Starting date and time: Thu Jul 18 15:12:12 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 20190718 at 151212.198 *** * 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: v0j3mj1-0.15eV-0.55eV * SystemID: CRPlibrary * NewCalc: T * Z degree of freedom: T * R degree of freedom: T * X degree of freedom: T * Y degree of freedom: T * Theta degree of freedom: T * Phi degree of freedom: T * Mass of atom 1 (amu): 0.10078000E+01 * Mass of atom 2 (amu): 0.10078000E+01 * Homo-nuclear molecule: T * Number of points on the scattering grid in Z: 198 * Step size of the scattering Z (bohr): 0.10000000E+00 * Starting point of the scattering in Z (bohr): -0.10000000E+01 * Number of points on the specular grid in Z: 252 * Number of points on the scattering grid in r: 56 * Step size of the scattering r (bohr): 0.15000000E+00 * Starting point of the scattering in r (bohr): 0.80000000E+00 * Specular grid in r is identical to the scattering grid in r. * Number of points on the scattering grid in X: 20 * Number of points on the scattering grid in Y: 20 * Maximum J value in grid representation.: 25 * Maximum Mj value in grid representation.: 25 * The projection operator scheme used: using two grids all the way * Propagation method used: Split operator * Calculation starts at (aut): 0.00000000E+00 * Calculation ends at (aut): 0.20000000E+05 * Time step used in the propagation (aut): 0.20000000E+01 * Number of time steps taken: 10000 * Only performing a fine analysis: F * Also performing a fine analysis: T * Wave function analysed every (aut): 0.50000000E+02 * Averages printed every (aut): 0.50000000E+02 * Initially using a dynamical specular analysis surface: T * Wave function analysed at (bohr): 0.15200000E+02 * Maximum J analysed: determined by the program (see info Analysis) * Maximum V analysed: determined by the program (see info Analysis) * Maximum diffraction order analysed: determined by the program (see info Analysis) * Number of energies that are on-the-fly analysed: 8 * Lowest energy of the initial wave packet: 0.15000000E+00 * Highest energy of the initial wave packet: 0.55000000E+00 * Average position of the initial wave packet: 0.17400000E+02 * Initial rotational quantum number J: 3 * Initial rotational quantum number Mj: 1 * 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: 3 * Mj in: 1 * Maximum J value in grid rep.: 25 * HomeNuclear: T * A general MjIn independant grid will be used ... *** CONTINUING SETUP I *** * Setting up the FFT module ... * Setting up legendre module with JMax + 1 = 26 ... * Setting up the angular grid module with JMax = 25 ... * The nearest size allowed by FFT routines ( 56 ) for phi grid will be used ... * Setting up the angular grid and basis functions... *** THE GRID PARAMETERS *** * Number of phi's : 56 * Delta value in phi coordinate : 0.112199737628207 * Number of theta's : 13 * JMax in basis set : 25 * JMin in basis set : 1 * Delta J in basis set : 2 * Grid has been set up for JIn = 3 , MjIn = 1 ... *** 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 = 0.27894974E-04 secs * Grids are setup! * 5-Mode arrays are allocated! * 4-Mode arrays are allocated! ******************************************************************************** INFO FROM SETTING UP THE INTERACTION POTENTIAL ******************************************************************************** * Setting up the Cu111_B86SRP68-DF2_Z8A_C3v PES... Number of points in Z for which the potential is calculated = 162 Number of points in r for which the potential is calculated = 56 Number of points in x for which the potential is calculated = 20 Number of points in y for which the potential is calculated = 20 Number of points in theta for which the potential is calculated = 13 Number of points in phi for which the potential is calculated = 56 iz = 1 iz = 2 iz = 3 iz = 4 iz = 5 iz = 6 iz = 7 iz = 8 iz = 9 iz = 10 iz = 11 iz = 12 iz = 13 iz = 14 iz = 15 iz = 16 iz = 17 iz = 18 iz = 19 iz = 20 iz = 21 iz = 22 iz = 23 iz = 24 iz = 25 iz = 26 iz = 27 iz = 28 iz = 29 iz = 30 iz = 31 iz = 32 iz = 33 iz = 34 iz = 35 iz = 36 iz = 37 iz = 38 iz = 39 iz = 40 iz = 41 iz = 42 iz = 43 iz = 44 iz = 45 iz = 46 iz = 47 iz = 48 iz = 49 iz = 50 iz = 51 iz = 52 iz = 53 iz = 54 iz = 55 iz = 56 iz = 57 iz = 58 iz = 59 iz = 60 iz = 61 iz = 62 iz = 63 iz = 64 iz = 65 iz = 66 iz = 67 iz = 68 iz = 69 iz = 70 iz = 71 iz = 72 iz = 73 iz = 74 iz = 75 iz = 76 iz = 77 iz = 78 iz = 79 iz = 80 iz = 81 iz = 82 iz = 83 iz = 84 iz = 85 iz = 86 iz = 87 iz = 88 iz = 89 iz = 90 iz = 91 iz = 92 iz = 93 iz = 94 iz = 95 iz = 96 iz = 97 iz = 98 iz = 99 iz = 100 iz = 101 iz = 102 iz = 103 iz = 104 iz = 105 iz = 106 iz = 107 iz = 108 iz = 109 iz = 110 iz = 111 iz = 112 iz = 113 iz = 114 iz = 115 iz = 116 iz = 117 iz = 118 iz = 119 iz = 120 iz = 121 iz = 122 iz = 123 iz = 124 iz = 125 iz = 126 iz = 127 iz = 128 iz = 129 iz = 130 iz = 131 iz = 132 iz = 133 iz = 134 iz = 135 iz = 136 iz = 137 iz = 138 iz = 139 iz = 140 iz = 141 iz = 142 iz = 144 iz = 148 iz = 152 iz = 145 iz = 156 iz = 149 iz = 160 iz = 146 iz = 153 iz = 150 iz = 157 iz = 154 iz = 161 iz = 158 iz = 162 iz = 143 iz = 147 iz = 151 iz = 155 iz = 159 Saving Cu111_B86SRP68-DF2_Z8A_C3v PES into file : ./Cu111_B86SRP68-DF2_Z8A_C3v_162_-1.000_0.100_56_0.800_0.150_20_20_4.864_25_25. pes WARNING in routine SetupThePES in module Potential: vdvr contains more indices than can be represented by a four byte integer. Therefore the result of the inquiry 'SIZE(vdvr)' will be wrong! Program continues with dirty trick fix. Beware! * Imposing a maximum on the potential; vmax (eV) = 0.10000000E+02 Total time setting up the potential = 0.16975068E+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 -0.086175 0.1108407D-01 0.6766701D-03 1.0000000 1.4592222 0 1 -4.872088 -0.071703 0.1074900D-01 0.6544072D-03 1.0000000 1.4614064 0 2 -4.843277 -0.042892 0.1010829D-01 0.6120063D-03 1.0000000 1.4657641 0 3 -4.800385 0.000000 0.9216637D-02 0.5533927D-03 1.0000000 1.4722741 0 4 -4.743793 0.056592 0.8146544D-02 0.4837088D-03 1.0000000 1.4809057 0 5 -4.673990 0.126395 0.6978806D-02 0.4085885D-03 1.0000000 1.4916191 0 6 -4.591560 0.208825 0.5792699D-02 0.3334277D-03 1.0000000 1.5043673 0 7 -4.497167 0.303218 0.4657444D-02 0.2627771D-03 1.0000000 1.5190968 0 8 -4.391538 0.408847 0.3626184D-02 0.1999469D-03 1.0000000 1.5357497 0 9 -4.275447 0.524938 0.2733089D-02 0.1468600D-03 1.0000000 1.5542650 0 10 -4.149699 0.650686 0.1993548D-02 0.1041307D-03 1.0000000 1.5745804 0 11 -4.015115 0.785270 0.1406814D-02 0.7131162D-04 1.0000000 1.5966338 0 12 -3.872520 0.927864 0.9601839D-03 0.4722808D-04 1.0000000 1.6203649 0 13 -3.722731 1.077654 0.6336524D-03 0.3032238D-04 1.0000000 1.6457168 0 14 -3.566546 1.233839 0.4042006D-03 0.1895074D-04 1.0000000 1.6726370 0 15 -3.404739 1.395646 0.2491495D-03 0.1159880D-04 1.0000000 1.7010784 0 16 -3.238056 1.562329 0.1483557D-03 0.7007247D-05 1.0000000 1.7310003 0 17 -3.067207 1.733178 0.8530722D-04 0.4216678D-05 1.0000000 1.7623681 0 18 -2.892866 1.907519 0.4735220D-04 0.2552000D-05 1.0000000 1.7951540 0 19 -2.715668 2.084717 0.2535977D-04 0.1570764D-05 1.0000000 1.8293366 0 20 -2.536212 2.264173 0.1309290D-04 0.9984743D-06 1.0000000 1.8649010 0 21 -2.355055 2.445329 0.6506324D-05 0.6687072D-06 1.0000000 1.9018391 0 22 -2.172720 2.627664 0.3103067D-05 0.4784094D-06 1.0000000 1.9401511 0 23 -1.989692 2.810693 0.1413474D-05 0.3609022D-06 1.0000000 1.9798469 0 24 -1.806422 2.993963 0.6108915D-06 0.2730916D-06 1.0000000 2.0209484 0 25 -1.623330 3.177055 0.2496658D-06 0.1905184D-06 1.0000000 2.0634922 1 0 -4.377131 0.423254 0.2956956D-01 0.2094185D-02 1.0000000 1.5567653 1 1 -4.363394 0.436991 0.2872491D-01 0.2028557D-02 1.0000000 1.5589873 1 2 -4.336044 0.464341 0.2710458D-01 0.1903183D-02 1.0000000 1.5634221 1 3 -4.295327 0.505058 0.2483768D-01 0.1728998D-02 1.0000000 1.5700508 1 4 -4.241599 0.558786 0.2209741D-01 0.1520482D-02 1.0000000 1.5788466 1 5 -4.175323 0.625062 0.1908004D-01 0.1293749D-02 1.0000000 1.5897747 1 6 -4.097050 0.703334 0.1598258D-01 0.1064561D-02 1.0000000 1.6027943 1 7 -4.007410 0.792975 0.1298220D-01 0.8466080D-03 1.0000000 1.6178591 1 8 -3.907091 0.893294 0.1022065D-01 0.6502907D-03 1.0000000 1.6349192 1 9 -3.796830 1.003555 0.7795213D-02 0.4821432D-03 1.0000000 1.6539220 1 10 -3.677394 1.122991 0.5756893D-02 0.3448852D-03 1.0000000 1.6748131 1 11 -3.549570 1.250815 0.4114855D-02 0.2379758D-03 1.0000000 1.6975372 1 12 -3.414146 1.386239 0.2845305D-02 0.1584757D-03 1.0000000 1.7220385 1 13 -3.271907 1.528478 0.1902477D-02 0.1020129D-03 1.0000000 1.7482614 1 14 -3.123619 1.676766 0.1229541D-02 0.6367986D-04 1.0000000 1.7761507 1 15 -2.970025 1.830359 0.7677620D-03 0.3874540D-04 1.0000000 1.8056544 1 16 -2.811840 1.988545 0.4630331D-03 0.2312868D-04 1.0000000 1.8367256 1 17 -2.649741 2.150644 0.2696261D-03 0.1363161D-04 1.0000000 1.8693275 1 18 -2.484372 2.316013 0.1515515D-03 0.7964809D-05 1.0000000 1.9034382 1 19 -2.316341 2.484044 0.8220347D-04 0.4625799D-05 1.0000000 1.9390543 1 20 -2.146220 2.654165 0.4300803D-04 0.2699686D-05 1.0000000 1.9761940 1 21 -1.974553 2.825832 0.2167862D-04 0.1649070D-05 1.0000000 2.0148935 1 22 -1.801852 2.998533 0.1049672D-04 0.1143608D-05 1.0000000 2.0552011 1 23 -1.628604 3.171781 0.4849161D-05 0.9535120D-06 1.0000000 2.0971646 1 24 -1.455263 3.345122 0.2106913D-05 0.9041519D-06 1.0000000 2.1408178 1 25 -1.282253 3.518132 0.8363547D-06 0.8699011D-06 1.0000000 2.1861690 energy initial v,j state = -4.800385 potential energy = -5.016742 rotational energy = 0.085396 vibrational energy = 0.130961 rovibrational energy = 0.216358 expectation value r = 1.472274 ******************************************************************************** INFO FROM SETTING UP THE DIFFRACTION BASIS ******************************************************************************** WARNING: Diffractional basis too small to describe all open channels! 400 diffraction channels in basis (ndftow) * Number of diffraction states analysed, ndifa = 271 * Highest diffraction order, maxord = 19 * Largest number of diffraction states that belong to the same diffraction order, maxnum = 54 ******************************************************************************** INFO FROM SETTING UP THE ROTATION BASIS ******************************************************************************** 351 rotation channels in basis (nrotw) * number of rotational states analysed, nana = 36 * initial rotational state in basis, ichn = 184 ******************************************************************************** INFO FROM SETTING UP THE ROTATION-DIFFRACTION BASIS ******************************************************************************** ***** rotation-diffraction channels in basis (nstatw) * Number of rotation-diffraction analysed, nstata = 9756 * Index of initial rot-dif channel in basis, inchna = 5692 ******************************************************************************** INFO FROM SETTING UP THE OPTICAL POTENTIALS ******************************************************************************** * Optical potential in Z absorbs with coefficient: 0.83111374E-02 * Optical potential in r absorbs with coefficient: 0.93569763E-02 * Optical potential in Z specular absorbs with coefficient: 0.64071284E-02 ******************************************************************************** INFO FROM SETTING UP THE GRID ENERGIES ******************************************************************************** * Maximum diffraction order included on the momentum grid = 0 * Number of diffraction channels included = 0 * Number of diffraction channels excluded = 0 * initial parallel energy (eV) = 0.00000000E+00 ******************************************************************************** INFO FROM SETTING UP THE KINETIC ENERGY OPERATORS ******************************************************************************** ******************************************************************************** INFO FROM SETTING UP THE WAVE FUNCTION ******************************************************************************** * Norm initial wave packet (Z,r) = 0.10000000E+01 * Absolute value of the wave function in momentum space: - at k = 0 0.20426229E-04 - at the end/beginning of the grid 0.20158188E-14 - maximum value = 0.52335254E+00 * Grid point boundaries between which initial wave packet must be located: - Low boundary (asymptotic value of Z), iLow = 163 - High boundary (start of opt. pot on spec. grid), iHigh = 208 * Norm of the initial wave packet between iLow and iHigh = 0.10000000E+01 ******************************************************************************** INFO FROM SETTING UP THE ANALYSIS ******************************************************************************** * Tolerance for fixing the dynamical analysis surface on the specular grid = 0.10000000E-08 * Maximum j in analysis: jana = 8 * Maximum v in analysis: nviba = 2 * Maximum diffraction order in analysis: mdifa = 9 ******************************************************************************** INFO FROM SETTING UP THE SPLIT OPERATOR PROPAGATOR ******************************************************************************** ----- Split operator propagator set up ----- ******************************************************************************** INFO ON PROPAGATING THE WAVE PACKET ******************************************************************************** time norm z r rest norm 0.00000000E+00 1.00000000 17.40000000 1.47227415 0.10000000E+01 0.50000000E+02 0.99999994 17.27377086 1.47228139 0.99999994E+00 0.10000000E+03 0.99999987 17.14754172 1.47228827 0.99999985E+00 0.15000000E+03 0.99999981 17.02131258 1.47228923 0.99999964E+00 0.20000000E+03 0.99999975 16.89508344 1.47228882 0.99999833E+00 0.25000000E+03 0.99999968 16.76885430 1.47228682 0.99998958E+00 0.30000000E+03 0.99999962 16.64262516 1.47227993 0.99993898E+00 0.35000000E+03 0.99999955 16.51639602 1.47227449 0.99969685E+00 0.40000000E+03 0.99999949 16.39016687 1.47228274 0.99874746E+00 0.45000000E+03 0.99999943 16.26393773 1.47228960 0.99569625E+00 0.50000000E+03 0.99999936 16.13770858 1.47228931 0.98760669E+00 0.55000000E+03 0.99999930 16.01147941 1.47228817 0.96972202E+00 0.60000000E+03 0.99999924 15.88525016 1.47228541 0.93629558E+00 0.65000000E+03 0.99999917 15.75902072 1.47227878 0.88265933E+00 0.70000000E+03 0.99999911 15.63279086 1.47227519 0.80756211E+00 0.75000000E+03 0.99999905 15.50656013 1.47228406 0.71431804E+00 0.80000000E+03 0.99999898 15.38032789 1.47229103 0.61002954E+00 0.85000000E+03 0.99999892 15.25409318 1.47228894 0.50340942E+00 0.90000000E+03 0.99999885 15.12785481 1.47228733 0.40241898E+00 0.95000000E+03 0.99999879 15.00161134 1.47228404 0.31270898E+00 0.10000000E+04 0.99999873 14.87536121 1.47227791 0.23716152E+00 0.10500000E+04 0.99999866 14.74910281 1.47227616 0.17627114E+00 0.11000000E+04 0.99999860 14.62283452 1.47228554 0.12890988E+00 0.11500000E+04 0.99999854 14.49655481 1.47229214 0.93104656E-01 0.12000000E+04 0.99999847 14.37026220 1.47228835 0.66633295E-01 0.12500000E+04 0.99999841 14.24395528 1.47228667 0.47394653E-01 0.13000000E+04 0.99999834 14.11763269 1.47228311 0.33589102E-01 0.13500000E+04 0.99999828 13.99129304 1.47227829 0.23771096E-01 0.14000000E+04 0.99999822 13.86493487 1.47227922 0.16829983E-01 0.14500000E+04 0.99999815 13.73855660 1.47229042 0.11939054E-01 0.15000000E+04 0.99999809 13.61215646 1.47229845 0.84968500E-02 0.15500000E+04 0.99999803 13.48573245 1.47229669 0.60728807E-02 0.16000000E+04 0.99999796 13.35928226 1.47229933 0.43625294E-02 0.16500000E+04 0.99999790 13.23280325 1.47230227 0.31518873E-02 0.17000000E+04 0.99999783 13.10629243 1.47230669 0.22914412E-02 0.17500000E+04 0.99999777 12.97974642 1.47231937 0.16769298E-02 0.18000000E+04 0.99999771 12.85316145 1.47234304 0.12356790E-02 0.18500000E+04 0.99999764 12.72653338 1.47236420 0.91697879E-03 0.19000000E+04 0.99999758 12.59985776 1.47237749 0.68536581E-03 0.19500000E+04 0.99999752 12.47312979 1.47239744 0.51595935E-03 0.20000000E+04 0.99999745 12.34634445 1.47242038 0.39123419E-03 0.20500000E+04 0.99999739 12.21949649 1.47244570 0.29879100E-03 0.21000000E+04 0.99999733 12.09258046 1.47248104 0.22981241E-03 0.21500000E+04 0.99999726 11.96559080 1.47252574 0.17799563E-03 0.22000000E+04 0.99999720 11.83852182 1.47256642 0.13881015E-03 0.22500000E+04 0.99999713 11.71136772 1.47259939 0.10898035E-03 0.23000000E+04 0.99999707 11.58412263 1.47263882 0.86124661E-04 0.23500000E+04 0.99999701 11.45678061 1.47268164 0.68500035E-04 0.24000000E+04 0.99999694 11.32933562 1.47272525 0.54823635E-04 0.24500000E+04 0.99999688 11.20178159 1.47277889 0.44145468E-04 0.25000000E+04 0.99999682 11.07411237 1.47283824 0.35757828E-04 0.25500000E+04 0.99999675 10.94632183 1.47289193 0.29130416E-04 0.26000000E+04 0.99999669 10.81840378 1.47293747 0.23863588E-04 0.26500000E+04 0.99999662 10.69035214 1.47298921 0.19654212E-04 0.27000000E+04 0.99999656 10.56216091 1.47304513 0.16271987E-04 0.27500000E+04 0.99999650 10.43382428 1.47310096 0.13539772E-04 0.28000000E+04 0.99999643 10.30533676 1.47316709 0.11321298E-04 0.28500000E+04 0.99999637 10.17669324 1.47323693 0.95110053E-05 0.29000000E+04 0.99999631 10.04788923 1.47330099 0.80266815E-05 0.29500000E+04 0.99999624 9.91892096 1.47335811 0.68037514E-05 0.30000000E+04 0.99999618 9.78978564 1.47342360 0.57920348E-05 0.30500000E+04 0.99999611 9.66048168 1.47349556 0.49512470E-05 0.31000000E+04 0.99999605 9.53100898 1.47356915 0.42495426E-05 0.31500000E+04 0.99999598 9.40136922 1.47365559 0.36614889E-05 0.32000000E+04 0.99999592 9.27156624 1.47374797 0.31667008E-05 0.32500000E+04 0.99999586 9.14160641 1.47383793 0.27487718E-05 0.33000000E+04 0.99999579 9.01149907 1.47392807 0.23944264E-05 0.33500000E+04 0.99999573 8.88125696 1.47403433 0.20928636E-05 0.34000000E+04 0.99999566 8.75089676 1.47415639 0.18352660E-05 0.34500000E+04 0.99999559 8.62043961 1.47429094 0.16144350E-05 0.35000000E+04 0.99999553 8.48991167 1.47445017 0.14244939E-05 0.35500000E+04 0.99999546 8.35934469 1.47463042 0.12603905E-05 0.36000000E+04 0.99999539 8.22877667 1.47482553 0.11186075E-05 0.36500000E+04 0.99999533 8.09825241 1.47504461 0.99554130E-06 0.37000000E+04 0.99999526 7.96782417 1.47530479 0.88836833E-06 0.37500000E+04 0.99999519 7.83755224 1.47561093 0.79473349E-06 0.38000000E+04 0.99999512 7.70750552 1.47596194 0.71269267E-06 0.38500000E+04 0.99999505 7.57776203 1.47637298 0.64063848E-06 0.39000000E+04 0.99999498 7.44840933 1.47684584 0.57722022E-06 0.39500000E+04 0.99999490 7.31954497 1.47737648 0.52107766E-06 0.40000000E+04 0.99999483 7.19127670 1.47798009 0.47163419E-06 0.40500000E+04 0.99999475 7.06372265 1.47867367 0.42782002E-06 0.41000000E+04 0.99999466 6.93701135 1.47946419 0.38889024E-06 0.41500000E+04 0.99999457 6.81128164 1.48034863 0.35419444E-06 0.42000000E+04 0.99999446 6.68668238 1.48133878 0.32317774E-06 0.42500000E+04 0.99999434 6.56337207 1.48243325 0.29539230E-06 0.43000000E+04 0.99999418 6.44151830 1.48362155 0.27049191E-06 0.43500000E+04 0.99999399 6.32129704 1.48491000 0.24800014E-06 0.44000000E+04 0.99999374 6.20289185 1.48630279 0.22804108E-06 0.44500000E+04 0.99999341 6.08649291 1.48779304 0.21012232E-06 0.45000000E+04 0.99999297 5.97229599 1.48936300 0.19395332E-06 0.45500000E+04 0.99999239 5.86050128 1.49100474 0.17928195E-06 0.46000000E+04 0.99999163 5.75131222 1.49270187 0.16591967E-06 0.46500000E+04 0.99999064 5.64493424 1.49442871 0.15373447E-06 0.47000000E+04 0.99998936 5.54157347 1.49617369 0.14262492E-06 0.47500000E+04 0.99998772 5.44143544 1.49792639 0.13249947E-06 0.48000000E+04 0.99998566 5.34472374 1.49966601 0.12327242E-06 0.48500000E+04 0.99998311 5.25163880 1.50136556 0.11486780E-06 0.49000000E+04 0.99997999 5.16237661 1.50300393 0.10721665E-06 0.49500000E+04 0.99997622 5.07712762 1.50455831 0.10004031E-06 0.50000000E+04 0.99997176 4.99607567 1.50599954 0.93678597E-07 0.50500000E+04 0.99996653 4.91939688 1.50731286 0.87838267E-07 0.51000000E+04 0.99996050 4.84725860 1.50849104 0.82442194E-07 0.51500000E+04 0.99995364 4.77981833 1.50952377 0.77433316E-07 0.52000000E+04 0.99994594 4.71722264 1.51040300 0.72777210E-07 0.52500000E+04 0.99993742 4.65960607 1.51112723 0.68452514E-07 0.53000000E+04 0.99992809 4.60709030 1.51169756 0.64439900E-07 0.53500000E+04 0.99991802 4.55978329 1.51210936 0.60718794E-07 0.54000000E+04 0.99990727 4.51777871 1.51236414 0.57268647E-07 0.54500000E+04 0.99989593 4.48115556 1.51246518 0.54071182E-07 0.55000000E+04 0.99988410 4.44997786 1.51241032 0.51110417E-07 0.55500000E+04 0.99987190 4.42429465 1.51219806 0.48183074E-07 0.56000000E+04 0.99985947 4.40413994 1.51183250 0.45640701E-07 0.56500000E+04 0.99984697 4.38953277 1.51132283 0.43278406E-07 0.57000000E+04 0.99983453 4.38047733 1.51067852 0.41083568E-07 0.57500000E+04 0.99982233 4.37696293 1.50991609 0.39011209E-07 0.58000000E+04 0.99981050 4.37896413 1.50905723 0.37087111E-07 0.58500000E+04 0.99979918 4.38644087 1.50812157 0.35302341E-07 0.59000000E+04 0.99978847 4.39933867 1.50712657 0.33582145E-07 0.59500000E+04 0.99977844 4.41758923 1.50608579 0.32038690E-07 0.60000000E+04 0.99976914 4.44111116 1.50500484 0.30617046E-07 0.60500000E+04 0.99976057 4.46981105 1.50388039 0.29067146E-07 0.61000000E+04 0.99975273 4.50358456 1.50270934 0.27691449E-07 0.61500000E+04 0.99974555 4.54231746 1.50149721 0.26653148E-07 0.62000000E+04 0.99973901 4.58588650 1.50025927 0.25153199E-07 0.62500000E+04 0.99973302 4.63416010 1.49901975 0.23751447E-07 0.63000000E+04 0.99972754 4.68699898 1.49780361 0.23087620E-07 0.63500000E+04 0.99972250 4.74425697 1.49662411 0.22305464E-07 0.64000000E+04 0.99971787 4.80578204 1.49547652 0.20662102E-07 0.64500000E+04 0.99971359 4.87141750 1.49434441 0.20011215E-07 0.65000000E+04 0.99970964 4.94100327 1.49321381 0.20682135E-07 0.65500000E+04 0.99970599 5.01437701 1.49208471 0.19543348E-07 0.66000000E+04 0.99970260 5.09137502 1.49097592 0.17714557E-07 0.66500000E+04 0.99969945 5.17183305 1.48991568 0.20158054E-07 0.67000000E+04 0.99969652 5.25558699 1.48892269 0.23279226E-07 0.67500000E+04 0.99969378 5.34247355 1.48799339 0.21531710E-07 ==> ZAnalysis on specular channel fixed at Z = 0.16800000E+02 0.68000000E+04 0.99969119 5.43233112 1.48710534 0.24865606E-07 0.68500000E+04 0.99968875 5.52500046 1.48623407 0.41600372E-07 0.69000000E+04 0.99968641 5.62032546 1.48537081 0.57434154E-07 0.69500000E+04 0.99968418 5.71815357 1.48453005 0.71821632E-07 0.70000000E+04 0.99968202 5.81833621 1.48373954 0.12124319E-06 0.70500000E+04 0.99967992 5.92072905 1.48301903 0.22227161E-06 0.71000000E+04 0.99967787 6.02519227 1.48236495 0.35179838E-06 0.71500000E+04 0.99967585 6.13159084 1.48175258 0.53556557E-06 0.72000000E+04 0.99967383 6.23979476 1.48115394 0.87511477E-06 0.72500000E+04 0.99967176 6.34967927 1.48055810 0.14328228E-05 0.73000000E+04 0.99966959 6.46112488 1.47997900 0.21967014E-05 0.73500000E+04 0.99966724 6.57401739 1.47944364 0.32279970E-05 0.74000000E+04 0.99966461 6.68824783 1.47896970 0.47229109E-05 0.74500000E+04 0.99966154 6.80371234 1.47855076 0.68333919E-05 0.75000000E+04 0.99965786 6.92031211 1.47816057 0.95410589E-05 0.75500000E+04 0.99965334 7.03795318 1.47777242 0.12814890E-04 0.76000000E+04 0.99964766 7.15654633 1.47737894 0.16777555E-04 0.76500000E+04 0.99964045 7.27600683 1.47699687 0.21553870E-04 0.77000000E+04 0.99963124 7.39625409 1.47665241 0.27004018E-04 0.77500000E+04 0.99961941 7.51721140 1.47635920 0.32753498E-04 0.78000000E+04 0.99960421 7.63880547 1.47610634 0.38471019E-04 0.78500000E+04 0.99958469 7.76096610 1.47586613 0.43975160E-04 0.79000000E+04 0.99955969 7.88362571 1.47561514 0.49031369E-04 0.79500000E+04 0.99952778 8.00671889 1.47535221 0.53184771E-04 0.80000000E+04 0.99948721 8.13018204 1.47509852 0.55912424E-04 0.80500000E+04 0.99943590 8.25395290 1.47487954 0.56919533E-04 0.81000000E+04 0.99937138 8.37797020 1.47470401 0.56230700E-04 0.81500000E+04 0.99929074 8.50217329 1.47455605 0.54029529E-04 0.82000000E+04 0.99919060 8.62650178 1.47440705 0.50505036E-04 0.82500000E+04 0.99906703 8.75089509 1.47423797 0.45881312E-04 0.83000000E+04 0.99891553 8.87529205 1.47405412 0.40531576E-04 0.83500000E+04 0.99873085 8.99963029 1.47388053 0.34993902E-04 0.84000000E+04 0.99850699 9.12384562 1.47374118 0.29867240E-04 0.84500000E+04 0.99823702 9.24787130 1.47363955 0.25714826E-04 0.85000000E+04 0.99791293 9.37163742 1.47355526 0.23093950E-04 0.85500000E+04 0.99752558 9.49507015 1.47345985 0.22725443E-04 0.86000000E+04 0.99706451 9.61809127 1.47333934 0.25713947E-04 0.86500000E+04 0.99651787 9.74061782 1.47320505 0.33706352E-04 0.87000000E+04 0.99587238 9.86256209 1.47308431 0.48938190E-04 0.87500000E+04 0.99511333 9.98383191 1.47299820 0.74207290E-04 0.88000000E+04 0.99422463 10.10433138 1.47294453 0.11288519E-03 0.88500000E+04 0.99318897 10.22396195 1.47289919 0.16904111E-03 0.89000000E+04 0.99198803 10.34262389 1.47283509 0.24763073E-03 0.89500000E+04 0.99060274 10.46021806 1.47274397 0.35458767E-03 0.90000000E+04 0.98901364 10.57664780 1.47264276 0.49672523E-03 0.90500000E+04 0.98720119 10.69182079 1.47256012 0.68146766E-03 0.91000000E+04 0.98514612 10.80565074 1.47251349 0.91656629E-03 0.91500000E+04 0.98282973 10.91805866 1.47249508 0.12099334E-02 0.92000000E+04 0.98023408 11.02897374 1.47247767 0.15695127E-02 0.92500000E+04 0.97734220 11.13833368 1.47243584 0.20030182E-02 0.93000000E+04 0.97413809 11.24608455 1.47236596 0.25174455E-02 0.93500000E+04 0.97060685 11.35218041 1.47228862 0.31183473E-02 0.94000000E+04 0.96673467 11.45658275 1.47223205 0.38091580E-02 0.94500000E+04 0.96250887 11.55926002 1.47220988 0.45909071E-02 0.95000000E+04 0.95791803 11.66018734 1.47221095 0.54624122E-02 0.95500000E+04 0.95295213 11.75934652 1.47220884 0.64209229E-02 0.96000000E+04 0.94760277 11.85672645 1.47218317 0.74628727E-02 0.96500000E+04 0.94186343 11.95232356 1.47213594 0.85844047E-02 0.97000000E+04 0.93572969 12.04614238 1.47208874 0.97815939E-02 0.97500000E+04 0.92919943 12.13819605 1.47206420 0.11050365E-01 0.98000000E+04 0.92227295 12.22850654 1.47206661 0.12386256E-01 0.98500000E+04 0.91495304 12.31710455 1.47207816 0.13784424E-01 0.99000000E+04 0.90724494 12.40402932 1.47207381 0.15239895E-01 0.99500000E+04 0.89915631 12.48932802 1.47204272 0.16748006E-01 0.10000000E+05 0.89069710 12.57305527 1.47199893 0.18304799E-01 0.10050000E+05 0.88187945 12.65527256 1.47197112 0.19907127E-01 0.10100000E+05 0.87271760 12.73604766 1.47197946 0.21552317E-01 0.10150000E+05 0.86322771 12.81545418 1.47201802 0.23237516E-01 0.10200000E+05 0.85342769 12.89357094 1.47205714 0.24958786E-01 0.10250000E+05 0.84333696 12.97048132 1.47206514 0.26710451E-01 0.10300000E+05 0.83297614 13.04627228 1.47203241 0.28484805E-01 0.10350000E+05 0.82236670 13.12103324 1.47197977 0.30272189E-01 0.10400000E+05 0.81153057 13.19485475 1.47194362 0.32061343E-01 0.10450000E+05 0.80048982 13.26782704 1.47194924 0.33839947E-01 0.10500000E+05 0.78926631 13.34003877 1.47199277 0.35595142E-01 0.10550000E+05 0.77788148 13.41157583 1.47204483 0.37314156E-01 0.10600000E+05 0.76635623 13.48252066 1.47207286 0.38985082E-01 0.10650000E+05 0.75471093 13.55295175 1.47206430 0.40597906E-01 0.10700000E+05 0.74296548 13.62294372 1.47203359 0.42145533E-01 0.10750000E+05 0.73113939 13.69256747 1.47200841 0.43624147E-01 0.10800000E+05 0.71925195 13.76189055 1.47200750 0.45032538E-01 0.10850000E+05 0.70732225 13.83097751 1.47202792 0.46370660E-01 0.10900000E+05 0.69536913 13.89988998 1.47205055 0.47638116E-01 0.10950000E+05 0.68341113 13.96868662 1.47205875 0.48833353E-01 0.11000000E+05 0.67146626 14.03742264 1.47205308 0.49953817E-01 0.11050000E+05 0.65955174 14.10614923 1.47204975 0.50996803E-01 0.11100000E+05 0.64768386 14.17491275 1.47206431 0.51960301E-01 0.11150000E+05 0.63587770 14.24375402 1.47209514 0.52843172E-01 0.11200000E+05 0.62414712 14.31270780 1.47212206 0.53644737E-01 0.11250000E+05 0.61250467 14.38180248 1.47212186 0.54364344E-01 0.11300000E+05 0.60096170 14.45106021 1.47208984 0.55001290E-01 0.11350000E+05 0.58952850 14.52049722 1.47204828 0.55555062E-01 0.11400000E+05 0.57821442 14.59012441 1.47203224 0.56025706E-01 0.11450000E+05 0.56702797 14.65994791 1.47206277 0.56414071E-01 0.11500000E+05 0.55597695 14.72996965 1.47212814 0.56721674E-01 0.11550000E+05 0.54506841 14.80018753 1.47218902 0.56950264E-01 0.11600000E+05 0.53430864 14.87059549 1.47220474 0.57101616E-01 0.11650000E+05 0.52370311 14.94118324 1.47216371 0.57177863E-01 0.11700000E+05 0.51325635 15.01193584 1.47209438 0.57181924E-01 0.11750000E+05 0.50297196 15.08283325 1.47204613 0.57117365E-01 0.11800000E+05 0.49285255 15.15384988 1.47205488 0.56987749E-01 0.11850000E+05 0.48289982 15.22495435 1.47211796 0.56795935E-01 0.11900000E+05 0.47311459 15.29610946 1.47219593 0.56543707E-01 0.11950000E+05 0.46349691 15.36727244 1.47223927 0.56231957E-01 0.12000000E+05 0.45404617 15.43839544 1.47222294 0.55861521E-01 0.12050000E+05 0.44476122 15.50942639 1.47216333 0.55434184E-01 0.12100000E+05 0.43564046 15.58031000 1.47210408 0.54953111E-01 0.12150000E+05 0.42668197 15.65098898 1.47208493 0.54422421E-01 0.12200000E+05 0.41788358 15.72140525 1.47211647 0.53846436E-01 0.12250000E+05 0.40924294 15.79150118 1.47217601 0.53229074E-01 0.12300000E+05 0.40075760 15.86122065 1.47222527 0.52573474E-01 0.12350000E+05 0.39242504 15.93050987 1.47223771 0.51881877E-01 0.12400000E+05 0.38424274 15.99931800 1.47221457 0.51155836E-01 0.12450000E+05 0.37620815 16.06759744 1.47217788 0.50396648E-01 0.12500000E+05 0.36831870 16.13530379 1.47215233 0.49605860E-01 0.12550000E+05 0.36057181 16.20239566 1.47215091 0.48785696E-01 0.12600000E+05 0.35296483 16.26883423 1.47217022 0.47939265E-01 0.12650000E+05 0.34549505 16.33458276 1.47219634 0.47070346E-01 0.12700000E+05 0.33815968 16.39960617 1.47221699 0.46182784E-01 0.12750000E+05 0.33095581 16.46387068 1.47222848 0.45279796E-01 0.12800000E+05 0.32388050 16.52734374 1.47223141 0.44363575E-01 0.12850000E+05 0.31693078 16.58999413 1.47222648 0.43435390E-01 0.12900000E+05 0.31010368 16.65179232 1.47221543 0.42496114E-01 0.12950000E+05 0.30339628 16.71271086 1.47220197 0.41546910E-01 0.13000000E+05 0.29680578 16.77272491 1.47219211 0.40589694E-01 0.13050000E+05 0.29032947 16.83181260 1.47219410 0.39627098E-01 0.13100000E+05 0.28396481 16.88995529 1.47221360 0.38662032E-01 0.13150000E+05 0.27770935 16.94713763 1.47224464 0.37697186E-01 0.13200000E+05 0.27156078 17.00334746 1.47227076 0.36734700E-01 0.13250000E+05 0.26551691 17.05857543 1.47227695 0.35776044E-01 0.13300000E+05 0.25957561 17.11281474 1.47225884 0.34822166E-01 0.13350000E+05 0.25373488 17.16606064 1.47222644 0.33873886E-01 0.13400000E+05 0.24799276 17.21831010 1.47220129 0.32932312E-01 0.13450000E+05 0.24234739 17.26956162 1.47220349 0.31998989E-01 0.13500000E+05 0.23679699 17.31981502 1.47223451 0.31075751E-01 0.13550000E+05 0.23133987 17.36907144 1.47227580 0.30164411E-01 0.13600000E+05 0.22597444 17.41733342 1.47230351 0.29266469E-01 0.13650000E+05 0.22069924 17.46460491 1.47230222 0.28382927E-01 0.13700000E+05 0.21551286 17.51089134 1.47227425 0.27514337E-01 0.13750000E+05 0.21041402 17.55619957 1.47224014 0.26661051E-01 0.13800000E+05 0.20540153 17.60053780 1.47222455 0.25823520E-01 0.13850000E+05 0.20047428 17.64391541 1.47223651 0.25002435E-01 0.13900000E+05 0.19563123 17.68634271 1.47226566 0.24198637E-01 0.13950000E+05 0.19087141 17.72783070 1.47229410 0.23412908E-01 0.14000000E+05 0.18619391 17.76839089 1.47230678 0.22645782E-01 0.14050000E+05 0.18159786 17.80803513 1.47229988 0.21897481E-01 0.14100000E+05 0.17708245 17.84677550 1.47228355 0.21167971E-01 0.14150000E+05 0.17264691 17.88462433 1.47227166 0.20457108E-01 0.14200000E+05 0.16829051 17.92159418 1.47226863 0.19764806E-01 0.14250000E+05 0.16401258 17.95769788 1.47227026 0.19091104E-01 0.14300000E+05 0.15981245 17.99294854 1.47227366 0.18436116E-01 0.14350000E+05 0.15568952 18.02735952 1.47227910 0.17799909E-01 0.14400000E+05 0.15164320 18.06094434 1.47228862 0.17182405E-01 0.14450000E+05 0.14767291 18.09371664 1.47230384 0.16583380E-01 0.14500000E+05 0.14377811 18.12569006 1.47231919 0.16002493E-01 0.14550000E+05 0.13995826 18.15687816 1.47232105 0.15439359E-01 0.14600000E+05 0.13621280 18.18729442 1.47230083 0.14893639E-01 0.14650000E+05 0.13254121 18.21695219 1.47226807 0.14365078E-01 0.14700000E+05 0.12894296 18.24586475 1.47224486 0.13853477E-01 0.14750000E+05 0.12541750 18.27404535 1.47225107 0.13358598E-01 0.14800000E+05 0.12196431 18.30150720 1.47229085 0.12880111E-01 0.14850000E+05 0.11858285 18.32826355 1.47234335 0.12417610E-01 0.14900000E+05 0.11527258 18.35432765 1.47237140 0.11970648E-01 0.14950000E+05 0.11203294 18.37971274 1.47234972 0.11538775E-01 0.15000000E+05 0.10886336 18.40443201 1.47228827 0.11121573E-01 0.15050000E+05 0.10576328 18.42849861 1.47222648 0.10718657E-01 0.15100000E+05 0.10273208 18.45192566 1.47220804 0.10329658E-01 0.15150000E+05 0.09976916 18.47472623 1.47225285 0.99541797E-02 0.15200000E+05 0.09687388 18.49691339 1.47233679 0.95917937E-02 0.15250000E+05 0.09404559 18.51850026 1.47240218 0.92420614E-02 0.15300000E+05 0.09128362 18.53949997 1.47239976 0.89045653E-02 0.15350000E+05 0.08858729 18.55992573 1.47232745 0.85789174E-02 0.15400000E+05 0.08595587 18.57979073 1.47223179 0.82647476E-02 0.15450000E+05 0.08338863 18.59910823 1.47217812 0.79616935E-02 0.15500000E+05 0.08088480 18.61789143 1.47220891 0.76693925E-02 0.15550000E+05 0.07844361 18.63615354 1.47230819 0.73874806E-02 0.15600000E+05 0.07606425 18.65390772 1.47240686 0.71156005E-02 0.15650000E+05 0.07374587 18.67116711 1.47243387 0.68534077E-02 0.15700000E+05 0.07148764 18.68794482 1.47236930 0.66005698E-02 0.15750000E+05 0.06928866 18.70425391 1.47225607 0.63567715E-02 0.15800000E+05 0.06714805 18.72010735 1.47217157 0.61217242E-02 0.15850000E+05 0.06506488 18.73551806 1.47217777 0.58951631E-02 0.15900000E+05 0.06303822 18.75049884 1.47227278 0.56768189E-02 0.15950000E+05 0.06106711 18.76506236 1.47238825 0.54664013E-02 0.16000000E+05 0.05915058 18.77922114 1.47244236 0.52636224E-02 0.16050000E+05 0.05728764 18.79298757 1.47239931 0.50682278E-02 0.16100000E+05 0.05547727 18.80637383 1.47228955 0.48799922E-02 0.16150000E+05 0.05371848 18.81939195 1.47218876 0.46986833E-02 0.16200000E+05 0.05201023 18.83205376 1.47216885 0.45240486E-02 0.16250000E+05 0.05035149 18.84437086 1.47224297 0.43558411E-02 0.16300000E+05 0.04874122 18.85635465 1.47235506 0.41938420E-02 0.16350000E+05 0.04717837 18.86801627 1.47242647 0.40378510E-02 0.16400000E+05 0.04566189 18.87936662 1.47241142 0.38876586E-02 0.16450000E+05 0.04419072 18.89041632 1.47232238 0.37430418E-02 0.16500000E+05 0.04276383 18.90117573 1.47222156 0.36037861E-02 0.16550000E+05 0.04138015 18.91165492 1.47218055 0.34697037E-02 0.16600000E+05 0.04003864 18.92186368 1.47222525 0.33406258E-02 0.16650000E+05 0.03873826 18.93181148 1.47231861 0.32163760E-02 0.16700000E+05 0.03747797 18.94150749 1.47239552 0.30967585E-02 0.16750000E+05 0.03625675 18.95096056 1.47240685 0.29815760E-02 0.16800000E+05 0.03507356 18.96017923 1.47234671 0.28706597E-02 0.16850000E+05 0.03392742 18.96917167 1.47225823 0.27638750E-02 0.16900000E+05 0.03281731 18.97794573 1.47220535 0.26610955E-02 0.16950000E+05 0.03174225 18.98650893 1.47222167 0.25621732E-02 0.17000000E+05 0.03070127 18.99486843 1.47228912 0.24669410E-02 0.17050000E+05 0.02969342 19.00303106 1.47236055 0.23752435E-02 0.17100000E+05 0.02871775 19.01100332 1.47238991 0.22869623E-02 0.17150000E+05 0.02777334 19.01879137 1.47235799 0.22020014E-02 0.17200000E+05 0.02685928 19.02640104 1.47228935 0.21202513E-02 0.17250000E+05 0.02597468 19.03383786 1.47223564 0.20415723E-02 0.17300000E+05 0.02511867 19.04110706 1.47223115 0.19658208E-02 0.17350000E+05 0.02429040 19.04821357 1.47227201 0.18928875E-02 0.17400000E+05 0.02348902 19.05516206 1.47232930 0.18227018E-02 0.17450000E+05 0.02271373 19.06195691 1.47236565 0.17551948E-02 0.17500000E+05 0.02196373 19.06860226 1.47235610 0.16902643E-02 0.17550000E+05 0.02123824 19.07510200 1.47231052 0.16277819E-02 0.17600000E+05 0.02053650 19.08145981 1.47226557 0.15676302E-02 0.17650000E+05 0.01985777 19.08767913 1.47224980 0.15097302E-02 0.17700000E+05 0.01920133 19.09376321 1.47226760 0.14540310E-02 0.17750000E+05 0.01856648 19.09971507 1.47230610 0.14004766E-02 0.17800000E+05 0.01795254 19.10553755 1.47233970 0.13489841E-02 0.17850000E+05 0.01735885 19.11123332 1.47234439 0.12994523E-02 0.17900000E+05 0.01678475 19.11680490 1.47232071 0.12517891E-02 0.17950000E+05 0.01622964 19.12225467 1.47229051 0.12059295E-02 0.18000000E+05 0.01569288 19.12758484 1.47227250 0.11618247E-02 0.18050000E+05 0.01517391 19.13279753 1.47227379 0.11194168E-02 0.18100000E+05 0.01467213 19.13789472 1.47229328 0.10786274E-02 0.18150000E+05 0.01418700 19.14287830 1.47231706 0.10393717E-02 0.18200000E+05 0.01371798 19.14775008 1.47232709 0.10015830E-02 0.18250000E+05 0.01326453 19.15251183 1.47232070 0.96521941E-03 0.18300000E+05 0.01282617 19.15716523 1.47230762 0.93024802E-03 0.18350000E+05 0.01240239 19.16171191 1.47229478 0.89662200E-03 0.18400000E+05 0.01199271 19.16615346 1.47228739 0.86427338E-03 0.18450000E+05 0.01159668 19.17049140 1.47229099 0.83312807E-03 0.18500000E+05 0.01121385 19.17472723 1.47230121 0.80312904E-03 0.18550000E+05 0.01084378 19.17886239 1.47230870 0.77424477E-03 0.18600000E+05 0.01048606 19.18289831 1.47231298 0.74645374E-03 0.18650000E+05 0.01014028 19.18683639 1.47231569 0.71972029E-03 0.18700000E+05 0.00980604 19.19067796 1.47231266 0.69398794E-03 0.18750000E+05 0.00948296 19.19442438 1.47230431 0.66919705E-03 0.18800000E+05 0.00917068 19.19807691 1.47229784 0.64530730E-03 0.18850000E+05 0.00886883 19.20163683 1.47229455 0.62230069E-03 0.18900000E+05 0.00857708 19.20510536 1.47229378 0.60016416E-03 0.18950000E+05 0.00829508 19.20848374 1.47230091 0.57887103E-03 0.19000000E+05 0.00802252 19.21177318 1.47231466 0.55837759E-03 0.19050000E+05 0.00775907 19.21497488 1.47232301 0.53863317E-03 0.19100000E+05 0.00750444 19.21809002 1.47232058 0.51959285E-03 0.19150000E+05 0.00725833 19.22111976 1.47231157 0.50122609E-03 0.19200000E+05 0.00702046 19.22406522 1.47229811 0.48351985E-03 0.19250000E+05 0.00679055 19.22692750 1.47228600 0.46647321E-03 0.19300000E+05 0.00656834 19.22970770 1.47228833 0.45008272E-03 0.19350000E+05 0.00635356 19.23240689 1.47230604 0.43432732E-03 0.19400000E+05 0.00614598 19.23502615 1.47232429 0.41916673E-03 0.19450000E+05 0.00594535 19.23756649 1.47233263 0.40455596E-03 0.19500000E+05 0.00575143 19.24002890 1.47232883 0.39046221E-03 0.19550000E+05 0.00556400 19.24241431 1.47231101 0.37686885E-03 0.19600000E+05 0.00538284 19.24472364 1.47228776 0.36376672E-03 0.19650000E+05 0.00520774 19.24695779 1.47227936 0.35114549E-03 0.19700000E+05 0.00503850 19.24911765 1.47229301 0.33899276E-03 0.19750000E+05 0.00487492 19.25120411 1.47231676 0.32729618E-03 0.19800000E+05 0.00471682 19.25321803 1.47233768 0.31604200E-03 0.19850000E+05 0.00456399 19.25516025 1.47234555 0.30521177E-03 0.19900000E+05 0.00441628 19.25703161 1.47233055 0.29478319E-03 0.19950000E+05 0.00427349 19.25883294 1.47229957 0.28473581E-03 0.20000000E+05 0.00413548 19.26056512 1.47227755 0.27505481E-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 -0.006654 1.66022 2 0.1554312 -0.022754 1.10830 3 0.1597487 -0.024062 0.57749 4 0.1640662 -0.012137 0.05795 5 0.1683837 0.004594 -0.45837 6 0.1727013 0.015834 -0.97340 7 0.1770188 0.015489 -1.48112 8 0.1813363 0.005184 -1.97163 9 0.1856539 -0.007106 -2.43933 10 0.1899714 -0.012642 -2.88725 11 0.1942889 -0.008065 2.95859 12 0.1986065 0.002272 2.52302 13 0.2029240 0.009768 2.08743 14 0.2072415 0.008497 1.65894 15 0.2115591 0.000152 1.24689 16 0.2158766 -0.007391 0.85342 17 0.2201941 -0.007175 0.47145 18 0.2245117 0.000217 0.09126 19 0.2288292 0.007077 -0.29043 20 0.2331467 0.006286 -0.66690 21 0.2374643 -0.001125 -1.02876 22 0.2417818 -0.006869 -1.37495 23 0.2460993 -0.004528 -1.71401 24 0.2504169 0.002968 -2.05485 25 0.2547344 0.006581 -2.39670 26 0.2590519 0.002025 -2.72971 27 0.2633695 -0.004797 -3.04745 28 0.2676870 -0.005114 2.92784 29 0.2720045 0.001350 2.61917 30 0.2763221 0.005872 2.30710 31 0.2806396 0.002383 2.00097 32 0.2849571 -0.004154 1.70933 33 0.2892746 -0.004567 1.42782 34 0.2935922 0.001534 1.14496 35 0.2979097 0.005151 0.85785 36 0.3022272 0.001028 0.57692 37 0.3065448 -0.004542 0.31068 38 0.3108623 -0.003176 0.05267 39 0.3151798 0.002835 -0.20929 40 0.3194974 0.004095 -0.47501 41 0.3238149 -0.001200 -0.73137 42 0.3281324 -0.004477 -0.97304 43 0.3324500 -0.000562 -1.21131 44 0.3367675 0.004010 -1.45678 45 0.3410850 0.001781 -1.70206 46 0.3454026 -0.003342 -1.93300 47 0.3497201 -0.002763 -2.15267 48 0.3540376 0.002301 -2.37684 49 0.3583552 0.003064 -2.60807 50 0.3626727 -0.001662 -2.83006 51 0.3669902 -0.003571 -3.03568 52 0.3713078 0.000502 3.04317 53 0.3756253 0.003170 2.82806 54 0.3799428 -0.000201 2.61532 55 0.3842604 -0.003344 2.42098 56 0.3885779 -0.000644 2.23428 57 0.3928954 0.002766 2.03591 58 0.3972129 0.000692 1.83330 59 0.4015305 -0.002778 1.64912 60 0.4058480 -0.001187 1.47847 61 0.4101655 0.002266 1.29658 62 0.4144831 0.001083 1.10450 63 0.4188006 -0.002263 0.93036 64 0.4231181 -0.001423 0.77526 65 0.4274357 0.001681 0.60954 66 0.4317532 0.000975 0.42822 67 0.4360707 -0.001985 0.26486 68 0.4403883 -0.001471 0.12590 69 0.4447058 0.001213 -0.02413 70 0.4490233 0.000752 -0.19534 71 0.4533409 -0.001697 -0.34687 72 0.4576584 -0.001273 -0.46818 73 0.4619759 0.000954 -0.60277 74 0.4662935 0.000608 -0.76447 75 0.4706110 -0.001309 -0.90192 76 0.4749285 -0.000923 -1.00296 77 0.4792461 0.000832 -1.12278 78 0.4835636 0.000544 -1.27620 79 0.4878811 -0.000990 -1.39648 80 0.4921987 -0.000777 -1.47430 81 0.4965162 0.000577 -1.58088 82 0.5008337 0.000401 -1.72687 83 0.5051512 -0.000940 -1.82534 84 0.5094688 -0.000926 -1.87784 85 0.5137863 0.000359 -1.97515 86 0.5181038 0.000366 -2.11477 87 0.5224214 -0.001041 -2.18699 88 0.5267389 -0.001048 -2.21562 89 0.5310564 0.000580 -2.31119 90 0.5353740 0.000580 -2.44376 91 0.5396915 -0.001112 -2.48576 92 0.5440090 -0.000643 -2.49719 93 0.5483266 0.001537 -2.60224 ******************************************************************************** PRINTING SCATTERING AND REACTION PROBABILITIES ******************************************************************************** etrans(icomin)= 0.151114 etrans(icomax)= 0.548327 etrans= 0.150000 $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ total energy = -0.45932420D+01 trans energy = 0.20714286D+00 trans energy in z = 0.20714286D+00 total momentum = 0.74792309D+01 $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ ************************************ rotation-diffraction summed probabilities ************************************ v probability av edif av erot 0 0.9914744E+00 0.5802153E-02 0.8097713E-01 1 0.0000000E+00 0.0000000E+00 0.0000000E+00 ************************************ diffraction summed probabilities ************************************ v irot j m probability 0 13 1 -1 0.3269714E-02 0 17 1 0 0.2911967E-01 0 21 1 1 0.4141974E-01 0 7 3 -3 0.1915801E-04 0 10 3 -2 0.8112296E-04 0 14 3 -1 0.6015419E-02 0 18 3 0 0.5300915E-02 0 22 3 1 0.8614636E+00 0 25 3 2 0.3953389E-01 0 28 3 3 0.4155447E-02 0 3 5 -5 0.5750635E-07 0 5 5 -4 0.3329911E-07 0 8 5 -3 0.1511682E-05 0 11 5 -2 0.5157943E-05 0 15 5 -1 0.2020241E-05 0 19 5 0 0.5806936E-04 0 23 5 1 0.8392142E-03 0 26 5 2 0.1823368E-03 0 29 5 3 0.4453473E-05 0 31 5 4 0.9607854E-06 0 33 5 5 0.1887330E-05 0 1 7 -7 0.0000000E+00 0 2 7 -6 0.0000000E+00 0 4 7 -5 0.0000000E+00 0 6 7 -4 0.0000000E+00 0 9 7 -3 0.0000000E+00 0 12 7 -2 0.0000000E+00 0 16 7 -1 0.0000000E+00 0 20 7 0 0.0000000E+00 0 24 7 1 0.0000000E+00 0 27 7 2 0.0000000E+00 0 30 7 3 0.0000000E+00 0 32 7 4 0.0000000E+00 0 34 7 5 0.0000000E+00 0 35 7 6 0.0000000E+00 0 36 7 7 0.0000000E+00 1 13 1 -1 0.0000000E+00 1 17 1 0 0.0000000E+00 1 21 1 1 0.0000000E+00 1 7 3 -3 0.0000000E+00 1 10 3 -2 0.0000000E+00 1 14 3 -1 0.0000000E+00 1 18 3 0 0.0000000E+00 1 22 3 1 0.0000000E+00 1 25 3 2 0.0000000E+00 1 28 3 3 0.0000000E+00 1 3 5 -5 0.0000000E+00 1 5 5 -4 0.0000000E+00 1 8 5 -3 0.0000000E+00 1 11 5 -2 0.0000000E+00 1 15 5 -1 0.0000000E+00 1 19 5 0 0.0000000E+00 1 23 5 1 0.0000000E+00 1 26 5 2 0.0000000E+00 1 29 5 3 0.0000000E+00 1 31 5 4 0.0000000E+00 1 33 5 5 0.0000000E+00 1 1 7 -7 0.0000000E+00 1 2 7 -6 0.0000000E+00 1 4 7 -5 0.0000000E+00 1 6 7 -4 0.0000000E+00 1 9 7 -3 0.0000000E+00 1 12 7 -2 0.0000000E+00 1 16 7 -1 0.0000000E+00 1 20 7 0 0.0000000E+00 1 24 7 1 0.0000000E+00 1 27 7 2 0.0000000E+00 1 30 7 3 0.0000000E+00 1 32 7 4 0.0000000E+00 1 34 7 5 0.0000000E+00 1 35 7 6 0.0000000E+00 1 36 7 7 0.0000000E+00 ************************************ probabilities as function of diffraction order ************************************ v, j, mj = 0 1 -1 0 0.1875421E-15 1 0.2328842E-03 2 0.2466365E-02 3 0.5532681E-03 4 0.1678136E-04 5 0.3854717E-06 6 0.2947816E-07 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 1 0 0 0.2266672E-16 1 0.2206102E-01 2 0.6273927E-02 3 0.7572577E-03 4 0.2650544E-04 5 0.8476012E-06 6 0.1101280E-06 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 1 1 0 0.3281277E-02 1 0.6328647E-02 2 0.2310381E-01 3 0.8310745E-02 4 0.3913883E-03 5 0.3849375E-05 6 0.2217790E-07 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 3 -3 0 0.2463651E-16 1 0.8748475E-05 2 0.5858174E-05 3 0.1578668E-05 4 0.2270357E-05 5 0.7023351E-06 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 3 -2 0 0.1394257E-06 1 0.3032343E-04 2 0.4201210E-04 3 0.8142853E-05 4 0.4795920E-06 5 0.2556317E-07 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 3 -1 0 0.6912802E-16 1 0.5132405E-02 2 0.8707537E-03 3 0.6536228E-05 4 0.5331809E-05 5 0.3925883E-06 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 3 0 0 0.7646590E-18 1 0.4823090E-02 2 0.4673038E-03 3 0.7772986E-05 4 0.2706627E-05 5 0.4177892E-07 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 3 1 0 0.5296819E+00 1 0.3062881E+00 2 0.2427630E-01 3 0.1184154E-02 4 0.3281004E-04 5 0.2538294E-06 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 3 2 0 0.5586215E-17 1 0.2814466E-01 2 0.1083043E-01 3 0.5552924E-03 4 0.3428326E-05 5 0.9036620E-07 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 3 3 0 0.3743974E-16 1 0.1408091E-02 2 0.2426513E-02 3 0.3076110E-03 4 0.1288213E-04 5 0.3504466E-06 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 5 -5 0 0.3361533E-08 1 0.3806117E-07 2 0.1399768E-07 3 0.2085973E-08 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 5 -4 0 0.4671751E-17 1 0.2812806E-07 2 0.3465239E-08 3 0.1705814E-08 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 5 -3 0 0.1311485E-16 1 0.6918520E-06 2 0.8091635E-06 3 0.1066666E-07 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 5 -2 0 0.1755541E-07 1 0.4828967E-05 2 0.2652784E-06 3 0.4614239E-07 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 5 -1 0 0.4430441E-17 1 0.8620498E-06 2 0.1116402E-05 3 0.4178979E-07 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 5 0 0 0.3236371E-17 1 0.5171735E-04 2 0.6215164E-05 3 0.1368458E-06 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 5 1 0 0.4510757E-03 1 0.3695056E-03 2 0.1840540E-04 3 0.2274962E-06 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 5 2 0 0.4789737E-17 1 0.1727600E-03 2 0.9141139E-05 3 0.4356455E-06 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 5 3 0 0.3986254E-17 1 0.2879029E-05 2 0.1505456E-05 3 0.6898699E-07 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 5 4 0 0.1674896E-07 1 0.6176103E-06 2 0.2906271E-06 3 0.3579902E-07 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 5 5 0 0.1401594E-15 1 0.1295500E-05 2 0.5389477E-06 3 0.5288284E-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 sum of the probabilities = 0.9914744 average vibrational energy (ev) = 0.000000 average rotational energy (ev) = 0.080977 average diffraction energy (ev) = 0.005802 the reaction probability = 0.8525628D-02 $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ total energy = -0.45360992D+01 trans energy = 0.26428571D+00 trans energy in z = 0.26428571D+00 total momentum = 0.84480953D+01 $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ ************************************ rotation-diffraction summed probabilities ************************************ v probability av edif av erot 0 0.1004865E+01 0.8792356E-02 0.7929851E-01 1 0.0000000E+00 0.0000000E+00 0.0000000E+00 ************************************ diffraction summed probabilities ************************************ v irot j m probability 0 13 1 -1 0.9940788E-02 0 17 1 0 0.5904018E-01 0 21 1 1 0.4151493E-01 0 7 3 -3 0.4714664E-04 0 10 3 -2 0.4717331E-03 0 14 3 -1 0.1252124E-01 0 18 3 0 0.1483586E-01 0 22 3 1 0.7620892E+00 0 25 3 2 0.8470717E-01 0 28 3 3 0.1168441E-01 0 3 5 -5 0.5458092E-07 0 5 5 -4 0.2534296E-07 0 8 5 -3 0.7658424E-06 0 11 5 -2 0.7933045E-05 0 15 5 -1 0.4104183E-04 0 19 5 0 0.3472102E-03 0 23 5 1 0.6365369E-02 0 26 5 2 0.1194255E-02 0 29 5 3 0.5355877E-04 0 31 5 4 0.1011502E-05 0 33 5 5 0.7484542E-06 0 1 7 -7 0.0000000E+00 0 2 7 -6 0.0000000E+00 0 4 7 -5 0.0000000E+00 0 6 7 -4 0.0000000E+00 0 9 7 -3 0.0000000E+00 0 12 7 -2 0.0000000E+00 0 16 7 -1 0.0000000E+00 0 20 7 0 0.0000000E+00 0 24 7 1 0.0000000E+00 0 27 7 2 0.0000000E+00 0 30 7 3 0.0000000E+00 0 32 7 4 0.0000000E+00 0 34 7 5 0.0000000E+00 0 35 7 6 0.0000000E+00 0 36 7 7 0.0000000E+00 1 13 1 -1 0.0000000E+00 1 17 1 0 0.0000000E+00 1 21 1 1 0.0000000E+00 1 7 3 -3 0.0000000E+00 1 10 3 -2 0.0000000E+00 1 14 3 -1 0.0000000E+00 1 18 3 0 0.0000000E+00 1 22 3 1 0.0000000E+00 1 25 3 2 0.0000000E+00 1 28 3 3 0.0000000E+00 1 3 5 -5 0.0000000E+00 1 5 5 -4 0.0000000E+00 1 8 5 -3 0.0000000E+00 1 11 5 -2 0.0000000E+00 1 15 5 -1 0.0000000E+00 1 19 5 0 0.0000000E+00 1 23 5 1 0.0000000E+00 1 26 5 2 0.0000000E+00 1 29 5 3 0.0000000E+00 1 31 5 4 0.0000000E+00 1 33 5 5 0.0000000E+00 1 1 7 -7 0.0000000E+00 1 2 7 -6 0.0000000E+00 1 4 7 -5 0.0000000E+00 1 6 7 -4 0.0000000E+00 1 9 7 -3 0.0000000E+00 1 12 7 -2 0.0000000E+00 1 16 7 -1 0.0000000E+00 1 20 7 0 0.0000000E+00 1 24 7 1 0.0000000E+00 1 27 7 2 0.0000000E+00 1 30 7 3 0.0000000E+00 1 32 7 4 0.0000000E+00 1 34 7 5 0.0000000E+00 1 35 7 6 0.0000000E+00 1 36 7 7 0.0000000E+00 ************************************ probabilities as function of diffraction order ************************************ v, j, mj = 0 1 -1 0 0.6228567E-14 1 0.1175411E-02 2 0.5948205E-02 3 0.2614470E-02 4 0.1994477E-03 5 0.3143842E-05 6 0.1039672E-06 7 0.6453704E-08 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 1 0 0 0.8964122E-16 1 0.4337988E-01 2 0.1346415E-01 3 0.2041285E-02 4 0.1514532E-03 5 0.3229431E-05 6 0.1732827E-06 7 0.9354145E-08 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 1 1 0 0.7527986E-02 1 0.3983502E-03 2 0.1296812E-01 3 0.1796107E-01 4 0.2597829E-02 5 0.6138583E-04 6 0.1873497E-06 7 0.6278948E-08 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 3 -3 0 0.2790686E-15 1 0.1775325E-04 2 0.1867754E-04 3 0.8661303E-05 4 0.1767541E-05 5 0.1508949E-06 6 0.1361011E-06 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 3 -2 0 0.3157254E-06 1 0.1082758E-03 2 0.2907214E-03 3 0.6983951E-04 4 0.2253245E-05 5 0.2849629E-06 6 0.4244539E-07 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 3 -1 0 0.1703675E-14 1 0.1075088E-01 2 0.1717940E-02 3 0.3423022E-04 4 0.1744505E-04 5 0.2941433E-06 6 0.4486395E-06 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 3 0 0 0.1806648E-15 1 0.1280777E-01 2 0.1862396E-02 3 0.1456927E-03 4 0.1969462E-04 5 0.2760361E-06 6 0.3633668E-07 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 3 1 0 0.4014433E+00 1 0.3295998E+00 2 0.2838391E-01 3 0.2423266E-02 4 0.2362254E-03 5 0.2524860E-05 6 0.7663281E-07 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 3 2 0 0.1948323E-17 1 0.4876967E-01 2 0.3289574E-01 3 0.2994823E-02 4 0.4650834E-04 5 0.4180489E-06 6 0.1419735E-07 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 3 3 0 0.8036440E-15 1 0.8716318E-03 2 0.8049405E-02 3 0.2636040E-02 4 0.1268693E-03 5 0.4103334E-06 6 0.5119600E-07 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 5 -5 0 0.2502042E-08 1 0.1777499E-07 2 0.1596744E-07 3 0.6484537E-08 4 0.1185191E-07 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 5 -4 0 0.3770701E-17 1 0.4939480E-08 2 0.6363598E-08 3 0.3678384E-08 4 0.1036150E-07 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 5 -3 0 0.1371641E-16 1 0.2812095E-06 2 0.3986351E-06 3 0.5881322E-07 4 0.2718461E-07 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 5 -2 0 0.1321838E-07 1 0.4698533E-05 2 0.2965396E-05 3 0.1370086E-06 4 0.1188882E-06 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 5 -1 0 0.2614897E-17 1 0.2188801E-04 2 0.1762587E-04 3 0.1443094E-05 4 0.8485257E-07 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 5 0 0 0.2111233E-17 1 0.2464016E-03 2 0.9610595E-04 3 0.4453668E-05 4 0.2490183E-06 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 5 1 0 0.3154074E-02 1 0.3012185E-02 2 0.1983894E-03 3 0.6201012E-06 4 0.9995995E-07 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 5 2 0 0.4231156E-17 1 0.1043643E-02 2 0.1457383E-03 3 0.4726729E-05 4 0.1473849E-06 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 5 3 0 0.8958454E-17 1 0.4117637E-04 2 0.1204359E-04 3 0.1905871E-06 4 0.1482245E-06 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 5 4 0 0.2276806E-07 1 0.5814650E-06 2 0.2926748E-06 3 0.9337981E-07 4 0.2121447E-07 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 5 5 0 0.2684638E-16 1 0.8110441E-07 2 0.4101838E-06 3 0.8684388E-07 4 0.1703222E-06 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 sum of the probabilities = 1.0048646 average vibrational energy (ev) = 0.000000 average rotational energy (ev) = 0.079299 average diffraction energy (ev) = 0.008792 the reaction probability = -0.4864603D-02 $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ total energy = -0.44789563D+01 trans energy = 0.32142857D+00 trans energy in z = 0.32142857D+00 total momentum = 0.93167448D+01 $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ ************************************ rotation-diffraction summed probabilities ************************************ v probability av edif av erot 0 0.9982737E+00 0.1297635E-01 0.7792996E-01 1 0.0000000E+00 0.0000000E+00 0.0000000E+00 ************************************ diffraction summed probabilities ************************************ v irot j m probability 0 13 1 -1 0.1849740E-01 0 17 1 0 0.8943114E-01 0 21 1 1 0.5416423E-01 0 7 3 -3 0.1729574E-03 0 10 3 -2 0.2173609E-02 0 14 3 -1 0.2591716E-01 0 18 3 0 0.3746827E-01 0 22 3 1 0.5738594E+00 0 25 3 2 0.1360526E+00 0 28 3 3 0.3370531E-01 0 3 5 -5 0.1284645E-06 0 5 5 -4 0.6684175E-07 0 8 5 -3 0.1104014E-05 0 11 5 -2 0.3875356E-04 0 15 5 -1 0.4189675E-03 0 19 5 0 0.1669321E-02 0 23 5 1 0.1895392E-01 0 26 5 2 0.5383032E-02 0 29 5 3 0.3592813E-03 0 31 5 4 0.5012312E-05 0 33 5 5 0.1432514E-05 0 1 7 -7 0.5458595E-11 0 2 7 -6 0.3663552E-10 0 4 7 -5 0.4589617E-08 0 6 7 -4 0.3511606E-10 0 9 7 -3 0.3883908E-09 0 12 7 -2 0.1169069E-08 0 16 7 -1 0.1723395E-08 0 20 7 0 0.3048369E-07 0 24 7 1 0.5138445E-06 0 27 7 2 0.3110602E-07 0 30 7 3 0.8630568E-08 0 32 7 4 0.3534658E-08 0 34 7 5 0.5161441E-08 0 35 7 6 0.6894095E-09 0 36 7 7 0.5537810E-08 1 13 1 -1 0.0000000E+00 1 17 1 0 0.0000000E+00 1 21 1 1 0.0000000E+00 1 7 3 -3 0.0000000E+00 1 10 3 -2 0.0000000E+00 1 14 3 -1 0.0000000E+00 1 18 3 0 0.0000000E+00 1 22 3 1 0.0000000E+00 1 25 3 2 0.0000000E+00 1 28 3 3 0.0000000E+00 1 3 5 -5 0.0000000E+00 1 5 5 -4 0.0000000E+00 1 8 5 -3 0.0000000E+00 1 11 5 -2 0.0000000E+00 1 15 5 -1 0.0000000E+00 1 19 5 0 0.0000000E+00 1 23 5 1 0.0000000E+00 1 26 5 2 0.0000000E+00 1 29 5 3 0.0000000E+00 1 31 5 4 0.0000000E+00 1 33 5 5 0.0000000E+00 1 1 7 -7 0.0000000E+00 1 2 7 -6 0.0000000E+00 1 4 7 -5 0.0000000E+00 1 6 7 -4 0.0000000E+00 1 9 7 -3 0.0000000E+00 1 12 7 -2 0.0000000E+00 1 16 7 -1 0.0000000E+00 1 20 7 0 0.0000000E+00 1 24 7 1 0.0000000E+00 1 27 7 2 0.0000000E+00 1 30 7 3 0.0000000E+00 1 32 7 4 0.0000000E+00 1 34 7 5 0.0000000E+00 1 35 7 6 0.0000000E+00 1 36 7 7 0.0000000E+00 ************************************ probabilities as function of diffraction order ************************************ v, j, mj = 0 1 -1 0 0.7142944E-13 1 0.3207809E-02 2 0.7530677E-02 3 0.6533075E-02 4 0.1182237E-02 5 0.4297100E-04 6 0.5920179E-06 7 0.3669957E-07 8 0.9620669E-12 9 0.0000000E+00 v, j, mj = 0 1 0 0 0.2860785E-15 1 0.6169062E-01 2 0.2282689E-01 3 0.4469885E-02 4 0.4256115E-03 5 0.1792140E-04 6 0.1934555E-06 7 0.1970418E-07 8 0.8542489E-12 9 0.0000000E+00 v, j, mj = 0 1 1 0 0.2095433E-01 1 0.9146298E-02 2 0.2125722E-02 3 0.1498077E-01 4 0.6550672E-02 5 0.4028657E-03 6 0.3529161E-05 7 0.4635372E-07 8 0.7739362E-12 9 0.0000000E+00 v, j, mj = 0 3 -3 0 0.7125200E-14 1 0.2984978E-04 2 0.7654722E-04 3 0.6140326E-04 4 0.4770399E-05 5 0.1833048E-06 6 0.2003963E-06 7 0.3070726E-08 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 3 -2 0 0.6176673E-06 1 0.3747989E-03 2 0.1409067E-02 3 0.3682795E-03 4 0.2007220E-04 5 0.7407780E-06 6 0.2988131E-07 7 0.3417484E-08 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 3 -1 0 0.6910543E-13 1 0.2080334E-01 2 0.4488854E-02 3 0.5292618E-03 4 0.9184872E-04 5 0.3549066E-05 6 0.3061471E-06 7 0.3993870E-08 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 3 0 0 0.1839984E-14 1 0.2959408E-01 2 0.6839809E-02 3 0.9194380E-03 4 0.1110152E-03 5 0.3865608E-05 6 0.6127656E-07 7 0.1307591E-08 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 3 1 0 0.2643608E+00 1 0.2738465E+00 2 0.3225194E-01 3 0.2628627E-02 4 0.7451393E-03 5 0.2609257E-04 6 0.2133212E-06 7 0.6392512E-09 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 3 2 0 0.1086214E-14 1 0.5937186E-01 2 0.6633508E-01 3 0.1004804E-01 4 0.2954737E-03 5 0.2113670E-05 6 0.2362436E-07 7 0.1152068E-08 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 3 3 0 0.1484962E-13 1 0.3313778E-03 2 0.1803101E-01 3 0.1386615E-01 4 0.1456139E-02 5 0.2046008E-04 6 0.1689748E-06 7 0.2529626E-08 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 5 -5 0 0.3124997E-07 1 0.1490418E-07 2 0.1835140E-07 3 0.2093944E-07 4 0.3088335E-07 5 0.1213620E-07 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 5 -4 0 0.5635087E-16 1 0.6693217E-08 2 0.1043436E-07 3 0.5801293E-08 4 0.3324805E-07 5 0.1066484E-07 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 5 -3 0 0.6536901E-16 1 0.6709036E-06 2 0.1849217E-06 3 0.1893131E-06 4 0.4819782E-07 5 0.1067754E-07 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 5 -2 0 0.8751894E-08 1 0.8906157E-05 2 0.2727142E-04 3 0.1577832E-05 4 0.9316712E-06 5 0.5772926E-07 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 5 -1 0 0.7609187E-15 1 0.2201957E-03 2 0.1895334E-03 3 0.8625112E-05 4 0.5374173E-06 5 0.7583958E-07 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 5 0 0 0.5425662E-16 1 0.1022268E-02 2 0.6153166E-03 3 0.3128162E-04 4 0.4212113E-06 5 0.3348285E-07 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 5 1 0 0.9196829E-02 1 0.8978439E-02 2 0.7736552E-03 3 0.4647305E-05 4 0.2776148E-06 5 0.7058496E-07 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 5 2 0 0.4510552E-16 1 0.4227608E-02 2 0.1100224E-02 3 0.5422084E-04 4 0.8317739E-06 5 0.1476891E-06 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 5 3 0 0.2031164E-15 1 0.2284881E-03 2 0.1134534E-03 3 0.1640838E-04 4 0.7808294E-06 5 0.1506098E-06 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 5 4 0 0.7962674E-07 1 0.7780012E-06 2 0.3201341E-05 3 0.8402110E-06 4 0.7047373E-07 5 0.4265892E-07 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 5 5 0 0.4590432E-16 1 0.5506912E-06 2 0.2745806E-06 3 0.4668664E-07 4 0.4262593E-06 5 0.1342965E-06 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 7 -7 0 0.4583060E-17 1 0.5458590E-11 2 0.0000000E+00 3 0.0000000E+00 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 7 -6 0 0.3863399E-17 1 0.3663551E-10 2 0.0000000E+00 3 0.0000000E+00 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 7 -5 0 0.2131763E-08 1 0.2457854E-08 2 0.0000000E+00 3 0.0000000E+00 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 7 -4 0 0.3394734E-17 1 0.3511606E-10 2 0.0000000E+00 3 0.0000000E+00 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 7 -3 0 0.7127910E-17 1 0.3883908E-09 2 0.0000000E+00 3 0.0000000E+00 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 7 -2 0 0.2809618E-09 1 0.8881070E-09 2 0.0000000E+00 3 0.0000000E+00 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 7 -1 0 0.1776297E-17 1 0.1723395E-08 2 0.0000000E+00 3 0.0000000E+00 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 7 0 0 0.1703008E-16 1 0.3048369E-07 2 0.0000000E+00 3 0.0000000E+00 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 7 1 0 0.4586176E-06 1 0.5522690E-07 2 0.0000000E+00 3 0.0000000E+00 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 7 2 0 0.1076208E-16 1 0.3110602E-07 2 0.0000000E+00 3 0.0000000E+00 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 7 3 0 0.7203277E-18 1 0.8630568E-08 2 0.0000000E+00 3 0.0000000E+00 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 7 4 0 0.8001958E-09 1 0.2734463E-08 2 0.0000000E+00 3 0.0000000E+00 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 7 5 0 0.2054785E-16 1 0.5161441E-08 2 0.0000000E+00 3 0.0000000E+00 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 7 6 0 0.1012405E-17 1 0.6894095E-09 2 0.0000000E+00 3 0.0000000E+00 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 7 7 0 0.2147718E-08 1 0.3390092E-08 2 0.0000000E+00 3 0.0000000E+00 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 sum of the probabilities = 0.9982737 average vibrational energy (ev) = 0.000000 average rotational energy (ev) = 0.077930 average diffraction energy (ev) = 0.012976 the reaction probability = 0.1726331D-02 $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ total energy = -0.44218135D+01 trans energy = 0.37857143D+00 trans energy in z = 0.37857143D+00 total momentum = 0.10111041D+02 $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ ************************************ rotation-diffraction summed probabilities ************************************ v probability av edif av erot 0 0.9991304E+00 0.1823909E-01 0.7881619E-01 1 0.0000000E+00 0.0000000E+00 0.0000000E+00 ************************************ diffraction summed probabilities ************************************ v irot j m probability 0 13 1 -1 0.2632383E-01 0 17 1 0 0.1031385E+00 0 21 1 1 0.7390029E-01 0 7 3 -3 0.7594532E-03 0 10 3 -2 0.6882415E-02 0 14 3 -1 0.4511646E-01 0 18 3 0 0.6601418E-01 0 22 3 1 0.3839686E+00 0 25 3 2 0.1645115E+00 0 28 3 3 0.7133991E-01 0 3 5 -5 0.3422815E-06 0 5 5 -4 0.2500204E-06 0 8 5 -3 0.9436665E-05 0 11 5 -2 0.2785502E-03 0 15 5 -1 0.2420129E-02 0 19 5 0 0.5566922E-02 0 23 5 1 0.3233646E-01 0 26 5 2 0.1474469E-01 0 29 5 3 0.1751391E-02 0 31 5 4 0.4940168E-04 0 33 5 5 0.3946657E-05 0 1 7 -7 0.1048949E-08 0 2 7 -6 0.3029952E-08 0 4 7 -5 0.2967713E-07 0 6 7 -4 0.3563686E-08 0 9 7 -3 0.2300103E-07 0 12 7 -2 0.5029883E-07 0 16 7 -1 0.4507327E-06 0 20 7 0 0.1186457E-05 0 24 7 1 0.7819157E-05 0 27 7 2 0.2999997E-05 0 30 7 3 0.7027602E-06 0 32 7 4 0.2107891E-06 0 34 7 5 0.1214568E-06 0 35 7 6 0.5361561E-07 0 36 7 7 0.4661340E-07 1 13 1 -1 0.0000000E+00 1 17 1 0 0.0000000E+00 1 21 1 1 0.0000000E+00 1 7 3 -3 0.0000000E+00 1 10 3 -2 0.0000000E+00 1 14 3 -1 0.0000000E+00 1 18 3 0 0.0000000E+00 1 22 3 1 0.0000000E+00 1 25 3 2 0.0000000E+00 1 28 3 3 0.0000000E+00 1 3 5 -5 0.0000000E+00 1 5 5 -4 0.0000000E+00 1 8 5 -3 0.0000000E+00 1 11 5 -2 0.0000000E+00 1 15 5 -1 0.0000000E+00 1 19 5 0 0.0000000E+00 1 23 5 1 0.0000000E+00 1 26 5 2 0.0000000E+00 1 29 5 3 0.0000000E+00 1 31 5 4 0.0000000E+00 1 33 5 5 0.0000000E+00 1 1 7 -7 0.0000000E+00 1 2 7 -6 0.0000000E+00 1 4 7 -5 0.0000000E+00 1 6 7 -4 0.0000000E+00 1 9 7 -3 0.0000000E+00 1 12 7 -2 0.0000000E+00 1 16 7 -1 0.0000000E+00 1 20 7 0 0.0000000E+00 1 24 7 1 0.0000000E+00 1 27 7 2 0.0000000E+00 1 30 7 3 0.0000000E+00 1 32 7 4 0.0000000E+00 1 34 7 5 0.0000000E+00 1 35 7 6 0.0000000E+00 1 36 7 7 0.0000000E+00 ************************************ probabilities as function of diffraction order ************************************ v, j, mj = 0 1 -1 0 0.3106912E-12 1 0.7649069E-02 2 0.5434934E-02 3 0.9473007E-02 4 0.3471414E-02 5 0.2906382E-03 6 0.4673872E-05 7 0.8752854E-07 8 0.4023743E-08 9 0.0000000E+00 v, j, mj = 0 1 0 0 0.2757758E-14 1 0.6094710E-01 2 0.3264758E-01 3 0.8590841E-02 4 0.9077039E-03 5 0.4423525E-04 6 0.9802803E-06 7 0.5779420E-07 8 0.8359854E-08 9 0.0000000E+00 v, j, mj = 0 1 1 0 0.2938886E-01 1 0.2390231E-01 2 0.5792345E-02 3 0.6764940E-02 4 0.6963696E-02 5 0.1064264E-02 6 0.2361896E-04 7 0.2436301E-06 8 0.3216739E-08 9 0.0000000E+00 v, j, mj = 0 3 -3 0 0.9489806E-13 1 0.4594085E-04 2 0.3139688E-03 3 0.3527881E-03 4 0.4561935E-04 5 0.9691295E-06 6 0.1546343E-06 7 0.1230363E-07 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 3 -2 0 0.1241646E-05 1 0.1141225E-02 2 0.4504913E-02 3 0.1130056E-02 4 0.1015210E-03 5 0.3365707E-05 6 0.7644066E-07 7 0.1697468E-07 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 3 -1 0 0.1104582E-11 1 0.3398003E-01 2 0.8784637E-02 3 0.1937354E-02 4 0.3879343E-03 5 0.2614675E-04 6 0.3021314E-06 7 0.4735317E-07 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 3 0 0 0.6618251E-14 1 0.4941165E-01 2 0.1355565E-01 3 0.2629139E-02 4 0.3963701E-03 5 0.2095171E-04 6 0.3756359E-06 7 0.4424375E-07 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 3 1 0 0.1599047E+00 1 0.1910982E+00 2 0.2838135E-01 3 0.3620600E-02 4 0.8705801E-03 5 0.9185328E-04 6 0.1366439E-05 7 0.3060915E-07 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 3 2 0 0.9789517E-14 1 0.5515018E-01 2 0.8990539E-01 3 0.1850553E-01 4 0.9416679E-03 5 0.8627540E-05 6 0.8821466E-07 7 0.2932162E-07 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 3 3 0 0.1468967E-12 1 0.3566190E-03 2 0.2401461E-01 3 0.3790798E-01 4 0.8711808E-02 5 0.3467195E-03 6 0.2157769E-05 7 0.1986691E-07 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 5 -5 0 0.1040590E-06 1 0.4051774E-07 2 0.5068368E-07 3 0.2880024E-07 4 0.6485983E-07 5 0.5044320E-07 6 0.2917801E-08 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 5 -4 0 0.6166284E-15 1 0.1098075E-06 2 0.2702385E-07 3 0.3614308E-07 4 0.5393414E-07 5 0.1523745E-07 6 0.7874354E-08 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 5 -3 0 0.2954510E-14 1 0.3418522E-05 2 0.3802106E-05 3 0.2037806E-05 4 0.1573315E-06 5 0.1862675E-07 6 0.2273217E-08 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 5 -2 0 0.3418457E-07 1 0.5984162E-04 2 0.1940088E-03 3 0.2392469E-04 4 0.6986601E-06 5 0.3750549E-07 6 0.4658253E-08 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 5 -1 0 0.2977402E-13 1 0.1262183E-02 2 0.1084127E-02 3 0.7088248E-04 4 0.2795433E-05 5 0.1369880E-06 6 0.3688574E-08 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 5 0 0 0.1005856E-14 1 0.3195344E-02 2 0.2263029E-02 3 0.1075846E-03 4 0.9028869E-06 5 0.5476897E-07 6 0.6679075E-08 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 5 1 0 0.1813786E-01 1 0.1328694E-01 2 0.8994309E-03 3 0.1027668E-04 4 0.1873208E-05 5 0.6168312E-07 6 0.1154761E-07 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 5 2 0 0.6037129E-15 1 0.1096942E-01 2 0.3538907E-02 3 0.2328304E-03 4 0.3415294E-05 5 0.9336855E-07 6 0.1775987E-07 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 5 3 0 0.8777534E-14 1 0.9517619E-03 2 0.5979566E-03 3 0.1895106E-03 4 0.1175582E-04 5 0.3812246E-06 6 0.2454765E-07 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 5 4 0 0.1587780E-06 1 0.7161622E-05 2 0.3154582E-04 3 0.9968973E-05 4 0.4585958E-06 5 0.9512678E-07 6 0.1276420E-07 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 5 5 0 0.4115527E-14 1 0.1571277E-05 2 0.9744255E-06 3 0.2629946E-06 4 0.6013433E-06 5 0.5193528E-06 6 0.1726413E-07 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 7 -7 0 0.6966368E-16 1 0.3364773E-09 2 0.3471388E-09 3 0.3653328E-09 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 7 -6 0 0.1761629E-17 1 0.1970261E-10 2 0.2221589E-08 3 0.7886598E-09 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 7 -5 0 0.1115801E-07 1 0.1462648E-07 2 0.3280740E-08 3 0.6118989E-09 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 7 -4 0 0.8205600E-17 1 0.1587569E-08 2 0.1134607E-08 3 0.8415101E-09 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 7 -3 0 0.1186697E-16 1 0.1106284E-07 2 0.8916967E-08 3 0.3021223E-08 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 7 -2 0 0.4493768E-08 1 0.1208268E-07 2 0.1862123E-07 3 0.1510116E-07 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 7 -1 0 0.5547488E-17 1 0.1678799E-06 2 0.2445492E-06 3 0.3830367E-07 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 7 0 0 0.1229000E-16 1 0.7003793E-06 2 0.3919147E-06 3 0.9416267E-07 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 7 1 0 0.2902591E-05 1 0.4739307E-05 2 0.1514201E-06 3 0.2583910E-07 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 7 2 0 0.1113072E-16 1 0.1228344E-05 2 0.1665307E-05 3 0.1063463E-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 7 3 0 0.7606305E-16 1 0.2952129E-06 2 0.3918696E-06 3 0.1567774E-07 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 7 4 0 0.1161876E-07 1 0.2707336E-07 2 0.1662412E-06 3 0.5855779E-08 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 7 5 0 0.2996619E-16 1 0.1068494E-06 2 0.8346988E-08 3 0.6260352E-08 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 7 6 0 0.4936467E-17 1 0.3262165E-07 2 0.1483684E-07 3 0.6157131E-08 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 7 7 0 0.1837075E-07 1 0.8953945E-08 2 0.1725919E-07 3 0.2029519E-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 = 0.9991304 average vibrational energy (ev) = 0.000000 average rotational energy (ev) = 0.078816 average diffraction energy (ev) = 0.018239 the reaction probability = 0.8695935D-03 $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ total energy = -0.43646706D+01 trans energy = 0.43571429D+00 trans energy in z = 0.43571429D+00 total momentum = 0.10847330D+02 $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ ************************************ rotation-diffraction summed probabilities ************************************ v probability av edif av erot 0 0.1001741E+01 0.2400030E-01 0.8160867E-01 1 0.0000000E+00 0.0000000E+00 0.0000000E+00 ************************************ diffraction summed probabilities ************************************ v irot j m probability 0 13 1 -1 0.3347030E-01 0 17 1 0 0.1060244E+00 0 21 1 1 0.9099619E-01 0 7 3 -3 0.2533125E-02 0 10 3 -2 0.1464309E-01 0 14 3 -1 0.6152276E-01 0 18 3 0 0.7575662E-01 0 22 3 1 0.2427293E+00 0 25 3 2 0.1670021E+00 0 28 3 3 0.1126661E+00 0 3 5 -5 0.4853332E-06 0 5 5 -4 0.1721027E-05 0 8 5 -3 0.7864861E-04 0 11 5 -2 0.1434405E-02 0 15 5 -1 0.8552536E-02 0 19 5 0 0.1150413E-01 0 23 5 1 0.4161015E-01 0 26 5 2 0.2662425E-01 0 29 5 3 0.4225372E-02 0 31 5 4 0.2332008E-03 0 33 5 5 0.1225630E-04 0 1 7 -7 0.6484619E-08 0 2 7 -6 0.1203457E-07 0 4 7 -5 0.2356381E-07 0 6 7 -4 0.2354213E-07 0 9 7 -3 0.1149474E-06 0 12 7 -2 0.2060152E-06 0 16 7 -1 0.2893581E-05 0 20 7 0 0.8073035E-05 0 24 7 1 0.7806643E-04 0 27 7 2 0.2688273E-04 0 30 7 3 0.2477442E-05 0 32 7 4 0.4624925E-06 0 34 7 5 0.1698438E-06 0 35 7 6 0.7424954E-07 0 36 7 7 0.1100662E-06 1 13 1 -1 0.0000000E+00 1 17 1 0 0.0000000E+00 1 21 1 1 0.0000000E+00 1 7 3 -3 0.0000000E+00 1 10 3 -2 0.0000000E+00 1 14 3 -1 0.0000000E+00 1 18 3 0 0.0000000E+00 1 22 3 1 0.0000000E+00 1 25 3 2 0.0000000E+00 1 28 3 3 0.0000000E+00 1 3 5 -5 0.0000000E+00 1 5 5 -4 0.0000000E+00 1 8 5 -3 0.0000000E+00 1 11 5 -2 0.0000000E+00 1 15 5 -1 0.0000000E+00 1 19 5 0 0.0000000E+00 1 23 5 1 0.0000000E+00 1 26 5 2 0.0000000E+00 1 29 5 3 0.0000000E+00 1 31 5 4 0.0000000E+00 1 33 5 5 0.0000000E+00 1 1 7 -7 0.0000000E+00 1 2 7 -6 0.0000000E+00 1 4 7 -5 0.0000000E+00 1 6 7 -4 0.0000000E+00 1 9 7 -3 0.0000000E+00 1 12 7 -2 0.0000000E+00 1 16 7 -1 0.0000000E+00 1 20 7 0 0.0000000E+00 1 24 7 1 0.0000000E+00 1 27 7 2 0.0000000E+00 1 30 7 3 0.0000000E+00 1 32 7 4 0.0000000E+00 1 34 7 5 0.0000000E+00 1 35 7 6 0.0000000E+00 1 36 7 7 0.0000000E+00 ************************************ probabilities as function of diffraction order ************************************ v, j, mj = 0 1 -1 0 0.4649359E-12 1 0.1436122E-01 2 0.2923586E-02 3 0.9725135E-02 4 0.5478341E-02 5 0.9460950E-03 6 0.3557356E-04 7 0.3522020E-06 8 0.5504346E-08 9 0.1572083E-10 v, j, mj = 0 1 0 0 0.2079473E-13 1 0.4240134E-01 2 0.4889002E-01 3 0.1321152E-01 4 0.1440751E-02 5 0.7824550E-04 6 0.2441215E-05 7 0.8665099E-07 8 0.1561261E-07 9 0.4371145E-10 v, j, mj = 0 1 1 0 0.3081896E-01 1 0.3800789E-01 2 0.1051135E-01 3 0.7329494E-02 4 0.3333372E-02 5 0.9364333E-03 6 0.5808523E-04 7 0.6046115E-06 8 0.1077719E-07 9 0.2179116E-10 v, j, mj = 0 3 -3 0 0.7697217E-12 1 0.8622707E-04 2 0.1065857E-02 3 0.1117406E-02 4 0.2504127E-03 5 0.1304338E-04 6 0.1545791E-06 7 0.2293664E-07 8 0.2154989E-08 9 0.0000000E+00 v, j, mj = 0 3 -2 0 0.2478162E-05 1 0.2910870E-02 2 0.9520327E-02 3 0.1940324E-02 4 0.2567085E-03 5 0.1203550E-04 6 0.3296668E-06 7 0.1013217E-07 8 0.6990100E-08 9 0.0000000E+00 v, j, mj = 0 3 -1 0 0.8518448E-11 1 0.4545477E-01 2 0.1144589E-01 3 0.3650803E-02 4 0.8677982E-03 5 0.1010478E-03 6 0.2397124E-05 7 0.4904634E-07 8 0.4910765E-08 9 0.0000000E+00 v, j, mj = 0 3 0 0 0.1148649E-13 1 0.5688454E-01 2 0.1396803E-01 3 0.4087493E-02 4 0.7591042E-03 5 0.5639634E-04 6 0.1015156E-05 7 0.4304883E-07 8 0.8367386E-08 9 0.0000000E+00 v, j, mj = 0 3 1 0 0.8075899E-01 1 0.1234025E+00 2 0.2937230E-01 3 0.8549503E-02 4 0.5450908E-03 5 0.9655057E-04 6 0.4359587E-05 7 0.4009834E-07 8 0.2577245E-08 9 0.0000000E+00 v, j, mj = 0 3 2 0 0.4884800E-13 1 0.4250638E-01 2 0.1031928E+00 3 0.2003137E-01 4 0.1257425E-02 5 0.1403969E-04 6 0.9337966E-07 7 0.4016966E-07 8 0.1702442E-08 9 0.0000000E+00 v, j, mj = 0 3 3 0 0.9349541E-12 1 0.7803198E-03 2 0.2603575E-01 3 0.5793884E-01 4 0.2548210E-01 5 0.2391485E-02 6 0.3746500E-04 7 0.1153080E-06 8 0.1651098E-08 9 0.0000000E+00 v, j, mj = 0 5 -5 0 0.1421250E-06 1 0.2583566E-07 2 0.2009523E-06 3 0.4672467E-07 4 0.3217295E-07 5 0.3094968E-07 6 0.6138069E-08 7 0.4348491E-09 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 5 -4 0 0.6004202E-14 1 0.4178190E-06 2 0.6389845E-06 3 0.4724378E-06 4 0.1436356E-06 5 0.3488952E-07 6 0.1302826E-07 7 0.2319540E-09 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 5 -3 0 0.5140856E-13 1 0.1257559E-04 2 0.4260115E-04 3 0.2213558E-04 4 0.1238757E-05 5 0.8073884E-07 6 0.1665252E-07 7 0.1397656E-09 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 5 -2 0 0.1990856E-06 1 0.3026353E-03 2 0.9952953E-03 3 0.1310987E-03 4 0.4935519E-05 5 0.2126940E-06 6 0.2844436E-07 7 0.2900213E-09 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 5 -1 0 0.5195168E-12 1 0.4897642E-02 2 0.3438919E-02 3 0.2071355E-03 4 0.8530953E-05 5 0.2798520E-06 6 0.2760296E-07 7 0.5254132E-09 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 5 0 0 0.4554558E-14 1 0.7019751E-02 2 0.4334547E-02 3 0.1456267E-03 4 0.3987367E-05 5 0.1977601E-06 6 0.2094340E-07 7 0.1960642E-09 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 5 1 0 0.2959090E-01 1 0.1113645E-01 2 0.6264964E-03 3 0.2377910E-03 4 0.1801905E-04 5 0.4734233E-06 6 0.2020637E-07 7 0.1852855E-09 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 5 2 0 0.7611618E-14 1 0.2000728E-01 2 0.6173893E-02 3 0.4336509E-03 4 0.9176712E-05 5 0.2099526E-06 6 0.3388102E-07 7 0.5591456E-09 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 5 3 0 0.1046159E-12 1 0.2444720E-02 2 0.1143703E-02 3 0.5422873E-03 4 0.9137903E-04 5 0.3235553E-05 6 0.4742366E-07 7 0.2805458E-09 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 5 4 0 0.4738073E-06 1 0.3901291E-04 2 0.1545590E-03 3 0.3420381E-04 4 0.4535939E-05 5 0.3704951E-06 6 0.4406074E-07 7 0.8023310E-09 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 5 5 0 0.7430074E-13 1 0.3134963E-05 2 0.5220728E-05 3 0.2981326E-05 4 0.4791290E-06 5 0.4151594E-06 6 0.2478354E-07 7 0.2138438E-09 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 7 -7 0 0.1243609E-16 1 0.1849426E-08 2 0.1847913E-08 3 0.1747011E-08 4 0.1040268E-08 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 7 -6 0 0.5860425E-17 1 0.8874777E-09 2 0.4127357E-08 3 0.3273184E-08 4 0.3746554E-08 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 7 -5 0 0.1284259E-08 1 0.3018880E-08 2 0.1457460E-07 3 0.3053233E-08 4 0.1632839E-08 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 7 -4 0 0.2575322E-17 1 0.1136863E-08 2 0.1221550E-07 3 0.4004436E-08 4 0.6185331E-08 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 7 -3 0 0.1678833E-16 1 0.1144406E-07 2 0.3870183E-07 3 0.3923220E-07 4 0.2556936E-07 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 7 -2 0 0.7029520E-09 1 0.4294162E-07 2 0.1159295E-06 3 0.2293144E-07 4 0.2350966E-07 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 7 -1 0 0.7870751E-16 1 0.7580523E-06 2 0.1605386E-05 3 0.4369195E-06 4 0.9322367E-07 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 7 0 0 0.7053981E-17 1 0.5423005E-05 2 0.2339344E-05 3 0.2448019E-06 4 0.6588293E-07 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 7 1 0 0.2906166E-04 1 0.4475680E-04 2 0.4145558E-05 3 0.8364194E-07 4 0.1877375E-07 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 7 2 0 0.1414221E-17 1 0.2091223E-04 2 0.5644786E-05 3 0.2652130E-06 4 0.6049780E-07 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 7 3 0 0.3399555E-16 1 0.1297864E-05 2 0.1039453E-05 3 0.1270921E-06 4 0.1303343E-07 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 7 4 0 0.4661061E-08 1 0.6564675E-07 2 0.1559933E-06 3 0.2231587E-06 4 0.1303273E-07 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 7 5 0 0.2372818E-16 1 0.8984216E-07 2 0.3572714E-07 3 0.2036416E-07 4 0.2391039E-07 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 7 6 0 0.7602068E-17 1 0.3016758E-07 2 0.6548050E-08 3 0.2623167E-07 4 0.1130224E-07 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 7 7 0 0.2744284E-07 1 0.5460401E-07 2 0.1541231E-07 3 0.8879462E-08 4 0.3727559E-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 = 1.0017408 average vibrational energy (ev) = 0.000000 average rotational energy (ev) = 0.081609 average diffraction energy (ev) = 0.024000 the reaction probability = -0.1740792D-02 $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ total energy = -0.43075278D+01 trans energy = 0.49285714D+00 trans energy in z = 0.49285714D+00 total momentum = 0.11536724D+02 $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ ************************************ rotation-diffraction summed probabilities ************************************ v probability av edif av erot 0 0.1000570E+01 0.2936116E-01 0.8496151E-01 1 0.2696815E-06 0.1441627E-01 0.1447186E-01 ************************************ diffraction summed probabilities ************************************ v irot j m probability 0 13 1 -1 0.3659664E-01 0 17 1 0 0.1054205E+00 0 21 1 1 0.1064093E+00 0 7 3 -3 0.5641951E-02 0 10 3 -2 0.2295633E-01 0 14 3 -1 0.6643061E-01 0 18 3 0 0.6466431E-01 0 22 3 1 0.1599984E+00 0 25 3 2 0.1600639E+00 0 28 3 3 0.1421614E+00 0 3 5 -5 0.1668065E-05 0 5 5 -4 0.1899153E-04 0 8 5 -3 0.4199432E-03 0 11 5 -2 0.4796093E-02 0 15 5 -1 0.1989727E-01 0 19 5 0 0.1507867E-01 0 23 5 1 0.4736672E-01 0 26 5 2 0.3503998E-01 0 29 5 3 0.6231139E-02 0 31 5 4 0.5381513E-03 0 33 5 5 0.5475355E-04 0 1 7 -7 0.9371109E-08 0 2 7 -6 0.1532295E-07 0 4 7 -5 0.3069569E-07 0 6 7 -4 0.6951455E-07 0 9 7 -3 0.4970220E-06 0 12 7 -2 0.6179573E-05 0 16 7 -1 0.2677513E-04 0 20 7 0 0.6489810E-04 0 24 7 1 0.4456190E-03 0 27 7 2 0.2088311E-03 0 30 7 3 0.2848868E-04 0 32 7 4 0.1741791E-05 0 34 7 5 0.1692075E-06 0 35 7 6 0.9969883E-07 0 36 7 7 0.1076388E-06 1 13 1 -1 0.3381070E-07 1 17 1 0 0.3957872E-07 1 21 1 1 0.1962921E-06 1 7 3 -3 0.0000000E+00 1 10 3 -2 0.0000000E+00 1 14 3 -1 0.0000000E+00 1 18 3 0 0.0000000E+00 1 22 3 1 0.0000000E+00 1 25 3 2 0.0000000E+00 1 28 3 3 0.0000000E+00 1 3 5 -5 0.0000000E+00 1 5 5 -4 0.0000000E+00 1 8 5 -3 0.0000000E+00 1 11 5 -2 0.0000000E+00 1 15 5 -1 0.0000000E+00 1 19 5 0 0.0000000E+00 1 23 5 1 0.0000000E+00 1 26 5 2 0.0000000E+00 1 29 5 3 0.0000000E+00 1 31 5 4 0.0000000E+00 1 33 5 5 0.0000000E+00 1 1 7 -7 0.0000000E+00 1 2 7 -6 0.0000000E+00 1 4 7 -5 0.0000000E+00 1 6 7 -4 0.0000000E+00 1 9 7 -3 0.0000000E+00 1 12 7 -2 0.0000000E+00 1 16 7 -1 0.0000000E+00 1 20 7 0 0.0000000E+00 1 24 7 1 0.0000000E+00 1 27 7 2 0.0000000E+00 1 30 7 3 0.0000000E+00 1 32 7 4 0.0000000E+00 1 34 7 5 0.0000000E+00 1 35 7 6 0.0000000E+00 1 36 7 7 0.0000000E+00 ************************************ probabilities as function of diffraction order ************************************ v, j, mj = 0 1 -1 0 0.2525096E-12 1 0.1545780E-01 2 0.6507564E-02 3 0.8271089E-02 4 0.4835267E-02 5 0.1397745E-02 6 0.1251016E-03 7 0.2067741E-05 8 0.1380471E-07 9 0.4666142E-09 v, j, mj = 0 1 0 0 0.1431787E-12 1 0.1770814E-01 2 0.6595377E-01 3 0.1985034E-01 4 0.1818534E-02 5 0.8662157E-04 6 0.2926124E-05 7 0.9906373E-07 8 0.1715936E-07 9 0.1599589E-08 v, j, mj = 0 1 1 0 0.2824892E-01 1 0.4719521E-01 2 0.1218196E-01 3 0.1523826E-01 4 0.3267814E-02 5 0.2180318E-03 6 0.5702285E-04 7 0.2046627E-05 8 0.3726107E-07 9 0.1158033E-08 v, j, mj = 0 3 -3 0 0.4280253E-11 1 0.2894322E-03 2 0.2817314E-02 3 0.1833971E-02 4 0.6311035E-03 5 0.6826933E-04 6 0.1832101E-05 7 0.2438119E-07 8 0.3741866E-08 9 0.0000000E+00 v, j, mj = 0 3 -2 0 0.4941910E-05 1 0.6196403E-02 2 0.1410325E-01 3 0.2346286E-02 4 0.2865127E-03 5 0.1817984E-04 6 0.7368887E-06 7 0.7883181E-08 8 0.1070401E-07 9 0.0000000E+00 v, j, mj = 0 3 -1 0 0.3687294E-10 1 0.5077803E-01 2 0.9333455E-02 3 0.5103610E-02 4 0.1034781E-02 5 0.1699469E-03 6 0.1066579E-04 7 0.1141694E-06 8 0.1205364E-07 9 0.0000000E+00 v, j, mj = 0 3 0 0 0.1064718E-13 1 0.4739929E-01 2 0.1232261E-01 3 0.4169646E-02 4 0.7049213E-03 5 0.6604723E-04 6 0.1744983E-05 7 0.3609283E-07 8 0.1215273E-07 9 0.0000000E+00 v, j, mj = 0 3 1 0 0.3199111E-01 1 0.6660300E-01 2 0.4105039E-01 3 0.1857379E-01 4 0.1701451E-02 5 0.7281852E-04 6 0.5786689E-05 7 0.6001273E-07 8 0.1130620E-07 9 0.0000000E+00 v, j, mj = 0 3 2 0 0.1872745E-12 1 0.3366815E-01 2 0.1071836E+00 3 0.1852721E-01 4 0.6528301E-03 5 0.3105095E-04 6 0.1020550E-05 7 0.4694539E-07 8 0.1143943E-07 9 0.0000000E+00 v, j, mj = 0 3 3 0 0.4732109E-11 1 0.1712621E-02 2 0.3157747E-01 3 0.6145757E-01 4 0.3949198E-01 5 0.7626607E-02 6 0.2934317E-03 7 0.1758863E-05 8 0.3093033E-08 9 0.0000000E+00 v, j, mj = 0 5 -5 0 0.3948167E-07 1 0.3417797E-07 2 0.1030788E-05 3 0.4302808E-06 4 0.7799871E-07 5 0.2721694E-07 6 0.1844561E-07 7 0.9675309E-08 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 5 -4 0 0.2546424E-13 1 0.2919472E-05 2 0.9344549E-05 3 0.6143167E-05 4 0.5245253E-06 5 0.3005619E-07 6 0.2126943E-07 7 0.8488744E-08 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 5 -3 0 0.4798170E-12 1 0.4198150E-04 2 0.2733925E-03 3 0.9630179E-04 4 0.7904622E-05 5 0.3412655E-06 6 0.1383229E-07 7 0.7682743E-08 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 5 -2 0 0.6976447E-06 1 0.1145883E-02 2 0.3369228E-02 3 0.2625788E-03 4 0.1682531E-04 5 0.8538944E-06 6 0.1848559E-07 7 0.7708843E-08 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 5 -1 0 0.4151222E-11 1 0.1348761E-01 2 0.6198972E-02 3 0.1932496E-03 4 0.1623082E-04 5 0.1157512E-05 6 0.4640689E-07 7 0.5777517E-08 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 5 0 0 0.8337827E-14 1 0.1082924E-01 2 0.4217809E-02 3 0.2752571E-04 4 0.3462197E-05 5 0.6129074E-06 6 0.2293245E-07 7 0.3623511E-08 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 5 1 0 0.3990700E-01 1 0.4299180E-02 2 0.2131927E-02 3 0.9291530E-03 4 0.9675630E-04 5 0.2652583E-05 6 0.3937385E-07 7 0.1023169E-07 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 5 2 0 0.5238935E-13 1 0.2718632E-01 2 0.7300461E-02 3 0.5450381E-03 4 0.7889979E-05 5 0.2181350E-06 6 0.4144343E-07 7 0.4998213E-08 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 5 3 0 0.6204479E-12 1 0.4384335E-02 2 0.9824950E-03 3 0.6180269E-03 4 0.2244568E-03 5 0.2145677E-04 6 0.3614824E-06 7 0.7005525E-08 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 5 4 0 0.8375571E-06 1 0.1313353E-03 2 0.3213032E-03 3 0.6335919E-04 4 0.1989183E-04 5 0.1283949E-05 6 0.1311248E-06 7 0.9089587E-08 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 5 5 0 0.6088859E-12 1 0.4249253E-05 2 0.2848068E-04 3 0.1989026E-04 4 0.1616905E-05 5 0.4618420E-06 6 0.3999079E-07 7 0.1461474E-07 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 7 -7 0 0.6878678E-17 1 0.2757183E-08 2 0.1563828E-08 3 0.2870040E-08 4 0.1363855E-08 5 0.8162036E-09 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 7 -6 0 0.5387404E-16 1 0.3304609E-08 2 0.1160673E-08 3 0.7839122E-08 4 0.2234631E-08 5 0.7839131E-09 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 7 -5 0 0.6587646E-08 1 0.9410364E-08 2 0.4793911E-08 3 0.4554072E-08 4 0.3994336E-08 5 0.1355361E-08 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 7 -4 0 0.2687303E-16 1 0.5009725E-08 2 0.3412337E-07 3 0.1613442E-07 4 0.8532534E-08 5 0.5714493E-08 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 7 -3 0 0.7462477E-15 1 0.1905736E-07 2 0.4014217E-06 3 0.5310328E-07 4 0.1309672E-07 5 0.1034298E-07 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 7 -2 0 0.6270495E-08 1 0.1283029E-05 2 0.4426114E-05 3 0.3897837E-06 4 0.6093124E-07 5 0.1344387E-07 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 7 -1 0 0.2429065E-14 1 0.1110174E-04 2 0.1414880E-04 3 0.1438608E-05 4 0.7646182E-07 5 0.9524528E-08 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 7 0 0 0.1294178E-16 1 0.4582374E-04 2 0.1821135E-04 3 0.7677493E-06 4 0.8224664E-07 5 0.1301758E-07 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 7 1 0 0.1805816E-03 1 0.2311752E-03 2 0.3169939E-04 3 0.2103169E-05 4 0.5260591E-07 5 0.7007332E-08 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 7 2 0 0.2453215E-16 1 0.1703113E-03 2 0.3704748E-04 3 0.1395993E-05 4 0.6671628E-07 5 0.9703221E-08 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 7 3 0 0.9712653E-15 1 0.1800856E-04 2 0.9557246E-05 3 0.8039245E-06 4 0.1014918E-06 5 0.1745532E-07 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 7 4 0 0.1319214E-07 1 0.5494181E-06 2 0.9472982E-06 3 0.1256596E-06 4 0.8754669E-07 5 0.1867610E-07 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 7 5 0 0.2101173E-15 1 0.2200641E-07 2 0.3091156E-07 3 0.2974312E-07 4 0.7075333E-07 5 0.1579310E-07 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 7 6 0 0.1629616E-15 1 0.1472560E-07 2 0.3161075E-07 3 0.1483542E-07 4 0.2778727E-07 5 0.1073979E-07 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 7 7 0 0.8782276E-09 1 0.4372949E-07 2 0.4118136E-07 3 0.1233226E-07 4 0.6083147E-08 5 0.3434359E-08 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 1 1 -1 0 0.2069267E-16 1 0.6467746E-08 2 0.2731998E-07 3 0.2296949E-10 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 1 1 0 0 0.2471430E-17 1 0.1653258E-07 2 0.2283257E-07 3 0.2135709E-09 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 1 1 1 0 0.4911438E-07 1 0.8798773E-07 2 0.5911298E-07 3 0.7702489E-10 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 sum of the probabilities = 1.0005706 average vibrational energy (ev) = 0.000000 average rotational energy (ev) = 0.084961 average diffraction energy (ev) = 0.029361 the reaction probability = -0.5705747D-03 etrans(icomin)= 0.151114 etrans(icomax)= 0.548327 etrans= 0.550000 CPU TIMES Total computation 89344.0302 (a) ... Propagating the wavefunction 87425.0212 (b) Setup time 1718.2114 Saving the wave function for rerun 40.1200 Calculating averages 4.5797 Calculating and saving BK-coeffs 10.7154 Asymptotic analysis 3.0654 Saving the flux coefficients 0.0000 Flux analysis 0.0000 ----------------------------------------------------- Sum 89201.7131 (a) ... FFTs along X and Y 4215.4099 Kinetic energy operation along Z 24093.2413 Kinetic energy operation along r 17721.6650 Potential energy multiplication 11052.5703 Legengre transforms 24425.7265 Shifting the wavefunction 1811.8198 Kinetic energy multiplications (xy) 404.3824 Absorbing the wavefunction 476.5207 Projection formalism 14.8725 Operations on specular grid 0.1652 ----------------------------------------------------- Sum 84216.3736 (b) ... Potential initialisation time 0.0000 Potential setup time 1697.5068 FFTs along X 2166.5158 FFTs along Y 2048.8940 Time spent on FGH for asympwf 0.4520 Ending date and time: Fri Jul 19 16:01:16 CEST 2019