Starting date and time: Tue Jul 30 15:02:10 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 20190730 at 150211.083 *** * 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: v0j6mj2-0.15eV-0.55eV * SystemID: CRPlibrary * NewCalc: T * Z degree of freedom: T * R degree of freedom: T * X degree of freedom: T * Y degree of freedom: T * Theta degree of freedom: T * Phi degree of freedom: T * Mass of atom 1 (amu): 0.10078000E+01 * Mass of atom 2 (amu): 0.10078000E+01 * Homo-nuclear molecule: T * Number of points on the scattering grid in Z: 198 * Step size of the scattering Z (bohr): 0.10000000E+00 * Starting point of the scattering in Z (bohr): -0.10000000E+01 * Number of points on the specular grid in Z: 252 * Number of points on the scattering grid in r: 56 * Step size of the scattering r (bohr): 0.15000000E+00 * Starting point of the scattering in r (bohr): 0.80000000E+00 * Specular grid in r is identical to the scattering grid in r. * Number of points on the scattering grid in X: 20 * Number of points on the scattering grid in Y: 20 * Maximum J value in grid representation.: 26 * Maximum Mj value in grid representation.: 26 * The projection operator scheme used: using two grids all the way * Propagation method used: Split operator * Calculation starts at (aut): 0.00000000E+00 * Calculation ends at (aut): 0.20000000E+05 * Time step used in the propagation (aut): 0.20000000E+01 * Number of time steps taken: 10000 * Only performing a fine analysis: F * Also performing a fine analysis: T * Wave function analysed every (aut): 0.50000000E+02 * Averages printed every (aut): 0.50000000E+02 * Initially using a dynamical specular analysis surface: T * Wave function analysed at (bohr): 0.15200000E+02 * Maximum J analysed: determined by the program (see info Analysis) * Maximum V analysed: determined by the program (see info Analysis) * Maximum diffraction order analysed: determined by the program (see info Analysis) * Number of energies that are on-the-fly analysed: 8 * Lowest energy of the initial wave packet: 0.15000000E+00 * Highest energy of the initial wave packet: 0.55000000E+00 * Average position of the initial wave packet: 0.17400000E+02 * Initial rotational quantum number J: 6 * Initial rotational quantum number Mj: 2 * 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: 6 * Mj in: 2 * Maximum J value in grid rep.: 26 * HomeNuclear: T * A general MjIn independant grid will be used ... *** CONTINUING SETUP I *** * Setting up the FFT module ... * Setting up legendre module with JMax + 1 = 27 ... * Setting up the angular grid module with JMax = 26 ... * The nearest size allowed by FFT routines ( 56 ) for phi grid will be used ... * Setting up the angular grid and basis functions... *** THE GRID PARAMETERS *** * Number of phi's : 56 * Delta value in phi coordinate : 0.112199737628207 * Number of theta's : 14 * JMax in basis set : 26 * JMin in basis set : 0 * Delta J in basis set : 2 * Grid has been set up for JIn = 6 , MjIn = 2 ... *** 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 = 0.32186508E-04 secs * Grids are setup! * 5-Mode arrays are allocated! * 4-Mode arrays are allocated! ******************************************************************************** INFO FROM SETTING UP THE INTERACTION POTENTIAL ******************************************************************************** * Setting up the Cu111_B86SRP68-DF2_Z8A_C3v PES... Number of points in Z for which the potential is calculated = 162 Number of points in r for which the potential is calculated = 56 Number of points in x for which the potential is calculated = 20 Number of points in y for which the potential is calculated = 20 Number of points in theta for which the potential is calculated = 14 Number of points in phi for which the potential is calculated = 56 iz = 1 iz = 2 iz = 3 iz = 4 iz = 5 iz = 6 iz = 7 iz = 8 iz = 9 iz = 10 iz = 11 iz = 12 iz = 13 iz = 14 iz = 15 iz = 16 iz = 17 iz = 18 iz = 19 iz = 20 iz = 21 iz = 22 iz = 23 iz = 24 iz = 25 iz = 26 iz = 27 iz = 28 iz = 29 iz = 30 iz = 31 iz = 32 iz = 33 iz = 34 iz = 35 iz = 36 iz = 37 iz = 38 iz = 39 iz = 40 iz = 41 iz = 42 iz = 43 iz = 44 iz = 45 iz = 46 iz = 47 iz = 48 iz = 49 iz = 50 iz = 51 iz = 52 iz = 53 iz = 54 iz = 55 iz = 56 iz = 57 iz = 58 iz = 59 iz = 60 iz = 61 iz = 62 iz = 63 iz = 64 iz = 65 iz = 66 iz = 67 iz = 68 iz = 69 iz = 70 iz = 71 iz = 72 iz = 73 iz = 74 iz = 75 iz = 76 iz = 77 iz = 78 iz = 79 iz = 80 iz = 81 iz = 82 iz = 83 iz = 84 iz = 85 iz = 86 iz = 87 iz = 88 iz = 89 iz = 90 iz = 92 iz = 91 iz = 93 iz = 94 iz = 96 iz = 95 iz = 97 iz = 98 iz = 100 iz = 99 iz = 101 iz = 102 iz = 104 iz = 103 iz = 105 iz = 106 iz = 108 iz = 107 iz = 109 iz = 110 iz = 112 iz = 111 iz = 113 iz = 114 iz = 116 iz = 115 iz = 117 iz = 118 iz = 120 iz = 119 iz = 121 iz = 122 iz = 124 iz = 123 iz = 125 iz = 126 iz = 128 iz = 127 iz = 129 iz = 130 iz = 132 iz = 131 iz = 133 iz = 134 iz = 136 iz = 135 iz = 137 iz = 138 iz = 140 iz = 139 iz = 141 iz = 142 iz = 144 iz = 148 iz = 146 iz = 145 iz = 152 iz = 150 iz = 149 iz = 156 iz = 154 iz = 153 iz = 160 iz = 158 iz = 157 iz = 162 iz = 161 iz = 143 iz = 147 iz = 151 iz = 155 iz = 159 Saving Cu111_B86SRP68-DF2_Z8A_C3v PES into file : ./Cu111_B86SRP68-DF2_Z8A_C3v_162_-1.000_0.100_56_0.800_0.150_20_20_4.864_26_26. pes WARNING in routine SetupThePES in module Potential: vdvr contains more indices than can be represented by a four byte integer. Therefore the result of the inquiry 'SIZE(vdvr)' will be wrong! Program continues with dirty trick fix. Beware! * Imposing a maximum on the potential; vmax (eV) = 0.10000000E+02 Total time setting up the potential = 0.18288294E+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 -0.295000 0.1108407D-01 0.6766701D-03 1.0000000 1.4592222 0 1 -4.872088 -0.280528 0.1074900D-01 0.6544072D-03 1.0000000 1.4614064 0 2 -4.843277 -0.251716 0.1010829D-01 0.6120063D-03 1.0000000 1.4657641 0 3 -4.800385 -0.208825 0.9216637D-02 0.5533927D-03 1.0000000 1.4722741 0 4 -4.743793 -0.152233 0.8146544D-02 0.4837088D-03 1.0000000 1.4809057 0 5 -4.673990 -0.082430 0.6978806D-02 0.4085885D-03 1.0000000 1.4916191 0 6 -4.591560 0.000000 0.5792699D-02 0.3334277D-03 1.0000000 1.5043673 0 7 -4.497167 0.094393 0.4657444D-02 0.2627771D-03 1.0000000 1.5190968 0 8 -4.391538 0.200022 0.3626184D-02 0.1999469D-03 1.0000000 1.5357497 0 9 -4.275447 0.316113 0.2733089D-02 0.1468600D-03 1.0000000 1.5542650 0 10 -4.149699 0.441861 0.1993548D-02 0.1041307D-03 1.0000000 1.5745804 0 11 -4.015115 0.576445 0.1406814D-02 0.7131162D-04 1.0000000 1.5966338 0 12 -3.872520 0.719040 0.9601839D-03 0.4722808D-04 1.0000000 1.6203649 0 13 -3.722731 0.868830 0.6336524D-03 0.3032238D-04 1.0000000 1.6457168 0 14 -3.566546 1.025015 0.4042006D-03 0.1895074D-04 1.0000000 1.6726370 0 15 -3.404739 1.186821 0.2491495D-03 0.1159880D-04 1.0000000 1.7010784 0 16 -3.238056 1.353504 0.1483557D-03 0.7007247D-05 1.0000000 1.7310003 0 17 -3.067207 1.524353 0.8530722D-04 0.4216678D-05 1.0000000 1.7623681 0 18 -2.892866 1.698694 0.4735220D-04 0.2552000D-05 1.0000000 1.7951540 0 19 -2.715668 1.875892 0.2535977D-04 0.1570764D-05 1.0000000 1.8293366 0 20 -2.536212 2.055348 0.1309290D-04 0.9984743D-06 1.0000000 1.8649010 0 21 -2.355055 2.236505 0.6506324D-05 0.6687072D-06 1.0000000 1.9018391 0 22 -2.172720 2.418840 0.3103067D-05 0.4784094D-06 1.0000000 1.9401511 0 23 -1.989692 2.601868 0.1413474D-05 0.3609022D-06 1.0000000 1.9798469 0 24 -1.806422 2.785138 0.6108915D-06 0.2730916D-06 1.0000000 2.0209484 0 25 -1.623330 2.968230 0.2496658D-06 0.1905184D-06 1.0000000 2.0634922 0 26 -1.440808 3.150752 0.9869287D-07 0.1043847D-06 1.0000000 2.1075305 1 0 -4.377131 0.214430 0.2956956D-01 0.2094185D-02 1.0000000 1.5567653 1 1 -4.363394 0.228167 0.2872491D-01 0.2028557D-02 1.0000000 1.5589873 1 2 -4.336044 0.255516 0.2710458D-01 0.1903183D-02 1.0000000 1.5634221 1 3 -4.295327 0.296234 0.2483768D-01 0.1728998D-02 1.0000000 1.5700508 1 4 -4.241599 0.349961 0.2209741D-01 0.1520482D-02 1.0000000 1.5788466 1 5 -4.175323 0.416237 0.1908004D-01 0.1293749D-02 1.0000000 1.5897747 1 6 -4.097050 0.494510 0.1598258D-01 0.1064561D-02 1.0000000 1.6027943 1 7 -4.007410 0.584151 0.1298220D-01 0.8466080D-03 1.0000000 1.6178591 1 8 -3.907091 0.684470 0.1022065D-01 0.6502907D-03 1.0000000 1.6349192 1 9 -3.796830 0.794731 0.7795213D-02 0.4821432D-03 1.0000000 1.6539220 1 10 -3.677394 0.914166 0.5756893D-02 0.3448852D-03 1.0000000 1.6748131 1 11 -3.549570 1.041991 0.4114855D-02 0.2379758D-03 1.0000000 1.6975372 1 12 -3.414146 1.177414 0.2845305D-02 0.1584757D-03 1.0000000 1.7220385 1 13 -3.271907 1.319654 0.1902477D-02 0.1020129D-03 1.0000000 1.7482614 1 14 -3.123619 1.467942 0.1229541D-02 0.6367986D-04 1.0000000 1.7761507 1 15 -2.970025 1.621535 0.7677620D-03 0.3874540D-04 1.0000000 1.8056544 1 16 -2.811840 1.779720 0.4630331D-03 0.2312868D-04 1.0000000 1.8367256 1 17 -2.649741 1.941819 0.2696261D-03 0.1363161D-04 1.0000000 1.8693275 1 18 -2.484372 2.107188 0.1515515D-03 0.7964809D-05 1.0000000 1.9034382 1 19 -2.316341 2.275220 0.8220347D-04 0.4625799D-05 1.0000000 1.9390543 1 20 -2.146220 2.445340 0.4300803D-04 0.2699686D-05 1.0000000 1.9761940 1 21 -1.974553 2.617008 0.2167862D-04 0.1649070D-05 1.0000000 2.0148935 1 22 -1.801852 2.789708 0.1049672D-04 0.1143608D-05 1.0000000 2.0552011 1 23 -1.628604 2.962957 0.4849161D-05 0.9535120D-06 1.0000000 2.0971646 1 24 -1.455263 3.136298 0.2106913D-05 0.9041519D-06 1.0000000 2.1408178 1 25 -1.282253 3.309308 0.8363547D-06 0.8699011D-06 1.0000000 2.1861690 1 26 -1.109959 3.481601 0.2853172D-06 0.7800547D-06 1.0000000 2.2331972 energy initial v,j state = -4.591560 potential energy = -5.005752 rotational energy = 0.286014 vibrational energy = 0.128179 rovibrational energy = 0.414192 expectation value r = 1.504367 ******************************************************************************** INFO FROM SETTING UP THE DIFFRACTION BASIS ******************************************************************************** WARNING: Diffractional basis too small to describe all open channels! 400 diffraction channels in basis (ndftow) * Number of diffraction states analysed, ndifa = 271 * Highest diffraction order, maxord = 19 * Largest number of diffraction states that belong to the same diffraction order, maxnum = 54 ******************************************************************************** INFO FROM SETTING UP THE ROTATION BASIS ******************************************************************************** 378 rotation channels in basis (nrotw) * number of rotational states analysed, nana = 66 * initial rotational state in basis, ichn = 212 ******************************************************************************** INFO FROM SETTING UP THE ROTATION-DIFFRACTION BASIS ******************************************************************************** ***** rotation-diffraction channels in basis (nstatw) * Number of rotation-diffraction analysed, nstata = 17886 * Index of initial rot-dif channel in basis, inchna = 11654 ******************************************************************************** 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 = 10 * 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 1.50436726 0.10000000E+01 0.50000000E+02 0.99999998 17.27377086 1.50437399 0.99999998E+00 0.10000000E+03 0.99999995 17.14754172 1.50438068 0.99999994E+00 0.15000000E+03 0.99999993 17.02131258 1.50438173 0.99999976E+00 0.20000000E+03 0.99999991 16.89508344 1.50438138 0.99999849E+00 0.25000000E+03 0.99999989 16.76885430 1.50437984 0.99998978E+00 0.30000000E+03 0.99999986 16.64262516 1.50437388 0.99993922E+00 0.35000000E+03 0.99999984 16.51639602 1.50436764 0.99969714E+00 0.40000000E+03 0.99999982 16.39016687 1.50437357 0.99874779E+00 0.45000000E+03 0.99999979 16.26393773 1.50438167 0.99569662E+00 0.50000000E+03 0.99999977 16.13770858 1.50438202 0.98760709E+00 0.55000000E+03 0.99999975 16.01147941 1.50438098 0.96972245E+00 0.60000000E+03 0.99999972 15.88525016 1.50437909 0.93629604E+00 0.65000000E+03 0.99999970 15.75902072 1.50437369 0.88265980E+00 0.70000000E+03 0.99999968 15.63279086 1.50436819 0.80756257E+00 0.75000000E+03 0.99999966 15.50656013 1.50437313 0.71431848E+00 0.80000000E+03 0.99999963 15.38032789 1.50438267 0.61002994E+00 0.85000000E+03 0.99999961 15.25409318 1.50438223 0.50340977E+00 0.90000000E+03 0.99999959 15.12785481 1.50438057 0.40241928E+00 0.95000000E+03 0.99999956 15.00161134 1.50437838 0.31270922E+00 0.10000000E+04 0.99999954 14.87536121 1.50437345 0.23716171E+00 0.10500000E+04 0.99999952 14.74910281 1.50436871 0.17627129E+00 0.11000000E+04 0.99999949 14.62283452 1.50437305 0.12891000E+00 0.11500000E+04 0.99999947 14.49655481 1.50438309 0.93104743E-01 0.12000000E+04 0.99999945 14.37026219 1.50438310 0.66633360E-01 0.12500000E+04 0.99999943 14.24395527 1.50437997 0.47394701E-01 0.13000000E+04 0.99999940 14.11763265 1.50437825 0.33589138E-01 0.13500000E+04 0.99999938 13.99129296 1.50437425 0.23771123E-01 0.14000000E+04 0.99999936 13.86493470 1.50437108 0.16830002E-01 0.14500000E+04 0.99999933 13.73855629 1.50437668 0.11939068E-01 0.15000000E+04 0.99999931 13.61215591 1.50438905 0.84968604E-02 0.15500000E+04 0.99999929 13.48573150 1.50439352 0.60728884E-02 0.16000000E+04 0.99999926 13.35928072 1.50439354 0.43625351E-02 0.16500000E+04 0.99999924 13.23280084 1.50439907 0.31518916E-02 0.17000000E+04 0.99999922 13.10628878 1.50440384 0.22914444E-02 0.17500000E+04 0.99999920 12.97974104 1.50441238 0.16769322E-02 0.18000000E+04 0.99999917 12.85315376 1.50443064 0.12356808E-02 0.18500000E+04 0.99999915 12.72652266 1.50445769 0.91698012E-03 0.19000000E+04 0.99999913 12.59984313 1.50447998 0.68536681E-03 0.19500000E+04 0.99999910 12.47311026 1.50449748 0.51596013E-03 0.20000000E+04 0.99999908 12.34631883 1.50452284 0.39123483E-03 0.20500000E+04 0.99999906 12.21946346 1.50454992 0.29879154E-03 0.21000000E+04 0.99999903 12.09253856 1.50458066 0.22981287E-03 0.21500000E+04 0.99999901 11.96553840 1.50462116 0.17799601E-03 0.22000000E+04 0.99999899 11.83845714 1.50466992 0.13881044E-03 0.22500000E+04 0.99999897 11.71128885 1.50471414 0.10898056E-03 0.23000000E+04 0.99999894 11.58402753 1.50475176 0.86124794E-04 0.23500000E+04 0.99999892 11.45666711 1.50479580 0.68500115E-04 0.24000000E+04 0.99999890 11.32920144 1.50484307 0.54823688E-04 0.24500000E+04 0.99999887 11.20162435 1.50489090 0.44145514E-04 0.25000000E+04 0.99999885 11.07392959 1.50494807 0.35757875E-04 0.25500000E+04 0.99999883 10.94611092 1.50501098 0.29130460E-04 0.26000000E+04 0.99999880 10.81816209 1.50506982 0.23863620E-04 0.26500000E+04 0.99999878 10.69007693 1.50512032 0.19654231E-04 0.27000000E+04 0.99999876 10.56184935 1.50517562 0.16272004E-04 0.27500000E+04 0.99999874 10.43347347 1.50523665 0.13539807E-04 0.28000000E+04 0.99999871 10.30494373 1.50529688 0.11321368E-04 0.28500000E+04 0.99999869 10.17625494 1.50536611 0.95111116E-05 0.29000000E+04 0.99999867 10.04740252 1.50544149 0.80268068E-05 0.29500000E+04 0.99999864 9.91838262 1.50551405 0.68038643E-05 0.30000000E+04 0.99999862 9.78919234 1.50557937 0.57921025E-05 0.30500000E+04 0.99999860 9.65983000 1.50565031 0.49512502E-05 0.31000000E+04 0.99999857 9.53029535 1.50573113 0.42494831E-05 0.31500000E+04 0.99999855 9.40058994 1.50581465 0.36613886E-05 0.32000000E+04 0.99999853 9.27071742 1.50590910 0.31665938E-05 0.32500000E+04 0.99999850 9.14068397 1.50601608 0.27486936E-05 0.33000000E+04 0.99999848 9.01049863 1.50612578 0.23944039E-05 0.33500000E+04 0.99999846 8.88017386 1.50623753 0.20929063E-05 0.34000000E+04 0.99999843 8.74972595 1.50636271 0.18353622E-05 0.34500000E+04 0.99999841 8.61917557 1.50651177 0.16145544E-05 0.35000000E+04 0.99999839 8.48854832 1.50667908 0.14245982E-05 0.35500000E+04 0.99999836 8.35787530 1.50687191 0.12604471E-05 0.36000000E+04 0.99999834 8.22719374 1.50709932 0.11185995E-05 0.36500000E+04 0.99999831 8.09654756 1.50735324 0.99547076E-06 0.37000000E+04 0.99999829 7.96598803 1.50763741 0.88825161E-06 0.37500000E+04 0.99999826 7.83557436 1.50796556 0.79459436E-06 0.38000000E+04 0.99999824 7.70537431 1.50835380 0.71255741E-06 0.38500000E+04 0.99999821 7.57546476 1.50880132 0.64053278E-06 0.39000000E+04 0.99999819 7.44593219 1.50931503 0.57716610E-06 0.39500000E+04 0.99999816 7.31687320 1.50990859 0.52108884E-06 0.40000000E+04 0.99999813 7.18839481 1.51057865 0.47170989E-06 0.40500000E+04 0.99999809 7.06061481 1.51132676 0.42794632E-06 0.41000000E+04 0.99999805 6.93366193 1.51216726 0.38904281E-06 0.41500000E+04 0.99999801 6.80767585 1.51311260 0.35434627E-06 0.42000000E+04 0.99999794 6.68280714 1.51416212 0.32330670E-06 0.42500000E+04 0.99999786 6.55921702 1.51531117 0.29548489E-06 0.43000000E+04 0.99999775 6.43707695 1.51656537 0.27054259E-06 0.43500000E+04 0.99999759 6.31656816 1.51791451 0.24800998E-06 0.44000000E+04 0.99999738 6.19788091 1.51934396 0.22801179E-06 0.44500000E+04 0.99999708 6.08121369 1.52085288 0.21006279E-06 0.45000000E+04 0.99999667 5.96677230 1.52243622 0.19387756E-06 0.45500000E+04 0.99999612 5.85476869 1.52407926 0.17920685E-06 0.46000000E+04 0.99999538 5.74541982 1.52575910 0.16586054E-06 0.46500000E+04 0.99999442 5.63894627 1.52746192 0.15370013E-06 0.47000000E+04 0.99999317 5.53557090 1.52916728 0.14261486E-06 0.47500000E+04 0.99999159 5.43551730 1.53084785 0.13250443E-06 0.48000000E+04 0.99998961 5.33900827 1.53248883 0.12327839E-06 0.48500000E+04 0.99998717 5.24626418 1.53407871 0.11486143E-06 0.49000000E+04 0.99998422 5.15750130 1.53559907 0.10718983E-06 0.49500000E+04 0.99998070 5.07293015 1.53702824 0.99991755E-07 0.50000000E+04 0.99997656 4.99275381 1.53835039 0.93613313E-07 0.50500000E+04 0.99997177 4.91716636 1.53955264 0.87769362E-07 0.51000000E+04 0.99996629 4.84635131 1.54061647 0.82386731E-07 0.51500000E+04 0.99996013 4.78048012 1.54153296 0.77408953E-07 0.52000000E+04 0.99995327 4.71971081 1.54230061 0.72796136E-07 0.52500000E+04 0.99994574 4.66418671 1.54291490 0.68516231E-07 0.53000000E+04 0.99993757 4.61403520 1.54337111 0.64536265E-07 0.53500000E+04 0.99992882 4.56936680 1.54366865 0.60822023E-07 0.54000000E+04 0.99991953 4.53027430 1.54381234 0.57349273E-07 0.54500000E+04 0.99990979 4.49683221 1.54380398 0.54103812E-07 0.55000000E+04 0.99989966 4.46909642 1.54364891 0.51080874E-07 0.55500000E+04 0.99988924 4.44710411 1.54335802 0.48098834E-07 0.56000000E+04 0.99987862 4.43087385 1.54293967 0.45526503E-07 0.56500000E+04 0.99986788 4.42040601 1.54240020 0.43157269E-07 0.57000000E+04 0.99985712 4.41568323 1.54174769 0.40992279E-07 0.57500000E+04 0.99984643 4.41667119 1.54099249 0.38984396E-07 0.58000000E+04 0.99983591 4.42331939 1.54014331 0.37093804E-07 0.58500000E+04 0.99982565 4.43556217 1.53920836 0.35344716E-07 0.59000000E+04 0.99981572 4.45331971 1.53819966 0.33716541E-07 0.59500000E+04 0.99980622 4.47649908 1.53712910 0.32116459E-07 0.60000000E+04 0.99979721 4.50499530 1.53600817 0.30586363E-07 0.60500000E+04 0.99978875 4.53869245 1.53485003 0.29221125E-07 0.61000000E+04 0.99978088 4.57746469 1.53366788 0.27787954E-07 0.61500000E+04 0.99977363 4.62117739 1.53247159 0.26315878E-07 0.62000000E+04 0.99976702 4.66968818 1.53126658 0.25219961E-07 0.62500000E+04 0.99976104 4.72284800 1.53005808 0.24340205E-07 0.63000000E+04 0.99975568 4.78050214 1.52885148 0.22716548E-07 0.63500000E+04 0.99975092 4.84249121 1.52765287 0.21806438E-07 0.64000000E+04 0.99974671 4.90865211 1.52647067 0.22110997E-07 0.64500000E+04 0.99974301 4.97881908 1.52531356 0.21007120E-07 0.65000000E+04 0.99973978 5.05282472 1.52418672 0.19085977E-07 0.65500000E+04 0.99973697 5.13050099 1.52309040 0.19913302E-07 0.66000000E+04 0.99973453 5.21168015 1.52202316 0.21384860E-07 0.66500000E+04 0.99973241 5.29619561 1.52098517 0.19755745E-07 ==> ZAnalysis on specular channel fixed at Z = 0.16800000E+02 0.67000000E+04 0.99973057 5.38388255 1.51997945 0.18513035E-07 0.67500000E+04 0.99972897 5.47457854 1.51901248 0.21000274E-07 0.68000000E+04 0.99972757 5.56812399 1.51809051 0.22883817E-07 0.68500000E+04 0.99972633 5.66436267 1.51721450 0.21591894E-07 0.69000000E+04 0.99972520 5.76314208 1.51637891 0.19841524E-07 0.69500000E+04 0.99972416 5.86431392 1.51557587 0.18591334E-07 0.70000000E+04 0.99972314 5.96773436 1.51480115 0.19791894E-07 0.70500000E+04 0.99972211 6.07326426 1.51405669 0.27630444E-07 0.71000000E+04 0.99972100 6.18076935 1.51334975 0.38430011E-07 0.71500000E+04 0.99971971 6.29012021 1.51268780 0.49045734E-07 0.72000000E+04 0.99971815 6.40119234 1.51207203 0.78774060E-07 0.72500000E+04 0.99971614 6.51386604 1.51149534 0.15327049E-06 0.73000000E+04 0.99971347 6.62802633 1.51094691 0.26701707E-06 0.73500000E+04 0.99970981 6.74356273 1.51041935 0.39976616E-06 0.74000000E+04 0.99970473 6.86036895 1.50991267 0.56752593E-06 0.74500000E+04 0.99969761 6.97834253 1.50943318 0.80951885E-06 0.75000000E+04 0.99968762 7.09738434 1.50898830 0.11205240E-05 0.75500000E+04 0.99967368 7.21739803 1.50857974 0.14412349E-05 0.76000000E+04 0.99965435 7.33828947 1.50820108 0.17237502E-05 0.76500000E+04 0.99962782 7.45996614 1.50784206 0.19655041E-05 0.77000000E+04 0.99959180 7.58233653 1.50749591 0.21666738E-05 0.77500000E+04 0.99954346 7.70530954 1.50716335 0.22908196E-05 0.78000000E+04 0.99947940 7.82879399 1.50685077 0.22918402E-05 0.78500000E+04 0.99939551 7.95269807 1.50656485 0.21646070E-05 0.79000000E+04 0.99928699 8.07692899 1.50630641 0.19560193E-05 0.79500000E+04 0.99914824 8.20139255 1.50606857 0.17476404E-05 0.80000000E+04 0.99897283 8.32599295 1.50584145 0.16530663E-05 0.80500000E+04 0.99875345 8.45063258 1.50561961 0.18224240E-05 0.81000000E+04 0.99848189 8.57521199 1.50540546 0.24191078E-05 0.81500000E+04 0.99814903 8.69962989 1.50520657 0.35833189E-05 0.82000000E+04 0.99774484 8.82378344 1.50502972 0.54405373E-05 0.82500000E+04 0.99725840 8.94756859 1.50487538 0.81853415E-05 0.83000000E+04 0.99667799 9.07088065 1.50473655 0.12221334E-04 0.83500000E+04 0.99599119 9.19361517 1.50460373 0.18335286E-04 0.84000000E+04 0.99518500 9.31566892 1.50447232 0.27897517E-04 0.84500000E+04 0.99424603 9.43694114 1.50434563 0.43073851E-04 0.85000000E+04 0.99316075 9.55733495 1.50423155 0.67043875E-04 0.85500000E+04 0.99191567 9.67675888 1.50413625 0.10426053E-03 0.86000000E+04 0.99049770 9.79512845 1.50405943 0.16075616E-03 0.86500000E+04 0.98889437 9.91236765 1.50399396 0.24435671E-03 0.87000000E+04 0.98709414 10.02841035 1.50393107 0.36457961E-03 0.87500000E+04 0.98508662 10.14320135 1.50386736 0.53211217E-03 0.88000000E+04 0.98286280 10.25669724 1.50380734 0.75803667E-03 0.88500000E+04 0.98041518 10.36886667 1.50375928 0.10531937E-02 0.89000000E+04 0.97773784 10.47969023 1.50372854 0.14278766E-02 0.89500000E+04 0.97482645 10.58915987 1.50371341 0.18916928E-02 0.90000000E+04 0.97167810 10.69727772 1.50370555 0.24533137E-02 0.90500000E+04 0.96829119 10.80405465 1.50369558 0.31200301E-02 0.91000000E+04 0.96466515 10.90950837 1.50367990 0.38973535E-02 0.91500000E+04 0.96080017 11.01366156 1.50366301 0.47890881E-02 0.92000000E+04 0.95669692 11.11653996 1.50365313 0.57978998E-02 0.92500000E+04 0.95235629 11.21817064 1.50365558 0.69260107E-02 0.93000000E+04 0.94777922 11.31858079 1.50366931 0.81756419E-02 0.93500000E+04 0.94296656 11.41779682 1.50368793 0.95488231E-02 0.94000000E+04 0.93791907 11.51584413 1.50370468 0.11046650E-01 0.94500000E+04 0.93263747 11.61274724 1.50371810 0.12668425E-01 0.95000000E+04 0.92712259 11.70853046 1.50373300 0.14410928E-01 0.95500000E+04 0.92137558 11.80321882 1.50375532 0.16268065E-01 0.96000000E+04 0.91539814 11.89683924 1.50378598 0.18231064E-01 0.96500000E+04 0.90919277 11.98942174 1.50381924 0.20288924E-01 0.97000000E+04 0.90276302 12.08100051 1.50384622 0.22428882E-01 0.97500000E+04 0.89611363 12.17161481 1.50386113 0.24636840E-01 0.98000000E+04 0.88925065 12.26130937 1.50386671 0.26897581E-01 0.98500000E+04 0.88218134 12.35013437 1.50387378 0.29195085E-01 0.99000000E+04 0.87491411 12.43814478 1.50389377 0.31513116E-01 0.99500000E+04 0.86745820 12.52539929 1.50393060 0.33835750E-01 0.10000000E+05 0.85982338 12.61195874 1.50397815 0.36147919E-01 0.10050000E+05 0.85201960 12.69788436 1.50402408 0.38435886E-01 0.10100000E+05 0.84405666 12.78323591 1.50405707 0.40687389E-01 0.10150000E+05 0.83594387 12.86807010 1.50407365 0.42891618E-01 0.10200000E+05 0.82768992 12.95243920 1.50407992 0.45039029E-01 0.10250000E+05 0.81930274 13.03639021 1.50408611 0.47121025E-01 0.10300000E+05 0.81078957 13.11996451 1.50409950 0.49129756E-01 0.10350000E+05 0.80215710 13.20319799 1.50412130 0.51057937E-01 0.10400000E+05 0.79341161 13.28612154 1.50414802 0.52898649E-01 0.10450000E+05 0.78455927 13.36876171 1.50417465 0.54645397E-01 0.10500000E+05 0.77560626 13.45114148 1.50419833 0.56292232E-01 0.10550000E+05 0.76655896 13.53328089 1.50421977 0.57833951E-01 0.10600000E+05 0.75742400 13.61519741 1.50424059 0.59266442E-01 0.10650000E+05 0.74820829 13.69690607 1.50426024 0.60586913E-01 0.10700000E+05 0.73891888 13.77841930 1.50427631 0.61793908E-01 0.10750000E+05 0.72956292 13.85974650 1.50428690 0.62887113E-01 0.10800000E+05 0.72014749 13.94089348 1.50429212 0.63866920E-01 0.10850000E+05 0.71067945 14.02186185 1.50429489 0.64734016E-01 0.10900000E+05 0.70116533 14.10264849 1.50430054 0.65489138E-01 0.10950000E+05 0.69161131 14.18324516 1.50431335 0.66133015E-01 0.11000000E+05 0.68202308 14.26363830 1.50433297 0.66666636E-01 0.11050000E+05 0.67240595 14.34380902 1.50435483 0.67091750E-01 0.11100000E+05 0.66276478 14.42373335 1.50437314 0.67411249E-01 0.11150000E+05 0.65310410 14.50338258 1.50438340 0.67629189E-01 0.11200000E+05 0.64342811 14.58272387 1.50438475 0.67750361E-01 0.11250000E+05 0.63374080 14.66172087 1.50438136 0.67779632E-01 0.11300000E+05 0.62404597 14.74033456 1.50437967 0.67721445E-01 0.11350000E+05 0.61434737 14.81852404 1.50438356 0.67579692E-01 0.11400000E+05 0.60464872 14.89624740 1.50439271 0.67358036E-01 0.11450000E+05 0.59495380 14.97346253 1.50440415 0.67060392E-01 0.11500000E+05 0.58526650 15.05012780 1.50441371 0.66691048E-01 0.11550000E+05 0.57559082 15.12620273 1.50441848 0.66254286E-01 0.11600000E+05 0.56593092 15.20164841 1.50441948 0.65753931E-01 0.11650000E+05 0.55629111 15.27642794 1.50442043 0.65193262E-01 0.11700000E+05 0.54667577 15.35050656 1.50442359 0.64575395E-01 0.11750000E+05 0.53708938 15.42385182 1.50442831 0.63903787E-01 0.11800000E+05 0.52753647 15.49643357 1.50443261 0.63182442E-01 0.11850000E+05 0.51802152 15.56822385 1.50443413 0.62415678E-01 0.11900000E+05 0.50854901 15.63919686 1.50443171 0.61607649E-01 0.11950000E+05 0.49912331 15.70932881 1.50442766 0.60762017E-01 0.12000000E+05 0.48974874 15.77859783 1.50442643 0.59882091E-01 0.12050000E+05 0.48042952 15.84698399 1.50442982 0.58971250E-01 0.12100000E+05 0.47116983 15.91446925 1.50443563 0.58033143E-01 0.12150000E+05 0.46197371 15.98103749 1.50444052 0.57071448E-01 0.12200000E+05 0.45284517 16.04667459 1.50444192 0.56089406E-01 0.12250000E+05 0.44378811 16.11136842 1.50443912 0.55089545E-01 0.12300000E+05 0.43480630 16.17510880 1.50443476 0.54073840E-01 0.12350000E+05 0.42590341 16.23788751 1.50443270 0.53044181E-01 0.12400000E+05 0.41708296 16.29969814 1.50443319 0.52002769E-01 0.12450000E+05 0.40834834 16.36053600 1.50443292 0.50952174E-01 0.12500000E+05 0.39970275 16.42039800 1.50443003 0.49895042E-01 0.12550000E+05 0.39114926 16.47928258 1.50442614 0.48833773E-01 0.12600000E+05 0.38269077 16.53718959 1.50442427 0.47770421E-01 0.12650000E+05 0.37433005 16.59412029 1.50442714 0.46706756E-01 0.12700000E+05 0.36606970 16.65007728 1.50443446 0.45644368E-01 0.12750000E+05 0.35791221 16.70506447 1.50444041 0.44584689E-01 0.12800000E+05 0.34985987 16.75908707 1.50443745 0.43528977E-01 0.12850000E+05 0.34191483 16.81215149 1.50442472 0.42478388E-01 0.12900000E+05 0.33407908 16.86426528 1.50440968 0.41434114E-01 0.12950000E+05 0.32635439 16.91543699 1.50440169 0.40397498E-01 0.13000000E+05 0.31874239 16.96567602 1.50440615 0.39369990E-01 0.13050000E+05 0.31124447 17.01499246 1.50442107 0.38352944E-01 0.13100000E+05 0.30386186 17.06339688 1.50443606 0.37347414E-01 0.13150000E+05 0.29659560 17.11090019 1.50443889 0.36354119E-01 0.13200000E+05 0.28944655 17.15751356 1.50442645 0.35373588E-01 0.13250000E+05 0.28241540 17.20324829 1.50440719 0.34406382E-01 0.13300000E+05 0.27550269 17.24811584 1.50439293 0.33453187E-01 0.13350000E+05 0.26870882 17.29212779 1.50439120 0.32514759E-01 0.13400000E+05 0.26203407 17.33529589 1.50440209 0.31591777E-01 0.13450000E+05 0.25547855 17.37763210 1.50441716 0.30684752E-01 0.13500000E+05 0.24904231 17.41914860 1.50442476 0.29794037E-01 0.13550000E+05 0.24272525 17.45985779 1.50442040 0.28919911E-01 0.13600000E+05 0.23652715 17.49977235 1.50440949 0.28062642E-01 0.13650000E+05 0.23044773 17.53890513 1.50439965 0.27222508E-01 0.13700000E+05 0.22448657 17.57726915 1.50439506 0.26399768E-01 0.13750000E+05 0.21864317 17.61487751 1.50439646 0.25594629E-01 0.13800000E+05 0.21291691 17.65174334 1.50440079 0.24807244E-01 0.13850000E+05 0.20730712 17.68787971 1.50440285 0.24037712E-01 0.13900000E+05 0.20181302 17.72329961 1.50440168 0.23286088E-01 0.13950000E+05 0.19643373 17.75801590 1.50440129 0.22552377E-01 0.14000000E+05 0.19116833 17.79204132 1.50440336 0.21836531E-01 0.14050000E+05 0.18601581 17.82538843 1.50440505 0.21138457E-01 0.14100000E+05 0.18097510 17.85806967 1.50440389 0.20458030E-01 0.14150000E+05 0.17604506 17.89009730 1.50439948 0.19795105E-01 0.14200000E+05 0.17122449 17.92148344 1.50439232 0.19149520E-01 0.14250000E+05 0.16651216 17.95223999 1.50438629 0.18521091E-01 0.14300000E+05 0.16190677 17.98237861 1.50438729 0.17909611E-01 0.14350000E+05 0.15740696 18.01191073 1.50439534 0.17314850E-01 0.14400000E+05 0.15301135 18.04084747 1.50440377 0.16736568E-01 0.14450000E+05 0.14871851 18.06919966 1.50440716 0.16174532E-01 0.14500000E+05 0.14452697 18.09697786 1.50440434 0.15628502E-01 0.14550000E+05 0.14043523 18.12419237 1.50439599 0.15098210E-01 0.14600000E+05 0.13644179 18.15085328 1.50438618 0.14583356E-01 0.14650000E+05 0.13254511 18.17697051 1.50438199 0.14083629E-01 0.14700000E+05 0.12874362 18.20255383 1.50438549 0.13598747E-01 0.14750000E+05 0.12503577 18.22761287 1.50439208 0.13128465E-01 0.14800000E+05 0.12141998 18.25215718 1.50439795 0.12672560E-01 0.14850000E+05 0.11789467 18.27619617 1.50440190 0.12230787E-01 0.14900000E+05 0.11445824 18.29973917 1.50440138 0.11802860E-01 0.14950000E+05 0.11110910 18.32279537 1.50439541 0.11388458E-01 0.15000000E+05 0.10784567 18.34537383 1.50438836 0.10987248E-01 0.15050000E+05 0.10466633 18.36748353 1.50438414 0.10598904E-01 0.15100000E+05 0.10156950 18.38913326 1.50438273 0.10223106E-01 0.15150000E+05 0.09855358 18.41033174 1.50438511 0.98595344E-02 0.15200000E+05 0.09561698 18.43108752 1.50439208 0.95078788E-02 0.15250000E+05 0.09275813 18.45140903 1.50439876 0.91678402E-02 0.15300000E+05 0.08997544 18.47130457 1.50439937 0.88391285E-02 0.15350000E+05 0.08726736 18.49078231 1.50439507 0.85214442E-02 0.15400000E+05 0.08463233 18.50985033 1.50438967 0.82144667E-02 0.15450000E+05 0.08206881 18.52851655 1.50438438 0.79178647E-02 0.15500000E+05 0.07957527 18.54678882 1.50438179 0.76313208E-02 0.15550000E+05 0.07715019 18.56467489 1.50438467 0.73545476E-02 0.15600000E+05 0.07479207 18.58218239 1.50438973 0.70872725E-02 0.15650000E+05 0.07249943 18.59931887 1.50439213 0.68292102E-02 0.15700000E+05 0.07027080 18.61609178 1.50439298 0.65800590E-02 0.15750000E+05 0.06810472 18.63250847 1.50439409 0.63395278E-02 0.15800000E+05 0.06599976 18.64857616 1.50439255 0.61073630E-02 0.15850000E+05 0.06395450 18.66430198 1.50438804 0.58833381E-02 0.15900000E+05 0.06196754 18.67969290 1.50438468 0.56672194E-02 0.15950000E+05 0.06003751 18.69475578 1.50438334 0.54587536E-02 0.16000000E+05 0.05816302 18.70949734 1.50438295 0.52576889E-02 0.16050000E+05 0.05634276 18.72392415 1.50438594 0.50637995E-02 0.16100000E+05 0.05457538 18.73804268 1.50439227 0.48768790E-02 0.16150000E+05 0.05285959 18.75185921 1.50439537 0.46967145E-02 0.16200000E+05 0.05119410 18.76537995 1.50439254 0.45230789E-02 0.16250000E+05 0.04957765 18.77861096 1.50438864 0.43557486E-02 0.16300000E+05 0.04800900 18.79155818 1.50438581 0.41945213E-02 0.16350000E+05 0.04648693 18.80422741 1.50438305 0.40392097E-02 0.16400000E+05 0.04501025 18.81662437 1.50438288 0.38896192E-02 0.16450000E+05 0.04357777 18.82875462 1.50438633 0.37455399E-02 0.16500000E+05 0.04218833 18.84062361 1.50438861 0.36067631E-02 0.16550000E+05 0.04084081 18.85223667 1.50438826 0.34731032E-02 0.16600000E+05 0.03953409 18.86359901 1.50438991 0.33443972E-02 0.16650000E+05 0.03826707 18.87471568 1.50439279 0.32204822E-02 0.16700000E+05 0.03703870 18.88559165 1.50439177 0.31011759E-02 0.16750000E+05 0.03584791 18.89623172 1.50438781 0.29862822E-02 0.16800000E+05 0.03469369 18.90664059 1.50438420 0.28756182E-02 0.16850000E+05 0.03357502 18.91682285 1.50438035 0.27690324E-02 0.16900000E+05 0.03249093 18.92678293 1.50437839 0.26663974E-02 0.16950000E+05 0.03144044 18.93652520 1.50438393 0.25675873E-02 0.17000000E+05 0.03042262 18.94605388 1.50439408 0.24724650E-02 0.17050000E+05 0.02943655 18.95537312 1.50439954 0.23808857E-02 0.17100000E+05 0.02848132 18.96448698 1.50439804 0.22927096E-02 0.17150000E+05 0.02755606 18.97339943 1.50439159 0.22078060E-02 0.17200000E+05 0.02665990 18.98211437 1.50438065 0.21260509E-02 0.17250000E+05 0.02579200 18.99063564 1.50437095 0.20473268E-02 0.17300000E+05 0.02495155 18.99896699 1.50437254 0.19715301E-02 0.17350000E+05 0.02413775 19.00711213 1.50438526 0.18985753E-02 0.17400000E+05 0.02334982 19.01507471 1.50439878 0.18283835E-02 0.17450000E+05 0.02258699 19.02285833 1.50440660 0.17608616E-02 0.17500000E+05 0.02184852 19.03046654 1.50440524 0.16958907E-02 0.17550000E+05 0.02113368 19.03790280 1.50439138 0.16333407E-02 0.17600000E+05 0.02044178 19.04517053 1.50437219 0.15730996E-02 0.17650000E+05 0.01977212 19.05227306 1.50436359 0.15150920E-02 0.17700000E+05 0.01912403 19.05921367 1.50437175 0.14592709E-02 0.17750000E+05 0.01849686 19.06599555 1.50438906 0.14055916E-02 0.17800000E+05 0.01788997 19.07262182 1.50440676 0.13539910E-02 0.17850000E+05 0.01730274 19.07909549 1.50441581 0.13043839E-02 0.17900000E+05 0.01673457 19.08541954 1.50440642 0.12566731E-02 0.17950000E+05 0.01618487 19.09159681 1.50438305 0.12107618E-02 0.18000000E+05 0.01565308 19.09763010 1.50436427 0.11665614E-02 0.18050000E+05 0.01513863 19.10352213 1.50436240 0.11239982E-02 0.18100000E+05 0.01464098 19.10927552 1.50437571 0.10830190E-02 0.18150000E+05 0.01415962 19.11489289 1.50439768 0.10435891E-02 0.18200000E+05 0.01369402 19.12037675 1.50441712 0.10056794E-02 0.18250000E+05 0.01324370 19.12572961 1.50441803 0.96924650E-03 0.18300000E+05 0.01280817 19.13095392 1.50439835 0.93422045E-03 0.18350000E+05 0.01238696 19.13605206 1.50437464 0.90051260E-03 0.18400000E+05 0.01197963 19.14102641 1.50436241 0.86803873E-03 0.18450000E+05 0.01158572 19.14587930 1.50436637 0.83674074E-03 0.18500000E+05 0.01120481 19.15061302 1.50438538 0.80659034E-03 0.18550000E+05 0.01083648 19.15522983 1.50440995 0.77757376E-03 0.18600000E+05 0.01048033 19.15973196 1.50442108 0.74967042E-03 0.18650000E+05 0.01013597 19.16412159 1.50441023 0.72284058E-03 0.18700000E+05 0.00980302 19.16840089 1.50438890 0.69702786E-03 0.18750000E+05 0.00948110 19.17257193 1.50437140 0.67217166E-03 0.18800000E+05 0.00916986 19.17663676 1.50436589 0.64821990E-03 0.18850000E+05 0.00886896 19.18059735 1.50437690 0.62513527E-03 0.18900000E+05 0.00857805 19.18445564 1.50439958 0.60289324E-03 0.18950000E+05 0.00829681 19.18821351 1.50441619 0.58147550E-03 0.19000000E+05 0.00802492 19.19187279 1.50441452 0.56086255E-03 0.19050000E+05 0.00776208 19.19543525 1.50440045 0.54102847E-03 0.19100000E+05 0.00750799 19.19890256 1.50438415 0.52193898E-03 0.19150000E+05 0.00726236 19.20227630 1.50437345 0.50355394E-03 0.19200000E+05 0.00702491 19.20555800 1.50437648 0.48583372E-03 0.19250000E+05 0.00679537 19.20874907 1.50439310 0.46874684E-03 0.19300000E+05 0.00657348 19.21185090 1.50440899 0.45227408E-03 0.19350000E+05 0.00635899 19.21486484 1.50441183 0.43640574E-03 0.19400000E+05 0.00615164 19.21779221 1.50440472 0.42113372E-03 0.19450000E+05 0.00595121 19.22063427 1.50439414 0.40644360E-03 0.19500000E+05 0.00575746 19.22339226 1.50438465 0.39231145E-03 0.19550000E+05 0.00557018 19.22606740 1.50438413 0.37870630E-03 0.19600000E+05 0.00538913 19.22866087 1.50439458 0.36559578E-03 0.19650000E+05 0.00521413 19.23117386 1.50440511 0.35295190E-03 0.19700000E+05 0.00504495 19.23360755 1.50440616 0.34075452E-03 0.19750000E+05 0.00488143 19.23596318 1.50440192 0.32899118E-03 0.19800000E+05 0.00472335 19.23824198 1.50439770 0.31765373E-03 0.19850000E+05 0.00457054 19.24044523 1.50439414 0.30673389E-03 0.19900000E+05 0.00442283 19.24257420 1.50439579 0.29622034E-03 0.19950000E+05 0.00428004 19.24463015 1.50440377 0.28609888E-03 0.20000000E+05 0.00414201 19.24661431 1.50440862 0.27635431E-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 -0.004313 2.21635 2 0.1554312 -0.020612 1.66981 3 0.1597487 -0.023330 1.14563 4 0.1640662 -0.013286 0.63404 5 0.1683837 0.002217 0.12643 6 0.1727013 0.013705 -0.38036 7 0.1770188 0.014993 -0.88150 8 0.1813363 0.006621 -1.36718 9 0.1856539 -0.004862 -1.83053 10 0.1899714 -0.011381 -2.27313 11 0.1942889 -0.008817 -2.70359 12 0.1986065 0.000179 -3.13139 13 0.2029240 0.008217 2.72318 14 0.2072415 0.008897 2.29959 15 0.2115591 0.002052 1.89088 16 0.2158766 -0.005942 1.50103 17 0.2201941 -0.007681 1.12430 18 0.2245117 -0.001678 0.75070 19 0.2288292 0.005888 0.37520 20 0.2331467 0.007117 0.00299 21 0.2374643 0.000709 -0.35605 22 0.2417818 -0.006249 -0.69878 23 0.2460993 -0.005877 -1.03235 24 0.2504169 0.001339 -1.36638 25 0.2547344 0.006730 -1.70229 26 0.2590519 0.003717 -2.03140 27 0.2633695 -0.003835 -2.34581 28 0.2676870 -0.006186 -2.64863 29 0.2720045 -0.000284 -2.95006 30 0.2763221 0.005934 3.02833 31 0.2806396 0.004012 2.72725 32 0.2849571 -0.003328 2.43928 33 0.2892746 -0.005746 2.16291 34 0.2935922 0.000110 1.88778 35 0.2979097 0.005607 1.60862 36 0.3022272 0.002634 1.33292 37 0.3065448 -0.004294 1.07012 38 0.3108623 -0.004695 0.81731 39 0.3151798 0.001920 0.56343 40 0.3194974 0.005216 0.30537 41 0.3238149 0.000142 0.05308 42 0.3281324 -0.005084 -0.18595 43 0.3324500 -0.002105 -0.41871 44 0.3367675 0.004080 -0.65601 45 0.3410850 0.003317 -0.89541 46 0.3454026 -0.002961 -1.12469 47 0.3497201 -0.004200 -1.34221 48 0.3540376 0.001505 -1.55990 49 0.3583552 0.004273 -1.78385 50 0.3626727 -0.000573 -2.00359 51 0.3669902 -0.004525 -2.20975 52 0.3713078 -0.000798 -2.41069 53 0.3756253 0.003860 -2.61852 54 0.3799428 0.001242 -2.82787 55 0.3842604 -0.003774 -3.02464 56 0.3885779 -0.002160 3.07161 57 0.3928954 0.002981 2.87927 58 0.3972129 0.002272 2.68105 59 0.4015305 -0.002758 2.49326 60 0.4058480 -0.002712 2.31868 61 0.4101655 0.002187 2.14069 62 0.4144831 0.002703 1.95359 63 0.4188006 -0.002012 1.77470 64 0.4231181 -0.003017 1.61171 65 0.4274357 0.001349 1.44710 66 0.4317532 0.002513 1.27074 67 0.4360707 -0.001719 1.10104 68 0.4403883 -0.003092 0.94967 69 0.4447058 0.000923 0.79745 70 0.4490233 0.002358 0.63069 71 0.4533409 -0.001472 0.47030 72 0.4576584 -0.002841 0.33115 73 0.4619759 0.000906 0.19065 74 0.4662935 0.002246 0.03239 75 0.4706110 -0.001290 -0.11782 76 0.4749285 -0.002344 -0.24325 77 0.4792461 0.001208 -0.37283 78 0.4835636 0.002129 -0.52420 79 0.4878811 -0.001272 -0.66284 80 0.4921987 -0.001917 -0.77246 81 0.4965162 0.001341 -0.89214 82 0.5008337 0.001642 -1.03777 83 0.5051512 -0.001535 -1.16159 84 0.5094688 -0.001582 -1.25267 85 0.5137863 0.001388 -1.36465 86 0.5181038 0.001122 -1.50559 87 0.5224214 -0.001637 -1.60962 88 0.5267389 -0.001053 -1.68002 89 0.5310564 0.001575 -1.78845 90 0.5353740 0.000897 -1.92340 91 0.5396915 -0.001283 -1.99928 92 0.5440090 -0.000095 -2.04849 93 0.5483266 0.002234 -2.16077 ******************************************************************************** PRINTING SCATTERING AND REACTION PROBABILITIES ******************************************************************************** etrans(icomin)= 0.151114 etrans(icomax)= 0.548327 etrans= 0.150000 $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ total energy = -0.43844175D+01 trans energy = 0.20714286D+00 trans energy in z = 0.20714286D+00 total momentum = 0.74792309D+01 $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ ************************************ rotation-diffraction summed probabilities ************************************ v probability av edif av erot 0 0.9911182E+00 0.5288612E-02 0.2920122E+00 1 0.0000000E+00 0.0000000E+00 0.0000000E+00 ************************************ diffraction summed probabilities ************************************ v irot j m probability 0 31 0 0 0.2552904E-03 0 21 2 -2 0.1011694E-04 0 26 2 -1 0.1320699E-03 0 32 2 0 0.5625904E-03 0 37 2 1 0.9775983E-03 0 42 2 2 0.2107094E-03 0 13 4 -4 0.7653462E-07 0 17 4 -3 0.7904753E-06 0 22 4 -2 0.9313795E-05 0 27 4 -1 0.8213583E-04 0 33 4 0 0.7495267E-04 0 38 4 1 0.6429841E-02 0 43 4 2 0.7849230E-02 0 47 4 3 0.1153009E-02 0 51 4 4 0.2270189E-03 0 7 6 -6 0.1381546E-08 0 10 6 -5 0.5655049E-08 0 14 6 -4 0.2401958E-06 0 18 6 -3 0.1054146E-06 0 23 6 -2 0.1825458E-04 0 28 6 -1 0.1844571E-04 0 34 6 0 0.5169155E-02 0 39 6 1 0.1516493E-01 0 44 6 2 0.9097083E+00 0 48 6 3 0.3837969E-01 0 52 6 4 0.4535621E-02 0 55 6 5 0.1441316E-03 0 58 6 6 0.4470749E-05 0 3 8 -8 0.1904800E-16 0 5 8 -7 0.1050754E-14 0 8 8 -6 0.9044056E-17 0 11 8 -5 0.1571364E-18 0 15 8 -4 0.4169430E-09 0 19 8 -3 0.2220794E-18 0 24 8 -2 0.1253684E-17 0 29 8 -1 0.1078865E-09 0 35 8 0 0.5570295E-17 0 40 8 1 0.2539470E-18 0 45 8 2 0.1040784E-06 0 49 8 3 0.5038645E-18 0 53 8 4 0.1288730E-16 0 56 8 5 0.6628054E-09 0 59 8 6 0.1205405E-17 0 61 8 7 0.1391321E-17 0 63 8 8 0.3095768E-10 0 1 10 -10 0.0000000E+00 0 2 10 -9 0.0000000E+00 0 4 10 -8 0.0000000E+00 0 6 10 -7 0.0000000E+00 0 9 10 -6 0.0000000E+00 0 12 10 -5 0.0000000E+00 0 16 10 -4 0.0000000E+00 0 20 10 -3 0.0000000E+00 0 25 10 -2 0.0000000E+00 0 30 10 -1 0.0000000E+00 0 36 10 0 0.0000000E+00 0 41 10 1 0.0000000E+00 0 46 10 2 0.0000000E+00 0 50 10 3 0.0000000E+00 0 54 10 4 0.0000000E+00 0 57 10 5 0.0000000E+00 0 60 10 6 0.0000000E+00 0 62 10 7 0.0000000E+00 0 64 10 8 0.0000000E+00 0 65 10 9 0.0000000E+00 0 66 10 10 0.0000000E+00 1 31 0 0 0.0000000E+00 1 21 2 -2 0.0000000E+00 1 26 2 -1 0.0000000E+00 1 32 2 0 0.0000000E+00 1 37 2 1 0.0000000E+00 1 42 2 2 0.0000000E+00 1 13 4 -4 0.0000000E+00 1 17 4 -3 0.0000000E+00 1 22 4 -2 0.0000000E+00 1 27 4 -1 0.0000000E+00 1 33 4 0 0.0000000E+00 1 38 4 1 0.0000000E+00 1 43 4 2 0.0000000E+00 1 47 4 3 0.0000000E+00 1 51 4 4 0.0000000E+00 1 7 6 -6 0.0000000E+00 1 10 6 -5 0.0000000E+00 1 14 6 -4 0.0000000E+00 1 18 6 -3 0.0000000E+00 1 23 6 -2 0.0000000E+00 1 28 6 -1 0.0000000E+00 1 34 6 0 0.0000000E+00 1 39 6 1 0.0000000E+00 1 44 6 2 0.0000000E+00 1 48 6 3 0.0000000E+00 1 52 6 4 0.0000000E+00 1 55 6 5 0.0000000E+00 1 58 6 6 0.0000000E+00 1 3 8 -8 0.0000000E+00 1 5 8 -7 0.0000000E+00 1 8 8 -6 0.0000000E+00 1 11 8 -5 0.0000000E+00 1 15 8 -4 0.0000000E+00 1 19 8 -3 0.0000000E+00 1 24 8 -2 0.0000000E+00 1 29 8 -1 0.0000000E+00 1 35 8 0 0.0000000E+00 1 40 8 1 0.0000000E+00 1 45 8 2 0.0000000E+00 1 49 8 3 0.0000000E+00 1 53 8 4 0.0000000E+00 1 56 8 5 0.0000000E+00 1 59 8 6 0.0000000E+00 1 61 8 7 0.0000000E+00 1 63 8 8 0.0000000E+00 1 1 10 -10 0.0000000E+00 1 2 10 -9 0.0000000E+00 1 4 10 -8 0.0000000E+00 1 6 10 -7 0.0000000E+00 1 9 10 -6 0.0000000E+00 1 12 10 -5 0.0000000E+00 1 16 10 -4 0.0000000E+00 1 20 10 -3 0.0000000E+00 1 25 10 -2 0.0000000E+00 1 30 10 -1 0.0000000E+00 1 36 10 0 0.0000000E+00 1 41 10 1 0.0000000E+00 1 46 10 2 0.0000000E+00 1 50 10 3 0.0000000E+00 1 54 10 4 0.0000000E+00 1 57 10 5 0.0000000E+00 1 60 10 6 0.0000000E+00 1 62 10 7 0.0000000E+00 1 64 10 8 0.0000000E+00 1 65 10 9 0.0000000E+00 1 66 10 10 0.0000000E+00 ************************************ probabilities as function of diffraction order ************************************ v, j, mj = 0 0 0 0 0.1640747E-15 1 0.5568300E-04 2 0.1611873E-03 3 0.3458660E-04 4 0.2975978E-05 5 0.6852658E-06 6 0.1305257E-06 7 0.3740335E-07 8 0.4258857E-08 9 0.0000000E+00 v, j, mj = 0 2 -2 0 0.7710556E-15 1 0.6249336E-07 2 0.2259388E-05 3 0.5220333E-05 4 0.2248110E-05 5 0.2787915E-06 6 0.3530543E-07 7 0.1172743E-07 8 0.7904794E-09 9 0.0000000E+00 v, j, mj = 0 2 -1 0 0.2843892E-07 1 0.5661299E-05 2 0.6581446E-04 3 0.5119794E-04 4 0.8936517E-05 5 0.3571933E-06 6 0.5357260E-07 7 0.6874114E-08 8 0.1362419E-07 9 0.0000000E+00 v, j, mj = 0 2 0 0 0.4106163E-14 1 0.1225842E-03 2 0.3421232E-03 3 0.8877195E-04 4 0.8426862E-05 5 0.6305018E-06 6 0.4171567E-07 7 0.9695643E-08 8 0.2191446E-08 9 0.0000000E+00 v, j, mj = 0 2 1 0 0.2948807E-16 1 0.5766494E-03 2 0.2846673E-03 3 0.9706788E-04 4 0.1845633E-04 5 0.6324233E-06 6 0.1102855E-06 7 0.1301095E-07 8 0.1620109E-08 9 0.0000000E+00 v, j, mj = 0 2 2 0 0.4716695E-04 1 0.9155259E-04 2 0.5634623E-04 3 0.9473108E-05 4 0.4532269E-05 5 0.1509407E-05 6 0.1137488E-06 7 0.1161095E-07 8 0.3464492E-08 9 0.0000000E+00 v, j, mj = 0 4 -4 0 0.5122109E-09 1 0.2906309E-09 2 0.2163674E-08 3 0.1014939E-07 4 0.5091975E-08 5 0.5328617E-08 6 0.2791754E-07 7 0.2508058E-07 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 -3 0 0.1556811E-16 1 0.7408616E-08 2 0.1894590E-06 3 0.2942795E-06 4 0.2159653E-06 5 0.3259099E-07 6 0.3999954E-07 7 0.1077241E-07 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 -2 0 0.2307875E-15 1 0.2683894E-06 2 0.3322268E-05 3 0.4878979E-05 4 0.6191377E-06 5 0.1496181E-06 6 0.6353818E-07 7 0.1186525E-07 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 -1 0 0.5395729E-09 1 0.6893363E-05 2 0.6406037E-04 3 0.9149620E-05 4 0.1786862E-05 5 0.1150881E-06 6 0.8986803E-07 7 0.4012389E-07 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 0 0 0.4468889E-14 1 0.5030702E-05 2 0.4340546E-04 3 0.2422925E-04 4 0.2125567E-05 5 0.1371672E-06 6 0.1437580E-07 7 0.1014370E-07 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 1 0 0.1424947E-15 1 0.4881386E-02 2 0.1467760E-02 3 0.7044863E-04 4 0.8946229E-05 5 0.1217966E-05 6 0.5432345E-07 7 0.2775019E-07 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 2 0 0.2331356E-02 1 0.3262215E-02 2 0.1884101E-02 3 0.3505817E-03 4 0.2060909E-04 5 0.3462140E-06 6 0.1595091E-07 7 0.5628009E-08 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 3 0 0.3153937E-16 1 0.2058081E-03 2 0.5986729E-03 3 0.3141597E-03 4 0.3324288E-04 5 0.1047809E-05 6 0.6807126E-07 7 0.9102559E-08 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 4 0 0.7251579E-15 1 0.2336261E-06 2 0.7263343E-04 3 0.1238251E-03 4 0.2940734E-04 5 0.8695809E-06 6 0.3189291E-07 7 0.1791462E-07 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 -6 0 0.8246473E-16 1 0.8134551E-10 2 0.5140075E-10 3 0.6880246E-10 4 0.4235186E-09 5 0.7564782E-09 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 -5 0 0.3624563E-18 1 0.1914980E-08 2 0.7515682E-09 3 0.2661585E-09 4 0.4365113E-09 5 0.2285832E-08 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 -4 0 0.2419101E-07 1 0.3775945E-07 2 0.8906681E-07 3 0.9090203E-08 4 0.5776804E-07 5 0.2232023E-07 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 -3 0 0.7666272E-17 1 0.3127314E-08 2 0.3719089E-07 3 0.5296982E-07 4 0.8190637E-08 5 0.3935929E-08 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 -2 0 0.3314083E-16 1 0.4217014E-05 2 0.1141167E-04 3 0.8717011E-06 4 0.1629181E-05 5 0.1250130E-06 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 -1 0 0.3539514E-07 1 0.1237965E-04 2 0.4694254E-05 3 0.1184343E-05 4 0.1473267E-06 5 0.4745652E-08 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 0 0 0.1228280E-16 1 0.4022258E-02 2 0.1105535E-02 3 0.3672101E-04 4 0.4521536E-05 5 0.1202408E-06 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 1 0 0.1335585E-16 1 0.1215533E-01 2 0.2904715E-02 3 0.1027086E-03 4 0.2147883E-05 5 0.2033621E-07 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 2 0 0.5034879E+00 1 0.3680094E+00 2 0.3714072E-01 3 0.1054444E-02 4 0.1547672E-04 5 0.3181853E-06 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 3 0 0.1581193E-16 1 0.2767577E-01 2 0.1023022E-01 3 0.4682813E-03 4 0.5374827E-05 5 0.4226113E-07 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 4 0 0.1434187E-16 1 0.2046797E-02 2 0.2259787E-02 3 0.2201983E-03 4 0.8603919E-05 5 0.2342249E-06 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 5 0 0.2630644E-06 1 0.1408496E-04 2 0.1038012E-03 3 0.2475975E-04 4 0.9268927E-06 5 0.2957489E-06 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 6 0 0.7290834E-16 1 0.6715971E-06 2 0.1954331E-05 3 0.1055266E-05 4 0.5627644E-06 5 0.2267912E-06 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 8 -8 0 0.1904800E-16 1 0.0000000E+00 2 0.0000000E+00 3 0.0000000E+00 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 8 -7 0 0.1050754E-14 1 0.0000000E+00 2 0.0000000E+00 3 0.0000000E+00 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 8 -6 0 0.9044056E-17 1 0.0000000E+00 2 0.0000000E+00 3 0.0000000E+00 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 8 -5 0 0.1571364E-18 1 0.0000000E+00 2 0.0000000E+00 3 0.0000000E+00 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 8 -4 0 0.4169430E-09 1 0.0000000E+00 2 0.0000000E+00 3 0.0000000E+00 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 8 -3 0 0.2220794E-18 1 0.0000000E+00 2 0.0000000E+00 3 0.0000000E+00 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 8 -2 0 0.1253684E-17 1 0.0000000E+00 2 0.0000000E+00 3 0.0000000E+00 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 8 -1 0 0.1078865E-09 1 0.0000000E+00 2 0.0000000E+00 3 0.0000000E+00 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 8 0 0 0.5570295E-17 1 0.0000000E+00 2 0.0000000E+00 3 0.0000000E+00 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 8 1 0 0.2539470E-18 1 0.0000000E+00 2 0.0000000E+00 3 0.0000000E+00 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 8 2 0 0.1040784E-06 1 0.0000000E+00 2 0.0000000E+00 3 0.0000000E+00 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 8 3 0 0.5038645E-18 1 0.0000000E+00 2 0.0000000E+00 3 0.0000000E+00 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 8 4 0 0.1288730E-16 1 0.0000000E+00 2 0.0000000E+00 3 0.0000000E+00 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 8 5 0 0.6628054E-09 1 0.0000000E+00 2 0.0000000E+00 3 0.0000000E+00 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 8 6 0 0.1205405E-17 1 0.0000000E+00 2 0.0000000E+00 3 0.0000000E+00 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 8 7 0 0.1391321E-17 1 0.0000000E+00 2 0.0000000E+00 3 0.0000000E+00 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 8 8 0 0.3095768E-10 1 0.0000000E+00 2 0.0000000E+00 3 0.0000000E+00 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 sum of the probabilities = 0.9911182 average vibrational energy (ev) = 0.000000 average rotational energy (ev) = 0.292012 average diffraction energy (ev) = 0.005289 the reaction probability = 0.8881812D-02 $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ total energy = -0.43272747D+01 trans energy = 0.26428571D+00 trans energy in z = 0.26428571D+00 total momentum = 0.84480953D+01 $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ ************************************ rotation-diffraction summed probabilities ************************************ v probability av edif av erot 0 0.1004334E+01 0.7006999E-02 0.2875631E+00 1 0.3668075E-07 0.1551143E-01 0.1346819E-01 ************************************ diffraction summed probabilities ************************************ v irot j m probability 0 31 0 0 0.1088437E-02 0 21 2 -2 0.5110505E-04 0 26 2 -1 0.6653682E-03 0 32 2 0 0.2024997E-02 0 37 2 1 0.2616266E-02 0 42 2 2 0.4621567E-03 0 13 4 -4 0.3620033E-06 0 17 4 -3 0.7873498E-05 0 22 4 -2 0.9118439E-04 0 27 4 -1 0.5056387E-03 0 33 4 0 0.6093764E-03 0 38 4 1 0.1721161E-01 0 43 4 2 0.1555390E-01 0 47 4 3 0.2700953E-02 0 51 4 4 0.7029284E-03 0 7 6 -6 0.2254213E-08 0 10 6 -5 0.1220837E-07 0 14 6 -4 0.2801373E-06 0 18 6 -3 0.3763106E-06 0 23 6 -2 0.4315617E-04 0 28 6 -1 0.6184757E-04 0 34 6 0 0.1049338E-01 0 39 6 1 0.3369780E-01 0 44 6 2 0.8194792E+00 0 48 6 3 0.8324989E-01 0 52 6 4 0.1212469E-01 0 55 6 5 0.8273334E-03 0 58 6 6 0.2309973E-04 0 3 8 -8 0.1472340E-11 0 5 8 -7 0.5515655E-11 0 8 8 -6 0.5976887E-10 0 11 8 -5 0.3850009E-09 0 15 8 -4 0.3640313E-07 0 19 8 -3 0.9295660E-09 0 24 8 -2 0.1336697E-06 0 29 8 -1 0.1108094E-06 0 35 8 0 0.1122071E-05 0 40 8 1 0.7234181E-06 0 45 8 2 0.3296424E-04 0 49 8 3 0.4043200E-05 0 53 8 4 0.8620070E-06 0 56 8 5 0.3904004E-07 0 59 8 6 0.5953534E-06 0 61 8 7 0.5815546E-08 0 63 8 8 0.4209553E-08 0 1 10 -10 0.0000000E+00 0 2 10 -9 0.0000000E+00 0 4 10 -8 0.0000000E+00 0 6 10 -7 0.0000000E+00 0 9 10 -6 0.0000000E+00 0 12 10 -5 0.0000000E+00 0 16 10 -4 0.0000000E+00 0 20 10 -3 0.0000000E+00 0 25 10 -2 0.0000000E+00 0 30 10 -1 0.0000000E+00 0 36 10 0 0.0000000E+00 0 41 10 1 0.0000000E+00 0 46 10 2 0.0000000E+00 0 50 10 3 0.0000000E+00 0 54 10 4 0.0000000E+00 0 57 10 5 0.0000000E+00 0 60 10 6 0.0000000E+00 0 62 10 7 0.0000000E+00 0 64 10 8 0.0000000E+00 0 65 10 9 0.0000000E+00 0 66 10 10 0.0000000E+00 1 31 0 0 0.2526711E-07 1 21 2 -2 0.1157070E-11 1 26 2 -1 0.1610395E-10 1 32 2 0 0.1153500E-09 1 37 2 1 0.3895985E-10 1 42 2 2 0.1124207E-07 1 13 4 -4 0.0000000E+00 1 17 4 -3 0.0000000E+00 1 22 4 -2 0.0000000E+00 1 27 4 -1 0.0000000E+00 1 33 4 0 0.0000000E+00 1 38 4 1 0.0000000E+00 1 43 4 2 0.0000000E+00 1 47 4 3 0.0000000E+00 1 51 4 4 0.0000000E+00 1 7 6 -6 0.0000000E+00 1 10 6 -5 0.0000000E+00 1 14 6 -4 0.0000000E+00 1 18 6 -3 0.0000000E+00 1 23 6 -2 0.0000000E+00 1 28 6 -1 0.0000000E+00 1 34 6 0 0.0000000E+00 1 39 6 1 0.0000000E+00 1 44 6 2 0.0000000E+00 1 48 6 3 0.0000000E+00 1 52 6 4 0.0000000E+00 1 55 6 5 0.0000000E+00 1 58 6 6 0.0000000E+00 1 3 8 -8 0.0000000E+00 1 5 8 -7 0.0000000E+00 1 8 8 -6 0.0000000E+00 1 11 8 -5 0.0000000E+00 1 15 8 -4 0.0000000E+00 1 19 8 -3 0.0000000E+00 1 24 8 -2 0.0000000E+00 1 29 8 -1 0.0000000E+00 1 35 8 0 0.0000000E+00 1 40 8 1 0.0000000E+00 1 45 8 2 0.0000000E+00 1 49 8 3 0.0000000E+00 1 53 8 4 0.0000000E+00 1 56 8 5 0.0000000E+00 1 59 8 6 0.0000000E+00 1 61 8 7 0.0000000E+00 1 63 8 8 0.0000000E+00 1 1 10 -10 0.0000000E+00 1 2 10 -9 0.0000000E+00 1 4 10 -8 0.0000000E+00 1 6 10 -7 0.0000000E+00 1 9 10 -6 0.0000000E+00 1 12 10 -5 0.0000000E+00 1 16 10 -4 0.0000000E+00 1 20 10 -3 0.0000000E+00 1 25 10 -2 0.0000000E+00 1 30 10 -1 0.0000000E+00 1 36 10 0 0.0000000E+00 1 41 10 1 0.0000000E+00 1 46 10 2 0.0000000E+00 1 50 10 3 0.0000000E+00 1 54 10 4 0.0000000E+00 1 57 10 5 0.0000000E+00 1 60 10 6 0.0000000E+00 1 62 10 7 0.0000000E+00 1 64 10 8 0.0000000E+00 1 65 10 9 0.0000000E+00 1 66 10 10 0.0000000E+00 ************************************ probabilities as function of diffraction order ************************************ v, j, mj = 0 0 0 0 0.1050313E-13 1 0.3006620E-03 2 0.6879290E-03 3 0.9380543E-04 4 0.5253006E-05 5 0.4827508E-06 6 0.2608548E-06 7 0.2933633E-07 8 0.1365389E-07 9 0.6472439E-09 v, j, mj = 0 2 -2 0 0.9525563E-14 1 0.3801250E-06 2 0.1474282E-04 3 0.2450311E-04 4 0.9670648E-05 5 0.1759454E-05 6 0.3979752E-07 7 0.5721652E-08 8 0.3329741E-08 9 0.4773908E-10 v, j, mj = 0 2 -1 0 0.3459563E-07 1 0.4421912E-04 2 0.3826871E-03 3 0.2095740E-03 4 0.2704898E-04 5 0.1691139E-05 6 0.8594324E-07 7 0.1812273E-07 8 0.9040258E-08 9 0.1584944E-09 v, j, mj = 0 2 0 0 0.4321505E-13 1 0.5356012E-03 2 0.1264720E-02 3 0.2067041E-03 4 0.1576589E-04 5 0.2063040E-05 6 0.1239053E-06 7 0.1089271E-07 8 0.6918310E-08 9 0.2821578E-09 v, j, mj = 0 2 1 0 0.1666038E-15 1 0.2033325E-02 2 0.4029804E-03 3 0.1398733E-03 4 0.3604290E-04 5 0.3986027E-05 6 0.4244254E-07 7 0.1399674E-07 8 0.2267350E-08 9 0.7783644E-10 v, j, mj = 0 2 2 0 0.1024872E-03 1 0.1191050E-03 2 0.1890075E-03 3 0.3869446E-04 4 0.6083924E-05 5 0.6121630E-05 6 0.6180324E-06 7 0.3221533E-07 8 0.6402045E-08 9 0.3168732E-09 v, j, mj = 0 4 -4 0 0.3483495E-08 1 0.1978734E-08 2 0.2741390E-07 3 0.1843810E-06 4 0.1095355E-06 5 0.1699225E-07 6 0.8754652E-08 7 0.6463308E-08 8 0.3000563E-08 9 0.0000000E+00 v, j, mj = 0 4 -3 0 0.3990026E-15 1 0.1114524E-07 2 0.2037947E-05 3 0.3975415E-05 4 0.1647823E-05 5 0.9047083E-07 6 0.6707625E-07 7 0.3885928E-07 8 0.4760251E-08 9 0.0000000E+00 v, j, mj = 0 4 -2 0 0.8840366E-14 1 0.2555610E-05 2 0.3611244E-04 3 0.4564386E-04 4 0.6477280E-05 5 0.3414047E-06 6 0.4687036E-07 7 0.5337581E-08 8 0.1583044E-08 9 0.0000000E+00 v, j, mj = 0 4 -1 0 0.4362958E-07 1 0.5194289E-04 2 0.3560577E-03 3 0.8978754E-04 4 0.7381137E-05 5 0.3506262E-06 6 0.3982852E-07 7 0.3375702E-07 8 0.1625238E-08 9 0.0000000E+00 v, j, mj = 0 4 0 0 0.9785690E-13 1 0.3105207E-05 2 0.4126582E-03 3 0.1787309E-03 4 0.1437760E-04 5 0.4688816E-06 6 0.2640966E-07 7 0.7966018E-08 8 0.1249882E-08 9 0.0000000E+00 v, j, mj = 0 4 1 0 0.1082103E-14 1 0.1344336E-01 2 0.3538077E-02 3 0.2007520E-03 4 0.2663619E-04 5 0.2739622E-05 6 0.2447718E-07 7 0.2075440E-07 8 0.1669538E-08 9 0.0000000E+00 v, j, mj = 0 4 2 0 0.5759475E-02 1 0.4692717E-02 2 0.3985525E-02 3 0.1020932E-02 4 0.9272963E-04 5 0.2462712E-05 6 0.5441994E-07 7 0.4219147E-08 8 0.7046363E-09 9 0.0000000E+00 v, j, mj = 0 4 3 0 0.5877969E-15 1 0.4301693E-03 2 0.1286975E-02 3 0.8510681E-03 4 0.1262348E-03 5 0.6438976E-05 6 0.4066845E-07 7 0.2516510E-07 8 0.1790724E-08 9 0.0000000E+00 v, j, mj = 0 4 4 0 0.1183666E-13 1 0.1113228E-04 2 0.9898127E-04 3 0.3969857E-03 4 0.1821580E-03 5 0.1354611E-04 6 0.1213779E-06 7 0.2605649E-08 8 0.1051349E-08 9 0.0000000E+00 v, j, mj = 0 6 -6 0 0.3806345E-16 1 0.8938797E-10 2 0.1849355E-09 3 0.1535781E-09 4 0.2507275E-09 5 0.6912591E-09 6 0.8843253E-09 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 -5 0 0.5389864E-16 1 0.4037575E-09 2 0.4317382E-09 3 0.7251506E-09 4 0.8431408E-09 5 0.8792604E-08 6 0.1011982E-08 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 -4 0 0.7567851E-08 1 0.3075001E-07 2 0.1245241E-06 3 0.3804884E-07 4 0.6243213E-07 5 0.1190109E-07 6 0.4913318E-08 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 -3 0 0.4131700E-16 1 0.2741002E-08 2 0.1057141E-06 3 0.2215246E-06 4 0.3045624E-07 5 0.1523294E-07 6 0.6416983E-09 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 -2 0 0.9889539E-16 1 0.1091782E-04 2 0.2921525E-04 3 0.1461595E-05 4 0.1487030E-05 5 0.7076403E-07 6 0.3709867E-08 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 -1 0 0.4962243E-07 1 0.2836663E-04 2 0.2895328E-04 3 0.4273408E-05 4 0.1574568E-06 5 0.4110220E-07 6 0.6073423E-08 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 0 0 0.6232957E-14 1 0.7974110E-02 2 0.2405362E-02 3 0.1044270E-03 4 0.9264260E-05 5 0.6241203E-07 6 0.1491389E-06 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 1 0 0.1817562E-15 1 0.2740198E-01 2 0.6057536E-02 3 0.2276592E-03 4 0.1050905E-04 5 0.1012589E-06 6 0.1091698E-07 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 2 0 0.4302049E+00 1 0.3465212E+00 2 0.4021090E-01 3 0.2471908E-02 4 0.6982183E-04 5 0.4397020E-06 6 0.2465253E-07 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 3 0 0.1603508E-15 1 0.5541375E-01 2 0.2630736E-01 3 0.1501162E-02 4 0.2738750E-04 5 0.2285962E-06 6 0.7306636E-08 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 4 0 0.3717215E-14 1 0.2441950E-02 2 0.8003223E-02 3 0.1620504E-02 4 0.5877986E-04 5 0.1917004E-06 6 0.4100793E-07 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 5 0 0.3526794E-06 1 0.3467530E-04 2 0.4922714E-03 3 0.2826925E-03 4 0.1662844E-04 5 0.6834847E-06 6 0.2959790E-07 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 6 0 0.6460026E-15 1 0.4688758E-06 2 0.8540226E-05 3 0.1282093E-04 4 0.1066435E-05 5 0.1164536E-06 6 0.8680511E-07 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 8 -8 0 0.9873467E-17 1 0.4049545E-12 2 0.9549960E-12 3 0.1123801E-12 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 8 -7 0 0.7051311E-13 1 0.5824606E-12 2 0.3849723E-11 3 0.1012958E-11 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 8 -6 0 0.1789607E-16 1 0.1952602E-10 2 0.3480292E-10 3 0.5439907E-11 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 8 -5 0 0.2092949E-17 1 0.1693287E-09 2 0.1618242E-09 3 0.5384807E-10 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 8 -4 0 0.8220072E-08 1 0.1321913E-07 2 0.1455595E-07 3 0.4079715E-09 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 8 -3 0 0.3037781E-18 1 0.1157361E-09 2 0.7249405E-09 3 0.8888934E-10 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 8 -2 0 0.1869810E-16 1 0.1234850E-06 2 0.9984668E-08 3 0.1999521E-09 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 8 -1 0 0.9306748E-08 1 0.3774454E-07 2 0.5570019E-07 3 0.8057939E-08 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 8 0 0 0.2582168E-17 1 0.1040377E-05 2 0.7363614E-07 3 0.8057248E-08 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 8 1 0 0.2440489E-16 1 0.2184597E-06 2 0.4774221E-06 3 0.2753632E-07 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 8 2 0 0.2001468E-04 1 0.1239674E-04 2 0.5472028E-06 3 0.5616473E-08 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 8 3 0 0.3049673E-16 1 0.2966495E-05 2 0.1038381E-05 3 0.3832349E-07 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 8 4 0 0.1802022E-16 1 0.5186489E-06 2 0.3287649E-06 3 0.1459317E-07 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 8 5 0 0.1068678E-08 1 0.1265810E-07 2 0.1512258E-07 3 0.1019068E-07 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 8 6 0 0.3041300E-16 1 0.5171703E-06 2 0.7761088E-07 3 0.5723034E-09 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 8 7 0 0.3405631E-18 1 0.3558761E-08 2 0.1389197E-08 3 0.8675869E-09 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 8 8 0 0.1967740E-08 1 0.7400597E-09 2 0.1289744E-08 3 0.2120097E-09 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 1 0 0 0 0.2394618E-16 1 0.6694259E-08 2 0.1857285E-07 3 0.0000000E+00 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 1 2 -2 0 0.1500402E-17 1 0.1157069E-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 = 1 2 -1 0 0.1411195E-10 1 0.1992001E-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 = 1 2 0 0 0.9810320E-17 1 0.1153500E-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 = 1 2 1 0 0.4493428E-18 1 0.3895985E-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 = 1 2 2 0 0.1077893E-07 1 0.4631390E-09 2 0.0000000E+00 3 0.0000000E+00 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 sum of the probabilities = 1.0043339 average vibrational energy (ev) = 0.000000 average rotational energy (ev) = 0.287563 average diffraction energy (ev) = 0.007007 the reaction probability = -0.4333928D-02 $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ total energy = -0.42701318D+01 trans energy = 0.32142857D+00 trans energy in z = 0.32142857D+00 total momentum = 0.93167448D+01 $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ ************************************ rotation-diffraction summed probabilities ************************************ v probability av edif av erot 0 0.9970531E+00 0.9104568E-02 0.2801792E+00 1 0.5029182E-06 0.1648154E-01 0.4061400E-01 ************************************ diffraction summed probabilities ************************************ v irot j m probability 0 31 0 0 0.3223096E-02 0 21 2 -2 0.1400331E-03 0 26 2 -1 0.2068806E-02 0 32 2 0 0.4825919E-02 0 37 2 1 0.6301327E-02 0 42 2 2 0.8034201E-03 0 13 4 -4 0.4507557E-05 0 17 4 -3 0.6150995E-04 0 22 4 -2 0.5759495E-03 0 27 4 -1 0.2406708E-02 0 33 4 0 0.2724810E-02 0 38 4 1 0.3207303E-01 0 43 4 2 0.2451302E-01 0 47 4 3 0.4417534E-02 0 51 4 4 0.1225039E-02 0 7 6 -6 0.7421587E-08 0 10 6 -5 0.3235699E-07 0 14 6 -4 0.5230632E-06 0 18 6 -3 0.2530455E-05 0 23 6 -2 0.1265091E-03 0 28 6 -1 0.2247804E-03 0 34 6 0 0.1934625E-01 0 39 6 1 0.6077898E-01 0 44 6 2 0.6535266E+00 0 48 6 3 0.1396474E+00 0 52 6 4 0.3257952E-01 0 55 6 5 0.4745004E-02 0 58 6 6 0.2847403E-03 0 3 8 -8 0.1587839E-10 0 5 8 -7 0.5827243E-10 0 8 8 -6 0.8763079E-09 0 11 8 -5 0.1133589E-08 0 15 8 -4 0.8763398E-07 0 19 8 -3 0.1408523E-07 0 24 8 -2 0.1457211E-06 0 29 8 -1 0.1379286E-06 0 35 8 0 0.3992198E-05 0 40 8 1 0.1586807E-04 0 45 8 2 0.3340364E-03 0 49 8 3 0.6596051E-04 0 53 8 4 0.4350909E-05 0 56 8 5 0.1580469E-06 0 59 8 6 0.6794224E-06 0 61 8 7 0.2771398E-07 0 63 8 8 0.3990303E-07 0 1 10 -10 0.0000000E+00 0 2 10 -9 0.0000000E+00 0 4 10 -8 0.0000000E+00 0 6 10 -7 0.0000000E+00 0 9 10 -6 0.0000000E+00 0 12 10 -5 0.0000000E+00 0 16 10 -4 0.0000000E+00 0 20 10 -3 0.0000000E+00 0 25 10 -2 0.0000000E+00 0 30 10 -1 0.0000000E+00 0 36 10 0 0.0000000E+00 0 41 10 1 0.0000000E+00 0 46 10 2 0.0000000E+00 0 50 10 3 0.0000000E+00 0 54 10 4 0.0000000E+00 0 57 10 5 0.0000000E+00 0 60 10 6 0.0000000E+00 0 62 10 7 0.0000000E+00 0 64 10 8 0.0000000E+00 0 65 10 9 0.0000000E+00 0 66 10 10 0.0000000E+00 1 31 0 0 0.3101848E-07 1 21 2 -2 0.2786235E-08 1 26 2 -1 0.2924983E-08 1 32 2 0 0.9505807E-07 1 37 2 1 0.1355806E-06 1 42 2 2 0.2355498E-06 1 13 4 -4 0.0000000E+00 1 17 4 -3 0.0000000E+00 1 22 4 -2 0.0000000E+00 1 27 4 -1 0.0000000E+00 1 33 4 0 0.0000000E+00 1 38 4 1 0.0000000E+00 1 43 4 2 0.0000000E+00 1 47 4 3 0.0000000E+00 1 51 4 4 0.0000000E+00 1 7 6 -6 0.0000000E+00 1 10 6 -5 0.0000000E+00 1 14 6 -4 0.0000000E+00 1 18 6 -3 0.0000000E+00 1 23 6 -2 0.0000000E+00 1 28 6 -1 0.0000000E+00 1 34 6 0 0.0000000E+00 1 39 6 1 0.0000000E+00 1 44 6 2 0.0000000E+00 1 48 6 3 0.0000000E+00 1 52 6 4 0.0000000E+00 1 55 6 5 0.0000000E+00 1 58 6 6 0.0000000E+00 1 3 8 -8 0.0000000E+00 1 5 8 -7 0.0000000E+00 1 8 8 -6 0.0000000E+00 1 11 8 -5 0.0000000E+00 1 15 8 -4 0.0000000E+00 1 19 8 -3 0.0000000E+00 1 24 8 -2 0.0000000E+00 1 29 8 -1 0.0000000E+00 1 35 8 0 0.0000000E+00 1 40 8 1 0.0000000E+00 1 45 8 2 0.0000000E+00 1 49 8 3 0.0000000E+00 1 53 8 4 0.0000000E+00 1 56 8 5 0.0000000E+00 1 59 8 6 0.0000000E+00 1 61 8 7 0.0000000E+00 1 63 8 8 0.0000000E+00 1 1 10 -10 0.0000000E+00 1 2 10 -9 0.0000000E+00 1 4 10 -8 0.0000000E+00 1 6 10 -7 0.0000000E+00 1 9 10 -6 0.0000000E+00 1 12 10 -5 0.0000000E+00 1 16 10 -4 0.0000000E+00 1 20 10 -3 0.0000000E+00 1 25 10 -2 0.0000000E+00 1 30 10 -1 0.0000000E+00 1 36 10 0 0.0000000E+00 1 41 10 1 0.0000000E+00 1 46 10 2 0.0000000E+00 1 50 10 3 0.0000000E+00 1 54 10 4 0.0000000E+00 1 57 10 5 0.0000000E+00 1 60 10 6 0.0000000E+00 1 62 10 7 0.0000000E+00 1 64 10 8 0.0000000E+00 1 65 10 9 0.0000000E+00 1 66 10 10 0.0000000E+00 ************************************ probabilities as function of diffraction order ************************************ v, j, mj = 0 0 0 0 0.1491377E-12 1 0.1052527E-02 2 0.2032605E-02 3 0.1256403E-03 4 0.1088985E-04 5 0.7923724E-06 6 0.5404488E-06 7 0.9080120E-07 8 0.9137231E-08 9 0.1011539E-08 v, j, mj = 0 2 -2 0 0.5112548E-13 1 0.1480446E-05 2 0.6300878E-04 3 0.5382835E-04 4 0.1622700E-04 5 0.5034840E-05 6 0.4413560E-06 7 0.8034548E-08 8 0.2787074E-08 9 0.1486488E-08 v, j, mj = 0 2 -1 0 0.9377858E-07 1 0.2189336E-03 2 0.1395329E-02 3 0.4078454E-03 4 0.4240222E-04 5 0.3947535E-05 6 0.2189510E-06 7 0.2430623E-07 8 0.7640601E-08 9 0.3223201E-08 v, j, mj = 0 2 0 0 0.2026489E-12 1 0.1584159E-02 2 0.3060367E-02 3 0.1667614E-03 4 0.1185265E-04 5 0.2417310E-05 6 0.3368743E-06 7 0.1777952E-07 8 0.4022062E-08 9 0.2440423E-08 v, j, mj = 0 2 1 0 0.5900978E-14 1 0.5831678E-02 2 0.3359610E-03 3 0.8648050E-04 4 0.3492225E-04 5 0.1165670E-04 6 0.6117979E-06 7 0.1108502E-07 8 0.5407468E-08 9 0.6069079E-09 v, j, mj = 0 2 2 0 0.2323217E-03 1 0.6383017E-04 2 0.4083917E-03 3 0.7821439E-04 4 0.5028875E-05 5 0.1284470E-04 6 0.2673378E-05 7 0.1093541E-06 8 0.5191675E-08 9 0.6205303E-09 v, j, mj = 0 4 -4 0 0.4448795E-08 1 0.6254038E-08 2 0.2868546E-06 3 0.2201949E-05 4 0.1695724E-05 5 0.2528607E-06 6 0.4431494E-07 7 0.1062403E-07 8 0.4526035E-08 9 0.0000000E+00 v, j, mj = 0 4 -3 0 0.6469034E-14 1 0.7329462E-07 2 0.1568946E-04 3 0.3353685E-04 4 0.1154144E-04 5 0.5511094E-06 6 0.7597925E-07 7 0.2834690E-07 8 0.1346531E-07 9 0.0000000E+00 v, j, mj = 0 4 -2 0 0.1217429E-12 1 0.1426214E-04 2 0.2627043E-03 3 0.2670618E-03 4 0.3039675E-04 5 0.1454893E-05 6 0.5540582E-07 7 0.1099856E-07 8 0.3226226E-08 9 0.0000000E+00 v, j, mj = 0 4 -1 0 0.2611499E-06 1 0.2383967E-03 2 0.1642132E-02 3 0.4896949E-03 4 0.3442418E-04 5 0.1675744E-05 6 0.9678286E-07 7 0.2278479E-07 8 0.3994936E-08 9 0.0000000E+00 v, j, mj = 0 4 0 0 0.9896684E-12 1 0.1209044E-04 2 0.2032746E-02 3 0.6377913E-03 4 0.4019094E-04 5 0.1922249E-05 6 0.5570346E-07 7 0.1130925E-07 8 0.2843746E-08 9 0.0000000E+00 v, j, mj = 0 4 1 0 0.2767746E-14 1 0.2724122E-01 2 0.4336664E-02 3 0.3927544E-03 4 0.9522781E-04 5 0.7059532E-05 6 0.9377062E-07 7 0.8185433E-08 8 0.3035125E-08 9 0.0000000E+00 v, j, mj = 0 4 2 0 0.1206328E-01 1 0.3938617E-02 2 0.6206863E-02 3 0.2082080E-02 4 0.2144961E-03 5 0.7436343E-05 6 0.2462565E-06 7 0.7183038E-08 8 0.3490378E-08 9 0.0000000E+00 v, j, mj = 0 4 3 0 0.4575064E-14 1 0.8970064E-03 2 0.1801472E-02 3 0.1429293E-02 4 0.2669710E-03 5 0.2234363E-04 6 0.4240079E-06 7 0.1791155E-07 8 0.5970979E-08 9 0.0000000E+00 v, j, mj = 0 4 4 0 0.1086408E-12 1 0.6849958E-04 2 0.7185079E-04 3 0.6094746E-03 4 0.4124161E-03 5 0.6092216E-04 6 0.1850836E-05 7 0.2230502E-07 8 0.2400692E-08 9 0.0000000E+00 v, j, mj = 0 6 -6 0 0.9309354E-16 1 0.6853266E-09 2 0.6742149E-09 3 0.5319617E-09 4 0.2756705E-09 5 0.9172428E-09 6 0.3125848E-08 7 0.1211323E-08 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 -5 0 0.8172092E-15 1 0.7615457E-08 2 0.2395469E-08 3 0.6534938E-08 4 0.2893190E-08 5 0.8948904E-08 6 0.3247335E-08 7 0.7216950E-09 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 -4 0 0.4764077E-07 1 0.7821443E-08 2 0.1833838E-06 3 0.1911107E-06 4 0.7585048E-07 5 0.8959569E-08 6 0.8161766E-08 7 0.1346581E-09 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 -3 0 0.3959447E-15 1 0.6782710E-07 2 0.5856727E-06 3 0.1663170E-05 4 0.1843209E-06 5 0.2666515E-07 6 0.2615709E-08 7 0.1833365E-09 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 -2 0 0.3520670E-14 1 0.2852559E-04 2 0.9311459E-04 3 0.4043341E-05 4 0.7672857E-06 5 0.4561355E-07 6 0.1168556E-07 7 0.1034746E-08 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 -1 0 0.8409717E-07 1 0.6967677E-04 2 0.1437656E-03 3 0.1107970E-04 4 0.1166641E-06 5 0.5056059E-07 6 0.6275088E-08 7 0.6402007E-09 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 0 0 0.2069602E-12 1 0.1516967E-01 2 0.4045126E-02 3 0.1115246E-03 4 0.1959940E-04 5 0.2247166E-06 6 0.1029124E-06 7 0.1074812E-08 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 1 0 0.2430156E-14 1 0.5296398E-01 2 0.7340030E-02 3 0.4288047E-03 4 0.4563678E-04 5 0.5118083E-06 6 0.1549885E-07 7 0.1807998E-08 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 2 0 0.3626567E+00 1 0.2578665E+00 2 0.2828882E-01 3 0.4534538E-02 4 0.1780685E-03 5 0.1930076E-05 6 0.6122868E-07 7 0.7405605E-09 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 3 0 0.2077929E-14 1 0.9249234E-01 2 0.4463419E-01 3 0.2423050E-02 4 0.9626712E-04 5 0.1565002E-05 6 0.3615108E-07 7 0.6630625E-09 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 4 0 0.9385140E-13 1 0.3514289E-02 2 0.2216133E-01 3 0.6544466E-02 4 0.3558928E-03 5 0.3508142E-05 6 0.3211389E-07 7 0.6882899E-09 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 5 0 0.3031003E-06 1 0.1452894E-03 2 0.2170481E-02 3 0.2180513E-02 4 0.2440254E-03 5 0.4280470E-05 6 0.1086837E-06 7 0.2745836E-08 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 6 0 0.1983903E-13 1 0.1891518E-06 2 0.7124770E-04 3 0.1761827E-03 4 0.3605901E-04 5 0.9267363E-06 6 0.1327982E-06 7 0.2191381E-08 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 8 -8 0 0.5135844E-16 1 0.3090728E-11 2 0.4409236E-11 3 0.4056548E-11 4 0.4321825E-11 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 8 -7 0 0.7235983E-12 1 0.4008699E-11 2 0.6593286E-11 3 0.3554813E-10 4 0.1139872E-10 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 8 -6 0 0.9784756E-16 1 0.5112542E-09 2 0.2528815E-09 3 0.8883490E-10 4 0.2333719E-10 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 8 -5 0 0.6453852E-18 1 0.5941394E-10 2 0.7959178E-09 3 0.2279355E-09 4 0.5032160E-10 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 8 -4 0 0.2039239E-07 1 0.3602738E-07 2 0.2958316E-07 3 0.1202654E-08 4 0.4283919E-09 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 8 -3 0 0.1581681E-17 1 0.6286765E-08 2 0.3618265E-08 3 0.3560410E-08 4 0.6197932E-09 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 8 -2 0 0.7458532E-17 1 0.8094319E-08 2 0.1250810E-06 3 0.9819615E-08 4 0.2726203E-08 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 8 -1 0 0.1225512E-07 1 0.2722888E-07 2 0.2389699E-07 3 0.6933758E-07 4 0.5210037E-08 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 8 0 0 0.4361417E-16 1 0.2713813E-05 2 0.8756277E-06 3 0.3847497E-06 4 0.1800751E-07 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 8 1 0 0.1628094E-17 1 0.9038472E-05 2 0.6442725E-05 3 0.3744081E-06 4 0.1246552E-07 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 8 2 0 0.1811902E-03 1 0.1449357E-03 2 0.7189434E-05 3 0.6925375E-06 4 0.2856953E-07 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 8 3 0 0.3724101E-17 1 0.5776454E-04 2 0.8029315E-05 3 0.1136700E-06 4 0.5298742E-07 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 8 4 0 0.2203981E-16 1 0.1998076E-05 2 0.2083414E-05 3 0.2618392E-06 4 0.7579313E-08 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 8 5 0 0.4558113E-08 1 0.2430381E-07 2 0.7491309E-07 3 0.4148763E-07 4 0.1278425E-07 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 8 6 0 0.2444196E-16 1 0.1865830E-07 2 0.6420367E-06 3 0.1281516E-07 4 0.5912262E-08 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 8 7 0 0.1937547E-17 1 0.6932658E-08 2 0.1087246E-07 3 0.8417753E-08 4 0.1491111E-08 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 8 8 0 0.1235637E-08 1 0.8364257E-09 2 0.3172727E-07 3 0.3841349E-08 4 0.2262342E-08 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 1 0 0 0 0.4346751E-16 1 0.1936938E-08 2 0.9490440E-08 3 0.1764521E-07 4 0.1945895E-08 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 1 2 -2 0 0.1996562E-16 1 0.2525950E-09 2 0.2024939E-08 3 0.5087014E-09 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 1 2 -1 0 0.4471266E-09 1 0.3355655E-09 2 0.1856521E-08 3 0.2857703E-09 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 1 2 0 0 0.5050741E-17 1 0.7705840E-07 2 0.1723045E-07 3 0.7692197E-09 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 1 2 1 0 0.2101154E-17 1 0.7600936E-08 2 0.1259803E-06 3 0.1999388E-08 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 1 2 2 0 0.8144359E-07 1 0.1404785E-06 2 0.9486292E-08 3 0.4141436E-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 = 0.9970536 average vibrational energy (ev) = 0.000000 average rotational energy (ev) = 0.280179 average diffraction energy (ev) = 0.009105 the reaction probability = 0.2946367D-02 $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ total energy = -0.42129889D+01 trans energy = 0.37857143D+00 trans energy in z = 0.37857143D+00 total momentum = 0.10111041D+02 $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ ************************************ rotation-diffraction summed probabilities ************************************ v probability av edif av erot 0 0.9979134E+00 0.1204402E-01 0.2707874E+00 1 0.1320383E-04 0.1041047E-01 0.4323362E-01 ************************************ diffraction summed probabilities ************************************ v irot j m probability 0 31 0 0 0.6654696E-02 0 21 2 -2 0.2569682E-03 0 26 2 -1 0.4428069E-02 0 32 2 0 0.8614340E-02 0 37 2 1 0.1321651E-01 0 42 2 2 0.1511714E-02 0 13 4 -4 0.3440781E-04 0 17 4 -3 0.3199178E-03 0 22 4 -2 0.2390586E-02 0 27 4 -1 0.7906472E-02 0 33 4 0 0.7425764E-02 0 38 4 1 0.4365466E-01 0 43 4 2 0.3290312E-01 0 47 4 3 0.6399025E-02 0 51 4 4 0.1731604E-02 0 7 6 -6 0.2378792E-07 0 10 6 -5 0.1641420E-06 0 14 6 -4 0.2615877E-05 0 18 6 -3 0.2325261E-04 0 23 6 -2 0.4005992E-03 0 28 6 -1 0.7980379E-03 0 34 6 0 0.3185420E-01 0 39 6 1 0.8809057E-01 0 44 6 2 0.4736137E+00 0 48 6 3 0.1750085E+00 0 52 6 4 0.6696696E-01 0 55 6 5 0.1838874E-01 0 58 6 6 0.2816164E-02 0 3 8 -8 0.1439542E-09 0 5 8 -7 0.2030462E-09 0 8 8 -6 0.1333931E-08 0 11 8 -5 0.3753109E-08 0 15 8 -4 0.4838709E-07 0 19 8 -3 0.5085885E-07 0 24 8 -2 0.5091616E-06 0 29 8 -1 0.2647442E-05 0 35 8 0 0.4306988E-04 0 40 8 1 0.1254208E-03 0 45 8 2 0.1787695E-02 0 49 8 3 0.4954408E-03 0 53 8 4 0.4443480E-04 0 56 8 5 0.1099429E-05 0 59 8 6 0.1154523E-05 0 61 8 7 0.3448768E-06 0 63 8 8 0.1024768E-06 0 1 10 -10 0.0000000E+00 0 2 10 -9 0.0000000E+00 0 4 10 -8 0.0000000E+00 0 6 10 -7 0.0000000E+00 0 9 10 -6 0.0000000E+00 0 12 10 -5 0.0000000E+00 0 16 10 -4 0.0000000E+00 0 20 10 -3 0.0000000E+00 0 25 10 -2 0.0000000E+00 0 30 10 -1 0.0000000E+00 0 36 10 0 0.0000000E+00 0 41 10 1 0.0000000E+00 0 46 10 2 0.0000000E+00 0 50 10 3 0.0000000E+00 0 54 10 4 0.0000000E+00 0 57 10 5 0.0000000E+00 0 60 10 6 0.0000000E+00 0 62 10 7 0.0000000E+00 0 64 10 8 0.0000000E+00 0 65 10 9 0.0000000E+00 0 66 10 10 0.0000000E+00 1 31 0 0 0.5885954E-06 1 21 2 -2 0.6922127E-08 1 26 2 -1 0.2731130E-07 1 32 2 0 0.1727387E-06 1 37 2 1 0.1523293E-05 1 42 2 2 0.1063551E-04 1 13 4 -4 0.1373794E-09 1 17 4 -3 0.3342597E-10 1 22 4 -2 0.1745783E-08 1 27 4 -1 0.5924281E-08 1 33 4 0 0.2462695E-08 1 38 4 1 0.9297840E-08 1 43 4 2 0.2034515E-06 1 47 4 3 0.2273277E-07 1 51 4 4 0.3667727E-08 1 7 6 -6 0.0000000E+00 1 10 6 -5 0.0000000E+00 1 14 6 -4 0.0000000E+00 1 18 6 -3 0.0000000E+00 1 23 6 -2 0.0000000E+00 1 28 6 -1 0.0000000E+00 1 34 6 0 0.0000000E+00 1 39 6 1 0.0000000E+00 1 44 6 2 0.0000000E+00 1 48 6 3 0.0000000E+00 1 52 6 4 0.0000000E+00 1 55 6 5 0.0000000E+00 1 58 6 6 0.0000000E+00 1 3 8 -8 0.0000000E+00 1 5 8 -7 0.0000000E+00 1 8 8 -6 0.0000000E+00 1 11 8 -5 0.0000000E+00 1 15 8 -4 0.0000000E+00 1 19 8 -3 0.0000000E+00 1 24 8 -2 0.0000000E+00 1 29 8 -1 0.0000000E+00 1 35 8 0 0.0000000E+00 1 40 8 1 0.0000000E+00 1 45 8 2 0.0000000E+00 1 49 8 3 0.0000000E+00 1 53 8 4 0.0000000E+00 1 56 8 5 0.0000000E+00 1 59 8 6 0.0000000E+00 1 61 8 7 0.0000000E+00 1 63 8 8 0.0000000E+00 1 1 10 -10 0.0000000E+00 1 2 10 -9 0.0000000E+00 1 4 10 -8 0.0000000E+00 1 6 10 -7 0.0000000E+00 1 9 10 -6 0.0000000E+00 1 12 10 -5 0.0000000E+00 1 16 10 -4 0.0000000E+00 1 20 10 -3 0.0000000E+00 1 25 10 -2 0.0000000E+00 1 30 10 -1 0.0000000E+00 1 36 10 0 0.0000000E+00 1 41 10 1 0.0000000E+00 1 46 10 2 0.0000000E+00 1 50 10 3 0.0000000E+00 1 54 10 4 0.0000000E+00 1 57 10 5 0.0000000E+00 1 60 10 6 0.0000000E+00 1 62 10 7 0.0000000E+00 1 64 10 8 0.0000000E+00 1 65 10 9 0.0000000E+00 1 66 10 10 0.0000000E+00 ************************************ probabilities as function of diffraction order ************************************ v, j, mj = 0 0 0 0 0.9406057E-12 1 0.2481677E-02 2 0.4103835E-02 3 0.4443633E-04 4 0.1935690E-04 5 0.3885489E-05 6 0.1293271E-05 7 0.1994165E-06 8 0.1095443E-07 9 0.1553975E-08 v, j, mj = 0 2 -2 0 0.1211416E-12 1 0.1355517E-05 2 0.1745345E-03 3 0.5402481E-04 4 0.1627291E-04 5 0.9184700E-05 6 0.1492513E-05 7 0.9626725E-07 8 0.3776680E-08 9 0.3119558E-08 v, j, mj = 0 2 -1 0 0.4183194E-06 1 0.7324254E-03 2 0.3349494E-02 3 0.2777764E-03 4 0.6144830E-04 5 0.5930489E-05 6 0.5251363E-06 7 0.3995205E-07 8 0.7409487E-08 9 0.3428813E-08 v, j, mj = 0 2 0 0 0.5948881E-12 1 0.3042489E-02 2 0.5514630E-02 3 0.3825603E-04 4 0.1501687E-04 5 0.2744836E-05 6 0.1106018E-05 7 0.9030035E-07 8 0.2748006E-08 9 0.4785278E-08 v, j, mj = 0 2 1 0 0.5267041E-13 1 0.1260631E-01 2 0.3864352E-03 3 0.1492854E-03 4 0.4071866E-04 5 0.2963114E-04 6 0.4015060E-05 7 0.1035624E-06 8 0.9409788E-08 9 0.9954249E-09 v, j, mj = 0 2 2 0 0.5357021E-03 1 0.6599368E-04 2 0.7743673E-03 3 0.9096514E-04 4 0.1351343E-04 5 0.2280121E-04 6 0.7899480E-05 7 0.4573739E-06 8 0.1213095E-07 9 0.2575288E-08 v, j, mj = 0 4 -4 0 0.1673993E-06 1 0.3180255E-07 2 0.2045234E-05 3 0.1726994E-04 4 0.1218687E-04 5 0.2494124E-05 6 0.1843227E-06 7 0.1604338E-07 8 0.9356213E-08 9 0.2725395E-08 v, j, mj = 0 4 -3 0 0.3981940E-13 1 0.7361233E-06 2 0.9546553E-04 3 0.1786564E-03 4 0.4304975E-04 5 0.1918232E-05 6 0.6823602E-07 7 0.1584087E-07 8 0.6559707E-08 9 0.1119990E-08 v, j, mj = 0 4 -2 0 0.1010987E-11 1 0.6936205E-04 2 0.1315425E-02 3 0.9466373E-03 4 0.5612976E-04 5 0.2839792E-05 6 0.1736160E-06 7 0.1550397E-07 8 0.2189043E-08 9 0.4551858E-09 v, j, mj = 0 4 -1 0 0.7976871E-06 1 0.7823938E-03 2 0.5572155E-02 3 0.1487033E-02 4 0.6064860E-04 5 0.3222112E-05 6 0.2019529E-06 7 0.1178574E-07 8 0.5259646E-08 9 0.3004218E-08 v, j, mj = 0 4 0 0 0.5048618E-11 1 0.2249953E-03 2 0.5893781E-02 3 0.1238476E-02 4 0.6360193E-04 5 0.4789457E-05 6 0.1076790E-06 7 0.8241438E-08 8 0.3609987E-08 9 0.4870256E-09 v, j, mj = 0 4 1 0 0.9157546E-14 1 0.4028526E-01 2 0.1982032E-02 3 0.1139383E-02 4 0.2308372E-03 5 0.1660936E-04 6 0.5128068E-06 7 0.2145451E-07 8 0.4702500E-08 9 0.3877546E-09 v, j, mj = 0 4 2 0 0.1924923E-01 1 0.1432138E-02 2 0.8813451E-02 3 0.3156365E-02 4 0.2444422E-03 5 0.7243909E-05 6 0.2313647E-06 7 0.1325834E-07 8 0.2658314E-08 9 0.4978538E-09 v, j, mj = 0 4 3 0 0.1755232E-13 1 0.2338267E-02 2 0.1836897E-02 3 0.1621090E-02 4 0.5182586E-03 5 0.8073885E-04 6 0.3729729E-05 7 0.3826199E-07 8 0.5545371E-08 9 0.2669573E-09 v, j, mj = 0 4 4 0 0.7334389E-12 1 0.2979734E-03 2 0.2832651E-03 3 0.6208457E-03 4 0.4254122E-03 5 0.9802894E-04 6 0.5952707E-05 7 0.1203634E-06 8 0.4812811E-08 9 0.4442119E-09 v, j, mj = 0 6 -6 0 0.7968519E-15 1 0.5867681E-08 2 0.5055486E-08 3 0.3148925E-08 4 0.1710392E-08 5 0.8290295E-09 6 0.4561142E-08 7 0.2615265E-08 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 -5 0 0.4092786E-14 1 0.3850190E-07 2 0.3952676E-07 3 0.4503607E-07 4 0.1839595E-07 5 0.1267667E-07 6 0.5954618E-08 7 0.4050015E-08 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 -4 0 0.1345666E-06 1 0.1757244E-07 2 0.6439739E-06 3 0.1390510E-05 4 0.3873071E-06 5 0.3386223E-07 6 0.6925831E-08 7 0.1159139E-08 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 -3 0 0.1011130E-15 1 0.5353929E-06 2 0.5714113E-05 3 0.1507090E-04 4 0.1793351E-05 5 0.1302582E-06 6 0.7945693E-08 7 0.6440460E-09 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 -2 0 0.7734018E-13 1 0.7101873E-04 2 0.2948152E-03 3 0.3269955E-04 4 0.1884714E-05 5 0.1469975E-06 6 0.2901396E-07 7 0.4943534E-08 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 -1 0 0.1718668E-06 1 0.1714286E-03 2 0.5665835E-03 3 0.5439065E-04 4 0.5267245E-05 5 0.1784918E-06 6 0.1428124E-07 7 0.3290127E-08 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 0 0 0.2846686E-11 1 0.2691546E-01 2 0.4818157E-02 3 0.7002898E-04 4 0.4968549E-04 5 0.8190324E-06 6 0.4002391E-07 7 0.1201015E-07 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 1 0 0.1068408E-13 1 0.8266161E-01 2 0.3875053E-02 3 0.1423525E-02 4 0.1283574E-03 5 0.1977400E-05 6 0.3028738E-07 7 0.1760449E-07 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 2 0 0.2974348E+00 1 0.1460073E+00 2 0.2324057E-01 3 0.6704449E-02 4 0.2235779E-03 5 0.2898816E-05 6 0.1114236E-06 7 0.1326208E-07 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 3 0 0.1429536E-13 1 0.1247374E+00 2 0.4784769E-01 3 0.2047210E-02 4 0.3613179E-03 5 0.1474231E-04 6 0.1392956E-06 7 0.6643773E-08 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 4 0 0.1065016E-11 1 0.8183437E-02 2 0.4377005E-01 3 0.1395942E-01 4 0.1032549E-02 5 0.2134850E-04 6 0.1500551E-06 7 0.3748562E-08 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 5 0 0.2066201E-06 1 0.5312899E-03 2 0.6979392E-02 3 0.9072586E-02 4 0.1744267E-02 5 0.6053167E-04 6 0.4502258E-06 7 0.1093416E-07 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 6 0 0.3006886E-12 1 0.5404053E-05 2 0.5139101E-03 3 0.1626279E-02 4 0.6334444E-03 5 0.3688543E-04 6 0.2261399E-06 7 0.1498228E-07 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 8 -8 0 0.2766004E-16 1 0.3714438E-10 2 0.4328483E-10 3 0.2056460E-10 4 0.3036715E-10 5 0.1259323E-10 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 8 -7 0 0.2172685E-11 1 0.2125149E-10 2 0.1736121E-10 3 0.9834130E-10 4 0.4419829E-10 5 0.1972124E-10 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 8 -6 0 0.1986608E-16 1 0.4351450E-09 2 0.3255174E-09 3 0.4110177E-09 4 0.1320282E-09 5 0.3022228E-10 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 8 -5 0 0.7417204E-16 1 0.3351259E-09 2 0.2567840E-08 3 0.5054587E-09 4 0.2769129E-09 5 0.6777234E-10 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 8 -4 0 0.6267391E-08 1 0.1857915E-07 2 0.1691146E-07 3 0.5118967E-08 4 0.1359503E-08 5 0.1506203E-09 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 8 -3 0 0.9000339E-16 1 0.1042920E-07 2 0.2824990E-07 3 0.5120220E-08 4 0.5875521E-08 5 0.1183998E-08 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 8 -2 0 0.1557606E-17 1 0.1744322E-06 2 0.2836644E-06 3 0.3297631E-07 4 0.1754606E-07 5 0.5426433E-09 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 8 -1 0 0.1945753E-07 1 0.1146703E-05 2 0.1263221E-05 3 0.1281142E-06 4 0.8775874E-07 5 0.2187463E-08 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 8 0 0 0.2446817E-14 1 0.2629466E-04 2 0.1603719E-04 3 0.5243616E-06 4 0.2090454E-06 5 0.4631129E-08 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 8 1 0 0.1657280E-16 1 0.8423705E-04 2 0.4024923E-04 3 0.7109657E-06 4 0.2212644E-06 5 0.2252378E-08 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 8 2 0 0.9497890E-03 1 0.7777600E-03 2 0.5891215E-04 3 0.1140557E-05 4 0.8745913E-07 5 0.6156323E-08 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 8 3 0 0.5915647E-16 1 0.4246073E-03 2 0.6989657E-04 3 0.7177940E-06 4 0.1992152E-06 5 0.1985240E-07 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 8 4 0 0.3277089E-14 1 0.2809754E-04 2 0.1547732E-04 3 0.6855951E-06 4 0.1677810E-06 5 0.6571027E-08 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 8 5 0 0.1235312E-07 1 0.1445737E-06 2 0.5622464E-06 3 0.2963931E-06 4 0.7026487E-07 5 0.1359821E-07 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 8 6 0 0.4069583E-15 1 0.8082389E-06 2 0.2402359E-06 3 0.6521550E-07 4 0.3825642E-07 5 0.2576345E-08 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 8 7 0 0.4874294E-16 1 0.1438990E-06 2 0.7922013E-07 3 0.9680019E-07 4 0.2393952E-07 5 0.1017925E-08 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 8 8 0 0.1133907E-07 1 0.3508712E-08 2 0.3029157E-07 3 0.1829174E-07 4 0.3144688E-07 5 0.7598835E-08 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 1 0 0 0 0.1441395E-14 1 0.1062418E-06 2 0.3772164E-06 3 0.9083275E-07 4 0.1367087E-07 5 0.6335677E-09 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 1 2 -2 0 0.2095441E-16 1 0.1612070E-09 2 0.1396564E-08 3 0.3592556E-08 4 0.1771800E-08 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 1 2 -1 0 0.1416571E-08 1 0.7040822E-08 2 0.8112311E-08 3 0.9751079E-08 4 0.9905136E-09 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 1 2 0 0 0.3101116E-16 1 0.1032087E-06 2 0.3952867E-07 3 0.2368566E-07 4 0.6315730E-08 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 1 2 1 0 0.2747802E-16 1 0.1100970E-05 2 0.3808177E-06 3 0.3453460E-07 4 0.6970609E-08 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 1 2 2 0 0.2792842E-05 1 0.6509848E-05 2 0.1281153E-05 3 0.4787150E-07 4 0.3796646E-08 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 1 4 -4 0 0.6458719E-10 1 0.6849972E-10 2 0.4292498E-11 3 0.0000000E+00 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 1 4 -3 0 0.3050248E-17 1 0.2904575E-10 2 0.4380217E-11 3 0.0000000E+00 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 1 4 -2 0 0.1977757E-17 1 0.1697806E-08 2 0.4797766E-10 3 0.0000000E+00 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 1 4 -1 0 0.4420160E-09 1 0.5365512E-08 2 0.1167533E-09 3 0.0000000E+00 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 1 4 0 0 0.5036825E-17 1 0.2180018E-08 2 0.2826770E-09 3 0.0000000E+00 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 1 4 1 0 0.6911764E-18 1 0.8476853E-08 2 0.8209864E-09 3 0.0000000E+00 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 1 4 2 0 0.1209419E-06 1 0.7774760E-07 2 0.4762064E-08 3 0.0000000E+00 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 1 4 3 0 0.9023437E-17 1 0.2223058E-07 2 0.5021919E-09 3 0.0000000E+00 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 1 4 4 0 0.2545151E-16 1 0.3568391E-08 2 0.9933630E-10 3 0.0000000E+00 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 sum of the probabilities = 0.9979266 average vibrational energy (ev) = 0.000007 average rotational energy (ev) = 0.270784 average diffraction energy (ev) = 0.012044 the reaction probability = 0.2073382D-02 $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ total energy = -0.41558461D+01 trans energy = 0.43571429D+00 trans energy in z = 0.43571429D+00 total momentum = 0.10847330D+02 $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ ************************************ rotation-diffraction summed probabilities ************************************ v probability av edif av erot 0 0.1000486E+01 0.1673713E-01 0.2612807E+00 1 0.8840110E-03 0.1097297E-01 0.4264436E-01 ************************************ diffraction summed probabilities ************************************ v irot j m probability 0 31 0 0 0.1016072E-01 0 21 2 -2 0.4725746E-03 0 26 2 -1 0.7250406E-02 0 32 2 0 0.1298657E-01 0 37 2 1 0.2235495E-01 0 42 2 2 0.3081931E-02 0 13 4 -4 0.1552370E-03 0 17 4 -3 0.1176943E-02 0 22 4 -2 0.6888304E-02 0 27 4 -1 0.1844424E-01 0 33 4 0 0.1363769E-01 0 38 4 1 0.4678542E-01 0 43 4 2 0.3785425E-01 0 47 4 3 0.9080705E-02 0 51 4 4 0.3237280E-02 0 7 6 -6 0.7508311E-07 0 10 6 -5 0.8682868E-06 0 14 6 -4 0.2127241E-04 0 18 6 -3 0.1653720E-03 0 23 6 -2 0.1264226E-02 0 28 6 -1 0.2538651E-02 0 34 6 0 0.4599943E-01 0 39 6 1 0.1045240E+00 0 44 6 2 0.3174029E+00 0 48 6 3 0.1668593E+00 0 52 6 4 0.1011779E+00 0 55 6 5 0.4392723E-01 0 58 6 6 0.1417293E-01 0 3 8 -8 0.7537987E-09 0 5 8 -7 0.8467287E-09 0 8 8 -6 0.5196945E-08 0 11 8 -5 0.6712010E-08 0 15 8 -4 0.7866923E-07 0 19 8 -3 0.2168493E-06 0 24 8 -2 0.2288986E-05 0 29 8 -1 0.2357523E-04 0 35 8 0 0.3243974E-03 0 40 8 1 0.6327319E-03 0 45 8 2 0.5348458E-02 0 49 8 3 0.2238159E-02 0 53 8 4 0.2704969E-03 0 56 8 5 0.2027711E-04 0 59 8 6 0.2889391E-05 0 61 8 7 0.5383601E-06 0 63 8 8 0.4091872E-06 0 1 10 -10 0.0000000E+00 0 2 10 -9 0.0000000E+00 0 4 10 -8 0.0000000E+00 0 6 10 -7 0.0000000E+00 0 9 10 -6 0.0000000E+00 0 12 10 -5 0.0000000E+00 0 16 10 -4 0.0000000E+00 0 20 10 -3 0.0000000E+00 0 25 10 -2 0.0000000E+00 0 30 10 -1 0.0000000E+00 0 36 10 0 0.0000000E+00 0 41 10 1 0.0000000E+00 0 46 10 2 0.0000000E+00 0 50 10 3 0.0000000E+00 0 54 10 4 0.0000000E+00 0 57 10 5 0.0000000E+00 0 60 10 6 0.0000000E+00 0 62 10 7 0.0000000E+00 0 64 10 8 0.0000000E+00 0 65 10 9 0.0000000E+00 0 66 10 10 0.0000000E+00 1 31 0 0 0.2877903E-04 1 21 2 -2 0.3772867E-07 1 26 2 -1 0.9721372E-06 1 32 2 0 0.5257029E-05 1 37 2 1 0.5877167E-04 1 42 2 2 0.7833524E-03 1 13 4 -4 0.8489077E-09 1 17 4 -3 0.6564905E-09 1 22 4 -2 0.3975065E-08 1 27 4 -1 0.1707490E-07 1 33 4 0 0.3127194E-07 1 38 4 1 0.8176452E-06 1 43 4 2 0.5751259E-05 1 47 4 3 0.1735001E-06 1 51 4 4 0.4472480E-07 1 7 6 -6 0.0000000E+00 1 10 6 -5 0.0000000E+00 1 14 6 -4 0.0000000E+00 1 18 6 -3 0.0000000E+00 1 23 6 -2 0.0000000E+00 1 28 6 -1 0.0000000E+00 1 34 6 0 0.0000000E+00 1 39 6 1 0.0000000E+00 1 44 6 2 0.0000000E+00 1 48 6 3 0.0000000E+00 1 52 6 4 0.0000000E+00 1 55 6 5 0.0000000E+00 1 58 6 6 0.0000000E+00 1 3 8 -8 0.0000000E+00 1 5 8 -7 0.0000000E+00 1 8 8 -6 0.0000000E+00 1 11 8 -5 0.0000000E+00 1 15 8 -4 0.0000000E+00 1 19 8 -3 0.0000000E+00 1 24 8 -2 0.0000000E+00 1 29 8 -1 0.0000000E+00 1 35 8 0 0.0000000E+00 1 40 8 1 0.0000000E+00 1 45 8 2 0.0000000E+00 1 49 8 3 0.0000000E+00 1 53 8 4 0.0000000E+00 1 56 8 5 0.0000000E+00 1 59 8 6 0.0000000E+00 1 61 8 7 0.0000000E+00 1 63 8 8 0.0000000E+00 1 1 10 -10 0.0000000E+00 1 2 10 -9 0.0000000E+00 1 4 10 -8 0.0000000E+00 1 6 10 -7 0.0000000E+00 1 9 10 -6 0.0000000E+00 1 12 10 -5 0.0000000E+00 1 16 10 -4 0.0000000E+00 1 20 10 -3 0.0000000E+00 1 25 10 -2 0.0000000E+00 1 30 10 -1 0.0000000E+00 1 36 10 0 0.0000000E+00 1 41 10 1 0.0000000E+00 1 46 10 2 0.0000000E+00 1 50 10 3 0.0000000E+00 1 54 10 4 0.0000000E+00 1 57 10 5 0.0000000E+00 1 60 10 6 0.0000000E+00 1 62 10 7 0.0000000E+00 1 64 10 8 0.0000000E+00 1 65 10 9 0.0000000E+00 1 66 10 10 0.0000000E+00 ************************************ probabilities as function of diffraction order ************************************ v, j, mj = 0 0 0 0 0.3397973E-11 1 0.3774501E-02 2 0.5833572E-02 3 0.4748615E-03 4 0.4948068E-04 5 0.1994395E-04 6 0.7361448E-05 7 0.9569965E-06 8 0.3847716E-07 9 0.2022307E-08 v, j, mj = 0 2 -2 0 0.2585193E-12 1 0.1340379E-04 2 0.3501745E-03 3 0.4866164E-04 4 0.3877022E-04 5 0.1564365E-04 6 0.5285624E-05 7 0.6150999E-06 8 0.1874844E-07 9 0.1335685E-08 v, j, mj = 0 2 -1 0 0.1326696E-05 1 0.1589698E-02 2 0.5275010E-02 3 0.2330240E-03 4 0.1407671E-03 5 0.8654370E-05 6 0.1747068E-05 7 0.1628810E-06 8 0.1335420E-07 9 0.1903260E-08 v, j, mj = 0 2 0 0 0.1513031E-11 1 0.3439004E-02 2 0.8757809E-02 3 0.7455923E-03 4 0.3484881E-04 5 0.6260393E-05 6 0.2557748E-05 7 0.4749015E-06 8 0.1414067E-07 9 0.3600849E-08 v, j, mj = 0 2 1 0 0.2327183E-12 1 0.2026917E-01 2 0.1224398E-02 3 0.6269251E-03 4 0.1432414E-03 5 0.7380953E-04 6 0.1643111E-04 7 0.9550176E-06 8 0.1924997E-07 9 0.3006910E-08 v, j, mj = 0 2 2 0 0.1049534E-02 1 0.2423884E-03 2 0.1517106E-02 3 0.1050725E-03 4 0.6510344E-04 5 0.6986791E-04 6 0.2962753E-04 7 0.3174536E-05 8 0.5006492E-07 9 0.6648566E-08 v, j, mj = 0 4 -4 0 0.1007975E-05 1 0.4308531E-06 2 0.9244237E-05 3 0.8940795E-04 4 0.4336556E-04 5 0.1054396E-04 6 0.1184123E-05 7 0.4658176E-07 8 0.4135892E-08 9 0.1576599E-08 v, j, mj = 0 4 -3 0 0.1768134E-12 1 0.5876910E-05 2 0.4365556E-03 3 0.6533979E-03 4 0.7786853E-04 5 0.3118569E-05 6 0.1001912E-06 7 0.1593704E-07 8 0.5894550E-08 9 0.3037477E-08 v, j, mj = 0 4 -2 0 0.5835878E-11 1 0.2225186E-03 2 0.4547579E-02 3 0.2084244E-02 4 0.3037773E-04 5 0.3253801E-05 6 0.3049489E-06 7 0.2023719E-07 8 0.5495234E-08 9 0.5300242E-09 v, j, mj = 0 4 -1 0 0.2104749E-05 1 0.2037148E-02 2 0.1351671E-01 3 0.2858480E-02 4 0.2595728E-04 5 0.3517789E-05 6 0.2862326E-06 7 0.2310939E-07 8 0.5928579E-08 9 0.6486602E-08 v, j, mj = 0 4 0 0 0.1443711E-10 1 0.1125165E-02 2 0.1066148E-01 3 0.1768111E-02 4 0.7108926E-04 5 0.1152134E-04 6 0.3083867E-06 7 0.1008704E-07 8 0.3290924E-08 9 0.9856659E-09 v, j, mj = 0 4 1 0 0.3592041E-13 1 0.4228984E-01 2 0.3085777E-03 3 0.3799438E-02 4 0.3497441E-03 5 0.3517044E-04 6 0.2539733E-05 7 0.1025047E-06 8 0.4807933E-08 9 0.1109895E-08 v, j, mj = 0 4 2 0 0.2153017E-01 1 0.9145631E-04 2 0.1218622E-01 3 0.3891994E-02 4 0.1380661E-03 5 0.1472124E-04 6 0.1555665E-05 7 0.5309397E-07 8 0.2880087E-08 9 0.6737513E-09 v, j, mj = 0 4 3 0 0.4896665E-13 1 0.4875320E-02 2 0.1880455E-02 3 0.1195660E-02 4 0.8511063E-03 5 0.2562940E-03 6 0.2147846E-04 7 0.3807464E-06 8 0.1010258E-07 9 0.1230040E-08 v, j, mj = 0 4 4 0 0.3356756E-11 1 0.8493196E-03 2 0.1363126E-02 3 0.5386298E-03 4 0.3397486E-03 5 0.1279493E-03 6 0.1791021E-04 7 0.5841168E-06 8 0.1055560E-07 9 0.1743797E-08 v, j, mj = 0 6 -6 0 0.1684469E-13 1 0.1962854E-07 2 0.4961761E-08 3 0.2720643E-07 4 0.1185856E-07 5 0.3551335E-08 6 0.3857656E-08 7 0.2842497E-08 8 0.1176305E-08 9 0.0000000E+00 v, j, mj = 0 6 -5 0 0.1348921E-13 1 0.4641116E-07 2 0.1535111E-06 3 0.3932810E-06 4 0.2253543E-06 5 0.3828546E-07 6 0.7055537E-08 7 0.3823712E-08 8 0.5645611E-09 9 0.0000000E+00 v, j, mj = 0 6 -4 0 0.2022351E-06 1 0.8655033E-07 2 0.4650537E-05 3 0.1251114E-04 4 0.3566899E-05 5 0.2431015E-06 6 0.9532018E-08 7 0.1789958E-08 8 0.6224677E-09 9 0.0000000E+00 v, j, mj = 0 6 -3 0 0.4099957E-14 1 0.2857257E-05 2 0.4856999E-04 3 0.1036753E-03 4 0.9933441E-05 5 0.3196498E-06 6 0.1330553E-07 7 0.2243245E-08 8 0.8258433E-09 9 0.0000000E+00 v, j, mj = 0 6 -2 0 0.6583502E-12 1 0.1608537E-03 2 0.8476180E-03 3 0.2421571E-03 4 0.1311869E-04 5 0.4442855E-06 6 0.2679462E-07 7 0.7044673E-08 8 0.4485939E-09 9 0.0000000E+00 v, j, mj = 0 6 -1 0 0.3355485E-06 1 0.3880906E-03 2 0.1788986E-02 3 0.3316628E-03 4 0.2890224E-04 5 0.6540545E-06 6 0.1476567E-07 7 0.3280476E-08 8 0.1272263E-08 9 0.0000000E+00 v, j, mj = 0 6 0 0 0.2038234E-10 1 0.4168589E-01 2 0.3624835E-02 3 0.5743057E-03 4 0.1126455E-03 5 0.1699161E-05 6 0.5053278E-07 7 0.7927279E-08 8 0.1074248E-08 9 0.0000000E+00 v, j, mj = 0 6 1 0 0.4445074E-13 1 0.9847413E-01 2 0.2037385E-02 3 0.3830475E-02 4 0.1783805E-03 5 0.3510585E-05 6 0.7337705E-07 7 0.1127472E-07 8 0.2988778E-08 9 0.0000000E+00 v, j, mj = 0 6 2 0 0.2050660E+00 1 0.6386817E-01 2 0.4262511E-01 3 0.5664228E-02 4 0.1675379E-03 5 0.1161543E-04 6 0.1500827E-06 7 0.2256719E-07 8 0.7185544E-09 9 0.0000000E+00 v, j, mj = 0 6 3 0 0.8737478E-13 1 0.1304183E+00 2 0.3129253E-01 3 0.3979639E-02 4 0.1108369E-02 5 0.5946536E-04 6 0.9202942E-06 7 0.6875276E-08 8 0.1577321E-08 9 0.0000000E+00 v, j, mj = 0 6 4 0 0.7359837E-11 1 0.2005623E-01 2 0.6412427E-01 3 0.1554666E-01 4 0.1380700E-02 5 0.6896216E-04 6 0.1064444E-05 7 0.1081889E-07 8 0.1145701E-08 9 0.0000000E+00 v, j, mj = 0 6 5 0 0.7006511E-06 1 0.1844516E-02 2 0.1736993E-01 3 0.1921731E-01 4 0.5115071E-02 5 0.3745981E-03 6 0.5075502E-05 7 0.3154188E-07 8 0.1382522E-08 9 0.0000000E+00 v, j, mj = 0 6 6 0 0.2272531E-11 1 0.2961438E-04 2 0.2164192E-02 3 0.7111493E-02 4 0.4327564E-02 5 0.5292173E-03 6 0.1079919E-04 7 0.4362091E-07 8 0.1867046E-08 9 0.0000000E+00 v, j, mj = 0 8 -8 0 0.1800200E-16 1 0.1282077E-09 2 0.1141461E-09 3 0.2022335E-09 4 0.1408125E-09 5 0.1526214E-09 6 0.1577761E-10 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 8 -7 0 0.1561432E-10 1 0.1233437E-09 2 0.1269661E-09 3 0.2349869E-09 4 0.1949755E-09 5 0.1353204E-09 6 0.1552175E-10 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 8 -6 0 0.1978831E-15 1 0.1007572E-08 2 0.2052980E-08 3 0.1683911E-08 4 0.2697633E-09 5 0.1778186E-09 6 0.4899075E-11 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 8 -5 0 0.4416142E-15 1 0.4364642E-09 2 0.2208138E-08 3 0.2812588E-08 4 0.8023229E-09 5 0.4056970E-09 6 0.4679995E-10 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 8 -4 0 0.1763465E-07 1 0.2101298E-07 2 0.2741556E-07 3 0.7660920E-08 4 0.3525237E-08 5 0.1397723E-08 6 0.2215515E-10 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 8 -3 0 0.6694130E-15 1 0.2040253E-07 2 0.1156998E-06 3 0.5630628E-07 4 0.1314123E-07 5 0.1119478E-07 6 0.1046521E-09 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 8 -2 0 0.2346316E-15 1 0.7445579E-07 2 0.1734876E-05 3 0.4440602E-06 4 0.2757985E-07 5 0.7735203E-08 6 0.2786807E-09 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 8 -1 0 0.4842972E-07 1 0.8699257E-05 2 0.1334671E-04 3 0.1348168E-05 4 0.8755149E-07 5 0.4465449E-07 6 0.4546776E-09 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 8 0 0 0.6571163E-13 1 0.2042627E-03 2 0.1179495E-03 3 0.2078762E-05 4 0.8929932E-07 5 0.1616733E-07 6 0.9214990E-09 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 8 1 0 0.3760101E-16 1 0.4646639E-03 2 0.1651573E-03 3 0.2630129E-05 4 0.2599821E-06 5 0.2007696E-07 6 0.5415697E-09 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 8 2 0 0.3149705E-02 1 0.2005587E-02 2 0.1858968E-03 3 0.7208197E-05 4 0.4170451E-07 5 0.1864522E-07 6 0.5323635E-09 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 8 3 0 0.8912881E-15 1 0.1905537E-02 2 0.3300687E-03 3 0.2147797E-05 4 0.3359173E-06 5 0.6850935E-07 6 0.1213163E-08 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 8 4 0 0.7821139E-13 1 0.1539679E-03 2 0.1075126E-03 3 0.8833678E-05 4 0.1355979E-06 5 0.4640043E-07 6 0.7964785E-09 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 8 5 0 0.9817526E-07 1 0.1696501E-05 2 0.1394717E-04 3 0.4260570E-05 4 0.2224761E-06 5 0.5145117E-07 6 0.7655637E-09 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 8 6 0 0.1546911E-13 1 0.5733017E-06 2 0.1425769E-05 3 0.7298071E-06 4 0.1373463E-06 5 0.2243205E-07 6 0.7355543E-09 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 8 7 0 0.1809090E-14 1 0.2627851E-06 2 0.1382279E-06 3 0.7285395E-07 4 0.4875791E-07 5 0.1502516E-07 6 0.7101126E-09 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 8 8 0 0.5052820E-07 1 0.3190081E-07 2 0.1431088E-06 3 0.1369731E-06 4 0.2238341E-07 5 0.2343314E-07 6 0.8597278E-09 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 1 0 0 0 0.2883502E-13 1 0.7248225E-05 2 0.1822320E-04 3 0.3203747E-05 4 0.9782933E-07 5 0.6026842E-08 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 1 2 -2 0 0.5187899E-15 1 0.3942395E-08 2 0.1063058E-07 3 0.8684949E-08 4 0.1289187E-07 5 0.1578877E-08 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 1 2 -1 0 0.3603817E-08 1 0.2088615E-06 2 0.6272079E-06 3 0.1258638E-06 4 0.5686078E-08 5 0.9141561E-09 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 1 2 0 0 0.3732366E-14 1 0.1576952E-05 2 0.3100539E-05 3 0.5455714E-06 4 0.2007921E-07 5 0.1388692E-07 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 1 2 1 0 0.1239759E-15 1 0.3870107E-04 2 0.1902991E-04 3 0.1015386E-05 4 0.1921936E-07 5 0.6087488E-08 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 1 2 2 0 0.1774817E-03 1 0.4693890E-03 2 0.1299506E-03 3 0.6475830E-05 4 0.5340338E-07 5 0.1961804E-08 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 1 4 -4 0 0.4916098E-10 1 0.2475008E-09 2 0.3102038E-09 3 0.2420422E-09 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 1 4 -3 0 0.2023122E-17 1 0.2155103E-09 2 0.1486304E-09 3 0.2923498E-09 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 1 4 -2 0 0.2857278E-17 1 0.7135541E-09 2 0.1085712E-08 3 0.2175798E-08 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 1 4 -1 0 0.3442802E-09 1 0.4502118E-08 2 0.4912064E-08 3 0.7316442E-08 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 1 4 0 0 0.4064633E-16 1 0.2303398E-07 2 0.3792377E-08 3 0.4445581E-08 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 1 4 1 0 0.5087582E-17 1 0.6767246E-06 2 0.1190452E-06 3 0.2187536E-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 = 1 4 2 0 0.1449002E-05 1 0.3602586E-05 2 0.5965609E-06 3 0.1031100E-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 = 1 4 3 0 0.3724437E-16 1 0.8903466E-07 2 0.5128524E-07 3 0.3318022E-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 = 1 4 4 0 0.3867832E-17 1 0.2106791E-08 2 0.1740307E-07 3 0.2521493E-07 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 sum of the probabilities = 1.0013698 average vibrational energy (ev) = 0.000450 average rotational energy (ev) = 0.261088 average diffraction energy (ev) = 0.016732 the reaction probability = -0.1369777D-02 $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ total energy = -0.40987032D+01 trans energy = 0.49285714D+00 trans energy in z = 0.49285714D+00 total momentum = 0.11536724D+02 $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ ************************************ rotation-diffraction summed probabilities ************************************ v probability av edif av erot 0 0.9971885E+00 0.2364675E-01 0.2537065E+00 1 0.4232044E-02 0.1463856E-01 0.3976260E-01 ************************************ diffraction summed probabilities ************************************ v irot j m probability 0 31 0 0 0.1307835E-01 0 21 2 -2 0.8681541E-03 0 26 2 -1 0.1016392E-01 0 32 2 0 0.1798296E-01 0 37 2 1 0.2938275E-01 0 42 2 2 0.5334392E-02 0 13 4 -4 0.4762084E-03 0 17 4 -3 0.3125239E-02 0 22 4 -2 0.1471923E-01 0 27 4 -1 0.3181506E-01 0 33 4 0 0.1785311E-01 0 38 4 1 0.4433335E-01 0 43 4 2 0.3668706E-01 0 47 4 3 0.1216243E-01 0 51 4 4 0.6605518E-02 0 7 6 -6 0.9855064E-06 0 10 6 -5 0.8918696E-05 0 14 6 -4 0.1374263E-03 0 18 6 -3 0.8097344E-03 0 23 6 -2 0.3584885E-02 0 28 6 -1 0.6596434E-02 0 34 6 0 0.5691177E-01 0 39 6 1 0.1034521E+00 0 44 6 2 0.2064714E+00 0 48 6 3 0.1243224E+00 0 52 6 4 0.1152717E+00 0 55 6 5 0.7413006E-01 0 58 6 6 0.3958427E-01 0 3 8 -8 0.2311929E-08 0 5 8 -7 0.2948947E-08 0 8 8 -6 0.1365504E-07 0 11 8 -5 0.1938475E-07 0 15 8 -4 0.1943618E-06 0 19 8 -3 0.2000344E-05 0 24 8 -2 0.2192404E-04 0 29 8 -1 0.1244633E-03 0 35 8 0 0.1349574E-02 0 40 8 1 0.1984928E-02 0 45 8 2 0.1043730E-01 0 49 8 3 0.6091441E-02 0 53 8 4 0.1143402E-02 0 56 8 5 0.1382442E-03 0 59 8 6 0.2120888E-04 0 61 8 7 0.1631583E-05 0 63 8 8 0.1545365E-05 0 1 10 -10 0.9863792E-12 0 2 10 -9 0.4190328E-11 0 4 10 -8 0.3012421E-10 0 6 10 -7 0.1116916E-10 0 9 10 -6 0.7723184E-10 0 12 10 -5 0.1389207E-09 0 16 10 -4 0.1384785E-08 0 20 10 -3 0.2680967E-08 0 25 10 -2 0.3610750E-08 0 30 10 -1 0.1009397E-07 0 36 10 0 0.5783987E-07 0 41 10 1 0.9498455E-07 0 46 10 2 0.5255854E-06 0 50 10 3 0.5816333E-07 0 54 10 4 0.4263584E-07 0 57 10 5 0.1346345E-07 0 60 10 6 0.4393170E-08 0 62 10 7 0.6916276E-08 0 64 10 8 0.9288171E-08 0 65 10 9 0.1120761E-07 0 66 10 10 0.3474215E-08 1 31 0 0 0.4870542E-03 1 21 2 -2 0.1266038E-05 1 26 2 -1 0.2380390E-04 1 32 2 0 0.2868718E-03 1 37 2 1 0.1163476E-03 1 42 2 2 0.3254575E-02 1 13 4 -4 0.9941802E-08 1 17 4 -3 0.4676074E-08 1 22 4 -2 0.1657698E-07 1 27 4 -1 0.3507616E-06 1 33 4 0 0.5411946E-05 1 38 4 1 0.1464655E-04 1 43 4 2 0.3527335E-04 1 47 4 3 0.5491748E-05 1 51 4 4 0.9193813E-06 1 7 6 -6 0.3830307E-18 1 10 6 -5 0.2573745E-19 1 14 6 -4 0.6670929E-13 1 18 6 -3 0.1105930E-19 1 23 6 -2 0.5826133E-19 1 28 6 -1 0.9282904E-12 1 34 6 0 0.3612725E-18 1 39 6 1 0.1123486E-19 1 44 6 2 0.6071460E-10 1 48 6 3 0.3984153E-20 1 52 6 4 0.4728032E-19 1 55 6 5 0.3681316E-11 1 58 6 6 0.1737102E-18 1 3 8 -8 0.0000000E+00 1 5 8 -7 0.0000000E+00 1 8 8 -6 0.0000000E+00 1 11 8 -5 0.0000000E+00 1 15 8 -4 0.0000000E+00 1 19 8 -3 0.0000000E+00 1 24 8 -2 0.0000000E+00 1 29 8 -1 0.0000000E+00 1 35 8 0 0.0000000E+00 1 40 8 1 0.0000000E+00 1 45 8 2 0.0000000E+00 1 49 8 3 0.0000000E+00 1 53 8 4 0.0000000E+00 1 56 8 5 0.0000000E+00 1 59 8 6 0.0000000E+00 1 61 8 7 0.0000000E+00 1 63 8 8 0.0000000E+00 1 1 10 -10 0.0000000E+00 1 2 10 -9 0.0000000E+00 1 4 10 -8 0.0000000E+00 1 6 10 -7 0.0000000E+00 1 9 10 -6 0.0000000E+00 1 12 10 -5 0.0000000E+00 1 16 10 -4 0.0000000E+00 1 20 10 -3 0.0000000E+00 1 25 10 -2 0.0000000E+00 1 30 10 -1 0.0000000E+00 1 36 10 0 0.0000000E+00 1 41 10 1 0.0000000E+00 1 46 10 2 0.0000000E+00 1 50 10 3 0.0000000E+00 1 54 10 4 0.0000000E+00 1 57 10 5 0.0000000E+00 1 60 10 6 0.0000000E+00 1 62 10 7 0.0000000E+00 1 64 10 8 0.0000000E+00 1 65 10 9 0.0000000E+00 1 66 10 10 0.0000000E+00 ************************************ probabilities as function of diffraction order ************************************ v, j, mj = 0 0 0 0 0.6524554E-11 1 0.3138069E-02 2 0.7055490E-02 3 0.2420958E-02 4 0.2856093E-03 5 0.1251198E-03 6 0.4448685E-04 7 0.8165424E-05 8 0.4500990E-06 9 0.4862403E-08 v, j, mj = 0 2 -2 0 0.3863522E-12 1 0.4035720E-04 2 0.4461143E-03 3 0.2140966E-03 4 0.1152177E-03 5 0.3086430E-04 6 0.1815280E-04 7 0.3209096E-05 8 0.1399265E-06 9 0.2133600E-08 v, j, mj = 0 2 -1 0 0.1291564E-05 1 0.1821938E-02 2 0.5935296E-02 3 0.2064703E-02 4 0.2883141E-03 5 0.4182860E-04 6 0.9388464E-05 7 0.1112675E-05 8 0.4830029E-07 9 0.2006545E-08 v, j, mj = 0 2 0 0 0.1748549E-11 1 0.2143107E-02 2 0.1121706E-01 3 0.4371740E-02 4 0.2008807E-03 5 0.3626442E-04 6 0.1126481E-04 7 0.2517309E-05 8 0.1245124E-06 9 0.2500289E-08 v, j, mj = 0 2 1 0 0.4996679E-13 1 0.2318977E-01 2 0.3311185E-02 3 0.2016976E-02 4 0.5634691E-03 5 0.2324959E-03 6 0.6224152E-04 7 0.6480867E-05 8 0.1241736E-06 9 0.4846645E-08 v, j, mj = 0 2 2 0 0.1337028E-02 1 0.2895885E-03 2 0.3019415E-02 3 0.2067988E-03 4 0.1147003E-03 5 0.2204499E-03 6 0.1218498E-03 7 0.2361771E-04 8 0.9336380E-06 9 0.1037717E-07 v, j, mj = 0 4 -4 0 0.1753118E-05 1 0.2489491E-06 2 0.4757882E-04 3 0.3077328E-03 4 0.8291493E-04 5 0.2819897E-04 6 0.7223114E-05 7 0.5457695E-06 8 0.9525698E-08 9 0.2416552E-08 v, j, mj = 0 4 -3 0 0.8269929E-12 1 0.2285332E-04 2 0.1352394E-02 3 0.1693758E-02 4 0.4975040E-04 5 0.6051060E-05 6 0.4025544E-06 7 0.2004469E-07 8 0.7271664E-08 9 0.1540099E-08 v, j, mj = 0 4 -2 0 0.2535947E-10 1 0.4841689E-03 2 0.1094702E-01 3 0.3247509E-02 4 0.3591408E-04 5 0.3976563E-05 6 0.5462862E-06 7 0.9106129E-07 8 0.4924789E-08 9 0.1014625E-08 v, j, mj = 0 4 -1 0 0.5899119E-05 1 0.4304275E-02 2 0.2280763E-01 3 0.4632365E-02 4 0.6026228E-04 5 0.3668776E-05 6 0.8445783E-06 7 0.1100870E-06 8 0.1134956E-07 9 0.2860557E-08 v, j, mj = 0 4 0 0 0.3339389E-10 1 0.2799975E-02 2 0.1219271E-01 3 0.2766269E-02 4 0.6421482E-04 5 0.2847692E-04 6 0.1358562E-05 7 0.9872740E-07 8 0.9675262E-08 9 0.1327781E-08 v, j, mj = 0 4 1 0 0.3089213E-12 1 0.3031313E-01 2 0.4294718E-02 3 0.8982074E-02 4 0.6453968E-03 5 0.8696301E-04 6 0.1059489E-04 7 0.4715397E-06 8 0.4234662E-08 9 0.1355439E-08 v, j, mj = 0 4 2 0 0.1645588E-01 1 0.7743378E-03 2 0.1427278E-01 3 0.4476490E-02 4 0.5180613E-03 5 0.1623803E-03 6 0.2599690E-04 7 0.1110190E-05 8 0.1446994E-07 9 0.2726481E-08 v, j, mj = 0 4 3 0 0.1417103E-12 1 0.7020326E-02 2 0.2506402E-02 3 0.7244215E-03 4 0.1221289E-02 5 0.5936767E-03 6 0.9287729E-04 7 0.3403651E-05 8 0.3470266E-07 9 0.3286405E-08 v, j, mj = 0 4 4 0 0.7804701E-11 1 0.1724812E-02 2 0.3320655E-02 3 0.4689157E-03 4 0.5380199E-03 5 0.4145914E-03 6 0.1297997E-03 7 0.8594191E-05 8 0.1237271E-06 9 0.5839370E-08 v, j, mj = 0 6 -6 0 0.8943627E-13 1 0.2576830E-07 2 0.1893427E-06 3 0.2484627E-06 4 0.3567751E-06 5 0.1470625E-06 6 0.1162480E-07 7 0.3553123E-08 8 0.2917049E-08 9 0.0000000E+00 v, j, mj = 0 6 -5 0 0.4195867E-13 1 0.6961451E-06 2 0.8237070E-06 3 0.4343348E-05 4 0.2710542E-05 5 0.3131496E-06 6 0.2483958E-07 7 0.5660869E-08 8 0.1303876E-08 9 0.0000000E+00 v, j, mj = 0 6 -4 0 0.2221622E-05 1 0.8396334E-07 2 0.2994427E-04 3 0.8762483E-04 4 0.1689226E-04 5 0.6284511E-06 6 0.2550178E-07 7 0.4782693E-08 8 0.6566902E-09 9 0.0000000E+00 v, j, mj = 0 6 -3 0 0.4618815E-13 1 0.1294466E-04 2 0.3002112E-03 3 0.4706278E-03 4 0.2569679E-04 5 0.2445811E-06 6 0.7520163E-08 7 0.1164911E-08 8 0.7712220E-09 9 0.0000000E+00 v, j, mj = 0 6 -2 0 0.3058175E-11 1 0.3031568E-03 2 0.2094638E-02 3 0.1151871E-02 4 0.3483032E-04 5 0.3538017E-06 6 0.2311487E-07 7 0.9387509E-08 8 0.2109599E-08 9 0.0000000E+00 v, j, mj = 0 6 -1 0 0.5152009E-06 1 0.7692809E-03 2 0.4340393E-02 3 0.1425320E-02 4 0.6014771E-04 5 0.7421601E-06 6 0.2450504E-07 7 0.7584031E-08 8 0.2632499E-08 9 0.0000000E+00 v, j, mj = 0 6 0 0 0.8333914E-10 1 0.5162778E-01 2 0.2895060E-02 3 0.2262613E-02 4 0.1233284E-03 5 0.2837630E-05 6 0.1352880E-06 7 0.1216950E-07 8 0.1408174E-08 9 0.0000000E+00 v, j, mj = 0 6 1 0 0.1338642E-12 1 0.8210922E-01 2 0.1575245E-01 3 0.5482645E-02 4 0.9746139E-04 5 0.1007337E-04 6 0.2271161E-06 7 0.1456564E-07 8 0.2689305E-08 9 0.0000000E+00 v, j, mj = 0 6 2 0 0.1009110E+00 1 0.3156102E-01 2 0.7175920E-01 3 0.1584762E-02 4 0.5986506E-03 5 0.5474011E-04 6 0.1980304E-05 7 0.3416941E-07 8 0.1759157E-08 9 0.0000000E+00 v, j, mj = 0 6 3 0 0.4252542E-12 1 0.9759706E-01 2 0.1102274E-01 3 0.1348834E-01 4 0.2049698E-02 5 0.1591956E-03 6 0.5269519E-05 7 0.5162403E-07 8 0.3562301E-08 9 0.0000000E+00 v, j, mj = 0 6 4 0 0.3494161E-10 1 0.3790453E-01 2 0.6653102E-01 3 0.9055485E-02 4 0.1550667E-02 5 0.2225061E-03 6 0.7376718E-05 7 0.1072461E-06 8 0.4463025E-08 9 0.0000000E+00 v, j, mj = 0 6 5 0 0.4173765E-05 1 0.5588474E-02 2 0.3597395E-01 3 0.2564594E-01 4 0.6004559E-02 5 0.8838675E-03 6 0.2892474E-04 7 0.1677797E-06 8 0.3533023E-08 9 0.0000000E+00 v, j, mj = 0 6 6 0 0.1250798E-10 1 0.1330157E-03 2 0.7446923E-02 3 0.1739880E-01 4 0.1181317E-01 5 0.2666248E-02 6 0.1249668E-03 7 0.1151347E-05 8 0.6496429E-08 9 0.0000000E+00 v, j, mj = 0 8 -8 0 0.2374008E-15 1 0.2708692E-09 2 0.4366871E-09 3 0.4613362E-09 4 0.5177920E-09 5 0.3968152E-09 6 0.2284292E-09 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 8 -7 0 0.4898863E-10 1 0.8484558E-09 2 0.8342119E-09 3 0.4189344E-09 4 0.4544699E-09 5 0.2247722E-09 6 0.1191145E-09 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 8 -6 0 0.1091338E-14 1 0.4061804E-08 2 0.3361962E-08 3 0.4313632E-08 4 0.1314981E-08 5 0.4233915E-09 6 0.1792672E-09 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 8 -5 0 0.1535443E-14 1 0.5811119E-08 2 0.8942383E-08 3 0.2346402E-08 4 0.9072378E-09 5 0.5971484E-09 6 0.7804619E-09 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 8 -4 0 0.5283403E-07 1 0.2701423E-07 2 0.5611382E-07 3 0.4560921E-07 4 0.9181362E-08 5 0.3031195E-08 6 0.5779656E-09 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 8 -3 0 0.3354256E-14 1 0.1699682E-07 2 0.9034325E-06 3 0.9941456E-06 4 0.8140119E-07 5 0.3395112E-08 6 0.9730538E-09 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 8 -2 0 0.9688358E-14 1 0.2467232E-05 2 0.1492756E-04 3 0.4372217E-05 4 0.1179797E-06 5 0.3719899E-07 6 0.1853348E-08 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 8 -1 0 0.8701778E-07 1 0.4058502E-04 2 0.7480444E-04 3 0.8831649E-05 4 0.1186980E-06 5 0.3342684E-07 6 0.3100083E-08 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 8 0 0 0.6585275E-12 1 0.9219296E-03 2 0.4182729E-03 3 0.8934731E-05 4 0.3103130E-06 5 0.1193045E-06 6 0.7063597E-08 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 8 1 0 0.1485040E-15 1 0.1495191E-02 2 0.4683858E-03 3 0.2081653E-04 4 0.4958193E-06 5 0.2738232E-07 6 0.1162457E-07 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 8 2 0 0.7317225E-02 1 0.2636186E-02 2 0.4645013E-03 3 0.1887538E-04 4 0.3956452E-06 5 0.1146387E-06 6 0.4476450E-08 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 8 3 0 0.3852078E-14 1 0.5458219E-02 2 0.6148133E-03 3 0.1684743E-04 4 0.1458642E-05 5 0.6757713E-07 6 0.3471295E-07 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 8 4 0 0.7597065E-12 1 0.6299581E-03 2 0.4728933E-03 3 0.4018333E-04 4 0.2045602E-06 5 0.1491095E-06 6 0.1311216E-07 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 8 5 0 0.1129167E-06 1 0.1758887E-04 2 0.1009707E-03 3 0.1878219E-04 4 0.7376136E-06 5 0.3577550E-07 6 0.1610677E-07 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 8 6 0 0.1661608E-12 1 0.2208531E-05 2 0.9069378E-05 3 0.8544967E-05 4 0.1331942E-05 5 0.4358972E-07 6 0.1047329E-07 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 8 7 0 0.1276637E-13 1 0.3779970E-06 2 0.6413010E-06 3 0.4784472E-06 4 0.1015914E-06 5 0.1929360E-07 6 0.1295271E-07 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 8 8 0 0.1917180E-06 1 0.9712254E-07 2 0.6158064E-06 3 0.4603048E-06 4 0.1370986E-06 5 0.1963650E-07 6 0.2367798E-07 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 10 -10 0 0.1581581E-12 1 0.3995632E-12 2 0.4286579E-12 3 0.0000000E+00 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 10 -9 0 0.2687046E-16 1 0.1682489E-11 2 0.2507812E-11 3 0.0000000E+00 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 10 -8 0 0.1204874E-16 1 0.1884686E-10 2 0.1127734E-10 3 0.0000000E+00 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 10 -7 0 0.1605447E-11 1 0.7776659E-11 2 0.1787051E-11 3 0.0000000E+00 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 10 -6 0 0.6588024E-16 1 0.2240569E-10 2 0.5482608E-10 3 0.0000000E+00 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 10 -5 0 0.8221585E-17 1 0.4405799E-10 2 0.9486271E-10 3 0.0000000E+00 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 10 -4 0 0.4401310E-10 1 0.7628140E-09 2 0.5779578E-09 3 0.0000000E+00 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 10 -3 0 0.8822300E-17 1 0.9937772E-09 2 0.1687190E-08 3 0.0000000E+00 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 10 -2 0 0.8936661E-17 1 0.1302086E-08 2 0.2308663E-08 3 0.0000000E+00 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 10 -1 0 0.1105979E-08 1 0.5944088E-08 2 0.3043899E-08 3 0.0000000E+00 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 10 0 0 0.3278199E-16 1 0.2366300E-07 2 0.3417687E-07 3 0.0000000E+00 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 10 1 0 0.5084148E-17 1 0.3699417E-07 2 0.5799038E-07 3 0.0000000E+00 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 10 2 0 0.1144207E-06 1 0.2930365E-06 2 0.1181282E-06 3 0.0000000E+00 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 10 3 0 0.1065003E-16 1 0.2509036E-07 2 0.3307297E-07 3 0.0000000E+00 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 10 4 0 0.2965364E-16 1 0.2550327E-07 2 0.1713257E-07 3 0.0000000E+00 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 10 5 0 0.2841147E-08 1 0.3396464E-08 2 0.7225841E-08 3 0.0000000E+00 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 10 6 0 0.5207519E-16 1 0.2957773E-08 2 0.1435396E-08 3 0.0000000E+00 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 10 7 0 0.6014619E-17 1 0.1242405E-08 2 0.5673870E-08 3 0.0000000E+00 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 10 8 0 0.1448811E-08 1 0.3077139E-08 2 0.4762221E-08 3 0.0000000E+00 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 10 9 0 0.1460713E-16 1 0.6849272E-08 2 0.4358339E-08 3 0.0000000E+00 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 10 10 0 0.5210327E-16 1 0.2108335E-08 2 0.1365880E-08 3 0.0000000E+00 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 1 0 0 0 0.4101809E-12 1 0.1068653E-03 2 0.2636502E-03 3 0.1086042E-03 4 0.7836187E-05 5 0.9699719E-07 6 0.1335203E-08 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 1 2 -2 0 0.2380998E-13 1 0.7868015E-07 2 0.8184021E-06 3 0.3273616E-06 4 0.3327145E-07 5 0.8023935E-08 6 0.2991996E-09 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 1 2 -1 0 0.2487934E-08 1 0.3317896E-05 2 0.1644293E-04 3 0.3831251E-05 4 0.1996503E-06 5 0.9267549E-08 6 0.4093134E-09 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 1 2 0 0 0.8131734E-13 1 0.3544772E-04 2 0.1838120E-03 3 0.6440887E-04 4 0.3175141E-05 5 0.2773427E-07 6 0.3939826E-09 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 1 2 1 0 0.7781277E-15 1 0.8623886E-04 2 0.2824556E-04 3 0.1751757E-05 4 0.1023045E-06 5 0.8788740E-08 6 0.3552326E-09 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 1 2 2 0 0.7561929E-03 1 0.1906035E-02 2 0.5521372E-03 3 0.3932804E-04 4 0.8727248E-06 5 0.9052683E-08 6 0.2759301E-09 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 1 4 -4 0 0.2517406E-08 1 0.4224339E-08 2 0.1658566E-08 3 0.5284781E-09 4 0.1013013E-08 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 1 4 -3 0 0.1044165E-16 1 0.1420588E-08 2 0.8235384E-09 3 0.1515969E-08 4 0.9159777E-09 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 1 4 -2 0 0.4693497E-16 1 0.5483756E-08 2 0.4975369E-08 3 0.9609252E-09 4 0.5156934E-08 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 1 4 -1 0 0.1456492E-09 1 0.5082777E-07 2 0.2270947E-06 3 0.6443330E-07 4 0.8260202E-08 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 1 4 0 0 0.1721276E-14 1 0.1328493E-05 2 0.3485799E-05 3 0.5823072E-06 4 0.1534573E-07 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 1 4 1 0 0.8087158E-16 1 0.1064514E-04 2 0.3842021E-05 3 0.1411284E-06 4 0.1825180E-07 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 1 4 2 0 0.7083926E-05 1 0.2161387E-04 2 0.6269457E-05 3 0.2812760E-06 4 0.2482848E-07 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 1 4 3 0 0.2084745E-17 1 0.3690991E-05 2 0.1725558E-05 3 0.6678178E-07 4 0.8416364E-08 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 1 4 4 0 0.3309562E-14 1 0.3760763E-06 2 0.5006616E-06 3 0.3582730E-07 4 0.6816107E-08 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 sum of the probabilities = 1.0014205 average vibrational energy (ev) = 0.002153 average rotational energy (ev) = 0.252802 average diffraction energy (ev) = 0.023609 the reaction probability = -0.1420522D-02 etrans(icomin)= 0.151114 etrans(icomax)= 0.548327 etrans= 0.550000 CPU TIMES Total computation 100213.2980 (a) ... Propagating the wavefunction 98150.7079 (b) Setup time 1859.7915 Saving the wave function for rerun 46.5015 Calculating averages 4.3984 Calculating and saving BK-coeffs 11.8215 Asymptotic analysis 3.5333 Saving the flux coefficients 0.0000 Flux analysis 0.0000 ----------------------------------------------------- Sum 100076.7540 (a) ... FFTs along X and Y 4533.4137 Kinetic energy operation along Z 25635.0387 Kinetic energy operation along r 21352.9389 Potential energy multiplication 12021.0412 Legengre transforms 28065.5609 Shifting the wavefunction 2082.6562 Kinetic energy multiplications (xy) 429.7796 Absorbing the wavefunction 504.5461 Projection formalism 16.7870 Operations on specular grid 0.1634 ----------------------------------------------------- Sum 94641.9257 (b) ... Potential initialisation time 0.0000 Potential setup time 1828.8294 FFTs along X 2331.7310 FFTs along Y 2201.6827 Time spent on FGH for asympwf 0.4728 Ending date and time: Wed Jul 31 18:52:25 CEST 2019