Starting date and time: Wed Jul 17 11:14:04 CEST 2019 Calculation run on nodes/processors: *** SPO-DVR program version 5.16 (Compiled using IFORT for X86 on Jul 5 2019 at 10:16:08) run on 20190717 at 111404.162 *** * 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: v0j1mj0-0.15eV-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.: 25 * Maximum Mj value in grid representation.: 25 * 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: 1 * Initial rotational quantum number Mj: 0 * Initial rotational quantum number V: 0 * Only computing the potential: F * Imposing a minimum value on the potential: F * Imposing a maximum value on the potential: T * Maximum value imposed on the potential: 0.10000000E+02 * Using symmetry in setting up the potential: F * Potential mixing alfa value: 0.00000000E+00 * Using a quadratic optical potential on the scattering grid in Z: * Optical potential in Z start at (bohr): 0.15200000E+02 * Optical potential in Z ends at (bohr): 0.18700000E+02 * Optical potential in Z absorbs optimally for (eV): 0.10000000E+00 * Using a quadratic optical potential on the scattering grid in r: * Optical potential in r start at (bohr): 0.45500000E+01 * Optical potential in r ends at (bohr): 0.90500000E+01 * Optical potential in r absorbs optimally for (eV): 0.10000000E+00 * Using a quadratic optical potential on the specular grid in Z: * Optical potential in Z start at (bohr): 0.19800000E+02 * Optical potential in Z ends at (bohr): 0.24100000E+02 * Optical potential in Z specular absorbs optimally for (eV 0.80000000E-01 * Initial energy parallel to the surface (eV): 0.00000000E+00 * Azimuthal angle of the incident molecule (degrees): 0.00000000E+00 * Using a switching function for the potential in Z: F * Switching function starts at (bohr): 0.65000000E+01 * Switching function ends at (bohr): 0.70000000E+01 * S-matrix elements written to file 3: T * Rot-vib-diff resolved probs written to file 25: T * Rot-diff resolved probs written to file 10: T * Dumping debug information to file: F * Dumping full S-matrix to file fil10: F * Tolerance for transferring the wavefunction (nproj = 2): 0.10000000E-08 * Validating the input... * Processing the input... *** THE INPUT FOR ROTATIONAL DEGREES OF FREEDOM *** * J in: 1 * Mj in: 0 * Maximum J value in grid rep.: 25 * 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 = 26 ... * Setting up the angular grid module with JMax = 25 ... * 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 : 13 * JMax in basis set : 25 * JMin in basis set : 1 * Delta J in basis set : 2 * Grid has been set up for JIn = 1 , MjIn = 0 ... *** CONTINUING SETUP II *** * Setting up the angular DVR/FBR transform module and the transformation matric es ... *** SETUP DONE *** ******************************************************************************** INFO FROM MISCELLANEOUS SETUP ******************************************************************************** grid interval size in kz dir. (scat. grid) = 0.317333 grid interval size in kz dir. (spec. grid) = 0.249333 initial momentum in z direction = 9.275865 grid interval size in kr dir. = 0.747998 grid interval size in kx dir. = 1.491644 initial momentum in reciprocal x direction = 0.000000 grid interval size in ky dir. = 1.491644 initial momentum in reciprocal y direction = 0.000000 For backward compatibility: nmoder = 4 asymptotic analysis at z = 15.200000 No flux analysis performed. nzpot = 162 optical potential in z scat.grid: nzchsp = 163 z(nzchsp)= 15.200000 optical potential in z scat.grid: nzchmx = 198 z(nzchmx)= 18.700000 optical potential in z spec.grid: nschsp = 209 z(nschsp)= 19.800000 optical potential in z spec.grid: nschmx = 252 z(nschmx)= 24.100000 optical potential in r scat.grid: nrchsp = 26 r(nrchsp)= 4.550000 optical potential in r scat.grid: nrchmx = 56 r(nrchmx)= 9.050000 max kinetic energy in r (ev) = 6.497306 with current time interval in the analysis the max total energy for which results can be obtained (eV) = 1.709743 zero of etot is energy lowest h2 state the 95% confidence interval defined by alfwv and enrgy: ectmin (ev) = 0.150000 ectmax (ev) = 0.550000 Total time for potential initialisation = 0.26941299E-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 = 13 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 = 150 iz = 154 iz = 145 iz = 158 iz = 143 iz = 149 iz = 162 iz = 153 iz = 157 iz = 161 iz = 147 iz = 151 iz = 155 iz = 159 Saving Cu111_B86SRP68-DF2_Z8A_C3v PES into file : ./Cu111_B86SRP68-DF2_Z8A_C3v_162_-1.000_0.100_56_0.800_0.150_20_20_4.864_25_25. 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 = 0.16974379E+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 -0.014472 0.1108407D-01 0.6766701D-03 1.0000000 1.4592222 0 1 -4.872088 0.000000 0.1074900D-01 0.6544072D-03 1.0000000 1.4614064 0 2 -4.843277 0.028812 0.1010829D-01 0.6120063D-03 1.0000000 1.4657641 0 3 -4.800385 0.071703 0.9216637D-02 0.5533927D-03 1.0000000 1.4722741 0 4 -4.743793 0.128295 0.8146544D-02 0.4837088D-03 1.0000000 1.4809057 0 5 -4.673990 0.198098 0.6978806D-02 0.4085885D-03 1.0000000 1.4916191 0 6 -4.591560 0.280528 0.5792699D-02 0.3334277D-03 1.0000000 1.5043673 0 7 -4.497167 0.374921 0.4657444D-02 0.2627771D-03 1.0000000 1.5190968 0 8 -4.391538 0.480550 0.3626184D-02 0.1999469D-03 1.0000000 1.5357497 0 9 -4.275447 0.596641 0.2733089D-02 0.1468600D-03 1.0000000 1.5542650 0 10 -4.149699 0.722389 0.1993548D-02 0.1041307D-03 1.0000000 1.5745804 0 11 -4.015115 0.856973 0.1406814D-02 0.7131162D-04 1.0000000 1.5966338 0 12 -3.872520 0.999568 0.9601839D-03 0.4722808D-04 1.0000000 1.6203649 0 13 -3.722731 1.149358 0.6336524D-03 0.3032238D-04 1.0000000 1.6457168 0 14 -3.566546 1.305543 0.4042006D-03 0.1895074D-04 1.0000000 1.6726370 0 15 -3.404739 1.467349 0.2491495D-03 0.1159880D-04 1.0000000 1.7010784 0 16 -3.238056 1.634032 0.1483557D-03 0.7007247D-05 1.0000000 1.7310003 0 17 -3.067207 1.804881 0.8530722D-04 0.4216678D-05 1.0000000 1.7623681 0 18 -2.892866 1.979222 0.4735220D-04 0.2552000D-05 1.0000000 1.7951540 0 19 -2.715668 2.156420 0.2535977D-04 0.1570764D-05 1.0000000 1.8293366 0 20 -2.536212 2.335876 0.1309290D-04 0.9984743D-06 1.0000000 1.8649010 0 21 -2.355055 2.517033 0.6506324D-05 0.6687072D-06 1.0000000 1.9018391 0 22 -2.172720 2.699368 0.3103067D-05 0.4784094D-06 1.0000000 1.9401511 0 23 -1.989692 2.882396 0.1413474D-05 0.3609022D-06 1.0000000 1.9798469 0 24 -1.806422 3.065666 0.6108915D-06 0.2730916D-06 1.0000000 2.0209484 0 25 -1.623330 3.248758 0.2496658D-06 0.1905184D-06 1.0000000 2.0634922 1 0 -4.377131 0.494958 0.2956956D-01 0.2094185D-02 1.0000000 1.5567653 1 1 -4.363394 0.508695 0.2872491D-01 0.2028557D-02 1.0000000 1.5589873 1 2 -4.336044 0.536044 0.2710458D-01 0.1903183D-02 1.0000000 1.5634221 1 3 -4.295327 0.576762 0.2483768D-01 0.1728998D-02 1.0000000 1.5700508 1 4 -4.241599 0.630489 0.2209741D-01 0.1520482D-02 1.0000000 1.5788466 1 5 -4.175323 0.696765 0.1908004D-01 0.1293749D-02 1.0000000 1.5897747 1 6 -4.097050 0.775038 0.1598258D-01 0.1064561D-02 1.0000000 1.6027943 1 7 -4.007410 0.864679 0.1298220D-01 0.8466080D-03 1.0000000 1.6178591 1 8 -3.907091 0.964998 0.1022065D-01 0.6502907D-03 1.0000000 1.6349192 1 9 -3.796830 1.075259 0.7795213D-02 0.4821432D-03 1.0000000 1.6539220 1 10 -3.677394 1.194694 0.5756893D-02 0.3448852D-03 1.0000000 1.6748131 1 11 -3.549570 1.322519 0.4114855D-02 0.2379758D-03 1.0000000 1.6975372 1 12 -3.414146 1.457942 0.2845305D-02 0.1584757D-03 1.0000000 1.7220385 1 13 -3.271907 1.600182 0.1902477D-02 0.1020129D-03 1.0000000 1.7482614 1 14 -3.123619 1.748470 0.1229541D-02 0.6367986D-04 1.0000000 1.7761507 1 15 -2.970025 1.902063 0.7677620D-03 0.3874540D-04 1.0000000 1.8056544 1 16 -2.811840 2.060248 0.4630331D-03 0.2312868D-04 1.0000000 1.8367256 1 17 -2.649741 2.222347 0.2696261D-03 0.1363161D-04 1.0000000 1.8693275 1 18 -2.484372 2.387716 0.1515515D-03 0.7964809D-05 1.0000000 1.9034382 1 19 -2.316341 2.555748 0.8220347D-04 0.4625799D-05 1.0000000 1.9390543 1 20 -2.146220 2.725868 0.4300803D-04 0.2699686D-05 1.0000000 1.9761940 1 21 -1.974553 2.897536 0.2167862D-04 0.1649070D-05 1.0000000 2.0148935 1 22 -1.801852 3.070236 0.1049672D-04 0.1143608D-05 1.0000000 2.0552011 1 23 -1.628604 3.243485 0.4849161D-05 0.9535120D-06 1.0000000 2.0971646 1 24 -1.455263 3.416826 0.2106913D-05 0.9041519D-06 1.0000000 2.1408178 1 25 -1.282253 3.589836 0.8363547D-06 0.8699011D-06 1.0000000 2.1861690 energy initial v,j state = -4.872088 potential energy = -5.018461 rotational energy = 0.014450 vibrational energy = 0.131923 rovibrational energy = 0.146373 expectation value r = 1.461406 ******************************************************************************** INFO FROM SETTING UP THE DIFFRACTION BASIS ******************************************************************************** 400 diffraction channels in basis (ndftow) * Number of diffraction states analysed, ndifa = 271 * Highest diffraction order, maxord = 19 * Largest number of diffraction states that belong to the same diffraction order, maxnum = 54 ******************************************************************************** INFO FROM SETTING UP THE ROTATION BASIS ******************************************************************************** 351 rotation channels in basis (nrotw) * number of rotational states analysed, nana = 36 * initial rotational state in basis, ichn = 170 ******************************************************************************** INFO FROM SETTING UP THE ROTATION-DIFFRACTION BASIS ******************************************************************************** ***** rotation-diffraction channels in basis (nstatw) * Number of rotation-diffraction analysed, nstata = 9756 * Index of initial rot-dif channel in basis, inchna = 4337 ******************************************************************************** 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 1.46140643 0.10000000E+01 0.50000000E+02 0.99999991 17.27377086 1.46141387 0.99999991E+00 0.10000000E+03 0.99999982 17.14754172 1.46142081 0.99999980E+00 0.15000000E+03 0.99999973 17.02131258 1.46142173 0.99999956E+00 0.20000000E+03 0.99999964 16.89508344 1.46142130 0.99999823E+00 0.25000000E+03 0.99999955 16.76885430 1.46141912 0.99998945E+00 0.30000000E+03 0.99999947 16.64262516 1.46141191 0.99993883E+00 0.35000000E+03 0.99999938 16.51639602 1.46140686 0.99969668E+00 0.40000000E+03 0.99999929 16.39016687 1.46141584 0.99874726E+00 0.45000000E+03 0.99999920 16.26393773 1.46142220 0.99569603E+00 0.50000000E+03 0.99999911 16.13770858 1.46142174 0.98760644E+00 0.55000000E+03 0.99999902 16.01147941 1.46142055 0.96972174E+00 0.60000000E+03 0.99999893 15.88525016 1.46141741 0.93629529E+00 0.65000000E+03 0.99999884 15.75902072 1.46141044 0.88265904E+00 0.70000000E+03 0.99999875 15.63279086 1.46140783 0.80756182E+00 0.75000000E+03 0.99999866 15.50656013 1.46141781 0.71431777E+00 0.80000000E+03 0.99999857 15.38032789 1.46142351 0.61002929E+00 0.85000000E+03 0.99999848 15.25409318 1.46142124 0.50340920E+00 0.90000000E+03 0.99999839 15.12785481 1.46141952 0.40241880E+00 0.95000000E+03 0.99999831 15.00161134 1.46141571 0.31270883E+00 0.10000000E+04 0.99999822 14.87536121 1.46140943 0.23716140E+00 0.10500000E+04 0.99999813 14.74910281 1.46140927 0.17627104E+00 0.11000000E+04 0.99999804 14.62283452 1.46141985 0.12890981E+00 0.11500000E+04 0.99999795 14.49655481 1.46142441 0.93104601E-01 0.12000000E+04 0.99999786 14.37026220 1.46142032 0.66633254E-01 0.12500000E+04 0.99999777 14.24395529 1.46141868 0.47394623E-01 0.13000000E+04 0.99999768 14.11763271 1.46141453 0.33589080E-01 0.13500000E+04 0.99999759 13.99129307 1.46140984 0.23771080E-01 0.14000000E+04 0.99999750 13.86493493 1.46141292 0.16829971E-01 0.14500000E+04 0.99999741 13.73855670 1.46142511 0.11939045E-01 0.15000000E+04 0.99999732 13.61215664 1.46143033 0.84968435E-02 0.15500000E+04 0.99999723 13.48573273 1.46142813 0.60728759E-02 0.16000000E+04 0.99999714 13.35928268 1.46143130 0.43625259E-02 0.16500000E+04 0.99999706 13.23280386 1.46143330 0.31518846E-02 0.17000000E+04 0.99999697 13.10629326 1.46143852 0.22914391E-02 0.17500000E+04 0.99999688 12.97974751 1.46145384 0.16769283E-02 0.18000000E+04 0.99999679 12.85316282 1.46147803 0.12356778E-02 0.18500000E+04 0.99999670 12.72653504 1.46149579 0.91697794E-03 0.19000000E+04 0.99999661 12.59985967 1.46150883 0.68536518E-03 0.19500000E+04 0.99999652 12.47313190 1.46153020 0.51595887E-03 0.20000000E+04 0.99999643 12.34634664 1.46155208 0.39123381E-03 0.20500000E+04 0.99999634 12.21949861 1.46157947 0.29879068E-03 0.21000000E+04 0.99999625 12.09258232 1.46161773 0.22981212E-03 0.21500000E+04 0.99999616 11.96559215 1.46166281 0.17799539E-03 0.22000000E+04 0.99999607 11.83852235 1.46169992 0.13880995E-03 0.22500000E+04 0.99999598 11.71136708 1.46173319 0.10898020E-03 0.23000000E+04 0.99999590 11.58412043 1.46177513 0.86124562E-04 0.23500000E+04 0.99999581 11.45677640 1.46181714 0.68499981E-04 0.24000000E+04 0.99999572 11.32932893 1.46186405 0.54823614E-04 0.24500000E+04 0.99999563 11.20177188 1.46192090 0.44145466E-04 0.25000000E+04 0.99999554 11.07409910 1.46198044 0.35757831E-04 0.25500000E+04 0.99999545 10.94630438 1.46203024 0.29130413E-04 0.26000000E+04 0.99999536 10.81838153 1.46207717 0.23863570E-04 0.26500000E+04 0.99999527 10.69032440 1.46213266 0.19654174E-04 0.27000000E+04 0.99999518 10.56212695 1.46218822 0.16271930E-04 0.27500000E+04 0.99999509 10.43378334 1.46224853 0.13539702E-04 0.28000000E+04 0.99999500 10.30528800 1.46231878 0.11321225E-04 0.28500000E+04 0.99999491 10.17663578 1.46238868 0.95109405E-05 0.29000000E+04 0.99999482 10.04782210 1.46244980 0.80266325E-05 0.29500000E+04 0.99999473 9.91884313 1.46251054 0.68037215E-05 0.30000000E+04 0.99999464 9.78969596 1.46258190 0.57920232E-05 0.30500000E+04 0.99999455 9.66037892 1.46265581 0.49512508E-05 0.31000000E+04 0.99999446 9.53089178 1.46273660 0.42495587E-05 0.31500000E+04 0.99999437 9.40123611 1.46283016 0.36615146E-05 0.32000000E+04 0.99999428 9.27141561 1.46292451 0.31667341E-05 0.32500000E+04 0.99999419 9.14143651 1.46301612 0.27488111E-05 0.33000000E+04 0.99999410 9.01130802 1.46311493 0.23944700E-05 0.33500000E+04 0.99999401 8.88104280 1.46323310 0.20929080E-05 0.34000000E+04 0.99999391 8.75065745 1.46336323 0.18353060E-05 0.34500000E+04 0.99999382 8.62017312 1.46351115 0.16144640E-05 0.35000000E+04 0.99999373 8.48961608 1.46368486 0.14245058E-05 0.35500000E+04 0.99999363 8.35901835 1.46387301 0.12603810E-05 0.36000000E+04 0.99999354 8.22841839 1.46407807 0.11185734E-05 0.36500000E+04 0.99999344 8.09786173 1.46431372 0.99548264E-06 0.37000000E+04 0.99999334 7.96740168 1.46459408 0.88828896E-06 0.37500000E+04 0.99999325 7.83709996 1.46491433 0.79464192E-06 0.38000000E+04 0.99999315 7.70702737 1.46528356 0.71260174E-06 0.38500000E+04 0.99999305 7.57726434 1.46571223 0.64056318E-06 0.39000000E+04 0.99999295 7.44790146 1.46619239 0.57717370E-06 0.39500000E+04 0.99999284 7.31903988 1.46673135 0.52106676E-06 0.40000000E+04 0.99999274 7.19079160 1.46734610 0.47165824E-06 0.40500000E+04 0.99999263 7.06327963 1.46804994 0.42787202E-06 0.41000000E+04 0.99999252 6.93663799 1.46883962 0.38896045E-06 0.41500000E+04 0.99999241 6.81101155 1.46972154 0.35427321E-06 0.42000000E+04 0.99999229 6.68655566 1.47070303 0.32325673E-06 0.42500000E+04 0.99999216 6.56343567 1.47177336 0.29546443E-06 0.43000000E+04 0.99999202 6.44182620 1.47293300 0.27055106E-06 0.43500000E+04 0.99999187 6.32191034 1.47419120 0.24804134E-06 0.44000000E+04 0.99999170 6.20387858 1.47554755 0.22806066E-06 0.44500000E+04 0.99999150 6.08792770 1.47698816 0.21011979E-06 0.45000000E+04 0.99999126 5.97425951 1.47850282 0.19393186E-06 0.45500000E+04 0.99999098 5.86307944 1.48008348 0.17924776E-06 0.46000000E+04 0.99999064 5.75459522 1.48170580 0.16587939E-06 0.46500000E+04 0.99999023 5.64901538 1.48335419 0.15369239E-06 0.47000000E+04 0.99998973 5.54654775 1.48502230 0.14258231E-06 0.47500000E+04 0.99998914 5.44739802 1.48669418 0.13245615E-06 0.48000000E+04 0.99998843 5.35176823 1.48834710 0.12322866E-06 0.48500000E+04 0.99998759 5.25985530 1.48996159 0.11482519E-06 0.49000000E+04 0.99998661 5.17184970 1.49152429 0.10717826E-06 0.49500000E+04 0.99998548 5.08793411 1.49301306 0.10001148E-06 0.50000000E+04 0.99998420 5.00828224 1.49441438 0.93662417E-07 0.50500000E+04 0.99998277 4.93305773 1.49572306 0.87838664E-07 0.51000000E+04 0.99998120 4.86241331 1.49692590 0.82460186E-07 0.51500000E+04 0.99997949 4.79649003 1.49800409 0.77465910E-07 0.52000000E+04 0.99997768 4.73541679 1.49894024 0.72818711E-07 0.52500000E+04 0.99997579 4.67930982 1.49972311 0.68494682E-07 0.53000000E+04 0.99997385 4.62827239 1.50034074 0.64474822E-07 0.53500000E+04 0.99997189 4.58239437 1.50079323 0.60741367E-07 0.54000000E+04 0.99996994 4.54175178 1.50109361 0.57273296E-07 0.54500000E+04 0.99996803 4.50640639 1.50125396 0.54061063E-07 0.55000000E+04 0.99996620 4.47640536 1.50128210 0.51089555E-07 0.55500000E+04 0.99996446 4.45178111 1.50118165 0.48147079E-07 0.56000000E+04 0.99996283 4.43255152 1.50095177 0.45607555E-07 0.56500000E+04 0.99996133 4.41872025 1.50058611 0.43244788E-07 0.57000000E+04 0.99995995 4.41027729 1.50008495 0.41026909E-07 0.57500000E+04 0.99995870 4.40719941 1.49946165 0.38992980E-07 0.58000000E+04 0.99995757 4.40945060 1.49873596 0.37076050E-07 0.58500000E+04 0.99995655 4.41698240 1.49793009 0.35244104E-07 0.59000000E+04 0.99995564 4.42973429 1.49706347 0.33629901E-07 0.59500000E+04 0.99995483 4.44763413 1.49614650 0.32109452E-07 0.60000000E+04 0.99995409 4.47059879 1.49517878 0.30561862E-07 0.60500000E+04 0.99995343 4.49853496 1.49415793 0.29166838E-07 0.61000000E+04 0.99995283 4.53134002 1.49308870 0.27865888E-07 0.61500000E+04 0.99995229 4.56890282 1.49198343 0.26561737E-07 0.62000000E+04 0.99995179 4.61110455 1.49086090 0.25175320E-07 0.62500000E+04 0.99995132 4.65781937 1.48974043 0.23973254E-07 0.63000000E+04 0.99995089 4.70891517 1.48863346 0.22989982E-07 0.63500000E+04 0.99995050 4.76425430 1.48754052 0.22143387E-07 0.64000000E+04 0.99995012 4.82369439 1.48645696 0.20837521E-07 0.64500000E+04 0.99994977 4.88708922 1.48538127 0.19888369E-07 0.65000000E+04 0.99994944 4.95428964 1.48431836 0.19993097E-07 0.65500000E+04 0.99994913 5.02514434 1.48327981 0.19388716E-07 0.66000000E+04 0.99994883 5.09950064 1.48227840 0.17648113E-07 0.66500000E+04 0.99994855 5.17720520 1.48132067 0.17165677E-07 0.67000000E+04 0.99994828 5.25810459 1.48040409 0.18296367E-07 ==> ZAnalysis on specular channel fixed at Z = 0.16700000E+02 0.67500000E+04 0.99994802 5.34204600 1.47952125 0.19305298E-07 0.68000000E+04 0.99994777 5.42887780 1.47866709 0.17962923E-07 0.68500000E+04 0.99994753 5.51845017 1.47784291 0.16516573E-07 0.69000000E+04 0.99994730 5.61061561 1.47705590 0.23280388E-07 0.69500000E+04 0.99994707 5.70522946 1.47631361 0.42234910E-07 0.70000000E+04 0.99994683 5.80215026 1.47561782 0.64155748E-07 0.70500000E+04 0.99994658 5.90124014 1.47496276 0.94759956E-07 0.71000000E+04 0.99994631 6.00236508 1.47433933 0.17915385E-06 0.71500000E+04 0.99994601 6.10539523 1.47374173 0.35523413E-06 0.72000000E+04 0.99994566 6.21020513 1.47317099 0.61366917E-06 0.72500000E+04 0.99994524 6.31667391 1.47263316 0.97332619E-06 0.73000000E+04 0.99994473 6.42468543 1.47213320 0.15554177E-05 0.73500000E+04 0.99994410 6.53412840 1.47167015 0.24879741E-05 0.74000000E+04 0.99994330 6.64489646 1.47123649 0.37876248E-05 0.74500000E+04 0.99994230 6.75688817 1.47082292 0.54662825E-05 0.75000000E+04 0.99994105 6.87000709 1.47042498 0.77154320E-05 0.75500000E+04 0.99993950 6.98416166 1.47004534 0.10815939E-04 0.76000000E+04 0.99993757 7.09926521 1.46969048 0.14882609E-04 0.76500000E+04 0.99993517 7.21523577 1.46936425 0.19909944E-04 0.77000000E+04 0.99993221 7.33199597 1.46906412 0.26121457E-04 0.77500000E+04 0.99992852 7.44947273 1.46878180 0.34066968E-04 0.78000000E+04 0.99992389 7.56759701 1.46850881 0.44268136E-04 0.78500000E+04 0.99991801 7.68630342 1.46824286 0.56977255E-04 0.79000000E+04 0.99991043 7.80552974 1.46798875 0.72491075E-04 0.79500000E+04 0.99990052 7.92521642 1.46775350 0.91570786E-04 0.80000000E+04 0.99988742 8.04530606 1.46754005 0.11524350E-03 0.80500000E+04 0.99986998 8.16574277 1.46734447 0.14414091E-03 0.81000000E+04 0.99984666 8.28647164 1.46715812 0.17821328E-03 0.81500000E+04 0.99981553 8.40743816 1.46697375 0.21709558E-03 0.82000000E+04 0.99977415 8.52858769 1.46679142 0.26041778E-03 0.82500000E+04 0.99971954 8.64986501 1.46661768 0.30744779E-03 0.83000000E+04 0.99964809 8.77121384 1.46645962 0.35642266E-03 0.83500000E+04 0.99955554 8.89257651 1.46631880 0.40443059E-03 0.84000000E+04 0.99943686 9.01389354 1.46618987 0.44804626E-03 0.84500000E+04 0.99928624 9.13510330 1.46606410 0.48406830E-03 0.85000000E+04 0.99909695 9.25614171 1.46593574 0.50982332E-03 0.85500000E+04 0.99886134 9.37694187 1.46580705 0.52321591E-03 0.86000000E+04 0.99857073 9.49743382 1.46568587 0.52302206E-03 0.86500000E+04 0.99821533 9.61754430 1.46557873 0.50948936E-03 0.87000000E+04 0.99778423 9.73719668 1.46548551 0.48481395E-03 0.87500000E+04 0.99726533 9.85631102 1.46539953 0.45313510E-03 0.88000000E+04 0.99664540 9.97480448 1.46531229 0.42019920E-03 0.88500000E+04 0.99591015 10.09259189 1.46521971 0.39301474E-03 0.89000000E+04 0.99504431 10.20958671 1.46512608 0.37960006E-03 0.89500000E+04 0.99403188 10.32570231 1.46503999 0.38868596E-03 0.90000000E+04 0.99285633 10.44085334 1.46496679 0.42925756E-03 0.90500000E+04 0.99150090 10.55495735 1.46490452 0.51011869E-03 0.91000000E+04 0.98994884 10.66793625 1.46484546 0.63971324E-03 0.91500000E+04 0.98818375 10.77971772 1.46478174 0.82623030E-03 0.92000000E+04 0.98618979 10.89023629 1.46471132 0.10778459E-02 0.92500000E+04 0.98395189 10.99943411 1.46464043 0.14028943E-02 0.93000000E+04 0.98145595 11.10726146 1.46457803 0.18097560E-02 0.93500000E+04 0.97868895 11.21367684 1.46452793 0.23064169E-02 0.94000000E+04 0.97563901 11.31864692 1.46448619 0.28998509E-02 0.94500000E+04 0.97229551 11.42214625 1.46444398 0.35955424E-02 0.95000000E+04 0.96864906 11.52415699 1.46439394 0.43973447E-02 0.95500000E+04 0.96469163 11.62466857 1.46433584 0.53076213E-02 0.96000000E+04 0.96041652 11.72367740 1.46427785 0.63275533E-02 0.96500000E+04 0.95581844 11.82118663 1.46422957 0.74574614E-02 0.97000000E+04 0.95089352 11.91720598 1.46419399 0.86968542E-02 0.97500000E+04 0.94563935 12.01175154 1.46416593 0.10044154E-01 0.98000000E+04 0.94005498 12.10484558 1.46413555 0.11496346E-01 0.98500000E+04 0.93414086 12.19651624 1.46409509 0.13048840E-01 0.99000000E+04 0.92789886 12.28679725 1.46404471 0.14695639E-01 0.99500000E+04 0.92133211 12.37572744 1.46399328 0.16429719E-01 0.10000000E+05 0.91444497 12.46335028 1.46395094 0.18243473E-01 0.10050000E+05 0.90724293 12.54971342 1.46392102 0.20129141E-01 0.10100000E+05 0.89973251 12.63486811 1.46389887 0.22078865E-01 0.10150000E+05 0.89192119 12.71886876 1.46387476 0.24084427E-01 0.10200000E+05 0.88381737 12.80177254 1.46384041 0.26136871E-01 0.10250000E+05 0.87543035 12.88363899 1.46379530 0.28226280E-01 0.10300000E+05 0.86677024 12.96452967 1.46374760 0.30341765E-01 0.10350000E+05 0.85784798 13.04450783 1.46370702 0.32471722E-01 0.10400000E+05 0.84867528 13.12363812 1.46367725 0.34604276E-01 0.10450000E+05 0.83926459 13.20198618 1.46365474 0.36727815E-01 0.10500000E+05 0.82962903 13.27961835 1.46363070 0.38831279E-01 0.10550000E+05 0.81978233 13.35660121 1.46359700 0.40904206E-01 0.10600000E+05 0.80973877 13.43300125 1.46355302 0.42936661E-01 0.10650000E+05 0.79951311 13.50888442 1.46350639 0.44919013E-01 0.10700000E+05 0.78912047 13.58431576 1.46346605 0.46841814E-01 0.10750000E+05 0.77857629 13.65935896 1.46343525 0.48695906E-01 0.10800000E+05 0.76789622 13.73407592 1.46341061 0.50472670E-01 0.10850000E+05 0.75709602 13.80852633 1.46338367 0.52164237E-01 0.10900000E+05 0.74619147 13.88276725 1.46334679 0.53763536E-01 0.10950000E+05 0.73519833 13.95685261 1.46330039 0.55264279E-01 0.11000000E+05 0.72413218 14.03083287 1.46325253 0.56660956E-01 0.11050000E+05 0.71300840 14.10475461 1.46321143 0.57948888E-01 0.11100000E+05 0.70184208 14.17866017 1.46317938 0.59124458E-01 0.11150000E+05 0.69064795 14.25258741 1.46315256 0.60185358E-01 0.11200000E+05 0.67944032 14.32656938 1.46312273 0.61130520E-01 0.11250000E+05 0.66823301 14.40063419 1.46308321 0.61959811E-01 0.11300000E+05 0.65703929 14.47480477 1.46303571 0.62673627E-01 0.11350000E+05 0.64587186 14.54909877 1.46298797 0.63272697E-01 0.11400000E+05 0.63474277 14.62352842 1.46294633 0.63758065E-01 0.11450000E+05 0.62366340 14.69810052 1.46291191 0.64131208E-01 0.11500000E+05 0.61264443 14.77281634 1.46288157 0.64394317E-01 0.11550000E+05 0.60169580 14.84767171 1.46284894 0.64550421E-01 0.11600000E+05 0.59082672 14.92265702 1.46280954 0.64603273E-01 0.11650000E+05 0.58004564 14.99775733 1.46276586 0.64557117E-01 0.11700000E+05 0.56936025 15.07295249 1.46272329 0.64416469E-01 0.11750000E+05 0.55877747 15.14821728 1.46268431 0.64186041E-01 0.11800000E+05 0.54830348 15.22352165 1.46264837 0.63870808E-01 0.11850000E+05 0.53794370 15.29883090 1.46261375 0.63476059E-01 0.11900000E+05 0.52770284 15.37410603 1.46257748 0.63007313E-01 0.11950000E+05 0.51758491 15.44930402 1.46253895 0.62470065E-01 0.12000000E+05 0.50759326 15.52437824 1.46250210 0.61869505E-01 0.12050000E+05 0.49773061 15.59927888 1.46246933 0.61210463E-01 0.12100000E+05 0.48799909 15.67395337 1.46243813 0.60497593E-01 0.12150000E+05 0.47840030 15.74834686 1.46240505 0.59735567E-01 0.12200000E+05 0.46893530 15.82240278 1.46236870 0.58929101E-01 0.12250000E+05 0.45960473 15.89606328 1.46232929 0.58082811E-01 0.12300000E+05 0.45040881 15.96926977 1.46229096 0.57201012E-01 0.12350000E+05 0.44134736 16.04196345 1.46226029 0.56287580E-01 0.12400000E+05 0.43241991 16.11408574 1.46223772 0.55346019E-01 0.12450000E+05 0.42362568 16.18557880 1.46221658 0.54379641E-01 0.12500000E+05 0.41496365 16.25638596 1.46219059 0.53391696E-01 0.12550000E+05 0.40643259 16.32645212 1.46215748 0.52385380E-01 0.12600000E+05 0.39803111 16.39572423 1.46211887 0.51363748E-01 0.12650000E+05 0.38975767 16.46415160 1.46208215 0.50329590E-01 0.12700000E+05 0.38161066 16.53168632 1.46205590 0.49285359E-01 0.12750000E+05 0.37358836 16.59828350 1.46203984 0.48233247E-01 0.12800000E+05 0.36568905 16.66390158 1.46202603 0.47175294E-01 0.12850000E+05 0.35791097 16.72850253 1.46200777 0.46113459E-01 0.12900000E+05 0.35025236 16.79205200 1.46198218 0.45049632E-01 0.12950000E+05 0.34271150 16.85451942 1.46195015 0.43985576E-01 0.13000000E+05 0.33528670 16.91587810 1.46191882 0.42922883E-01 0.13050000E+05 0.32797632 16.97610524 1.46189628 0.41862956E-01 0.13100000E+05 0.32077878 17.03518195 1.46188198 0.40807090E-01 0.13150000E+05 0.31369259 17.09309318 1.46187010 0.39756540E-01 0.13200000E+05 0.30671631 17.14982766 1.46185709 0.38712525E-01 0.13250000E+05 0.29984861 17.20537781 1.46184065 0.37676235E-01 0.13300000E+05 0.29308821 17.25973958 1.46181935 0.36648809E-01 0.13350000E+05 0.28643396 17.31291237 1.46179693 0.35631332E-01 0.13400000E+05 0.27988475 17.36489875 1.46177856 0.34624838E-01 0.13450000E+05 0.27343956 17.41570438 1.46176335 0.33630324E-01 0.13500000E+05 0.26709747 17.46533770 1.46174958 0.32648774E-01 0.13550000E+05 0.26085761 17.51380976 1.46173882 0.31681140E-01 0.13600000E+05 0.25471917 17.56113398 1.46172998 0.30728338E-01 0.13650000E+05 0.24868141 17.60732589 1.46171905 0.29791243E-01 0.13700000E+05 0.24274364 17.65240286 1.46170604 0.28870645E-01 0.13750000E+05 0.23690521 17.69638393 1.46169274 0.27967236E-01 0.13800000E+05 0.23116551 17.73928948 1.46167746 0.27081608E-01 0.13850000E+05 0.22552395 17.78114105 1.46166212 0.26214273E-01 0.13900000E+05 0.21997999 17.82196108 1.46165239 0.25365666E-01 0.13950000E+05 0.21453306 17.86177266 1.46164775 0.24536145E-01 0.14000000E+05 0.20918264 17.90059938 1.46164278 0.23725998E-01 0.14050000E+05 0.20392819 17.93846506 1.46163613 0.22935425E-01 0.14100000E+05 0.19876916 17.97539362 1.46162764 0.22164532E-01 0.14150000E+05 0.19370501 18.01140891 1.46161478 0.21413350E-01 0.14200000E+05 0.18873517 18.04653456 1.46160119 0.20681856E-01 0.14250000E+05 0.18385907 18.08079383 1.46159364 0.19969993E-01 0.14300000E+05 0.17907610 18.11420957 1.46159052 0.19277663E-01 0.14350000E+05 0.17438564 18.14680407 1.46158658 0.18604747E-01 0.14400000E+05 0.16978704 18.17859902 1.46158201 0.17951088E-01 0.14450000E+05 0.16527961 18.20961543 1.46157661 0.17316482E-01 0.14500000E+05 0.16086265 18.23987360 1.46156743 0.16700697E-01 0.14550000E+05 0.15653541 18.26939310 1.46155819 0.16103479E-01 0.14600000E+05 0.15229714 18.29819273 1.46155417 0.15524557E-01 0.14650000E+05 0.14814703 18.32629051 1.46155167 0.14963648E-01 0.14700000E+05 0.14408425 18.35370373 1.46154681 0.14420453E-01 0.14750000E+05 0.14010794 18.38044889 1.46154236 0.13894665E-01 0.14800000E+05 0.13621722 18.40654178 1.46153834 0.13385950E-01 0.14850000E+05 0.13241119 18.43199745 1.46153159 0.12893959E-01 0.14900000E+05 0.12868890 18.45683030 1.46152587 0.12418330E-01 0.14950000E+05 0.12504940 18.48105409 1.46152490 0.11958685E-01 0.15000000E+05 0.12149172 18.50468196 1.46152348 0.11514638E-01 0.15050000E+05 0.11801487 18.52772653 1.46151932 0.11085785E-01 0.15100000E+05 0.11461783 18.55019992 1.46151615 0.10671718E-01 0.15150000E+05 0.11129960 18.57211378 1.46151258 0.10272027E-01 0.15200000E+05 0.10805914 18.59347942 1.46150548 0.98863077E-02 0.15250000E+05 0.10489541 18.61430777 1.46150014 0.95141606E-02 0.15300000E+05 0.10180736 18.63460951 1.46150042 0.91551803E-02 0.15350000E+05 0.09879394 18.65439509 1.46150092 0.88089710E-02 0.15400000E+05 0.09585408 18.67367475 1.46150012 0.84751501E-02 0.15450000E+05 0.09298673 18.69245862 1.46150025 0.81533363E-02 0.15500000E+05 0.09019082 18.71075672 1.46149681 0.78431491E-02 0.15550000E+05 0.08746525 18.72857902 1.46148724 0.75442222E-02 0.15600000E+05 0.08480897 18.74593544 1.46147995 0.72562088E-02 0.15650000E+05 0.08222088 18.76283588 1.46148007 0.69787683E-02 0.15700000E+05 0.07969990 18.77929026 1.46148247 0.67115598E-02 0.15750000E+05 0.07724493 18.79530848 1.46148582 0.64542546E-02 0.15800000E+05 0.07485487 18.81090047 1.46148975 0.62065400E-02 0.15850000E+05 0.07252861 18.82607617 1.46148647 0.59681076E-02 0.15900000E+05 0.07026506 18.84084551 1.46147482 0.57386427E-02 0.15950000E+05 0.06806308 18.85521839 1.46146607 0.55178348E-02 0.16000000E+05 0.06592156 18.86920470 1.46146558 0.53053949E-02 0.16050000E+05 0.06383938 18.88281428 1.46146839 0.51010458E-02 0.16100000E+05 0.06181540 18.89605686 1.46147392 0.49045015E-02 0.16150000E+05 0.05984847 18.90894211 1.46148012 0.47154719E-02 0.16200000E+05 0.05793748 18.92147955 1.46147738 0.45336901E-02 0.16250000E+05 0.05608126 18.93367856 1.46146624 0.43589160E-02 0.16300000E+05 0.05427867 18.94554838 1.46145872 0.41909058E-02 0.16350000E+05 0.05252857 18.95709802 1.46145808 0.40293980E-02 0.16400000E+05 0.05082981 18.96833633 1.46145932 0.38741377E-02 0.16450000E+05 0.04918125 18.97927192 1.46146379 0.37248989E-02 0.16500000E+05 0.04758174 18.98991318 1.46146956 0.35814681E-02 0.16550000E+05 0.04603015 19.00026827 1.46146720 0.34436177E-02 0.16600000E+05 0.04452534 19.01034512 1.46145921 0.33111122E-02 0.16650000E+05 0.04306619 19.02015139 1.46145597 0.31837390E-02 0.16700000E+05 0.04165158 19.02969454 1.46145649 0.30613181E-02 0.16750000E+05 0.04028040 19.03898174 1.46145550 0.29436765E-02 0.16800000E+05 0.03895156 19.04801998 1.46145668 0.28306223E-02 0.16850000E+05 0.03766397 19.05681596 1.46145922 0.27219529E-02 0.16900000E+05 0.03641655 19.06537621 1.46145591 0.26174835E-02 0.16950000E+05 0.03520826 19.07370701 1.46145178 0.25170609E-02 0.17000000E+05 0.03403804 19.08181444 1.46145444 0.24205489E-02 0.17050000E+05 0.03290486 19.08970438 1.46145783 0.23278089E-02 0.17100000E+05 0.03180772 19.09738250 1.46145599 0.22386956E-02 0.17150000E+05 0.03074561 19.10485429 1.46145393 0.21530651E-02 0.17200000E+05 0.02971755 19.11212507 1.46145166 0.20707799E-02 0.17250000E+05 0.02872259 19.11919997 1.46144542 0.19917052E-02 0.17300000E+05 0.02775978 19.12608398 1.46144366 0.19157077E-02 0.17350000E+05 0.02682819 19.13278188 1.46145154 0.18426632E-02 0.17400000E+05 0.02592692 19.13929833 1.46145867 0.17724646E-02 0.17450000E+05 0.02505508 19.14563783 1.46145831 0.17050197E-02 0.17500000E+05 0.02421179 19.15180474 1.46145511 0.16402383E-02 0.17550000E+05 0.02339620 19.15780328 1.46144858 0.15780193E-02 0.17600000E+05 0.02260749 19.16363754 1.46143843 0.15182495E-02 0.17650000E+05 0.02184485 19.16931148 1.46143665 0.14608130E-02 0.17700000E+05 0.02110747 19.17482893 1.46144700 0.14056069E-02 0.17750000E+05 0.02039458 19.18019362 1.46145678 0.13525503E-02 0.17800000E+05 0.01970543 19.18540917 1.46145938 0.13015789E-02 0.17850000E+05 0.01903928 19.19047909 1.46145787 0.12526299E-02 0.17900000E+05 0.01839542 19.19540680 1.46144970 0.12056304E-02 0.17950000E+05 0.01777314 19.20019561 1.46143673 0.11604976E-02 0.18000000E+05 0.01717176 19.20484872 1.46143335 0.11171457E-02 0.18050000E+05 0.01659061 19.20936926 1.46144260 0.10754914E-02 0.18100000E+05 0.01602906 19.21376027 1.46145204 0.10354547E-02 0.18150000E+05 0.01548648 19.21802469 1.46145715 0.99696117E-03 0.18200000E+05 0.01496225 19.22216539 1.46145936 0.95994868E-03 0.18250000E+05 0.01445578 19.22618516 1.46145302 0.92437077E-03 0.18300000E+05 0.01396650 19.23008673 1.46144019 0.89019029E-03 0.18350000E+05 0.01349384 19.23387273 1.46143540 0.85736554E-03 0.18400000E+05 0.01303727 19.23754571 1.46144074 0.82583882E-03 0.18450000E+05 0.01259624 19.24110816 1.46144622 0.79553752E-03 0.18500000E+05 0.01217026 19.24456246 1.46145158 0.76638764E-03 0.18550000E+05 0.01175881 19.24791098 1.46145773 0.73833061E-03 0.18600000E+05 0.01136143 19.25115597 1.46145599 0.71132984E-03 0.18650000E+05 0.01097764 19.25429966 1.46144705 0.68536186E-03 0.18700000E+05 0.01060699 19.25734418 1.46144274 0.66040071E-03 0.18750000E+05 0.01024903 19.26029164 1.46144308 0.63640918E-03 0.18800000E+05 0.00990334 19.26314403 1.46144167 0.61334148E-03 0.18850000E+05 0.00956951 19.26590333 1.46144421 0.59115088E-03 0.18900000E+05 0.00924714 19.26857144 1.46145280 0.56979527E-03 0.18950000E+05 0.00893584 19.27115022 1.46145684 0.54924028E-03 0.19000000E+05 0.00863523 19.27364144 1.46145502 0.52946006E-03 0.19050000E+05 0.00834495 19.27604684 1.46145393 0.51043253E-03 0.19100000E+05 0.00806465 19.27836808 1.46144991 0.49212952E-03 0.19150000E+05 0.00779398 19.28060678 1.46144022 0.47451135E-03 0.19200000E+05 0.00753263 19.28276450 1.46143727 0.45753576E-03 0.19250000E+05 0.00728026 19.28484275 1.46144579 0.44117515E-03 0.19300000E+05 0.00703658 19.28684294 1.46145512 0.42542380E-03 0.19350000E+05 0.00680127 19.28876642 1.46146222 0.41028463E-03 0.19400000E+05 0.00657406 19.29061445 1.46146689 0.39574753E-03 0.19450000E+05 0.00635466 19.29238826 1.46146036 0.38178031E-03 0.19500000E+05 0.00614281 19.29408898 1.46144283 0.36833835E-03 0.19550000E+05 0.00593824 19.29571775 1.46143289 0.35538034E-03 0.19600000E+05 0.00574071 19.29727562 1.46143864 0.34287669E-03 0.19650000E+05 0.00554996 19.29876362 1.46145142 0.33081078E-03 0.19700000E+05 0.00536576 19.30018273 1.46146756 0.31917967E-03 0.19750000E+05 0.00518789 19.30153388 1.46147968 0.30799226E-03 0.19800000E+05 0.00501613 19.30281794 1.46147300 0.29725763E-03 0.19850000E+05 0.00485026 19.30403582 1.46144967 0.28696657E-03 0.19900000E+05 0.00469008 19.30518841 1.46143263 0.27708331E-03 0.19950000E+05 0.00453539 19.30627662 1.46143327 0.26755915E-03 0.20000000E+05 0.00438600 19.30730138 1.46144690 0.25835801E-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 -0.013771 1.15636 2 0.1554312 -0.028556 0.59435 3 0.1597487 -0.025428 0.05058 4 0.1640662 -0.008524 -0.48432 5 0.1683837 0.010585 -1.01662 6 0.1727013 0.019981 -1.54576 7 0.1770188 0.014839 -2.06424 8 0.1813363 0.000345 -2.56336 9 0.1856539 -0.012214 -3.04050 10 0.1899714 -0.013775 2.78209 11 0.1942889 -0.004231 2.32866 12 0.1986065 0.007759 1.87585 13 0.2029240 0.012069 1.42523 14 0.2072415 0.005684 0.98535 15 0.2115591 -0.004848 0.56322 16 0.2158766 -0.009576 0.15720 17 0.2201941 -0.004517 -0.24140 18 0.2245117 0.004609 -0.64024 19 0.2288292 0.008261 -1.03841 20 0.2331467 0.002962 -1.42719 21 0.2374643 -0.005073 -1.80016 22 0.2417818 -0.006817 -2.16076 23 0.2460993 -0.000587 -2.51853 24 0.2504169 0.006036 -2.87850 25 0.2547344 0.005185 3.04804 26 0.2590519 -0.001772 2.70412 27 0.2633695 -0.005938 2.37384 28 0.2676870 -0.002144 2.04837 29 0.2720045 0.004366 1.72012 30 0.2763221 0.004845 1.39276 31 0.2806396 -0.001203 1.07655 32 0.2849571 -0.005322 0.77381 33 0.2892746 -0.001867 0.47548 34 0.2935922 0.004007 0.17345 35 0.2979097 0.003756 -0.12770 36 0.3022272 -0.002069 -0.41702 37 0.3065448 -0.004643 -0.69389 38 0.3108623 -0.000166 -0.96927 39 0.3151798 0.004339 -1.24962 40 0.3194974 0.001897 -1.52658 41 0.3238149 -0.003487 -1.78972 42 0.3281324 -0.003194 -2.04364 43 0.3324500 0.002158 -2.30117 44 0.3367675 0.003739 -2.56309 45 0.3410850 -0.000963 -2.81595 46 0.3454026 -0.003999 -3.05454 47 0.3497201 -0.000350 2.99190 48 0.3540376 0.003582 2.74698 49 0.3583552 0.001018 2.50403 50 0.3626727 -0.003460 2.27663 51 0.3669902 -0.002003 2.05732 52 0.3713078 0.002640 1.82956 53 0.3756253 0.002118 1.59695 54 0.3799428 -0.002474 1.37861 55 0.3842604 -0.002699 1.17406 56 0.3885779 0.001720 0.96272 57 0.3928954 0.002517 0.74067 58 0.3972129 -0.001642 0.53044 59 0.4015305 -0.002794 0.33899 60 0.4058480 0.001122 0.14288 61 0.4101655 0.002471 -0.06920 62 0.4144831 -0.001249 -0.27161 63 0.4188006 -0.002708 -0.45002 64 0.4231181 0.000781 -0.63144 65 0.4274357 0.002150 -0.83467 66 0.4317532 -0.001229 -1.02932 67 0.4360707 -0.002487 -1.19363 68 0.4403883 0.000728 -1.36096 69 0.4447058 0.001720 -1.55774 70 0.4490233 -0.001388 -1.74439 71 0.4533409 -0.002060 -1.89177 72 0.4576584 0.000936 -2.04539 73 0.4619759 0.001274 -2.23993 74 0.4662935 -0.001483 -2.41755 75 0.4706110 -0.001350 -2.54277 76 0.4749285 0.001191 -2.68406 77 0.4792461 0.000647 -2.88410 78 0.4835636 -0.001546 -3.04833 79 0.4878811 -0.000624 -3.13993 80 0.4921987 0.001055 3.01121 81 0.4965162 -0.000270 2.78880 82 0.5008337 -0.001460 2.65156 83 0.5051512 -0.000020 2.62293 84 0.5094688 0.000419 2.49124 85 0.5137863 -0.001113 2.18600 86 0.5181038 -0.000891 2.13906 87 0.5224214 0.000411 2.37780 88 0.5267389 -0.000482 2.93820 89 0.5310564 -0.001272 -0.60747 90 0.5353740 0.000252 -1.91418 91 0.5396915 0.000401 -1.97997 92 0.5440090 -0.001360 -1.77880 93 0.5483266 -0.000494 -1.79414 ******************************************************************************** PRINTING SCATTERING AND REACTION PROBABILITIES ******************************************************************************** etrans(icomin)= 0.151114 etrans(icomax)= 0.548327 etrans= 0.150000 $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ total energy = -0.46649455D+01 trans energy = 0.20714286D+00 trans energy in z = 0.20714286D+00 total momentum = 0.74792309D+01 $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ ************************************ rotation-diffraction summed probabilities ************************************ v probability av edif av erot 0 0.9941698E+00 0.4005481E-02 0.1681925E-01 1 0.0000000E+00 0.0000000E+00 0.0000000E+00 ************************************ diffraction summed probabilities ************************************ v irot j m probability 0 13 1 -1 0.6009317E-01 0 17 1 0 0.8414371E+00 0 21 1 1 0.6009317E-01 0 7 3 -3 0.6707512E-05 0 10 3 -2 0.2793959E-03 0 14 3 -1 0.3692413E-02 0 18 3 0 0.2458920E-01 0 22 3 1 0.3692413E-02 0 25 3 2 0.2793959E-03 0 28 3 3 0.6707512E-05 0 3 5 -5 0.6393420E-10 0 5 5 -4 0.1086055E-09 0 8 5 -3 0.8856718E-08 0 11 5 -2 0.8375998E-08 0 15 5 -1 0.1006134E-07 0 19 5 0 0.6085202E-07 0 23 5 1 0.1006134E-07 0 26 5 2 0.8375999E-08 0 29 5 3 0.8856718E-08 0 31 5 4 0.1086055E-09 0 33 5 5 0.6393419E-10 0 1 7 -7 0.0000000E+00 0 2 7 -6 0.0000000E+00 0 4 7 -5 0.0000000E+00 0 6 7 -4 0.0000000E+00 0 9 7 -3 0.0000000E+00 0 12 7 -2 0.0000000E+00 0 16 7 -1 0.0000000E+00 0 20 7 0 0.0000000E+00 0 24 7 1 0.0000000E+00 0 27 7 2 0.0000000E+00 0 30 7 3 0.0000000E+00 0 32 7 4 0.0000000E+00 0 34 7 5 0.0000000E+00 0 35 7 6 0.0000000E+00 0 36 7 7 0.0000000E+00 1 13 1 -1 0.0000000E+00 1 17 1 0 0.0000000E+00 1 21 1 1 0.0000000E+00 1 7 3 -3 0.0000000E+00 1 10 3 -2 0.0000000E+00 1 14 3 -1 0.0000000E+00 1 18 3 0 0.0000000E+00 1 22 3 1 0.0000000E+00 1 25 3 2 0.0000000E+00 1 28 3 3 0.0000000E+00 1 3 5 -5 0.0000000E+00 1 5 5 -4 0.0000000E+00 1 8 5 -3 0.0000000E+00 1 11 5 -2 0.0000000E+00 1 15 5 -1 0.0000000E+00 1 19 5 0 0.0000000E+00 1 23 5 1 0.0000000E+00 1 26 5 2 0.0000000E+00 1 29 5 3 0.0000000E+00 1 31 5 4 0.0000000E+00 1 33 5 5 0.0000000E+00 1 1 7 -7 0.0000000E+00 1 2 7 -6 0.0000000E+00 1 4 7 -5 0.0000000E+00 1 6 7 -4 0.0000000E+00 1 9 7 -3 0.0000000E+00 1 12 7 -2 0.0000000E+00 1 16 7 -1 0.0000000E+00 1 20 7 0 0.0000000E+00 1 24 7 1 0.0000000E+00 1 27 7 2 0.0000000E+00 1 30 7 3 0.0000000E+00 1 32 7 4 0.0000000E+00 1 34 7 5 0.0000000E+00 1 35 7 6 0.0000000E+00 1 36 7 7 0.0000000E+00 ************************************ probabilities as function of diffraction order ************************************ v, j, mj = 0 1 -1 0 0.1134107E-16 1 0.3959296E-01 2 0.1912099E-01 3 0.1359375E-02 4 0.1976471E-04 5 0.8250196E-07 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 1 0 0 0.6302020E+00 1 0.2005910E+00 2 0.1055284E-01 3 0.8737536E-04 4 0.3497084E-05 5 0.3382094E-06 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 1 1 0 0.7019095E-17 1 0.3959296E-01 2 0.1912099E-01 3 0.1359375E-02 4 0.1976471E-04 5 0.8250196E-07 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 3 -3 0 0.6556977E-07 1 0.2666642E-05 2 0.2547057E-05 3 0.1002160E-05 4 0.4260829E-06 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 3 -2 0 0.1109708E-16 1 0.2508654E-03 2 0.2764709E-04 3 0.8180222E-06 4 0.6541461E-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 3 -1 0 0.1841244E-17 1 0.3338268E-02 2 0.3316100E-03 3 0.2122397E-04 4 0.1311272E-05 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 3 0 0 0.1156895E-01 1 0.1218631E-01 2 0.8311065E-03 3 0.2721134E-05 4 0.1103249E-06 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 3 1 0 0.2568342E-17 1 0.3338268E-02 2 0.3316100E-03 3 0.2122397E-04 4 0.1311272E-05 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 3 2 0 0.1092042E-16 1 0.2508654E-03 2 0.2764709E-04 3 0.8180222E-06 4 0.6541461E-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 3 3 0 0.6556982E-07 1 0.2666642E-05 2 0.2547057E-05 3 0.1002160E-05 4 0.4260829E-06 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 5 -5 0 0.3787655E-19 1 0.6393420E-10 2 0.0000000E+00 3 0.0000000E+00 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 5 -4 0 0.1319163E-16 1 0.1086055E-09 2 0.0000000E+00 3 0.0000000E+00 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 5 -3 0 0.1830852E-08 1 0.7025866E-08 2 0.0000000E+00 3 0.0000000E+00 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 5 -2 0 0.3740956E-17 1 0.8375998E-08 2 0.0000000E+00 3 0.0000000E+00 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 5 -1 0 0.5034044E-18 1 0.1006134E-07 2 0.0000000E+00 3 0.0000000E+00 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 5 0 0 0.1236729E-07 1 0.4848472E-07 2 0.0000000E+00 3 0.0000000E+00 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 5 1 0 0.1355284E-17 1 0.1006134E-07 2 0.0000000E+00 3 0.0000000E+00 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 5 2 0 0.6961346E-17 1 0.8375999E-08 2 0.0000000E+00 3 0.0000000E+00 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 5 3 0 0.1830852E-08 1 0.7025866E-08 2 0.0000000E+00 3 0.0000000E+00 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 5 4 0 0.1210642E-16 1 0.1086055E-09 2 0.0000000E+00 3 0.0000000E+00 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 5 5 0 0.1397447E-18 1 0.6393419E-10 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 = 0.9941698 average vibrational energy (ev) = 0.000000 average rotational energy (ev) = 0.016819 average diffraction energy (ev) = 0.004005 the reaction probability = 0.5830224D-02 $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ total energy = -0.46078027D+01 trans energy = 0.26428571D+00 trans energy in z = 0.26428571D+00 total momentum = 0.84480953D+01 $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ ************************************ rotation-diffraction summed probabilities ************************************ v probability av edif av erot 0 0.1005133E+01 0.7420992E-02 0.2201941E-01 1 0.0000000E+00 0.0000000E+00 0.0000000E+00 ************************************ diffraction summed probabilities ************************************ v irot j m probability 0 13 1 -1 0.9777852E-01 0 17 1 0 0.7038760E+00 0 21 1 1 0.9777852E-01 0 7 3 -3 0.2058617E-04 0 10 3 -2 0.1175223E-02 0 14 3 -1 0.1721059E-01 0 18 3 0 0.6882952E-01 0 22 3 1 0.1721059E-01 0 25 3 2 0.1175223E-02 0 28 3 3 0.2058617E-04 0 3 5 -5 0.1267992E-07 0 5 5 -4 0.4847846E-06 0 8 5 -3 0.1985527E-06 0 11 5 -2 0.1540457E-05 0 15 5 -1 0.7957258E-05 0 19 5 0 0.3701223E-04 0 23 5 1 0.7957258E-05 0 26 5 2 0.1540457E-05 0 29 5 3 0.1985527E-06 0 31 5 4 0.4847846E-06 0 33 5 5 0.1267992E-07 0 1 7 -7 0.0000000E+00 0 2 7 -6 0.0000000E+00 0 4 7 -5 0.0000000E+00 0 6 7 -4 0.0000000E+00 0 9 7 -3 0.0000000E+00 0 12 7 -2 0.0000000E+00 0 16 7 -1 0.0000000E+00 0 20 7 0 0.0000000E+00 0 24 7 1 0.0000000E+00 0 27 7 2 0.0000000E+00 0 30 7 3 0.0000000E+00 0 32 7 4 0.0000000E+00 0 34 7 5 0.0000000E+00 0 35 7 6 0.0000000E+00 0 36 7 7 0.0000000E+00 1 13 1 -1 0.0000000E+00 1 17 1 0 0.0000000E+00 1 21 1 1 0.0000000E+00 1 7 3 -3 0.0000000E+00 1 10 3 -2 0.0000000E+00 1 14 3 -1 0.0000000E+00 1 18 3 0 0.0000000E+00 1 22 3 1 0.0000000E+00 1 25 3 2 0.0000000E+00 1 28 3 3 0.0000000E+00 1 3 5 -5 0.0000000E+00 1 5 5 -4 0.0000000E+00 1 8 5 -3 0.0000000E+00 1 11 5 -2 0.0000000E+00 1 15 5 -1 0.0000000E+00 1 19 5 0 0.0000000E+00 1 23 5 1 0.0000000E+00 1 26 5 2 0.0000000E+00 1 29 5 3 0.0000000E+00 1 31 5 4 0.0000000E+00 1 33 5 5 0.0000000E+00 1 1 7 -7 0.0000000E+00 1 2 7 -6 0.0000000E+00 1 4 7 -5 0.0000000E+00 1 6 7 -4 0.0000000E+00 1 9 7 -3 0.0000000E+00 1 12 7 -2 0.0000000E+00 1 16 7 -1 0.0000000E+00 1 20 7 0 0.0000000E+00 1 24 7 1 0.0000000E+00 1 27 7 2 0.0000000E+00 1 30 7 3 0.0000000E+00 1 32 7 4 0.0000000E+00 1 34 7 5 0.0000000E+00 1 35 7 6 0.0000000E+00 1 36 7 7 0.0000000E+00 ************************************ probabilities as function of diffraction order ************************************ v, j, mj = 0 1 -1 0 0.1355196E-16 1 0.3999941E-01 2 0.4910245E-01 3 0.8407051E-02 4 0.2683022E-03 5 0.1293232E-05 6 0.1971767E-07 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 1 0 0 0.4762673E+00 1 0.2062264E+00 2 0.2113029E-01 3 0.2334531E-03 4 0.1825420E-04 5 0.2929501E-06 6 0.2235199E-07 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 1 1 0 0.3673844E-17 1 0.3999941E-01 2 0.4910245E-01 3 0.8407051E-02 4 0.2683022E-03 5 0.1293232E-05 6 0.1971766E-07 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 3 -3 0 0.2422553E-06 1 0.7910231E-05 2 0.1055059E-04 3 0.1399426E-05 4 0.3493373E-06 5 0.1343259E-06 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 3 -2 0 0.1760640E-15 1 0.9571017E-03 2 0.2078896E-03 3 0.9152352E-05 4 0.7430196E-06 5 0.3358585E-06 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 3 -1 0 0.1459139E-16 1 0.1410757E-01 2 0.2946597E-02 3 0.1538791E-03 4 0.2501197E-05 5 0.3767880E-07 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 3 0 0 0.3307247E-01 1 0.3297969E-01 2 0.2753804E-02 3 0.2267523E-04 4 0.6125820E-06 5 0.2687994E-06 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 3 1 0 0.5725063E-17 1 0.1410757E-01 2 0.2946597E-02 3 0.1538791E-03 4 0.2501197E-05 5 0.3767880E-07 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 3 2 0 0.5131570E-16 1 0.9571017E-03 2 0.2078896E-03 3 0.9152352E-05 4 0.7430196E-06 5 0.3358585E-06 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 3 3 0 0.2422570E-06 1 0.7910232E-05 2 0.1055059E-04 3 0.1399426E-05 4 0.3493373E-06 5 0.1343259E-06 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 5 -5 0 0.4348163E-18 1 0.7047170E-08 2 0.5094495E-08 3 0.5382534E-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 5 -4 0 0.1833268E-16 1 0.4180075E-06 2 0.6197842E-07 3 0.4798656E-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 5 -3 0 0.1298390E-07 1 0.3823195E-07 2 0.1227740E-06 3 0.2456277E-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 5 -2 0 0.1379488E-16 1 0.1274674E-05 2 0.2468981E-06 3 0.1888535E-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 5 -1 0 0.2544072E-17 1 0.6267998E-05 2 0.1462677E-05 3 0.2265827E-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 5 0 0 0.1444233E-04 1 0.2041891E-04 2 0.2066076E-05 3 0.8491873E-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 5 1 0 0.4773898E-17 1 0.6267998E-05 2 0.1462677E-05 3 0.2265827E-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 5 2 0 0.1383041E-16 1 0.1274674E-05 2 0.2468981E-06 3 0.1888535E-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 5 3 0 0.1298390E-07 1 0.3823196E-07 2 0.1227740E-06 3 0.2456276E-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 5 4 0 0.1652044E-16 1 0.4180075E-06 2 0.6197842E-07 3 0.4798656E-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 5 5 0 0.1023684E-17 1 0.7047170E-08 2 0.5094495E-08 3 0.5382532E-09 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 sum of the probabilities = 1.0051328 average vibrational energy (ev) = 0.000000 average rotational energy (ev) = 0.022019 average diffraction energy (ev) = 0.007421 the reaction probability = -0.5132810D-02 $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ total energy = -0.45506598D+01 trans energy = 0.32142857D+00 trans energy in z = 0.32142857D+00 total momentum = 0.93167448D+01 $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ ************************************ rotation-diffraction summed probabilities ************************************ v probability av edif av erot 0 0.1000511E+01 0.1302640E-01 0.2988763E-01 1 0.0000000E+00 0.0000000E+00 0.0000000E+00 ************************************ diffraction summed probabilities ************************************ v irot j m probability 0 13 1 -1 0.1221928E+00 0 17 1 0 0.5429520E+00 0 21 1 1 0.1221928E+00 0 7 3 -3 0.8348682E-04 0 10 3 -2 0.3715243E-02 0 14 3 -1 0.4471321E-01 0 18 3 0 0.1150551E+00 0 22 3 1 0.4471321E-01 0 25 3 2 0.3715243E-02 0 28 3 3 0.8348687E-04 0 3 5 -5 0.1179310E-06 0 5 5 -4 0.4235115E-06 0 8 5 -3 0.9695101E-06 0 11 5 -2 0.1685888E-04 0 15 5 -1 0.1872752E-03 0 19 5 0 0.6833353E-03 0 23 5 1 0.1872752E-03 0 26 5 2 0.1685888E-04 0 29 5 3 0.9695104E-06 0 31 5 4 0.4235115E-06 0 33 5 5 0.1179310E-06 0 1 7 -7 0.0000000E+00 0 2 7 -6 0.0000000E+00 0 4 7 -5 0.0000000E+00 0 6 7 -4 0.0000000E+00 0 9 7 -3 0.0000000E+00 0 12 7 -2 0.0000000E+00 0 16 7 -1 0.0000000E+00 0 20 7 0 0.0000000E+00 0 24 7 1 0.0000000E+00 0 27 7 2 0.0000000E+00 0 30 7 3 0.0000000E+00 0 32 7 4 0.0000000E+00 0 34 7 5 0.0000000E+00 0 35 7 6 0.0000000E+00 0 36 7 7 0.0000000E+00 1 13 1 -1 0.0000000E+00 1 17 1 0 0.0000000E+00 1 21 1 1 0.0000000E+00 1 7 3 -3 0.0000000E+00 1 10 3 -2 0.0000000E+00 1 14 3 -1 0.0000000E+00 1 18 3 0 0.0000000E+00 1 22 3 1 0.0000000E+00 1 25 3 2 0.0000000E+00 1 28 3 3 0.0000000E+00 1 3 5 -5 0.0000000E+00 1 5 5 -4 0.0000000E+00 1 8 5 -3 0.0000000E+00 1 11 5 -2 0.0000000E+00 1 15 5 -1 0.0000000E+00 1 19 5 0 0.0000000E+00 1 23 5 1 0.0000000E+00 1 26 5 2 0.0000000E+00 1 29 5 3 0.0000000E+00 1 31 5 4 0.0000000E+00 1 33 5 5 0.0000000E+00 1 1 7 -7 0.0000000E+00 1 2 7 -6 0.0000000E+00 1 4 7 -5 0.0000000E+00 1 6 7 -4 0.0000000E+00 1 9 7 -3 0.0000000E+00 1 12 7 -2 0.0000000E+00 1 16 7 -1 0.0000000E+00 1 20 7 0 0.0000000E+00 1 24 7 1 0.0000000E+00 1 27 7 2 0.0000000E+00 1 30 7 3 0.0000000E+00 1 32 7 4 0.0000000E+00 1 34 7 5 0.0000000E+00 1 35 7 6 0.0000000E+00 1 36 7 7 0.0000000E+00 ************************************ probabilities as function of diffraction order ************************************ v, j, mj = 0 1 -1 0 0.6458001E-16 1 0.1676311E-01 2 0.7092271E-01 3 0.3201021E-01 4 0.2465283E-02 5 0.3133331E-04 6 0.1592244E-06 7 0.5167910E-09 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 1 0 0 0.3145681E+00 1 0.1971873E+00 2 0.3047255E-01 3 0.6553736E-03 4 0.6660848E-04 5 0.1976855E-05 6 0.9431426E-07 7 0.8033210E-08 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 1 1 0 0.2632801E-15 1 0.1676311E-01 2 0.7092271E-01 3 0.3201021E-01 4 0.2465283E-02 5 0.3133331E-04 6 0.1592244E-06 7 0.5167907E-09 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 3 -3 0 0.4466134E-06 1 0.2746463E-04 2 0.5203203E-04 3 0.2535167E-05 4 0.5769052E-06 5 0.4225338E-06 6 0.8938371E-08 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 3 -2 0 0.8832011E-15 1 0.2800945E-02 2 0.8229728E-03 3 0.8653650E-04 4 0.4353737E-05 5 0.3965148E-06 6 0.3907902E-07 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 3 -1 0 0.6206593E-16 1 0.3243106E-01 2 0.1088628E-01 3 0.1337012E-02 4 0.5825649E-04 5 0.5878331E-06 6 0.1824367E-07 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 3 0 0 0.6054995E-01 1 0.5033402E-01 2 0.4146042E-02 3 0.2194432E-04 4 0.2481536E-05 5 0.6811181E-06 6 0.4835490E-08 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 3 1 0 0.7918763E-16 1 0.3243106E-01 2 0.1088628E-01 3 0.1337012E-02 4 0.5825649E-04 5 0.5878330E-06 6 0.1824367E-07 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 3 2 0 0.5348849E-15 1 0.2800945E-02 2 0.8229729E-03 3 0.8653651E-04 4 0.4353737E-05 5 0.3965148E-06 6 0.3907900E-07 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 3 3 0 0.4466182E-06 1 0.2746465E-04 2 0.5203205E-04 3 0.2535179E-05 4 0.5769048E-06 5 0.4225339E-06 6 0.8938369E-08 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 5 -5 0 0.1441860E-17 1 0.8658503E-08 2 0.4635493E-07 3 0.3687886E-07 4 0.2603870E-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 5 -4 0 0.2277684E-16 1 0.3352414E-08 2 0.3131019E-06 3 0.9908405E-07 4 0.7973122E-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 5 -3 0 0.4062851E-08 1 0.2999850E-06 2 0.5356460E-06 3 0.9225782E-07 4 0.3755835E-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 5 -2 0 0.2831045E-17 1 0.9811042E-05 2 0.6116846E-05 3 0.8714471E-06 4 0.5954435E-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 5 -1 0 0.3650838E-17 1 0.1475107E-03 2 0.3715521E-04 3 0.2437722E-05 4 0.1715932E-06 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 5 0 0 0.2682104E-03 1 0.3789867E-03 2 0.3539147E-04 3 0.7031347E-06 4 0.4356951E-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 5 1 0 0.1901340E-17 1 0.1475107E-03 2 0.3715521E-04 3 0.2437722E-05 4 0.1715933E-06 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 5 2 0 0.1012240E-16 1 0.9811040E-05 2 0.6116846E-05 3 0.8714470E-06 4 0.5954435E-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 5 3 0 0.4062753E-08 1 0.2999853E-06 2 0.5356461E-06 3 0.9225782E-07 4 0.3755834E-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 5 4 0 0.2364733E-16 1 0.3352420E-08 2 0.3131019E-06 3 0.9908407E-07 4 0.7973120E-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 5 5 0 0.1186420E-17 1 0.8658499E-08 2 0.4635492E-07 3 0.3687887E-07 4 0.2603870E-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 = 1.0005112 average vibrational energy (ev) = 0.000000 average rotational energy (ev) = 0.029888 average diffraction energy (ev) = 0.013026 the reaction probability = -0.5112314D-03 $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ total energy = -0.44935169D+01 trans energy = 0.37857143D+00 trans energy in z = 0.37857143D+00 total momentum = 0.10111041D+02 $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ ************************************ rotation-diffraction summed probabilities ************************************ v probability av edif av erot 0 0.1001015E+01 0.1988254E-01 0.3599803E-01 1 0.0000000E+00 0.0000000E+00 0.0000000E+00 ************************************ diffraction summed probabilities ************************************ v irot j m probability 0 13 1 -1 0.1385933E+00 0 17 1 0 0.4352935E+00 0 21 1 1 0.1385933E+00 0 7 3 -3 0.3382193E-03 0 10 3 -2 0.7964753E-02 0 14 3 -1 0.6515198E-01 0 18 3 0 0.1348290E+00 0 22 3 1 0.6515198E-01 0 25 3 2 0.7964753E-02 0 28 3 3 0.3382196E-03 0 3 5 -5 0.1859916E-06 0 5 5 -4 0.5684225E-06 0 8 5 -3 0.7605635E-05 0 11 5 -2 0.1613253E-03 0 15 5 -1 0.1379944E-02 0 19 5 0 0.3697218E-02 0 23 5 1 0.1379944E-02 0 26 5 2 0.1613253E-03 0 29 5 3 0.7605640E-05 0 31 5 4 0.5684228E-06 0 33 5 5 0.1859910E-06 0 1 7 -7 0.2944398E-19 0 2 7 -6 0.1629621E-09 0 4 7 -5 0.2101093E-18 0 6 7 -4 0.3171191E-18 0 9 7 -3 0.8729695E-10 0 12 7 -2 0.1793070E-17 0 16 7 -1 0.6841639E-18 0 20 7 0 0.2022722E-07 0 24 7 1 0.2665431E-18 0 27 7 2 0.1272575E-17 0 30 7 3 0.8729821E-10 0 32 7 4 0.6420749E-18 0 34 7 5 0.8575268E-19 0 35 7 6 0.1629621E-09 0 36 7 7 0.3710458E-19 1 13 1 -1 0.0000000E+00 1 17 1 0 0.0000000E+00 1 21 1 1 0.0000000E+00 1 7 3 -3 0.0000000E+00 1 10 3 -2 0.0000000E+00 1 14 3 -1 0.0000000E+00 1 18 3 0 0.0000000E+00 1 22 3 1 0.0000000E+00 1 25 3 2 0.0000000E+00 1 28 3 3 0.0000000E+00 1 3 5 -5 0.0000000E+00 1 5 5 -4 0.0000000E+00 1 8 5 -3 0.0000000E+00 1 11 5 -2 0.0000000E+00 1 15 5 -1 0.0000000E+00 1 19 5 0 0.0000000E+00 1 23 5 1 0.0000000E+00 1 26 5 2 0.0000000E+00 1 29 5 3 0.0000000E+00 1 31 5 4 0.0000000E+00 1 33 5 5 0.0000000E+00 1 1 7 -7 0.0000000E+00 1 2 7 -6 0.0000000E+00 1 4 7 -5 0.0000000E+00 1 6 7 -4 0.0000000E+00 1 9 7 -3 0.0000000E+00 1 12 7 -2 0.0000000E+00 1 16 7 -1 0.0000000E+00 1 20 7 0 0.0000000E+00 1 24 7 1 0.0000000E+00 1 27 7 2 0.0000000E+00 1 30 7 3 0.0000000E+00 1 32 7 4 0.0000000E+00 1 34 7 5 0.0000000E+00 1 35 7 6 0.0000000E+00 1 36 7 7 0.0000000E+00 ************************************ probabilities as function of diffraction order ************************************ v, j, mj = 0 1 -1 0 0.1650867E-14 1 0.5630116E-02 2 0.5580066E-01 3 0.6459817E-01 4 0.1214828E-01 5 0.4136242E-03 6 0.2392130E-05 7 0.4687465E-07 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 1 0 0 0.1667775E+00 1 0.2324370E+00 2 0.3445301E-01 3 0.1377408E-02 4 0.2345807E-03 5 0.1353591E-04 6 0.3168751E-06 7 0.2463156E-07 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 1 1 0 0.1861164E-14 1 0.5630116E-02 2 0.5580066E-01 3 0.6459817E-01 4 0.1214828E-01 5 0.4136242E-03 6 0.2392130E-05 7 0.4687464E-07 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 3 -3 0 0.6336004E-06 1 0.9375003E-04 2 0.2256898E-03 3 0.1625933E-04 4 0.1556436E-05 5 0.2344697E-06 6 0.9549970E-07 7 0.9897747E-10 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 3 -2 0 0.9531953E-14 1 0.6080540E-02 2 0.1553604E-02 3 0.3062414E-03 4 0.2340113E-04 5 0.8451242E-06 6 0.1206381E-06 7 0.2679075E-09 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 3 -1 0 0.2259465E-15 1 0.4412387E-01 2 0.1590073E-01 3 0.4637587E-02 4 0.4802683E-03 5 0.9451678E-05 6 0.7033614E-07 7 0.5069439E-09 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 3 0 0 0.8028866E-01 1 0.4895886E-01 2 0.5483308E-02 3 0.5164272E-04 4 0.4396715E-04 5 0.2393890E-05 6 0.1216507E-06 7 0.3210280E-09 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 3 1 0 0.7190454E-15 1 0.4412387E-01 2 0.1590073E-01 3 0.4637587E-02 4 0.4802683E-03 5 0.9451678E-05 6 0.7033612E-07 7 0.5069437E-09 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 3 2 0 0.9091539E-14 1 0.6080540E-02 2 0.1553604E-02 3 0.3062414E-03 4 0.2340112E-04 5 0.8451239E-06 6 0.1206381E-06 7 0.2679076E-09 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 3 3 0 0.6335434E-06 1 0.9375009E-04 2 0.2256899E-03 3 0.1625951E-04 4 0.1556443E-05 5 0.2344692E-06 6 0.9549972E-07 7 0.9897734E-10 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 5 -5 0 0.1339351E-16 1 0.9018852E-09 2 0.4994056E-07 3 0.8322437E-07 4 0.4890042E-07 5 0.3024400E-08 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 5 -4 0 0.7090794E-17 1 0.2484744E-06 2 0.1027968E-06 3 0.1377140E-06 4 0.4290234E-07 5 0.3653498E-07 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 5 -3 0 0.3133854E-07 1 0.2979823E-05 2 0.4124847E-05 3 0.2546979E-06 4 0.1747567E-06 5 0.4017171E-07 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 5 -2 0 0.2201886E-15 1 0.9425816E-04 2 0.6311489E-04 3 0.3567764E-05 4 0.3676826E-06 5 0.1680971E-07 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 5 -1 0 0.6096849E-16 1 0.1076347E-02 2 0.2898333E-03 3 0.1336305E-04 4 0.3736029E-06 5 0.2758021E-07 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 5 0 0 0.1501774E-02 1 0.2035157E-02 2 0.1570673E-03 3 0.2770606E-05 4 0.4314401E-06 5 0.1748207E-07 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 5 1 0 0.7350919E-17 1 0.1076347E-02 2 0.2898333E-03 3 0.1336305E-04 4 0.3736027E-06 5 0.2758023E-07 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 5 2 0 0.2179284E-15 1 0.9425814E-04 2 0.6311488E-04 3 0.3567763E-05 4 0.3676823E-06 5 0.1680973E-07 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 5 3 0 0.3134055E-07 1 0.2979824E-05 2 0.4124850E-05 3 0.2546981E-06 4 0.1747567E-06 5 0.4017171E-07 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 5 4 0 0.1042987E-16 1 0.2484747E-06 2 0.1027967E-06 3 0.1377141E-06 4 0.4290234E-07 5 0.3653497E-07 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 5 5 0 0.1090029E-17 1 0.9017617E-09 2 0.4994013E-07 3 0.8322426E-07 4 0.4890045E-07 5 0.3024393E-08 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 7 -7 0 0.2944398E-19 1 0.0000000E+00 2 0.0000000E+00 3 0.0000000E+00 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 7 -6 0 0.1629621E-09 1 0.0000000E+00 2 0.0000000E+00 3 0.0000000E+00 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 7 -5 0 0.2101093E-18 1 0.0000000E+00 2 0.0000000E+00 3 0.0000000E+00 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 7 -4 0 0.3171191E-18 1 0.0000000E+00 2 0.0000000E+00 3 0.0000000E+00 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 7 -3 0 0.8729695E-10 1 0.0000000E+00 2 0.0000000E+00 3 0.0000000E+00 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 7 -2 0 0.1793070E-17 1 0.0000000E+00 2 0.0000000E+00 3 0.0000000E+00 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 7 -1 0 0.6841639E-18 1 0.0000000E+00 2 0.0000000E+00 3 0.0000000E+00 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 7 0 0 0.2022722E-07 1 0.0000000E+00 2 0.0000000E+00 3 0.0000000E+00 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 7 1 0 0.2665431E-18 1 0.0000000E+00 2 0.0000000E+00 3 0.0000000E+00 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 7 2 0 0.1272575E-17 1 0.0000000E+00 2 0.0000000E+00 3 0.0000000E+00 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 7 3 0 0.8729821E-10 1 0.0000000E+00 2 0.0000000E+00 3 0.0000000E+00 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 7 4 0 0.6420749E-18 1 0.0000000E+00 2 0.0000000E+00 3 0.0000000E+00 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 7 5 0 0.8575268E-19 1 0.0000000E+00 2 0.0000000E+00 3 0.0000000E+00 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 7 6 0 0.1629621E-09 1 0.0000000E+00 2 0.0000000E+00 3 0.0000000E+00 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 7 7 0 0.3710458E-19 1 0.0000000E+00 2 0.0000000E+00 3 0.0000000E+00 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 sum of the probabilities = 1.0010154 average vibrational energy (ev) = 0.000000 average rotational energy (ev) = 0.035998 average diffraction energy (ev) = 0.019883 the reaction probability = -0.1015375D-02 $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ total energy = -0.44363741D+01 trans energy = 0.43571429D+00 trans energy in z = 0.43571429D+00 total momentum = 0.10847330D+02 $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ ************************************ rotation-diffraction summed probabilities ************************************ v probability av edif av erot 0 0.1002383E+01 0.2675444E-01 0.3922744E-01 1 0.0000000E+00 0.0000000E+00 0.0000000E+00 ************************************ diffraction summed probabilities ************************************ v irot j m probability 0 13 1 -1 0.1477802E+00 0 17 1 0 0.3966072E+00 0 21 1 1 0.1477802E+00 0 7 3 -3 0.9838222E-03 0 10 3 -2 0.1155566E-01 0 14 3 -1 0.7226692E-01 0 18 3 0 0.1202643E+00 0 22 3 1 0.7226692E-01 0 25 3 2 0.1155566E-01 0 28 3 3 0.9838234E-03 0 3 5 -5 0.7179172E-06 0 5 5 -4 0.2871618E-05 0 8 5 -3 0.5109849E-04 0 11 5 -2 0.8606863E-03 0 15 5 -1 0.4936962E-02 0 19 5 0 0.8632394E-02 0 23 5 1 0.4936962E-02 0 26 5 2 0.8606862E-03 0 29 5 3 0.5109852E-04 0 31 5 4 0.2871632E-05 0 33 5 5 0.7179123E-06 0 1 7 -7 0.2225608E-08 0 2 7 -6 0.1058557E-07 0 4 7 -5 0.1719489E-07 0 6 7 -4 0.1108388E-07 0 9 7 -3 0.5868771E-07 0 12 7 -2 0.1418089E-06 0 16 7 -1 0.2868171E-06 0 20 7 0 0.6988394E-06 0 24 7 1 0.2868172E-06 0 27 7 2 0.1418090E-06 0 30 7 3 0.5868783E-07 0 32 7 4 0.1108385E-07 0 34 7 5 0.1719494E-07 0 35 7 6 0.1058554E-07 0 36 7 7 0.2225608E-08 1 13 1 -1 0.0000000E+00 1 17 1 0 0.0000000E+00 1 21 1 1 0.0000000E+00 1 7 3 -3 0.0000000E+00 1 10 3 -2 0.0000000E+00 1 14 3 -1 0.0000000E+00 1 18 3 0 0.0000000E+00 1 22 3 1 0.0000000E+00 1 25 3 2 0.0000000E+00 1 28 3 3 0.0000000E+00 1 3 5 -5 0.0000000E+00 1 5 5 -4 0.0000000E+00 1 8 5 -3 0.0000000E+00 1 11 5 -2 0.0000000E+00 1 15 5 -1 0.0000000E+00 1 19 5 0 0.0000000E+00 1 23 5 1 0.0000000E+00 1 26 5 2 0.0000000E+00 1 29 5 3 0.0000000E+00 1 31 5 4 0.0000000E+00 1 33 5 5 0.0000000E+00 1 1 7 -7 0.0000000E+00 1 2 7 -6 0.0000000E+00 1 4 7 -5 0.0000000E+00 1 6 7 -4 0.0000000E+00 1 9 7 -3 0.0000000E+00 1 12 7 -2 0.0000000E+00 1 16 7 -1 0.0000000E+00 1 20 7 0 0.0000000E+00 1 24 7 1 0.0000000E+00 1 27 7 2 0.0000000E+00 1 30 7 3 0.0000000E+00 1 32 7 4 0.0000000E+00 1 34 7 5 0.0000000E+00 1 35 7 6 0.0000000E+00 1 36 7 7 0.0000000E+00 ************************************ probabilities as function of diffraction order ************************************ v, j, mj = 0 1 -1 0 0.1447913E-13 1 0.5767571E-02 2 0.3191499E-01 3 0.7581754E-01 4 0.3160103E-01 5 0.2641135E-02 6 0.3766635E-04 7 0.2362681E-06 8 0.1178024E-08 9 0.0000000E+00 v, j, mj = 0 1 0 0 0.6093794E-01 1 0.2871621E+00 2 0.4585365E-01 3 0.1470600E-02 4 0.1126438E-02 5 0.5518118E-04 6 0.1204344E-05 7 0.6777434E-07 8 0.5292242E-08 9 0.0000000E+00 v, j, mj = 0 1 1 0 0.2120048E-14 1 0.5767572E-02 2 0.3191499E-01 3 0.7581754E-01 4 0.3160103E-01 5 0.2641135E-02 6 0.3766635E-04 7 0.2362679E-06 8 0.1178024E-08 9 0.0000000E+00 v, j, mj = 0 3 -3 0 0.7587158E-06 1 0.2551289E-03 2 0.6344190E-03 3 0.8449920E-04 4 0.8526276E-05 5 0.3592215E-06 6 0.1256806E-06 7 0.5284041E-08 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 3 -2 0 0.7576714E-13 1 0.9751955E-02 2 0.1282167E-02 3 0.4438858E-03 4 0.7345921E-04 5 0.4113846E-05 6 0.6769465E-07 7 0.8096649E-08 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 3 -1 0 0.1523961E-14 1 0.4730614E-01 2 0.1528552E-01 3 0.7817206E-02 4 0.1758915E-02 5 0.9797508E-04 6 0.1132517E-05 7 0.3683122E-07 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 3 0 0 0.7833306E-01 1 0.2977007E-01 2 0.1134636E-01 3 0.4696456E-03 4 0.3265497E-03 5 0.1808748E-04 6 0.4771599E-06 7 0.1629501E-07 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 3 1 0 0.7188812E-14 1 0.4730613E-01 2 0.1528552E-01 3 0.7817205E-02 4 0.1758915E-02 5 0.9797509E-04 6 0.1132516E-05 7 0.3683123E-07 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 3 2 0 0.8183357E-13 1 0.9751955E-02 2 0.1282167E-02 3 0.4438860E-03 4 0.7345911E-04 5 0.4113837E-05 6 0.6769461E-07 7 0.8096624E-08 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 3 3 0 0.7585643E-06 1 0.2551289E-03 2 0.6344193E-03 3 0.8450003E-04 4 0.8526458E-05 5 0.3592118E-06 6 0.1256807E-06 7 0.5284033E-08 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 5 -5 0 0.1628926E-15 1 0.2745491E-06 2 0.1680283E-06 3 0.1494405E-06 4 0.8972547E-07 5 0.3226141E-07 6 0.3912364E-08 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 5 -4 0 0.9038843E-16 1 0.4395386E-06 2 0.1958624E-05 3 0.2982076E-06 4 0.8228160E-07 5 0.8883428E-07 6 0.4131985E-08 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 5 -3 0 0.1011477E-06 1 0.1620120E-04 2 0.3277585E-04 3 0.1789155E-05 4 0.1639464E-06 5 0.5618061E-07 6 0.1100446E-07 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 5 -2 0 0.3929034E-14 1 0.5389643E-03 2 0.3064733E-03 3 0.1480104E-04 4 0.2965529E-06 5 0.1426369E-06 6 0.8511048E-08 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 5 -1 0 0.4108109E-15 1 0.4193540E-02 2 0.7138383E-03 3 0.2739173E-04 4 0.2091158E-05 5 0.9555389E-07 6 0.4909238E-08 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 5 0 0 0.4096760E-02 1 0.4332534E-02 2 0.1940300E-03 3 0.8015892E-05 4 0.8987866E-06 5 0.1307059E-06 6 0.2450559E-07 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 5 1 0 0.2046180E-15 1 0.4193540E-02 2 0.7138382E-03 3 0.2739172E-04 4 0.2091158E-05 5 0.9555375E-07 6 0.4909268E-08 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 5 2 0 0.4668532E-14 1 0.5389642E-03 2 0.3064733E-03 3 0.1480104E-04 4 0.2965515E-06 5 0.1426368E-06 6 0.8511054E-08 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 5 3 0 0.1011616E-06 1 0.1620121E-04 2 0.3277586E-04 3 0.1789158E-05 4 0.1639448E-06 5 0.5618074E-07 6 0.1100447E-07 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 5 4 0 0.1359099E-15 1 0.4395520E-06 2 0.1958624E-05 3 0.2982079E-06 4 0.8228152E-07 5 0.8883431E-07 6 0.4131997E-08 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 5 5 0 0.9961622E-16 1 0.2745495E-06 2 0.1680258E-06 3 0.1494375E-06 4 0.8972578E-07 5 0.3226142E-07 6 0.3912366E-08 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 7 -7 0 0.5509314E-17 1 0.6835744E-09 2 0.1432585E-08 3 0.1094487E-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 7 -6 0 0.1467042E-08 1 0.6088351E-08 2 0.2981900E-08 3 0.4827594E-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 7 -5 0 0.6832231E-17 1 0.8226370E-08 2 0.8636697E-08 3 0.3318203E-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 7 -4 0 0.4730636E-16 1 0.1878638E-08 2 0.9007559E-08 3 0.1976838E-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 7 -3 0 0.7456232E-08 1 0.8117753E-08 2 0.4135211E-07 3 0.1761617E-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 7 -2 0 0.1342544E-16 1 0.1789062E-07 2 0.1220011E-06 3 0.1917120E-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 7 -1 0 0.3121832E-17 1 0.8105514E-07 2 0.1931344E-06 3 0.1262753E-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 7 0 0 0.1447950E-06 1 0.4501795E-06 2 0.9443040E-07 3 0.9434514E-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 7 1 0 0.2859023E-18 1 0.8105526E-07 2 0.1931344E-06 3 0.1262754E-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 7 2 0 0.1515158E-16 1 0.1789069E-07 2 0.1220012E-06 3 0.1917124E-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 7 3 0 0.7456332E-08 1 0.8117876E-08 2 0.4135200E-07 3 0.1761623E-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 7 4 0 0.2603196E-16 1 0.1878606E-08 2 0.9007561E-08 3 0.1976839E-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 7 5 0 0.4354822E-17 1 0.8226386E-08 2 0.8636737E-08 3 0.3318211E-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 7 6 0 0.1467043E-08 1 0.6088322E-08 2 0.2981898E-08 3 0.4827587E-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 7 7 0 0.7367088E-17 1 0.6835750E-09 2 0.1432584E-08 3 0.1094488E-09 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 sum of the probabilities = 1.0023834 average vibrational energy (ev) = 0.000000 average rotational energy (ev) = 0.039227 average diffraction energy (ev) = 0.026754 the reaction probability = -0.2383437D-02 $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ total energy = -0.43792312D+01 trans energy = 0.49285714D+00 trans energy in z = 0.49285714D+00 total momentum = 0.11536724D+02 $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ ************************************ rotation-diffraction summed probabilities ************************************ v probability av edif av erot 0 0.9991469E+00 0.3299195E-01 0.4389277E-01 1 0.0000000E+00 0.0000000E+00 0.0000000E+00 ************************************ diffraction summed probabilities ************************************ v irot j m probability 0 13 1 -1 0.1443561E+00 0 17 1 0 0.3731522E+00 0 21 1 1 0.1443561E+00 0 7 3 -3 0.1716585E-02 0 10 3 -2 0.1372374E-01 0 14 3 -1 0.7110104E-01 0 18 3 0 0.1230051E+00 0 22 3 1 0.7110103E-01 0 25 3 2 0.1372374E-01 0 28 3 3 0.1716587E-02 0 3 5 -5 0.2541155E-05 0 5 5 -4 0.1333350E-04 0 8 5 -3 0.2420327E-03 0 11 5 -2 0.2793783E-02 0 15 5 -1 0.1129977E-01 0 19 5 0 0.1246549E-01 0 23 5 1 0.1129977E-01 0 26 5 2 0.2793783E-02 0 29 5 3 0.2420329E-03 0 31 5 4 0.1333359E-04 0 33 5 5 0.2541168E-05 0 1 7 -7 0.1557541E-07 0 2 7 -6 0.3878928E-07 0 4 7 -5 0.2122615E-07 0 6 7 -4 0.3647336E-07 0 9 7 -3 0.1292187E-06 0 12 7 -2 0.7623176E-06 0 16 7 -1 0.5824664E-05 0 20 7 0 0.1274862E-04 0 24 7 1 0.5824662E-05 0 27 7 2 0.7623177E-06 0 30 7 3 0.1292193E-06 0 32 7 4 0.3647342E-07 0 34 7 5 0.2122618E-07 0 35 7 6 0.3878918E-07 0 36 7 7 0.1557541E-07 1 13 1 -1 0.0000000E+00 1 17 1 0 0.0000000E+00 1 21 1 1 0.0000000E+00 1 7 3 -3 0.0000000E+00 1 10 3 -2 0.0000000E+00 1 14 3 -1 0.0000000E+00 1 18 3 0 0.0000000E+00 1 22 3 1 0.0000000E+00 1 25 3 2 0.0000000E+00 1 28 3 3 0.0000000E+00 1 3 5 -5 0.0000000E+00 1 5 5 -4 0.0000000E+00 1 8 5 -3 0.0000000E+00 1 11 5 -2 0.0000000E+00 1 15 5 -1 0.0000000E+00 1 19 5 0 0.0000000E+00 1 23 5 1 0.0000000E+00 1 26 5 2 0.0000000E+00 1 29 5 3 0.0000000E+00 1 31 5 4 0.0000000E+00 1 33 5 5 0.0000000E+00 1 1 7 -7 0.0000000E+00 1 2 7 -6 0.0000000E+00 1 4 7 -5 0.0000000E+00 1 6 7 -4 0.0000000E+00 1 9 7 -3 0.0000000E+00 1 12 7 -2 0.0000000E+00 1 16 7 -1 0.0000000E+00 1 20 7 0 0.0000000E+00 1 24 7 1 0.0000000E+00 1 27 7 2 0.0000000E+00 1 30 7 3 0.0000000E+00 1 32 7 4 0.0000000E+00 1 34 7 5 0.0000000E+00 1 35 7 6 0.0000000E+00 1 36 7 7 0.0000000E+00 ************************************ probabilities as function of diffraction order ************************************ v, j, mj = 0 1 -1 0 0.5194917E-13 1 0.5196647E-02 2 0.1687898E-01 3 0.6430961E-01 4 0.4859907E-01 5 0.9045625E-02 6 0.3242755E-03 7 0.1871586E-05 8 0.1424640E-08 9 0.0000000E+00 v, j, mj = 0 1 0 0 0.7499419E-02 1 0.2921009E+00 2 0.6932733E-01 3 0.6132674E-03 4 0.3293717E-02 5 0.3124345E-03 6 0.4851193E-05 7 0.2678790E-06 8 0.2040168E-07 9 0.0000000E+00 v, j, mj = 0 1 1 0 0.5990630E-14 1 0.5196647E-02 2 0.1687898E-01 3 0.6430960E-01 4 0.4859907E-01 5 0.9045625E-02 6 0.3242754E-03 7 0.1871585E-05 8 0.1424638E-08 9 0.0000000E+00 v, j, mj = 0 3 -3 0 0.1127883E-05 1 0.5034206E-03 2 0.9323638E-03 3 0.2174596E-03 4 0.5657906E-04 5 0.5411110E-05 6 0.1932937E-06 7 0.2896209E-07 8 0.6123655E-09 9 0.0000000E+00 v, j, mj = 0 3 -2 0 0.5715812E-12 1 0.1177488E-01 2 0.1500707E-02 3 0.3084643E-03 4 0.1212480E-03 5 0.1790800E-04 6 0.4970153E-06 7 0.3353639E-07 8 0.2409044E-08 9 0.0000000E+00 v, j, mj = 0 3 -1 0 0.1281880E-13 1 0.3922340E-01 2 0.1809449E-01 3 0.9488001E-02 4 0.3783714E-02 5 0.5000391E-03 6 0.1132637E-04 7 0.6349373E-07 8 0.1116785E-08 9 0.0000000E+00 v, j, mj = 0 3 0 0 0.6198924E-01 1 0.3745528E-01 2 0.2111586E-01 3 0.1123158E-02 4 0.1191518E-02 5 0.1267691E-03 6 0.3160721E-05 7 0.7584763E-07 8 0.4955281E-08 9 0.0000000E+00 v, j, mj = 0 3 1 0 0.5701529E-13 1 0.3922340E-01 2 0.1809449E-01 3 0.9488000E-02 4 0.3783714E-02 5 0.5000391E-03 6 0.1132637E-04 7 0.6349382E-07 8 0.1116794E-08 9 0.0000000E+00 v, j, mj = 0 3 2 0 0.5983341E-12 1 0.1177488E-01 2 0.1500708E-02 3 0.3084642E-03 4 0.1212476E-03 5 0.1790793E-04 6 0.4970149E-06 7 0.3353627E-07 8 0.2409043E-08 9 0.0000000E+00 v, j, mj = 0 3 3 0 0.1127843E-05 1 0.5034203E-03 2 0.9323651E-03 3 0.2174605E-03 4 0.5657943E-04 5 0.5411038E-05 6 0.1932909E-06 7 0.2896216E-07 8 0.6123695E-09 9 0.0000000E+00 v, j, mj = 0 5 -5 0 0.8222558E-15 1 0.1125189E-05 2 0.6438689E-06 3 0.4320113E-06 4 0.2071915E-06 5 0.1160305E-06 6 0.1686359E-07 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 5 -4 0 0.2095578E-15 1 0.5249276E-05 2 0.7490711E-05 3 0.3840343E-06 4 0.1164508E-06 5 0.5696662E-07 6 0.3605765E-07 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 5 -3 0 0.2673483E-06 1 0.7112203E-04 2 0.1642306E-03 3 0.6055684E-05 4 0.2408947E-06 5 0.5284870E-07 6 0.6331452E-07 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 5 -2 0 0.5073681E-13 1 0.1995869E-02 2 0.7769531E-03 3 0.1903651E-04 4 0.1505767E-05 5 0.3818992E-06 6 0.3704034E-07 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 5 -1 0 0.2026879E-14 1 0.1057609E-01 2 0.6859778E-03 3 0.2788958E-04 4 0.9274371E-05 5 0.4751989E-06 6 0.5990995E-07 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 5 0 0 0.7233279E-02 1 0.4768287E-02 2 0.4540415E-03 3 0.2429766E-05 4 0.6791563E-05 5 0.5927713E-06 6 0.7231795E-07 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 5 1 0 0.1329981E-14 1 0.1057609E-01 2 0.6859777E-03 3 0.2788951E-04 4 0.9274359E-05 5 0.4751998E-06 6 0.5991017E-07 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 5 2 0 0.5454425E-13 1 0.1995869E-02 2 0.7769531E-03 3 0.1903652E-04 4 0.1505768E-05 5 0.3818977E-06 6 0.3704029E-07 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 5 3 0 0.2673785E-06 1 0.7112209E-04 2 0.1642307E-03 3 0.6055696E-05 4 0.2408844E-06 5 0.5284897E-07 6 0.6331444E-07 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 5 4 0 0.5350389E-16 1 0.5249346E-05 2 0.7490724E-05 3 0.3840437E-06 4 0.1164514E-06 5 0.5696673E-07 6 0.3605746E-07 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 5 5 0 0.9094851E-15 1 0.1125200E-05 2 0.6438788E-06 3 0.4320006E-06 4 0.2071944E-06 5 0.1160310E-06 6 0.1686348E-07 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 7 -7 0 0.2778375E-17 1 0.2466185E-08 2 0.1109077E-07 3 0.1582320E-08 4 0.4361313E-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 7 -6 0 0.1931794E-09 1 0.2542966E-07 2 0.1220178E-07 3 0.5617928E-09 4 0.4028700E-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 7 -5 0 0.6069699E-18 1 0.3175476E-08 2 0.5786963E-08 3 0.1036029E-07 4 0.1903427E-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 7 -4 0 0.3110295E-16 1 0.7846894E-08 2 0.1416508E-07 3 0.9691711E-08 4 0.4769670E-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 7 -3 0 0.1323426E-08 1 0.3974014E-07 2 0.3899342E-07 3 0.4546772E-07 4 0.3693953E-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 7 -2 0 0.1473752E-16 1 0.4484711E-06 2 0.2493938E-06 3 0.4168525E-07 4 0.2276752E-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 7 -1 0 0.9613758E-17 1 0.4502880E-05 2 0.1083669E-05 3 0.2173978E-06 4 0.2071678E-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 7 0 0 0.3926294E-05 1 0.7971272E-05 2 0.7907085E-06 3 0.3928821E-07 4 0.2105296E-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 7 1 0 0.5083777E-17 1 0.4502878E-05 2 0.1083668E-05 3 0.2173980E-06 4 0.2071681E-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 7 2 0 0.6569297E-17 1 0.4484708E-06 2 0.2493941E-06 3 0.4168518E-07 4 0.2276765E-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 7 3 0 0.1323217E-08 1 0.3974034E-07 2 0.3899410E-07 3 0.4546770E-07 4 0.3693911E-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 7 4 0 0.5060059E-16 1 0.7847056E-08 2 0.1416499E-07 3 0.9691713E-08 4 0.4769653E-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 7 5 0 0.2061072E-17 1 0.3175491E-08 2 0.5786972E-08 3 0.1036029E-07 4 0.1903423E-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 7 6 0 0.1931837E-09 1 0.2542961E-07 2 0.1220173E-07 3 0.5617896E-09 4 0.4028661E-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 7 7 0 0.3108278E-17 1 0.2466173E-08 2 0.1109079E-07 3 0.1582314E-08 4 0.4361312E-09 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 sum of the probabilities = 0.9991469 average vibrational energy (ev) = 0.000000 average rotational energy (ev) = 0.043893 average diffraction energy (ev) = 0.032992 the reaction probability = 0.8530631D-03 etrans(icomin)= 0.151114 etrans(icomax)= 0.548327 etrans= 0.550000 CPU TIMES Total computation 92541.2844 (a) ... Propagating the wavefunction 90625.5593 (b) Setup time 1721.7780 Saving the wave function for rerun 39.8136 Calculating averages 4.3842 Calculating and saving BK-coeffs 11.2781 Asymptotic analysis 2.3410 Saving the flux coefficients 0.0000 Flux analysis 0.0000 ----------------------------------------------------- Sum 92405.1542 (a) ... FFTs along X and Y 4255.2893 Kinetic energy operation along Z 25110.3230 Kinetic energy operation along r 19599.7268 Potential energy multiplication 11237.7379 Legengre transforms 24846.6459 Shifting the wavefunction 1869.0649 Kinetic energy multiplications (xy) 408.0788 Absorbing the wavefunction 480.6198 Projection formalism 15.7059 Operations on specular grid 0.1640 ----------------------------------------------------- Sum 87823.3563 (b) ... Potential initialisation time 0.0000 Potential setup time 1697.4379 FFTs along X 2187.5037 FFTs along Y 2067.7856 Time spent on FGH for asympwf 0.4009 Ending date and time: Thu Jul 18 12:56:25 CEST 2019