Starting date and time: Wed Jul 17 11:14:00 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 111400.850 *** * 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: v0j0mj0-0.15eV-0.55eV * SystemID: CRPlibrary * NewCalc: T * Z degree of freedom: T * R degree of freedom: T * X degree of freedom: T * Y degree of freedom: T * Theta degree of freedom: T * Phi degree of freedom: T * Mass of atom 1 (amu): 0.10078000E+01 * Mass of atom 2 (amu): 0.10078000E+01 * Homo-nuclear molecule: T * Number of points on the scattering grid in Z: 198 * Step size of the scattering Z (bohr): 0.10000000E+00 * Starting point of the scattering in Z (bohr): -0.10000000E+01 * Number of points on the specular grid in Z: 252 * Number of points on the scattering grid in r: 56 * Step size of the scattering r (bohr): 0.15000000E+00 * Starting point of the scattering in r (bohr): 0.80000000E+00 * Specular grid in r is identical to the scattering grid in r. * Number of points on the scattering grid in X: 20 * Number of points on the scattering grid in Y: 20 * Maximum J value in grid representation.: 26 * Maximum Mj value in grid representation.: 26 * The projection operator scheme used: using two grids all the way * Propagation method used: Split operator * Calculation starts at (aut): 0.00000000E+00 * Calculation ends at (aut): 0.20000000E+05 * Time step used in the propagation (aut): 0.20000000E+01 * Number of time steps taken: 10000 * Only performing a fine analysis: F * Also performing a fine analysis: T * Wave function analysed every (aut): 0.50000000E+02 * Averages printed every (aut): 0.50000000E+02 * Initially using a dynamical specular analysis surface: T * Wave function analysed at (bohr): 0.15200000E+02 * Maximum J analysed: determined by the program (see info Analysis) * Maximum V analysed: determined by the program (see info Analysis) * Maximum diffraction order analysed: determined by the program (see info Analysis) * Number of energies that are on-the-fly analysed: 8 * Lowest energy of the initial wave packet: 0.15000000E+00 * Highest energy of the initial wave packet: 0.55000000E+00 * Average position of the initial wave packet: 0.17400000E+02 * Initial rotational quantum number J: 0 * 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: 0 * Mj in: 0 * Maximum J value in grid rep.: 26 * HomeNuclear: T * A general MjIn independant grid will be used ... *** CONTINUING SETUP I *** * Setting up the FFT module ... * Setting up legendre module with JMax + 1 = 27 ... * Setting up the angular grid module with JMax = 26 ... * The nearest size allowed by FFT routines ( 56 ) for phi grid will be used ... * Setting up the angular grid and basis functions... *** THE GRID PARAMETERS *** * Number of phi's : 56 * Delta value in phi coordinate : 0.112199737628207 * Number of theta's : 14 * JMax in basis set : 26 * JMin in basis set : 0 * Delta J in basis set : 2 * Grid has been set up for JIn = 0 , 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 = 0.30994415E-04 secs * Grids are setup! * 5-Mode arrays are allocated! * 4-Mode arrays are allocated! ******************************************************************************** INFO FROM SETTING UP THE INTERACTION POTENTIAL ******************************************************************************** * Setting up the Cu111_B86SRP68-DF2_Z8A_C3v PES... Number of points in Z for which the potential is calculated = 162 Number of points in r for which the potential is calculated = 56 Number of points in x for which the potential is calculated = 20 Number of points in y for which the potential is calculated = 20 Number of points in theta for which the potential is calculated = 14 Number of points in phi for which the potential is calculated = 56 iz = 1 iz = 2 iz = 3 iz = 4 iz = 5 iz = 6 iz = 7 iz = 8 iz = 9 iz = 10 iz = 11 iz = 12 iz = 13 iz = 14 iz = 15 iz = 16 iz = 17 iz = 18 iz = 19 iz = 20 iz = 21 iz = 22 iz = 23 iz = 24 iz = 25 iz = 26 iz = 27 iz = 28 iz = 29 iz = 30 iz = 31 iz = 32 iz = 33 iz = 34 iz = 35 iz = 36 iz = 37 iz = 38 iz = 39 iz = 40 iz = 41 iz = 42 iz = 43 iz = 44 iz = 45 iz = 46 iz = 47 iz = 48 iz = 49 iz = 50 iz = 51 iz = 52 iz = 53 iz = 54 iz = 55 iz = 56 iz = 57 iz = 58 iz = 59 iz = 60 iz = 61 iz = 62 iz = 63 iz = 64 iz = 65 iz = 66 iz = 67 iz = 68 iz = 69 iz = 70 iz = 71 iz = 72 iz = 73 iz = 74 iz = 75 iz = 76 iz = 77 iz = 78 iz = 79 iz = 80 iz = 81 iz = 82 iz = 83 iz = 84 iz = 85 iz = 86 iz = 87 iz = 88 iz = 89 iz = 90 iz = 91 iz = 92 iz = 93 iz = 94 iz = 95 iz = 96 iz = 97 iz = 98 iz = 99 iz = 100 iz = 101 iz = 102 iz = 103 iz = 104 iz = 105 iz = 106 iz = 107 iz = 108 iz = 109 iz = 110 iz = 111 iz = 112 iz = 113 iz = 114 iz = 115 iz = 116 iz = 117 iz = 118 iz = 119 iz = 120 iz = 121 iz = 122 iz = 123 iz = 124 iz = 125 iz = 126 iz = 127 iz = 128 iz = 129 iz = 130 iz = 131 iz = 132 iz = 133 iz = 134 iz = 135 iz = 136 iz = 137 iz = 138 iz = 139 iz = 140 iz = 141 iz = 142 iz = 143 iz = 144 iz = 148 iz = 152 iz = 156 iz = 146 iz = 160 iz = 150 iz = 154 iz = 158 iz = 145 iz = 162 iz = 149 iz = 153 iz = 147 iz = 157 iz = 151 iz = 161 iz = 155 iz = 159 Saving Cu111_B86SRP68-DF2_Z8A_C3v PES into file : ./Cu111_B86SRP68-DF2_Z8A_C3v_162_-1.000_0.100_56_0.800_0.150_20_20_4.864_26_26. pes WARNING in routine SetupThePES in module Potential: vdvr contains more indices than can be represented by a four byte integer. Therefore the result of the inquiry 'SIZE(vdvr)' will be wrong! Program continues with dirty trick fix. Beware! * Imposing a maximum on the potential; vmax (eV) = 0.10000000E+02 Total time setting up the potential = 0.18205955E+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 0.000000 0.1108407D-01 0.6766701D-03 1.0000000 1.4592222 0 1 -4.872088 0.014472 0.1074900D-01 0.6544072D-03 1.0000000 1.4614064 0 2 -4.843277 0.043284 0.1010829D-01 0.6120063D-03 1.0000000 1.4657641 0 3 -4.800385 0.086175 0.9216637D-02 0.5533927D-03 1.0000000 1.4722741 0 4 -4.743793 0.142767 0.8146544D-02 0.4837088D-03 1.0000000 1.4809057 0 5 -4.673990 0.212570 0.6978806D-02 0.4085885D-03 1.0000000 1.4916191 0 6 -4.591560 0.295000 0.5792699D-02 0.3334277D-03 1.0000000 1.5043673 0 7 -4.497167 0.389393 0.4657444D-02 0.2627771D-03 1.0000000 1.5190968 0 8 -4.391538 0.495022 0.3626184D-02 0.1999469D-03 1.0000000 1.5357497 0 9 -4.275447 0.611113 0.2733089D-02 0.1468600D-03 1.0000000 1.5542650 0 10 -4.149699 0.736861 0.1993548D-02 0.1041307D-03 1.0000000 1.5745804 0 11 -4.015115 0.871445 0.1406814D-02 0.7131162D-04 1.0000000 1.5966338 0 12 -3.872520 1.014040 0.9601839D-03 0.4722808D-04 1.0000000 1.6203649 0 13 -3.722731 1.163829 0.6336524D-03 0.3032238D-04 1.0000000 1.6457168 0 14 -3.566546 1.320015 0.4042006D-03 0.1895074D-04 1.0000000 1.6726370 0 15 -3.404739 1.481821 0.2491495D-03 0.1159880D-04 1.0000000 1.7010784 0 16 -3.238056 1.648504 0.1483557D-03 0.7007247D-05 1.0000000 1.7310003 0 17 -3.067207 1.819353 0.8530722D-04 0.4216678D-05 1.0000000 1.7623681 0 18 -2.892866 1.993694 0.4735220D-04 0.2552000D-05 1.0000000 1.7951540 0 19 -2.715668 2.170892 0.2535977D-04 0.1570764D-05 1.0000000 1.8293366 0 20 -2.536212 2.350348 0.1309290D-04 0.9984743D-06 1.0000000 1.8649010 0 21 -2.355055 2.531505 0.6506324D-05 0.6687072D-06 1.0000000 1.9018391 0 22 -2.172720 2.713840 0.3103067D-05 0.4784094D-06 1.0000000 1.9401511 0 23 -1.989692 2.896868 0.1413474D-05 0.3609022D-06 1.0000000 1.9798469 0 24 -1.806422 3.080138 0.6108915D-06 0.2730916D-06 1.0000000 2.0209484 0 25 -1.623330 3.263230 0.2496658D-06 0.1905184D-06 1.0000000 2.0634922 0 26 -1.440808 3.445752 0.9869287D-07 0.1043847D-06 1.0000000 2.1075305 1 0 -4.377131 0.509430 0.2956956D-01 0.2094185D-02 1.0000000 1.5567653 1 1 -4.363394 0.523167 0.2872491D-01 0.2028557D-02 1.0000000 1.5589873 1 2 -4.336044 0.550516 0.2710458D-01 0.1903183D-02 1.0000000 1.5634221 1 3 -4.295327 0.591234 0.2483768D-01 0.1728998D-02 1.0000000 1.5700508 1 4 -4.241599 0.644961 0.2209741D-01 0.1520482D-02 1.0000000 1.5788466 1 5 -4.175323 0.711237 0.1908004D-01 0.1293749D-02 1.0000000 1.5897747 1 6 -4.097050 0.789510 0.1598258D-01 0.1064561D-02 1.0000000 1.6027943 1 7 -4.007410 0.879151 0.1298220D-01 0.8466080D-03 1.0000000 1.6178591 1 8 -3.907091 0.979470 0.1022065D-01 0.6502907D-03 1.0000000 1.6349192 1 9 -3.796830 1.089731 0.7795213D-02 0.4821432D-03 1.0000000 1.6539220 1 10 -3.677394 1.209166 0.5756893D-02 0.3448852D-03 1.0000000 1.6748131 1 11 -3.549570 1.336990 0.4114855D-02 0.2379758D-03 1.0000000 1.6975372 1 12 -3.414146 1.472414 0.2845305D-02 0.1584757D-03 1.0000000 1.7220385 1 13 -3.271907 1.614654 0.1902477D-02 0.1020129D-03 1.0000000 1.7482614 1 14 -3.123619 1.762942 0.1229541D-02 0.6367986D-04 1.0000000 1.7761507 1 15 -2.970025 1.916535 0.7677620D-03 0.3874540D-04 1.0000000 1.8056544 1 16 -2.811840 2.074720 0.4630331D-03 0.2312868D-04 1.0000000 1.8367256 1 17 -2.649741 2.236819 0.2696261D-03 0.1363161D-04 1.0000000 1.8693275 1 18 -2.484372 2.402188 0.1515515D-03 0.7964809D-05 1.0000000 1.9034382 1 19 -2.316341 2.570220 0.8220347D-04 0.4625799D-05 1.0000000 1.9390543 1 20 -2.146220 2.740340 0.4300803D-04 0.2699686D-05 1.0000000 1.9761940 1 21 -1.974553 2.912007 0.2167862D-04 0.1649070D-05 1.0000000 2.0148935 1 22 -1.801852 3.084708 0.1049672D-04 0.1143608D-05 1.0000000 2.0552011 1 23 -1.628604 3.257957 0.4849161D-05 0.9535120D-06 1.0000000 2.0971646 1 24 -1.455263 3.431297 0.2106913D-05 0.9041519D-06 1.0000000 2.1408178 1 25 -1.282253 3.604308 0.8363547D-06 0.8699011D-06 1.0000000 2.1861690 1 26 -1.109959 3.776601 0.2853172D-06 0.7800547D-06 1.0000000 2.2331972 energy initial v,j state = -4.886560 potential energy = -5.018678 rotational energy = 0.000000 vibrational energy = 0.132118 rovibrational energy = 0.132118 expectation value r = 1.459222 ******************************************************************************** INFO FROM SETTING UP THE DIFFRACTION BASIS ******************************************************************************** 400 diffraction channels in basis (ndftow) * Number of diffraction states analysed, ndifa = 271 * Highest diffraction order, maxord = 19 * Largest number of diffraction states that belong to the same diffraction order, maxnum = 54 ******************************************************************************** INFO FROM SETTING UP THE ROTATION BASIS ******************************************************************************** 378 rotation channels in basis (nrotw) * number of rotational states analysed, nana = 45 * initial rotational state in basis, ichn = 183 ******************************************************************************** INFO FROM SETTING UP THE ROTATION-DIFFRACTION BASIS ******************************************************************************** ***** rotation-diffraction channels in basis (nstatw) * Number of rotation-diffraction analysed, nstata = 12195 * Index of initial rot-dif channel in basis, inchna = 5421 ******************************************************************************** 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 1.45922223 0.10000000E+01 0.50000000E+02 0.99999991 17.27377086 1.45922970 0.99999990E+00 0.10000000E+03 0.99999981 17.14754172 1.45923666 0.99999979E+00 0.15000000E+03 0.99999971 17.02131258 1.45923757 0.99999954E+00 0.20000000E+03 0.99999962 16.89508344 1.45923713 0.99999820E+00 0.25000000E+03 0.99999952 16.76885430 1.45923491 0.99998942E+00 0.30000000E+03 0.99999943 16.64262516 1.45922764 0.99993879E+00 0.35000000E+03 0.99999933 16.51639602 1.45922268 0.99969663E+00 0.40000000E+03 0.99999924 16.39016687 1.45923180 0.99874721E+00 0.45000000E+03 0.99999914 16.26393773 1.45923806 0.99569597E+00 0.50000000E+03 0.99999905 16.13770858 1.45923756 0.98760638E+00 0.55000000E+03 0.99999895 16.01147941 1.45923636 0.96972168E+00 0.60000000E+03 0.99999886 15.88525016 1.45923314 0.93629523E+00 0.65000000E+03 0.99999876 15.75902072 1.45922611 0.88265897E+00 0.70000000E+03 0.99999866 15.63279086 1.45922372 0.80756175E+00 0.75000000E+03 0.99999857 15.50656013 1.45923390 0.71431770E+00 0.80000000E+03 0.99999847 15.38032789 1.45923932 0.61002923E+00 0.85000000E+03 0.99999838 15.25409318 1.45923704 0.50340915E+00 0.90000000E+03 0.99999828 15.12785481 1.45923528 0.40241875E+00 0.95000000E+03 0.99999819 15.00161134 1.45923136 0.31270879E+00 0.10000000E+04 0.99999809 14.87536121 1.45922508 0.23716137E+00 0.10500000E+04 0.99999800 14.74910281 1.45922527 0.17627102E+00 0.11000000E+04 0.99999790 14.62283452 1.45923604 0.12890979E+00 0.11500000E+04 0.99999781 14.49655481 1.45924016 0.93104588E-01 0.12000000E+04 0.99999771 14.37026220 1.45923607 0.66633244E-01 0.12500000E+04 0.99999761 14.24395529 1.45923439 0.47394616E-01 0.13000000E+04 0.99999752 14.11763271 1.45923014 0.33589074E-01 0.13500000E+04 0.99999742 13.99129307 1.45922552 0.23771076E-01 0.14000000E+04 0.99999733 13.86493493 1.45922903 0.16829968E-01 0.14500000E+04 0.99999723 13.73855673 1.45924130 0.11939043E-01 0.15000000E+04 0.99999714 13.61215671 1.45924586 0.84968419E-02 0.15500000E+04 0.99999704 13.48573288 1.45924359 0.60728748E-02 0.16000000E+04 0.99999695 13.35928300 1.45924663 0.43625250E-02 0.16500000E+04 0.99999685 13.23280448 1.45924824 0.31518840E-02 0.17000000E+04 0.99999676 13.10629439 1.45925329 0.22914387E-02 0.17500000E+04 0.99999666 12.97974943 1.45926867 0.16769280E-02 0.18000000E+04 0.99999656 12.85316594 1.45929213 0.12356776E-02 0.18500000E+04 0.99999647 12.72653991 1.45930827 0.91697776E-03 0.19000000E+04 0.99999637 12.59986700 1.45932033 0.68536504E-03 0.19500000E+04 0.99999628 12.47314258 1.45934051 0.51595874E-03 0.20000000E+04 0.99999618 12.34636178 1.45936063 0.39123368E-03 0.20500000E+04 0.99999609 12.21951951 1.45938664 0.29879055E-03 0.21000000E+04 0.99999599 12.09261049 1.45942338 0.22981202E-03 0.21500000E+04 0.99999590 11.96562933 1.45946594 0.17799532E-03 0.22000000E+04 0.99999580 11.83857048 1.45949973 0.13880992E-03 0.22500000E+04 0.99999571 11.71142833 1.45953047 0.10898022E-03 0.23000000E+04 0.99999561 11.58419714 1.45956970 0.86124593E-04 0.23500000E+04 0.99999551 11.45687110 1.45960832 0.68500013E-04 0.24000000E+04 0.99999542 11.32944432 1.45965257 0.54823631E-04 0.24500000E+04 0.99999532 11.20191085 1.45970629 0.44145458E-04 0.25000000E+04 0.99999523 11.07426467 1.45976171 0.35757797E-04 0.25500000E+04 0.99999513 10.94649973 1.45980666 0.29130361E-04 0.26000000E+04 0.99999504 10.81860999 1.45984973 0.23863511E-04 0.26500000E+04 0.99999494 10.69058944 1.45990108 0.19654121E-04 0.27000000E+04 0.99999485 10.56243221 1.45995157 0.16271891E-04 0.27500000E+04 0.99999475 10.43413259 1.46000753 0.13539680E-04 0.28000000E+04 0.99999466 10.30568520 1.46007241 0.11321219E-04 0.28500000E+04 0.99999456 10.17708506 1.46013555 0.95109460E-05 0.29000000E+04 0.99999447 10.04832780 1.46018889 0.80266475E-05 0.29500000E+04 0.99999437 9.91940978 1.46024261 0.68037448E-05 0.30000000E+04 0.99999427 9.79032837 1.46030580 0.57920535E-05 0.30500000E+04 0.99999418 9.66108215 1.46036976 0.49512850E-05 0.31000000E+04 0.99999408 9.53167119 1.46044058 0.42495921E-05 0.31500000E+04 0.99999399 9.40209740 1.46052176 0.36615426E-05 0.32000000E+04 0.99999389 9.27236482 1.46060099 0.31667531E-05 0.32500000E+04 0.99999379 9.14248010 1.46067544 0.27488178E-05 0.33000000E+04 0.99999370 9.01245281 1.46075650 0.23944617E-05 0.33500000E+04 0.99999360 8.88229601 1.46085392 0.20928851E-05 0.34000000E+04 0.99999350 8.75202667 1.46095980 0.18352736E-05 0.34500000E+04 0.99999340 8.62166623 1.46108168 0.16144309E-05 0.35000000E+04 0.99999330 8.49124110 1.46122502 0.14244803E-05 0.35500000E+04 0.99999321 8.36078329 1.46137831 0.12603662E-05 0.36000000E+04 0.99999311 8.23033094 1.46154569 0.11185665E-05 0.36500000E+04 0.99999301 8.09992891 1.46174199 0.99547789E-06 0.37000000E+04 0.99999290 7.96962934 1.46197970 0.88828222E-06 0.37500000E+04 0.99999280 7.83949218 1.46225403 0.79463366E-06 0.38000000E+04 0.99999270 7.70958573 1.46257705 0.71259564E-06 0.38500000E+04 0.99999260 7.57998703 1.46295786 0.64056179E-06 0.39000000E+04 0.99999249 7.45078229 1.46338943 0.57717555E-06 0.39500000E+04 0.99999238 7.32206712 1.46388366 0.52106779E-06 0.40000000E+04 0.99999227 7.19394680 1.46445985 0.47165426E-06 0.40500000E+04 0.99999215 7.06653629 1.46513222 0.42786201E-06 0.41000000E+04 0.99999203 6.93996020 1.46589936 0.38894707E-06 0.41500000E+04 0.99999189 6.81435261 1.46677384 0.35426166E-06 0.42000000E+04 0.99999173 6.68985672 1.46776370 0.32325265E-06 0.42500000E+04 0.99999155 6.56662446 1.46886088 0.29547194E-06 0.43000000E+04 0.99999133 6.44481588 1.47007258 0.27057157E-06 0.43500000E+04 0.99999105 6.32459845 1.47140979 0.24807301E-06 0.44000000E+04 0.99999069 6.20614630 1.47287192 0.22809909E-06 0.44500000E+04 0.99999022 6.08963931 1.47444351 0.21015886E-06 0.45000000E+04 0.99998960 5.97526216 1.47611577 0.19396514E-06 0.45500000E+04 0.99998880 5.86320327 1.47787580 0.17927041E-06 0.46000000E+04 0.99998776 5.75365376 1.47969547 0.16589060E-06 0.46500000E+04 0.99998642 5.64680623 1.48156028 0.15369614E-06 0.47000000E+04 0.99998473 5.54285351 1.48346221 0.14258481E-06 0.47500000E+04 0.99998260 5.44198730 1.48538366 0.13246159E-06 0.48000000E+04 0.99997999 5.34439673 1.48730198 0.12323716E-06 0.48500000E+04 0.99997682 5.25026689 1.48920186 0.11483396E-06 0.49000000E+04 0.99997305 5.15977734 1.49107014 0.10718365E-06 0.49500000E+04 0.99996862 5.07310073 1.49288334 0.10001038E-06 0.50000000E+04 0.99996351 4.99040154 1.49462813 0.93651224E-07 0.50500000E+04 0.99995771 4.91183502 1.49629301 0.87814153E-07 0.51000000E+04 0.99995122 4.83754642 1.49785323 0.82420725E-07 0.51500000E+04 0.99994408 4.76767041 1.49927853 0.77412764E-07 0.52000000E+04 0.99993634 4.70233084 1.50054299 0.72755490E-07 0.52500000E+04 0.99992808 4.64164048 1.50162818 0.68427652E-07 0.53000000E+04 0.99991937 4.58570084 1.50251801 0.64411439E-07 0.53500000E+04 0.99991033 4.53460181 1.50321570 0.60687481E-07 0.54000000E+04 0.99990106 4.48842124 1.50373824 0.57235371E-07 0.54500000E+04 0.99989167 4.44722441 1.50410167 0.54039123E-07 0.55000000E+04 0.99988229 4.41106359 1.50431890 0.51082348E-07 0.55500000E+04 0.99987301 4.37997784 1.50439630 0.48159525E-07 0.56000000E+04 0.99986394 4.35399321 1.50432945 0.45629605E-07 0.56500000E+04 0.99985514 4.33312331 1.50410170 0.43278571E-07 0.57000000E+04 0.99984670 4.31737010 1.50370237 0.41082961E-07 0.57500000E+04 0.99983865 4.30672463 1.50313413 0.39036561E-07 0.58000000E+04 0.99983102 4.30116756 1.50241208 0.37116383E-07 0.58500000E+04 0.99982384 4.30066924 1.50156632 0.35301586E-07 0.59000000E+04 0.99981711 4.30518965 1.50063545 0.33633250E-07 0.59500000E+04 0.99981083 4.31467823 1.49965120 0.32098341E-07 0.60000000E+04 0.99980497 4.32907403 1.49862447 0.30577704E-07 0.60500000E+04 0.99979951 4.34830624 1.49754789 0.29115751E-07 0.61000000E+04 0.99979444 4.37229508 1.49640533 0.27860897E-07 0.61500000E+04 0.99978973 4.40095280 1.49518546 0.26606059E-07 0.62000000E+04 0.99978535 4.43418453 1.49389814 0.25102112E-07 0.62500000E+04 0.99978128 4.47188880 1.49257602 0.24110569E-07 0.63000000E+04 0.99977748 4.51395793 1.49125968 0.23193643E-07 0.63500000E+04 0.99977395 4.56027823 1.48997710 0.21832676E-07 0.64000000E+04 0.99977064 4.61073055 1.48873229 0.20937823E-07 0.64500000E+04 0.99976755 4.66519102 1.48750699 0.20671252E-07 0.65000000E+04 0.99976464 4.72353196 1.48627587 0.19467398E-07 0.65500000E+04 0.99976191 4.78562288 1.48502969 0.18252070E-07 0.66000000E+04 0.99975932 4.85133115 1.48378594 0.18770079E-07 0.66500000E+04 0.99975687 4.92052257 1.48257906 0.18387240E-07 0.67000000E+04 0.99975455 4.99306172 1.48143805 0.16414829E-07 0.67500000E+04 0.99975234 5.06881239 1.48036865 0.17886493E-07 ==> ZAnalysis on specular channel fixed at Z = 0.16800000E+02 0.68000000E+04 0.99975023 5.14763804 1.47935155 0.21852794E-07 0.68500000E+04 0.99974822 5.22940237 1.47835785 0.21099830E-07 0.69000000E+04 0.99974631 5.31396995 1.47737249 0.22503066E-07 0.69500000E+04 0.99974449 5.40120664 1.47640629 0.38658606E-07 0.70000000E+04 0.99974277 5.49098003 1.47548800 0.61135927E-07 0.70500000E+04 0.99974113 5.58315971 1.47464207 0.79938107E-07 0.71000000E+04 0.99973957 5.67761754 1.47386993 0.12109776E-06 0.71500000E+04 0.99973809 5.77422795 1.47314894 0.21616723E-06 0.72000000E+04 0.99973668 5.87286821 1.47244961 0.35218800E-06 0.72500000E+04 0.99973531 5.97341870 1.47175829 0.51551966E-06 0.73000000E+04 0.99973397 6.07576316 1.47108692 0.76146519E-06 0.73500000E+04 0.99973262 6.17978879 1.47046269 0.11608957E-05 0.74000000E+04 0.99973122 6.28538638 1.46990506 0.17042454E-05 0.74500000E+04 0.99972970 6.39245044 1.46940930 0.23535178E-05 0.75000000E+04 0.99972800 6.50087921 1.46894919 0.31647066E-05 0.75500000E+04 0.99972599 6.61057477 1.46849663 0.42455230E-05 0.76000000E+04 0.99972354 6.72144301 1.46804278 0.55984882E-05 0.76500000E+04 0.99972049 6.83339370 1.46760390 0.71280185E-05 0.77000000E+04 0.99971662 6.94634033 1.46720735 0.88186552E-05 0.77500000E+04 0.99971166 7.06020018 1.46686773 0.10784027E-04 0.78000000E+04 0.99970531 7.17489410 1.46657398 0.13090552E-04 0.78500000E+04 0.99969718 7.29034650 1.46629735 0.15639208E-04 0.79000000E+04 0.99968681 7.40648518 1.46601300 0.18306124E-04 0.79500000E+04 0.99967364 7.52324111 1.46571863 0.21119254E-04 0.80000000E+04 0.99965699 7.64054823 1.46543554 0.24179446E-04 0.80500000E+04 0.99963604 7.75834317 1.46519073 0.27417424E-04 0.81000000E+04 0.99960980 7.87656492 1.46499338 0.30535701E-04 0.81500000E+04 0.99957707 7.99515455 1.46482661 0.33197854E-04 0.82000000E+04 0.99953640 8.11405481 1.46466073 0.35167741E-04 0.82500000E+04 0.99948606 8.23320983 1.46447576 0.36217710E-04 0.83000000E+04 0.99942400 8.35256479 1.46427656 0.36015268E-04 0.83500000E+04 0.99934784 8.47206562 1.46408866 0.34254982E-04 0.84000000E+04 0.99925477 8.59165872 1.46393718 0.30960710E-04 0.84500000E+04 0.99914159 8.71129080 1.46382508 0.26679091E-04 0.85000000E+04 0.99900467 8.83090870 1.46373045 0.22482177E-04 0.85500000E+04 0.99883990 8.95045926 1.46362428 0.19966339E-04 0.86000000E+04 0.99864268 9.06988926 1.46349259 0.21335930E-04 0.86500000E+04 0.99840792 9.18914532 1.46334724 0.29400496E-04 0.87000000E+04 0.99813003 9.30817391 1.46321647 0.47327417E-04 0.87500000E+04 0.99780288 9.42692136 1.46312169 0.78257359E-04 0.88000000E+04 0.99741984 9.54533384 1.46305909 0.12508525E-03 0.88500000E+04 0.99697373 9.66335753 1.46300278 0.19052893E-03 0.89000000E+04 0.99645688 9.78093867 1.46292598 0.27734662E-03 0.89500000E+04 0.99586108 9.89802365 1.46282152 0.38847866E-03 0.90000000E+04 0.99517763 10.01455916 1.46270751 0.52712835E-03 0.90500000E+04 0.99439729 10.13049208 1.46261297 0.69696075E-03 0.91000000E+04 0.99351027 10.24576940 1.46255396 0.90255213E-03 0.91500000E+04 0.99250615 10.36033796 1.46251960 0.11500548E-02 0.92000000E+04 0.99137383 10.47414401 1.46248122 0.14478332E-02 0.92500000E+04 0.99010138 10.58713277 1.46241587 0.18068110E-02 0.93000000E+04 0.98867601 10.69924797 1.46232399 0.22403967E-02 0.93500000E+04 0.98708395 10.81043151 1.46222940 0.27638822E-02 0.94000000E+04 0.98531050 10.92062338 1.46216048 0.33933886E-02 0.94500000E+04 0.98334000 11.02976199 1.46212660 0.41444260E-02 0.95000000E+04 0.98115608 11.13778490 1.46210948 0.50302049E-02 0.95500000E+04 0.97874185 11.24463005 1.46207817 0.60599997E-02 0.96000000E+04 0.97608030 11.35023739 1.46201420 0.72377250E-02 0.96500000E+04 0.97315471 11.45455082 1.46192587 0.85608907E-02 0.97000000E+04 0.96994923 11.55752047 1.46184242 0.10020220E-01 0.97500000E+04 0.96644934 11.65910489 1.46179145 0.11600234E-01 0.98000000E+04 0.96264251 11.75927326 1.46177596 0.13280928E-01 0.98500000E+04 0.95851866 11.85800723 1.46177112 0.15040333E-01 0.99000000E+04 0.95407058 11.95530231 1.46174420 0.16857360E-01 0.99500000E+04 0.94929419 12.05116849 1.46168061 0.18714401E-01 0.10000000E+05 0.94418859 12.14563013 1.46159476 0.20598904E-01 0.10050000E+05 0.93875592 12.23872472 1.46151938 0.22503275E-01 0.10100000E+05 0.93300086 12.33050085 1.46148039 0.24423093E-01 0.10150000E+05 0.92693008 12.42101524 1.46147580 0.26354240E-01 0.10200000E+05 0.92055142 12.51032926 1.46147717 0.28289892E-01 0.10250000E+05 0.91387312 12.59850534 1.46145286 0.30218506E-01 0.10300000E+05 0.90690312 12.68560372 1.46139295 0.32123394E-01 0.10350000E+05 0.89964856 12.77167994 1.46131572 0.33984202E-01 0.10400000E+05 0.89211556 12.85678350 1.46125343 0.35779605E-01 0.10450000E+05 0.88430932 12.94095771 1.46122707 0.37490093E-01 0.10500000E+05 0.87623447 13.02424072 1.46122903 0.39099834E-01 0.10550000E+05 0.86789553 13.10666728 1.46122959 0.40596959E-01 0.10600000E+05 0.85929746 13.18827080 1.46120177 0.41972398E-01 0.10650000E+05 0.85044599 13.26908512 1.46114275 0.43218042E-01 0.10700000E+05 0.84134786 13.34914566 1.46107501 0.44325463E-01 0.10750000E+05 0.83201074 13.42848945 1.46102890 0.45286077E-01 0.10800000E+05 0.82244295 13.50715432 1.46101861 0.46092573E-01 0.10850000E+05 0.81265305 13.58517713 1.46102970 0.46740593E-01 0.10900000E+05 0.80264943 13.66259167 1.46103073 0.47229639E-01 0.10950000E+05 0.79243996 13.73942650 1.46099888 0.47562552E-01 0.11000000E+05 0.78203176 13.81570318 1.46093761 0.47743526E-01 0.11050000E+05 0.77143118 13.89143516 1.46087310 0.47775677E-01 0.11100000E+05 0.76064387 13.96662740 1.46083513 0.47659815E-01 0.11150000E+05 0.74967499 14.04127670 1.46083447 0.47395303E-01 0.11200000E+05 0.73852939 14.11537257 1.46085373 0.46982609E-01 0.11250000E+05 0.72721189 14.18889852 1.46086139 0.46426241E-01 0.11300000E+05 0.71572742 14.26183348 1.46083608 0.45736663E-01 0.11350000E+05 0.70408121 14.33415324 1.46078101 0.44929806E-01 0.11400000E+05 0.69227891 14.40583187 1.46071978 0.44024012E-01 0.11450000E+05 0.68032669 14.47684295 1.46067982 0.43035946E-01 0.11500000E+05 0.66823139 14.54716051 1.46067305 0.41977726E-01 0.11550000E+05 0.65600051 14.61675974 1.46068759 0.40856793E-01 0.11600000E+05 0.64364225 14.68561726 1.46069912 0.39678474E-01 0.11650000E+05 0.63116556 14.75371096 1.46068908 0.38449839E-01 0.11700000E+05 0.61858001 14.82101953 1.46065478 0.37182701E-01 0.11750000E+05 0.60589577 14.88752160 1.46060810 0.35893898E-01 0.11800000E+05 0.59312356 14.95319495 1.46056705 0.34602591E-01 0.11850000E+05 0.58027457 15.01801572 1.46054364 0.33326165E-01 0.11900000E+05 0.56736048 15.08195804 1.46053710 0.32077061E-01 0.11950000E+05 0.55439346 15.14499412 1.46053915 0.30862226E-01 0.12000000E+05 0.54138622 15.20709474 1.46054060 0.29685219E-01 0.12050000E+05 0.52835212 15.26823016 1.46053368 0.28549646E-01 0.12100000E+05 0.51530510 15.32837117 1.46051379 0.27461846E-01 0.12150000E+05 0.50225979 15.38749000 1.46048204 0.26431083E-01 0.12200000E+05 0.48923139 15.44556103 1.46044443 0.25467259E-01 0.12250000E+05 0.47623564 15.50256110 1.46040978 0.24577740E-01 0.12300000E+05 0.46328863 15.55846946 1.46038946 0.23765339E-01 0.12350000E+05 0.45040671 15.61326745 1.46039003 0.23028568E-01 0.12400000E+05 0.43760633 15.66693793 1.46040444 0.22363835E-01 0.12450000E+05 0.42490390 15.71946491 1.46041431 0.21768117E-01 0.12500000E+05 0.41231571 15.77083308 1.46040203 0.21240312E-01 0.12550000E+05 0.39985779 15.82102775 1.46036168 0.20780496E-01 0.12600000E+05 0.38754587 15.87003501 1.46030477 0.20387914E-01 0.12650000E+05 0.37539527 15.91784205 1.46025821 0.20059247E-01 0.12700000E+05 0.36342080 15.96443789 1.46024527 0.19788335E-01 0.12750000E+05 0.35163673 16.00981405 1.46026579 0.19567466E-01 0.12800000E+05 0.34005668 16.05396532 1.46029646 0.19389301E-01 0.12850000E+05 0.32869353 16.09689037 1.46030691 0.19248113E-01 0.12900000E+05 0.31755940 16.13859223 1.46027777 0.19139583E-01 0.12950000E+05 0.30666550 16.17907844 1.46021464 0.19059557E-01 0.13000000E+05 0.29602210 16.21836122 1.46014932 0.19002873E-01 0.13050000E+05 0.28563845 16.25645742 1.46011560 0.18963124E-01 0.13100000E+05 0.27552270 16.29338868 1.46012376 0.18933451E-01 0.13150000E+05 0.26568191 16.32918170 1.46015736 0.18907738E-01 0.13200000E+05 0.25612202 16.36386877 1.46018516 0.18881385E-01 0.13250000E+05 0.24684785 16.39748839 1.46017763 0.18851160E-01 0.13300000E+05 0.23786316 16.43008593 1.46012745 0.18814341E-01 0.13350000E+05 0.22917062 16.46171419 1.46005839 0.18767960E-01 0.13400000E+05 0.22077184 16.49243361 1.46000459 0.18708685E-01 0.13450000E+05 0.21266740 16.52231231 1.45998693 0.18633351E-01 0.13500000E+05 0.20485687 16.55142575 1.46000603 0.18539653E-01 0.13550000E+05 0.19733882 16.57985636 1.46004086 0.18426470E-01 0.13600000E+05 0.19011088 16.60769306 1.46005667 0.18293633E-01 0.13650000E+05 0.18316983 16.63503083 1.46003083 0.18141326E-01 0.13700000E+05 0.17651159 16.66197023 1.45997141 0.17969609E-01 0.13750000E+05 0.17013135 16.68861682 1.45990488 0.17778410E-01 0.13800000E+05 0.16402361 16.71508028 1.45986040 0.17567863E-01 0.13850000E+05 0.15818224 16.74147334 1.45985855 0.17338665E-01 0.13900000E+05 0.15260053 16.76791031 1.45989195 0.17092117E-01 0.13950000E+05 0.14727124 16.79450546 1.45992394 0.16829859E-01 0.14000000E+05 0.14218671 16.82137125 1.45992039 0.16553516E-01 0.14050000E+05 0.13733886 16.84861659 1.45987499 0.16264471E-01 0.14100000E+05 0.13271928 16.87634515 1.45980478 0.15963930E-01 0.14150000E+05 0.12831930 16.90465362 1.45974416 0.15653147E-01 0.14200000E+05 0.12413006 16.93363017 1.45972831 0.15333586E-01 0.14250000E+05 0.12014251 16.96335283 1.45975794 0.15006869E-01 0.14300000E+05 0.11634754 16.99388813 1.45979536 0.14674576E-01 0.14350000E+05 0.11273597 17.02528983 1.45980270 0.14338090E-01 0.14400000E+05 0.10929865 17.05759798 1.45976708 0.13998555E-01 0.14450000E+05 0.10602644 17.09083827 1.45970017 0.13656956E-01 0.14500000E+05 0.10291033 17.12502171 1.45963892 0.13314258E-01 0.14550000E+05 0.09994145 17.16014463 1.45962251 0.12971464E-01 0.14600000E+05 0.09711109 17.19618897 1.45964972 0.12629563E-01 0.14650000E+05 0.09441076 17.23312285 1.45968265 0.12289426E-01 0.14700000E+05 0.09183221 17.27090143 1.45968844 0.11951764E-01 0.14750000E+05 0.08936746 17.30946802 1.45965675 0.11617161E-01 0.14800000E+05 0.08700883 17.34875526 1.45959877 0.11286127E-01 0.14850000E+05 0.08474895 17.38868664 1.45955029 0.10959159E-01 0.14900000E+05 0.08258077 17.42917793 1.45954322 0.10636736E-01 0.14950000E+05 0.08049760 17.47013881 1.45956757 0.10319280E-01 0.15000000E+05 0.07849310 17.51147440 1.45958877 0.10007110E-01 0.15050000E+05 0.07656130 17.55308687 1.45958627 0.97004616E-02 0.15100000E+05 0.07469659 17.59487689 1.45955705 0.93995291E-02 0.15150000E+05 0.07289372 17.63674515 1.45951277 0.91044955E-02 0.15200000E+05 0.07114783 17.67859356 1.45948319 0.88155440E-02 0.15250000E+05 0.06945441 17.72032652 1.45948669 0.85328463E-02 0.15300000E+05 0.06780933 17.76185191 1.45950509 0.82565413E-02 0.15350000E+05 0.06620878 17.80308199 1.45951249 0.79867202E-02 0.15400000E+05 0.06464934 17.84393414 1.45950266 0.77234296E-02 0.15450000E+05 0.06312788 17.88433147 1.45947823 0.74666973E-02 0.15500000E+05 0.06164162 17.92420327 1.45944871 0.72165498E-02 0.15550000E+05 0.06018806 17.96348534 1.45943559 0.69730073E-02 0.15600000E+05 0.05876501 18.00212019 1.45944490 0.67360681E-02 0.15650000E+05 0.05737054 18.04005709 1.45945571 0.65056985E-02 0.15700000E+05 0.05600298 18.07725205 1.45945318 0.62818474E-02 0.15750000E+05 0.05466089 18.11366771 1.45944129 0.60644648E-02 0.15800000E+05 0.05334305 18.14927312 1.45942322 0.58535035E-02 0.15850000E+05 0.05204844 18.18404349 1.45940477 0.56489025E-02 0.15900000E+05 0.05077621 18.21795989 1.45940113 0.54505772E-02 0.15950000E+05 0.04952568 18.25100883 1.45941126 0.52584340E-02 0.16000000E+05 0.04829629 18.28318193 1.45941607 0.50723758E-02 0.16050000E+05 0.04708763 18.31447543 1.45940988 0.48922904E-02 0.16100000E+05 0.04589936 18.34488982 1.45940049 0.47180454E-02 0.16150000E+05 0.04473126 18.37442936 1.45938806 0.45495039E-02 0.16200000E+05 0.04358317 18.40310166 1.45937560 0.43865447E-02 0.16250000E+05 0.04245497 18.43091727 1.45937541 0.42290491E-02 0.16300000E+05 0.04134662 18.45788924 1.45938357 0.40768752E-02 0.16350000E+05 0.04025810 18.48403276 1.45938474 0.39298587E-02 0.16400000E+05 0.03918939 18.50936472 1.45937937 0.37878465E-02 0.16450000E+05 0.03814053 18.53390346 1.45937445 0.36507172E-02 0.16500000E+05 0.03711153 18.55766837 1.45936616 0.35183549E-02 0.16550000E+05 0.03610241 18.58067964 1.45935651 0.33906153E-02 0.16600000E+05 0.03511320 18.60295798 1.45935679 0.32673285E-02 0.16650000E+05 0.03414390 18.62452441 1.45936193 0.31483377E-02 0.16700000E+05 0.03319451 18.64540003 1.45936091 0.30335238E-02 0.16750000E+05 0.03226501 18.66560588 1.45935800 0.29227838E-02 0.16800000E+05 0.03135535 18.68516277 1.45935721 0.28159944E-02 0.16850000E+05 0.03046549 18.70409119 1.45935157 0.27130052E-02 0.16900000E+05 0.02959535 18.72241118 1.45934369 0.26136715E-02 0.16950000E+05 0.02874483 18.74014231 1.45934410 0.25178831E-02 0.17000000E+05 0.02791382 18.75730360 1.45934665 0.24255530E-02 0.17050000E+05 0.02710219 18.77391347 1.45934433 0.23365821E-02 0.17100000E+05 0.02630977 18.78998978 1.45934357 0.22508442E-02 0.17150000E+05 0.02553641 18.80554977 1.45934487 0.21682072E-02 0.17200000E+05 0.02478191 18.82061008 1.45934018 0.20885633E-02 0.17250000E+05 0.02404607 18.83518679 1.45933409 0.20118320E-02 0.17300000E+05 0.02332868 18.84929538 1.45933580 0.19379355E-02 0.17350000E+05 0.02262951 18.86295082 1.45933735 0.18667743E-02 0.17400000E+05 0.02194831 18.87616752 1.45933464 0.17982328E-02 0.17450000E+05 0.02128483 18.88895941 1.45933478 0.17322053E-02 0.17500000E+05 0.02063881 18.90133995 1.45933553 0.16686143E-02 0.17550000E+05 0.02000998 18.91332215 1.45933021 0.16073993E-02 0.17600000E+05 0.01939805 18.92491856 1.45932627 0.15484913E-02 0.17650000E+05 0.01880274 18.93614137 1.45933071 0.14917970E-02 0.17700000E+05 0.01822375 18.94700236 1.45933289 0.14372109E-02 0.17750000E+05 0.01766080 18.95751295 1.45933029 0.13846425E-02 0.17800000E+05 0.01711356 18.96768422 1.45933002 0.13340319E-02 0.17850000E+05 0.01658174 18.97752687 1.45932836 0.12853361E-02 0.17900000E+05 0.01606503 18.98705130 1.45932187 0.12384988E-02 0.17950000E+05 0.01556311 18.99626757 1.45932062 0.11934351E-02 0.18000000E+05 0.01507567 19.00518545 1.45932835 0.11500500E-02 0.18050000E+05 0.01460240 19.01381438 1.45933152 0.11082682E-02 0.18100000E+05 0.01414297 19.02216351 1.45932885 0.10680455E-02 0.18150000E+05 0.01369708 19.03024166 1.45932744 0.10293476E-02 0.18200000E+05 0.01326441 19.03805737 1.45932320 0.99212148E-03 0.18250000E+05 0.01284464 19.04561886 1.45931636 0.95629057E-03 0.18300000E+05 0.01243746 19.05293409 1.45931817 0.92177984E-03 0.18350000E+05 0.01204257 19.06001074 1.45932846 0.88854084E-03 0.18400000E+05 0.01165965 19.06685619 1.45933164 0.85654756E-03 0.18450000E+05 0.01128841 19.07347756 1.45932837 0.82576821E-03 0.18500000E+05 0.01092853 19.07988170 1.45932599 0.79614665E-03 0.18550000E+05 0.01057972 19.08607518 1.45932028 0.76761482E-03 0.18600000E+05 0.01024169 19.09206434 1.45931447 0.74012059E-03 0.18650000E+05 0.00991415 19.09785525 1.45931924 0.71363874E-03 0.18700000E+05 0.00959680 19.10345376 1.45933049 0.68815304E-03 0.18750000E+05 0.00928938 19.10886544 1.45933238 0.66363149E-03 0.18800000E+05 0.00899160 19.11409567 1.45932843 0.64002259E-03 0.18850000E+05 0.00870319 19.11914958 1.45932578 0.61727345E-03 0.18900000E+05 0.00842388 19.12403208 1.45931982 0.59534699E-03 0.18950000E+05 0.00815342 19.12874790 1.45931603 0.57422169E-03 0.19000000E+05 0.00789155 19.13330152 1.45932311 0.55388036E-03 0.19050000E+05 0.00763801 19.13769724 1.45933377 0.53430183E-03 0.19100000E+05 0.00739256 19.14193917 1.45933384 0.51545958E-03 0.19150000E+05 0.00715496 19.14603125 1.45932964 0.49732189E-03 0.19200000E+05 0.00692498 19.14997723 1.45932719 0.47985208E-03 0.19250000E+05 0.00670238 19.15378075 1.45932173 0.46301298E-03 0.19300000E+05 0.00648695 19.15744527 1.45932040 0.44677591E-03 0.19350000E+05 0.00627847 19.16097411 1.45932899 0.43112542E-03 0.19400000E+05 0.00607672 19.16437045 1.45933810 0.41605324E-03 0.19450000E+05 0.00588149 19.16763734 1.45933637 0.40154757E-03 0.19500000E+05 0.00569259 19.17077770 1.45933236 0.38758914E-03 0.19550000E+05 0.00550981 19.17379434 1.45933052 0.37415584E-03 0.19600000E+05 0.00533298 19.17668991 1.45932624 0.36122644E-03 0.19650000E+05 0.00516189 19.17946697 1.45932746 0.34877799E-03 0.19700000E+05 0.00499638 19.18212796 1.45933669 0.33678279E-03 0.19750000E+05 0.00483625 19.18467521 1.45934347 0.32521250E-03 0.19800000E+05 0.00468135 19.18711096 1.45934012 0.31404684E-03 0.19850000E+05 0.00453151 19.18943738 1.45933675 0.30327701E-03 0.19900000E+05 0.00438656 19.19165655 1.45933611 0.29290017E-03 0.19950000E+05 0.00424635 19.19377050 1.45933364 0.28291208E-03 0.20000000E+05 0.00411073 19.19578117 1.45933736 0.27330482E-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 -0.004600 1.34214 2 0.1554312 -0.019758 0.79368 3 0.1597487 -0.021501 0.26746 4 0.1640662 -0.011310 -0.24691 5 0.1683837 0.003179 -0.75872 6 0.1727013 0.012915 -1.27144 7 0.1770188 0.012819 -1.77961 8 0.1813363 0.004553 -2.27220 9 0.1856539 -0.005126 -2.74168 10 0.1899714 -0.009326 3.09281 11 0.1942889 -0.005840 2.65452 12 0.1986065 0.001618 2.21521 13 0.2029240 0.006686 1.77095 14 0.2072415 0.005572 1.32960 15 0.2115591 0.000015 0.90379 16 0.2158766 -0.004542 0.49755 17 0.2201941 -0.004026 0.10184 18 0.2245117 0.000521 -0.29720 19 0.2288292 0.004150 -0.70499 20 0.2331467 0.003147 -1.11145 21 0.2374643 -0.001078 -1.50183 22 0.2417818 -0.003614 -1.87487 23 0.2460993 -0.001650 -2.24409 24 0.2504169 0.002240 -2.62190 25 0.2547344 0.003188 -3.00352 26 0.2590519 0.000072 2.91198 27 0.2633695 -0.002971 2.56556 28 0.2676870 -0.001868 2.22890 29 0.2720045 0.001901 1.88813 30 0.2763221 0.003121 1.54614 31 0.2806396 0.000001 1.21955 32 0.2849571 -0.003105 0.91492 33 0.2892746 -0.001694 0.62054 34 0.2935922 0.002273 0.32337 35 0.2979097 0.002939 0.02688 36 0.3022272 -0.000833 -0.25441 37 0.3065448 -0.003476 -0.51726 38 0.3108623 -0.000925 -0.77431 39 0.3151798 0.002996 -1.03604 40 0.3194974 0.002193 -1.29586 41 0.3238149 -0.002174 -1.54062 42 0.3281324 -0.003243 -1.77171 43 0.3324500 0.000739 -2.00302 44 0.3367675 0.003405 -2.24017 45 0.3410850 0.000422 -2.47159 46 0.3454026 -0.003331 -2.68738 47 0.3497201 -0.001649 -2.89593 48 0.3540376 0.002640 -3.11075 49 0.3583552 0.002294 2.95459 50 0.3626727 -0.002096 2.74900 51 0.3669902 -0.003025 2.55667 52 0.3713078 0.001038 2.36208 53 0.3756253 0.002962 2.15894 54 0.3799428 -0.000581 1.96205 55 0.3842604 -0.003256 1.78164 56 0.3885779 -0.000358 1.60458 57 0.3928954 0.002778 1.41668 58 0.3972129 0.000484 1.22875 59 0.4015305 -0.002951 1.05841 60 0.4058480 -0.001240 0.89704 61 0.4101655 0.002320 0.72435 62 0.4144831 0.001110 0.54584 63 0.4188006 -0.002447 0.38506 64 0.4231181 -0.001641 0.23860 65 0.4274357 0.001820 0.08098 66 0.4317532 0.001295 -0.08774 67 0.4360707 -0.002035 -0.23855 68 0.4403883 -0.001718 -0.37000 69 0.4447058 0.001444 -0.51311 70 0.4490233 0.001255 -0.67273 71 0.4533409 -0.001726 -0.81305 72 0.4576584 -0.001633 -0.92845 73 0.4619759 0.001111 -1.05742 74 0.4662935 0.001022 -1.20870 75 0.4706110 -0.001526 -1.33681 76 0.4749285 -0.001455 -1.43382 77 0.4792461 0.000875 -1.54926 78 0.4835636 0.000794 -1.69395 79 0.4878811 -0.001347 -1.80736 80 0.4921987 -0.001284 -1.88256 81 0.4965162 0.000664 -1.98583 82 0.5008337 0.000596 -2.12629 83 0.5051512 -0.001221 -2.22040 84 0.5094688 -0.001165 -2.26908 85 0.5137863 0.000572 -2.36385 86 0.5181038 0.000522 -2.50436 87 0.5224214 -0.001179 -2.57171 88 0.5267389 -0.001089 -2.58785 89 0.5310564 0.000629 -2.68185 90 0.5353740 0.000425 -2.82704 91 0.5396915 -0.001351 -2.85274 92 0.5440090 -0.000963 -2.82714 93 0.5483266 0.000824 -2.93652 ******************************************************************************** PRINTING SCATTERING AND REACTION PROBABILITIES ******************************************************************************** etrans(icomin)= 0.151114 etrans(icomax)= 0.548327 etrans= 0.150000 $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ total energy = -0.46794174D+01 trans energy = 0.20714286D+00 trans energy in z = 0.20714286D+00 total momentum = 0.74792309D+01 $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ ************************************ rotation-diffraction summed probabilities ************************************ v probability av edif av erot 0 0.9944024E+00 0.8036156E-02 0.5637491E-02 1 0.0000000E+00 0.0000000E+00 0.0000000E+00 ************************************ diffraction summed probabilities ************************************ v irot j m probability 0 21 0 0 0.8652175E+00 0 13 2 -2 0.1148000E-02 0 17 2 -1 0.2158521E-01 0 22 2 0 0.8357429E-01 0 26 2 1 0.2158521E-01 0 30 2 2 0.1148000E-02 0 7 4 -4 0.2934496E-05 0 10 4 -3 0.7857649E-06 0 14 4 -2 0.1247177E-05 0 18 4 -1 0.1978859E-04 0 23 4 0 0.9469340E-04 0 27 4 1 0.1978859E-04 0 31 4 2 0.1247177E-05 0 34 4 3 0.7857648E-06 0 37 4 4 0.2934496E-05 0 3 6 -6 0.0000000E+00 0 5 6 -5 0.0000000E+00 0 8 6 -4 0.0000000E+00 0 11 6 -3 0.0000000E+00 0 15 6 -2 0.0000000E+00 0 19 6 -1 0.0000000E+00 0 24 6 0 0.0000000E+00 0 28 6 1 0.0000000E+00 0 32 6 2 0.0000000E+00 0 35 6 3 0.0000000E+00 0 38 6 4 0.0000000E+00 0 40 6 5 0.0000000E+00 0 42 6 6 0.0000000E+00 0 1 8 -8 0.0000000E+00 0 2 8 -7 0.0000000E+00 0 4 8 -6 0.0000000E+00 0 6 8 -5 0.0000000E+00 0 9 8 -4 0.0000000E+00 0 12 8 -3 0.0000000E+00 0 16 8 -2 0.0000000E+00 0 20 8 -1 0.0000000E+00 0 25 8 0 0.0000000E+00 0 29 8 1 0.0000000E+00 0 33 8 2 0.0000000E+00 0 36 8 3 0.0000000E+00 0 39 8 4 0.0000000E+00 0 41 8 5 0.0000000E+00 0 43 8 6 0.0000000E+00 0 44 8 7 0.0000000E+00 0 45 8 8 0.0000000E+00 1 21 0 0 0.0000000E+00 1 13 2 -2 0.0000000E+00 1 17 2 -1 0.0000000E+00 1 22 2 0 0.0000000E+00 1 26 2 1 0.0000000E+00 1 30 2 2 0.0000000E+00 1 7 4 -4 0.0000000E+00 1 10 4 -3 0.0000000E+00 1 14 4 -2 0.0000000E+00 1 18 4 -1 0.0000000E+00 1 23 4 0 0.0000000E+00 1 27 4 1 0.0000000E+00 1 31 4 2 0.0000000E+00 1 34 4 3 0.0000000E+00 1 37 4 4 0.0000000E+00 1 3 6 -6 0.0000000E+00 1 5 6 -5 0.0000000E+00 1 8 6 -4 0.0000000E+00 1 11 6 -3 0.0000000E+00 1 15 6 -2 0.0000000E+00 1 19 6 -1 0.0000000E+00 1 24 6 0 0.0000000E+00 1 28 6 1 0.0000000E+00 1 32 6 2 0.0000000E+00 1 35 6 3 0.0000000E+00 1 38 6 4 0.0000000E+00 1 40 6 5 0.0000000E+00 1 42 6 6 0.0000000E+00 1 1 8 -8 0.0000000E+00 1 2 8 -7 0.0000000E+00 1 4 8 -6 0.0000000E+00 1 6 8 -5 0.0000000E+00 1 9 8 -4 0.0000000E+00 1 12 8 -3 0.0000000E+00 1 16 8 -2 0.0000000E+00 1 20 8 -1 0.0000000E+00 1 25 8 0 0.0000000E+00 1 29 8 1 0.0000000E+00 1 33 8 2 0.0000000E+00 1 36 8 3 0.0000000E+00 1 39 8 4 0.0000000E+00 1 41 8 5 0.0000000E+00 1 43 8 6 0.0000000E+00 1 44 8 7 0.0000000E+00 1 45 8 8 0.0000000E+00 ************************************ probabilities as function of diffraction order ************************************ v, j, mj = 0 0 0 0 0.3126576E+00 1 0.4389359E+00 2 0.1095816E+00 3 0.4015350E-02 4 0.2661824E-04 5 0.3763256E-06 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 2 -2 0 0.1431601E-16 1 0.1056550E-02 2 0.8075165E-04 3 0.9216022E-05 4 0.1475067E-05 5 0.7378974E-08 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 2 -1 0 0.3336385E-18 1 0.1770516E-01 2 0.3724607E-02 3 0.1548576E-03 4 0.5699754E-06 5 0.1083678E-07 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 2 0 0 0.4017625E-01 1 0.2696866E-01 2 0.1568322E-01 3 0.7417511E-03 4 0.4413148E-05 5 0.2872554E-08 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 2 1 0 0.2213428E-17 1 0.1770516E-01 2 0.3724607E-02 3 0.1548576E-03 4 0.5699754E-06 5 0.1083678E-07 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 2 2 0 0.1988209E-16 1 0.1056550E-02 2 0.8075165E-04 3 0.9216022E-05 4 0.1475067E-05 5 0.7378977E-08 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 -4 0 0.5069271E-16 1 0.1617843E-05 2 0.1311695E-05 3 0.4957198E-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 4 -3 0 0.5226007E-09 1 0.5973714E-06 2 0.1744888E-06 3 0.1338205E-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 4 -2 0 0.2317880E-16 1 0.5003994E-06 2 0.6704354E-06 3 0.7634198E-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 4 -1 0 0.5037618E-19 1 0.1697030E-04 2 0.2672787E-05 3 0.1455046E-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 4 0 0 0.5110334E-04 1 0.4138460E-04 2 0.2193028E-05 3 0.1244019E-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 4 1 0 0.4263189E-19 1 0.1697030E-04 2 0.2672787E-05 3 0.1455046E-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 4 2 0 0.2438316E-16 1 0.5003993E-06 2 0.6704354E-06 3 0.7634198E-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 4 3 0 0.5226008E-09 1 0.5973714E-06 2 0.1744888E-06 3 0.1338205E-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 4 4 0 0.3776280E-16 1 0.1617843E-05 2 0.1311695E-05 3 0.4957196E-08 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 sum of the probabilities = 0.9944024 average vibrational energy (ev) = 0.000000 average rotational energy (ev) = 0.005637 average diffraction energy (ev) = 0.008036 the reaction probability = 0.5597610D-02 $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ total energy = -0.46222745D+01 trans energy = 0.26428571D+00 trans energy in z = 0.26428571D+00 total momentum = 0.84480953D+01 $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ ************************************ rotation-diffraction summed probabilities ************************************ v probability av edif av erot 0 0.1002737E+01 0.1446014E-01 0.1021871E-01 1 0.0000000E+00 0.0000000E+00 0.0000000E+00 ************************************ diffraction summed probabilities ************************************ v irot j m probability 0 21 0 0 0.7708728E+00 0 13 2 -2 0.3059986E-02 0 17 2 -1 0.4246180E-01 0 22 2 0 0.1387022E+00 0 26 2 1 0.4246180E-01 0 30 2 2 0.3059986E-02 0 7 4 -4 0.3362196E-05 0 10 4 -3 0.2476886E-05 0 14 4 -2 0.2330003E-04 0 18 4 -1 0.3053037E-03 0 23 4 0 0.1449628E-02 0 27 4 1 0.3053037E-03 0 31 4 2 0.2330003E-04 0 34 4 3 0.2476886E-05 0 37 4 4 0.3362196E-05 0 3 6 -6 0.0000000E+00 0 5 6 -5 0.0000000E+00 0 8 6 -4 0.0000000E+00 0 11 6 -3 0.0000000E+00 0 15 6 -2 0.0000000E+00 0 19 6 -1 0.0000000E+00 0 24 6 0 0.0000000E+00 0 28 6 1 0.0000000E+00 0 32 6 2 0.0000000E+00 0 35 6 3 0.0000000E+00 0 38 6 4 0.0000000E+00 0 40 6 5 0.0000000E+00 0 42 6 6 0.0000000E+00 0 1 8 -8 0.0000000E+00 0 2 8 -7 0.0000000E+00 0 4 8 -6 0.0000000E+00 0 6 8 -5 0.0000000E+00 0 9 8 -4 0.0000000E+00 0 12 8 -3 0.0000000E+00 0 16 8 -2 0.0000000E+00 0 20 8 -1 0.0000000E+00 0 25 8 0 0.0000000E+00 0 29 8 1 0.0000000E+00 0 33 8 2 0.0000000E+00 0 36 8 3 0.0000000E+00 0 39 8 4 0.0000000E+00 0 41 8 5 0.0000000E+00 0 43 8 6 0.0000000E+00 0 44 8 7 0.0000000E+00 0 45 8 8 0.0000000E+00 1 21 0 0 0.0000000E+00 1 13 2 -2 0.0000000E+00 1 17 2 -1 0.0000000E+00 1 22 2 0 0.0000000E+00 1 26 2 1 0.0000000E+00 1 30 2 2 0.0000000E+00 1 7 4 -4 0.0000000E+00 1 10 4 -3 0.0000000E+00 1 14 4 -2 0.0000000E+00 1 18 4 -1 0.0000000E+00 1 23 4 0 0.0000000E+00 1 27 4 1 0.0000000E+00 1 31 4 2 0.0000000E+00 1 34 4 3 0.0000000E+00 1 37 4 4 0.0000000E+00 1 3 6 -6 0.0000000E+00 1 5 6 -5 0.0000000E+00 1 8 6 -4 0.0000000E+00 1 11 6 -3 0.0000000E+00 1 15 6 -2 0.0000000E+00 1 19 6 -1 0.0000000E+00 1 24 6 0 0.0000000E+00 1 28 6 1 0.0000000E+00 1 32 6 2 0.0000000E+00 1 35 6 3 0.0000000E+00 1 38 6 4 0.0000000E+00 1 40 6 5 0.0000000E+00 1 42 6 6 0.0000000E+00 1 1 8 -8 0.0000000E+00 1 2 8 -7 0.0000000E+00 1 4 8 -6 0.0000000E+00 1 6 8 -5 0.0000000E+00 1 9 8 -4 0.0000000E+00 1 12 8 -3 0.0000000E+00 1 16 8 -2 0.0000000E+00 1 20 8 -1 0.0000000E+00 1 25 8 0 0.0000000E+00 1 29 8 1 0.0000000E+00 1 33 8 2 0.0000000E+00 1 36 8 3 0.0000000E+00 1 39 8 4 0.0000000E+00 1 41 8 5 0.0000000E+00 1 43 8 6 0.0000000E+00 1 44 8 7 0.0000000E+00 1 45 8 8 0.0000000E+00 ************************************ probabilities as function of diffraction order ************************************ v, j, mj = 0 0 0 0 0.1907695E+00 1 0.2813860E+00 2 0.2683034E+00 3 0.2979560E-01 4 0.6161927E-03 5 0.1991132E-05 6 0.1240469E-06 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 2 -2 0 0.1143458E-15 1 0.2618353E-02 2 0.4198656E-03 3 0.1897281E-04 4 0.2552198E-05 5 0.2424021E-06 6 0.3282567E-10 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 2 -1 0 0.4816701E-17 1 0.3051476E-01 2 0.1114456E-01 3 0.7967472E-03 4 0.5568312E-05 5 0.1607617E-06 6 0.4287835E-10 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 2 0 0 0.6032040E-01 1 0.3144752E-01 2 0.4098689E-01 3 0.5843346E-02 4 0.1035919E-03 5 0.4232535E-06 6 0.1984558E-10 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 2 1 0 0.2443380E-17 1 0.3051476E-01 2 0.1114456E-01 3 0.7967472E-03 4 0.5568313E-05 5 0.1607617E-06 6 0.4287830E-10 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 2 2 0 0.9624869E-17 1 0.2618353E-02 2 0.4198656E-03 3 0.1897282E-04 4 0.2552198E-05 5 0.2424021E-06 6 0.3282569E-10 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 -4 0 0.7577713E-16 1 0.2690652E-05 2 0.3465031E-06 3 0.2898584E-06 4 0.3518297E-07 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 -3 0 0.1638314E-08 1 0.7626327E-06 2 0.9422588E-06 3 0.6984905E-06 4 0.7186546E-07 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 -2 0 0.1052685E-16 1 0.1013738E-04 2 0.1268949E-04 3 0.2037067E-06 4 0.2694553E-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 4 -1 0 0.1439273E-16 1 0.2391310E-03 2 0.6225538E-04 3 0.3809613E-05 4 0.1076438E-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 4 0 0 0.6161910E-03 1 0.7076899E-03 2 0.1204754E-03 3 0.5097192E-05 4 0.1746586E-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 4 1 0 0.1120954E-16 1 0.2391310E-03 2 0.6225538E-04 3 0.3809612E-05 4 0.1076438E-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 4 2 0 0.5704637E-17 1 0.1013738E-04 2 0.1268949E-04 3 0.2037067E-06 4 0.2694553E-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 4 3 0 0.1638330E-08 1 0.7626329E-06 2 0.9422588E-06 3 0.6984905E-06 4 0.7186546E-07 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 4 0 0.6728346E-16 1 0.2690652E-05 2 0.3465032E-06 3 0.2898584E-06 4 0.3518296E-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 = 1.0027370 average vibrational energy (ev) = 0.000000 average rotational energy (ev) = 0.010219 average diffraction energy (ev) = 0.014460 the reaction probability = -0.2737018D-02 $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ total energy = -0.45651317D+01 trans energy = 0.32142857D+00 trans energy in z = 0.32142857D+00 total momentum = 0.93167448D+01 $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ ************************************ rotation-diffraction summed probabilities ************************************ v probability av edif av erot 0 0.9997603E+00 0.2296227E-01 0.1166553E-01 1 0.0000000E+00 0.0000000E+00 0.0000000E+00 ************************************ diffraction summed probabilities ************************************ v irot j m probability 0 21 0 0 0.7496275E+00 0 13 2 -2 0.7178718E-02 0 17 2 -1 0.6046799E-01 0 22 2 0 0.1064361E+00 0 26 2 1 0.6046799E-01 0 30 2 2 0.7178718E-02 0 7 4 -4 0.2642030E-05 0 10 4 -3 0.1152932E-04 0 14 4 -2 0.2203862E-03 0 18 4 -1 0.2036850E-02 0 23 4 0 0.3859685E-02 0 27 4 1 0.2036850E-02 0 31 4 2 0.2203862E-03 0 34 4 3 0.1152933E-04 0 37 4 4 0.2642031E-05 0 3 6 -6 0.2486749E-07 0 5 6 -5 0.5958888E-09 0 8 6 -4 0.5701524E-08 0 11 6 -3 0.9415763E-08 0 15 6 -2 0.3658898E-07 0 19 6 -1 0.1476098E-06 0 24 6 0 0.2664482E-06 0 28 6 1 0.1476098E-06 0 32 6 2 0.3658898E-07 0 35 6 3 0.9415761E-08 0 38 6 4 0.5701525E-08 0 40 6 5 0.5958885E-09 0 42 6 6 0.2486749E-07 0 1 8 -8 0.0000000E+00 0 2 8 -7 0.0000000E+00 0 4 8 -6 0.0000000E+00 0 6 8 -5 0.0000000E+00 0 9 8 -4 0.0000000E+00 0 12 8 -3 0.0000000E+00 0 16 8 -2 0.0000000E+00 0 20 8 -1 0.0000000E+00 0 25 8 0 0.0000000E+00 0 29 8 1 0.0000000E+00 0 33 8 2 0.0000000E+00 0 36 8 3 0.0000000E+00 0 39 8 4 0.0000000E+00 0 41 8 5 0.0000000E+00 0 43 8 6 0.0000000E+00 0 44 8 7 0.0000000E+00 0 45 8 8 0.0000000E+00 1 21 0 0 0.0000000E+00 1 13 2 -2 0.0000000E+00 1 17 2 -1 0.0000000E+00 1 22 2 0 0.0000000E+00 1 26 2 1 0.0000000E+00 1 30 2 2 0.0000000E+00 1 7 4 -4 0.0000000E+00 1 10 4 -3 0.0000000E+00 1 14 4 -2 0.0000000E+00 1 18 4 -1 0.0000000E+00 1 23 4 0 0.0000000E+00 1 27 4 1 0.0000000E+00 1 31 4 2 0.0000000E+00 1 34 4 3 0.0000000E+00 1 37 4 4 0.0000000E+00 1 3 6 -6 0.0000000E+00 1 5 6 -5 0.0000000E+00 1 8 6 -4 0.0000000E+00 1 11 6 -3 0.0000000E+00 1 15 6 -2 0.0000000E+00 1 19 6 -1 0.0000000E+00 1 24 6 0 0.0000000E+00 1 28 6 1 0.0000000E+00 1 32 6 2 0.0000000E+00 1 35 6 3 0.0000000E+00 1 38 6 4 0.0000000E+00 1 40 6 5 0.0000000E+00 1 42 6 6 0.0000000E+00 1 1 8 -8 0.0000000E+00 1 2 8 -7 0.0000000E+00 1 4 8 -6 0.0000000E+00 1 6 8 -5 0.0000000E+00 1 9 8 -4 0.0000000E+00 1 12 8 -3 0.0000000E+00 1 16 8 -2 0.0000000E+00 1 20 8 -1 0.0000000E+00 1 25 8 0 0.0000000E+00 1 29 8 1 0.0000000E+00 1 33 8 2 0.0000000E+00 1 36 8 3 0.0000000E+00 1 39 8 4 0.0000000E+00 1 41 8 5 0.0000000E+00 1 43 8 6 0.0000000E+00 1 44 8 7 0.0000000E+00 1 45 8 8 0.0000000E+00 ************************************ probabilities as function of diffraction order ************************************ v, j, mj = 0 0 0 0 0.2416560E+00 1 0.4465590E-01 2 0.3417875E+00 3 0.1146159E+00 4 0.6840874E-02 5 0.7123664E-04 6 0.1624502E-06 7 0.7577790E-08 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 2 -2 0 0.1317208E-14 1 0.5315469E-02 2 0.1622994E-02 3 0.2304674E-03 4 0.9474077E-05 5 0.2526855E-06 6 0.5996445E-07 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 2 -1 0 0.2495474E-17 1 0.3656106E-01 2 0.2127266E-01 3 0.2583939E-02 4 0.4942783E-04 5 0.7790523E-06 6 0.1258289E-06 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 2 0 0 0.2665066E-01 1 0.8123508E-02 2 0.4775600E-01 3 0.2252812E-01 4 0.1364972E-02 5 0.1267479E-04 6 0.1751528E-06 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 2 1 0 0.5271016E-16 1 0.3656106E-01 2 0.2127266E-01 3 0.2583939E-02 4 0.4942783E-04 5 0.7790522E-06 6 0.1258288E-06 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 2 2 0 0.8629746E-15 1 0.5315469E-02 2 0.1622994E-02 3 0.2304675E-03 4 0.9474082E-05 5 0.2526856E-06 6 0.5996446E-07 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 -4 0 0.8002810E-16 1 0.1114499E-05 2 0.1177665E-05 3 0.1935085E-06 4 0.1451917E-06 5 0.1116656E-07 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 -3 0 0.3622494E-07 1 0.4182426E-05 2 0.6729551E-05 3 0.3581082E-06 4 0.1782891E-06 5 0.4472135E-07 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 -2 0 0.3417459E-16 1 0.1199436E-03 2 0.9078092E-04 3 0.9100900E-05 4 0.4766353E-06 5 0.8416491E-07 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 -1 0 0.7720404E-17 1 0.1521382E-02 2 0.4726502E-03 3 0.4117940E-04 4 0.1609026E-05 5 0.2899233E-07 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 0 0 0.1807871E-02 1 0.1803944E-02 2 0.2169416E-03 3 0.2920905E-04 4 0.1600762E-05 5 0.1191074E-06 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 1 0 0.1600643E-16 1 0.1521382E-02 2 0.4726502E-03 3 0.4117940E-04 4 0.1609026E-05 5 0.2899233E-07 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 2 0 0.1044871E-15 1 0.1199436E-03 2 0.9078091E-04 3 0.9100901E-05 4 0.4766354E-06 5 0.8416491E-07 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 3 0 0.3622547E-07 1 0.4182429E-05 2 0.6729554E-05 3 0.3581081E-06 4 0.1782892E-06 5 0.4472134E-07 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 4 0 0.3592321E-16 1 0.1114499E-05 2 0.1177665E-05 3 0.1935086E-06 4 0.1451917E-06 5 0.1116656E-07 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 -6 0 0.7701653E-08 1 0.1693339E-07 2 0.2324504E-09 3 0.0000000E+00 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 -5 0 0.1286451E-16 1 0.4757334E-09 2 0.1201554E-09 3 0.0000000E+00 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 -4 0 0.3303679E-17 1 0.5637999E-08 2 0.6352510E-10 3 0.0000000E+00 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 -3 0 0.5192542E-08 1 0.3842662E-08 2 0.3805596E-09 3 0.0000000E+00 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 -2 0 0.1979020E-16 1 0.3510645E-07 2 0.1482534E-08 3 0.0000000E+00 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 -1 0 0.1478188E-17 1 0.1402480E-06 2 0.7361820E-08 3 0.0000000E+00 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 0 0 0.5485048E-07 1 0.2105481E-06 2 0.1049646E-08 3 0.0000000E+00 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 1 0 0.6613786E-18 1 0.1402480E-06 2 0.7361820E-08 3 0.0000000E+00 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 2 0 0.1520978E-16 1 0.3510644E-07 2 0.1482535E-08 3 0.0000000E+00 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 3 0 0.5192544E-08 1 0.3842658E-08 2 0.3805595E-09 3 0.0000000E+00 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 4 0 0.3752062E-17 1 0.5638000E-08 2 0.6352499E-10 3 0.0000000E+00 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 5 0 0.1478295E-16 1 0.4757332E-09 2 0.1201553E-09 3 0.0000000E+00 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 6 0 0.7701655E-08 1 0.1693339E-07 2 0.2324504E-09 3 0.0000000E+00 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 sum of the probabilities = 0.9997603 average vibrational energy (ev) = 0.000000 average rotational energy (ev) = 0.011666 average diffraction energy (ev) = 0.022962 the reaction probability = 0.2397158D-03 $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ total energy = -0.45079888D+01 trans energy = 0.37857143D+00 trans energy in z = 0.37857143D+00 total momentum = 0.10111041D+02 $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ ************************************ rotation-diffraction summed probabilities ************************************ v probability av edif av erot 0 0.9994556E+00 0.3256700E-01 0.1491022E-01 1 0.0000000E+00 0.0000000E+00 0.0000000E+00 ************************************ diffraction summed probabilities ************************************ v irot j m probability 0 21 0 0 0.7062088E+00 0 13 2 -2 0.1277367E-01 0 17 2 -1 0.6187663E-01 0 22 2 0 0.1217496E+00 0 26 2 1 0.6187663E-01 0 30 2 2 0.1277366E-01 0 7 4 -4 0.6350772E-05 0 10 4 -3 0.6827656E-04 0 14 4 -2 0.1184823E-02 0 18 4 -1 0.6168109E-02 0 23 4 0 0.7334006E-02 0 27 4 1 0.6168109E-02 0 31 4 2 0.1184823E-02 0 34 4 3 0.6827663E-04 0 37 4 4 0.6350764E-05 0 3 6 -6 0.1878871E-06 0 5 6 -5 0.1384169E-07 0 8 6 -4 0.6107460E-07 0 11 6 -3 0.2226544E-06 0 15 6 -2 0.6922501E-06 0 19 6 -1 0.1199943E-05 0 24 6 0 0.2697538E-05 0 28 6 1 0.1199943E-05 0 32 6 2 0.6922500E-06 0 35 6 3 0.2226545E-06 0 38 6 4 0.6107451E-07 0 40 6 5 0.1384169E-07 0 42 6 6 0.1878871E-06 0 1 8 -8 0.0000000E+00 0 2 8 -7 0.0000000E+00 0 4 8 -6 0.0000000E+00 0 6 8 -5 0.0000000E+00 0 9 8 -4 0.0000000E+00 0 12 8 -3 0.0000000E+00 0 16 8 -2 0.0000000E+00 0 20 8 -1 0.0000000E+00 0 25 8 0 0.0000000E+00 0 29 8 1 0.0000000E+00 0 33 8 2 0.0000000E+00 0 36 8 3 0.0000000E+00 0 39 8 4 0.0000000E+00 0 41 8 5 0.0000000E+00 0 43 8 6 0.0000000E+00 0 44 8 7 0.0000000E+00 0 45 8 8 0.0000000E+00 1 21 0 0 0.0000000E+00 1 13 2 -2 0.0000000E+00 1 17 2 -1 0.0000000E+00 1 22 2 0 0.0000000E+00 1 26 2 1 0.0000000E+00 1 30 2 2 0.0000000E+00 1 7 4 -4 0.0000000E+00 1 10 4 -3 0.0000000E+00 1 14 4 -2 0.0000000E+00 1 18 4 -1 0.0000000E+00 1 23 4 0 0.0000000E+00 1 27 4 1 0.0000000E+00 1 31 4 2 0.0000000E+00 1 34 4 3 0.0000000E+00 1 37 4 4 0.0000000E+00 1 3 6 -6 0.0000000E+00 1 5 6 -5 0.0000000E+00 1 8 6 -4 0.0000000E+00 1 11 6 -3 0.0000000E+00 1 15 6 -2 0.0000000E+00 1 19 6 -1 0.0000000E+00 1 24 6 0 0.0000000E+00 1 28 6 1 0.0000000E+00 1 32 6 2 0.0000000E+00 1 35 6 3 0.0000000E+00 1 38 6 4 0.0000000E+00 1 40 6 5 0.0000000E+00 1 42 6 6 0.0000000E+00 1 1 8 -8 0.0000000E+00 1 2 8 -7 0.0000000E+00 1 4 8 -6 0.0000000E+00 1 6 8 -5 0.0000000E+00 1 9 8 -4 0.0000000E+00 1 12 8 -3 0.0000000E+00 1 16 8 -2 0.0000000E+00 1 20 8 -1 0.0000000E+00 1 25 8 0 0.0000000E+00 1 29 8 1 0.0000000E+00 1 33 8 2 0.0000000E+00 1 36 8 3 0.0000000E+00 1 39 8 4 0.0000000E+00 1 41 8 5 0.0000000E+00 1 43 8 6 0.0000000E+00 1 44 8 7 0.0000000E+00 1 45 8 8 0.0000000E+00 ************************************ probabilities as function of diffraction order ************************************ v, j, mj = 0 0 0 0 0.1990669E+00 1 0.1486135E-01 2 0.2338941E+00 3 0.2236606E+00 4 0.3376637E-01 5 0.9545809E-03 6 0.4923537E-05 7 0.7856870E-07 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 2 -2 0 0.1531186E-13 1 0.7954336E-02 2 0.3513995E-02 3 0.1181847E-02 4 0.1211105E-03 5 0.2189727E-05 6 0.1850948E-06 7 0.2178540E-08 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 2 -1 0 0.1062199E-14 1 0.3130816E-01 2 0.2420848E-01 3 0.6081380E-02 4 0.2738764E-03 5 0.4497728E-05 6 0.2199285E-06 7 0.1902623E-07 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 2 0 0 0.2982936E-01 1 0.3669051E-02 2 0.3423975E-01 3 0.4603668E-01 4 0.7769081E-02 5 0.2049108E-03 6 0.7522027E-06 7 0.2864253E-08 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 2 1 0 0.1337723E-15 1 0.3130815E-01 2 0.2420848E-01 3 0.6081380E-02 4 0.2738764E-03 5 0.4497726E-05 6 0.2199283E-06 7 0.1902622E-07 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 2 2 0 0.1240983E-13 1 0.7954336E-02 2 0.3513994E-02 3 0.1181847E-02 4 0.1211105E-03 5 0.2189732E-05 6 0.1850950E-06 7 0.2178534E-08 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 -4 0 0.5988657E-15 1 0.4332408E-05 2 0.1006444E-05 3 0.5918534E-06 4 0.3335512E-06 5 0.8354752E-07 6 0.2968165E-08 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 -3 0 0.1452580E-07 1 0.1801597E-04 2 0.4716050E-04 3 0.1033820E-05 4 0.1705751E-05 5 0.3420887E-06 6 0.3904485E-08 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 -2 0 0.1011516E-14 1 0.6891409E-03 2 0.4445379E-03 3 0.4970461E-04 4 0.8786483E-06 5 0.5478687E-06 6 0.1330302E-07 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 -1 0 0.8269984E-17 1 0.4820845E-02 2 0.1215002E-02 3 0.1241186E-03 4 0.7644216E-05 5 0.4584932E-06 6 0.4090514E-07 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 0 0 0.3963419E-02 1 0.3082139E-02 2 0.1394994E-03 3 0.1309774E-03 4 0.1684088E-04 5 0.1127792E-05 6 0.3197966E-08 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 1 0 0.4489654E-16 1 0.4820845E-02 2 0.1215002E-02 3 0.1241186E-03 4 0.7644216E-05 5 0.4584933E-06 6 0.4090513E-07 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 2 0 0.1237593E-14 1 0.6891409E-03 2 0.4445378E-03 3 0.4970460E-04 4 0.8786507E-06 5 0.5478690E-06 6 0.1330303E-07 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 3 0 0.1452482E-07 1 0.1801598E-04 2 0.4716056E-04 3 0.1033824E-05 4 0.1705752E-05 5 0.3420885E-06 6 0.3904487E-08 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 4 0 0.5045379E-15 1 0.4332411E-05 2 0.1006441E-05 3 0.5918462E-06 4 0.3335502E-06 5 0.8354744E-07 6 0.2968162E-08 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 -6 0 0.1927917E-07 1 0.1345976E-06 2 0.2411917E-07 3 0.9891172E-08 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 -5 0 0.7854882E-17 1 0.2777721E-08 2 0.5657084E-08 3 0.5406881E-08 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 -4 0 0.2596170E-16 1 0.9721828E-08 2 0.3033889E-07 3 0.2101388E-07 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 -3 0 0.4001873E-08 1 0.8159115E-08 2 0.6766347E-07 3 0.1428300E-06 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 -2 0 0.1595556E-16 1 0.2467210E-06 2 0.3339069E-06 3 0.1116222E-06 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 -1 0 0.5116931E-17 1 0.9513881E-06 2 0.1814869E-06 3 0.6706758E-07 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 0 0 0.6976652E-06 1 0.1452444E-05 2 0.4484919E-06 3 0.9893703E-07 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 1 0 0.4743105E-17 1 0.9513881E-06 2 0.1814868E-06 3 0.6706757E-07 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 2 0 0.1918506E-17 1 0.2467210E-06 2 0.3339068E-06 3 0.1116222E-06 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 3 0 0.4001899E-08 1 0.8159145E-08 2 0.6766341E-07 3 0.1428300E-06 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 4 0 0.2391504E-16 1 0.9721814E-08 2 0.3033884E-07 3 0.2101385E-07 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 5 0 0.7921656E-17 1 0.2777719E-08 2 0.5657091E-08 3 0.5406879E-08 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 6 0 0.1927917E-07 1 0.1345976E-06 2 0.2411916E-07 3 0.9891170E-08 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 sum of the probabilities = 0.9994556 average vibrational energy (ev) = 0.000000 average rotational energy (ev) = 0.014910 average diffraction energy (ev) = 0.032567 the reaction probability = 0.5444229D-03 $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ total energy = -0.44508460D+01 trans energy = 0.43571429D+00 trans energy in z = 0.43571429D+00 total momentum = 0.10847330D+02 $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ ************************************ rotation-diffraction summed probabilities ************************************ v probability av edif av erot 0 0.1001760E+01 0.4202733E-01 0.2166150E-01 1 0.0000000E+00 0.0000000E+00 0.0000000E+00 ************************************ diffraction summed probabilities ************************************ v irot j m probability 0 21 0 0 0.6270971E+00 0 13 2 -2 0.1607039E-01 0 17 2 -1 0.5444151E-01 0 22 2 0 0.1787355E+00 0 26 2 1 0.5444150E-01 0 30 2 2 0.1607039E-01 0 7 4 -4 0.2223405E-04 0 10 4 -3 0.2405135E-03 0 14 4 -2 0.3437088E-02 0 18 4 -1 0.1294348E-01 0 23 4 0 0.2148090E-01 0 27 4 1 0.1294348E-01 0 31 4 2 0.3437088E-02 0 34 4 3 0.2405138E-03 0 37 4 4 0.2223398E-04 0 3 6 -6 0.1638928E-06 0 5 6 -5 0.4915546E-07 0 8 6 -4 0.1961232E-06 0 11 6 -3 0.6713277E-06 0 15 6 -2 0.5031143E-05 0 19 6 -1 0.2670379E-04 0 24 6 0 0.7098828E-04 0 28 6 1 0.2670379E-04 0 32 6 2 0.5031142E-05 0 35 6 3 0.6713285E-06 0 38 6 4 0.1961236E-06 0 40 6 5 0.4915546E-07 0 42 6 6 0.1638929E-06 0 1 8 -8 0.0000000E+00 0 2 8 -7 0.0000000E+00 0 4 8 -6 0.0000000E+00 0 6 8 -5 0.0000000E+00 0 9 8 -4 0.0000000E+00 0 12 8 -3 0.0000000E+00 0 16 8 -2 0.0000000E+00 0 20 8 -1 0.0000000E+00 0 25 8 0 0.0000000E+00 0 29 8 1 0.0000000E+00 0 33 8 2 0.0000000E+00 0 36 8 3 0.0000000E+00 0 39 8 4 0.0000000E+00 0 41 8 5 0.0000000E+00 0 43 8 6 0.0000000E+00 0 44 8 7 0.0000000E+00 0 45 8 8 0.0000000E+00 1 21 0 0 0.0000000E+00 1 13 2 -2 0.0000000E+00 1 17 2 -1 0.0000000E+00 1 22 2 0 0.0000000E+00 1 26 2 1 0.0000000E+00 1 30 2 2 0.0000000E+00 1 7 4 -4 0.0000000E+00 1 10 4 -3 0.0000000E+00 1 14 4 -2 0.0000000E+00 1 18 4 -1 0.0000000E+00 1 23 4 0 0.0000000E+00 1 27 4 1 0.0000000E+00 1 31 4 2 0.0000000E+00 1 34 4 3 0.0000000E+00 1 37 4 4 0.0000000E+00 1 3 6 -6 0.0000000E+00 1 5 6 -5 0.0000000E+00 1 8 6 -4 0.0000000E+00 1 11 6 -3 0.0000000E+00 1 15 6 -2 0.0000000E+00 1 19 6 -1 0.0000000E+00 1 24 6 0 0.0000000E+00 1 28 6 1 0.0000000E+00 1 32 6 2 0.0000000E+00 1 35 6 3 0.0000000E+00 1 38 6 4 0.0000000E+00 1 40 6 5 0.0000000E+00 1 42 6 6 0.0000000E+00 1 1 8 -8 0.0000000E+00 1 2 8 -7 0.0000000E+00 1 4 8 -6 0.0000000E+00 1 6 8 -5 0.0000000E+00 1 9 8 -4 0.0000000E+00 1 12 8 -3 0.0000000E+00 1 16 8 -2 0.0000000E+00 1 20 8 -1 0.0000000E+00 1 25 8 0 0.0000000E+00 1 29 8 1 0.0000000E+00 1 33 8 2 0.0000000E+00 1 36 8 3 0.0000000E+00 1 39 8 4 0.0000000E+00 1 41 8 5 0.0000000E+00 1 43 8 6 0.0000000E+00 1 44 8 7 0.0000000E+00 1 45 8 8 0.0000000E+00 ************************************ probabilities as function of diffraction order ************************************ v, j, mj = 0 0 0 0 0.1055733E+00 1 0.5228146E-01 2 0.1168953E+00 3 0.2599511E+00 4 0.8638356E-01 5 0.5932194E-02 6 0.7968817E-04 7 0.3959435E-06 8 0.3535912E-08 9 0.0000000E+00 v, j, mj = 0 2 -2 0 0.1663331E-12 1 0.8967319E-02 2 0.4277405E-02 3 0.2241577E-02 4 0.5502604E-03 5 0.3336932E-04 6 0.4413258E-06 7 0.1835573E-07 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 2 -1 0 0.1156285E-13 1 0.2810634E-01 2 0.1716761E-01 3 0.8033641E-02 4 0.1108386E-02 5 0.2507493E-04 6 0.4157243E-06 7 0.5028853E-07 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 2 0 0 0.5471699E-01 1 0.5532842E-02 2 0.3011842E-01 3 0.6368146E-01 4 0.2317621E-01 5 0.1496175E-02 6 0.1323771E-04 7 0.1481200E-06 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 2 1 0 0.4283952E-15 1 0.2810633E-01 2 0.1716760E-01 3 0.8033640E-02 4 0.1108386E-02 5 0.2507491E-04 6 0.4157246E-06 7 0.5028850E-07 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 2 2 0 0.1038402E-12 1 0.8967321E-02 2 0.4277402E-02 3 0.2241576E-02 4 0.5502604E-03 5 0.3336936E-04 6 0.4413280E-06 7 0.1835571E-07 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 -4 0 0.8944173E-14 1 0.1303050E-04 2 0.7461279E-05 3 0.1234400E-05 4 0.3141246E-06 5 0.1783151E-06 6 0.1543749E-07 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 -3 0 0.4457260E-06 1 0.7521434E-04 2 0.1571011E-03 3 0.5900372E-05 4 0.1271308E-05 5 0.5326242E-06 6 0.4807878E-07 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 -2 0 0.6009429E-14 1 0.2276822E-02 2 0.9919647E-03 3 0.1608914E-03 4 0.6912647E-05 5 0.4218516E-06 6 0.7615665E-07 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 -1 0 0.8562707E-15 1 0.1135180E-01 2 0.1437728E-02 3 0.1263326E-03 4 0.2601746E-04 5 0.1508818E-05 6 0.9356701E-07 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 0 0 0.8974390E-02 1 0.9286111E-02 2 0.2127379E-02 3 0.9362057E-03 4 0.1513504E-03 5 0.5421941E-05 6 0.3953133E-07 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 1 0 0.2560052E-18 1 0.1135180E-01 2 0.1437727E-02 3 0.1263326E-03 4 0.2601745E-04 5 0.1508818E-05 6 0.9356676E-07 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 2 0 0.3471928E-14 1 0.2276822E-02 2 0.9919646E-03 3 0.1608912E-03 4 0.6912662E-05 5 0.4218518E-06 6 0.7615666E-07 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 3 0 0.4456715E-06 1 0.7521432E-04 2 0.1571013E-03 3 0.5900445E-05 4 0.1271317E-05 5 0.5326241E-06 6 0.4807889E-07 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 4 0 0.1413381E-13 1 0.1303049E-04 2 0.7461297E-05 3 0.1234324E-05 4 0.3141163E-06 5 0.1783146E-06 6 0.1543753E-07 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 -6 0 0.7252766E-07 1 0.8141372E-08 2 0.3417919E-07 3 0.3943350E-07 4 0.9611071E-08 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 -5 0 0.3515399E-16 1 0.7457677E-08 2 0.1243446E-07 3 0.1379896E-07 4 0.1546436E-07 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 -4 0 0.1044878E-16 1 0.1978575E-07 2 0.3889490E-07 3 0.3996356E-07 4 0.9747896E-07 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 -3 0 0.1538135E-07 1 0.5943387E-07 2 0.2877891E-06 3 0.1670876E-06 4 0.1416359E-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 6 -2 0 0.2423549E-16 1 0.2454750E-05 2 0.2240267E-05 3 0.2439261E-06 4 0.9219917E-07 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 -1 0 0.1968269E-18 1 0.2067572E-04 2 0.5656934E-05 3 0.3033910E-06 4 0.6774609E-07 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 0 0 0.1994009E-04 1 0.4043859E-04 2 0.9751174E-05 3 0.6074240E-06 4 0.2509942E-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 6 1 0 0.1279618E-17 1 0.2067572E-04 2 0.5656935E-05 3 0.3033913E-06 4 0.6774609E-07 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 2 0 0.9663214E-17 1 0.2454750E-05 2 0.2240267E-05 3 0.2439254E-06 4 0.9219909E-07 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 3 0 0.1538176E-07 1 0.5943358E-07 2 0.2877893E-06 3 0.1670878E-06 4 0.1416360E-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 6 4 0 0.2654949E-16 1 0.1978589E-07 2 0.3889537E-07 3 0.3996343E-07 4 0.9747896E-07 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 5 0 0.1717042E-16 1 0.7457679E-08 2 0.1243442E-07 3 0.1379902E-07 4 0.1546434E-07 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 6 0 0.7252782E-07 1 0.8141245E-08 2 0.3417923E-07 3 0.3943349E-07 4 0.9611079E-08 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 sum of the probabilities = 1.0017605 average vibrational energy (ev) = 0.000000 average rotational energy (ev) = 0.021662 average diffraction energy (ev) = 0.042027 the reaction probability = -0.1760495D-02 $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ total energy = -0.43937031D+01 trans energy = 0.49285714D+00 trans energy in z = 0.49285714D+00 total momentum = 0.11536724D+02 $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ ************************************ rotation-diffraction summed probabilities ************************************ v probability av edif av erot 0 0.1000987E+01 0.4995517E-01 0.3014191E-01 1 0.0000000E+00 0.0000000E+00 0.0000000E+00 ************************************ diffraction summed probabilities ************************************ v irot j m probability 0 21 0 0 0.5360019E+00 0 13 2 -2 0.1638921E-01 0 17 2 -1 0.4669116E-01 0 22 2 0 0.2395138E+00 0 26 2 1 0.4669115E-01 0 30 2 2 0.1638920E-01 0 7 4 -4 0.7197727E-04 0 10 4 -3 0.5766758E-03 0 14 4 -2 0.6731960E-02 0 18 4 -1 0.2354515E-01 0 23 4 0 0.3637016E-01 0 27 4 1 0.2354515E-01 0 31 4 2 0.6731960E-02 0 34 4 3 0.5766765E-03 0 37 4 4 0.7197746E-04 0 3 6 -6 0.1561431E-06 0 5 6 -5 0.8630479E-07 0 8 6 -4 0.4989395E-06 0 11 6 -3 0.4891385E-05 0 15 6 -2 0.5357955E-04 0 19 6 -1 0.2448843E-03 0 24 6 0 0.4803160E-03 0 28 6 1 0.2448844E-03 0 32 6 2 0.5357954E-04 0 35 6 3 0.4891401E-05 0 38 6 4 0.4989365E-06 0 40 6 5 0.8630454E-07 0 42 6 6 0.1561424E-06 0 1 8 -8 0.9016954E-18 0 2 8 -7 0.6561978E-19 0 4 8 -6 0.1171031E-11 0 6 8 -5 0.1181995E-19 0 9 8 -4 0.5673662E-20 0 12 8 -3 0.3899405E-11 0 16 8 -2 0.1344474E-18 0 20 8 -1 0.1324107E-18 0 25 8 0 0.3573071E-09 0 29 8 1 0.1293622E-18 0 33 8 2 0.1620188E-18 0 36 8 3 0.3899241E-11 0 39 8 4 0.3156416E-19 0 41 8 5 0.2879007E-19 0 43 8 6 0.1170988E-11 0 44 8 7 0.5352734E-19 0 45 8 8 0.8819715E-18 1 21 0 0 0.0000000E+00 1 13 2 -2 0.0000000E+00 1 17 2 -1 0.0000000E+00 1 22 2 0 0.0000000E+00 1 26 2 1 0.0000000E+00 1 30 2 2 0.0000000E+00 1 7 4 -4 0.0000000E+00 1 10 4 -3 0.0000000E+00 1 14 4 -2 0.0000000E+00 1 18 4 -1 0.0000000E+00 1 23 4 0 0.0000000E+00 1 27 4 1 0.0000000E+00 1 31 4 2 0.0000000E+00 1 34 4 3 0.0000000E+00 1 37 4 4 0.0000000E+00 1 3 6 -6 0.0000000E+00 1 5 6 -5 0.0000000E+00 1 8 6 -4 0.0000000E+00 1 11 6 -3 0.0000000E+00 1 15 6 -2 0.0000000E+00 1 19 6 -1 0.0000000E+00 1 24 6 0 0.0000000E+00 1 28 6 1 0.0000000E+00 1 32 6 2 0.0000000E+00 1 35 6 3 0.0000000E+00 1 38 6 4 0.0000000E+00 1 40 6 5 0.0000000E+00 1 42 6 6 0.0000000E+00 1 1 8 -8 0.0000000E+00 1 2 8 -7 0.0000000E+00 1 4 8 -6 0.0000000E+00 1 6 8 -5 0.0000000E+00 1 9 8 -4 0.0000000E+00 1 12 8 -3 0.0000000E+00 1 16 8 -2 0.0000000E+00 1 20 8 -1 0.0000000E+00 1 25 8 0 0.0000000E+00 1 29 8 1 0.0000000E+00 1 33 8 2 0.0000000E+00 1 36 8 3 0.0000000E+00 1 39 8 4 0.0000000E+00 1 41 8 5 0.0000000E+00 1 43 8 6 0.0000000E+00 1 44 8 7 0.0000000E+00 1 45 8 8 0.0000000E+00 ************************************ probabilities as function of diffraction order ************************************ v, j, mj = 0 0 0 0 0.3552116E-01 1 0.6817155E-01 2 0.5691323E-01 3 0.2225637E+00 4 0.1325659E+00 5 0.1965765E-01 6 0.6055824E-03 7 0.2991256E-05 8 0.1561894E-07 9 0.0000000E+00 v, j, mj = 0 2 -2 0 0.1435563E-11 1 0.7763268E-02 2 0.4891332E-02 3 0.2323741E-02 4 0.1205848E-02 5 0.2000023E-03 6 0.4965894E-05 7 0.4707928E-07 8 0.2521598E-08 9 0.0000000E+00 v, j, mj = 0 2 -1 0 0.3642359E-13 1 0.2272867E-01 2 0.1607560E-01 3 0.5075304E-02 4 0.2651402E-02 5 0.1572943E-03 6 0.2676696E-05 7 0.2019891E-06 8 0.4836501E-08 9 0.0000000E+00 v, j, mj = 0 2 0 0 0.7127075E-01 1 0.9083912E-02 2 0.3905165E-01 3 0.7261929E-01 4 0.4160050E-01 5 0.5737210E-02 6 0.1493698E-03 7 0.1069214E-05 8 0.3875369E-08 9 0.0000000E+00 v, j, mj = 0 2 1 0 0.5112685E-14 1 0.2272867E-01 2 0.1607560E-01 3 0.5075303E-02 4 0.2651401E-02 5 0.1572942E-03 6 0.2676695E-05 7 0.2019886E-06 8 0.4836496E-08 9 0.0000000E+00 v, j, mj = 0 2 2 0 0.1162497E-11 1 0.7763268E-02 2 0.4891331E-02 3 0.2323734E-02 4 0.1205845E-02 5 0.2000021E-03 6 0.4965905E-05 7 0.4707896E-07 8 0.2521588E-08 9 0.0000000E+00 v, j, mj = 0 4 -4 0 0.8039964E-13 1 0.3361766E-04 2 0.3097716E-04 3 0.6546509E-05 4 0.5227544E-06 5 0.2688865E-06 6 0.4205348E-07 7 0.2252894E-08 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 -3 0 0.7546544E-06 1 0.2267862E-03 2 0.3333194E-03 3 0.1327885E-04 4 0.1739864E-05 5 0.6857733E-06 6 0.1059894E-06 7 0.5131805E-08 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 -2 0 0.1670414E-14 1 0.5484219E-02 2 0.1025676E-02 3 0.1971246E-03 4 0.2407153E-04 5 0.7722624E-06 6 0.7297042E-07 7 0.2415726E-07 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 -1 0 0.8448528E-14 1 0.2160537E-01 2 0.1814601E-02 3 0.3871057E-04 4 0.7800361E-04 5 0.8194398E-05 6 0.2212588E-06 7 0.5279906E-07 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 0 0 0.1565212E-01 1 0.1370832E-01 2 0.3624712E-02 3 0.2623144E-02 4 0.7110037E-03 5 0.5037677E-04 6 0.4625713E-06 7 0.1636049E-07 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 1 0 0.1934608E-14 1 0.2160537E-01 2 0.1814601E-02 3 0.3871039E-04 4 0.7800352E-04 5 0.8194392E-05 6 0.2212585E-06 7 0.5279897E-07 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 2 0 0.2191880E-14 1 0.5484219E-02 2 0.1025675E-02 3 0.1971241E-03 4 0.2407155E-04 5 0.7722685E-06 6 0.7297142E-07 7 0.2415721E-07 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 3 0 0.7549120E-06 1 0.2267861E-03 2 0.3333197E-03 3 0.1327906E-04 4 0.1739901E-05 5 0.6857693E-06 6 0.1059895E-06 7 0.5131838E-08 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 4 0 0.1024739E-12 1 0.3361726E-04 2 0.3097748E-04 3 0.6546689E-05 4 0.5228320E-06 5 0.2688879E-06 6 0.4205336E-07 7 0.2252876E-08 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 -6 0 0.4914427E-07 1 0.2301443E-07 2 0.3054652E-07 3 0.1636269E-07 4 0.3130271E-07 5 0.5772464E-08 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 -5 0 0.9753721E-16 1 0.3775269E-07 2 0.8369449E-08 3 0.1083570E-07 4 0.2236385E-07 5 0.6983102E-08 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 -4 0 0.3340654E-16 1 0.5579248E-07 2 0.2032984E-06 3 0.8387216E-07 4 0.9282135E-07 5 0.6315513E-07 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 -3 0 0.7469969E-07 1 0.1103395E-05 2 0.3097438E-05 3 0.3757363E-06 4 0.1499689E-06 5 0.9014717E-07 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 -2 0 0.8891856E-16 1 0.3005859E-04 2 0.2244652E-04 3 0.8917212E-06 4 0.1317805E-06 5 0.5093691E-07 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 -1 0 0.1637404E-15 1 0.1935209E-03 2 0.5022016E-04 3 0.9754445E-06 4 0.7397157E-07 5 0.9387446E-07 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 0 0 0.1314961E-03 1 0.2741229E-03 2 0.6892143E-04 3 0.5488383E-05 4 0.2332025E-06 5 0.5397639E-07 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 1 0 0.1753338E-16 1 0.1935209E-03 2 0.5022016E-04 3 0.9754464E-06 4 0.7397167E-07 5 0.9387431E-07 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 2 0 0.1724652E-15 1 0.3005859E-04 2 0.2244651E-04 3 0.8917192E-06 4 0.1317810E-06 5 0.5093688E-07 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 3 0 0.7470972E-07 1 0.1103396E-05 2 0.3097441E-05 3 0.3757375E-06 4 0.1499687E-06 5 0.9014725E-07 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 4 0 0.4118613E-16 1 0.5579193E-07 2 0.2032969E-06 3 0.8387113E-07 4 0.9282153E-07 5 0.6315499E-07 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 5 0 0.8767321E-17 1 0.3775266E-07 2 0.8369600E-08 3 0.1083536E-07 4 0.2236381E-07 5 0.6983107E-08 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 6 0 0.4914312E-07 1 0.2301553E-07 2 0.3054611E-07 3 0.1636241E-07 4 0.3130270E-07 5 0.5772505E-08 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 sum of the probabilities = 1.0009865 average vibrational energy (ev) = 0.000000 average rotational energy (ev) = 0.030142 average diffraction energy (ev) = 0.049955 the reaction probability = -0.9865253D-03 etrans(icomin)= 0.151114 etrans(icomax)= 0.548327 etrans= 0.550000 CPU TIMES Total computation 94111.2117 (a) ... Propagating the wavefunction 92049.3635 (b) Setup time 1851.9000 Saving the wave function for rerun 47.0970 Calculating averages 4.6791 Calculating and saving BK-coeffs 10.7123 Asymptotic analysis 2.1241 Saving the flux coefficients 0.0000 Flux analysis 0.0000 ----------------------------------------------------- Sum 93965.8760 (a) ... FFTs along X and Y 4534.5880 Kinetic energy operation along Z 23047.7796 Kinetic energy operation along r 19190.8939 Potential energy multiplication 11905.1304 Legengre transforms 27243.3783 Shifting the wavefunction 2005.3136 Kinetic energy multiplications (xy) 423.0634 Absorbing the wavefunction 510.1871 Projection formalism 15.9861 Operations on specular grid 0.1672 ----------------------------------------------------- Sum 88876.4876 (b) ... Potential initialisation time 0.0000 Potential setup time 1820.5955 FFTs along X 2333.5329 FFTs along Y 2201.0552 Time spent on FGH for asympwf 0.4510 Ending date and time: Thu Jul 18 13:22:32 CEST 2019