Starting date and time: Sat Jul 20 21:33:45 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 20190720 at 213345.560 *** * 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: v0j4mj3-0.15eV-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: 3 * 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: 3 * 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 = 3 ... *** 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 = 0.30040741E-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 = 144 iz = 148 iz = 152 iz = 156 iz = 160 iz = 146 iz = 143 iz = 150 iz = 154 iz = 158 iz = 162 iz = 147 iz = 151 iz = 155 iz = 145 iz = 159 iz = 149 iz = 153 iz = 157 iz = 161 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 = 0.18235646E+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 = 223 ******************************************************************************** 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 = 8944 ******************************************************************************** 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 13.99129302 1.48091056 0.23771106E-01 0.14000000E+04 0.99999864 13.86493483 1.48091001 0.16829990E-01 0.14500000E+04 0.99999859 13.73855654 1.48091995 0.11939059E-01 0.15000000E+04 0.99999854 13.61215637 1.48092983 0.84968538E-02 0.15500000E+04 0.99999849 13.48573232 1.48092907 0.60728836E-02 0.16000000E+04 0.99999845 13.35928209 1.48093087 0.43625315E-02 0.16500000E+04 0.99999840 13.23280307 1.48093461 0.31518889E-02 0.17000000E+04 0.99999835 13.10629228 1.48093852 0.22914423E-02 0.17500000E+04 0.99999830 12.97974636 1.48094928 0.16769307E-02 0.18000000E+04 0.99999825 12.85316160 1.48097155 0.12356797E-02 0.18500000E+04 0.99999820 12.72653392 1.48099461 0.91697932E-03 0.19000000E+04 0.99999815 12.59985891 1.48100875 0.68536622E-03 0.19500000E+04 0.99999811 12.47313187 1.48102672 0.51595965E-03 0.20000000E+04 0.99999806 12.34634785 1.48104995 0.39123440E-03 0.20500000E+04 0.99999801 12.21950168 1.48107356 0.29879115E-03 0.21000000E+04 0.99999796 12.09258804 1.48110599 0.22981252E-03 0.21500000E+04 0.99999791 11.96560143 1.48114844 0.17799573E-03 0.22000000E+04 0.99999786 11.83853628 1.48119070 0.13881025E-03 0.22500000E+04 0.99999781 11.71138690 1.48122381 0.10898047E-03 0.23000000E+04 0.99999777 11.58414750 1.48125974 0.86124778E-04 0.23500000E+04 0.99999772 11.45681223 1.48130179 0.68500144E-04 0.24000000E+04 0.99999767 11.32937516 1.48134275 0.54823721E-04 0.24500000E+04 0.99999762 11.20183032 1.48139212 0.44145520E-04 0.25000000E+04 0.99999757 11.07417165 1.48144884 0.35757844E-04 0.25500000E+04 0.99999752 10.94639309 1.48150375 0.29130402E-04 0.26000000E+04 0.99999747 10.81848859 1.48154842 0.23863553E-04 0.26500000E+04 0.99999743 10.69045213 1.48159532 0.19654167E-04 0.27000000E+04 0.99999738 10.56227784 1.48164912 0.16271940E-04 0.27500000E+04 0.99999733 10.43396001 1.48170131 0.13539730E-04 0.28000000E+04 0.99999728 10.30549326 1.48176115 0.11321267E-04 0.28500000E+04 0.99999723 10.17687263 1.48182780 0.95109898E-05 0.29000000E+04 0.99999718 10.04809375 1.48189125 0.80266871E-05 0.29500000E+04 0.99999713 9.91915302 1.48194549 0.68037816E-05 0.30000000E+04 0.99999709 9.79004780 1.48200291 0.57920889E-05 0.30500000E+04 0.99999704 9.66077669 1.48206903 0.49513199E-05 0.31000000E+04 0.99999699 9.53133980 1.48213570 0.42496261E-05 0.31500000E+04 0.99999694 9.40173903 1.48221081 0.36615736E-05 0.32000000E+04 0.99999689 9.27197844 1.48229557 0.31667776E-05 0.32500000E+04 0.99999684 9.14206465 1.48237888 0.27488329E-05 0.33000000E+04 0.99999679 9.01200722 1.48245925 0.23944665E-05 0.33500000E+04 0.99999674 8.88181912 1.48254856 0.20928811E-05 0.34000000E+04 0.99999669 8.75151717 1.48265565 0.18352632E-05 0.34500000E+04 0.99999664 8.62112260 1.48277361 0.16144156E-05 0.35000000E+04 0.99999659 8.49066152 1.48291052 0.14244602E-05 0.35500000E+04 0.99999654 8.36016546 1.48307262 0.12603406E-05 0.36000000E+04 0.99999649 8.22967190 1.48325003 0.11185360E-05 0.36500000E+04 0.99999644 8.09922483 1.48344761 0.99544432E-06 0.37000000E+04 0.99999639 7.96887525 1.48368033 0.88824856E-06 0.37500000E+04 0.99999634 7.83868164 1.48396262 0.79460237E-06 0.38000000E+04 0.99999629 7.70871046 1.48429170 0.71256810E-06 0.38500000E+04 0.99999623 7.57903650 1.48467936 0.64053890E-06 0.39000000E+04 0.99999618 7.44974328 1.48513812 0.57715894E-06 0.39500000E+04 0.99999612 7.32092324 1.48566351 0.52106061E-06 0.40000000E+04 0.99999606 7.19267803 1.48626582 0.47166015E-06 0.40500000E+04 0.99999599 7.06511849 1.48696463 0.42788431E-06 0.41000000E+04 0.99999591 6.93836470 1.48777630 0.38898708E-06 0.41500000E+04 0.99999581 6.81254585 1.48870121 0.35431725E-06 0.42000000E+04 0.99999569 6.68779994 1.48974726 0.32331811E-06 0.42500000E+04 0.99999552 6.56427352 1.49092481 0.29553946E-06 0.43000000E+04 0.99999528 6.44212113 1.49222551 0.27063392E-06 0.43500000E+04 0.99999495 6.32150483 1.49364858 0.24812560E-06 0.44000000E+04 0.99999449 6.20259347 1.49520315 0.22814179E-06 0.44500000E+04 0.99999384 6.08556193 1.49688847 0.21019356E-06 0.45000000E+04 0.99999294 5.97059026 1.49869046 0.19399408E-06 0.45500000E+04 0.99999171 5.85786269 1.50059437 0.17929464E-06 0.46000000E+04 0.99999004 5.74756666 1.50259011 0.16590946E-06 0.46500000E+04 0.99998782 5.63989178 1.50464912 0.15370754E-06 0.47000000E+04 0.99998493 5.53502875 1.50674527 0.14258602E-06 0.47500000E+04 0.99998120 5.43316838 1.50886223 0.13245019E-06 0.48000000E+04 0.99997650 5.33450048 1.51097348 0.12321170E-06 0.48500000E+04 0.99997066 5.23921291 1.51304405 0.11479454E-06 0.49000000E+04 0.99996353 5.14749042 1.51503885 0.10713218E-06 0.49500000E+04 0.99995496 5.05951363 1.51693322 0.99951221E-07 0.50000000E+04 0.99994485 4.97545786 1.51869785 0.93587127E-07 0.50500000E+04 0.99993310 4.89549191 1.52031249 0.87748903E-07 0.51000000E+04 0.99991968 4.81977666 1.52177585 0.82356479E-07 0.51500000E+04 0.99990463 4.74846367 1.52308877 0.77349937E-07 0.52000000E+04 0.99988801 4.68169380 1.52424948 0.72693468E-07 0.52500000E+04 0.99987000 4.61959585 1.52525606 0.68366556E-07 0.53000000E+04 0.99985080 4.56228568 1.52610759 0.64352802E-07 0.53500000E+04 0.99983070 4.50986556 1.52679285 0.60633967E-07 0.54000000E+04 0.99981000 4.46242406 1.52729414 0.57191332E-07 0.54500000E+04 0.99978908 4.42003629 1.52759971 0.54007529E-07 0.55000000E+04 0.99976827 4.38276434 1.52769851 0.51063300E-07 0.55500000E+04 0.99974794 4.35065770 1.52758405 0.48156057E-07 0.56000000E+04 0.99972838 4.32375349 1.52726528 0.45637457E-07 0.56500000E+04 0.99970989 4.30207645 1.52676868 0.43293608E-07 0.57000000E+04 0.99969266 4.28563856 1.52612909 0.41115771E-07 0.57500000E+04 0.99967684 4.27443861 1.52537881 0.39069139E-07 0.58000000E+04 0.99966252 4.26846200 1.52454393 0.37150106E-07 0.58500000E+04 0.99964971 4.26768083 1.52363150 0.35368271E-07 0.59000000E+04 0.99963838 4.27205457 1.52262879 0.33692465E-07 0.59500000E+04 0.99962846 4.28153111 1.52151803 0.32148353E-07 0.60000000E+04 0.99961983 4.29604784 1.52029227 0.30695488E-07 0.60500000E+04 0.99961238 4.31553263 1.51896501 0.29231087E-07 0.61000000E+04 0.99960597 4.33990446 1.51756944 0.27903487E-07 0.61500000E+04 0.99960046 4.36907368 1.51615102 0.26740688E-07 0.62000000E+04 0.99959574 4.40294226 1.51474675 0.25289928E-07 0.62500000E+04 0.99959168 4.44140407 1.51336886 0.24095716E-07 0.63000000E+04 0.99958820 4.48434565 1.51200557 0.23240987E-07 0.63500000E+04 0.99958519 4.53164722 1.51063382 0.22127919E-07 0.64000000E+04 0.99958259 4.58318383 1.50923737 0.20841484E-07 0.64500000E+04 0.99958034 4.63882645 1.50782089 0.20424444E-07 0.65000000E+04 0.99957838 4.69844268 1.50641241 0.20049114E-07 0.65500000E+04 0.99957668 4.76189731 1.50504824 0.18398751E-07 0.66000000E+04 0.99957520 4.82905264 1.50375192 0.17699989E-07 0.66500000E+04 0.99957391 4.89976886 1.50252427 0.19293622E-07 0.67000000E+04 0.99957278 4.97390465 1.50134685 0.19161896E-07 0.67500000E+04 0.99957180 5.05131788 1.50019673 0.17033592E-07 ==> ZAnalysis on specular channel fixed at Z = 0.16800000E+02 0.68000000E+04 0.99957095 5.13186639 1.49906374 0.20354351E-07 0.68500000E+04 0.99957020 5.21540865 1.49795839 0.28682961E-07 0.69000000E+04 0.99956955 5.30180434 1.49690407 0.32223419E-07 0.69500000E+04 0.99956897 5.39091462 1.49591957 0.35459933E-07 0.70000000E+04 0.99956847 5.48260248 1.49500703 0.56146327E-07 0.70500000E+04 0.99956801 5.57673299 1.49415157 0.92665894E-07 0.71000000E+04 0.99956759 5.67317362 1.49333263 0.12751174E-06 0.71500000E+04 0.99956718 5.77179463 1.49253892 0.17222526E-06 0.72000000E+04 0.99956678 5.87246944 1.49177568 0.26721751E-06 0.72500000E+04 0.99956634 5.97507489 1.49105892 0.42476074E-06 0.73000000E+04 0.99956584 6.07949150 1.49040126 0.62246473E-06 0.73500000E+04 0.99956522 6.18560355 1.48980149 0.87938306E-06 0.74000000E+04 0.99956444 6.29329920 1.48924477 0.12863304E-05 0.74500000E+04 0.99956339 6.40247048 1.48871310 0.19194714E-05 0.75000000E+04 0.99956199 6.51301339 1.48819824 0.27800471E-05 0.75500000E+04 0.99956008 6.62482790 1.48770664 0.38917168E-05 0.76000000E+04 0.99955747 6.73781794 1.48725253 0.54187869E-05 0.76500000E+04 0.99955393 6.85189137 1.48684494 0.75941363E-05 0.77000000E+04 0.99954914 6.96695989 1.48647923 0.10547352E-04 0.77500000E+04 0.99954273 7.08293888 1.48613956 0.14323088E-04 0.78000000E+04 0.99953419 7.19974726 1.48580999 0.19107554E-04 0.78500000E+04 0.99952295 7.31730727 1.48548592 0.25333490E-04 0.79000000E+04 0.99950826 7.43554425 1.48517666 0.33481119E-04 0.79500000E+04 0.99948925 7.55438640 1.48489680 0.43853905E-04 0.80000000E+04 0.99946484 7.67376456 1.48465323 0.56686079E-04 0.80500000E+04 0.99943377 7.79361192 1.48443863 0.72490331E-04 0.81000000E+04 0.99939452 7.91386372 1.48423623 0.92194002E-04 0.81500000E+04 0.99934532 8.03445702 1.48403193 0.11686099E-03 0.82000000E+04 0.99928410 8.15533026 1.48382464 0.14734931E-03 0.82500000E+04 0.99920843 8.27642306 1.48362652 0.18437351E-03 0.83000000E+04 0.99911552 8.39767579 1.48345263 0.22893008E-03 0.83500000E+04 0.99900216 8.51902926 1.48330805 0.28254148E-03 0.84000000E+04 0.99886464 8.64042435 1.48318321 0.34697430E-03 0.84500000E+04 0.99869875 8.76180166 1.48306082 0.42372672E-03 0.85000000E+04 0.99849966 8.88310105 1.48292877 0.51388907E-03 0.85500000E+04 0.99826189 9.00426129 1.48278916 0.61856707E-03 0.86000000E+04 0.99797924 9.12521967 1.48265642 0.73941289E-03 0.86500000E+04 0.99764473 9.24591171 1.48254548 0.87873334E-03 0.87000000E+04 0.99725057 9.36627106 1.48245934 0.10391488E-02 0.87500000E+04 0.99678812 9.48622948 1.48238644 0.12232809E-02 0.88000000E+04 0.99624797 9.60571720 1.48230955 0.14338896E-02 0.88500000E+04 0.99561993 9.72466338 1.48221890 0.16744175E-02 0.89000000E+04 0.99489320 9.84299693 1.48211961 0.19494388E-02 0.89500000E+04 0.99405647 9.96064749 1.48202759 0.22645601E-02 0.90000000E+04 0.99309811 10.07754656 1.48195664 0.26257108E-02 0.90500000E+04 0.99200640 10.19362876 1.48190708 0.30382097E-02 0.91000000E+04 0.99076969 10.30883297 1.48186540 0.35061055E-02 0.91500000E+04 0.98937664 10.42310340 1.48181496 0.40319787E-02 0.92000000E+04 0.98781635 10.53639030 1.48174894 0.46170094E-02 0.92500000E+04 0.98607848 10.64865044 1.48167574 0.52609948E-02 0.93000000E+04 0.98415330 10.75984705 1.48161254 0.59621795E-02 0.93500000E+04 0.98203170 10.86994950 1.48157142 0.67170480E-02 0.94000000E+04 0.97970507 10.97893256 1.48154926 0.75203160E-02 0.94500000E+04 0.97716523 11.08677549 1.48152987 0.83652904E-02 0.95000000E+04 0.97440426 11.19346095 1.48149667 0.92445953E-02 0.95500000E+04 0.97141442 11.29897402 1.48144547 0.10151060E-01 0.96000000E+04 0.96818798 11.40330132 1.48138805 0.11078390E-01 0.96500000E+04 0.96471717 11.50643032 1.48134345 0.12021341E-01 0.97000000E+04 0.96099413 11.60834888 1.48132301 0.12975452E-01 0.97500000E+04 0.95701091 11.70904505 1.48132112 0.13936556E-01 0.98000000E+04 0.95275949 11.80850699 1.48131936 0.14900354E-01 0.98500000E+04 0.94823181 11.90672299 1.48130064 0.15862123E-01 0.99000000E+04 0.94341983 12.00368159 1.48126199 0.16816549E-01 0.99500000E+04 0.93831558 12.09937168 1.48121676 0.17757773E-01 0.10000000E+05 0.93291123 12.19378267 1.48118445 0.18679599E-01 0.10050000E+05 0.92719920 12.28690461 1.48117532 0.19575691E-01 0.10100000E+05 0.92117219 12.37872833 1.48118223 0.20439746E-01 0.10150000E+05 0.91482335 12.46924569 1.48118649 0.21265652E-01 0.10200000E+05 0.90814633 12.55844963 1.48117277 0.22047632E-01 0.10250000E+05 0.90113544 12.64633446 1.48114093 0.22780316E-01 0.10300000E+05 0.89378578 12.73289585 1.48110625 0.23458736E-01 0.10350000E+05 0.88609330 12.81813097 1.48108756 0.24078388E-01 0.10400000E+05 0.87805492 12.90203846 1.48109185 0.24635406E-01 0.10450000E+05 0.86966866 12.98461833 1.48110790 0.25126750E-01 0.10500000E+05 0.86093363 13.06587185 1.48111469 0.25550380E-01 0.10550000E+05 0.85185016 13.14580131 1.48109793 0.25905385E-01 0.10600000E+05 0.84241978 13.22440987 1.48106154 0.26191950E-01 0.10650000E+05 0.83264524 13.30170137 1.48102570 0.26411166E-01 0.10700000E+05 0.82253056 13.37768016 1.48101240 0.26564747E-01 0.10750000E+05 0.81208099 13.45235102 1.48102835 0.26654749E-01 0.10800000E+05 0.80130307 13.52571924 1.48105859 0.26683375E-01 0.10850000E+05 0.79020461 13.59779068 1.48107680 0.26652881E-01 0.10900000E+05 0.77879469 13.66857196 1.48106450 0.26565710E-01 0.10950000E+05 0.76708371 13.73807066 1.48102484 0.26424816E-01 0.11000000E+05 0.75508339 13.80629566 1.48098123 0.26233902E-01 0.11050000E+05 0.74280672 13.87325726 1.48096136 0.25997379E-01 0.11100000E+05 0.73026798 13.93896742 1.48097700 0.25720108E-01 0.11150000E+05 0.71748268 14.00343976 1.48101464 0.25407063E-01 0.11200000E+05 0.70446747 14.06668962 1.48104503 0.25062992E-01 0.11250000E+05 0.69124008 14.12873381 1.48104408 0.24692177E-01 0.11300000E+05 0.67781918 14.18959045 1.48100991 0.24298478E-01 0.11350000E+05 0.66422428 14.24927866 1.48096426 0.23885616E-01 0.11400000E+05 0.65047560 14.30781826 1.48093729 0.23457417E-01 0.11450000E+05 0.63659393 14.36522947 1.48094583 0.23017800E-01 0.11500000E+05 0.62260050 14.42153272 1.48098121 0.22570577E-01 0.11550000E+05 0.60851690 14.47674845 1.48101619 0.22119220E-01 0.11600000E+05 0.59436491 14.53089705 1.48102503 0.21666681E-01 0.11650000E+05 0.58016643 14.58399880 1.48100120 0.21215382E-01 0.11700000E+05 0.56594333 14.63607395 1.48096112 0.20767405E-01 0.11750000E+05 0.55171739 14.68714270 1.48093191 0.20324764E-01 0.11800000E+05 0.53751013 14.73722536 1.48093176 0.19889452E-01 0.11850000E+05 0.52334274 14.78634239 1.48095742 0.19463223E-01 0.11900000E+05 0.50923597 14.83451442 1.48098851 0.19047402E-01 0.11950000E+05 0.49521003 14.88176239 1.48100326 0.18642883E-01 0.12000000E+05 0.48128448 14.92810749 1.48099315 0.18250267E-01 0.12050000E+05 0.46747819 14.97357125 1.48096697 0.17870018E-01 0.12100000E+05 0.45380921 15.01817560 1.48094308 0.17502612E-01 0.12150000E+05 0.44029476 15.06194285 1.48093562 0.17148580E-01 0.12200000E+05 0.42695114 15.10489584 1.48094519 0.16808418E-01 0.12250000E+05 0.41379366 15.14705791 1.48096152 0.16482485E-01 0.12300000E+05 0.40083669 15.18845305 1.48097323 0.16171060E-01 0.12350000E+05 0.38809353 15.22910591 1.48097515 0.15874489E-01 0.12400000E+05 0.37557643 15.26904188 1.48096948 0.15593206E-01 0.12450000E+05 0.36329661 15.30828716 1.48096208 0.15327622E-01 0.12500000E+05 0.35126418 15.34686879 1.48095687 0.15078029E-01 0.12550000E+05 0.33948823 15.38481473 1.48095304 0.14844530E-01 0.12600000E+05 0.32797677 15.42215388 1.48094876 0.14627014E-01 0.12650000E+05 0.31673676 15.45891610 1.48094556 0.14425212E-01 0.12700000E+05 0.30577418 15.49513227 1.48094713 0.14238801E-01 0.12750000E+05 0.29509397 15.53083430 1.48095515 0.14067435E-01 0.12800000E+05 0.28470014 15.56605514 1.48096701 0.13910644E-01 0.12850000E+05 0.27459573 15.60082884 1.48097606 0.13767739E-01 0.12900000E+05 0.26478289 15.63519055 1.48097466 0.13637812E-01 0.12950000E+05 0.25526292 15.66917652 1.48096083 0.13519782E-01 0.13000000E+05 0.24603625 15.70282404 1.48094163 0.13412458E-01 0.13050000E+05 0.23710253 15.73617142 1.48092840 0.13314610E-01 0.13100000E+05 0.22846065 15.76925780 1.48092967 0.13224986E-01 0.13150000E+05 0.22010878 15.80212306 1.48094666 0.13142279E-01 0.13200000E+05 0.21204440 15.83480761 1.48097145 0.13065093E-01 0.13250000E+05 0.20426435 15.86735218 1.48098917 0.12991962E-01 0.13300000E+05 0.19676487 15.89979758 1.48098750 0.12921416E-01 0.13350000E+05 0.18954165 15.93218448 1.48096541 0.12852025E-01 0.13400000E+05 0.18258984 15.96455307 1.48093359 0.12782418E-01 0.13450000E+05 0.17590413 15.99694282 1.48091017 0.12711298E-01 0.13500000E+05 0.16947881 16.02939221 1.48091239 0.12637451E-01 0.13550000E+05 0.16330776 16.06193838 1.48094347 0.12559758E-01 0.13600000E+05 0.15738454 16.09461698 1.48098577 0.12477201E-01 0.13650000E+05 0.15170242 16.12746183 1.48101129 0.12388899E-01 0.13700000E+05 0.14625445 16.16050483 1.48100052 0.12294118E-01 0.13750000E+05 0.14103346 16.19377575 1.48095523 0.12192272E-01 0.13800000E+05 0.13603215 16.22730214 1.48090211 0.12082920E-01 0.13850000E+05 0.13124311 16.26110930 1.48087981 0.11965763E-01 0.13900000E+05 0.12665888 16.29522021 1.48090936 0.11840641E-01 0.13950000E+05 0.12227195 16.32965561 1.48097343 0.11707520E-01 0.14000000E+05 0.11807484 16.36443395 1.48102729 0.11566479E-01 0.14050000E+05 0.11406012 16.39957147 1.48103036 0.11417703E-01 0.14100000E+05 0.11022040 16.43508220 1.48097452 0.11261480E-01 0.14150000E+05 0.10654843 16.47097794 1.48089579 0.11098188E-01 0.14200000E+05 0.10303704 16.50726830 1.48085393 0.10928285E-01 0.14250000E+05 0.09967924 16.54396057 1.48088470 0.10752302E-01 0.14300000E+05 0.09646815 16.58105973 1.48096763 0.10570813E-01 0.14350000E+05 0.09339711 16.61856830 1.48104090 0.10384409E-01 0.14400000E+05 0.09045959 16.65648626 1.48104759 0.10193675E-01 0.14450000E+05 0.08764929 16.69481087 1.48097766 0.99991924E-02 0.14500000E+05 0.08496007 16.73353659 1.48088130 0.98015303E-02 0.14550000E+05 0.08238603 16.77265491 1.48083495 0.96012534E-02 0.14600000E+05 0.07992143 16.81215423 1.48087743 0.93989230E-02 0.14650000E+05 0.07756076 16.85201976 1.48097603 0.91950865E-02 0.14700000E+05 0.07529870 16.89223343 1.48105357 0.89902663E-02 0.14750000E+05 0.07313014 16.93277388 1.48104845 0.87849512E-02 0.14800000E+05 0.07105018 16.97361645 1.48096158 0.85795950E-02 0.14850000E+05 0.06905410 17.01473322 1.48086043 0.83746098E-02 0.14900000E+05 0.06713738 17.05609310 1.48082753 0.81703590E-02 0.14950000E+05 0.06529571 17.09766201 1.48088911 0.79671628E-02 0.15000000E+05 0.06352495 17.13940300 1.48099370 0.77653048E-02 0.15050000E+05 0.06182116 17.18127655 1.48105751 0.75650405E-02 0.15100000E+05 0.06018058 17.22324080 1.48103050 0.73666068E-02 0.15150000E+05 0.05859962 17.26525184 1.48093376 0.71702254E-02 0.15200000E+05 0.05707487 17.30726410 1.48084558 0.69761029E-02 0.15250000E+05 0.05560310 17.34923069 1.48083810 0.67844285E-02 0.15300000E+05 0.05418124 17.39110375 1.48091373 0.65953783E-02 0.15350000E+05 0.05280638 17.43283492 1.48100680 0.64091132E-02 0.15400000E+05 0.05147577 17.47437570 1.48104332 0.62257690E-02 0.15450000E+05 0.05018685 17.51567790 1.48099795 0.60454582E-02 0.15500000E+05 0.04893717 17.55669401 1.48090921 0.58682847E-02 0.15550000E+05 0.04772446 17.59737760 1.48084946 0.56943494E-02 0.15600000E+05 0.04654659 17.63768374 1.48086561 0.55237405E-02 0.15650000E+05 0.04540158 17.67756930 1.48093765 0.53565273E-02 0.15700000E+05 0.04428758 17.71699331 1.48100217 0.51927748E-02 0.15750000E+05 0.04320288 17.75591723 1.48101088 0.50325550E-02 0.15800000E+05 0.04214592 17.79430518 1.48096381 0.48759333E-02 0.15850000E+05 0.04111523 17.83212419 1.48090169 0.47229489E-02 0.15900000E+05 0.04010949 17.86934433 1.48087381 0.45736187E-02 0.15950000E+05 0.03912748 17.90593882 1.48089870 0.44279606E-02 0.16000000E+05 0.03816812 17.94188410 1.48094805 0.42859977E-02 0.16050000E+05 0.03723039 17.97715987 1.48097837 0.41477351E-02 0.16100000E+05 0.03631339 18.01174907 1.48097157 0.40131442E-02 0.16150000E+05 0.03541632 18.04563780 1.48094077 0.38821812E-02 0.16200000E+05 0.03453843 18.07881525 1.48091248 0.37548171E-02 0.16250000E+05 0.03367909 18.11127357 1.48090743 0.36310349E-02 0.16300000E+05 0.03283770 18.14300770 1.48092519 0.35107984E-02 0.16350000E+05 0.03201374 18.17401524 1.48094407 0.33940410E-02 0.16400000E+05 0.03120676 18.20429621 1.48094690 0.32806898E-02 0.16450000E+05 0.03041632 18.23385291 1.48093821 0.31706932E-02 0.16500000E+05 0.02964208 18.26268962 1.48093070 0.30640109E-02 0.16550000E+05 0.02888368 18.29081246 1.48093060 0.29605814E-02 0.16600000E+05 0.02814083 18.31822917 1.48093676 0.28603131E-02 0.16650000E+05 0.02741326 18.34494886 1.48094146 0.27631134E-02 0.16700000E+05 0.02670072 18.37098184 1.48093494 0.26689188E-02 0.16750000E+05 0.02600298 18.39633942 1.48092114 0.25776866E-02 0.16800000E+05 0.02531983 18.42103369 1.48091660 0.24893574E-02 0.16850000E+05 0.02465106 18.44507739 1.48092765 0.24038387E-02 0.16900000E+05 0.02399650 18.46848378 1.48094450 0.23210315E-02 0.16950000E+05 0.02335594 18.49126643 1.48095458 0.22408669E-02 0.17000000E+05 0.02272922 18.51343913 1.48094961 0.21633062E-02 0.17050000E+05 0.02211617 18.53501578 1.48092891 0.20883039E-02 0.17100000E+05 0.02151661 18.55601030 1.48090791 0.20157815E-02 0.17150000E+05 0.02093037 18.57643654 1.48090726 0.19456431E-02 0.17200000E+05 0.02035729 18.59630821 1.48092705 0.18778134E-02 0.17250000E+05 0.01979719 18.61563889 1.48094944 0.18122494E-02 0.17300000E+05 0.01924991 18.63444187 1.48095952 0.17489117E-02 0.17350000E+05 0.01871527 18.65273024 1.48095134 0.16877331E-02 0.17400000E+05 0.01819310 18.67051678 1.48092807 0.16286228E-02 0.17450000E+05 0.01768323 18.68781403 1.48090757 0.15715020E-02 0.17500000E+05 0.01718549 18.70463423 1.48090890 0.15163265E-02 0.17550000E+05 0.01669968 18.72098935 1.48092805 0.14630701E-02 0.17600000E+05 0.01622565 18.73689108 1.48094667 0.14116879E-02 0.17650000E+05 0.01576320 18.75235083 1.48095409 0.13621030E-02 0.17700000E+05 0.01531216 18.76737977 1.48094776 0.13142295E-02 0.17750000E+05 0.01487234 18.78198881 1.48093043 0.12680051E-02 0.17800000E+05 0.01444356 18.79618864 1.48091603 0.12233968E-02 0.17850000E+05 0.01402563 18.80998974 1.48091839 0.11803771E-02 0.17900000E+05 0.01361836 18.82340236 1.48093126 0.11388982E-02 0.17950000E+05 0.01322158 18.83643652 1.48094066 0.10988920E-02 0.18000000E+05 0.01283509 18.84910208 1.48094355 0.10602919E-02 0.18050000E+05 0.01245871 18.86140869 1.48094101 0.10230498E-02 0.18100000E+05 0.01209224 18.87336580 1.48093323 0.98713149E-03 0.18150000E+05 0.01173550 18.88498272 1.48092752 0.95249907E-03 0.18200000E+05 0.01138830 18.89626852 1.48093101 0.91910097E-03 0.18250000E+05 0.01105045 18.90723213 1.48093632 0.88688078E-03 0.18300000E+05 0.01072176 18.91788227 1.48093563 0.85579378E-03 0.18350000E+05 0.01040204 18.92822748 1.48093388 0.82581258E-03 0.18400000E+05 0.01009112 18.93827613 1.48093475 0.79691516E-03 0.18450000E+05 0.00978879 18.94803639 1.48093530 0.76906781E-03 0.18500000E+05 0.00949487 18.95751625 1.48093693 0.74222040E-03 0.18550000E+05 0.00920918 18.96672349 1.48094147 0.71631829E-03 0.18600000E+05 0.00893154 18.97566567 1.48094152 0.69131852E-03 0.18650000E+05 0.00866176 18.98435016 1.48093448 0.66719507E-03 0.18700000E+05 0.00839966 18.99278407 1.48093008 0.64393069E-03 0.18750000E+05 0.00814505 19.00097436 1.48093221 0.62150556E-03 0.18800000E+05 0.00789777 19.00892774 1.48093596 0.59989282E-03 0.18850000E+05 0.00765764 19.01665076 1.48094089 0.57906140E-03 0.18900000E+05 0.00742447 19.02414972 1.48094706 0.55897968E-03 0.18950000E+05 0.00719811 19.03143071 1.48094681 0.53961651E-03 0.19000000E+05 0.00697837 19.03849961 1.48093887 0.52094108E-03 0.19050000E+05 0.00676509 19.04536206 1.48093321 0.50292442E-03 0.19100000E+05 0.00655811 19.05202357 1.48093293 0.48554181E-03 0.19150000E+05 0.00635726 19.05848943 1.48093455 0.46877361E-03 0.19200000E+05 0.00616238 19.06476477 1.48094030 0.45260377E-03 0.19250000E+05 0.00597332 19.07085452 1.48095007 0.43701712E-03 0.19300000E+05 0.00578991 19.07676342 1.48095364 0.42199693E-03 0.19350000E+05 0.00561202 19.08249603 1.48094735 0.40752342E-03 0.19400000E+05 0.00543948 19.08805675 1.48093975 0.39357371E-03 0.19450000E+05 0.00527215 19.09344981 1.48093466 0.38012358E-03 0.19500000E+05 0.00510989 19.09867931 1.48093262 0.36715036E-03 0.19550000E+05 0.00495256 19.10374915 1.48093948 0.35463483E-03 0.19600000E+05 0.00480002 19.10866312 1.48095389 0.34256112E-03 0.19650000E+05 0.00465213 19.11342480 1.48096161 0.33091530E-03 0.19700000E+05 0.00450876 19.11803763 1.48095631 0.31968456E-03 0.19750000E+05 0.00436978 19.12250492 1.48094635 0.30885708E-03 0.19800000E+05 0.00423508 19.12682986 1.48093726 0.29842132E-03 0.19850000E+05 0.00410451 19.13101556 1.48093294 0.28836410E-03 0.19900000E+05 0.00397797 19.13506500 1.48094124 0.27866927E-03 0.19950000E+05 0.00385534 19.13898112 1.48095890 0.26931927E-03 0.20000000E+05 0.00373649 19.14276673 1.48096895 0.26029922E-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 -0.007743 1.44906 2 0.1554312 -0.018251 0.90209 3 0.1597487 -0.016717 0.37843 4 0.1640662 -0.006611 -0.13325 5 0.1683837 0.004651 -0.64357 6 0.1727013 0.010405 -1.15707 7 0.1770188 0.008501 -1.66804 8 0.1813363 0.001861 -2.16360 9 0.1856539 -0.004224 -2.63436 10 0.1899714 -0.005913 -3.08240 11 0.1942889 -0.003058 2.76365 12 0.1986065 0.001398 2.32394 13 0.2029240 0.003977 1.87658 14 0.2072415 0.003165 1.43087 15 0.2115591 0.000166 1.00254 16 0.2158766 -0.002326 0.59700 17 0.2201941 -0.002317 0.20379 18 0.2245117 -0.000072 -0.19354 19 0.2288292 0.002154 -0.60160 20 0.2331467 0.002163 -1.00814 21 0.2374643 -0.000011 -1.39507 22 0.2417818 -0.001998 -1.76058 23 0.2460993 -0.001555 -2.12063 24 0.2504169 0.000804 -2.49041 25 0.2547344 0.002201 -2.86540 26 0.2590519 0.000828 3.05811 27 0.2633695 -0.001603 2.72299 28 0.2676870 -0.001849 2.39922 29 0.2720045 0.000531 2.06904 30 0.2763221 0.002304 1.73335 31 0.2806396 0.000883 1.41152 32 0.2849571 -0.001842 1.11357 33 0.2892746 -0.001923 0.82654 34 0.2935922 0.000878 0.53287 35 0.2979097 0.002431 0.23435 36 0.3022272 0.000266 -0.05006 37 0.3065448 -0.002450 -0.31333 38 0.3108623 -0.001499 -0.57049 39 0.3151798 0.001747 -0.83676 40 0.3194974 0.002168 -1.10504 41 0.3238149 -0.001025 -1.35650 42 0.3281324 -0.002748 -1.59074 43 0.3324500 -0.000118 -1.82598 44 0.3367675 0.002627 -2.07109 45 0.3410850 0.000897 -2.31102 46 0.3454026 -0.002494 -2.53128 47 0.3497201 -0.001812 -2.74200 48 0.3540376 0.001851 -2.96126 49 0.3583552 0.002196 3.09754 50 0.3626727 -0.001467 2.88800 51 0.3669902 -0.002809 2.69522 52 0.3713078 0.000555 2.49993 53 0.3756253 0.002689 2.29390 54 0.3799428 -0.000251 2.09491 55 0.3842604 -0.003031 1.91539 56 0.3885779 -0.000620 1.74017 57 0.3928954 0.002609 1.55275 58 0.3972129 0.000718 1.36490 59 0.4015305 -0.002838 1.19608 60 0.4058480 -0.001456 1.03725 61 0.4101655 0.002321 0.86689 62 0.4144831 0.001420 0.69011 63 0.4188006 -0.002469 0.53059 64 0.4231181 -0.001974 0.38540 65 0.4274357 0.001950 0.23008 66 0.4317532 0.001746 0.06400 67 0.4360707 -0.002233 -0.08656 68 0.4403883 -0.002291 -0.21962 69 0.4447058 0.001687 -0.36201 70 0.4490233 0.001881 -0.51844 71 0.4533409 -0.002146 -0.66001 72 0.4576584 -0.002455 -0.78155 73 0.4619759 0.001579 -0.91268 74 0.4662935 0.001876 -1.06035 75 0.4706110 -0.002194 -1.19225 76 0.4749285 -0.002366 -1.30241 77 0.4792461 0.001826 -1.42449 78 0.4835636 0.001874 -1.56512 79 0.4878811 -0.002362 -1.68693 80 0.4921987 -0.002133 -1.78617 81 0.4965162 0.002147 -1.90192 82 0.5008337 0.001497 -2.03680 83 0.5051512 -0.002870 -2.14715 84 0.5094688 -0.001780 -2.23614 85 0.5137863 0.002520 -2.34913 86 0.5181038 0.000804 -2.47911 87 0.5224214 -0.003380 -2.57624 88 0.5267389 -0.000990 -2.65683 89 0.5310564 0.002903 -2.77103 90 0.5353740 -0.000190 -2.89448 91 0.5396915 -0.003487 -2.97557 92 0.5440090 0.000509 -3.05131 93 0.5483266 0.003287 3.11242 ******************************************************************************** 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 0.9968168E+00 0.1112065E-01 0.1421685E+00 1 0.0000000E+00 0.0000000E+00 0.0000000E+00 ************************************ diffraction summed probabilities ************************************ v irot j m probability 0 21 0 0 0.1742698E-03 0 13 2 -2 0.1509738E-05 0 17 2 -1 0.2764817E-04 0 22 2 0 0.4836070E-04 0 26 2 1 0.2096655E-02 0 30 2 2 0.3653902E-02 0 7 4 -4 0.2305824E-07 0 10 4 -3 0.5102955E-06 0 14 4 -2 0.2755110E-06 0 18 4 -1 0.1515300E-04 0 23 4 0 0.1018592E-03 0 27 4 1 0.4156054E-02 0 31 4 2 0.5551573E-01 0 34 4 3 0.8568900E+00 0 37 4 4 0.7408208E-01 0 3 6 -6 0.7454568E-11 0 5 6 -5 0.4800812E-10 0 8 6 -4 0.2276568E-08 0 11 6 -3 0.4207125E-07 0 15 6 -2 0.2502525E-08 0 19 6 -1 0.1198788E-07 0 24 6 0 0.9243575E-07 0 28 6 1 0.2304651E-06 0 32 6 2 0.1989455E-05 0 35 6 3 0.4522995E-04 0 38 6 4 0.2007704E-05 0 40 6 5 0.2639426E-05 0 42 6 6 0.4912419E-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 0.2788689E-07 1 0.1382231E-04 2 0.1194766E-03 3 0.3219362E-04 4 0.7551299E-05 5 0.8658971E-06 6 0.2957430E-06 7 0.3645650E-07 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 2 -2 0 0.6163400E-16 1 0.2363186E-06 2 0.5937992E-06 3 0.2326941E-06 4 0.2382361E-06 5 0.1394278E-06 6 0.6875561E-07 7 0.5068306E-09 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 2 -1 0 0.3611000E-16 1 0.4252694E-05 2 0.1773820E-04 3 0.4726859E-05 4 0.6703546E-06 5 0.2001017E-06 6 0.5982097E-07 7 0.1356697E-09 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 2 0 0 0.4726959E-07 1 0.5661050E-06 2 0.1227883E-04 3 0.2990468E-04 4 0.5219080E-05 5 0.2895469E-06 6 0.5464761E-07 7 0.5457824E-09 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 2 1 0 0.1507199E-16 1 0.1305993E-02 2 0.5273095E-03 3 0.2198543E-03 4 0.4208028E-04 5 0.1327527E-05 6 0.9020261E-07 7 0.9909577E-09 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 2 2 0 0.6179790E-17 1 0.8768094E-03 2 0.1375433E-02 3 0.1261441E-02 4 0.1380739E-03 5 0.2078427E-05 6 0.6623726E-07 7 0.3512256E-09 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 -4 0 0.8856512E-17 1 0.4933215E-08 2 0.6351860E-08 3 0.2281770E-08 4 0.1924112E-08 5 0.7567287E-08 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 -3 0 0.9907802E-07 1 0.2654247E-07 2 0.2542423E-06 3 0.3852772E-07 4 0.6979322E-07 5 0.2211172E-07 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 -2 0 0.8724481E-19 1 0.5743878E-07 2 0.1348393E-06 3 0.3116919E-07 4 0.3832558E-07 5 0.1373817E-07 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 -1 0 0.3472137E-16 1 0.4235111E-05 2 0.7348765E-05 3 0.1667007E-05 4 0.1681135E-05 5 0.2209836E-06 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 0 0 0.2493224E-06 1 0.2008296E-04 2 0.6576585E-04 3 0.1451459E-04 4 0.1015907E-05 5 0.2305558E-06 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 1 0 0.2067908E-15 1 0.2170537E-02 2 0.1791500E-02 3 0.1844246E-03 4 0.9239558E-05 5 0.3522661E-06 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 2 0 0.1510931E-16 1 0.3335750E-01 2 0.2057837E-01 3 0.1560525E-02 4 0.1923955E-04 5 0.9650460E-07 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 3 0 0.2032677E+00 1 0.5090787E+00 2 0.1401331E+00 3 0.4388517E-02 4 0.2170990E-04 5 0.3166979E-06 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 4 0 0.5017633E-17 1 0.2580973E-01 2 0.4261688E-01 3 0.5568968E-02 4 0.8627542E-04 5 0.2247730E-06 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 -6 0 0.1122523E-12 1 0.4318147E-11 2 0.3024169E-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 6 -5 0 0.2368511E-15 1 0.3659019E-10 2 0.1141769E-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 6 -4 0 0.7791671E-17 1 0.4018664E-09 2 0.1874701E-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 6 -3 0 0.2826366E-08 1 0.2184775E-07 2 0.1739714E-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 0.6471449E-17 1 0.9040628E-09 2 0.1598462E-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 6 -1 0 0.1967200E-16 1 0.6213842E-08 2 0.5774042E-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 6 0 0 0.4263113E-08 1 0.4707790E-07 2 0.4109473E-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 0.4203945E-16 1 0.5886289E-07 2 0.1716022E-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 0.5477203E-17 1 0.1396917E-05 2 0.5925376E-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 3 0 0.2108265E-04 1 0.2328245E-04 2 0.8648522E-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 4 0 0.1038535E-16 1 0.1214604E-05 2 0.7930996E-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 5 0 0.9620322E-16 1 0.2572175E-05 2 0.6725051E-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 6 0 0.1457340E-08 1 0.2524173E-06 2 0.2373673E-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 sum of the probabilities = 0.9968168 average vibrational energy (ev) = 0.000000 average rotational energy (ev) = 0.142169 average diffraction energy (ev) = 0.011121 the reaction probability = 0.3183186D-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 0.1001655E+01 0.1861981E-01 0.1415882E+00 1 0.0000000E+00 0.0000000E+00 0.0000000E+00 ************************************ diffraction summed probabilities ************************************ v irot j m probability 0 21 0 0 0.4487290E-03 0 13 2 -2 0.7829246E-05 0 17 2 -1 0.1268050E-03 0 22 2 0 0.2409134E-03 0 26 2 1 0.4457777E-02 0 30 2 2 0.6928157E-02 0 7 4 -4 0.4319643E-07 0 10 4 -3 0.6594731E-06 0 14 4 -2 0.1025251E-05 0 18 4 -1 0.3901949E-04 0 23 4 0 0.5016829E-03 0 27 4 1 0.9112101E-02 0 31 4 2 0.1033531E+00 0 34 4 3 0.7233574E+00 0 37 4 4 0.1527294E+00 0 3 6 -6 0.9175013E-10 0 5 6 -5 0.2846452E-09 0 8 6 -4 0.5783890E-08 0 11 6 -3 0.2455825E-07 0 15 6 -2 0.2622742E-07 0 19 6 -1 0.1810367E-06 0 24 6 0 0.6905693E-06 0 28 6 1 0.7685688E-05 0 32 6 2 0.2650980E-04 0 35 6 3 0.2365604E-03 0 38 6 4 0.7312131E-04 0 40 6 5 0.2958238E-05 0 42 6 6 0.2583214E-05 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 0.1640571E-06 1 0.5761105E-04 2 0.3062991E-03 3 0.6971050E-04 4 0.1331040E-04 5 0.1224548E-05 6 0.2521858E-06 7 0.1566021E-06 8 0.6075925E-09 9 0.0000000E+00 v, j, mj = 0 2 -2 0 0.4391614E-15 1 0.4565110E-06 2 0.4197622E-05 3 0.2543774E-05 4 0.3326471E-06 5 0.9080856E-07 6 0.1449526E-06 7 0.6293100E-07 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 2 -1 0 0.4942350E-15 1 0.1820449E-04 2 0.8510218E-04 3 0.2194439E-04 4 0.1339797E-05 5 0.7394206E-07 6 0.9664860E-07 7 0.4353551E-07 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 2 0 0 0.1111041E-06 1 0.1834557E-05 2 0.8625187E-04 3 0.1239049E-03 4 0.2720572E-04 5 0.1515287E-05 6 0.6178005E-07 7 0.2819917E-07 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 2 1 0 0.1708363E-14 1 0.2785549E-02 2 0.9828973E-03 3 0.5690667E-03 4 0.1156255E-03 5 0.4489686E-05 6 0.1029850E-06 7 0.4589639E-07 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 2 2 0 0.1310518E-15 1 0.2848307E-02 2 0.7227592E-03 3 0.2421674E-02 4 0.8945894E-03 5 0.4064114E-04 6 0.1552250E-06 7 0.3086715E-07 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 -4 0 0.2245943E-16 1 0.2691524E-09 2 0.5233415E-08 3 0.5974076E-08 4 0.3119866E-08 5 0.2229323E-07 6 0.6306697E-08 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 -3 0 0.4841676E-07 1 0.3828920E-07 2 0.2900104E-06 3 0.1861877E-06 4 0.8011756E-07 5 0.1484822E-07 6 0.1603214E-08 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 -2 0 0.7477391E-16 1 0.1969270E-06 2 0.4898998E-06 3 0.2241523E-06 4 0.5682969E-07 5 0.4124752E-07 6 0.1619446E-07 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 -1 0 0.1196936E-15 1 0.8613460E-05 2 0.2055589E-04 3 0.7938659E-05 4 0.1790881E-05 5 0.9646361E-07 6 0.2414441E-07 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 0 0 0.3381840E-06 1 0.8139612E-04 2 0.3120922E-03 3 0.1017999E-03 4 0.5399835E-05 5 0.5611771E-06 6 0.9547417E-07 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 1 0 0.1177038E-14 1 0.2613462E-02 2 0.5317026E-02 3 0.1126053E-02 4 0.5532195E-04 5 0.1908218E-06 6 0.4705640E-07 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 2 0 0.2990309E-16 1 0.4504904E-01 2 0.5072425E-01 3 0.7369368E-02 4 0.2092371E-03 5 0.1186071E-05 6 0.2346838E-07 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 3 0 0.1222592E+00 1 0.3466477E+00 2 0.2379002E+00 3 0.1637107E-01 4 0.1785954E-03 5 0.5859511E-06 6 0.1027978E-06 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 4 0 0.5506379E-17 1 0.9763871E-02 2 0.1021743E+00 3 0.3896270E-01 4 0.1817982E-02 5 0.1051159E-04 6 0.3773491E-07 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 -6 0 0.6900484E-12 1 0.1627061E-10 2 0.7558856E-12 3 0.6238360E-10 4 0.1164998E-10 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 0.2487878E-16 1 0.5165206E-10 2 0.3448836E-10 3 0.1955174E-09 4 0.2987381E-11 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 0.4223276E-17 1 0.3639512E-10 2 0.2461490E-08 3 0.3222387E-08 4 0.6361822E-10 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 0.1746990E-08 1 0.2305173E-08 2 0.1703687E-07 3 0.3028756E-08 4 0.4404621E-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 -2 0 0.2339396E-16 1 0.2063653E-09 2 0.2610292E-08 3 0.2218402E-07 4 0.1226746E-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 0.3822790E-17 1 0.1064322E-06 2 0.2838998E-07 3 0.3691742E-07 4 0.9297129E-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 0.5411025E-08 1 0.1089734E-06 2 0.3349131E-06 3 0.2265867E-06 4 0.1468507E-07 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 1 0 0.8707707E-17 1 0.5174415E-05 2 0.2162090E-05 3 0.3231342E-06 4 0.2604906E-07 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 2 0 0.6845148E-17 1 0.1937638E-04 2 0.5986161E-05 3 0.1093875E-05 4 0.5338170E-07 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 3 0 0.8266856E-04 1 0.1193825E-03 2 0.3238315E-04 3 0.2090826E-05 4 0.3533063E-07 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 4 0 0.3896335E-17 1 0.4882821E-04 2 0.2243067E-04 3 0.1813588E-05 4 0.4884422E-07 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 5 0 0.8885907E-16 1 0.1566705E-05 2 0.8618849E-06 3 0.5207863E-06 4 0.8861715E-08 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 6 0 0.1690996E-08 1 0.9104882E-06 2 0.8765382E-06 3 0.7649017E-06 4 0.2959449E-07 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 sum of the probabilities = 1.0016550 average vibrational energy (ev) = 0.000000 average rotational energy (ev) = 0.141588 average diffraction energy (ev) = 0.018620 the reaction probability = -0.1655027D-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 0.9992605E+00 0.2790512E-01 0.1406666E+00 1 0.0000000E+00 0.0000000E+00 0.0000000E+00 ************************************ diffraction summed probabilities ************************************ v irot j m probability 0 21 0 0 0.9397698E-03 0 13 2 -2 0.4429314E-04 0 17 2 -1 0.4641969E-03 0 22 2 0 0.7395116E-03 0 26 2 1 0.7511705E-02 0 30 2 2 0.1299404E-01 0 7 4 -4 0.1144615E-06 0 10 4 -3 0.1880119E-05 0 14 4 -2 0.6713988E-05 0 18 4 -1 0.1443787E-03 0 23 4 0 0.1961715E-02 0 27 4 1 0.2064102E-01 0 31 4 2 0.1562613E+00 0 34 4 3 0.5412036E+00 0 37 4 4 0.2550362E+00 0 3 6 -6 0.4438313E-09 0 5 6 -5 0.1721548E-08 0 8 6 -4 0.6791191E-08 0 11 6 -3 0.2328961E-07 0 15 6 -2 0.3625224E-07 0 19 6 -1 0.5625589E-06 0 24 6 0 0.3913228E-05 0 28 6 1 0.4932687E-04 0 32 6 2 0.2155297E-03 0 35 6 3 0.7549966E-03 0 38 6 4 0.2660729E-03 0 40 6 5 0.1705297E-04 0 42 6 6 0.2534978E-05 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 0.6388769E-06 1 0.1656422E-03 2 0.6413058E-03 3 0.9780205E-04 4 0.2959342E-04 5 0.4232459E-05 6 0.3926693E-06 7 0.1533225E-06 8 0.8941582E-08 9 0.0000000E+00 v, j, mj = 0 2 -2 0 0.7774206E-14 1 0.2075549E-05 2 0.2084990E-04 3 0.1893908E-04 4 0.2079466E-05 5 0.1377232E-06 6 0.1611746E-06 7 0.3496918E-07 8 0.1528378E-07 9 0.0000000E+00 v, j, mj = 0 2 -1 0 0.6980931E-14 1 0.6996768E-04 2 0.3206817E-03 3 0.6684999E-04 4 0.6176998E-05 5 0.4221923E-06 6 0.6269576E-07 7 0.2914190E-07 8 0.6484292E-08 9 0.0000000E+00 v, j, mj = 0 2 0 0 0.2174354E-06 1 0.1284829E-04 2 0.3292610E-03 3 0.3081495E-03 4 0.8347484E-04 5 0.5312105E-05 6 0.1753183E-06 7 0.6241890E-07 8 0.1067955E-07 9 0.0000000E+00 v, j, mj = 0 2 1 0 0.1644901E-13 1 0.4877095E-02 2 0.1242409E-02 3 0.1081520E-02 4 0.2907945E-03 5 0.1938870E-04 6 0.4448539E-06 7 0.4284113E-07 8 0.9804162E-08 9 0.0000000E+00 v, j, mj = 0 2 2 0 0.3004391E-14 1 0.5482175E-02 2 0.3150598E-02 3 0.1499998E-02 4 0.2532060E-02 5 0.3240146E-03 6 0.5101279E-05 7 0.9234796E-07 8 0.3147873E-08 9 0.0000000E+00 v, j, mj = 0 4 -4 0 0.8317848E-15 1 0.4244983E-07 2 0.1845086E-07 3 0.1421727E-07 4 0.6848634E-08 5 0.1598624E-07 6 0.1566919E-07 7 0.8394708E-09 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 -3 0 0.5061977E-06 1 0.7861443E-07 2 0.5084601E-06 3 0.6991659E-06 4 0.6563045E-07 5 0.1015504E-07 6 0.1028341E-07 7 0.1611654E-08 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 -2 0 0.1122429E-14 1 0.6292783E-06 2 0.3335808E-05 3 0.2440376E-05 4 0.2436259E-06 5 0.5053910E-07 6 0.1155015E-07 7 0.2810036E-08 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 -1 0 0.4592521E-14 1 0.1780397E-04 2 0.7573545E-04 3 0.4613257E-04 4 0.4407815E-05 5 0.2477376E-06 6 0.4293482E-07 7 0.8250922E-08 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 0 0 0.5138044E-06 1 0.2876761E-03 2 0.1162945E-02 3 0.4716839E-03 4 0.3773968E-04 5 0.1072211E-05 6 0.7848511E-07 7 0.6346193E-08 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 1 0 0.2541511E-13 1 0.3412915E-02 2 0.1302451E-01 3 0.3927727E-02 4 0.2728190E-03 5 0.2893182E-05 6 0.1521143E-06 7 0.3987805E-08 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 2 0 0.6858165E-15 1 0.4960310E-01 2 0.8723393E-01 3 0.1840890E-01 4 0.1003277E-02 5 0.1193153E-04 6 0.1415325E-06 7 0.3705008E-08 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 3 0 0.1261518E+00 1 0.1548011E+00 2 0.2308095E+00 3 0.2886774E-01 4 0.5676416E-03 5 0.5587411E-05 6 0.2666982E-06 7 0.8916982E-08 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 4 0 0.1082147E-14 1 0.1905153E-02 2 0.1052817E+00 3 0.1303556E+00 4 0.1718874E-01 5 0.3038911E-03 6 0.1147850E-05 7 0.4929573E-08 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 -6 0 0.5360435E-11 1 0.7391938E-10 2 0.5504402E-10 3 0.1310422E-09 4 0.1342536E-09 5 0.4421167E-10 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 -5 0 0.6650945E-16 1 0.5841062E-09 2 0.4832109E-09 3 0.3254535E-09 4 0.2365603E-09 5 0.9221734E-10 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 -4 0 0.5111118E-17 1 0.2436222E-08 2 0.1090960E-08 3 0.1832418E-08 4 0.1289028E-08 5 0.1425636E-09 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 -3 0 0.5193193E-09 1 0.4996514E-08 2 0.5679683E-08 3 0.8635642E-08 4 0.2862161E-08 5 0.5962957E-09 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 -2 0 0.5747219E-17 1 0.6697961E-08 2 0.5434382E-08 3 0.1501936E-07 4 0.7069090E-08 5 0.2031449E-08 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 -1 0 0.1862894E-16 1 0.7610344E-07 2 0.2556240E-06 3 0.1256344E-06 4 0.9989109E-07 5 0.5305955E-08 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 0 0 0.3282353E-08 1 0.4649369E-06 2 0.2719784E-05 3 0.5969491E-06 4 0.1163436E-06 5 0.1193180E-07 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 1 0 0.8756861E-16 1 0.2061744E-04 2 0.2562322E-04 3 0.2838476E-05 4 0.2446023E-06 5 0.3136544E-08 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 2 0 0.1483840E-16 1 0.1036663E-03 2 0.9734380E-04 3 0.1368080E-04 4 0.8277037E-06 5 0.1101383E-07 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 3 0 0.3214462E-03 1 0.2988501E-03 2 0.1257735E-03 3 0.8606445E-05 4 0.3035336E-06 5 0.1694132E-07 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 4 0 0.5511031E-17 1 0.1577746E-03 2 0.9279348E-04 3 0.1485714E-04 4 0.6436911E-06 5 0.4016659E-08 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 5 0 0.9495587E-16 1 0.1034260E-04 2 0.5994224E-05 3 0.4446149E-06 4 0.2557203E-06 5 0.1581150E-07 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 6 0 0.7233171E-07 1 0.3085344E-06 2 0.1151612E-05 3 0.4600145E-06 4 0.5325882E-06 5 0.9896997E-08 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 sum of the probabilities = 0.9992605 average vibrational energy (ev) = 0.000000 average rotational energy (ev) = 0.140667 average diffraction energy (ev) = 0.027905 the reaction probability = 0.7394712D-03 $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ total energy = -0.43652217D+01 trans energy = 0.37857143D+00 trans energy in z = 0.37857143D+00 total momentum = 0.10111041D+02 $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ ************************************ rotation-diffraction summed probabilities ************************************ v probability av edif av erot 0 0.9993170E+00 0.3701410E-01 0.1396609E+00 1 0.5918386E-09 0.5481101E-02 0.0000000E+00 ************************************ diffraction summed probabilities ************************************ v irot j m probability 0 21 0 0 0.1863119E-02 0 13 2 -2 0.1742479E-03 0 17 2 -1 0.1300388E-02 0 22 2 0 0.1451826E-02 0 26 2 1 0.1026249E-01 0 30 2 2 0.2193092E-01 0 7 4 -4 0.8651077E-06 0 10 4 -3 0.9003385E-05 0 14 4 -2 0.5026372E-04 0 18 4 -1 0.5745523E-03 0 23 4 0 0.5847806E-02 0 27 4 1 0.4087154E-01 0 31 4 2 0.1910676E+00 0 34 4 3 0.3818851E+00 0 37 4 4 0.3377198E+00 0 3 6 -6 0.7730861E-09 0 5 6 -5 0.6428793E-08 0 8 6 -4 0.2172396E-07 0 11 6 -3 0.8890943E-07 0 15 6 -2 0.2792034E-06 0 19 6 -1 0.4747092E-05 0 24 6 0 0.4150393E-04 0 28 6 1 0.2842511E-03 0 32 6 2 0.8033317E-03 0 35 6 3 0.2420191E-02 0 38 6 4 0.6445633E-03 0 40 6 5 0.1021498E-03 0 42 6 6 0.5939288E-05 0 1 8 -8 0.3114071E-13 0 2 8 -7 0.4428755E-12 0 4 8 -6 0.2146715E-11 0 6 8 -5 0.3068783E-10 0 9 8 -4 0.7149294E-11 0 12 8 -3 0.1632847E-09 0 16 8 -2 0.1003400E-09 0 20 8 -1 0.1482548E-09 0 25 8 0 0.2462113E-08 0 29 8 1 0.9064201E-08 0 33 8 2 0.7879239E-07 0 36 8 3 0.1118484E-06 0 39 8 4 0.1025635E-06 0 41 8 5 0.3186817E-07 0 43 8 6 0.5320275E-07 0 44 8 7 0.5207185E-07 0 45 8 8 0.4840393E-09 1 21 0 0 0.5918386E-09 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 0.1054030E-05 1 0.3724576E-03 2 0.1203033E-02 3 0.1778019E-03 4 0.8340609E-04 5 0.2269793E-04 6 0.2526453E-05 7 0.1140770E-06 8 0.2644093E-07 9 0.8896020E-09 v, j, mj = 0 2 -2 0 0.3901991E-13 1 0.5102828E-05 2 0.8894674E-04 3 0.6887156E-04 4 0.1079043E-04 5 0.3321735E-06 6 0.1559308E-06 7 0.3104322E-07 8 0.1724096E-07 9 0.0000000E+00 v, j, mj = 0 2 -1 0 0.5242191E-13 1 0.2301909E-03 2 0.9383122E-03 3 0.1153792E-03 4 0.1473551E-04 5 0.1646540E-05 6 0.9182156E-07 7 0.2065634E-07 8 0.1076149E-07 9 0.0000000E+00 v, j, mj = 0 2 0 0 0.4836494E-06 1 0.6810292E-04 2 0.7764673E-03 3 0.4318933E-03 4 0.1581878E-03 5 0.1536482E-04 6 0.1212941E-05 7 0.1008711E-06 8 0.1182226E-07 9 0.0000000E+00 v, j, mj = 0 2 1 0 0.8153910E-13 1 0.6790081E-02 2 0.1312133E-02 3 0.1354950E-02 4 0.7320109E-03 5 0.7096178E-04 6 0.2263583E-05 7 0.7108294E-07 8 0.2331477E-07 9 0.0000000E+00 v, j, mj = 0 2 2 0 0.1067215E-13 1 0.7142208E-02 2 0.8954557E-02 3 0.5599664E-03 4 0.3846334E-02 5 0.1369163E-02 6 0.5819216E-04 7 0.4751271E-06 8 0.2041077E-07 9 0.0000000E+00 v, j, mj = 0 4 -4 0 0.4640950E-14 1 0.4198982E-06 2 0.1934457E-06 3 0.1688209E-06 4 0.3345985E-07 5 0.1406035E-07 6 0.1709338E-07 7 0.1832937E-07 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 -3 0 0.2823494E-05 1 0.3562086E-06 2 0.2576199E-05 3 0.3120431E-05 4 0.9420813E-07 5 0.1450880E-07 6 0.1358953E-07 7 0.4745225E-08 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 -2 0 0.9659886E-14 1 0.2180771E-05 2 0.2485171E-04 3 0.2148185E-04 4 0.1581805E-05 5 0.1331661E-06 6 0.2908231E-07 7 0.5337989E-08 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 -1 0 0.6321740E-13 1 0.4283507E-04 2 0.3142404E-03 3 0.1983234E-03 4 0.1821234E-04 5 0.8995911E-06 6 0.3410536E-07 7 0.7377562E-08 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 0 0 0.9853741E-06 1 0.8853272E-03 2 0.3365656E-02 3 0.1448541E-02 4 0.1430553E-03 5 0.4121185E-05 6 0.9386143E-07 7 0.2607006E-07 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 1 0 0.2839998E-12 1 0.6297237E-02 2 0.2480725E-01 3 0.8914431E-02 4 0.8329145E-03 5 0.1927375E-04 6 0.4011339E-06 7 0.4185345E-07 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 2 0 0.4554003E-14 1 0.4246165E-01 2 0.1178385E+00 3 0.2861099E-01 4 0.2090144E-02 5 0.6545004E-04 6 0.8612132E-06 7 0.5876606E-07 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 3 0 0.1341548E+00 1 0.6302701E-01 2 0.1626421E+00 3 0.2085364E-01 4 0.1136835E-02 5 0.6881906E-04 6 0.1813419E-05 7 0.5201703E-07 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 4 0 0.1082263E-13 1 0.1523798E-01 2 0.5197999E-01 3 0.1989870E+00 4 0.6809354E-01 5 0.3397091E-02 6 0.2410800E-04 7 0.8723680E-07 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 -6 0 0.1958973E-10 1 0.9188713E-10 2 0.4331493E-10 3 0.8761676E-10 4 0.1470127E-09 5 0.3785825E-09 6 0.5082392E-11 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 -5 0 0.2590630E-16 1 0.2822315E-08 2 0.1312447E-08 3 0.5688679E-09 4 0.1124901E-08 5 0.5816730E-09 6 0.1859000E-10 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 -4 0 0.1991739E-16 1 0.1209162E-07 2 0.2814035E-08 3 0.2785339E-08 4 0.2590197E-08 5 0.1361319E-08 6 0.8144498E-10 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 -3 0 0.4888633E-08 1 0.2234896E-07 2 0.3297853E-07 3 0.1234902E-07 4 0.1138361E-07 5 0.4936337E-08 6 0.2434178E-10 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 -2 0 0.5509932E-16 1 0.6429966E-08 2 0.1111997E-06 3 0.6943295E-07 4 0.5030557E-07 5 0.4178894E-07 6 0.4627455E-10 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 -1 0 0.7595556E-15 1 0.3062092E-06 2 0.2827383E-05 3 0.1410042E-05 4 0.1172634E-06 5 0.8599107E-07 6 0.2035229E-09 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 0 0 0.1299202E-07 1 0.4325854E-05 2 0.2654259E-04 3 0.9713518E-05 4 0.5415751E-06 5 0.3671955E-06 6 0.1974671E-09 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 1 0 0.5182280E-14 1 0.8161757E-04 2 0.1629404E-03 3 0.3674109E-04 4 0.2739440E-05 5 0.2121357E-06 6 0.5160912E-09 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 2 0 0.9878594E-16 1 0.3402636E-03 2 0.3995573E-03 3 0.6087621E-04 4 0.2570316E-05 5 0.6304516E-07 6 0.1138289E-08 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 3 0 0.1337431E-02 1 0.7982988E-03 2 0.2656238E-03 3 0.1848799E-04 4 0.2247581E-06 5 0.1233972E-06 6 0.1417378E-08 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 4 0 0.9733949E-16 1 0.4495222E-03 2 0.1279852E-03 3 0.5733219E-04 4 0.9607318E-05 5 0.1160021E-06 6 0.3667752E-09 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 5 0 0.2606505E-14 1 0.7630745E-04 2 0.2240670E-04 3 0.2997565E-05 4 0.1622045E-06 5 0.2716514E-06 6 0.4250518E-08 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 6 0 0.2301638E-06 1 0.6122610E-06 2 0.2192001E-05 3 0.1017309E-05 4 0.1314594E-05 5 0.5723691E-06 6 0.5905191E-09 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 8 -8 0 0.4640716E-16 1 0.2638950E-13 2 0.4704809E-14 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 0.3675636E-16 1 0.4186969E-12 2 0.2414184E-13 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 0.1015199E-11 1 0.8951984E-12 2 0.2363176E-12 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 0.2113773E-15 1 0.3044304E-10 2 0.2445882E-12 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 0.1141353E-17 1 0.6172494E-11 2 0.9767988E-12 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 0.4179442E-10 1 0.1127115E-09 2 0.8778717E-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 -2 0 0.1309313E-17 1 0.9360467E-10 2 0.6735357E-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 -1 0 0.1898228E-16 1 0.8358358E-10 2 0.6467119E-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 0 0 0.1345602E-09 1 0.2000642E-08 2 0.3269108E-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 0.4349287E-16 1 0.8472586E-08 2 0.5916154E-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 0.5679688E-17 1 0.7721313E-07 2 0.1579257E-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 3 0 0.9883540E-07 1 0.1034531E-07 2 0.2667657E-08 3 0.0000000E+00 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 8 4 0 0.2564802E-16 1 0.1022138E-06 2 0.3496656E-09 3 0.0000000E+00 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 8 5 0 0.4186788E-16 1 0.3101274E-07 2 0.8554234E-09 3 0.0000000E+00 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 8 6 0 0.7825263E-08 1 0.4501919E-07 2 0.3582985E-09 3 0.0000000E+00 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 8 7 0 0.3000933E-17 1 0.4906309E-07 2 0.3008759E-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 8 0 0.3060971E-16 1 0.7452095E-10 2 0.4095184E-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 0 0 0 0.1981212E-09 1 0.3937174E-09 2 0.0000000E+00 3 0.0000000E+00 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 sum of the probabilities = 0.9993170 average vibrational energy (ev) = 0.000000 average rotational energy (ev) = 0.139661 average diffraction energy (ev) = 0.037014 the reaction probability = 0.6829658D-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 0.1001905E+01 0.4446357E-01 0.1390255E+00 1 0.4313546E-07 0.1464076E-01 0.2861142E-01 ************************************ diffraction summed probabilities ************************************ v irot j m probability 0 21 0 0 0.3535220E-02 0 13 2 -2 0.4923644E-03 0 17 2 -1 0.2843880E-02 0 22 2 0 0.1991083E-02 0 26 2 1 0.1259940E-01 0 30 2 2 0.3217157E-01 0 7 4 -4 0.4460824E-05 0 10 4 -3 0.4458862E-04 0 14 4 -2 0.2627776E-03 0 18 4 -1 0.1953744E-02 0 23 4 0 0.1345474E-01 0 27 4 1 0.6603716E-01 0 31 4 2 0.1949268E+00 0 34 4 3 0.2824646E+00 0 37 4 4 0.3776961E+00 0 3 6 -6 0.2196071E-08 0 5 6 -5 0.1792532E-07 0 8 6 -4 0.9819980E-07 0 11 6 -3 0.4010037E-06 0 15 6 -2 0.2985102E-05 0 19 6 -1 0.3741362E-04 0 24 6 0 0.2668682E-03 0 28 6 1 0.1051012E-02 0 32 6 2 0.1718816E-02 0 35 6 3 0.6155114E-02 0 38 6 4 0.1882562E-02 0 40 6 5 0.2783593E-03 0 42 6 6 0.2981049E-04 0 1 8 -8 0.9769810E-11 0 2 8 -7 0.1901503E-10 0 4 8 -6 0.9266959E-10 0 6 8 -5 0.5228665E-09 0 9 8 -4 0.5928346E-09 0 12 8 -3 0.1414432E-08 0 16 8 -2 0.9114628E-08 0 20 8 -1 0.1477326E-07 0 25 8 0 0.1019420E-06 0 29 8 1 0.2793909E-06 0 33 8 2 0.3497286E-06 0 36 8 3 0.3003610E-06 0 39 8 4 0.6367868E-06 0 41 8 5 0.5248623E-06 0 43 8 6 0.1808777E-06 0 44 8 7 0.2055441E-06 0 45 8 8 0.2001700E-07 1 21 0 0 0.1462197E-07 1 13 2 -2 0.7115537E-10 1 17 2 -1 0.5311611E-08 1 22 2 0 0.1292623E-08 1 26 2 1 0.1163269E-07 1 30 2 2 0.1020541E-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 0.2724908E-05 1 0.5845149E-03 2 0.2028087E-02 3 0.5141153E-03 4 0.2759550E-03 5 0.1062045E-03 6 0.2264303E-04 7 0.9275440E-06 8 0.4398189E-07 9 0.3802974E-08 v, j, mj = 0 2 -2 0 0.1638531E-12 1 0.1128103E-04 2 0.2905377E-03 3 0.1465202E-03 4 0.4017877E-04 5 0.3568026E-05 6 0.2382151E-06 7 0.3097388E-07 8 0.7659253E-08 9 0.1853698E-08 v, j, mj = 0 2 -1 0 0.2863081E-12 1 0.6371421E-03 2 0.2062378E-02 3 0.1086068E-03 4 0.2866890E-04 5 0.6450422E-05 6 0.5976794E-06 7 0.2271376E-07 8 0.9757242E-08 9 0.3019086E-08 v, j, mj = 0 2 0 0 0.3701471E-06 1 0.2445687E-03 2 0.1156121E-02 3 0.3567118E-03 4 0.1867522E-03 5 0.3939924E-04 6 0.6796717E-05 7 0.3362468E-06 8 0.2548301E-07 9 0.1385131E-08 v, j, mj = 0 2 1 0 0.4077726E-12 1 0.6931745E-02 2 0.2785820E-02 3 0.1103928E-02 4 0.1452402E-02 5 0.3127948E-03 6 0.1251464E-04 7 0.1394333E-06 8 0.5459476E-07 9 0.7642494E-09 v, j, mj = 0 2 2 0 0.3096352E-13 1 0.7746278E-02 2 0.1476869E-01 3 0.1513179E-02 4 0.4051084E-02 5 0.3699673E-02 6 0.3877872E-03 7 0.4769606E-05 8 0.1119412E-06 9 0.1645181E-08 v, j, mj = 0 4 -4 0 0.2338033E-13 1 0.1877159E-05 2 0.1244952E-05 3 0.1199681E-05 4 0.6955832E-07 5 0.1891000E-07 6 0.2920750E-07 7 0.1425884E-07 8 0.7097010E-08 9 0.0000000E+00 v, j, mj = 0 4 -3 0 0.1204364E-04 1 0.1349839E-05 2 0.1496987E-04 3 0.1574201E-04 4 0.4159712E-06 5 0.3110012E-07 6 0.2267258E-07 7 0.8541035E-08 8 0.4965901E-08 9 0.0000000E+00 v, j, mj = 0 4 -2 0 0.4540755E-13 1 0.7496598E-05 2 0.1425840E-03 3 0.1058155E-03 4 0.6228945E-05 5 0.6031779E-06 6 0.4087085E-07 7 0.5261463E-08 8 0.3271180E-08 9 0.0000000E+00 v, j, mj = 0 4 -1 0 0.5770446E-12 1 0.1303264E-03 2 0.1211362E-02 3 0.5637334E-03 4 0.4526493E-04 5 0.2944724E-05 6 0.8588778E-07 7 0.1907704E-07 8 0.7259005E-08 9 0.0000000E+00 v, j, mj = 0 4 0 0 0.2083730E-05 1 0.2390611E-02 2 0.7705298E-02 3 0.3042452E-02 4 0.3035647E-03 5 0.1045469E-04 6 0.2135920E-06 7 0.5199197E-07 8 0.6394292E-08 9 0.0000000E+00 v, j, mj = 0 4 1 0 0.2067397E-11 1 0.1352188E-01 2 0.3747989E-01 3 0.1338215E-01 4 0.1578338E-02 5 0.7310246E-04 6 0.1737161E-05 7 0.5719037E-07 8 0.5719923E-08 9 0.0000000E+00 v, j, mj = 0 4 2 0 0.2133941E-13 1 0.3147010E-01 2 0.1288032E+00 3 0.3216176E-01 4 0.2294310E-02 5 0.1918953E-03 6 0.5452108E-05 7 0.7031575E-07 8 0.4820479E-08 9 0.0000000E+00 v, j, mj = 0 4 3 0 0.1297971E+00 1 0.2345904E-01 2 0.1193673E+00 3 0.5325549E-02 4 0.3929461E-02 5 0.5698636E-03 6 0.1628804E-04 7 0.5680976E-07 8 0.3050007E-08 9 0.0000000E+00 v, j, mj = 0 4 4 0 0.5084967E-13 1 0.2910697E-01 2 0.2800331E-01 3 0.1740064E+00 4 0.1300848E+00 5 0.1618864E-01 6 0.3047060E-03 7 0.1322691E-05 8 0.5616969E-08 9 0.0000000E+00 v, j, mj = 0 6 -6 0 0.2172874E-10 1 0.1438706E-09 2 0.2143102E-09 3 0.2891252E-09 4 0.4567001E-09 5 0.3878359E-09 6 0.6824999E-09 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 -5 0 0.1022317E-14 1 0.1168376E-07 2 0.1921098E-08 3 0.1496431E-08 4 0.1354170E-08 5 0.5452516E-09 6 0.9246032E-09 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 -4 0 0.5569135E-15 1 0.6704801E-07 2 0.1028658E-07 3 0.1175787E-07 4 0.5998981E-08 5 0.2074083E-08 6 0.1034281E-08 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 -3 0 0.5367916E-07 1 0.6367624E-07 2 0.1936931E-06 3 0.5792976E-07 4 0.2458098E-07 5 0.4546839E-08 6 0.2897548E-08 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 -2 0 0.1258075E-14 1 0.1013566E-07 2 0.1556667E-05 3 0.1123678E-05 4 0.2224372E-06 5 0.6070991E-07 6 0.1147443E-07 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 -1 0 0.1633424E-13 1 0.1677769E-05 2 0.2308518E-04 3 0.1167677E-04 4 0.8173016E-06 5 0.1236230E-06 6 0.3296731E-07 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 0 0 0.2885601E-07 1 0.3263628E-04 2 0.1677907E-03 3 0.6282608E-04 4 0.3376738E-05 5 0.1744358E-06 6 0.3512726E-07 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 1 0 0.6180831E-13 1 0.2689641E-03 2 0.6017069E-03 3 0.1677617E-03 4 0.1221753E-04 5 0.3323427E-06 6 0.2943492E-07 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 2 0 0.8763164E-15 1 0.7518124E-03 2 0.8136418E-03 3 0.1488279E-03 4 0.4352773E-05 5 0.1483476E-06 6 0.3309580E-07 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 3 0 0.3771273E-02 1 0.1958728E-02 2 0.3571898E-03 3 0.6191051E-04 4 0.5751931E-05 5 0.1858632E-06 6 0.7500249E-07 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 4 0 0.1475069E-14 1 0.1496697E-02 2 0.3294650E-03 3 0.2308729E-04 4 0.3189454E-04 5 0.1392214E-05 6 0.2566738E-07 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 5 0 0.4266968E-13 1 0.2546897E-03 2 0.1887341E-04 3 0.3725487E-05 4 0.7336763E-06 5 0.1980996E-06 6 0.1389746E-06 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 6 0 0.6422901E-08 1 0.6281982E-05 2 0.1634247E-04 3 0.4114609E-05 4 0.2151469E-05 5 0.7546094E-06 6 0.1589300E-06 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 8 -8 0 0.6604259E-16 1 0.1230495E-12 2 0.7281561E-11 3 0.2365133E-11 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 0.5932234E-18 1 0.1277277E-11 2 0.1493520E-10 3 0.2802556E-11 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 0.8444497E-13 1 0.5275548E-11 2 0.6911493E-10 3 0.1819467E-10 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 0.1600452E-15 1 0.1509160E-09 2 0.3205621E-09 3 0.5138818E-10 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 0.8464774E-17 1 0.3756055E-10 2 0.3555460E-09 3 0.1997280E-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 -3 0 0.2404161E-10 1 0.3857698E-09 2 0.2630109E-09 3 0.7416093E-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 -2 0 0.1701324E-17 1 0.9028585E-09 2 0.1645795E-08 3 0.6565974E-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 -1 0 0.3467502E-16 1 0.3441750E-08 2 0.6518821E-08 3 0.4812690E-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 0 0 0.9856651E-10 1 0.2831644E-08 2 0.1968899E-07 3 0.7932284E-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 1 0 0.8717458E-17 1 0.2328585E-07 2 0.1350239E-06 3 0.1210812E-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 0.7103946E-17 1 0.1086832E-06 2 0.9238515E-07 3 0.1486602E-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 0.4480697E-07 1 0.1552276E-06 2 0.7110126E-07 3 0.2922524E-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 0.1022250E-16 1 0.8966188E-07 2 0.2385647E-06 3 0.3085602E-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 5 0 0.1669843E-16 1 0.2908180E-06 2 0.9340964E-07 3 0.1406347E-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 6 0 0.1663972E-07 1 0.2933727E-07 2 0.9382161E-07 3 0.4107908E-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 7 0 0.7213165E-16 1 0.1492789E-06 2 0.2046694E-07 3 0.3579827E-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 8 0 0.9621846E-17 1 0.5326834E-08 2 0.6755348E-08 3 0.7934820E-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 0.1254166E-09 1 0.4795864E-08 2 0.7268260E-08 3 0.2432428E-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 0.9621294E-17 1 0.6248643E-10 2 0.8668934E-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 2 -1 0 0.2073029E-16 1 0.5301415E-08 2 0.1019590E-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 0 0 0.2759878E-10 1 0.1195372E-08 2 0.6965200E-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 0.1974986E-17 1 0.1106215E-07 2 0.5705310E-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 2 0 0.4392257E-17 1 0.9175982E-08 2 0.1029428E-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 sum of the probabilities = 1.0019046 average vibrational energy (ev) = 0.000000 average rotational energy (ev) = 0.139025 average diffraction energy (ev) = 0.044464 the reaction probability = -0.1904609D-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 0.1001480E+01 0.4955177E-01 0.1389727E+00 1 0.1333623E-06 0.4688059E-01 0.2699404E-01 ************************************ diffraction summed probabilities ************************************ v irot j m probability 0 21 0 0 0.6315350E-02 0 13 2 -2 0.1173419E-02 0 17 2 -1 0.5120113E-02 0 22 2 0 0.2180647E-02 0 26 2 1 0.1525994E-01 0 30 2 2 0.4197068E-01 0 7 4 -4 0.2504733E-04 0 10 4 -3 0.1947264E-03 0 14 4 -2 0.9620305E-03 0 18 4 -1 0.5226584E-02 0 23 4 0 0.2439095E-01 0 27 4 1 0.8783764E-01 0 31 4 2 0.1795928E+00 0 34 4 3 0.2307803E+00 0 37 4 4 0.3765649E+00 0 3 6 -6 0.8281326E-08 0 5 6 -5 0.9023773E-07 0 8 6 -4 0.5015076E-06 0 11 6 -3 0.3318241E-05 0 15 6 -2 0.2582557E-04 0 19 6 -1 0.2012341E-03 0 24 6 0 0.1038564E-02 0 28 6 1 0.2449924E-02 0 32 6 2 0.2799374E-02 0 35 6 3 0.1080176E-01 0 38 6 4 0.5518499E-02 0 40 6 5 0.9349001E-03 0 42 6 6 0.1005731E-03 0 1 8 -8 0.5220915E-10 0 2 8 -7 0.1448414E-09 0 4 8 -6 0.6193913E-09 0 6 8 -5 0.2743517E-08 0 9 8 -4 0.1984624E-08 0 12 8 -3 0.5477584E-08 0 16 8 -2 0.1595117E-07 0 20 8 -1 0.4962233E-07 0 25 8 0 0.1234525E-06 0 29 8 1 0.5076680E-06 0 33 8 2 0.7885206E-06 0 36 8 3 0.4435638E-05 0 39 8 4 0.2657259E-05 0 41 8 5 0.1402765E-05 0 43 8 6 0.2258275E-06 0 44 8 7 0.2817487E-06 0 45 8 8 0.5330310E-07 1 21 0 0 0.5019021E-07 1 13 2 -2 0.8249766E-08 1 17 2 -1 0.1924546E-07 1 22 2 0 0.8964880E-08 1 26 2 1 0.2482596E-07 1 30 2 2 0.2188601E-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 0.3466405E-05 1 0.5347690E-03 2 0.2931538E-02 3 0.1404095E-02 4 0.8393673E-03 5 0.4481389E-03 6 0.1424686E-03 7 0.1136938E-04 8 0.1337512E-06 9 0.2990973E-08 v, j, mj = 0 2 -2 0 0.5318134E-12 1 0.2417117E-04 2 0.6802582E-03 3 0.2551817E-03 4 0.1600740E-03 5 0.4720563E-04 6 0.6288471E-05 7 0.2221241E-06 8 0.1429092E-07 9 0.3256471E-08 v, j, mj = 0 2 -1 0 0.1052390E-11 1 0.1457897E-02 2 0.3324274E-02 3 0.2168925E-03 4 0.8484524E-04 5 0.3107401E-04 6 0.4996239E-05 7 0.1165962E-06 8 0.1332013E-07 9 0.4129458E-08 v, j, mj = 0 2 0 0 0.9875763E-06 1 0.5469593E-03 2 0.9581752E-03 3 0.3533485E-03 4 0.1802949E-03 5 0.1013715E-03 6 0.3643396E-04 7 0.2986520E-05 8 0.8324068E-07 9 0.6275946E-08 v, j, mj = 0 2 1 0 0.1794506E-11 1 0.4198770E-02 2 0.6327969E-02 3 0.1393785E-02 4 0.2108384E-02 5 0.1131864E-02 6 0.9783958E-04 7 0.1260050E-05 8 0.6596216E-07 9 0.5003213E-08 v, j, mj = 0 2 2 0 0.9210356E-13 1 0.8254006E-02 2 0.1672274E-01 3 0.2920488E-02 4 0.4763237E-02 5 0.7447274E-02 6 0.1802039E-02 7 0.6043667E-04 8 0.4567073E-06 9 0.2456809E-08 v, j, mj = 0 4 -4 0 0.1004456E-12 1 0.7503199E-05 2 0.7723569E-05 3 0.8048124E-05 4 0.1543709E-05 5 0.1739964E-06 6 0.3580995E-07 7 0.1163884E-07 8 0.7287875E-08 9 0.0000000E+00 v, j, mj = 0 4 -3 0 0.5170224E-04 1 0.8684200E-05 2 0.6974542E-04 3 0.6356915E-04 4 0.8641853E-06 5 0.1029974E-06 6 0.4524489E-07 7 0.7566732E-08 8 0.5391864E-08 9 0.0000000E+00 v, j, mj = 0 4 -2 0 0.1475625E-12 1 0.2264067E-04 2 0.6254566E-03 3 0.3016175E-03 4 0.1066014E-04 5 0.1509448E-05 6 0.1187489E-06 7 0.2329020E-07 8 0.4076871E-08 9 0.0000000E+00 v, j, mj = 0 4 -1 0 0.3474918E-11 1 0.4328577E-03 2 0.3771679E-02 3 0.9502107E-03 4 0.6572487E-04 5 0.5700142E-05 6 0.3853269E-06 7 0.1522621E-07 8 0.1039837E-07 9 0.0000000E+00 v, j, mj = 0 4 0 0 0.5682403E-05 1 0.5580009E-02 2 0.1395904E-01 3 0.4402101E-02 4 0.4248472E-03 5 0.1858383E-04 6 0.6014299E-06 7 0.7075346E-07 8 0.1085799E-07 9 0.0000000E+00 v, j, mj = 0 4 1 0 0.1169420E-10 1 0.2550945E-01 2 0.4563448E-01 3 0.1460561E-01 4 0.1880197E-02 5 0.1991075E-03 6 0.8643421E-05 7 0.1366687E-06 8 0.1934862E-07 9 0.0000000E+00 v, j, mj = 0 4 2 0 0.7168948E-13 1 0.2478709E-01 2 0.1257386E+00 3 0.2668953E-01 4 0.1899921E-02 5 0.4437054E-03 6 0.3363000E-04 7 0.3018821E-06 8 0.1498598E-07 9 0.0000000E+00 v, j, mj = 0 4 3 0 0.1075261E+00 1 0.1560793E-01 2 0.9072708E-01 3 0.2120895E-02 4 0.1189859E-01 5 0.2781825E-02 6 0.1170640E-03 7 0.8325125E-06 8 0.2081445E-07 9 0.0000000E+00 v, j, mj = 0 4 4 0 0.1710718E-12 1 0.4234682E-01 2 0.3011769E-01 3 0.1205469E+00 4 0.1430761E+00 5 0.3863051E-01 6 0.1834324E-02 7 0.1263082E-04 8 0.2290771E-07 9 0.0000000E+00 v, j, mj = 0 6 -6 0 0.1182226E-09 1 0.3277519E-09 2 0.2996720E-08 3 0.1457378E-08 4 0.8058542E-09 5 0.1028712E-08 6 0.1175519E-08 7 0.3711685E-09 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 -5 0 0.1648600E-14 1 0.7706995E-07 2 0.2702566E-08 3 0.4295762E-08 4 0.3743199E-08 5 0.7202644E-09 6 0.1382906E-08 7 0.3230760E-09 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 -4 0 0.3397388E-14 1 0.3318234E-06 2 0.5362703E-07 3 0.9022449E-07 4 0.2060130E-07 5 0.2435940E-08 6 0.2238522E-08 7 0.5568760E-09 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 -3 0 0.3822877E-06 1 0.1539003E-06 2 0.1481521E-05 3 0.1171564E-05 4 0.1149916E-06 5 0.1007800E-07 6 0.2757872E-08 7 0.1140470E-08 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 -2 0 0.1277399E-13 1 0.2149249E-06 2 0.1407509E-04 3 0.1053257E-04 4 0.9441260E-06 5 0.4430282E-07 6 0.1238132E-07 7 0.2177761E-08 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 -1 0 0.1659953E-12 1 0.7817945E-05 2 0.1323049E-03 3 0.5676493E-04 4 0.4018234E-05 5 0.2894351E-06 6 0.3451532E-07 7 0.4130822E-08 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 0 0 0.1149753E-06 1 0.1697079E-03 2 0.6550814E-03 3 0.1993907E-03 4 0.1356132E-04 5 0.6463394E-06 6 0.5735970E-07 7 0.4073987E-08 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 1 0 0.3576148E-12 1 0.7260934E-03 2 0.1344340E-02 3 0.3548304E-03 4 0.2395575E-04 5 0.6673166E-06 6 0.2445765E-07 7 0.1196326E-07 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 2 0 0.6539230E-14 1 0.1564777E-02 2 0.1019815E-02 3 0.2102113E-03 4 0.4341788E-05 5 0.1759046E-06 6 0.3537513E-07 7 0.1746715E-07 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 3 0 0.7089434E-02 1 0.3409804E-02 2 0.1935504E-03 3 0.6762677E-04 4 0.3738462E-04 5 0.3838526E-05 6 0.8573948E-07 7 0.3856242E-07 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 4 0 0.5074924E-14 1 0.3826239E-02 2 0.1589527E-02 3 0.5110401E-04 4 0.4135075E-04 5 0.1015225E-04 6 0.1165037E-06 7 0.9822422E-08 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 5 0 0.2140946E-12 1 0.6972433E-03 2 0.4816050E-04 3 0.1505427E-03 4 0.3748479E-04 5 0.1215844E-05 6 0.2149412E-06 7 0.3808021E-07 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 6 0 0.8245170E-07 1 0.2543384E-04 2 0.4646431E-04 3 0.2420678E-04 4 0.3447794E-05 5 0.8223709E-06 6 0.1012813E-06 7 0.1422779E-07 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 8 -8 0 0.1083890E-15 1 0.4585632E-11 2 0.7970848E-11 3 0.1565755E-10 4 0.2399501E-10 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 0.1467569E-16 1 0.1259208E-10 2 0.4867117E-10 3 0.4279663E-10 4 0.4078150E-10 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 0.3264456E-11 1 0.1247033E-09 2 0.2243849E-09 3 0.1572913E-09 4 0.1097472E-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 8 -5 0 0.5800997E-16 1 0.7782021E-09 2 0.8109337E-09 3 0.6826491E-09 4 0.4717322E-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 8 -4 0 0.7462487E-17 1 0.1794643E-09 2 0.6813851E-09 3 0.5396218E-09 4 0.5841524E-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 8 -3 0 0.2293346E-09 1 0.6883361E-09 2 0.1415203E-08 3 0.9436174E-09 4 0.2201093E-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 -2 0 0.1040123E-17 1 0.4596469E-08 2 0.5374588E-08 3 0.2156965E-08 4 0.3823144E-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 -1 0 0.3072288E-16 1 0.8566293E-08 2 0.1579771E-07 3 0.3099460E-08 4 0.2215886E-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 0.1747850E-08 1 0.2175414E-07 2 0.1538470E-07 3 0.5895044E-07 4 0.2561539E-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 0.1756465E-16 1 0.9038761E-07 2 0.1302015E-06 3 0.2145769E-06 4 0.7250208E-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 0.4826041E-17 1 0.2494686E-06 2 0.4474837E-06 3 0.6210897E-07 4 0.2945925E-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 0.1944342E-05 1 0.2165310E-05 2 0.2265028E-06 3 0.4374983E-07 4 0.5573309E-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 0.9522938E-17 1 0.2150312E-05 2 0.2546077E-06 3 0.2376962E-06 4 0.1464325E-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 0.2431658E-16 1 0.6214623E-06 2 0.3712023E-06 3 0.3289638E-06 4 0.8113666E-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 6 0 0.2091111E-08 1 0.7806704E-07 2 0.7010152E-07 3 0.4465876E-07 4 0.3090911E-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 7 0 0.2555488E-15 1 0.6598142E-07 2 0.1005508E-06 3 0.6843898E-07 4 0.4677748E-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 8 0 0.6501079E-16 1 0.2141307E-07 2 0.1784684E-07 3 0.7139810E-08 4 0.6903379E-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 0.1784473E-09 1 0.3795047E-08 2 0.7116824E-08 3 0.1646968E-07 4 0.2263021E-07 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 0.5031610E-17 1 0.2439392E-08 2 0.3785222E-08 3 0.2025152E-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 0.5895314E-18 1 0.4509864E-08 2 0.9737561E-08 3 0.4998036E-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 0 0 0.2994694E-09 1 0.1890660E-08 2 0.2366671E-08 3 0.4408079E-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 0.2171054E-17 1 0.5506000E-08 2 0.1401428E-07 3 0.5305683E-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 0.4408824E-17 1 0.2478631E-08 2 0.1152303E-07 3 0.7884354E-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 = 1.0014804 average vibrational energy (ev) = 0.000000 average rotational energy (ev) = 0.138973 average diffraction energy (ev) = 0.049552 the reaction probability = -0.1480427D-02 etrans(icomin)= 0.151114 etrans(icomax)= 0.548327 etrans= 0.550000 CPU TIMES Total computation 101853.0598 (a) ... Propagating the wavefunction 99764.7447 (b) Setup time 1850.4530 Saving the wave function for rerun 53.3966 Calculating averages 5.2850 Calculating and saving BK-coeffs 10.9544 Asymptotic analysis 3.5944 Saving the flux coefficients 0.0000 Flux analysis 0.0000 ----------------------------------------------------- Sum 101688.4281 (a) ... FFTs along X and Y 4772.3182 Kinetic energy operation along Z 26190.5086 Kinetic energy operation along r 21462.2687 Potential energy multiplication 12256.9060 Legengre transforms 28578.3450 Shifting the wavefunction 2095.4094 Kinetic energy multiplications (xy) 458.9973 Absorbing the wavefunction 541.4096 Projection formalism 16.4757 Operations on specular grid 0.1689 ----------------------------------------------------- Sum 96372.8075 (b) ... Potential initialisation time 0.0000 Potential setup time 1823.5646 FFTs along X 2467.2710 FFTs along Y 2305.0472 Time spent on FGH for asympwf 0.4367 Ending date and time: Mon Jul 22 01:51:18 CEST 2019