Starting date and time: Fri Jul 19 18:58:27 CEST 2019 Calculation run on nodes/processors: *** SPO-DVR program version 5.16 (Compiled using IFORT for X86 on Jul 5 2019 at 10:16:08) run on 20190719 at 185827.399 *** * 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: v0j3mj3-0.15eV-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: 3 * Initial rotational quantum number V: 0 * Only computing the potential: F * Imposing a minimum value on the potential: F * Imposing a maximum value on the potential: T * Maximum value imposed on the potential: 0.10000000E+02 * Using symmetry in setting up the potential: F * Potential mixing alfa value: 0.00000000E+00 * Using a quadratic optical potential on the scattering grid in Z: * Optical potential in Z start at (bohr): 0.15200000E+02 * Optical potential in Z ends at (bohr): 0.18700000E+02 * Optical potential in Z absorbs optimally for (eV): 0.10000000E+00 * Using a quadratic optical potential on the scattering grid in r: * Optical potential in r start at (bohr): 0.45500000E+01 * Optical potential in r ends at (bohr): 0.90500000E+01 * Optical potential in r absorbs optimally for (eV): 0.10000000E+00 * Using a quadratic optical potential on the specular grid in Z: * Optical potential in Z start at (bohr): 0.19800000E+02 * Optical potential in Z ends at (bohr): 0.24100000E+02 * Optical potential in Z specular absorbs optimally for (eV 0.80000000E-01 * Initial energy parallel to the surface (eV): 0.00000000E+00 * Azimuthal angle of the incident molecule (degrees): 0.00000000E+00 * Using a switching function for the potential in Z: F * Switching function starts at (bohr): 0.65000000E+01 * Switching function ends at (bohr): 0.70000000E+01 * S-matrix elements written to file 3: T * Rot-vib-diff resolved probs written to file 25: T * Rot-diff resolved probs written to file 10: T * Dumping debug information to file: F * Dumping full S-matrix to file fil10: F * Tolerance for transferring the wavefunction (nproj = 2): 0.10000000E-08 * Validating the input... * Processing the input... *** THE INPUT FOR ROTATIONAL DEGREES OF FREEDOM *** * J in: 3 * Mj in: 3 * 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 = 3 ... *** CONTINUING SETUP II *** * Setting up the angular DVR/FBR transform module and the transformation matric es ... *** SETUP DONE *** ******************************************************************************** INFO FROM MISCELLANEOUS SETUP ******************************************************************************** grid interval size in kz dir. (scat. grid) = 0.317333 grid interval size in kz dir. (spec. grid) = 0.249333 initial momentum in z direction = 9.275865 grid interval size in kr dir. = 0.747998 grid interval size in kx dir. = 1.491644 initial momentum in reciprocal x direction = 0.000000 grid interval size in ky dir. = 1.491644 initial momentum in reciprocal y direction = 0.000000 For backward compatibility: nmoder = 4 asymptotic analysis at z = 15.200000 No flux analysis performed. nzpot = 162 optical potential in z scat.grid: nzchsp = 163 z(nzchsp)= 15.200000 optical potential in z scat.grid: nzchmx = 198 z(nzchmx)= 18.700000 optical potential in z spec.grid: nschsp = 209 z(nschsp)= 19.800000 optical potential in z spec.grid: nschmx = 252 z(nschmx)= 24.100000 optical potential in r scat.grid: nrchsp = 26 r(nrchsp)= 4.550000 optical potential in r scat.grid: nrchmx = 56 r(nrchmx)= 9.050000 max kinetic energy in r (ev) = 6.497306 with current time interval in the analysis the max total energy for which results can be obtained (eV) = 1.709743 zero of etot is energy lowest h2 state the 95% confidence interval defined by alfwv and enrgy: ectmin (ev) = 0.150000 ectmax (ev) = 0.550000 Total time for potential initialisation = 0.27894974E-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 = 156 iz = 160 iz = 145 iz = 149 iz = 143 iz = 153 iz = 157 iz = 161 iz = 146 iz = 150 iz = 154 iz = 158 iz = 162 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 = 0.17562981E+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 = 208 ******************************************************************************** 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 = 7318 ******************************************************************************** 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 1.47228310 0.33589102E-01 0.13500000E+04 0.99999828 13.99129303 1.47227828 0.23771096E-01 0.14000000E+04 0.99999822 13.86493486 1.47227918 0.16829983E-01 0.14500000E+04 0.99999815 13.73855660 1.47229035 0.11939054E-01 0.15000000E+04 0.99999809 13.61215650 1.47229831 0.84968500E-02 0.15500000E+04 0.99999803 13.48573256 1.47229642 0.60728807E-02 0.16000000E+04 0.99999796 13.35928254 1.47229887 0.43625294E-02 0.16500000E+04 0.99999790 13.23280386 1.47230150 0.31518873E-02 0.17000000E+04 0.99999783 13.10629360 1.47230546 0.22914411E-02 0.17500000E+04 0.99999777 12.97974849 1.47231751 0.16769298E-02 0.18000000E+04 0.99999771 12.85316494 1.47234032 0.12356790E-02 0.18500000E+04 0.99999764 12.72653898 1.47236038 0.91697884E-03 0.19000000E+04 0.99999758 12.59986635 1.47237227 0.68536585E-03 0.19500000E+04 0.99999752 12.47314251 1.47239053 0.51595935E-03 0.20000000E+04 0.99999745 12.34636270 1.47241146 0.39123414E-03 0.20500000E+04 0.99999739 12.21952193 1.47243444 0.29879093E-03 0.21000000E+04 0.99999733 12.09261504 1.47246713 0.22981234E-03 0.21500000E+04 0.99999726 11.96563677 1.47250887 0.17799559E-03 0.22000000E+04 0.99999720 11.83858167 1.47254628 0.13881016E-03 0.22500000E+04 0.99999713 11.71144425 1.47257571 0.10898041E-03 0.23000000E+04 0.99999707 11.58421887 1.47261133 0.86124746E-04 0.23500000E+04 0.99999701 11.45689984 1.47265007 0.68500121E-04 0.24000000E+04 0.99999694 11.32948134 1.47268934 0.54823697E-04 0.24500000E+04 0.99999688 11.20195751 1.47273838 0.44145490E-04 0.25000000E+04 0.99999682 11.07432242 1.47279286 0.35757808E-04 0.25500000E+04 0.99999675 10.94657011 1.47284137 0.29130363E-04 0.26000000E+04 0.99999669 10.81869460 1.47288142 0.23863517E-04 0.26500000E+04 0.99999663 10.69068998 1.47292730 0.19654139E-04 0.27000000E+04 0.99999656 10.56255045 1.47297691 0.16271923E-04 0.27500000E+04 0.99999650 10.43427043 1.47302593 0.13539723E-04 0.28000000E+04 0.99999644 10.30584462 1.47308464 0.11321268E-04 0.28500000E+04 0.99999637 10.17726818 1.47314629 0.95109954E-05 0.29000000E+04 0.99999631 10.04853686 1.47320124 0.80266925E-05 0.29500000E+04 0.99999624 9.91964720 1.47324821 0.68037835E-05 0.30000000E+04 0.99999618 9.79059673 1.47330230 0.57920848E-05 0.30500000E+04 0.99999612 9.66138423 1.47336129 0.49513085E-05 0.31000000E+04 0.99999605 9.53201001 1.47342015 0.42496075E-05 0.31500000E+04 0.99999599 9.40247621 1.47348978 0.36615499E-05 0.32000000E+04 0.99999593 9.27278718 1.47356283 0.31667526E-05 0.32500000E+04 0.99999586 9.14294981 1.47363064 0.27488098E-05 0.33000000E+04 0.99999580 9.01297400 1.47369548 0.23944470E-05 0.33500000E+04 0.99999573 8.88287305 1.47377292 0.20928656E-05 0.34000000E+04 0.99999567 8.75266415 1.47386215 0.18352531E-05 0.34500000E+04 0.99999561 8.62236884 1.47395961 0.16144138E-05 0.35000000E+04 0.99999554 8.49201353 1.47407733 0.14244697E-05 0.35500000E+04 0.99999548 8.36162995 1.47421124 0.12603621E-05 0.36000000E+04 0.99999541 8.23125568 1.47435537 0.11185667E-05 0.36500000E+04 0.99999535 8.10093459 1.47451924 0.99547916E-06 0.37000000E+04 0.99999528 7.97071730 1.47472062 0.88828261E-06 0.37500000E+04 0.99999521 7.84066162 1.47496494 0.79463391E-06 0.38000000E+04 0.99999514 7.71083284 1.47525273 0.71259827E-06 0.38500000E+04 0.99999507 7.58130411 1.47560123 0.64056848E-06 0.39000000E+04 0.99999500 7.45215665 1.47601428 0.57718563E-06 0.39500000E+04 0.99999493 7.32347991 1.47649136 0.52107930E-06 0.40000000E+04 0.99999484 7.19537171 1.47705210 0.47166507E-06 0.40500000E+04 0.99999475 7.06793816 1.47771850 0.42787140E-06 0.41000000E+04 0.99999463 6.94129364 1.47850275 0.38895549E-06 0.41500000E+04 0.99999449 6.81556055 1.47940835 0.35427007E-06 0.42000000E+04 0.99999430 6.69086904 1.48045474 0.32326198E-06 0.42500000E+04 0.99999403 6.56735665 1.48164699 0.29548266E-06 0.43000000E+04 0.99999366 6.44516784 1.48298183 0.27058329E-06 0.43500000E+04 0.99999313 6.32445347 1.48447318 0.24808445E-06 0.44000000E+04 0.99999238 6.20537019 1.48613011 0.22810825E-06 0.44500000E+04 0.99999133 6.08807985 1.48794813 0.21016382E-06 0.45000000E+04 0.99998986 5.97274881 1.48990915 0.19396428E-06 0.45500000E+04 0.99998786 5.85954726 1.49200288 0.17926286E-06 0.46000000E+04 0.99998515 5.74864856 1.49420484 0.16587761E-06 0.46500000E+04 0.99998157 5.64022849 1.49647890 0.15368181E-06 0.47000000E+04 0.99997690 5.53446450 1.49880273 0.14257418E-06 0.47500000E+04 0.99997092 5.43153486 1.50115286 0.13245746E-06 0.48000000E+04 0.99996341 5.33161767 1.50349602 0.12323882E-06 0.48500000E+04 0.99995413 5.23488973 1.50579598 0.11483878E-06 0.49000000E+04 0.99994287 5.14152532 1.50802867 0.10718919E-06 0.49500000E+04 0.99992945 5.05169482 1.51017198 0.10001497E-06 0.50000000E+04 0.99991371 4.96556325 1.51220246 0.93653542E-07 0.50500000E+04 0.99989559 4.88328875 1.51411649 0.87813170E-07 0.51000000E+04 0.99987507 4.80502107 1.51591598 0.82416369E-07 0.51500000E+04 0.99985222 4.73090023 1.51759313 0.77406238E-07 0.52000000E+04 0.99982718 4.66105554 1.51913407 0.72748269E-07 0.52500000E+04 0.99980020 4.59560500 1.52052190 0.68421530E-07 0.53000000E+04 0.99977158 4.53465524 1.52173208 0.64407591E-07 0.53500000E+04 0.99974171 4.47830187 1.52272774 0.60685818E-07 0.54000000E+04 0.99971099 4.42663007 1.52348060 0.57235443E-07 0.54500000E+04 0.99967990 4.37971518 1.52397161 0.54037220E-07 0.55000000E+04 0.99964887 4.33762302 1.52419199 0.51077201E-07 0.55500000E+04 0.99961837 4.30040981 1.52415751 0.48153932E-07 0.56000000E+04 0.99958880 4.26812136 1.52391148 0.45622789E-07 0.56500000E+04 0.99956052 4.24079198 1.52351125 0.43278156E-07 0.57000000E+04 0.99953385 4.21844334 1.52300328 0.41092254E-07 0.57500000E+04 0.99950899 4.20108389 1.52241371 0.39048973E-07 0.58000000E+04 0.99948612 4.18870909 1.52173561 0.37128982E-07 0.58500000E+04 0.99946530 4.18130260 1.52092800 0.35309309E-07 0.59000000E+04 0.99944654 4.17883795 1.51994185 0.33633947E-07 0.59500000E+04 0.99942978 4.18128021 1.51875235 0.32067790E-07 0.60000000E+04 0.99941493 4.18858692 1.51738073 0.30523833E-07 0.60500000E+04 0.99940184 4.20070809 1.51589329 0.29107906E-07 0.61000000E+04 0.99939035 4.21758537 1.51438039 0.27822544E-07 0.61500000E+04 0.99938028 4.23915100 1.51291416 0.26505916E-07 0.62000000E+04 0.99937146 4.26532734 1.51151006 0.25178372E-07 0.62500000E+04 0.99936374 4.29602741 1.51012540 0.24229765E-07 0.63000000E+04 0.99935695 4.33115637 1.50869033 0.23021992E-07 0.63500000E+04 0.99935096 4.37061330 1.50715349 0.21831933E-07 0.64000000E+04 0.99934566 4.41429284 1.50551800 0.21315114E-07 0.64500000E+04 0.99934095 4.46208582 1.50384699 0.20547623E-07 0.65000000E+04 0.99933674 4.51387931 1.50223037 0.18983146E-07 0.65500000E+04 0.99933295 4.56955629 1.50073077 0.18607340E-07 0.66000000E+04 0.99932952 4.62899550 1.49934951 0.19417256E-07 0.66500000E+04 0.99932640 4.69207207 1.49803126 0.18196768E-07 0.67000000E+04 0.99932354 4.75865852 1.49670489 0.16586909E-07 0.67500000E+04 0.99932090 4.82862614 1.49533416 0.19916510E-07 0.68000000E+04 0.99931844 4.90184596 1.49394359 0.24728257E-07 0.68500000E+04 0.99931615 4.97818930 1.49260140 0.24529786E-07 ==> ZAnalysis on specular channel fixed at Z = 0.16800000E+02 0.69000000E+04 0.99931400 5.05752785 1.49137089 0.28182940E-07 0.69500000E+04 0.99931198 5.13973357 1.49026851 0.48105845E-07 0.70000000E+04 0.99931007 5.22467885 1.48925548 0.74307170E-07 0.70500000E+04 0.99930828 5.31223688 1.48826800 0.97017639E-07 0.71000000E+04 0.99930658 5.40228220 1.48726495 0.14346869E-06 0.71500000E+04 0.99930498 5.49469136 1.48625734 0.24756906E-06 0.72000000E+04 0.99930346 5.58934328 1.48529773 0.40071652E-06 0.72500000E+04 0.99930201 5.68611946 1.48443801 0.59449473E-06 0.73000000E+04 0.99930062 5.78490404 1.48368977 0.90010369E-06 0.73500000E+04 0.99929928 5.88558386 1.48301585 0.14309801E-05 0.74000000E+04 0.99929795 5.98804855 1.48235892 0.22384981E-05 0.74500000E+04 0.99929660 6.09219082 1.48168519 0.33527041E-05 0.75000000E+04 0.99929521 6.19790654 1.48100897 0.49499571E-05 0.75500000E+04 0.99929370 6.30509500 1.48037914 0.73645640E-05 0.76000000E+04 0.99929202 6.41365890 1.47983881 0.10891903E-04 0.76500000E+04 0.99929008 6.52350439 1.47939010 0.15729074E-04 0.77000000E+04 0.99928778 6.63454108 1.47899117 0.22233395E-04 0.77500000E+04 0.99928498 6.74668200 1.47858779 0.31126555E-04 0.78000000E+04 0.99928150 6.85984360 1.47815514 0.43275096E-04 0.78500000E+04 0.99927714 6.97394567 1.47771599 0.59345633E-04 0.79000000E+04 0.99927163 7.08891121 1.47732087 0.79905321E-04 0.79500000E+04 0.99926461 7.20466635 1.47700662 0.10588594E-03 0.80000000E+04 0.99925567 7.32114014 1.47676594 0.13869310E-03 0.80500000E+04 0.99924427 7.43826441 1.47655147 0.17967400E-03 0.81000000E+04 0.99922977 7.55597356 1.47631191 0.22960074E-03 0.81500000E+04 0.99921135 7.67420429 1.47603189 0.28886489E-03 0.82000000E+04 0.99918802 7.79289539 1.47574322 0.35805684E-03 0.82500000E+04 0.99915859 7.91198733 1.47549825 0.43798237E-03 0.83000000E+04 0.99912159 8.03142193 1.47532749 0.52887855E-03 0.83500000E+04 0.99907527 8.15114203 1.47521448 0.62969343E-03 0.84000000E+04 0.99901751 8.27109106 1.47510759 0.73827370E-03 0.84500000E+04 0.99894581 8.39121265 1.47495992 0.85211556E-03 0.85000000E+04 0.99885716 8.51145018 1.47476626 0.96861922E-03 0.85500000E+04 0.99874804 8.63174634 1.47456659 0.10845034E-02 0.86000000E+04 0.99861432 8.75204265 1.47441324 0.11952410E-02 0.86500000E+04 0.99845121 8.87227913 1.47432877 0.12954550E-02 0.87000000E+04 0.99825319 8.99239403 1.47428774 0.13801175E-02 0.87500000E+04 0.99801399 9.11232366 1.47423599 0.14454853E-02 0.88000000E+04 0.99772655 9.23200234 1.47413314 0.14890989E-02 0.88500000E+04 0.99738301 9.35136252 1.47398481 0.15093468E-02 0.89000000E+04 0.99697472 9.47033496 1.47383781 0.15054682E-02 0.89500000E+04 0.99649226 9.58884901 1.47374202 0.14781915E-02 0.90000000E+04 0.99592548 9.70683307 1.47371051 0.14303484E-02 0.90500000E+04 0.99526356 9.82421496 1.47370908 0.13667638E-02 0.91000000E+04 0.99449505 9.94092237 1.47368279 0.12934490E-02 0.91500000E+04 0.99360792 10.05688325 1.47359927 0.12167508E-02 0.92000000E+04 0.99258957 10.17202606 1.47347485 0.11429787E-02 0.92500000E+04 0.99142690 10.28627991 1.47336125 0.10784613E-02 0.93000000E+04 0.99010632 10.39957473 1.47330376 0.10296700E-02 0.93500000E+04 0.98861377 10.51184133 1.47330532 0.10031141E-02 0.94000000E+04 0.98693478 10.62301158 1.47332447 0.10050311E-02 0.94500000E+04 0.98505456 10.73301864 1.47330803 0.10410899E-02 0.95000000E+04 0.98295807 10.84179737 1.47323334 0.11162653E-02 0.95500000E+04 0.98063018 10.94928486 1.47312670 0.12348919E-02 0.96000000E+04 0.97805581 11.05542092 1.47304198 0.14008249E-02 0.96500000E+04 0.97522011 11.16014883 1.47301652 0.16175787E-02 0.97000000E+04 0.97210861 11.26341578 1.47304111 0.18883218E-02 0.97500000E+04 0.96870739 11.36517344 1.47306729 0.22157567E-02 0.98000000E+04 0.96500318 11.46537835 1.47304581 0.26020052E-02 0.98500000E+04 0.96098355 11.56399229 1.47296663 0.30486134E-02 0.99000000E+04 0.95663705 11.66098268 1.47286855 0.35566858E-02 0.99500000E+04 0.95195334 11.75632308 1.47280875 0.41270954E-02 0.10000000E+05 0.94692349 11.84999379 1.47281640 0.47607259E-02 0.10050000E+05 0.94154014 11.94198265 1.47286843 0.54586546E-02 0.10100000E+05 0.93579779 12.03228583 1.47290629 0.62221687E-02 0.10150000E+05 0.92969302 12.12090866 1.47288074 0.70525593E-02 0.10200000E+05 0.92322467 12.20786619 1.47279083 0.79507405E-02 0.10250000E+05 0.91639386 12.29318338 1.47268668 0.89168251E-02 0.10300000E+05 0.90920403 12.37689482 1.47263159 0.99496877E-02 0.10350000E+05 0.90166073 12.45904399 1.47265307 0.11046585E-01 0.10400000E+05 0.89377140 12.53968197 1.47272180 0.12203009E-01 0.10450000E+05 0.88554505 12.61886588 1.47277415 0.13412917E-01 0.10500000E+05 0.87699199 12.69665727 1.47275988 0.14669304E-01 0.10550000E+05 0.86812353 12.77312053 1.47267975 0.15964903E-01 0.10600000E+05 0.85895179 12.84832162 1.47258442 0.17292685E-01 0.10650000E+05 0.84948961 12.92232718 1.47253418 0.18646114E-01 0.10700000E+05 0.83975054 12.99520415 1.47255216 0.20019127E-01 0.10750000E+05 0.82974887 13.06701959 1.47260838 0.21405823E-01 0.10800000E+05 0.81949965 13.13784088 1.47264578 0.22800016E-01 0.10850000E+05 0.80901875 13.20773586 1.47262585 0.24194870E-01 0.10900000E+05 0.79832274 13.27677288 1.47255892 0.25582692E-01 0.10950000E+05 0.78742877 13.34502061 1.47249510 0.26954942E-01 0.11000000E+05 0.77635433 13.41254749 1.47248173 0.28302373E-01 0.11050000E+05 0.76511698 13.47942106 1.47252266 0.29615251E-01 0.11100000E+05 0.75373406 13.54570698 1.47257422 0.30883572E-01 0.11150000E+05 0.74222243 13.61146819 1.47258074 0.32097156E-01 0.11200000E+05 0.73059829 13.67676418 1.47252101 0.33245829E-01 0.11250000E+05 0.71887709 13.74165052 1.47242910 0.34319774E-01 0.11300000E+05 0.70707348 13.80617867 1.47237162 0.35309826E-01 0.11350000E+05 0.69520140 13.87039617 1.47239519 0.36207541E-01 0.11400000E+05 0.68327410 13.93434690 1.47248584 0.37005184E-01 0.11450000E+05 0.67130423 13.99807148 1.47257496 0.37695788E-01 0.11500000E+05 0.65930388 14.06160755 1.47258866 0.38273293E-01 0.11550000E+05 0.64728452 14.12498988 1.47250344 0.38732644E-01 0.11600000E+05 0.63525698 14.18825031 1.47236781 0.39069964E-01 0.11650000E+05 0.62323138 14.25141743 1.47227154 0.39282727E-01 0.11700000E+05 0.61121701 14.31451613 1.47228138 0.39369632E-01 0.11750000E+05 0.59922232 14.37756715 1.47239072 0.39330219E-01 0.11800000E+05 0.58725488 14.44058668 1.47252276 0.39164584E-01 0.11850000E+05 0.57532141 14.50358602 1.47258412 0.38873419E-01 0.11900000E+05 0.56342785 14.56657155 1.47252946 0.38458192E-01 0.11950000E+05 0.55157942 14.62954481 1.47239286 0.37921348E-01 0.12000000E+05 0.53978077 14.69250276 1.47226406 0.37266589E-01 0.12050000E+05 0.52803601 14.75543816 1.47222498 0.36499097E-01 0.12100000E+05 0.51634886 14.81834001 1.47229330 0.35625513E-01 0.12150000E+05 0.50472271 14.88119398 1.47241499 0.34653710E-01 0.12200000E+05 0.49316067 14.94398282 1.47250578 0.33592608E-01 0.12250000E+05 0.48166569 15.00668674 1.47250869 0.32451997E-01 0.12300000E+05 0.47024053 15.06928366 1.47242895 0.31242187E-01 0.12350000E+05 0.45888792 15.13174941 1.47232480 0.29973628E-01 0.12400000E+05 0.44761052 15.19405783 1.47226209 0.28656753E-01 0.12450000E+05 0.43641105 15.25618079 1.47226931 0.27302088E-01 0.12500000E+05 0.42529225 15.31808810 1.47232663 0.25920450E-01 0.12550000E+05 0.41425699 15.37974733 1.47238858 0.24523084E-01 0.12600000E+05 0.40330825 15.44112367 1.47241766 0.23121636E-01 0.12650000E+05 0.39244915 15.50217972 1.47240616 0.21727842E-01 0.12700000E+05 0.38168302 15.56287541 1.47237335 0.20352972E-01 0.12750000E+05 0.37101338 15.62316798 1.47234291 0.19007342E-01 0.12800000E+05 0.36044399 15.68301215 1.47232389 0.17700077E-01 0.12850000E+05 0.34997888 15.74236032 1.47231252 0.16439117E-01 0.12900000E+05 0.33962237 15.80116289 1.47230517 0.15231389E-01 0.12950000E+05 0.32937908 15.85936855 1.47230601 0.14082973E-01 0.13000000E+05 0.31925390 15.91692460 1.47232386 0.12999199E-01 0.13050000E+05 0.30925199 15.97377708 1.47236003 0.11984573E-01 0.13100000E+05 0.29937873 16.02987084 1.47239699 0.11042622E-01 0.13150000E+05 0.28963970 16.08514947 1.47240477 0.10175754E-01 0.13200000E+05 0.28004056 16.13955514 1.47236612 0.93851655E-02 0.13250000E+05 0.27058705 16.19302834 1.47229552 0.86708419E-02 0.13300000E+05 0.26128494 16.24550766 1.47223439 0.80316763E-02 0.13350000E+05 0.25213989 16.29692963 1.47222682 0.74656599E-02 0.13400000E+05 0.24315751 16.34722860 1.47228803 0.69701074E-02 0.13450000E+05 0.23434323 16.39633684 1.47238561 0.65418155E-02 0.13500000E+05 0.22570230 16.44418458 1.47245533 0.61771420E-02 0.13550000E+05 0.21723975 16.49070036 1.47244591 0.58720280E-02 0.13600000E+05 0.20896031 16.53581127 1.47235564 0.56219861E-02 0.13650000E+05 0.20086845 16.57944337 1.47223587 0.54221276E-02 0.13700000E+05 0.19296826 16.62152210 1.47216311 0.52672663E-02 0.13750000E+05 0.18526351 16.66197274 1.47219078 0.51520982E-02 0.13800000E+05 0.17775753 16.70072082 1.47230816 0.50713974E-02 0.13850000E+05 0.17045327 16.73769274 1.47244259 0.50201424E-02 0.13900000E+05 0.16335326 16.77281630 1.47250692 0.49935819E-02 0.13950000E+05 0.15645958 16.80602143 1.47245449 0.49872493E-02 0.14000000E+05 0.14977385 16.83724104 1.47230983 0.49969434E-02 0.14050000E+05 0.14329727 16.86641201 1.47216093 0.50187278E-02 0.14100000E+05 0.13703060 16.89347638 1.47210741 0.50489673E-02 0.14150000E+05 0.13097415 16.91838261 1.47219171 0.50844036E-02 0.14200000E+05 0.12512781 16.94108709 1.47236665 0.51222123E-02 0.14250000E+05 0.11949104 16.96155560 1.47252259 0.51600129E-02 0.14300000E+05 0.11406291 16.97976486 1.47255306 0.51958505E-02 0.14350000E+05 0.10884207 16.99570418 1.47242537 0.52281406E-02 0.14400000E+05 0.10382681 17.00937694 1.47221461 0.52556047E-02 0.14450000E+05 0.09901501 17.02080215 1.47206188 0.52772238E-02 0.14500000E+05 0.09440419 17.03001589 1.47207758 0.52922238E-02 0.14550000E+05 0.08999154 17.03707274 1.47226236 0.53000804E-02 0.14600000E+05 0.08577387 17.04204710 1.47249878 0.53005019E-02 0.14650000E+05 0.08174770 17.04503437 1.47262115 0.52933991E-02 0.14700000E+05 0.07790924 17.04615197 1.47253191 0.52788438E-02 0.14750000E+05 0.07425439 17.04554016 1.47228450 0.52570154E-02 0.14800000E+05 0.07077881 17.04336243 1.47205278 0.52281622E-02 0.14850000E+05 0.06747790 17.03980552 1.47200565 0.51925816E-02 0.14900000E+05 0.06434683 17.03507897 1.47218470 0.51506222E-02 0.14950000E+05 0.06138057 17.02941400 1.47246706 0.51026780E-02 0.15000000E+05 0.05857387 17.02306191 1.47264438 0.50491684E-02 0.15050000E+05 0.05592136 17.01629171 1.47257975 0.49905274E-02 0.15100000E+05 0.05341748 17.00938722 1.47232125 0.49271876E-02 0.15150000E+05 0.05105657 17.00264342 1.47206468 0.48595637E-02 0.15200000E+05 0.04883286 16.99636228 1.47200114 0.47880450E-02 0.15250000E+05 0.04674052 16.99084798 1.47217599 0.47130029E-02 0.15300000E+05 0.04477364 16.98640163 1.47245405 0.46348088E-02 0.15350000E+05 0.04292629 16.98331572 1.47261892 0.45538333E-02 0.15400000E+05 0.04119255 16.98186828 1.47254637 0.44704380E-02 0.15450000E+05 0.03956649 16.98231727 1.47230538 0.43849668E-02 0.15500000E+05 0.03804222 16.98489500 1.47209122 0.42977417E-02 0.15550000E+05 0.03661394 16.98980328 1.47206412 0.42090648E-02 0.15600000E+05 0.03527590 16.99720913 1.47223238 0.41192184E-02 0.15650000E+05 0.03402247 17.00724146 1.47245337 0.40284689E-02 0.15700000E+05 0.03284816 17.01998885 1.47254924 0.39370712E-02 0.15750000E+05 0.03174761 17.03549836 1.47245480 0.38452727E-02 0.15800000E+05 0.03071562 17.05377566 1.47226497 0.37533148E-02 0.15850000E+05 0.02974718 17.07478620 1.47213830 0.36614232E-02 0.15900000E+05 0.02883749 17.09845752 1.47216426 0.35697998E-02 0.15950000E+05 0.02798193 17.12468250 1.47230563 0.34786267E-02 0.16000000E+05 0.02717612 17.15332339 1.47243838 0.33880765E-02 0.16050000E+05 0.02641591 17.18421640 1.47245592 0.32983151E-02 0.16100000E+05 0.02569737 17.21717666 1.47235856 0.32094904E-02 0.16150000E+05 0.02501683 17.25200333 1.47224246 0.31217274E-02 0.16200000E+05 0.02437086 17.28848467 1.47220235 0.30351349E-02 0.16250000E+05 0.02375625 17.32640288 1.47225702 0.29498133E-02 0.16300000E+05 0.02317004 17.36553858 1.47235001 0.28658545E-02 0.16350000E+05 0.02260953 17.40567480 1.47240064 0.27833354E-02 0.16400000E+05 0.02207223 17.44660050 1.47237081 0.27023160E-02 0.16450000E+05 0.02155586 17.48811341 1.47229725 0.26228458E-02 0.16500000E+05 0.02105838 17.53002238 1.47225057 0.25449688E-02 0.16550000E+05 0.02057793 17.57214909 1.47226400 0.24687240E-02 0.16600000E+05 0.02011287 17.61432926 1.47231515 0.23941400E-02 0.16650000E+05 0.01966171 17.65641335 1.47235753 0.23212328E-02 0.16700000E+05 0.01922314 17.69826691 1.47235613 0.22500094E-02 0.16750000E+05 0.01879603 17.73977045 1.47231454 0.21804733E-02 0.16800000E+05 0.01837936 17.78081914 1.47227472 0.21126294E-02 0.16850000E+05 0.01797226 17.82132215 1.47227443 0.20464825E-02 0.16900000E+05 0.01757397 17.86120193 1.47230728 0.19820326E-02 0.16950000E+05 0.01718383 17.90039327 1.47233910 0.19192687E-02 0.17000000E+05 0.01680130 17.93884237 1.47234487 0.18581692E-02 0.17050000E+05 0.01642591 17.97650577 1.47232130 0.17987112E-02 0.17100000E+05 0.01605726 18.01334935 1.47228778 0.17408817E-02 0.17150000E+05 0.01569502 18.04934733 1.47227591 0.16846763E-02 0.17200000E+05 0.01533891 18.08448124 1.47229788 0.16300841E-02 0.17250000E+05 0.01498872 18.11873906 1.47232970 0.15770750E-02 0.17300000E+05 0.01464427 18.15211437 1.47234169 0.15256061E-02 0.17350000E+05 0.01430540 18.18460551 1.47232830 0.14756412E-02 0.17400000E+05 0.01397200 18.21621489 1.47230178 0.14271616E-02 0.17450000E+05 0.01364398 18.24694832 1.47228190 0.13801542E-02 0.17500000E+05 0.01332127 18.27681446 1.47228674 0.13345922E-02 0.17550000E+05 0.01300381 18.30582429 1.47231352 0.12904321E-02 0.17600000E+05 0.01269157 18.33399073 1.47233565 0.12476316E-02 0.17650000E+05 0.01238451 18.36132821 1.47233432 0.12061648E-02 0.17700000E+05 0.01208262 18.38785236 1.47231636 0.11660164E-02 0.17750000E+05 0.01178587 18.41357972 1.47229681 0.11271603E-02 0.17800000E+05 0.01149426 18.43852752 1.47228860 0.10895503E-02 0.17850000E+05 0.01120778 18.46271351 1.47229907 0.10531333E-02 0.17900000E+05 0.01092642 18.48615582 1.47231979 0.10178714E-02 0.17950000E+05 0.01065018 18.50887278 1.47233036 0.98374804E-03 0.18000000E+05 0.01037905 18.53088285 1.47232390 0.95075177E-03 0.18050000E+05 0.01011303 18.55220450 1.47231192 0.91885573E-03 0.18100000E+05 0.00985210 18.57285618 1.47230336 0.88801345E-03 0.18150000E+05 0.00959625 18.59285625 1.47230203 0.85817364E-03 0.18200000E+05 0.00934548 18.61222296 1.47230942 0.82929779E-03 0.18250000E+05 0.00909976 18.63097441 1.47231844 0.80136388E-03 0.18300000E+05 0.00885907 18.64912847 1.47231893 0.77435586E-03 0.18350000E+05 0.00862340 18.66670280 1.47231421 0.74825229E-03 0.18400000E+05 0.00839272 18.68371477 1.47231427 0.72302499E-03 0.18450000E+05 0.00816700 18.70018148 1.47231704 0.69864513E-03 0.18500000E+05 0.00794621 18.71611977 1.47231785 0.67508666E-03 0.18550000E+05 0.00773030 18.73154617 1.47231728 0.65232354E-03 0.18600000E+05 0.00751925 18.74647689 1.47231356 0.63032615E-03 0.18650000E+05 0.00731301 18.76092778 1.47230693 0.60906329E-03 0.18700000E+05 0.00711153 18.77491432 1.47230752 0.58850744E-03 0.18750000E+05 0.00691477 18.78845159 1.47232025 0.56863779E-03 0.18800000E+05 0.00672267 18.80155426 1.47233177 0.54943888E-03 0.18850000E+05 0.00653517 18.81423663 1.47233201 0.53089818E-03 0.18900000E+05 0.00635222 18.82651257 1.47232390 0.51300356E-03 0.18950000E+05 0.00617375 18.83839551 1.47231112 0.49573877E-03 0.19000000E+05 0.00599971 18.84989843 1.47230034 0.47907817E-03 0.19050000E+05 0.00583002 18.86103385 1.47230471 0.46298705E-03 0.19100000E+05 0.00566463 18.87181382 1.47232498 0.44743095E-03 0.19150000E+05 0.00550345 18.88224994 1.47234140 0.43238713E-03 0.19200000E+05 0.00534643 18.89235334 1.47234232 0.41784723E-03 0.19250000E+05 0.00519347 18.90213475 1.47233253 0.40380889E-03 0.19300000E+05 0.00504453 18.91160446 1.47231659 0.39026573E-03 0.19350000E+05 0.00489950 18.92077232 1.47230226 0.37720459E-03 0.19400000E+05 0.00475834 18.92964774 1.47230450 0.36460832E-03 0.19450000E+05 0.00462094 18.93823973 1.47232505 0.35245739E-03 0.19500000E+05 0.00448725 18.94655691 1.47234408 0.34072908E-03 0.19550000E+05 0.00435719 18.95460755 1.47234966 0.32939951E-03 0.19600000E+05 0.00423066 18.96239957 1.47234479 0.31844919E-03 0.19650000E+05 0.00410761 18.96994056 1.47233014 0.30786610E-03 0.19700000E+05 0.00398796 18.97723779 1.47231157 0.29764136E-03 0.19750000E+05 0.00387162 18.98429818 1.47230663 0.28776386E-03 0.19800000E+05 0.00375852 18.99112835 1.47232238 0.27822218E-03 0.19850000E+05 0.00364859 18.99773461 1.47234254 0.26901211E-03 0.19900000E+05 0.00354175 19.00412304 1.47235486 0.26013719E-03 0.19950000E+05 0.00343792 19.01029946 1.47235845 0.25159673E-03 0.20000000E+05 0.00333705 19.01626949 1.47234805 0.24337265E-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 -0.011071 0.92923 2 0.1554312 -0.017129 0.37555 3 0.1597487 -0.012025 -0.15555 4 0.1640662 -0.001232 -0.67793 5 0.1683837 0.007473 -1.20516 6 0.1727013 0.009087 -1.74334 7 0.1770188 0.004177 -2.28444 8 0.1813363 -0.002350 -2.81037 9 0.1856539 -0.005373 2.97373 10 0.1899714 -0.003333 2.49603 11 0.1942889 0.001146 2.02182 12 0.1986065 0.003944 1.53444 13 0.2029240 0.002969 1.03459 14 0.2072415 -0.000399 0.54445 15 0.2115591 -0.002880 0.08500 16 0.2158766 -0.002299 -0.34566 17 0.2201941 0.000612 -0.76562 18 0.2245117 0.003006 -1.18864 19 0.2288292 0.002550 -1.60883 20 0.2331467 -0.000381 -2.00684 21 0.2374643 -0.002919 -2.37325 22 0.2417818 -0.002383 -2.71759 23 0.2460993 0.000867 -3.05582 24 0.2504169 0.003413 2.88912 25 0.2547344 0.002247 2.56005 26 0.2590519 -0.001604 2.25215 27 0.2633695 -0.003707 1.96481 28 0.2676870 -0.001294 1.68604 29 0.2720045 0.002948 1.40578 30 0.2763221 0.003680 1.12681 31 0.2806396 -0.000283 0.86049 32 0.2849571 -0.003914 0.61110 33 0.2892746 -0.002299 0.36997 34 0.2935922 0.002494 0.12590 35 0.2979097 0.003831 -0.12094 36 0.3022272 -0.000265 -0.35912 37 0.3065448 -0.003994 -0.58223 38 0.3108623 -0.001960 -0.79843 39 0.3151798 0.002804 -1.01978 40 0.3194974 0.003171 -1.24543 41 0.3238149 -0.001335 -1.46185 42 0.3281324 -0.003739 -1.66310 43 0.3324500 -0.000404 -1.86039 44 0.3367675 0.003278 -2.06608 45 0.3410850 0.001500 -2.27436 46 0.3454026 -0.002672 -2.46866 47 0.3497201 -0.002427 -2.64837 48 0.3540376 0.001597 -2.83066 49 0.3583552 0.002577 -3.02401 50 0.3626727 -0.000960 3.07072 51 0.3669902 -0.002863 2.90243 52 0.3713078 -0.000062 2.74244 53 0.3756253 0.002355 2.57009 54 0.3799428 0.000283 2.39105 55 0.3842604 -0.002357 2.23097 56 0.3885779 -0.000936 2.09062 57 0.3928954 0.001712 1.94319 58 0.3972129 0.000819 1.77918 59 0.4015305 -0.001687 1.62723 60 0.4058480 -0.001181 1.50425 61 0.4101655 0.001093 1.38369 62 0.4144831 0.000819 1.24006 63 0.4188006 -0.001205 1.09780 64 0.4231181 -0.001092 0.99080 65 0.4274357 0.000600 0.89845 66 0.4317532 0.000481 0.78051 67 0.4360707 -0.000935 0.65096 68 0.4403883 -0.000794 0.55924 69 0.4447058 0.000289 0.49536 70 0.4490233 0.000044 0.40670 71 0.4533409 -0.000702 0.29235 72 0.4576584 -0.000320 0.21376 73 0.4619759 0.000075 0.17498 74 0.4662935 -0.000417 0.11460 75 0.4706110 -0.000373 0.01502 76 0.4749285 0.000260 -0.05601 77 0.4792461 -0.000225 -0.07947 78 0.4835636 -0.000907 -0.12105 79 0.4878811 0.000099 -0.21195 80 0.4921987 0.000726 -0.28272 81 0.4965162 -0.000903 -0.30276 82 0.5008337 -0.001413 -0.33873 83 0.5051512 0.000781 -0.42838 84 0.5094688 0.000884 -0.50193 85 0.5137863 -0.001971 -0.52500 86 0.5181038 -0.001500 -0.56506 87 0.5224214 0.001922 -0.65814 88 0.5267389 0.000626 -0.73199 89 0.5310564 -0.003131 -0.75786 90 0.5353740 -0.000581 -0.80588 91 0.5396915 0.003450 -0.90229 92 0.5440090 -0.000317 -0.97082 93 0.5483266 -0.003809 -0.99744 ******************************************************************************** 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 0.1000322E+01 0.1546045E-01 0.8604190E-01 1 0.0000000E+00 0.0000000E+00 0.0000000E+00 ************************************ diffraction summed probabilities ************************************ v irot j m probability 0 13 1 -1 0.4423234E-04 0 17 1 0 0.1339323E-03 0 21 1 1 0.1918814E-02 0 7 3 -3 0.1486300E-05 0 10 3 -2 0.1161507E-05 0 14 3 -1 0.1653798E-04 0 18 3 0 0.1237702E-03 0 22 3 1 0.3725521E-02 0 25 3 2 0.6348974E-01 0 28 3 3 0.9307333E+00 0 3 5 -5 0.5833146E-09 0 5 5 -4 0.3486686E-08 0 8 5 -3 0.3512886E-07 0 11 5 -2 0.1090244E-07 0 15 5 -1 0.2896629E-07 0 19 5 0 0.1907733E-06 0 23 5 1 0.2170849E-05 0 26 5 2 0.6497126E-05 0 29 5 3 0.7209451E-04 0 31 5 4 0.4604891E-04 0 33 5 5 0.6512011E-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 0.3096805E-16 1 0.1237406E-04 2 0.2025450E-04 3 0.6525690E-05 4 0.4524815E-05 5 0.2445985E-06 6 0.3086818E-06 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 1 0 0 0.2972255E-06 1 0.2418027E-04 2 0.9056257E-04 3 0.1512730E-04 4 0.3347724E-05 5 0.3499392E-06 6 0.6728393E-07 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 1 1 0 0.2091810E-16 1 0.1468755E-02 2 0.3848808E-03 3 0.6027137E-04 4 0.4337569E-05 5 0.4525447E-06 6 0.1169807E-06 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 3 -3 0 0.2000109E-06 1 0.2773616E-06 2 0.4175384E-06 3 0.1947077E-06 4 0.2955156E-06 5 0.1011660E-06 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 3 -2 0 0.2212925E-16 1 0.3403912E-06 2 0.4051693E-06 3 0.1791682E-06 4 0.7233307E-07 5 0.1644457E-06 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 3 -1 0 0.2177156E-16 1 0.5942835E-05 2 0.6333113E-05 3 0.1760697E-05 4 0.1880884E-05 5 0.6204548E-06 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 3 0 0 0.2625746E-06 1 0.1656481E-04 2 0.8686332E-04 3 0.1864901E-04 4 0.9282894E-06 5 0.5021860E-06 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 3 1 0 0.1105346E-16 1 0.1417751E-02 2 0.2011981E-02 3 0.2817328E-03 4 0.1358725E-04 5 0.4696861E-06 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 3 2 0 0.3490753E-16 1 0.2817410E-01 2 0.3152619E-01 3 0.3726064E-02 4 0.6323504E-04 5 0.1623709E-06 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 3 3 0 0.1214163E+00 1 0.4603543E+00 2 0.3251306E+00 3 0.2357804E-01 4 0.2536018E-03 5 0.4699336E-06 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 5 -5 0 0.7652624E-16 1 0.1561738E-09 2 0.8958124E-10 3 0.3375595E-09 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 5 -4 0 0.4630238E-16 1 0.3777596E-10 2 0.1761685E-08 3 0.1687225E-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 0.7670875E-09 1 0.1898771E-07 2 0.1396903E-07 3 0.1405030E-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 -2 0 0.1060019E-16 1 0.3171342E-08 2 0.1995730E-08 3 0.5735363E-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 -1 0 0.1520295E-16 1 0.3201276E-08 2 0.1400098E-07 3 0.1176403E-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 0.4061612E-08 1 0.9908507E-07 2 0.5099801E-07 3 0.3662865E-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 0.2094086E-16 1 0.5628607E-07 2 0.1896953E-05 3 0.2176108E-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 0.2370965E-17 1 0.2637175E-05 2 0.3771666E-05 3 0.8828544E-07 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 5 3 0 0.2008328E-04 1 0.3843853E-04 2 0.1317366E-04 3 0.3990394E-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 4 0 0.1710483E-17 1 0.3905080E-04 2 0.6922423E-05 3 0.7568355E-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 0.3105035E-16 1 0.4500677E-05 2 0.1715811E-05 3 0.2955223E-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 sum of the probabilities = 1.0003221 average vibrational energy (ev) = 0.000000 average rotational energy (ev) = 0.086042 average diffraction energy (ev) = 0.015460 the reaction probability = -0.3220506D-03 $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ total energy = -0.45360992D+01 trans energy = 0.26428571D+00 trans energy in z = 0.26428571D+00 total momentum = 0.84480953D+01 $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ ************************************ rotation-diffraction summed probabilities ************************************ v probability av edif av erot 0 0.1003195E+01 0.2501898E-01 0.8598159E-01 1 0.0000000E+00 0.0000000E+00 0.0000000E+00 ************************************ diffraction summed probabilities ************************************ v irot j m probability 0 13 1 -1 0.1165861E-03 0 17 1 0 0.3684886E-03 0 21 1 1 0.3432530E-02 0 7 3 -3 0.1461611E-05 0 10 3 -2 0.3562906E-05 0 14 3 -1 0.3365397E-04 0 18 3 0 0.4284965E-03 0 22 3 1 0.7402086E-02 0 25 3 2 0.9957253E-01 0 28 3 3 0.8911508E+00 0 3 5 -5 0.1459428E-08 0 5 5 -4 0.6762961E-08 0 8 5 -3 0.2290196E-07 0 11 5 -2 0.3089925E-07 0 15 5 -1 0.1371613E-06 0 19 5 0 0.1328986E-05 0 23 5 1 0.1547741E-04 0 26 5 2 0.1264467E-03 0 29 5 3 0.3785256E-03 0 31 5 4 0.1278542E-03 0 33 5 5 0.3488341E-04 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 0.4986619E-15 1 0.3052111E-04 2 0.6121187E-04 3 0.1563221E-04 4 0.8604530E-05 5 0.4201067E-06 6 0.1841233E-06 7 0.1211699E-07 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 1 0 0 0.5017660E-06 1 0.5841868E-04 2 0.2597421E-03 3 0.4449016E-04 4 0.5038406E-05 5 0.1778230E-06 6 0.9486457E-07 7 0.2484945E-07 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 1 1 0 0.2818900E-14 1 0.2620235E-02 2 0.6345462E-03 3 0.1631069E-03 4 0.1333537E-04 5 0.1112987E-05 6 0.1568105E-06 7 0.3730843E-07 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 3 -3 0 0.2090388E-06 1 0.2752541E-06 2 0.1612966E-06 3 0.4595635E-06 4 0.2743708E-06 5 0.4065536E-07 6 0.4143147E-07 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 3 -2 0 0.7210943E-16 1 0.1075527E-05 2 0.1370977E-05 3 0.5353145E-06 4 0.1959710E-06 5 0.2698497E-06 6 0.1152673E-06 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 3 -1 0 0.2831254E-15 1 0.1043295E-04 2 0.1414296E-04 3 0.7388561E-05 4 0.1333848E-05 5 0.3126736E-06 6 0.4297457E-07 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 3 0 0 0.2879671E-06 1 0.4181665E-04 2 0.2755656E-03 3 0.1046380E-03 4 0.5236895E-05 5 0.7678622E-06 6 0.1834599E-06 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 3 1 0 0.7510867E-15 1 0.1118336E-02 2 0.4805367E-02 3 0.1397003E-02 4 0.8060034E-04 5 0.6622815E-06 6 0.1165909E-06 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 3 2 0 0.3818400E-17 1 0.2185393E-01 2 0.6026925E-01 3 0.1668664E-01 4 0.7590576E-03 5 0.3519598E-05 6 0.1305792E-06 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 3 3 0 0.2291395E+00 1 0.5133691E-01 2 0.4816290E+00 3 0.1245203E+00 4 0.4502144E-02 5 0.2271561E-04 6 0.2039144E-06 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 5 -5 0 0.1826643E-16 1 0.2384145E-09 2 0.1037203E-09 3 0.3540978E-09 4 0.7631953E-09 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 5 -4 0 0.5674730E-16 1 0.1306314E-08 2 0.7690390E-09 3 0.1181252E-08 4 0.3506356E-08 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 5 -3 0 0.9310239E-11 1 0.5838173E-08 2 0.2121419E-08 3 0.4957561E-08 4 0.9975495E-08 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 5 -2 0 0.4947479E-17 1 0.4275389E-08 2 0.3722777E-08 3 0.7078879E-08 4 0.1582221E-07 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 5 -1 0 0.6589646E-17 1 0.9985691E-09 2 0.4809096E-07 3 0.4326696E-07 4 0.4480481E-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 0.1232498E-07 1 0.1651508E-07 2 0.8324113E-06 3 0.3327419E-06 4 0.1349932E-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 0.5442960E-17 1 0.4928411E-05 2 0.9480550E-05 3 0.8224419E-06 4 0.2460115E-06 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 5 2 0 0.4153020E-17 1 0.6131171E-04 2 0.5902392E-04 3 0.5612883E-05 4 0.4982053E-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 0.1761770E-03 1 0.1101025E-03 2 0.8322930E-04 3 0.8789322E-05 4 0.2275176E-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 0.4729221E-16 1 0.7606518E-04 2 0.4647949E-04 3 0.3343567E-05 4 0.1965960E-05 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 5 5 0 0.3587911E-16 1 0.2747551E-04 2 0.3565199E-05 3 0.3577064E-05 4 0.2656416E-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 = 1.0031949 average vibrational energy (ev) = 0.000000 average rotational energy (ev) = 0.085982 average diffraction energy (ev) = 0.025019 the reaction probability = -0.3194863D-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 0.9988443E+00 0.3472001E-01 0.8608372E-01 1 0.0000000E+00 0.0000000E+00 0.0000000E+00 ************************************ diffraction summed probabilities ************************************ v irot j m probability 0 13 1 -1 0.3297302E-03 0 17 1 0 0.8182873E-03 0 21 1 1 0.5401707E-02 0 7 3 -3 0.2974322E-05 0 10 3 -2 0.1222134E-04 0 14 3 -1 0.1012486E-03 0 18 3 0 0.1285132E-02 0 22 3 1 0.1541815E-01 0 25 3 2 0.1444938E+00 0 28 3 3 0.8279897E+00 0 3 5 -5 0.6036596E-08 0 5 5 -4 0.2121359E-07 0 8 5 -3 0.6814514E-07 0 11 5 -2 0.2258053E-06 0 15 5 -1 0.1278969E-05 0 19 5 0 0.1184544E-04 0 23 5 1 0.1310580E-03 0 26 5 2 0.5434049E-03 0 29 5 3 0.1936472E-02 0 31 5 4 0.2902034E-03 0 33 5 5 0.7650500E-04 0 1 7 -7 0.4724402E-13 0 2 7 -6 0.1057931E-12 0 4 7 -5 0.8395708E-11 0 6 7 -4 0.2666364E-11 0 9 7 -3 0.3416177E-10 0 12 7 -2 0.5004278E-10 0 16 7 -1 0.1238788E-09 0 20 7 0 0.3975970E-09 0 24 7 1 0.3718340E-08 0 27 7 2 0.1434955E-07 0 30 7 3 0.1610035E-06 0 32 7 4 0.4134877E-07 0 34 7 5 0.7506998E-08 0 35 7 6 0.9299539E-08 0 36 7 7 0.1661293E-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 0.2034549E-13 1 0.9831331E-04 2 0.1791338E-03 3 0.3233868E-04 4 0.1750210E-04 5 0.2068667E-05 6 0.2900019E-06 7 0.8360996E-07 8 0.1560140E-11 9 0.0000000E+00 v, j, mj = 0 1 0 0 0.6514401E-06 1 0.1316693E-03 2 0.5457378E-03 3 0.1295128E-03 4 0.1008026E-04 5 0.4287171E-06 6 0.1394762E-06 7 0.6751042E-07 8 0.3101932E-12 9 0.0000000E+00 v, j, mj = 0 1 1 0 0.5026460E-13 1 0.3649355E-02 2 0.1324802E-02 3 0.2976339E-03 4 0.1164541E-03 5 0.1278313E-04 6 0.5032125E-06 7 0.1767878E-06 8 0.9409749E-12 9 0.0000000E+00 v, j, mj = 0 3 -3 0 0.4532612E-06 1 0.6542741E-06 2 0.8375476E-06 3 0.6444518E-06 4 0.2492503E-06 5 0.3542161E-07 6 0.9846561E-07 7 0.1649491E-08 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 3 -2 0 0.7121430E-15 1 0.2628913E-05 2 0.7081350E-05 3 0.1939443E-05 4 0.2904642E-06 5 0.1720526E-06 6 0.1075091E-06 7 0.1607769E-08 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 3 -1 0 0.7125217E-14 1 0.1770924E-04 2 0.4587349E-04 3 0.3489908E-04 4 0.2232706E-05 5 0.3322266E-06 6 0.1978146E-06 7 0.4082355E-08 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 3 0 0 0.3066486E-06 1 0.1242312E-03 2 0.7113528E-03 3 0.4111073E-03 4 0.3645748E-04 5 0.1386060E-05 6 0.2879555E-06 7 0.3023635E-08 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 3 1 0 0.1981671E-13 1 0.8299337E-03 2 0.9551389E-02 3 0.4647993E-02 4 0.3830833E-03 5 0.5403125E-05 6 0.3416212E-06 7 0.4875950E-08 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 3 2 0 0.4879192E-15 1 0.1107971E-01 2 0.8683040E-01 3 0.4233282E-01 4 0.4179252E-02 5 0.7125411E-04 6 0.3286005E-06 7 0.9286497E-08 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 3 3 0 0.1808830E+00 1 0.9390274E-01 2 0.2449818E+00 3 0.2771058E+00 4 0.3061532E-01 5 0.5004305E-03 6 0.6788977E-06 7 0.3553739E-08 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 5 -5 0 0.2416625E-15 1 0.2032706E-09 2 0.4674301E-09 3 0.7592335E-09 4 0.1176574E-08 5 0.3430088E-08 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 5 -4 0 0.1481332E-16 1 0.8146253E-09 2 0.3187335E-08 3 0.1367178E-08 4 0.5797549E-08 5 0.1004691E-07 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 5 -3 0 0.2781724E-08 1 0.1835869E-07 2 0.5993201E-08 3 0.3247494E-08 4 0.7278732E-08 5 0.3048530E-07 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 5 -2 0 0.8269840E-17 1 0.1063344E-07 2 0.1734135E-07 3 0.9398083E-08 4 0.1334535E-06 5 0.5497894E-07 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 5 -1 0 0.6292998E-16 1 0.4759002E-07 2 0.5687413E-06 3 0.2361015E-06 4 0.1768422E-06 5 0.2496942E-06 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 5 0 0 0.3542308E-08 1 0.9609120E-06 2 0.7203442E-05 3 0.3290025E-05 4 0.2359106E-06 5 0.1516041E-06 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 5 1 0 0.3805186E-15 1 0.2666564E-04 2 0.7590419E-04 3 0.2728040E-04 4 0.1033166E-05 5 0.1745881E-06 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 5 2 0 0.2514765E-16 1 0.1575050E-03 2 0.2989086E-03 3 0.8180978E-04 4 0.4916918E-05 5 0.2646279E-06 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 5 3 0 0.9087455E-03 1 0.9092102E-03 2 0.4255038E-04 3 0.6923892E-04 4 0.6117214E-05 5 0.6099502E-06 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 5 4 0 0.2830386E-16 1 0.1476275E-03 2 0.1219641E-03 3 0.1823786E-04 4 0.1917743E-05 5 0.4561831E-06 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 5 5 0 0.3323740E-15 1 0.5727837E-04 2 0.1586174E-04 3 0.1447850E-05 4 0.1643694E-05 5 0.2733459E-06 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 7 -7 0 0.1651700E-15 1 0.4707885E-13 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 0.1355381E-13 1 0.9223926E-13 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 0.8627994E-16 1 0.8395622E-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 -4 0 0.2783020E-16 1 0.2666336E-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 -3 0 0.1890599E-10 1 0.1525578E-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 -2 0 0.7513160E-17 1 0.5004278E-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 -1 0 0.1540323E-16 1 0.1238788E-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 0 0 0.1603725E-09 1 0.2372244E-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 0.7109760E-17 1 0.3718340E-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 2 0 0.6627504E-16 1 0.1434955E-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 0.1025479E-06 1 0.5845551E-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 4 0 0.4194690E-16 1 0.4134877E-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 5 0 0.7265379E-16 1 0.7506997E-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 0.4033559E-08 1 0.5265980E-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 7 0 0.9547804E-17 1 0.1661293E-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 sum of the probabilities = 0.9988443 average vibrational energy (ev) = 0.000000 average rotational energy (ev) = 0.086084 average diffraction energy (ev) = 0.034720 the reaction probability = 0.1155719D-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 0.9990590E+00 0.4345138E-01 0.8658133E-01 1 0.0000000E+00 0.0000000E+00 0.0000000E+00 ************************************ diffraction summed probabilities ************************************ v irot j m probability 0 13 1 -1 0.8360671E-03 0 17 1 0 0.1486615E-02 0 21 1 1 0.8155771E-02 0 7 3 -3 0.1244950E-04 0 10 3 -2 0.4593700E-04 0 14 3 -1 0.3472645E-03 0 18 3 0 0.3091996E-02 0 22 3 1 0.2777655E-01 0 25 3 2 0.1900760E+00 0 28 3 3 0.7580822E+00 0 3 5 -5 0.1299702E-07 0 5 5 -4 0.4188336E-07 0 8 5 -3 0.2080762E-06 0 11 5 -2 0.6017639E-06 0 15 5 -1 0.8166288E-05 0 19 5 0 0.8058286E-04 0 23 5 1 0.5252886E-03 0 26 5 2 0.9886319E-03 0 29 5 3 0.6725527E-02 0 31 5 4 0.6045628E-03 0 33 5 5 0.2106285E-03 0 1 7 -7 0.1971304E-10 0 2 7 -6 0.6571266E-10 0 4 7 -5 0.5926800E-09 0 6 7 -4 0.5098525E-09 0 9 7 -3 0.9201494E-09 0 12 7 -2 0.2992117E-08 0 16 7 -1 0.1225928E-07 0 20 7 0 0.1708889E-07 0 24 7 1 0.1896259E-06 0 27 7 2 0.4197850E-06 0 30 7 3 0.4370193E-06 0 32 7 4 0.1073471E-05 0 34 7 5 0.9165951E-06 0 35 7 6 0.4191069E-06 0 36 7 7 0.3902859E-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 0.1719068E-12 1 0.2887282E-03 2 0.4473447E-03 3 0.7164106E-04 4 0.2167361E-04 5 0.5892806E-05 6 0.7162132E-06 7 0.6581911E-07 8 0.4749909E-08 9 0.0000000E+00 v, j, mj = 0 1 0 0 0.8374026E-06 1 0.2584450E-03 2 0.8511994E-03 3 0.3177067E-03 4 0.5518139E-04 5 0.2959222E-05 6 0.2248649E-06 7 0.5518150E-07 8 0.6217260E-08 9 0.0000000E+00 v, j, mj = 0 1 1 0 0.4695468E-12 1 0.4486767E-02 2 0.2104007E-02 3 0.9028545E-03 4 0.5185487E-03 5 0.1381345E-03 6 0.5249563E-05 7 0.2052918E-06 8 0.4075296E-08 9 0.0000000E+00 v, j, mj = 0 3 -3 0 0.2222619E-05 1 0.2736126E-05 2 0.5011872E-05 3 0.2043066E-05 4 0.3449299E-06 5 0.4212356E-07 6 0.4005809E-07 7 0.8702641E-08 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 3 -2 0 0.6210832E-14 1 0.6720133E-05 2 0.2895905E-04 3 0.9429075E-05 4 0.5330060E-06 5 0.1668146E-06 6 0.6284616E-07 7 0.6607885E-07 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 3 -1 0 0.9489460E-13 1 0.2695149E-04 2 0.1767435E-03 3 0.1333635E-03 4 0.9302634E-05 5 0.7300818E-06 6 0.1225048E-06 7 0.5071813E-07 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 3 0 0 0.5421925E-06 1 0.3466464E-03 2 0.1565468E-02 3 0.1038392E-02 4 0.1359649E-03 5 0.4696457E-05 6 0.2062755E-06 7 0.7936561E-07 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 3 1 0 0.1814776E-12 1 0.1300249E-02 2 0.1422669E-01 3 0.1087458E-01 4 0.1344865E-02 5 0.2977929E-04 6 0.2957209E-06 7 0.9234507E-07 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 3 2 0 0.5283735E-14 1 0.9029984E-03 2 0.9396346E-01 3 0.8193061E-01 4 0.1277958E-01 5 0.4942475E-03 6 0.5073999E-05 7 0.3000914E-07 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 3 3 0 0.7489331E-01 1 0.2407750E+00 2 0.5520601E-01 3 0.2917621E+00 4 0.9127184E-01 5 0.4148419E-02 6 0.2543111E-04 7 0.1343381E-06 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 5 -5 0 0.4085150E-15 1 0.4361649E-08 2 0.3086506E-08 3 0.1631123E-08 4 0.1493023E-08 5 0.1892620E-08 6 0.5320971E-09 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 5 -4 0 0.3220674E-15 1 0.1679820E-07 2 0.3788485E-08 3 0.5553299E-08 4 0.6850555E-08 5 0.6965299E-08 6 0.1927518E-08 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 5 -3 0 0.6201109E-08 1 0.3523869E-07 2 0.8197806E-07 3 0.2000690E-07 4 0.1131509E-07 5 0.4855347E-07 6 0.4782932E-08 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 5 -2 0 0.4461577E-15 1 0.5760521E-07 2 0.2430588E-06 3 0.1501432E-06 4 0.8386453E-07 5 0.4964189E-07 6 0.1745016E-07 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 5 -1 0 0.3047851E-14 1 0.3807369E-06 2 0.4544853E-05 3 0.2601862E-05 4 0.2938478E-06 5 0.3190607E-06 6 0.2592809E-07 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 5 0 0 0.7585274E-09 1 0.7480282E-05 2 0.4655350E-04 3 0.2485405E-04 4 0.1436985E-05 5 0.2080789E-06 6 0.4921015E-07 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 5 1 0 0.7213972E-14 1 0.6262417E-04 2 0.2907613E-03 3 0.1578741E-03 4 0.1368147E-04 5 0.2891993E-06 6 0.5831435E-07 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 5 2 0 0.2365569E-15 1 0.1738322E-03 2 0.4385827E-03 3 0.3385304E-03 4 0.3660087E-04 5 0.1036191E-05 6 0.4965883E-07 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 5 3 0 0.1236897E-02 1 0.4486759E-02 2 0.8678463E-03 3 0.9126866E-04 4 0.4196979E-04 5 0.7568529E-06 6 0.2872717E-07 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 5 4 0 0.6706504E-15 1 0.3763125E-03 2 0.1991949E-03 3 0.2592424E-04 4 0.2817814E-05 5 0.2368929E-06 6 0.7634318E-07 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 5 5 0 0.1370850E-13 1 0.1331451E-03 2 0.6672542E-04 3 0.8078365E-05 4 0.2057956E-05 5 0.6010472E-06 6 0.2059941E-07 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 7 -7 0 0.4495726E-17 1 0.6010158E-11 2 0.7478729E-11 3 0.6224144E-11 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 7 -6 0 0.3254691E-12 1 0.2942525E-11 2 0.4123066E-10 3 0.2121401E-10 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 7 -5 0 0.2576585E-15 1 0.4829499E-10 2 0.3974180E-09 3 0.1469667E-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 0.3009586E-17 1 0.1131058E-10 2 0.3784907E-09 3 0.1200512E-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 0.8524070E-10 1 0.1259502E-09 2 0.5063230E-09 3 0.2026355E-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 -2 0 0.7580108E-17 1 0.2932900E-09 2 0.2169763E-08 3 0.5290631E-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 -1 0 0.9542396E-17 1 0.1308726E-08 2 0.8434545E-08 3 0.2516012E-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 0 0 0.8990633E-10 1 0.3067124E-08 2 0.5927483E-08 3 0.8004374E-08 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 7 1 0 0.5814649E-16 1 0.3149514E-07 2 0.1080002E-06 3 0.5013059E-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 0.2489545E-16 1 0.1071670E-07 2 0.3673017E-06 3 0.4176668E-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 3 0 0.1144824E-06 1 0.2513931E-06 2 0.4200865E-07 3 0.2913517E-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 0.2443867E-16 1 0.1770700E-06 2 0.7640316E-06 3 0.1323694E-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 5 0 0.9249815E-16 1 0.1151171E-06 2 0.6138843E-06 3 0.1875937E-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 6 0 0.2144450E-08 1 0.1530872E-06 2 0.2331932E-06 3 0.3068207E-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 7 0 0.9762414E-16 1 0.2672109E-06 2 0.1187087E-06 3 0.4366269E-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 = 0.9990590 average vibrational energy (ev) = 0.000000 average rotational energy (ev) = 0.086581 average diffraction energy (ev) = 0.043451 the reaction probability = 0.9410400D-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 0.1000818E+01 0.5011725E-01 0.8729591E-01 1 0.0000000E+00 0.0000000E+00 0.0000000E+00 ************************************ diffraction summed probabilities ************************************ v irot j m probability 0 13 1 -1 0.1912648E-02 0 17 1 0 0.2533163E-02 0 21 1 1 0.1318609E-01 0 7 3 -3 0.5208092E-04 0 10 3 -2 0.1398183E-03 0 14 3 -1 0.1041994E-02 0 18 3 0 0.6157821E-02 0 22 3 1 0.4165203E-01 0 25 3 2 0.2189094E+00 0 28 3 3 0.6963681E+00 0 3 5 -5 0.5555963E-07 0 5 5 -4 0.1757152E-06 0 8 5 -3 0.8439363E-06 0 11 5 -2 0.4511510E-05 0 15 5 -1 0.4771557E-04 0 19 5 0 0.3392590E-03 0 23 5 1 0.1182575E-02 0 26 5 2 0.1896105E-02 0 29 5 3 0.1301550E-01 0 31 5 4 0.1978717E-02 0 33 5 5 0.3924037E-03 0 1 7 -7 0.1862585E-09 0 2 7 -6 0.4184194E-09 0 4 7 -5 0.1992516E-08 0 6 7 -4 0.1470608E-08 0 9 7 -3 0.6441018E-08 0 12 7 -2 0.1151914E-07 0 16 7 -1 0.7379591E-07 0 20 7 0 0.1082572E-06 0 24 7 1 0.2637712E-06 0 27 7 2 0.7841094E-06 0 30 7 3 0.2082951E-05 0 32 7 4 0.1267398E-05 0 34 7 5 0.1557053E-05 0 35 7 6 0.5880532E-06 0 36 7 7 0.6142815E-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 0.1049858E-11 1 0.7300140E-03 2 0.8606229E-03 3 0.2862278E-03 4 0.2643517E-04 5 0.8151986E-05 6 0.1118049E-05 7 0.6103919E-07 8 0.1689638E-07 9 0.5433611E-10 v, j, mj = 0 1 0 0 0.1233967E-05 1 0.4276616E-03 2 0.1045243E-02 3 0.7435876E-03 4 0.2815870E-03 5 0.3290903E-04 6 0.8788721E-06 7 0.4674406E-07 8 0.1498047E-07 9 0.3683200E-10 v, j, mj = 0 1 1 0 0.3076090E-11 1 0.4691181E-02 2 0.3104207E-02 3 0.2821562E-02 4 0.1619553E-02 5 0.8859464E-03 6 0.6269601E-04 7 0.9056128E-06 8 0.3431000E-07 9 0.1217685E-10 v, j, mj = 0 3 -3 0 0.1488343E-04 1 0.9150969E-05 2 0.2250806E-04 3 0.4521660E-05 4 0.8082861E-06 5 0.1533470E-06 6 0.4012198E-07 7 0.1372823E-07 8 0.1320625E-08 9 0.0000000E+00 v, j, mj = 0 3 -2 0 0.4405158E-13 1 0.1645139E-04 2 0.9050974E-04 3 0.3120731E-04 4 0.1297493E-05 5 0.2039700E-06 6 0.7159690E-07 7 0.6954340E-07 8 0.7283670E-08 9 0.0000000E+00 v, j, mj = 0 3 -1 0 0.7697447E-12 1 0.8101906E-04 2 0.6122090E-03 3 0.3172722E-03 4 0.2993223E-04 5 0.1347682E-05 6 0.1675785E-06 7 0.4266665E-07 8 0.3832099E-08 9 0.0000000E+00 v, j, mj = 0 3 0 0 0.1115578E-05 1 0.8521238E-03 2 0.3054772E-02 3 0.1952998E-02 4 0.2805356E-03 5 0.1565778E-04 6 0.4537770E-06 7 0.1616720E-06 8 0.2868648E-08 9 0.0000000E+00 v, j, mj = 0 3 1 0 0.1104675E-11 1 0.2896621E-02 2 0.1834196E-01 3 0.1716829E-01 4 0.3150943E-02 5 0.9335013E-04 6 0.6063265E-06 7 0.2514570E-06 8 0.2610335E-08 9 0.0000000E+00 v, j, mj = 0 3 2 0 0.2514029E-13 1 0.8177018E-03 2 0.7215095E-01 3 0.1152019E+00 4 0.2891415E-01 5 0.1792793E-02 6 0.3186672E-04 7 0.7958203E-07 8 0.4363013E-08 9 0.0000000E+00 v, j, mj = 0 3 3 0 0.2857603E-01 1 0.2699606E+00 2 0.4335839E-01 3 0.1947076E+00 4 0.1434931E+00 5 0.1598577E-01 6 0.2855080E-03 7 0.1127655E-05 8 0.1453049E-08 9 0.0000000E+00 v, j, mj = 0 5 -5 0 0.6243752E-14 1 0.2807316E-07 2 0.1027600E-07 3 0.6741558E-08 4 0.2540372E-08 5 0.4254039E-08 6 0.3576715E-08 7 0.9777918E-10 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 5 -4 0 0.5055289E-14 1 0.1144149E-06 2 0.1935810E-07 3 0.1459389E-07 4 0.9236609E-08 5 0.8617393E-08 6 0.9156965E-08 7 0.3373119E-09 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 5 -3 0 0.2601529E-07 1 0.7569689E-07 2 0.4912378E-06 3 0.1957246E-06 4 0.1662465E-07 5 0.3037644E-07 6 0.8021406E-08 7 0.2392401E-09 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 5 -2 0 0.5902211E-14 1 0.2129477E-06 2 0.2037927E-05 3 0.1903617E-05 4 0.1796466E-06 5 0.1230388E-06 6 0.5393504E-07 7 0.3983798E-09 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 5 -1 0 0.4294468E-13 1 0.1807371E-05 2 0.2729232E-04 3 0.1673812E-04 4 0.1709968E-05 5 0.1269374E-06 6 0.4059856E-07 7 0.2578144E-09 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 5 0 0 0.9779147E-08 1 0.3703171E-04 2 0.1878967E-03 3 0.1017910E-03 4 0.1188730E-04 5 0.5861470E-06 6 0.5582655E-07 7 0.5913610E-09 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 5 1 0 0.6821297E-13 1 0.1392357E-03 2 0.5609925E-03 3 0.4128364E-03 4 0.6646073E-04 5 0.2973486E-05 6 0.7455772E-07 7 0.1700112E-08 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 5 2 0 0.3136538E-14 1 0.1003683E-02 2 0.1280753E-03 3 0.5815394E-03 4 0.1736311E-03 5 0.8853385E-05 6 0.3220848E-06 7 0.9554062E-09 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 5 3 0 0.1028717E-02 1 0.8246848E-02 2 0.3254456E-02 3 0.3345344E-03 4 0.1417769E-03 5 0.9115400E-05 6 0.5388994E-07 7 0.5956581E-09 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 5 4 0 0.7081782E-14 1 0.7620856E-03 2 0.1145719E-02 3 0.6582546E-04 4 0.4465089E-05 5 0.3041353E-06 6 0.3147177E-06 7 0.3337213E-08 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 5 5 0 0.2107421E-12 1 0.2642890E-03 2 0.1143434E-03 3 0.9986066E-05 4 0.1977953E-05 5 0.1706637E-05 6 0.1000652E-06 7 0.4902386E-09 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 7 -7 0 0.1400753E-16 1 0.1668383E-10 2 0.3121520E-10 3 0.8110868E-10 4 0.5725080E-10 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 7 -6 0 0.1004537E-11 1 0.1253064E-10 2 0.1516485E-10 3 0.2182769E-09 4 0.1714425E-09 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 7 -5 0 0.7210301E-16 1 0.1476117E-09 2 0.3196824E-09 3 0.1009187E-08 4 0.5160356E-09 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 7 -4 0 0.6325069E-17 1 0.2774899E-09 2 0.3969275E-09 3 0.3502437E-09 4 0.4459472E-09 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 7 -3 0 0.1138240E-09 1 0.5757983E-09 2 0.6480228E-09 3 0.1532659E-08 4 0.3570714E-08 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 7 -2 0 0.3286920E-17 1 0.1038191E-08 2 0.3711174E-08 3 0.1882954E-08 4 0.4886820E-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 -1 0 0.6638422E-16 1 0.1821669E-08 2 0.8194415E-08 3 0.2100478E-07 4 0.4277505E-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 0.1070868E-10 1 0.7076326E-08 2 0.4074850E-07 3 0.3988860E-07 4 0.2053303E-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 0.4763715E-16 1 0.8484865E-07 2 0.5882152E-07 3 0.8548427E-07 4 0.3461677E-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 0.4253545E-16 1 0.4082389E-06 2 0.4253909E-07 3 0.2315409E-06 4 0.1017905E-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 7 3 0 0.2686398E-06 1 0.1101015E-05 2 0.4981173E-06 3 0.1077888E-06 4 0.1073901E-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 7 4 0 0.6829373E-16 1 0.4888997E-06 2 0.2548111E-06 3 0.3113208E-06 4 0.2123662E-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 7 5 0 0.1096440E-15 1 0.1693033E-06 2 0.4907729E-06 3 0.7803023E-06 4 0.1166749E-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 7 6 0 0.2467826E-07 1 0.1466282E-06 2 0.6218650E-07 3 0.2735613E-06 4 0.8099887E-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 0.3211318E-16 1 0.3956193E-06 2 0.9332142E-07 3 0.1025681E-06 4 0.2277269E-07 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 sum of the probabilities = 1.0008184 average vibrational energy (ev) = 0.000000 average rotational energy (ev) = 0.087296 average diffraction energy (ev) = 0.050117 the reaction probability = -0.8183868D-03 $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ total energy = -0.43075278D+01 trans energy = 0.49285714D+00 trans energy in z = 0.49285714D+00 total momentum = 0.11536724D+02 $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ ************************************ rotation-diffraction summed probabilities ************************************ v probability av edif av erot 0 0.9995226E+00 0.5360981E-01 0.8770024E-01 1 0.5187686E-07 0.1844585E-01 0.1447186E-01 ************************************ diffraction summed probabilities ************************************ v irot j m probability 0 13 1 -1 0.4955016E-02 0 17 1 0 0.4244950E-02 0 21 1 1 0.2289429E-01 0 7 3 -3 0.2614319E-03 0 10 3 -2 0.3230132E-03 0 14 3 -1 0.2526957E-02 0 18 3 0 0.9873142E-02 0 22 3 1 0.5275639E-01 0 25 3 2 0.2217291E+00 0 28 3 3 0.6497305E+00 0 3 5 -5 0.2602078E-06 0 5 5 -4 0.5898857E-06 0 8 5 -3 0.5126073E-05 0 11 5 -2 0.2539890E-04 0 15 5 -1 0.1784325E-03 0 19 5 0 0.8526439E-03 0 23 5 1 0.1603657E-02 0 26 5 2 0.5245972E-02 0 29 5 3 0.1593607E-01 0 31 5 4 0.5620518E-02 0 33 5 5 0.7320211E-03 0 1 7 -7 0.7416477E-09 0 2 7 -6 0.1497941E-08 0 4 7 -5 0.2805713E-08 0 6 7 -4 0.5113423E-08 0 9 7 -3 0.1064540E-07 0 12 7 -2 0.2535877E-07 0 16 7 -1 0.1644131E-06 0 20 7 0 0.3538965E-06 0 24 7 1 0.1429899E-05 0 27 7 2 0.9196924E-05 0 30 7 3 0.6952257E-05 0 32 7 4 0.5627601E-05 0 34 7 5 0.2267129E-05 0 35 7 6 0.8315796E-06 0 36 7 7 0.3151962E-06 1 13 1 -1 0.1111908E-07 1 17 1 0 0.7266281E-08 1 21 1 1 0.3349149E-07 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 0.4767052E-11 1 0.1667417E-02 2 0.1556022E-02 3 0.1271442E-02 4 0.3622142E-03 5 0.9002464E-04 6 0.7786815E-05 7 0.9574116E-07 8 0.1324652E-07 9 0.8638164E-09 v, j, mj = 0 1 0 0 0.1731007E-05 1 0.5284978E-03 2 0.9397847E-03 3 0.1553440E-02 4 0.9829472E-03 5 0.2291536E-03 6 0.9244433E-05 7 0.1299430E-06 8 0.2038479E-07 9 0.5504328E-09 v, j, mj = 0 1 1 0 0.1672303E-10 1 0.3021061E-02 2 0.4608314E-02 3 0.6382093E-02 4 0.4845624E-02 5 0.3487607E-02 6 0.5378715E-03 7 0.1164319E-04 8 0.7155726E-07 9 0.7503204E-09 v, j, mj = 0 3 -3 0 0.7559548E-04 1 0.5139584E-04 2 0.1082539E-03 3 0.2252236E-04 4 0.2822232E-05 5 0.7501772E-06 6 0.7648191E-07 7 0.1241601E-07 8 0.2978784E-08 9 0.0000000E+00 v, j, mj = 0 3 -2 0 0.2202043E-12 1 0.3221901E-04 2 0.2305489E-03 3 0.5509305E-04 4 0.4006763E-05 5 0.8263996E-06 6 0.2287955E-06 7 0.8195996E-07 8 0.8266493E-08 9 0.0000000E+00 v, j, mj = 0 3 -1 0 0.4280252E-11 1 0.3838592E-03 2 0.1660324E-02 3 0.4271640E-03 4 0.5262070E-04 5 0.2700118E-05 6 0.2200303E-06 7 0.5797117E-07 8 0.1059385E-07 9 0.0000000E+00 v, j, mj = 0 3 0 0 0.2897740E-05 1 0.1804129E-02 2 0.4818483E-02 3 0.2749774E-02 4 0.4396055E-03 5 0.5499839E-04 6 0.3136277E-05 7 0.1048465E-06 8 0.1276322E-07 9 0.0000000E+00 v, j, mj = 0 3 1 0 0.5358262E-11 1 0.5128748E-02 2 0.2235329E-01 3 0.2040216E-01 4 0.4630532E-02 5 0.2363104E-03 6 0.5191955E-05 7 0.1465374E-06 8 0.1061576E-07 9 0.0000000E+00 v, j, mj = 0 3 2 0 0.7247035E-13 1 0.3971103E-02 2 0.5435358E-01 3 0.1126120E+00 4 0.4601653E-01 5 0.4644584E-02 6 0.1301132E-03 7 0.1199198E-05 8 0.1310294E-07 9 0.0000000E+00 v, j, mj = 0 3 3 0 0.2407966E-01 1 0.2649430E+00 2 0.6133707E-01 3 0.1205110E+00 4 0.1438862E+00 5 0.3353231E-01 6 0.1433037E-02 7 0.8122165E-05 8 0.9876217E-08 9 0.0000000E+00 v, j, mj = 0 5 -5 0 0.1069404E-13 1 0.1947526E-06 2 0.3250165E-07 3 0.1629607E-07 4 0.8021203E-08 5 0.5161021E-08 6 0.2263884E-08 7 0.1211370E-08 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 5 -4 0 0.2547358E-13 1 0.3312400E-06 2 0.1360509E-06 3 0.7571905E-07 4 0.2639682E-07 5 0.6184825E-08 6 0.1150175E-07 7 0.2792361E-08 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 5 -3 0 0.6256507E-06 1 0.4705180E-06 2 0.2711248E-05 3 0.1193730E-05 4 0.5307035E-07 5 0.3707011E-07 6 0.2120473E-07 7 0.1358027E-07 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 5 -2 0 0.3522951E-13 1 0.1221767E-05 2 0.1361419E-04 3 0.9808875E-05 4 0.5817758E-06 5 0.1007369E-06 6 0.6328997E-07 7 0.8260507E-08 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 5 -1 0 0.3202769E-12 1 0.6465655E-05 2 0.1148007E-03 3 0.5168792E-04 4 0.5256077E-05 5 0.1417295E-06 6 0.5778652E-07 7 0.2269292E-07 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 5 0 0 0.1297677E-06 1 0.1387570E-03 2 0.4436340E-03 3 0.2328431E-03 4 0.3593618E-04 5 0.1256073E-05 6 0.6204563E-07 7 0.2575710E-07 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 5 1 0 0.3653594E-12 1 0.3268772E-03 2 0.4768954E-03 3 0.6104959E-03 4 0.1777225E-03 5 0.1141910E-04 6 0.1994253E-06 7 0.4753143E-07 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 5 2 0 0.1337372E-13 1 0.3504693E-02 2 0.5947555E-03 3 0.6627527E-03 4 0.4410825E-03 5 0.4184828E-04 6 0.8142953E-06 7 0.2517123E-07 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 5 3 0 0.7759445E-03 1 0.1056255E-01 2 0.3857865E-02 3 0.4073837E-03 4 0.2811783E-03 5 0.5021736E-04 6 0.9083927E-06 7 0.2408549E-07 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 5 4 0 0.3288856E-13 1 0.9227198E-03 2 0.3561891E-02 3 0.1057343E-02 4 0.7602809E-04 5 0.2278055E-05 6 0.1951103E-06 7 0.6312078E-07 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 5 5 0 0.1661041E-11 1 0.4955115E-03 2 0.1273152E-03 3 0.6687304E-04 4 0.3621358E-04 5 0.5969453E-05 6 0.1199779E-06 7 0.1831421E-07 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 7 -7 0 0.1867167E-15 1 0.7164251E-10 2 0.4424827E-10 3 0.3401472E-09 4 0.1466079E-09 5 0.1390017E-09 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 7 -6 0 0.1044575E-12 1 0.1639453E-09 2 0.8458054E-10 3 0.5548968E-09 4 0.3677401E-09 5 0.3266732E-09 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 7 -5 0 0.6080473E-16 1 0.1182438E-09 2 0.2991047E-09 3 0.1090170E-08 4 0.7716813E-09 5 0.5265125E-09 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 7 -4 0 0.2968979E-16 1 0.1731400E-09 2 0.4755284E-09 3 0.7943040E-09 4 0.2168717E-08 5 0.1501734E-08 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 7 -3 0 0.4341952E-09 1 0.2632216E-09 2 0.2111893E-08 3 0.1924428E-08 4 0.3104565E-08 5 0.2807102E-08 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 7 -2 0 0.3371718E-16 1 0.5889509E-09 2 0.3623698E-08 3 0.2242098E-08 4 0.7443877E-08 5 0.1146015E-07 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 7 -1 0 0.4408351E-15 1 0.9152798E-08 2 0.5646172E-07 3 0.3351443E-07 4 0.3614059E-07 5 0.2914356E-07 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 7 0 0 0.1715933E-08 1 0.4927257E-07 2 0.1985437E-06 3 0.4966237E-07 4 0.3536391E-07 5 0.1933794E-07 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 7 1 0 0.2529713E-15 1 0.7716768E-06 2 0.4119718E-06 3 0.7820583E-07 4 0.1481994E-06 5 0.1984542E-07 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 7 2 0 0.8228093E-16 1 0.6197165E-05 2 0.2694385E-05 3 0.1582784E-06 4 0.1190301E-06 5 0.2806537E-07 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 7 3 0 0.2988431E-05 1 0.2480996E-05 2 0.1182445E-05 3 0.1560800E-06 4 0.8593751E-07 5 0.5836695E-07 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 7 4 0 0.5368596E-16 1 0.3337946E-05 2 0.2035125E-05 3 0.1660296E-06 4 0.4571848E-07 5 0.4278296E-07 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 7 5 0 0.3440717E-15 1 0.6724933E-06 2 0.4725398E-06 3 0.9551048E-06 4 0.1120785E-06 5 0.5491240E-07 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 7 6 0 0.5419821E-07 1 0.1932352E-06 2 0.1933262E-06 3 0.2024373E-06 4 0.1513774E-06 5 0.3700528E-07 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 7 7 0 0.1256134E-14 1 0.7488580E-08 2 0.1056723E-06 3 0.1137237E-06 4 0.7297523E-07 5 0.1533643E-07 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 1 1 -1 0 0.1311436E-16 1 0.5713510E-08 2 0.5395954E-08 3 0.9619979E-11 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 1 1 0 0 0.3600236E-09 1 0.3586114E-08 2 0.3287742E-08 3 0.3240139E-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 1 0 0.7085384E-17 1 0.1430282E-07 2 0.1917029E-07 3 0.1838182E-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 = 0.9995227 average vibrational energy (ev) = 0.000000 average rotational energy (ev) = 0.087700 average diffraction energy (ev) = 0.053610 the reaction probability = 0.4773089D-03 etrans(icomin)= 0.151114 etrans(icomax)= 0.548327 etrans= 0.550000 CPU TIMES Total computation 94757.2789 (a) ... Propagating the wavefunction 92771.2009 (b) Setup time 1778.5986 Saving the wave function for rerun 36.6609 Calculating averages 4.9507 Calculating and saving BK-coeffs 9.2194 Asymptotic analysis 2.7296 Saving the flux coefficients 0.0000 Flux analysis 0.0000 ----------------------------------------------------- Sum 94603.3601 (a) ... FFTs along X and Y 4331.0555 Kinetic energy operation along Z 27006.2881 Kinetic energy operation along r 19517.9962 Potential energy multiplication 11272.7770 Legengre transforms 24808.6985 Shifting the wavefunction 2074.1277 Kinetic energy multiplications (xy) 433.0526 Absorbing the wavefunction 503.9580 Projection formalism 16.0613 Operations on specular grid 0.1503 ----------------------------------------------------- Sum 89964.1651 (b) ... Potential initialisation time 0.0000 Potential setup time 1756.2981 FFTs along X 2251.9926 FFTs along Y 2079.0629 Time spent on FGH for asympwf 0.4338 Ending date and time: Sat Jul 20 21:17:44 CEST 2019