598689E-02 4 0.7140870E-03 5 0.5126565E-04 6 0.2622826E-05 7 0.8871409E-07 8 0.5679280E-08 9 0.1056543E-08 v, j, mj = 0 2 0 0 0.8840976E-01 1 0.2414194E-02 2 0.6946155E-02 3 0.3384744E-02 4 0.8131825E-03 5 0.1817110E-03 6 0.2563929E-04 7 0.8447064E-06 8 0.1372589E-07 9 0.8428671E-10 v, j, mj = 0 2 1 0 0.4611000E-13 1 0.9993185E-02 2 0.1672841E-01 3 0.8598687E-02 4 0.7140867E-03 5 0.5126578E-04 6 0.2622823E-05 7 0.8871417E-07 8 0.5679278E-08 9 0.1056549E-08 v, j, mj = 0 2 2 0 0.7198586E-12 1 0.2782020E-02 2 0.1574755E-02 3 0.5074968E-02 4 0.3683453E-02 5 0.1010510E-02 6 0.6804880E-04 7 0.7827188E-06 8 0.8595081E-08 9 0.3443527E-09 v, j, mj = 0 4 -4 0 0.1043436E-11 1 0.1379298E-04 2 0.1246434E-02 3 0.2189267E-02 4 0.8310911E-03 5 0.6782473E-04 6 0.1092194E-05 7 0.1788681E-07 8 0.1567520E-09 9 0.0000000E+00 v, j, mj = 0 4 -3 0 0.2083836E-05 1 0.3139095E-02 2 0.1154218E-01 3 0.5593044E-02 4 0.7132106E-03 5 0.3201614E-04 6 0.5468139E-06 7 0.1127953E-07 8 0.9722213E-09 9 0.0000000E+00 v, j, mj = 0 4 -2 0 0.6149473E-11 1 0.3396252E-01 2 0.2582395E-01 3 0.2585058E-02 4 0.2215137E-03 5 0.2141108E-04 6 0.6447904E-06 7 0.1221167E-07 8 0.2109068E-08 9 0.0000000E+00 v, j, mj = 0 4 -1 0 0.4831868E-13 1 0.3519617E-01 2 0.9346733E-02 3 0.2523808E-02 4 0.2808567E-03 5 0.1386554E-04 6 0.3355746E-06 7 0.1445143E-07 8 0.7605285E-08 9 0.0000000E+00 v, j, mj = 0 4 0 0 0.3243101E+00 1 0.6987962E-01 2 0.2897167E-01 3 0.8610492E-03 4 0.2804402E-03 5 0.2314491E-04 6 0.6289771E-06 7 0.2617705E-07 8 0.2897165E-08 9 0.0000000E+00 v, j, mj = 0 4 1 0 0.8496978E-13 1 0.3519617E-01 2 0.9346734E-02 3 0.2523808E-02 4 0.2808566E-03 5 0.1386553E-04 6 0.3355738E-06 7 0.1445140E-07 8 0.7605291E-08 9 0.0000000E+00 v, j, mj = 0 4 2 0 0.5929892E-11 1 0.3396252E-01 2 0.2582395E-01 3 0.2585060E-02 4 0.2215139E-03 5 0.2141107E-04 6 0.6447884E-06 7 0.1221168E-07 8 0.2109071E-08 9 0.0000000E+00 v, j, mj = 0 4 3 0 0.2082561E-05 1 0.3139095E-02 2 0.1154218E-01 3 0.5593045E-02 4 0.7132107E-03 5 0.3201615E-04 6 0.5468150E-06 7 0.1127948E-07 8 0.9722164E-09 9 0.0000000E+00 v, j, mj = 0 4 4 0 0.1157087E-11 1 0.1379238E-04 2 0.1246435E-02 3 0.2189267E-02 4 0.8310911E-03 5 0.6782472E-04 6 0.1092194E-05 7 0.1788689E-07 8 0.1567540E-09 9 0.0000000E+00 v, j, mj = 0 6 -6 0 0.1228596E-07 1 0.3044848E-07 2 0.5187221E-07 3 0.3861041E-07 4 0.2846105E-07 5 0.2110441E-07 6 0.1032804E-07 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 -5 0 0.5464132E-14 1 0.1911541E-06 2 0.4706790E-06 3 0.2069941E-06 4 0.4775350E-07 5 0.1264306E-07 6 0.3968440E-08 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 -4 0 0.3199567E-13 1 0.6933030E-05 2 0.1533982E-04 3 0.5698706E-05 4 0.4395883E-06 5 0.2977744E-07 6 0.8596168E-08 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 -3 0 0.7403605E-07 1 0.5242206E-04 2 0.1900788E-03 3 0.4570924E-04 4 0.3344144E-05 5 0.1157683E-06 6 0.9695489E-08 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 -2 0 0.2344762E-12 1 0.3899177E-04 2 0.4561302E-03 3 0.7562931E-04 4 0.1316601E-05 5 0.1324213E-07 6 0.4326015E-08 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 -1 0 0.9159300E-14 1 0.7059370E-02 2 0.1326145E-03 3 0.1048186E-03 4 0.6068820E-05 5 0.1418101E-06 6 0.4661858E-07 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 0 0 0.3627801E-01 1 0.8488779E-02 2 0.8368745E-03 3 0.1231717E-03 4 0.2479078E-05 5 0.7383582E-07 6 0.6215558E-08 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 1 0 0.5698482E-14 1 0.7059370E-02 2 0.1326146E-03 3 0.1048186E-03 4 0.6068825E-05 5 0.1418105E-06 6 0.4661862E-07 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 2 0 0.2360589E-12 1 0.3899187E-04 2 0.4561302E-03 3 0.7562935E-04 4 0.1316599E-05 5 0.1324206E-07 6 0.4325991E-08 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 3 0 0.7412501E-07 1 0.5242209E-04 2 0.1900789E-03 3 0.4570927E-04 4 0.3344140E-05 5 0.1157681E-06 6 0.9695501E-08 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 4 0 0.2658936E-13 1 0.6933123E-05 2 0.1533983E-04 3 0.5698701E-05 4 0.4395877E-06 5 0.2977737E-07 6 0.8596195E-08 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 5 0 0.4438281E-14 1 0.1911322E-06 2 0.4706435E-06 3 0.2069890E-06 4 0.4775358E-07 5 0.1264305E-07 6 0.3968458E-08 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 6 0 0.1228570E-07 1 0.3044945E-07 2 0.5186434E-07 3 0.3861424E-07 4 0.2846119E-07 5 0.2110455E-07 6 0.1032808E-07 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 8 -8 0 0.3223342E-17 1 0.3741489E-09 2 0.2622772E-09 3 0.1103351E-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 8 -7 0 0.9711295E-18 1 0.3730704E-09 2 0.1418519E-08 3 0.1661184E-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 8 -6 0 0.1397204E-07 1 0.9375401E-08 2 0.9020423E-09 3 0.5869773E-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 8 -5 0 0.4177272E-17 1 0.3914293E-08 2 0.7031821E-08 3 0.2729856E-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 8 -4 0 0.6266743E-19 1 0.1641382E-07 2 0.1387043E-07 3 0.9833234E-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 8 -3 0 0.5831205E-08 1 0.1362392E-07 2 0.1685645E-07 3 0.3209496E-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 8 -2 0 0.1743221E-15 1 0.1402293E-06 2 0.1267252E-06 3 0.1209772E-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 8 -1 0 0.4035583E-17 1 0.6655937E-06 2 0.1465432E-06 3 0.4477015E-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 8 0 0 0.1925501E-05 1 0.2335067E-05 2 0.1101953E-06 3 0.1062292E-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 8 1 0 0.6853436E-17 1 0.6655941E-06 2 0.1465431E-06 3 0.4477016E-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 8 2 0 0.5022288E-16 1 0.1402290E-06 2 0.1267250E-06 3 0.1209772E-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 8 3 0 0.5831148E-08 1 0.1362424E-07 2 0.1685654E-07 3 0.3209490E-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 8 4 0 0.1638939E-16 1 0.1641352E-07 2 0.1387045E-07 3 0.9833204E-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 8 5 0 0.1050649E-17 1 0.3914275E-08 2 0.7031874E-08 3 0.2729852E-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 8 6 0 0.1397211E-07 1 0.9375413E-08 2 0.9020473E-09 3 0.5869783E-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 8 7 0 0.1411269E-17 1 0.3730656E-09 2 0.1418521E-08 3 0.1661184E-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 8 8 0 0.3584321E-17 1 0.3741492E-09 2 0.2622752E-09 3 0.1103352E-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 = 1 0 0 0 0.4193982E-07 1 0.1074420E-06 2 0.3348249E-07 3 0.1538685E-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 = 1 2 -2 0 0.7985376E-17 1 0.8828993E-09 2 0.8122950E-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 2 -1 0 0.9534886E-18 1 0.2113396E-07 2 0.2341779E-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 = 1 2 0 0 0.8660615E-09 1 0.1451619E-07 2 0.1314064E-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 = 1 2 1 0 0.1911612E-18 1 0.2113387E-07 2 0.2341783E-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 = 1 2 2 0 0.7014776E-18 1 0.8828871E-09 2 0.8122921E-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 sum of the probabilities = 1.0035032 average vibrational energy (ev) = 0.000000 average rotational energy (ev) = 0.125891 average diffraction energy (ev) = 0.012934 the reaction probability = -0.3503158D-02 $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ total energy = -0.42509360D+01 trans energy = 0.49285714D+00 trans energy in z = 0.49285714D+00 total momentum = 0.11536724D+02 $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ ************************************ rotation-diffraction summed probabilities ************************************ v probability av edif av erot 0 0.1000458E+01 0.1585335E-01 0.1350810E+00 1 0.6259942E-05 0.7856831E-02 0.7309867E-02 ************************************ diffraction summed probabilities ************************************ v irot j m probability 0 21 0 0 0.3978081E-01 0 13 2 -2 0.1291981E-01 0 17 2 -1 0.2920182E-01 0 22 2 0 0.1061701E+00 0 26 2 1 0.2920182E-01 0 30 2 2 0.1291980E-01 0 7 4 -4 0.1095561E-01 0 10 4 -3 0.3595218E-01 0 14 4 -2 0.7507795E-01 0 18 4 -1 0.5052779E-01 0 23 4 0 0.3141640E+00 0 27 4 1 0.5052778E-01 0 31 4 2 0.7507795E-01 0 34 4 3 0.3595218E-01 0 37 4 4 0.1095561E-01 0 3 6 -6 0.5418752E-06 0 5 6 -5 0.8918003E-05 0 8 6 -4 0.1816812E-03 0 11 6 -3 0.1093654E-02 0 15 6 -2 0.2006742E-02 0 19 6 -1 0.1623970E-01 0 24 6 0 0.7189041E-01 0 28 6 1 0.1623970E-01 0 32 6 2 0.2006743E-02 0 35 6 3 0.1093654E-02 0 38 6 4 0.1816816E-03 0 40 6 5 0.8917860E-05 0 42 6 6 0.5417520E-06 0 1 8 -8 0.5237955E-08 0 2 8 -7 0.1108572E-07 0 4 8 -6 0.7058838E-07 0 6 8 -5 0.3876467E-07 0 9 8 -4 0.1245067E-06 0 12 8 -3 0.2446514E-06 0 16 8 -2 0.9362713E-06 0 20 8 -1 0.1819853E-04 0 25 8 0 0.8031242E-04 0 29 8 1 0.1819854E-04 0 33 8 2 0.9362715E-06 0 36 8 3 0.2446541E-06 0 39 8 4 0.1245071E-06 0 41 8 5 0.3876395E-07 0 43 8 6 0.7058860E-07 0 44 8 7 0.1108569E-07 0 45 8 8 0.5237998E-08 1 21 0 0 0.5202744E-05 1 13 2 -2 0.1764900E-07 1 17 2 -1 0.1034042E-06 1 22 2 0 0.8150917E-06 1 26 2 1 0.1034042E-06 1 30 2 2 0.1764903E-07 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 0.2069280E-01 1 0.8519359E-02 2 0.5748739E-02 3 0.2295188E-02 4 0.1226366E-02 5 0.9753665E-03 6 0.3035039E-03 7 0.1940305E-04 8 0.8682599E-07 9 0.1380930E-08 v, j, mj = 0 2 -2 0 0.3187338E-11 1 0.2471068E-02 2 0.2041977E-02 3 0.4593904E-02 4 0.2606538E-02 5 0.1054160E-02 6 0.1477853E-03 7 0.4358247E-05 8 0.1444106E-07 9 0.9395632E-09 v, j, mj = 0 2 -1 0 0.2372489E-12 1 0.5701367E-02 2 0.1357171E-01 3 0.9073077E-02 4 0.7527592E-03 5 0.8941432E-04 6 0.1310084E-04 7 0.3813307E-06 8 0.5173448E-08 9 0.1510255E-08 v, j, mj = 0 2 0 0 0.6791393E-01 1 0.1880583E-01 2 0.9009200E-02 3 0.7944123E-02 4 0.1843778E-02 5 0.5290449E-03 6 0.1176213E-03 7 0.6480871E-05 8 0.5791709E-07 9 0.1988097E-08 v, j, mj = 0 2 1 0 0.2974776E-12 1 0.5701369E-02 2 0.1357171E-01 3 0.9073074E-02 4 0.7527589E-03 5 0.8941456E-04 6 0.1310082E-04 7 0.3813303E-06 8 0.5173426E-08 9 0.1510270E-08 v, j, mj = 0 2 2 0 0.2923572E-11 1 0.2471066E-02 2 0.2041978E-02 3 0.4593900E-02 4 0.2606539E-02 5 0.1054160E-02 6 0.1477853E-03 7 0.4358249E-05 8 0.1444118E-07 9 0.9395619E-09 v, j, mj = 0 4 -4 0 0.6062331E-11 1 0.9606124E-04 2 0.3612083E-02 3 0.4638968E-02 4 0.2241315E-02 5 0.3542915E-03 6 0.1275637E-04 7 0.1307943E-06 8 0.2555638E-08 9 0.0000000E+00 v, j, mj = 0 4 -3 0 0.5682244E-05 1 0.7148754E-02 2 0.2036587E-01 3 0.7487108E-02 4 0.8755542E-03 5 0.6763743E-04 6 0.1553923E-05 7 0.1086665E-07 8 0.2489567E-08 9 0.0000000E+00 v, j, mj = 0 4 -2 0 0.2892700E-10 1 0.4812743E-01 2 0.2551649E-01 3 0.1252889E-02 4 0.1557095E-03 5 0.2339580E-04 6 0.1981193E-05 7 0.5232789E-07 8 0.2240885E-08 9 0.0000000E+00 v, j, mj = 0 4 -1 0 0.1095624E-12 1 0.3433591E-01 2 0.1399406E-01 3 0.1838544E-02 4 0.3289432E-03 5 0.2872393E-04 6 0.1570452E-05 7 0.2897578E-07 8 0.9766029E-08 9 0.0000000E+00 v, j, mj = 0 4 0 0 0.2004015E+00 1 0.9526455E-01 2 0.1575303E-01 3 0.2089573E-02 4 0.6040575E-03 5 0.4857341E-04 6 0.2606201E-05 7 0.3280159E-07 8 0.5894550E-08 9 0.0000000E+00 v, j, mj = 0 4 1 0 0.2008990E-12 1 0.3433590E-01 2 0.1399406E-01 3 0.1838543E-02 4 0.3289431E-03 5 0.2872389E-04 6 0.1570450E-05 7 0.2897578E-07 8 0.9766027E-08 9 0.0000000E+00 v, j, mj = 0 4 2 0 0.2837789E-10 1 0.4812743E-01 2 0.2551649E-01 3 0.1252892E-02 4 0.1557100E-03 5 0.2339580E-04 6 0.1981191E-05 7 0.5232809E-07 8 0.2240889E-08 9 0.0000000E+00 v, j, mj = 0 4 3 0 0.5679084E-05 1 0.7148754E-02 2 0.2036588E-01 3 0.7487112E-02 4 0.8755549E-03 5 0.6763743E-04 6 0.1553923E-05 7 0.1086674E-07 8 0.2489574E-08 9 0.0000000E+00 v, j, mj = 0 4 4 0 0.6409796E-11 1 0.9605883E-04 2 0.3612086E-02 3 0.4638970E-02 4 0.2241315E-02 5 0.3542914E-03 6 0.1275637E-04 7 0.1307942E-06 8 0.2555631E-08 9 0.0000000E+00 v, j, mj = 0 6 -6 0 0.1669838E-06 1 0.9150984E-07 2 0.1057549E-06 3 0.6646531E-07 4 0.5276076E-07 5 0.3231578E-07 6 0.2050566E-07 7 0.5579205E-08 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 -5 0 0.3661585E-13 1 0.9724497E-06 2 0.4722734E-05 3 0.2837233E-05 4 0.3091087E-06 5 0.5982100E-07 6 0.1148997E-07 7 0.5166616E-08 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 -4 0 0.3237128E-12 1 0.3233512E-04 2 0.1093957E-03 3 0.3565881E-04 4 0.4071509E-05 5 0.1955160E-06 6 0.2033448E-07 7 0.4168491E-08 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 -3 0 0.5767110E-07 1 0.2361895E-03 2 0.6725860E-03 3 0.1755538E-03 4 0.9066215E-05 5 0.1775565E-06 6 0.1942094E-07 7 0.3625948E-08 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 -2 0 0.1829129E-11 1 0.1868355E-03 2 0.1674264E-02 3 0.1448462E-03 4 0.7329829E-06 5 0.5304456E-07 6 0.8606865E-08 7 0.2395588E-08 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 -1 0 0.4869874E-13 1 0.1482358E-01 2 0.1041847E-02 3 0.3661263E-03 4 0.7784636E-05 5 0.3318873E-06 6 0.2131389E-07 7 0.3445750E-08 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 0 0 0.6108304E-01 1 0.6060720E-02 2 0.4488685E-02 3 0.2520509E-03 4 0.5593598E-05 5 0.2917349E-06 6 0.2083172E-07 7 0.3326281E-08 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 1 0 0.1706822E-13 1 0.1482358E-01 2 0.1041847E-02 3 0.3661263E-03 4 0.7784649E-05 5 0.3318884E-06 6 0.2131388E-07 7 0.3445770E-08 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 2 0 0.1857578E-11 1 0.1868355E-03 2 0.1674264E-02 3 0.1448463E-03 4 0.7329955E-06 5 0.5304413E-07 6 0.8606853E-08 7 0.2395582E-08 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 3 0 0.5768380E-07 1 0.2361896E-03 2 0.6725862E-03 3 0.1755539E-03 4 0.9066198E-05 5 0.1775561E-06 6 0.1942087E-07 7 0.3625928E-08 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 4 0 0.2912471E-12 1 0.3233549E-04 2 0.1093958E-03 3 0.3565878E-04 4 0.4071504E-05 5 0.1955158E-06 6 0.2033439E-07 7 0.4168478E-08 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 5 0 0.3034901E-13 1 0.9724315E-06 2 0.4722629E-05 3 0.2837211E-05 4 0.3091107E-06 5 0.5982127E-07 6 0.1148997E-07 7 0.5166617E-08 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 6 0 0.1669777E-06 1 0.9150631E-07 2 0.1056377E-06 3 0.6646407E-07 4 0.5276566E-07 5 0.3231574E-07 6 0.2050565E-07 7 0.5579197E-08 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 8 -8 0 0.5502916E-16 1 0.1530829E-08 2 0.6621406E-09 3 0.1249475E-08 4 0.1795511E-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 8 -7 0 0.1695047E-17 1 0.1280682E-08 2 0.2050537E-08 3 0.3076751E-08 4 0.4677745E-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 8 -6 0 0.3711651E-07 1 0.1494836E-07 2 0.1432603E-07 3 0.2625155E-08 4 0.1572325E-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 8 -5 0 0.1641154E-17 1 0.8250548E-08 2 0.1376369E-07 3 0.1299448E-07 4 0.3755956E-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 8 -4 0 0.1374758E-15 1 0.3392289E-07 2 0.2680264E-07 3 0.4534955E-07 4 0.1843159E-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 8 -3 0 0.6998875E-08 1 0.4781308E-07 2 0.9511917E-07 3 0.7520256E-07 4 0.1951769E-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 8 -2 0 0.1762506E-15 1 0.2122048E-06 2 0.5580658E-06 3 0.1329337E-06 4 0.3306699E-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 8 -1 0 0.3928777E-16 1 0.1595210E-04 2 0.1572702E-05 3 0.5875033E-06 4 0.8623190E-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 8 0 0 0.3620893E-04 1 0.4239403E-04 2 0.1568170E-05 3 0.1275027E-06 4 0.1378534E-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 8 1 0 0.7051843E-17 1 0.1595210E-04 2 0.1572704E-05 3 0.5875030E-06 4 0.8623187E-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 8 2 0 0.2430148E-15 1 0.2122042E-06 2 0.5580664E-06 3 0.1329339E-06 4 0.3306695E-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 8 3 0 0.7001495E-08 1 0.4781383E-07 2 0.9511830E-07 3 0.7520285E-07 4 0.1951763E-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 8 4 0 0.3815376E-16 1 0.3392328E-07 2 0.2680247E-07 3 0.4534973E-07 4 0.1843159E-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 8 5 0 0.2235299E-16 1 0.8250142E-08 2 0.1376339E-07 3 0.1299447E-07 4 0.3755945E-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 8 6 0 0.3711661E-07 1 0.1494850E-07 2 0.1432600E-07 3 0.2625181E-08 4 0.1572296E-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 8 7 0 0.1381822E-17 1 0.1280645E-08 2 0.2050528E-08 3 0.3076774E-08 4 0.4677739E-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 8 8 0 0.7022167E-16 1 0.1530876E-08 2 0.6621190E-09 3 0.1249485E-08 4 0.1795518E-08 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 0.2100208E-05 1 0.2586690E-05 2 0.5016766E-06 3 0.1356608E-07 4 0.6034775E-09 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 1 2 -2 0 0.8661159E-17 1 0.7328906E-08 2 0.7660679E-08 3 0.2659412E-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 = 1 2 -1 0 0.1344504E-17 1 0.4191018E-07 2 0.4736104E-07 3 0.1413297E-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 = 1 2 0 0 0.2070560E-06 1 0.4945941E-06 2 0.8991131E-07 3 0.2353022E-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 = 1 2 1 0 0.8544328E-17 1 0.4191022E-07 2 0.4736104E-07 3 0.1413292E-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 = 1 2 2 0 0.7277149E-17 1 0.7328900E-08 2 0.7660693E-08 3 0.2659438E-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 sum of the probabilities = 1.0004638 average vibrational energy (ev) = 0.000003 average rotational energy (ev) = 0.135080 average diffraction energy (ev) = 0.015853 the reaction probability = -0.4638485D-03 etrans(icomin)= 0.151114 etrans(icomax)= 0.548327 etrans= 0.550000 CPU TIMES Total computation 121555.3950 (a) ... Propagating the wavefunction 119038.2226 (b) Setup time 2239.7063 Saving the wave function for rerun 49.6421 Calculating averages 6.5514 Calculating and saving BK-coeffs 12.6644 Asymptotic analysis 2.7397 Saving the flux coefficients 0.0000 Flux analysis 0.0000 ----------------------------------------------------- Sum 121349.5266 (a) ... FFTs along X and Y 5690.7620 Kinetic energy operation along Z 31634.1032 Kinetic energy operation along r 25813.3553 Potential energy multiplication 14264.5940 Legengre transforms 33410.8160 Shifting the wavefunction 2974.9764 Kinetic energy multiplications (xy) 555.7148 Absorbing the wavefunction 644.7772 Projection formalism 17.6159 Operations on specular grid 0.2154 ----------------------------------------------------- Sum 115006.9302 (b) ... Potential initialisation time 0.0000 Potential setup time 2209.0925 FFTs along X 2936.2090 FFTs along Y 2754.5530 Time spent on FGH for asympwf 0.4992 Ending date and time: Sun Jul 21 07:09:44 CEST 2019