Starting date and time: Sun Jul 21 07:13:49 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 20190721 at 071349.900 *** * 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: v0j4mj4-0.15eV-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: 4 * Initial rotational quantum number Mj: 4 * 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: 4 * Mj in: 4 * 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 = 4 , MjIn = 4 ... *** 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 = 0.45061111E-04 secs * Grids are setup! * 5-Mode arrays are allocated! * 4-Mode arrays are allocated! ******************************************************************************** INFO FROM SETTING UP THE INTERACTION POTENTIAL ******************************************************************************** * Setting up the Cu111_B86SRP68-DF2_Z8A_C3v PES... Number of points in Z for which the potential is calculated = 162 Number of points in r for which the potential is calculated = 56 Number of points in x for which the potential is calculated = 20 Number of points in y for which the potential is calculated = 20 Number of points in theta for which the potential is calculated = 14 Number of points in phi for which the potential is calculated = 56 iz = 1 iz = 2 iz = 3 iz = 4 iz = 5 iz = 6 iz = 7 iz = 8 iz = 9 iz = 10 iz = 11 iz = 12 iz = 13 iz = 14 iz = 15 iz = 16 iz = 17 iz = 18 iz = 19 iz = 20 iz = 21 iz = 22 iz = 23 iz = 24 iz = 25 iz = 26 iz = 27 iz = 28 iz = 29 iz = 30 iz = 31 iz = 32 iz = 33 iz = 34 iz = 35 iz = 36 iz = 37 iz = 38 iz = 39 iz = 40 iz = 41 iz = 42 iz = 43 iz = 44 iz = 45 iz = 46 iz = 47 iz = 48 iz = 49 iz = 50 iz = 51 iz = 52 iz = 53 iz = 54 iz = 55 iz = 56 iz = 57 iz = 58 iz = 59 iz = 60 iz = 61 iz = 62 iz = 63 iz = 64 iz = 65 iz = 66 iz = 67 iz = 68 iz = 69 iz = 70 iz = 71 iz = 72 iz = 73 iz = 74 iz = 75 iz = 76 iz = 77 iz = 78 iz = 79 iz = 80 iz = 81 iz = 82 iz = 83 iz = 84 iz = 85 iz = 86 iz = 87 iz = 88 iz = 89 iz = 90 iz = 91 iz = 92 iz = 93 iz = 94 iz = 95 iz = 96 iz = 97 iz = 98 iz = 99 iz = 100 iz = 101 iz = 102 iz = 103 iz = 104 iz = 105 iz = 106 iz = 107 iz = 108 iz = 109 iz = 110 iz = 111 iz = 112 iz = 113 iz = 114 iz = 115 iz = 116 iz = 117 iz = 118 iz = 119 iz = 120 iz = 121 iz = 122 iz = 123 iz = 124 iz = 125 iz = 126 iz = 127 iz = 128 iz = 129 iz = 130 iz = 131 iz = 132 iz = 133 iz = 134 iz = 135 iz = 136 iz = 137 iz = 138 iz = 139 iz = 140 iz = 141 iz = 142 iz = 143 iz = 147 iz = 151 iz = 155 iz = 146 iz = 159 iz = 150 iz = 154 iz = 158 iz = 162 iz = 144 iz = 148 iz = 152 iz = 156 iz = 160 iz = 145 iz = 149 iz = 153 iz = 157 iz = 161 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 = 0.22621409E+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 -0.142767 0.1108407D-01 0.6766701D-03 1.0000000 1.4592222 0 1 -4.872088 -0.128295 0.1074900D-01 0.6544072D-03 1.0000000 1.4614064 0 2 -4.843277 -0.099483 0.1010829D-01 0.6120063D-03 1.0000000 1.4657641 0 3 -4.800385 -0.056592 0.9216637D-02 0.5533927D-03 1.0000000 1.4722741 0 4 -4.743793 0.000000 0.8146544D-02 0.4837088D-03 1.0000000 1.4809057 0 5 -4.673990 0.069803 0.6978806D-02 0.4085885D-03 1.0000000 1.4916191 0 6 -4.591560 0.152233 0.5792699D-02 0.3334277D-03 1.0000000 1.5043673 0 7 -4.497167 0.246626 0.4657444D-02 0.2627771D-03 1.0000000 1.5190968 0 8 -4.391538 0.352255 0.3626184D-02 0.1999469D-03 1.0000000 1.5357497 0 9 -4.275447 0.468346 0.2733089D-02 0.1468600D-03 1.0000000 1.5542650 0 10 -4.149699 0.594094 0.1993548D-02 0.1041307D-03 1.0000000 1.5745804 0 11 -4.015115 0.728678 0.1406814D-02 0.7131162D-04 1.0000000 1.5966338 0 12 -3.872520 0.871273 0.9601839D-03 0.4722808D-04 1.0000000 1.6203649 0 13 -3.722731 1.021062 0.6336524D-03 0.3032238D-04 1.0000000 1.6457168 0 14 -3.566546 1.177248 0.4042006D-03 0.1895074D-04 1.0000000 1.6726370 0 15 -3.404739 1.339054 0.2491495D-03 0.1159880D-04 1.0000000 1.7010784 0 16 -3.238056 1.505737 0.1483557D-03 0.7007247D-05 1.0000000 1.7310003 0 17 -3.067207 1.676586 0.8530722D-04 0.4216678D-05 1.0000000 1.7623681 0 18 -2.892866 1.850927 0.4735220D-04 0.2552000D-05 1.0000000 1.7951540 0 19 -2.715668 2.028125 0.2535977D-04 0.1570764D-05 1.0000000 1.8293366 0 20 -2.536212 2.207581 0.1309290D-04 0.9984743D-06 1.0000000 1.8649010 0 21 -2.355055 2.388738 0.6506324D-05 0.6687072D-06 1.0000000 1.9018391 0 22 -2.172720 2.571073 0.3103067D-05 0.4784094D-06 1.0000000 1.9401511 0 23 -1.989692 2.754101 0.1413474D-05 0.3609022D-06 1.0000000 1.9798469 0 24 -1.806422 2.937371 0.6108915D-06 0.2730916D-06 1.0000000 2.0209484 0 25 -1.623330 3.120463 0.2496658D-06 0.1905184D-06 1.0000000 2.0634922 0 26 -1.440808 3.302985 0.9869287D-07 0.1043847D-06 1.0000000 2.1075305 1 0 -4.377131 0.366663 0.2956956D-01 0.2094185D-02 1.0000000 1.5567653 1 1 -4.363394 0.380399 0.2872491D-01 0.2028557D-02 1.0000000 1.5589873 1 2 -4.336044 0.407749 0.2710458D-01 0.1903183D-02 1.0000000 1.5634221 1 3 -4.295327 0.448467 0.2483768D-01 0.1728998D-02 1.0000000 1.5700508 1 4 -4.241599 0.502194 0.2209741D-01 0.1520482D-02 1.0000000 1.5788466 1 5 -4.175323 0.568470 0.1908004D-01 0.1293749D-02 1.0000000 1.5897747 1 6 -4.097050 0.646743 0.1598258D-01 0.1064561D-02 1.0000000 1.6027943 1 7 -4.007410 0.736384 0.1298220D-01 0.8466080D-03 1.0000000 1.6178591 1 8 -3.907091 0.836703 0.1022065D-01 0.6502907D-03 1.0000000 1.6349192 1 9 -3.796830 0.946964 0.7795213D-02 0.4821432D-03 1.0000000 1.6539220 1 10 -3.677394 1.066399 0.5756893D-02 0.3448852D-03 1.0000000 1.6748131 1 11 -3.549570 1.194223 0.4114855D-02 0.2379758D-03 1.0000000 1.6975372 1 12 -3.414146 1.329647 0.2845305D-02 0.1584757D-03 1.0000000 1.7220385 1 13 -3.271907 1.471887 0.1902477D-02 0.1020129D-03 1.0000000 1.7482614 1 14 -3.123619 1.620174 0.1229541D-02 0.6367986D-04 1.0000000 1.7761507 1 15 -2.970025 1.773768 0.7677620D-03 0.3874540D-04 1.0000000 1.8056544 1 16 -2.811840 1.931953 0.4630331D-03 0.2312868D-04 1.0000000 1.8367256 1 17 -2.649741 2.094052 0.2696261D-03 0.1363161D-04 1.0000000 1.8693275 1 18 -2.484372 2.259421 0.1515515D-03 0.7964809D-05 1.0000000 1.9034382 1 19 -2.316341 2.427452 0.8220347D-04 0.4625799D-05 1.0000000 1.9390543 1 20 -2.146220 2.597573 0.4300803D-04 0.2699686D-05 1.0000000 1.9761940 1 21 -1.974553 2.769240 0.2167862D-04 0.1649070D-05 1.0000000 2.0148935 1 22 -1.801852 2.941941 0.1049672D-04 0.1143608D-05 1.0000000 2.0552011 1 23 -1.628604 3.115189 0.4849161D-05 0.9535120D-06 1.0000000 2.0971646 1 24 -1.455263 3.288530 0.2106913D-05 0.9041519D-06 1.0000000 2.1408178 1 25 -1.282253 3.461540 0.8363547D-06 0.8699011D-06 1.0000000 2.1861690 1 26 -1.109959 3.633834 0.2853172D-06 0.7800547D-06 1.0000000 2.2331972 energy initial v,j state = -4.743793 potential energy = -5.014636 rotational energy = 0.140638 vibrational energy = 0.130205 rovibrational energy = 0.270843 expectation value r = 1.480906 ******************************************************************************** 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 = 45 * initial rotational state in basis, ichn = 235 ******************************************************************************** INFO FROM SETTING UP THE ROTATION-DIFFRACTION BASIS ******************************************************************************** ***** rotation-diffraction channels in basis (nstatw) * Number of rotation-diffraction analysed, nstata = 12195 * Index of initial rot-dif channel in basis, inchna = 9757 ******************************************************************************** INFO FROM SETTING UP THE OPTICAL POTENTIALS ******************************************************************************** * Optical potential in Z absorbs with coefficient: 0.83111374E-02 * Optical potential in r absorbs with coefficient: 0.93569763E-02 * Optical potential in Z specular absorbs with coefficient: 0.64071284E-02 ******************************************************************************** INFO FROM SETTING UP THE GRID ENERGIES ******************************************************************************** * Maximum diffraction order included on the momentum grid = 0 * Number of diffraction channels included = 0 * Number of diffraction channels excluded = 0 * initial parallel energy (eV) = 0.00000000E+00 ******************************************************************************** INFO FROM SETTING UP THE KINETIC ENERGY OPERATORS ******************************************************************************** ******************************************************************************** INFO FROM SETTING UP THE WAVE FUNCTION ******************************************************************************** * Norm initial wave packet (Z,r) = 0.10000000E+01 * Absolute value of the wave function in momentum space: - at k = 0 0.20426229E-04 - at the end/beginning of the grid 0.20158188E-14 - maximum value = 0.52335254E+00 * Grid point boundaries between which initial wave packet must be located: - Low boundary (asymptotic value of Z), iLow = 163 - High boundary (start of opt. pot on spec. grid), iHigh = 208 * Norm of the initial wave packet between iLow and iHigh = 0.10000000E+01 ******************************************************************************** INFO FROM SETTING UP THE ANALYSIS ******************************************************************************** * Tolerance for fixing the dynamical analysis surface on the specular grid = 0.10000000E-08 * Maximum j in analysis: jana = 8 * Maximum v in analysis: nviba = 2 * Maximum diffraction order in analysis: mdifa = 9 ******************************************************************************** INFO FROM SETTING UP THE SPLIT OPERATOR PROPAGATOR ******************************************************************************** ----- Split operator propagator set up ----- ******************************************************************************** INFO ON PROPAGATING THE WAVE PACKET ******************************************************************************** time norm z r rest norm 0.00000000E+00 1.00000000 17.40000000 1.48090569 0.10000000E+01 0.50000000E+02 0.99999995 17.27377086 1.48091278 0.99999995E+00 0.10000000E+03 0.99999990 17.14754172 1.48091961 0.99999988E+00 0.15000000E+03 0.99999985 17.02131258 1.48092060 0.99999968E+00 0.20000000E+03 0.99999981 16.89508344 1.48092021 0.99999839E+00 0.25000000E+03 0.99999976 16.76885430 1.48091835 0.99998965E+00 0.30000000E+03 0.99999971 16.64262516 1.48091171 0.99993907E+00 0.35000000E+03 0.99999966 16.51639602 1.48090601 0.99969696E+00 0.40000000E+03 0.99999961 16.39016687 1.48091364 0.99874758E+00 0.45000000E+03 0.99999956 16.26393773 1.48092088 0.99569639E+00 0.50000000E+03 0.99999951 16.13770858 1.48092074 0.98760684E+00 0.55000000E+03 0.99999947 16.01147941 1.48091964 0.96972218E+00 0.60000000E+03 0.99999942 15.88525016 1.48091714 0.93629575E+00 0.65000000E+03 0.99999937 15.75902072 1.48091082 0.88265950E+00 0.70000000E+03 0.99999932 15.63279086 1.48090657 0.80756228E+00 0.75000000E+03 0.99999927 15.50656013 1.48091445 0.71431820E+00 0.80000000E+03 0.99999922 15.38032789 1.48092231 0.61002969E+00 0.85000000E+03 0.99999917 15.25409318 1.48092049 0.50340955E+00 0.90000000E+03 0.99999913 15.12785481 1.48091893 0.40241909E+00 0.95000000E+03 0.99999908 15.00161134 1.48091599 0.31270907E+00 0.10000000E+04 0.99999903 14.87536121 1.48091010 0.23716159E+00 0.10500000E+04 0.99999898 14.74910281 1.48090729 0.17627119E+00 0.11000000E+04 0.99999893 14.62283452 1.48091547 0.12890992E+00 0.11500000E+04 0.99999888 14.49655481 1.48092344 0.93104688E-01 0.12000000E+04 0.99999883 14.37026219 1.48092026 0.66633319E-01 0.12500000E+04 0.99999879 14.24395527 1.48091832 0.47394671E-01 0.13000000E+04 0.99999874 14.11763268 1.48091526 0.33589115E-01 0.13500000E+04 0.99999869 13.99129301 1.48091054 0.23771106E-01 0.14000000E+04 0.99999864 13.86493482 1.48090998 0.16829990E-01 0.14500000E+04 0.99999859 13.73855652 1.48091990 0.11939059E-01 0.15000000E+04 0.99999854 13.61215635 1.48092974 0.84968538E-02 0.15500000E+04 0.99999849 13.48573232 1.48092891 0.60728836E-02 0.16000000E+04 0.99999845 13.35928214 1.48093060 0.43625315E-02 0.16500000E+04 0.99999840 13.23280324 1.48093418 0.31518888E-02 0.17000000E+04 0.99999835 13.10629268 1.48093784 0.22914423E-02 0.17500000E+04 0.99999830 12.97974718 1.48094827 0.16769307E-02 0.18000000E+04 0.99999825 12.85316309 1.48097009 0.12356797E-02 0.18500000E+04 0.99999820 12.72653645 1.48099258 0.91697934E-03 0.19000000E+04 0.99999815 12.59986298 1.48100599 0.68536622E-03 0.19500000E+04 0.99999811 12.47313811 1.48102309 0.51595964E-03 0.20000000E+04 0.99999806 12.34635704 1.48104527 0.39123438E-03 0.20500000E+04 0.99999801 12.21951478 1.48106768 0.29879112E-03 0.21000000E+04 0.99999796 12.09260615 1.48109874 0.22981251E-03 0.21500000E+04 0.99999791 11.96562585 1.48113967 0.17799573E-03 0.22000000E+04 0.99999786 11.83856844 1.48118025 0.13881027E-03 0.22500000E+04 0.99999781 11.71142837 1.48121154 0.10898049E-03 0.23000000E+04 0.99999777 11.58420003 1.48124550 0.86124800E-04 0.23500000E+04 0.99999772 11.45687766 1.48128546 0.68500152E-04 0.24000000E+04 0.99999767 11.32945548 1.48132420 0.54823712E-04 0.24500000E+04 0.99999762 11.20192757 1.48137122 0.44145498E-04 0.25000000E+04 0.99999757 11.07428801 1.48142545 0.35757816E-04 0.25500000E+04 0.99999752 10.94653081 1.48147770 0.29130376E-04 0.26000000E+04 0.99999747 10.81864999 1.48151955 0.23863536E-04 0.26500000E+04 0.99999743 10.69063963 1.48156343 0.19654164E-04 0.27000000E+04 0.99999738 10.56249393 1.48161396 0.16271952E-04 0.27500000E+04 0.99999733 10.43420728 1.48166260 0.13539754E-04 0.28000000E+04 0.99999728 10.30577439 1.48171857 0.11321297E-04 0.28500000E+04 0.99999723 10.17719042 1.48178092 0.95110206E-05 0.29000000E+04 0.99999718 10.04845112 1.48183959 0.80267123E-05 0.29500000E+04 0.99999714 9.91955301 1.48188846 0.68037967E-05 0.30000000E+04 0.99999709 9.79049365 1.48193983 0.57920911E-05 0.30500000E+04 0.99999704 9.66127182 1.48199907 0.49513081E-05 0.31000000E+04 0.99999699 9.53188784 1.48205786 0.42496018E-05 0.31500000E+04 0.99999694 9.40234385 1.48212397 0.36615406E-05 0.32000000E+04 0.99999689 9.27264420 1.48219837 0.31667415E-05 0.32500000E+04 0.99999684 9.14279580 1.48226975 0.27487986E-05 0.33000000E+04 0.99999680 9.01280854 1.48233640 0.23944370E-05 0.33500000E+04 0.99999675 8.88269570 1.48241006 0.20928579E-05 0.34000000E+04 0.99999670 8.75247445 1.48249924 0.18352484E-05 0.34500000E+04 0.99999665 8.62216628 1.48259684 0.16144121E-05 0.35000000E+04 0.99999660 8.49179750 1.48271085 0.14244706E-05 0.35500000E+04 0.99999655 8.36139972 1.48284727 0.12603651E-05 0.36000000E+04 0.99999650 8.23101033 1.48299621 0.11185720E-05 0.36500000E+04 0.99999645 8.10067294 1.48316270 0.99548703E-06 0.37000000E+04 0.99999640 7.97043782 1.48336207 0.88829312E-06 0.37500000E+04 0.99999635 7.84036232 1.48360916 0.79464630E-06 0.38000000E+04 0.99999630 7.71051116 1.48390187 0.71261098E-06 0.38500000E+04 0.99999624 7.58095676 1.48425337 0.64057969E-06 0.39000000E+04 0.99999618 7.45177945 1.48467756 0.57719396E-06 0.39500000E+04 0.99999612 7.32306765 1.48517189 0.52108437E-06 0.40000000E+04 0.99999605 7.19491790 1.48574973 0.47166738E-06 0.40500000E+04 0.99999596 7.06743489 1.48643412 0.42787195E-06 0.41000000E+04 0.99999584 6.94073136 1.48724559 0.38895502E-06 0.41500000E+04 0.99999568 6.81492787 1.48818924 0.35426883E-06 0.42000000E+04 0.99999546 6.69015253 1.48927929 0.32325971E-06 0.42500000E+04 0.99999512 6.56654065 1.49053238 0.29547892E-06 0.43000000E+04 0.99999463 6.44423425 1.49194655 0.27057779E-06 0.43500000E+04 0.99999392 6.32338157 1.49352815 0.24807737E-06 0.44000000E+04 0.99999288 6.20413645 1.49529210 0.22810031E-06 0.44500000E+04 0.99999139 6.08665774 1.49724131 0.21015618E-06 0.45000000E+04 0.99998931 5.97110864 1.49936242 0.19395800E-06 0.45500000E+04 0.99998642 5.85765602 1.50163897 0.17925845E-06 0.46000000E+04 0.99998249 5.74646978 1.50405550 0.16587509E-06 0.46500000E+04 0.99997725 5.63772223 1.50657427 0.15368102E-06 0.47000000E+04 0.99997038 5.53158744 1.50915919 0.14257491E-06 0.47500000E+04 0.99996154 5.42824058 1.51178329 0.13245922E-06 0.48000000E+04 0.99995035 5.32785712 1.51440881 0.12324090E-06 0.48500000E+04 0.99993645 5.23061196 1.51699091 0.11484056E-06 0.49000000E+04 0.99991946 5.13667843 1.51948679 0.10719056E-06 0.49500000E+04 0.99989907 5.04622707 1.52186618 0.10001620E-06 0.50000000E+04 0.99987499 4.95942435 1.52409463 0.93655474E-07 0.50500000E+04 0.99984706 4.87643124 1.52615015 0.87816514E-07 0.51000000E+04 0.99981518 4.79740150 1.52803294 0.82421674E-07 0.51500000E+04 0.99977941 4.72248004 1.52974694 0.77413762E-07 0.52000000E+04 0.99973992 4.65180123 1.53129560 0.72757884E-07 0.52500000E+04 0.99969703 4.58548745 1.53268321 0.68432590E-07 0.53000000E+04 0.99965120 4.52364818 1.53391391 0.64419142E-07 0.53500000E+04 0.99960298 4.46637958 1.53497602 0.60696440E-07 0.54000000E+04 0.99955305 4.41376481 1.53584409 0.57243724E-07 0.54500000E+04 0.99950214 4.36587491 1.53648904 0.54041971E-07 0.55000000E+04 0.99945101 4.32277005 1.53687178 0.51077420E-07 0.55500000E+04 0.99940043 4.28450093 1.53695466 0.48150880E-07 0.56000000E+04 0.99935113 4.25110965 1.53672558 0.45616830E-07 0.56500000E+04 0.99930379 4.22262997 1.53621257 0.43271387E-07 0.57000000E+04 0.99925898 4.19908641 1.53547920 0.41087815E-07 0.57500000E+04 0.99921718 4.18049279 1.53460796 0.39043019E-07 0.58000000E+04 0.99917873 4.16685043 1.53368016 0.37125738E-07 0.58500000E+04 0.99914384 4.15814707 1.53273897 0.35308502E-07 0.59000000E+04 0.99911259 4.15435691 1.53177025 0.33623392E-07 0.59500000E+04 0.99908495 4.15544210 1.53071307 0.32061440E-07 0.60000000E+04 0.99906079 4.16135506 1.52949056 0.30522138E-07 0.60500000E+04 0.99903989 4.17204104 1.52805186 0.29082948E-07 0.61000000E+04 0.99902198 4.18743980 1.52640714 0.27807016E-07 0.61500000E+04 0.99900676 4.20748585 1.52463889 0.26519883E-07 0.62000000E+04 0.99899390 4.23210742 1.52286643 0.25146766E-07 0.62500000E+04 0.99898308 4.26122486 1.52118886 0.24187777E-07 0.63000000E+04 0.99897399 4.29474947 1.51963993 0.23081844E-07 0.63500000E+04 0.99896636 4.33258363 1.51817490 0.21839465E-07 0.64000000E+04 0.99895995 4.37462229 1.51669945 0.21157177E-07 0.64500000E+04 0.99895454 4.42075527 1.51512757 0.20573741E-07 0.65000000E+04 0.99894995 4.47086945 1.51343702 0.19169732E-07 0.65500000E+04 0.99894604 4.52485007 1.51168433 0.18283011E-07 0.66000000E+04 0.99894269 4.58258081 1.50997205 0.18883777E-07 0.66500000E+04 0.99893981 4.64394321 1.50839101 0.18404494E-07 0.67000000E+04 0.99893730 4.70881593 1.50696926 0.16414537E-07 0.67500000E+04 0.99893511 4.77707465 1.50566093 0.17588621E-07 0.68000000E+04 0.99893318 4.84859285 1.50438197 0.21744620E-07 ==> ZAnalysis on specular channel fixed at Z = 0.16700000E+02 0.68500000E+04 0.99893147 4.92324315 1.50306836 0.22623293E-07 0.69000000E+04 0.99892994 5.00089866 1.50171655 0.22113244E-07 0.69500000E+04 0.99892855 5.08143392 1.50038041 0.32244851E-07 0.70000000E+04 0.99892730 5.16472515 1.49913217 0.51896946E-07 0.70500000E+04 0.99892615 5.25065007 1.49801324 0.67933621E-07 0.71000000E+04 0.99892509 5.33908753 1.49700947 0.88372306E-07 0.71500000E+04 0.99892411 5.42991744 1.49606672 0.14328933E-06 0.72000000E+04 0.99892320 5.52302113 1.49513265 0.24020860E-06 0.72500000E+04 0.99892234 5.61828187 1.49419317 0.35959380E-06 0.73000000E+04 0.99892151 5.71558549 1.49327749 0.51958968E-06 0.73500000E+04 0.99892070 5.81482083 1.49243178 0.80105549E-06 0.74000000E+04 0.99891988 5.91587986 1.49168160 0.12709555E-05 0.74500000E+04 0.99891903 6.01865760 1.49101265 0.19360096E-05 0.75000000E+04 0.99891809 6.12305201 1.49038383 0.28459678E-05 0.75500000E+04 0.99891703 6.22896394 1.48976002 0.42055832E-05 0.76000000E+04 0.99891577 6.33629714 1.48913830 0.62895653E-05 0.76500000E+04 0.99891422 6.44495841 1.48854736 0.92788060E-05 0.77000000E+04 0.99891229 6.55485780 1.48802198 0.13330395E-04 0.77500000E+04 0.99890983 6.66590865 1.48757289 0.18849016E-04 0.78000000E+04 0.99890666 6.77802762 1.48717620 0.26543604E-04 0.78500000E+04 0.99890258 6.89113457 1.48679154 0.37123635E-04 0.79000000E+04 0.99889730 7.00515245 1.48639332 0.51088570E-04 0.79500000E+04 0.99889049 7.12000701 1.48599026 0.69002664E-04 0.80000000E+04 0.99888173 7.23562671 1.48561754 0.91905446E-04 0.80500000E+04 0.99887049 7.35194251 1.48530756 0.12119715E-03 0.81000000E+04 0.99885613 7.46888777 1.48506227 0.15804713E-03 0.81500000E+04 0.99883786 7.58639805 1.48484948 0.20310910E-03 0.82000000E+04 0.99881471 7.70441088 1.48462689 0.25693358E-03 0.82500000E+04 0.99878549 7.82286544 1.48437450 0.32044000E-03 0.83000000E+04 0.99874876 7.94170219 1.48410959 0.39463599E-03 0.83500000E+04 0.99870280 8.06086241 1.48387287 0.47977949E-03 0.84000000E+04 0.99864550 8.18028775 1.48369586 0.57495369E-03 0.84500000E+04 0.99857436 8.29991986 1.48357461 0.67849714E-03 0.85000000E+04 0.99848639 8.41969992 1.48347127 0.78858195E-03 0.85500000E+04 0.99837804 8.53956818 1.48334304 0.90305248E-03 0.86000000E+04 0.99824512 8.65946353 1.48317508 0.10186707E-02 0.86500000E+04 0.99808275 8.77932293 1.48299151 0.11307468E-02 0.87000000E+04 0.99788523 8.89908104 1.48283626 0.12337250E-02 0.87500000E+04 0.99764605 9.01866990 1.48273835 0.13222052E-02 0.88000000E+04 0.99735779 9.13801888 1.48268810 0.13915001E-02 0.88500000E+04 0.99701216 9.25705476 1.48264382 0.14375228E-02 0.89000000E+04 0.99659999 9.37570210 1.48256437 0.14566761E-02 0.89500000E+04 0.99611129 9.49388379 1.48244123 0.14463268E-02 0.90000000E+04 0.99553531 9.61152170 1.48230466 0.14056794E-02 0.90500000E+04 0.99486068 9.72853753 1.48219981 0.13363586E-02 0.91000000E+04 0.99407555 9.84485374 1.48215114 0.12422730E-02 0.91500000E+04 0.99316768 9.96039446 1.48214239 0.11289915E-02 0.92000000E+04 0.99212461 10.07508636 1.48212876 0.10031283E-02 0.92500000E+04 0.99093377 10.18885925 1.48207221 0.87195190E-03 0.93000000E+04 0.98958253 10.30164650 1.48197132 0.74306748E-03 0.93500000E+04 0.98805828 10.41338501 1.48186207 0.62399838E-03 0.94000000E+04 0.98634835 10.52401500 1.48178956 0.52167111E-03 0.94500000E+04 0.98444004 10.63347946 1.48177277 0.44201110E-03 0.95000000E+04 0.98232048 10.74172351 1.48178920 0.38979674E-03 0.95500000E+04 0.97997659 10.84869368 1.48179225 0.36876011E-03 0.96000000E+04 0.97739506 10.95433744 1.48174817 0.38183605E-03 0.96500000E+04 0.97456228 11.05860288 1.48166249 0.43144991E-03 0.97000000E+04 0.97146453 11.16143884 1.48157493 0.51976167E-03 0.97500000E+04 0.96808806 11.26279544 1.48152764 0.64879518E-03 0.98000000E+04 0.96441939 11.36262495 1.48153179 0.82043202E-03 0.98500000E+04 0.96044553 11.46088294 1.48155828 0.10363201E-02 0.99000000E+04 0.95615433 11.55752946 1.48156082 0.12978151E-02 0.99500000E+04 0.95153473 11.65253017 1.48151377 0.16059976E-02 0.10000000E+05 0.94657697 11.74585724 1.48143344 0.19617494E-02 0.10050000E+05 0.94127274 11.83748983 1.48136548 0.23658505E-02 0.10100000E+05 0.93561530 11.92741439 1.48134857 0.28190587E-02 0.10150000E+05 0.92959949 12.01562455 1.48138256 0.33221212E-02 0.10200000E+05 0.92322175 12.10212101 1.48142616 0.38756481E-02 0.10250000E+05 0.91648013 12.18691130 1.48142759 0.44798866E-02 0.10300000E+05 0.90937435 12.27000971 1.48136568 0.51345940E-02 0.10350000E+05 0.90190583 12.35143731 1.48126847 0.58390941E-02 0.10400000E+05 0.89407779 12.43122209 1.48119365 0.65924654E-02 0.10450000E+05 0.88589536 12.50939919 1.48118587 0.73937518E-02 0.10500000E+05 0.87736558 12.58601097 1.48124268 0.82420898E-02 0.10550000E+05 0.86849749 12.66110705 1.48131446 0.91367363E-02 0.10600000E+05 0.85930209 12.73474404 1.48133979 0.10076992E-01 0.10650000E+05 0.84979223 12.80698499 1.48129081 0.11061970E-01 0.10700000E+05 0.83998242 12.87789860 1.48119351 0.12090301E-01 0.10750000E+05 0.82988865 12.94755813 1.48110774 0.13159855E-01 0.10800000E+05 0.81952811 13.01604018 1.48108306 0.14267511E-01 0.10850000E+05 0.80891886 13.08342339 1.48112358 0.15409091E-01 0.10900000E+05 0.79807960 13.14978709 1.48118691 0.16579484E-01 0.10950000E+05 0.78702936 13.21521024 1.48121789 0.17772880E-01 0.11000000E+05 0.77578728 13.27977041 1.48119112 0.18983003E-01 0.11050000E+05 0.76437245 13.34354310 1.48112832 0.20203191E-01 0.11100000E+05 0.75280377 13.40660139 1.48107752 0.21426393E-01 0.11150000E+05 0.74109989 13.46901572 1.48107259 0.22645212E-01 0.11200000E+05 0.72927917 13.53085404 1.48110584 0.23851943E-01 0.11250000E+05 0.71735965 13.59218200 1.48113509 0.25038602E-01 0.11300000E+05 0.70535904 13.65306321 1.48112017 0.26196997E-01 0.11350000E+05 0.69329466 13.71355948 1.48105992 0.27318811E-01 0.11400000E+05 0.68118342 13.77373092 1.48099719 0.28395669E-01 0.11450000E+05 0.66904165 13.83363590 1.48098541 0.29419145E-01 0.11500000E+05 0.65688507 13.89333083 1.48104297 0.30380755E-01 0.11550000E+05 0.64472862 13.95286987 1.48113237 0.31272084E-01 0.11600000E+05 0.63258638 14.01230451 1.48118249 0.32084997E-01 0.11650000E+05 0.62047150 14.07168316 1.48114095 0.32811952E-01 0.11700000E+05 0.60839612 14.13105082 1.48101882 0.33446304E-01 0.11750000E+05 0.59637134 14.19044878 1.48089047 0.33982396E-01 0.11800000E+05 0.58440725 14.24991447 1.48084411 0.34415384E-01 0.11850000E+05 0.57251295 14.30948137 1.48091798 0.34741026E-01 0.11900000E+05 0.56069656 14.36917901 1.48106875 0.34955617E-01 0.11950000E+05 0.54896527 14.42903298 1.48119623 0.35056155E-01 0.12000000E+05 0.53732536 14.48906494 1.48121017 0.35040604E-01 0.12050000E+05 0.52578226 14.54929267 1.48109380 0.34908131E-01 0.12100000E+05 0.51434059 14.60972999 1.48091796 0.34659218E-01 0.12150000E+05 0.50300413 14.67038679 1.48079375 0.34295490E-01 0.12200000E+05 0.49177595 14.73126890 1.48079816 0.33819387E-01 0.12250000E+05 0.48065838 14.79237814 1.48092413 0.33234020E-01 0.12300000E+05 0.46965309 14.85371219 1.48108705 0.32543305E-01 0.12350000E+05 0.45876117 14.91526465 1.48118208 0.31752265E-01 0.12400000E+05 0.44798319 14.97702500 1.48115299 0.30867228E-01 0.12450000E+05 0.43731925 15.03897869 1.48102507 0.29895827E-01 0.12500000E+05 0.42676910 15.10110718 1.48088183 0.28846771E-01 0.12550000E+05 0.41633220 15.16338806 1.48080732 0.27729490E-01 0.12600000E+05 0.40600778 15.22579525 1.48083543 0.26553836E-01 0.12650000E+05 0.39579497 15.28829919 1.48093571 0.25330052E-01 0.12700000E+05 0.38569286 15.35086705 1.48104051 0.24068852E-01 0.12750000E+05 0.37570055 15.41346303 1.48109129 0.22781395E-01 0.12800000E+05 0.36581727 15.47604855 1.48107081 0.21479077E-01 0.12850000E+05 0.35604240 15.53858254 1.48100260 0.20173212E-01 0.12900000E+05 0.34637557 15.60102165 1.48092766 0.18874730E-01 0.12950000E+05 0.33681665 15.66332036 1.48087949 0.17593967E-01 0.13000000E+05 0.32736585 15.72543118 1.48087086 0.16340557E-01 0.13050000E+05 0.31802370 15.78730464 1.48089638 0.15123431E-01 0.13100000E+05 0.30879110 15.84888935 1.48094316 0.13950792E-01 0.13150000E+05 0.29966930 15.91013192 1.48099649 0.12829993E-01 0.13200000E+05 0.29065993 15.97097698 1.48103778 0.11767386E-01 0.13250000E+05 0.28176496 16.03136706 1.48104592 0.10768213E-01 0.13300000E+05 0.27298670 16.09124253 1.48100806 0.98365786E-02 0.13350000E+05 0.26432779 16.15054155 1.48093202 0.89754591E-02 0.13400000E+05 0.25579115 16.20919999 1.48085101 0.81867141E-02 0.13450000E+05 0.24737995 16.26715136 1.48081263 0.74711167E-02 0.13500000E+05 0.23909760 16.32432678 1.48085054 0.68284073E-02 0.13550000E+05 0.23094764 16.38065494 1.48095524 0.62573699E-02 0.13600000E+05 0.22293377 16.43606206 1.48107066 0.57559327E-02 0.13650000E+05 0.21505975 16.49047187 1.48112425 0.53212779E-02 0.13700000E+05 0.20732938 16.54380555 1.48107164 0.49499506E-02 0.13750000E+05 0.19974643 16.59598172 1.48093042 0.46379536E-02 0.13800000E+05 0.19231459 16.64691640 1.48078011 0.43808324E-02 0.13850000E+05 0.18503745 16.69652307 1.48071792 0.41737831E-02 0.13900000E+05 0.17791845 16.74471271 1.48079425 0.40117821E-02 0.13950000E+05 0.17096081 16.79139401 1.48097424 0.38897224E-02 0.14000000E+05 0.16416755 16.83647369 1.48115246 0.38025343E-02 0.14050000E+05 0.15754145 16.87985684 1.48121255 0.37452760E-02 0.14100000E+05 0.15108500 16.92144752 1.48110146 0.37132084E-02 0.14150000E+05 0.14480042 16.96114940 1.48087390 0.37018473E-02 0.14200000E+05 0.13868964 16.99886651 1.48066805 0.37070060E-02 0.14250000E+05 0.13275428 17.03450423 1.48062146 0.37248353E-02 0.14300000E+05 0.12699565 17.06797024 1.48078097 0.37518513E-02 0.14350000E+05 0.12141475 17.09917574 1.48106263 0.37849559E-02 0.14400000E+05 0.11601225 17.12803667 1.48129042 0.38214428E-02 0.14450000E+05 0.11078851 17.15447505 1.48130371 0.38589927E-02 0.14500000E+05 0.10574358 17.17842051 1.48107104 0.38956638E-02 0.14550000E+05 0.10087718 17.19981181 1.48072632 0.39298700E-02 0.14600000E+05 0.09618873 17.21859852 1.48049480 0.39603527E-02 0.14650000E+05 0.09167733 17.23474275 1.48054916 0.39861428E-02 0.14700000E+05 0.08734178 17.24822103 1.48088174 0.40065211E-02 0.14750000E+05 0.08318059 17.25902618 1.48128488 0.40209878E-02 0.14800000E+05 0.07919196 17.26716928 1.48147748 0.40292340E-02 0.14850000E+05 0.07537381 17.27268159 1.48130323 0.40311176E-02 0.14900000E+05 0.07172378 17.27561651 1.48085586 0.40266398E-02 0.14950000E+05 0.06823925 17.27605147 1.48043528 0.40159190E-02 0.15000000E+05 0.06491731 17.27408956 1.48035086 0.39991619E-02 0.15050000E+05 0.06175482 17.26986108 1.48069128 0.39766328E-02 0.15100000E+05 0.05874836 17.26352468 1.48123321 0.39486341E-02 0.15150000E+05 0.05589431 17.25526814 1.48158582 0.39154985E-02 0.15200000E+05 0.05318880 17.24530863 1.48147791 0.38775778E-02 0.15250000E+05 0.05062774 17.23389237 1.48096858 0.38352328E-02 0.15300000E+05 0.04820687 17.22129356 1.48042146 0.37888253E-02 0.15350000E+05 0.04592171 17.20781250 1.48024847 0.37387188E-02 0.15400000E+05 0.04376763 17.19377281 1.48059354 0.36852735E-02 0.15450000E+05 0.04173985 17.17951768 1.48120396 0.36288343E-02 0.15500000E+05 0.03983345 17.16540526 1.48161627 0.35697304E-02 0.15550000E+05 0.03804340 17.15180301 1.48151574 0.35082801E-02 0.15600000E+05 0.03636458 17.13908136 1.48098035 0.34447913E-02 0.15650000E+05 0.03479180 17.12760661 1.48042364 0.33795522E-02 0.15700000E+05 0.03331983 17.11773344 1.48027712 0.33128279E-02 0.15750000E+05 0.03194342 17.10979729 1.48064775 0.32448720E-02 0.15800000E+05 0.03065732 17.10410678 1.48123108 0.31759320E-02 0.15850000E+05 0.02945632 17.10093674 1.48156366 0.31062446E-02 0.15900000E+05 0.02833525 17.10052194 1.48139758 0.30360283E-02 0.15950000E+05 0.02728902 17.10305197 1.48088605 0.29654802E-02 0.16000000E+05 0.02631265 17.10866750 1.48044806 0.28947824E-02 0.16050000E+05 0.02540128 17.11745798 1.48042689 0.28241074E-02 0.16100000E+05 0.02455020 17.12946105 1.48081423 0.27536188E-02 0.16150000E+05 0.02375484 17.14466350 1.48127245 0.26834657E-02 0.16200000E+05 0.02301082 17.16300373 1.48143162 0.26137804E-02 0.16250000E+05 0.02231397 17.18437564 1.48118958 0.25446859E-02 0.16300000E+05 0.02166030 17.20863350 1.48077021 0.24762983E-02 0.16350000E+05 0.02104603 17.23559781 1.48052328 0.24087199E-02 0.16400000E+05 0.02046764 17.26506151 1.48063526 0.23420365E-02 0.16450000E+05 0.01992178 17.29679651 1.48098425 0.22763233E-02 0.16500000E+05 0.01940538 17.33056023 1.48126366 0.22116522E-02 0.16550000E+05 0.01891555 17.36610170 1.48125492 0.21480888E-02 0.16600000E+05 0.01844966 17.40316728 1.48099482 0.20856842E-02 0.16650000E+05 0.01800529 17.44150574 1.48071597 0.20244759E-02 0.16700000E+05 0.01758022 17.48087258 1.48064596 0.19644925E-02 0.16750000E+05 0.01717244 17.52103363 1.48082458 0.19057606E-02 0.16800000E+05 0.01678017 17.56176784 1.48108069 0.18483037E-02 0.16850000E+05 0.01640177 17.60286937 1.48119368 0.17921406E-02 0.16900000E+05 0.01603580 17.64414901 1.48108732 0.17372838E-02 0.16950000E+05 0.01568099 17.68543492 1.48087357 0.16837420E-02 0.17000000E+05 0.01533620 17.72657298 1.48073552 0.16315193E-02 0.17050000E+05 0.01500045 17.76742658 1.48077823 0.15806137E-02 0.17100000E+05 0.01467289 17.80787612 1.48095187 0.15310160E-02 0.17150000E+05 0.01435277 17.84781825 1.48109889 0.14827166E-02 0.17200000E+05 0.01403946 17.88716487 1.48109713 0.14357104E-02 0.17250000E+05 0.01373242 17.92584203 1.48096495 0.13899945E-02 0.17300000E+05 0.01343119 17.96378872 1.48082721 0.13455595E-02 0.17350000E+05 0.01313539 18.00095571 1.48079563 0.13023841E-02 0.17400000E+05 0.01284469 18.03730432 1.48088612 0.12604393E-02 0.17450000E+05 0.01255884 18.07280519 1.48101539 0.12196976E-02 0.17500000E+05 0.01227762 18.10743720 1.48107034 0.11801392E-02 0.17550000E+05 0.01200087 18.14118635 1.48100894 0.11417493E-02 0.17600000E+05 0.01172844 18.17404483 1.48089526 0.11045114E-02 0.17650000E+05 0.01146023 18.20601015 1.48083091 0.10684031E-02 0.17700000E+05 0.01119617 18.23708426 1.48086268 0.10333974E-02 0.17750000E+05 0.01093618 18.26727288 1.48095658 0.99946621E-03 0.17800000E+05 0.01068022 18.29658485 1.48103226 0.96658163E-03 0.17850000E+05 0.01042828 18.32503153 1.48102544 0.93471573E-03 0.17900000E+05 0.01018032 18.35262636 1.48094617 0.90384176E-03 0.17950000E+05 0.00993633 18.37938445 1.48086940 0.87393585E-03 0.18000000E+05 0.00969632 18.40532223 1.48086019 0.84497709E-03 0.18050000E+05 0.00946029 18.43045713 1.48091805 0.81694449E-03 0.18100000E+05 0.00922822 18.45480731 1.48099101 0.78981381E-03 0.18150000E+05 0.00900014 18.47839148 1.48102054 0.76355693E-03 0.18200000E+05 0.00877604 18.50122871 1.48098255 0.73814437E-03 0.18250000E+05 0.00855594 18.52333834 1.48091281 0.71354842E-03 0.18300000E+05 0.00833983 18.54473985 1.48087574 0.68974432E-03 0.18350000E+05 0.00812772 18.56545276 1.48089926 0.66670969E-03 0.18400000E+05 0.00791962 18.58549651 1.48095466 0.64442423E-03 0.18450000E+05 0.00771551 18.60489043 1.48099527 0.62287011E-03 0.18500000E+05 0.00751539 18.62365368 1.48099298 0.60203172E-03 0.18550000E+05 0.00731927 18.64180520 1.48095106 0.58189268E-03 0.18600000E+05 0.00712713 18.65936373 1.48090803 0.56243138E-03 0.18650000E+05 0.00693896 18.67634775 1.48090457 0.54361897E-03 0.18700000E+05 0.00675474 18.69277544 1.48093764 0.52542315E-03 0.18750000E+05 0.00657445 18.70866465 1.48096968 0.50781680E-03 0.18800000E+05 0.00639807 18.72403285 1.48097625 0.49078507E-03 0.18850000E+05 0.00622557 18.73889715 1.48096072 0.47432493E-03 0.18900000E+05 0.00605694 18.75327425 1.48093739 0.45843611E-03 0.18950000E+05 0.00589212 18.76718043 1.48092785 0.44310928E-03 0.19000000E+05 0.00573110 18.78063157 1.48094395 0.42832004E-03 0.19050000E+05 0.00557383 18.79364306 1.48096540 0.41403347E-03 0.19100000E+05 0.00542026 18.80622982 1.48096474 0.40021647E-03 0.19150000E+05 0.00527036 18.81840624 1.48094698 0.38684876E-03 0.19200000E+05 0.00512408 18.83018623 1.48093724 0.37392397E-03 0.19250000E+05 0.00498138 18.84158320 1.48094335 0.36144079E-03 0.19300000E+05 0.00484219 18.85261004 1.48096003 0.34939229E-03 0.19350000E+05 0.00470647 18.86327918 1.48097783 0.33776285E-03 0.19400000E+05 0.00457417 18.87360253 1.48097720 0.32653404E-03 0.19450000E+05 0.00444523 18.88359149 1.48095103 0.31569166E-03 0.19500000E+05 0.00431959 18.89325694 1.48092587 0.30522647E-03 0.19550000E+05 0.00419719 18.90260928 1.48093152 0.29512832E-03 0.19600000E+05 0.00407799 18.91165847 1.48096017 0.28538090E-03 0.19650000E+05 0.00396190 18.92041403 1.48098622 0.27596258E-03 0.19700000E+05 0.00384889 18.92888509 1.48099505 0.26685207E-03 0.19750000E+05 0.00373888 18.93708037 1.48097894 0.25803382E-03 0.19800000E+05 0.00363181 18.94500821 1.48094566 0.24950054E-03 0.19850000E+05 0.00352763 18.95267652 1.48092544 0.24125343E-03 0.19900000E+05 0.00342627 18.96009285 1.48094053 0.23329961E-03 0.19950000E+05 0.00332767 18.96726438 1.48097354 0.22564489E-03 0.20000000E+05 0.00323177 18.97419800 1.48099542 0.21828358E-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 -0.015376 0.32984 2 0.1554312 -0.018727 -0.23295 3 0.1597487 -0.010401 -0.77673 4 0.1640662 0.002310 -1.31677 5 0.1683837 0.010571 -1.86639 6 0.1727013 0.009795 -2.42845 7 0.1770188 0.002242 -2.98969 8 0.1813363 -0.005336 2.75303 9 0.1856539 -0.007139 2.24087 10 0.1899714 -0.002635 1.74610 11 0.1942889 0.003577 1.24947 12 0.1986065 0.006034 0.74024 13 0.2029240 0.003042 0.22995 14 0.2072415 -0.002203 -0.25598 15 0.2115591 -0.004798 -0.70553 16 0.2158766 -0.002599 -1.12902 17 0.2201941 0.002023 -1.54420 18 0.2245117 0.004577 -1.95838 19 0.2288292 0.002694 -2.36156 20 0.2331467 -0.001692 -2.73885 21 0.2374643 -0.004214 -3.08801 22 0.2417818 -0.002324 2.86263 23 0.2460993 0.002072 2.53388 24 0.2504169 0.004364 2.20678 25 0.2547344 0.001998 1.89084 26 0.2590519 -0.002535 1.59470 27 0.2633695 -0.004113 1.31520 28 0.2676870 -0.000779 1.04090 29 0.2720045 0.003592 0.76432 30 0.2763221 0.003608 0.48998 31 0.2806396 -0.000897 0.22831 32 0.2849571 -0.004243 -0.01865 33 0.2892746 -0.002034 -0.26055 34 0.2935922 0.002812 -0.50734 35 0.2979097 0.003689 -0.75664 36 0.3022272 -0.000616 -0.99636 37 0.3065448 -0.003996 -1.22201 38 0.3108623 -0.001620 -1.44384 39 0.3151798 0.002960 -1.67350 40 0.3194974 0.002940 -1.90697 41 0.3238149 -0.001535 -2.12886 42 0.3281324 -0.003555 -2.33584 43 0.3324500 -0.000105 -2.54268 44 0.3367675 0.003234 -2.76095 45 0.3410850 0.001188 -2.97941 46 0.3454026 -0.002772 3.10346 47 0.3497201 -0.002187 2.91645 48 0.3540376 0.001765 2.72101 49 0.3583552 0.002377 2.51293 50 0.3626727 -0.001239 2.31627 51 0.3669902 -0.002794 2.14372 52 0.3713078 0.000248 1.97357 53 0.3756253 0.002409 1.78377 54 0.3799428 -0.000026 1.59216 55 0.3842604 -0.002538 1.42994 56 0.3885779 -0.000662 1.28519 57 0.3928954 0.002021 1.12090 58 0.3972129 0.000636 0.93891 59 0.4015305 -0.002068 0.78520 60 0.4058480 -0.001057 0.66613 61 0.4101655 0.001578 0.53463 62 0.4144831 0.000803 0.36968 63 0.4188006 -0.001756 0.22593 64 0.4231181 -0.001177 0.13612 65 0.4274357 0.001211 0.04874 66 0.4317532 0.000663 -0.08574 67 0.4360707 -0.001607 -0.21385 68 0.4403883 -0.001079 -0.26771 69 0.4447058 0.001004 -0.29482 70 0.4490233 0.000394 -0.37679 71 0.4533409 -0.001490 -0.48101 72 0.4576584 -0.000735 -0.50103 73 0.4619759 0.000951 -0.46680 74 0.4662935 0.000067 -0.48673 75 0.4706110 -0.001297 -0.57155 76 0.4749285 -0.000186 -0.59403 77 0.4792461 0.000858 -0.54807 78 0.4835636 -0.000425 -0.54703 79 0.4878811 -0.001032 -0.63455 80 0.4921987 0.000390 -0.69188 81 0.4965162 0.000435 -0.67859 82 0.5008337 -0.001097 -0.69498 83 0.5051512 -0.000538 -0.79361 84 0.5094688 0.000913 -0.87340 85 0.5137863 -0.000371 -0.88728 86 0.5181038 -0.001524 -0.92354 87 0.5224214 0.000639 -1.02815 88 0.5267389 0.001440 -1.11050 89 0.5310564 -0.001224 -1.13538 90 0.5353740 -0.000811 -1.18527 91 0.5396915 0.002960 -1.29054 92 0.5440090 0.001908 -1.36458 93 0.5483266 -0.001560 -1.39204 ******************************************************************************** PRINTING SCATTERING AND REACTION PROBABILITIES ******************************************************************************** etrans(icomin)= 0.151114 etrans(icomax)= 0.548327 etrans= 0.150000 $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ total energy = -0.45366503D+01 trans energy = 0.20714286D+00 trans energy in z = 0.20714286D+00 total momentum = 0.74792309D+01 $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ ************************************ rotation-diffraction summed probabilities ************************************ v probability av edif av erot 0 0.1002083E+01 0.1687488E-01 0.1426821E+00 1 0.0000000E+00 0.0000000E+00 0.0000000E+00 ************************************ diffraction summed probabilities ************************************ v irot j m probability 0 21 0 0 0.1063244E-04 0 13 2 -2 0.1015905E-05 0 17 2 -1 0.1074934E-05 0 22 2 0 0.1364930E-04 0 26 2 1 0.8242237E-04 0 30 2 2 0.7731570E-03 0 7 4 -4 0.7138607E-08 0 10 4 -3 0.2284208E-07 0 14 4 -2 0.2458631E-06 0 18 4 -1 0.3672644E-06 0 23 4 0 0.7365909E-05 0 27 4 1 0.8469049E-04 0 31 4 2 0.2936083E-02 0 34 4 3 0.6125703E-01 0 37 4 4 0.9368951E+00 0 3 6 -6 0.4324899E-12 0 5 6 -5 0.2003556E-11 0 8 6 -4 0.4887285E-10 0 11 6 -3 0.2848150E-09 0 15 6 -2 0.4019607E-08 0 19 6 -1 0.2914753E-08 0 24 6 0 0.9821317E-08 0 28 6 1 0.5295638E-07 0 32 6 2 0.1632248E-06 0 35 6 3 0.1326772E-05 0 38 6 4 0.1122771E-04 0 40 6 5 0.2165788E-05 0 42 6 6 0.5103462E-05 0 1 8 -8 0.0000000E+00 0 2 8 -7 0.0000000E+00 0 4 8 -6 0.0000000E+00 0 6 8 -5 0.0000000E+00 0 9 8 -4 0.0000000E+00 0 12 8 -3 0.0000000E+00 0 16 8 -2 0.0000000E+00 0 20 8 -1 0.0000000E+00 0 25 8 0 0.0000000E+00 0 29 8 1 0.0000000E+00 0 33 8 2 0.0000000E+00 0 36 8 3 0.0000000E+00 0 39 8 4 0.0000000E+00 0 41 8 5 0.0000000E+00 0 43 8 6 0.0000000E+00 0 44 8 7 0.0000000E+00 0 45 8 8 0.0000000E+00 1 21 0 0 0.0000000E+00 1 13 2 -2 0.0000000E+00 1 17 2 -1 0.0000000E+00 1 22 2 0 0.0000000E+00 1 26 2 1 0.0000000E+00 1 30 2 2 0.0000000E+00 1 7 4 -4 0.0000000E+00 1 10 4 -3 0.0000000E+00 1 14 4 -2 0.0000000E+00 1 18 4 -1 0.0000000E+00 1 23 4 0 0.0000000E+00 1 27 4 1 0.0000000E+00 1 31 4 2 0.0000000E+00 1 34 4 3 0.0000000E+00 1 37 4 4 0.0000000E+00 1 3 6 -6 0.0000000E+00 1 5 6 -5 0.0000000E+00 1 8 6 -4 0.0000000E+00 1 11 6 -3 0.0000000E+00 1 15 6 -2 0.0000000E+00 1 19 6 -1 0.0000000E+00 1 24 6 0 0.0000000E+00 1 28 6 1 0.0000000E+00 1 32 6 2 0.0000000E+00 1 35 6 3 0.0000000E+00 1 38 6 4 0.0000000E+00 1 40 6 5 0.0000000E+00 1 42 6 6 0.0000000E+00 1 1 8 -8 0.0000000E+00 1 2 8 -7 0.0000000E+00 1 4 8 -6 0.0000000E+00 1 6 8 -5 0.0000000E+00 1 9 8 -4 0.0000000E+00 1 12 8 -3 0.0000000E+00 1 16 8 -2 0.0000000E+00 1 20 8 -1 0.0000000E+00 1 25 8 0 0.0000000E+00 1 29 8 1 0.0000000E+00 1 33 8 2 0.0000000E+00 1 36 8 3 0.0000000E+00 1 39 8 4 0.0000000E+00 1 41 8 5 0.0000000E+00 1 43 8 6 0.0000000E+00 1 44 8 7 0.0000000E+00 1 45 8 8 0.0000000E+00 ************************************ probabilities as function of diffraction order ************************************ v, j, mj = 0 0 0 0 0.1482909E-15 1 0.2100395E-05 2 0.5155445E-05 3 0.1050290E-05 4 0.1174024E-05 5 0.7791882E-06 6 0.3458982E-06 7 0.2719977E-07 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 2 -2 0 0.1544967E-06 1 0.1948361E-06 2 0.2653221E-06 3 0.1976924E-06 4 0.6811277E-07 5 0.4115718E-07 6 0.9382463E-07 7 0.4628230E-09 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 2 -1 0 0.1458064E-17 1 0.1884241E-06 2 0.3664794E-06 3 0.2183451E-06 4 0.2155581E-06 5 0.4093745E-07 6 0.4495256E-07 7 0.2376021E-09 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 2 0 0 0.5827579E-16 1 0.4817250E-05 2 0.3654558E-05 3 0.3707010E-05 4 0.1057525E-05 5 0.1981206E-06 6 0.2129697E-06 7 0.1867557E-08 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 2 1 0 0.1917917E-06 1 0.1052622E-04 2 0.5693569E-04 3 0.1108354E-04 4 0.2901531E-05 5 0.6763669E-06 6 0.1052812E-06 7 0.1945000E-08 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 2 2 0 0.1666392E-16 1 0.5363698E-03 2 0.1443391E-03 3 0.8617751E-04 4 0.5221741E-05 5 0.7948820E-06 6 0.2530821E-06 7 0.8871688E-09 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 -4 0 0.1949114E-15 1 0.8107156E-10 2 0.4495307E-09 3 0.9417166E-09 4 0.3778566E-08 5 0.1887722E-08 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 -3 0 0.6973069E-17 1 0.3247931E-08 2 0.4145485E-08 3 0.7384009E-08 4 0.1913235E-08 5 0.6151417E-08 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 -2 0 0.7431898E-08 1 0.3321892E-07 2 0.3967717E-07 3 0.3612333E-07 4 0.8925873E-07 5 0.4015310E-07 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 -1 0 0.3455537E-18 1 0.4552416E-07 2 0.1040499E-06 3 0.3432790E-07 4 0.7065353E-07 5 0.1127089E-06 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 0 0 0.1591419E-16 1 0.1880621E-05 2 0.2977921E-05 3 0.1083987E-05 4 0.9681023E-06 5 0.4552770E-06 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 1 0 0.1893749E-06 1 0.1020337E-04 2 0.5624176E-04 3 0.1708919E-04 4 0.6710931E-06 5 0.2956963E-06 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 2 0 0.7394565E-16 1 0.7016016E-03 2 0.1873797E-02 3 0.3447887E-03 4 0.1551286E-04 5 0.3833579E-06 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 3 0 0.2404250E-17 1 0.2200726E-01 2 0.3427314E-01 3 0.4887657E-02 4 0.8873019E-04 5 0.2363854E-06 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 4 0 0.1318962E+00 1 0.3990057E+00 2 0.3736129E+00 3 0.3199238E-01 4 0.3873254E-03 5 0.6326155E-06 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 -6 0 0.9134257E-16 1 0.1758888E-12 2 0.2565098E-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 6 -5 0 0.1404274E-12 1 0.9155361E-12 2 0.9475923E-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 6 -4 0 0.3362169E-16 1 0.8599608E-11 2 0.4027321E-10 3 0.0000000E+00 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 -3 0 0.2445595E-16 1 0.7599948E-10 2 0.2088155E-09 3 0.0000000E+00 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 -2 0 0.2781571E-09 1 0.1588588E-08 2 0.2152862E-08 3 0.0000000E+00 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 -1 0 0.4679911E-17 1 0.4340276E-09 2 0.2480726E-08 3 0.0000000E+00 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 0 0 0.8356365E-17 1 0.3476922E-09 2 0.9473625E-08 3 0.0000000E+00 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 1 0 0.1673101E-08 1 0.9922474E-08 2 0.4136081E-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 6 2 0 0.3459301E-16 1 0.5275324E-07 2 0.1104715E-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 6 3 0 0.7394442E-16 1 0.1045738E-05 2 0.2810337E-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 6 4 0 0.3753601E-05 1 0.7086962E-05 2 0.3871517E-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 6 5 0 0.6579782E-16 1 0.9139503E-06 2 0.1251838E-05 3 0.0000000E+00 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 6 0 0.7405894E-16 1 0.4960165E-05 2 0.1432970E-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 sum of the probabilities = 1.0020829 average vibrational energy (ev) = 0.000000 average rotational energy (ev) = 0.142682 average diffraction energy (ev) = 0.016875 the reaction probability = -0.2082882D-02 $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ total energy = -0.44795074D+01 trans energy = 0.26428571D+00 trans energy in z = 0.26428571D+00 total momentum = 0.84480953D+01 $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ ************************************ rotation-diffraction summed probabilities ************************************ v probability av edif av erot 0 0.1003405E+01 0.2692078E-01 0.1426096E+00 1 0.0000000E+00 0.0000000E+00 0.0000000E+00 ************************************ diffraction summed probabilities ************************************ v irot j m probability 0 21 0 0 0.3606905E-04 0 13 2 -2 0.2859807E-05 0 17 2 -1 0.4637638E-05 0 22 2 0 0.3483410E-04 0 26 2 1 0.2619051E-03 0 30 2 2 0.1362750E-02 0 7 4 -4 0.1172409E-07 0 10 4 -3 0.8658629E-07 0 14 4 -2 0.2820341E-06 0 18 4 -1 0.9266773E-06 0 23 4 0 0.1405092E-04 0 27 4 1 0.2754829E-03 0 31 4 2 0.6649943E-02 0 34 4 3 0.9814911E-01 0 37 4 4 0.8965271E+00 0 3 6 -6 0.1110226E-10 0 5 6 -5 0.3237417E-10 0 8 6 -4 0.5601715E-09 0 11 6 -3 0.1608981E-08 0 15 6 -2 0.5855996E-08 0 19 6 -1 0.1991465E-07 0 24 6 0 0.5400796E-07 0 28 6 1 0.3538672E-06 0 32 6 2 0.2143967E-05 0 35 6 3 0.1252773E-04 0 38 6 4 0.4034262E-04 0 40 6 5 0.1675630E-04 0 42 6 6 0.1289193E-04 0 1 8 -8 0.0000000E+00 0 2 8 -7 0.0000000E+00 0 4 8 -6 0.0000000E+00 0 6 8 -5 0.0000000E+00 0 9 8 -4 0.0000000E+00 0 12 8 -3 0.0000000E+00 0 16 8 -2 0.0000000E+00 0 20 8 -1 0.0000000E+00 0 25 8 0 0.0000000E+00 0 29 8 1 0.0000000E+00 0 33 8 2 0.0000000E+00 0 36 8 3 0.0000000E+00 0 39 8 4 0.0000000E+00 0 41 8 5 0.0000000E+00 0 43 8 6 0.0000000E+00 0 44 8 7 0.0000000E+00 0 45 8 8 0.0000000E+00 1 21 0 0 0.0000000E+00 1 13 2 -2 0.0000000E+00 1 17 2 -1 0.0000000E+00 1 22 2 0 0.0000000E+00 1 26 2 1 0.0000000E+00 1 30 2 2 0.0000000E+00 1 7 4 -4 0.0000000E+00 1 10 4 -3 0.0000000E+00 1 14 4 -2 0.0000000E+00 1 18 4 -1 0.0000000E+00 1 23 4 0 0.0000000E+00 1 27 4 1 0.0000000E+00 1 31 4 2 0.0000000E+00 1 34 4 3 0.0000000E+00 1 37 4 4 0.0000000E+00 1 3 6 -6 0.0000000E+00 1 5 6 -5 0.0000000E+00 1 8 6 -4 0.0000000E+00 1 11 6 -3 0.0000000E+00 1 15 6 -2 0.0000000E+00 1 19 6 -1 0.0000000E+00 1 24 6 0 0.0000000E+00 1 28 6 1 0.0000000E+00 1 32 6 2 0.0000000E+00 1 35 6 3 0.0000000E+00 1 38 6 4 0.0000000E+00 1 40 6 5 0.0000000E+00 1 42 6 6 0.0000000E+00 1 1 8 -8 0.0000000E+00 1 2 8 -7 0.0000000E+00 1 4 8 -6 0.0000000E+00 1 6 8 -5 0.0000000E+00 1 9 8 -4 0.0000000E+00 1 12 8 -3 0.0000000E+00 1 16 8 -2 0.0000000E+00 1 20 8 -1 0.0000000E+00 1 25 8 0 0.0000000E+00 1 29 8 1 0.0000000E+00 1 33 8 2 0.0000000E+00 1 36 8 3 0.0000000E+00 1 39 8 4 0.0000000E+00 1 41 8 5 0.0000000E+00 1 43 8 6 0.0000000E+00 1 44 8 7 0.0000000E+00 1 45 8 8 0.0000000E+00 ************************************ probabilities as function of diffraction order ************************************ v, j, mj = 0 0 0 0 0.2371863E-14 1 0.7459326E-05 2 0.2312613E-04 3 0.1907623E-05 4 0.2231066E-05 5 0.1025053E-05 6 0.2633575E-06 7 0.5630683E-07 8 0.1887779E-09 9 0.0000000E+00 v, j, mj = 0 2 -2 0 0.1196259E-06 1 0.1210285E-05 2 0.9671821E-06 3 0.2953655E-06 4 0.1026396E-06 5 0.5163882E-07 6 0.6226309E-07 7 0.5080743E-07 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 2 -1 0 0.3634930E-15 1 0.6942361E-06 2 0.2460463E-05 3 0.1093033E-05 4 0.1918562E-06 5 0.7945610E-07 6 0.6145604E-07 7 0.5713700E-07 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 2 0 0 0.3128379E-14 1 0.9694909E-05 2 0.1171468E-04 3 0.1187341E-04 4 0.9643935E-06 5 0.2530558E-06 6 0.1813086E-06 7 0.1523421E-06 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 2 1 0 0.3594203E-06 1 0.3295808E-04 2 0.1711077E-03 3 0.5116559E-04 4 0.5643306E-05 5 0.4368576E-06 6 0.1121595E-06 7 0.1219943E-06 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 2 2 0 0.6697627E-14 1 0.9170955E-03 2 0.2181857E-03 3 0.1731121E-03 4 0.5198535E-04 5 0.1984508E-05 6 0.2959241E-06 7 0.9106077E-07 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 -4 0 0.2492048E-15 1 0.1518357E-09 2 0.3028524E-09 3 0.3699074E-08 4 0.3175939E-08 5 0.1259220E-08 6 0.3135172E-08 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 -3 0 0.2208936E-16 1 0.1264247E-07 2 0.7856927E-08 3 0.3293323E-07 4 0.4830943E-08 5 0.1973169E-07 6 0.8591032E-08 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 -2 0 0.1459511E-07 1 0.8461322E-07 2 0.1292839E-07 3 0.5906040E-07 4 0.8173583E-07 5 0.1531648E-07 6 0.1378467E-07 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 -1 0 0.1150800E-15 1 0.9896289E-07 2 0.2292012E-06 3 0.1683254E-06 4 0.1150881E-06 5 0.2206556E-06 6 0.9444415E-07 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 0 0 0.3742492E-15 1 0.2495071E-05 2 0.5444083E-05 3 0.5205086E-05 4 0.6505528E-06 5 0.2158043E-06 6 0.4032457E-07 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 1 0 0.1833642E-06 1 0.9724343E-05 2 0.1598048E-03 3 0.9827557E-04 4 0.6728745E-05 5 0.6247959E-06 6 0.1412968E-06 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 2 0 0.6032056E-15 1 0.3411288E-03 2 0.4395558E-02 3 0.1797451E-02 4 0.1148374E-03 5 0.8479174E-06 6 0.1201964E-06 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 3 0 0.1388200E-15 1 0.1287154E-01 2 0.6152546E-01 3 0.2253950E-01 4 0.1205918E-02 5 0.6547286E-05 6 0.1439201E-06 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 4 0 0.2575455E+00 1 0.1223098E-01 2 0.4613235E+00 3 0.1586565E+00 4 0.6732689E-02 5 0.3758058E-04 6 0.3095961E-06 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 -6 0 0.1340824E-16 1 0.2935293E-12 2 0.9312662E-12 3 0.6288879E-11 4 0.3588574E-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 6 -5 0 0.2931291E-12 1 0.1007551E-11 2 0.4535282E-11 3 0.1606200E-10 4 0.1047621E-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 6 -4 0 0.2512899E-16 1 0.1045011E-10 2 0.2656966E-10 3 0.4796163E-09 4 0.4353541E-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 6 -3 0 0.1284917E-16 1 0.3200999E-10 2 0.1983407E-09 3 0.1176613E-08 4 0.2020180E-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 6 -2 0 0.1215705E-09 1 0.1054450E-08 2 0.1519483E-08 3 0.2310868E-08 4 0.8496258E-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 6 -1 0 0.2386929E-16 1 0.2868756E-09 2 0.1673163E-08 3 0.1561906E-07 4 0.2335558E-08 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 0 0 0.1348356E-16 1 0.1080667E-07 2 0.1782984E-07 3 0.1803868E-07 4 0.7332775E-08 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 1 0 0.4460802E-08 1 0.4562824E-07 2 0.1663710E-06 3 0.1254580E-06 4 0.1194906E-07 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 2 0 0.6280069E-16 1 0.1245705E-05 2 0.8002902E-06 3 0.8215790E-07 4 0.1581358E-07 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 3 0 0.2042934E-16 1 0.6250023E-05 2 0.4764349E-05 3 0.1463479E-05 4 0.4987418E-07 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 4 0 0.1851191E-04 1 0.1237511E-04 2 0.6919492E-05 3 0.2503765E-05 4 0.3234728E-07 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 5 0 0.5363367E-16 1 0.1022920E-04 2 0.5389437E-05 3 0.1015120E-05 4 0.1225450E-06 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 6 0 0.7705031E-16 1 0.8304122E-05 2 0.1870306E-05 3 0.2704081E-05 4 0.1342232E-07 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 sum of the probabilities = 1.0034052 average vibrational energy (ev) = 0.000000 average rotational energy (ev) = 0.142610 average diffraction energy (ev) = 0.026921 the reaction probability = -0.3405170D-02 $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ total energy = -0.44223646D+01 trans energy = 0.32142857D+00 trans energy in z = 0.32142857D+00 total momentum = 0.93167448D+01 $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ ************************************ rotation-diffraction summed probabilities ************************************ v probability av edif av erot 0 0.9990616E+00 0.3677842E-01 0.1425050E+00 1 0.0000000E+00 0.0000000E+00 0.0000000E+00 ************************************ diffraction summed probabilities ************************************ v irot j m probability 0 21 0 0 0.9182271E-04 0 13 2 -2 0.7265598E-05 0 17 2 -1 0.1961972E-04 0 22 2 0 0.1160790E-03 0 26 2 1 0.6391462E-03 0 30 2 2 0.2466359E-02 0 7 4 -4 0.2849162E-07 0 10 4 -3 0.1358159E-06 0 14 4 -2 0.4713874E-06 0 18 4 -1 0.3428083E-05 0 23 4 0 0.4907506E-04 0 27 4 1 0.9523382E-03 0 31 4 2 0.1615978E-01 0 34 4 3 0.1491638E+00 0 37 4 4 0.8289029E+00 0 3 6 -6 0.1691590E-09 0 5 6 -5 0.3420908E-09 0 8 6 -4 0.1275433E-08 0 11 6 -3 0.3811974E-08 0 15 6 -2 0.1171277E-07 0 19 6 -1 0.4315347E-07 0 24 6 0 0.1783469E-06 0 28 6 1 0.1509548E-05 0 32 6 2 0.1301807E-04 0 35 6 3 0.4022579E-04 0 38 6 4 0.3780511E-03 0 40 6 5 0.4989737E-04 0 42 6 6 0.6338677E-05 0 1 8 -8 0.0000000E+00 0 2 8 -7 0.0000000E+00 0 4 8 -6 0.0000000E+00 0 6 8 -5 0.0000000E+00 0 9 8 -4 0.0000000E+00 0 12 8 -3 0.0000000E+00 0 16 8 -2 0.0000000E+00 0 20 8 -1 0.0000000E+00 0 25 8 0 0.0000000E+00 0 29 8 1 0.0000000E+00 0 33 8 2 0.0000000E+00 0 36 8 3 0.0000000E+00 0 39 8 4 0.0000000E+00 0 41 8 5 0.0000000E+00 0 43 8 6 0.0000000E+00 0 44 8 7 0.0000000E+00 0 45 8 8 0.0000000E+00 1 21 0 0 0.0000000E+00 1 13 2 -2 0.0000000E+00 1 17 2 -1 0.0000000E+00 1 22 2 0 0.0000000E+00 1 26 2 1 0.0000000E+00 1 30 2 2 0.0000000E+00 1 7 4 -4 0.0000000E+00 1 10 4 -3 0.0000000E+00 1 14 4 -2 0.0000000E+00 1 18 4 -1 0.0000000E+00 1 23 4 0 0.0000000E+00 1 27 4 1 0.0000000E+00 1 31 4 2 0.0000000E+00 1 34 4 3 0.0000000E+00 1 37 4 4 0.0000000E+00 1 3 6 -6 0.0000000E+00 1 5 6 -5 0.0000000E+00 1 8 6 -4 0.0000000E+00 1 11 6 -3 0.0000000E+00 1 15 6 -2 0.0000000E+00 1 19 6 -1 0.0000000E+00 1 24 6 0 0.0000000E+00 1 28 6 1 0.0000000E+00 1 32 6 2 0.0000000E+00 1 35 6 3 0.0000000E+00 1 38 6 4 0.0000000E+00 1 40 6 5 0.0000000E+00 1 42 6 6 0.0000000E+00 1 1 8 -8 0.0000000E+00 1 2 8 -7 0.0000000E+00 1 4 8 -6 0.0000000E+00 1 6 8 -5 0.0000000E+00 1 9 8 -4 0.0000000E+00 1 12 8 -3 0.0000000E+00 1 16 8 -2 0.0000000E+00 1 20 8 -1 0.0000000E+00 1 25 8 0 0.0000000E+00 1 29 8 1 0.0000000E+00 1 33 8 2 0.0000000E+00 1 36 8 3 0.0000000E+00 1 39 8 4 0.0000000E+00 1 41 8 5 0.0000000E+00 1 43 8 6 0.0000000E+00 1 44 8 7 0.0000000E+00 1 45 8 8 0.0000000E+00 ************************************ probabilities as function of diffraction order ************************************ v, j, mj = 0 0 0 0 0.2979874E-13 1 0.2792540E-04 2 0.5715224E-04 3 0.1900259E-05 4 0.2900663E-05 5 0.1592637E-05 6 0.2707185E-06 7 0.5977384E-07 8 0.2100864E-07 9 0.0000000E+00 v, j, mj = 0 2 -2 0 0.7025557E-06 1 0.2349601E-05 2 0.3051533E-05 3 0.6520805E-06 4 0.2503154E-06 5 0.1355389E-06 6 0.6156741E-07 7 0.6027614E-07 8 0.2130252E-08 9 0.0000000E+00 v, j, mj = 0 2 -1 0 0.2823058E-14 1 0.2145317E-05 2 0.1192330E-04 3 0.4886823E-05 4 0.4468385E-06 5 0.1360345E-06 6 0.4411097E-07 7 0.3606934E-07 8 0.1230309E-08 9 0.0000000E+00 v, j, mj = 0 2 0 0 0.4430294E-13 1 0.2590148E-04 2 0.4210713E-04 3 0.4473901E-04 4 0.2498055E-05 5 0.4735127E-06 6 0.2639133E-06 7 0.8981257E-07 8 0.6086177E-08 9 0.0000000E+00 v, j, mj = 0 2 1 0 0.1076005E-06 1 0.8552031E-04 2 0.3375413E-03 3 0.1861406E-03 4 0.2862010E-04 5 0.9398849E-06 6 0.1849078E-06 7 0.8605291E-07 8 0.5363698E-08 9 0.0000000E+00 v, j, mj = 0 2 2 0 0.1717748E-12 1 0.1375672E-02 2 0.5360609E-03 3 0.2024324E-03 4 0.3108594E-03 5 0.4027827E-04 6 0.9250683E-06 7 0.1286230E-06 8 0.2778531E-08 9 0.0000000E+00 v, j, mj = 0 4 -4 0 0.2982119E-14 1 0.6610471E-08 2 0.1492709E-08 3 0.4601175E-08 4 0.5659689E-08 5 0.3136179E-08 6 0.6736857E-08 7 0.2545369E-09 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 -3 0 0.8295452E-15 1 0.1662191E-07 2 0.2018099E-07 3 0.5830873E-07 4 0.1497658E-07 5 0.1227099E-07 6 0.1276030E-07 7 0.6964009E-09 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 -2 0 0.4667108E-07 1 0.1142783E-06 2 0.9352364E-07 3 0.7016587E-07 4 0.6852078E-07 5 0.2442798E-07 6 0.5183574E-07 7 0.1963960E-08 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 -1 0 0.1414573E-14 1 0.2380009E-06 2 0.1430416E-05 3 0.1252024E-05 4 0.2874770E-06 5 0.1102114E-06 6 0.1060703E-06 7 0.3883679E-08 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 0 0 0.9671649E-14 1 0.1365705E-05 2 0.1841828E-04 3 0.2570864E-04 4 0.3007524E-05 5 0.3565735E-06 6 0.2131364E-06 7 0.5200237E-08 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 1 0 0.1926240E-06 1 0.3122794E-04 2 0.4431885E-03 3 0.4253700E-03 4 0.5049117E-04 5 0.1597841E-05 6 0.2665607E-06 7 0.3573251E-08 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 2 0 0.2321442E-13 1 0.2373402E-03 2 0.8726963E-02 3 0.6488004E-02 4 0.6962341E-03 5 0.1088695E-04 6 0.3405128E-06 7 0.6697649E-08 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 3 0 0.1330165E-14 1 0.3321224E-02 2 0.8179025E-01 3 0.5698389E-01 4 0.6928377E-02 5 0.1396831E-03 6 0.4213889E-06 7 0.6774068E-08 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 4 0 0.1365287E+00 1 0.1972534E+00 2 0.1522307E+00 3 0.3006836E+00 4 0.4143264E-01 5 0.7725064E-03 6 0.1371093E-05 7 0.4555777E-08 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 -6 0 0.8988261E-17 1 0.3228637E-11 2 0.2250934E-11 3 0.1833741E-10 4 0.1241335E-09 5 0.2120853E-10 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 -5 0 0.3677364E-12 1 0.1883220E-10 2 0.2614415E-10 3 0.5108793E-10 4 0.1727700E-09 5 0.7288876E-10 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 -4 0 0.9556454E-16 1 0.1531525E-10 2 0.3305776E-10 3 0.2815403E-09 4 0.6560384E-09 5 0.2894807E-09 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 -3 0 0.3618031E-16 1 0.2227280E-09 2 0.2466272E-09 3 0.5967935E-09 4 0.2442588E-08 5 0.3032368E-09 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 -2 0 0.1036058E-09 1 0.3335594E-09 2 0.7718824E-09 3 0.3415192E-08 4 0.6402183E-08 5 0.6863436E-09 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 -1 0 0.1565038E-16 1 0.7892940E-09 2 0.1872625E-08 3 0.1237439E-07 4 0.2463711E-07 5 0.3480059E-08 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 0 0 0.7976111E-16 1 0.1184886E-07 2 0.6374589E-07 3 0.3832922E-07 4 0.6067725E-07 5 0.3745716E-08 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 1 0 0.2582838E-09 1 0.1637774E-06 2 0.9756137E-06 3 0.2149317E-06 4 0.1380064E-06 5 0.1696098E-07 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 2 0 0.4178776E-16 1 0.2234305E-05 2 0.7621084E-05 3 0.2873292E-05 4 0.2693222E-06 5 0.2006909E-07 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 3 0 0.6485153E-17 1 0.7734589E-05 2 0.2214526E-04 3 0.9291566E-05 4 0.1009901E-05 5 0.4447924E-07 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 4 0 0.1217209E-03 1 0.2327599E-03 2 0.1913917E-04 3 0.3530590E-05 4 0.8777315E-06 5 0.2275028E-07 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 5 0 0.1126122E-17 1 0.3154408E-04 2 0.1677369E-04 3 0.1096037E-05 4 0.4438660E-06 5 0.3969436E-07 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 6 0 0.2397236E-15 1 0.1026541E-05 2 0.2207077E-05 3 0.2441291E-05 4 0.6378131E-06 5 0.2595560E-07 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 sum of the probabilities = 0.9990616 average vibrational energy (ev) = 0.000000 average rotational energy (ev) = 0.142505 average diffraction energy (ev) = 0.036778 the reaction probability = 0.9383846D-03 $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ total energy = -0.43652217D+01 trans energy = 0.37857143D+00 trans energy in z = 0.37857143D+00 total momentum = 0.10111041D+02 $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ ************************************ rotation-diffraction summed probabilities ************************************ v probability av edif av erot 0 0.9992527E+00 0.4535088E-01 0.1424116E+00 1 0.3742720E-09 0.8239227E-02 0.0000000E+00 ************************************ diffraction summed probabilities ************************************ v irot j m probability 0 21 0 0 0.2162516E-03 0 13 2 -2 0.2632750E-04 0 17 2 -1 0.6644187E-04 0 22 2 0 0.3393069E-03 0 26 2 1 0.1327988E-02 0 30 2 2 0.4537308E-02 0 7 4 -4 0.1132194E-06 0 10 4 -3 0.3894666E-06 0 14 4 -2 0.1710420E-05 0 18 4 -1 0.1809316E-04 0 23 4 0 0.2131336E-03 0 27 4 1 0.2878757E-02 0 31 4 2 0.3305370E-01 0 34 4 3 0.2053372E+00 0 37 4 4 0.7492521E+00 0 3 6 -6 0.5477216E-09 0 5 6 -5 0.8811231E-09 0 8 6 -4 0.2464616E-08 0 11 6 -3 0.1129138E-07 0 15 6 -2 0.3754780E-07 0 19 6 -1 0.2101920E-06 0 24 6 0 0.1239595E-05 0 28 6 1 0.1449878E-04 0 32 6 2 0.6438707E-04 0 35 6 3 0.1108864E-03 0 38 6 4 0.1652607E-02 0 40 6 5 0.1242546E-03 0 42 6 6 0.1535395E-04 0 1 8 -8 0.1329553E-12 0 2 8 -7 0.2524147E-13 0 4 8 -6 0.2173660E-12 0 6 8 -5 0.7846136E-12 0 9 8 -4 0.2428394E-11 0 12 8 -3 0.4090771E-11 0 16 8 -2 0.3732991E-10 0 20 8 -1 0.7038739E-10 0 25 8 0 0.1668262E-09 0 29 8 1 0.1460465E-08 0 33 8 2 0.2282746E-08 0 36 8 3 0.2692901E-07 0 39 8 4 0.2011394E-06 0 41 8 5 0.4247716E-07 0 43 8 6 0.9886836E-07 0 44 8 7 0.2017797E-07 0 45 8 8 0.5959993E-07 1 21 0 0 0.3742720E-09 1 13 2 -2 0.0000000E+00 1 17 2 -1 0.0000000E+00 1 22 2 0 0.0000000E+00 1 26 2 1 0.0000000E+00 1 30 2 2 0.0000000E+00 1 7 4 -4 0.0000000E+00 1 10 4 -3 0.0000000E+00 1 14 4 -2 0.0000000E+00 1 18 4 -1 0.0000000E+00 1 23 4 0 0.0000000E+00 1 27 4 1 0.0000000E+00 1 31 4 2 0.0000000E+00 1 34 4 3 0.0000000E+00 1 37 4 4 0.0000000E+00 1 3 6 -6 0.0000000E+00 1 5 6 -5 0.0000000E+00 1 8 6 -4 0.0000000E+00 1 11 6 -3 0.0000000E+00 1 15 6 -2 0.0000000E+00 1 19 6 -1 0.0000000E+00 1 24 6 0 0.0000000E+00 1 28 6 1 0.0000000E+00 1 32 6 2 0.0000000E+00 1 35 6 3 0.0000000E+00 1 38 6 4 0.0000000E+00 1 40 6 5 0.0000000E+00 1 42 6 6 0.0000000E+00 1 1 8 -8 0.0000000E+00 1 2 8 -7 0.0000000E+00 1 4 8 -6 0.0000000E+00 1 6 8 -5 0.0000000E+00 1 9 8 -4 0.0000000E+00 1 12 8 -3 0.0000000E+00 1 16 8 -2 0.0000000E+00 1 20 8 -1 0.0000000E+00 1 25 8 0 0.0000000E+00 1 29 8 1 0.0000000E+00 1 33 8 2 0.0000000E+00 1 36 8 3 0.0000000E+00 1 39 8 4 0.0000000E+00 1 41 8 5 0.0000000E+00 1 43 8 6 0.0000000E+00 1 44 8 7 0.0000000E+00 1 45 8 8 0.0000000E+00 ************************************ probabilities as function of diffraction order ************************************ v, j, mj = 0 0 0 0 0.1985573E-12 1 0.6929028E-04 2 0.1047694E-03 3 0.3153025E-04 4 0.6090781E-05 5 0.3550150E-05 6 0.8553807E-06 7 0.1197397E-06 8 0.4507129E-07 9 0.4729390E-09 v, j, mj = 0 2 -2 0 0.6252136E-05 1 0.4731138E-05 2 0.1218982E-04 3 0.2283099E-05 4 0.5746069E-06 5 0.1802725E-06 6 0.5360726E-07 7 0.5297498E-07 8 0.9843378E-08 9 0.0000000E+00 v, j, mj = 0 2 -1 0 0.1401938E-13 1 0.6730869E-05 2 0.4078026E-04 3 0.1696737E-04 4 0.1313131E-05 5 0.4987977E-06 6 0.1086471E-06 7 0.2571909E-07 8 0.1707718E-07 9 0.0000000E+00 v, j, mj = 0 2 0 0 0.3662757E-12 1 0.7005470E-04 2 0.1402939E-03 3 0.1162463E-03 4 0.1098927E-04 5 0.1233687E-05 6 0.3528637E-06 7 0.1138021E-06 8 0.2229580E-07 9 0.0000000E+00 v, j, mj = 0 2 1 0 0.4080120E-06 1 0.1888264E-03 2 0.4979029E-03 3 0.4471047E-03 4 0.1778515E-03 5 0.1503136E-04 6 0.7480770E-06 7 0.8262667E-07 8 0.3220170E-07 9 0.0000000E+00 v, j, mj = 0 2 2 0 0.1245573E-11 1 0.1955293E-02 2 0.8353155E-03 3 0.4090780E-03 4 0.9546713E-03 5 0.3678841E-03 6 0.1483557E-04 7 0.1877009E-06 8 0.4292262E-07 9 0.0000000E+00 v, j, mj = 0 4 -4 0 0.1263652E-13 1 0.6949672E-07 2 0.1037613E-07 3 0.6073810E-08 4 0.1181498E-07 5 0.4341514E-08 6 0.7438655E-08 7 0.3677605E-08 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 -3 0 0.4637977E-14 1 0.1398407E-06 2 0.4761037E-07 3 0.1327729E-06 4 0.2937813E-07 5 0.1279194E-07 6 0.1516601E-07 7 0.1190658E-07 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 -2 0 0.1003293E-07 1 0.1769790E-06 2 0.9320310E-06 3 0.4231206E-06 4 0.8891604E-07 5 0.3809965E-07 6 0.2612327E-07 7 0.1511786E-07 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 -1 0 0.1370218E-13 1 0.3446576E-06 2 0.8282243E-05 3 0.8064061E-05 4 0.1200903E-05 5 0.1036235E-06 6 0.3717207E-07 7 0.6049573E-07 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 0 0 0.1275163E-12 1 0.2435143E-06 2 0.9312771E-04 3 0.1029986E-03 4 0.1556906E-04 5 0.1012663E-05 6 0.1254683E-06 7 0.5658534E-07 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 1 0 0.1883043E-06 1 0.1365134E-03 2 0.1238380E-02 3 0.1281605E-02 4 0.2143703E-03 5 0.7483471E-05 6 0.1445993E-06 7 0.7172289E-07 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 2 0 0.2624991E-12 1 0.7864528E-03 2 0.1362815E-01 3 0.1567883E-01 4 0.2865852E-02 5 0.9363672E-04 6 0.6781998E-06 7 0.1008358E-06 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 3 0 0.8548302E-14 1 0.7947071E-03 2 0.7718805E-01 3 0.1050990E+00 4 0.2126616E-01 5 0.9794208E-03 6 0.9798536E-05 7 0.4194150E-07 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 4 4 0 0.3938296E-01 1 0.3062333E+00 2 0.3867251E-01 3 0.2523441E+00 4 0.1068494E+00 5 0.5730666E-02 6 0.3899306E-04 7 0.1811954E-06 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 -6 0 0.3593643E-15 1 0.1908179E-10 2 0.3842244E-10 3 0.8085632E-10 4 0.1093935E-09 5 0.2920624E-09 6 0.7904808E-11 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 -5 0 0.2280703E-11 1 0.7297241E-10 2 0.3984335E-10 3 0.1245834E-09 4 0.1803901E-09 5 0.4502582E-09 6 0.1079488E-10 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 -4 0 0.9932633E-16 1 0.1824929E-09 2 0.1873987E-09 3 0.2799522E-09 4 0.6143152E-09 5 0.1184671E-08 6 0.1578609E-10 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 -3 0 0.7991734E-16 1 0.1519518E-09 2 0.5579397E-09 3 0.2157219E-08 4 0.1884312E-08 5 0.6388775E-08 6 0.1511778E-09 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 -2 0 0.1102543E-08 1 0.1975448E-08 2 0.3380709E-08 3 0.3007449E-08 4 0.1410099E-07 5 0.1392179E-07 6 0.5887488E-10 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 -1 0 0.1436299E-15 1 0.3180449E-08 2 0.2314508E-07 3 0.4365056E-07 4 0.2744987E-07 5 0.1125672E-06 6 0.1987934E-09 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 0 0 0.1646611E-14 1 0.2459995E-07 2 0.5234963E-06 3 0.5114024E-06 4 0.6246206E-07 5 0.1174643E-06 6 0.1697394E-09 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 1 0 0.1212913E-08 1 0.9032952E-06 2 0.7480374E-05 3 0.5042971E-05 4 0.8143102E-06 5 0.2561351E-06 6 0.4788553E-09 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 2 0 0.2511593E-14 1 0.2604568E-05 2 0.3588985E-04 3 0.2293620E-04 4 0.2757004E-05 5 0.1974251E-06 6 0.2019362E-08 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 3 0 0.1057219E-15 1 0.5711582E-04 2 0.1312676E-04 3 0.3437654E-04 4 0.5613356E-05 5 0.6481123E-06 6 0.5769113E-08 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 4 0 0.1256176E-03 1 0.1098923E-02 2 0.4095274E-03 3 0.1569238E-04 4 0.2657084E-05 5 0.1884720E-06 6 0.6855850E-09 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 5 0 0.3331575E-15 1 0.7920573E-04 2 0.4007450E-04 3 0.4077868E-05 4 0.2476694E-06 5 0.6386494E-06 6 0.1023702E-07 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 6 0 0.9949380E-14 1 0.5387600E-05 2 0.5777997E-05 3 0.3136786E-05 4 0.8587661E-06 5 0.1908323E-06 6 0.1972414E-08 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 8 -8 0 0.1094264E-12 1 0.2239402E-13 2 0.1134827E-14 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 0.2421021E-15 1 0.1979744E-13 2 0.5201929E-14 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 0.2166533E-16 1 0.2114741E-12 2 0.5870275E-14 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 0.3807639E-13 1 0.5671323E-12 2 0.1794050E-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 8 -4 0 0.6203577E-16 1 0.2197186E-11 2 0.2311466E-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 8 -3 0 0.1954435E-16 1 0.3208286E-11 2 0.8824655E-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 8 -2 0 0.2546398E-10 1 0.9600915E-11 2 0.2265014E-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 8 -1 0 0.1639369E-16 1 0.6460394E-10 2 0.5783433E-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 8 0 0 0.1535537E-16 1 0.1331083E-09 2 0.3371791E-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 8 1 0 0.2570111E-09 1 0.1160846E-08 2 0.4260800E-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 8 2 0 0.3002637E-16 1 0.1882379E-08 2 0.4003672E-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 8 3 0 0.3425958E-16 1 0.2393467E-07 2 0.2994344E-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 8 4 0 0.1532373E-06 1 0.4669860E-07 2 0.1203426E-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 8 5 0 0.3896908E-16 1 0.3681246E-07 2 0.5664698E-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 8 6 0 0.6063567E-16 1 0.9851100E-07 2 0.3573640E-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 8 7 0 0.2591017E-08 1 0.1706373E-07 2 0.5232284E-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 8 8 0 0.7861973E-16 1 0.5906642E-07 2 0.5335128E-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 0 0 0 0.7505441E-17 1 0.3742720E-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 = 0.9992527 average vibrational energy (ev) = 0.000000 average rotational energy (ev) = 0.142412 average diffraction energy (ev) = 0.045351 the reaction probability = 0.7472590D-03 $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ total energy = -0.43080789D+01 trans energy = 0.43571429D+00 trans energy in z = 0.43571429D+00 total momentum = 0.10847330D+02 $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ ************************************ rotation-diffraction summed probabilities ************************************ v probability av edif av erot 0 0.1001419E+01 0.5134090E-01 0.1421346E+00 1 0.5346979E-07 0.1247632E-01 0.1787572E-01 ************************************ diffraction summed probabilities ************************************ v irot j m probability 0 21 0 0 0.6676848E-03 0 13 2 -2 0.1267370E-03 0 17 2 -1 0.1801869E-03 0 22 2 0 0.8799943E-03 0 26 2 1 0.2745036E-02 0 30 2 2 0.9017959E-02 0 7 4 -4 0.8568708E-06 0 10 4 -3 0.1682530E-05 0 14 4 -2 0.1214364E-04 0 18 4 -1 0.8273182E-04 0 23 4 0 0.7692549E-03 0 27 4 1 0.7267501E-02 0 31 4 2 0.5664749E-01 0 34 4 3 0.2426278E+00 0 37 4 4 0.6754673E+00 0 3 6 -6 0.1782890E-08 0 5 6 -5 0.1920036E-08 0 8 6 -4 0.6591068E-08 0 11 6 -3 0.2482810E-07 0 15 6 -2 0.1099568E-06 0 19 6 -1 0.9493324E-06 0 24 6 0 0.9403000E-05 0 28 6 1 0.7442117E-04 0 32 6 2 0.1613750E-03 0 35 6 3 0.7371825E-03 0 38 6 4 0.3439146E-02 0 40 6 5 0.4534638E-03 0 42 6 6 0.4640149E-04 0 1 8 -8 0.2200690E-11 0 2 8 -7 0.5302379E-11 0 4 8 -6 0.1128535E-10 0 6 8 -5 0.2912999E-10 0 9 8 -4 0.4969441E-10 0 12 8 -3 0.1589943E-09 0 16 8 -2 0.5711363E-09 0 20 8 -1 0.2720895E-08 0 25 8 0 0.1055076E-07 0 29 8 1 0.5850829E-07 0 33 8 2 0.1248076E-06 0 36 8 3 0.1839702E-06 0 39 8 4 0.5185158E-06 0 41 8 5 0.3329868E-06 0 43 8 6 0.9666208E-06 0 44 8 7 0.1961475E-06 0 45 8 8 0.2526086E-06 1 21 0 0 0.3138728E-07 1 13 2 -2 0.4308715E-08 1 17 2 -1 0.8435434E-09 1 22 2 0 0.1139745E-08 1 26 2 1 0.1939374E-08 1 30 2 2 0.1385113E-07 1 7 4 -4 0.0000000E+00 1 10 4 -3 0.0000000E+00 1 14 4 -2 0.0000000E+00 1 18 4 -1 0.0000000E+00 1 23 4 0 0.0000000E+00 1 27 4 1 0.0000000E+00 1 31 4 2 0.0000000E+00 1 34 4 3 0.0000000E+00 1 37 4 4 0.0000000E+00 1 3 6 -6 0.0000000E+00 1 5 6 -5 0.0000000E+00 1 8 6 -4 0.0000000E+00 1 11 6 -3 0.0000000E+00 1 15 6 -2 0.0000000E+00 1 19 6 -1 0.0000000E+00 1 24 6 0 0.0000000E+00 1 28 6 1 0.0000000E+00 1 32 6 2 0.0000000E+00 1 35 6 3 0.0000000E+00 1 38 6 4 0.0000000E+00 1 40 6 5 0.0000000E+00 1 42 6 6 0.0000000E+00 1 1 8 -8 0.0000000E+00 1 2 8 -7 0.0000000E+00 1 4 8 -6 0.0000000E+00 1 6 8 -5 0.0000000E+00 1 9 8 -4 0.0000000E+00 1 12 8 -3 0.0000000E+00 1 16 8 -2 0.0000000E+00 1 20 8 -1 0.0000000E+00 1 25 8 0 0.0000000E+00 1 29 8 1 0.0000000E+00 1 33 8 2 0.0000000E+00 1 36 8 3 0.0000000E+00 1 39 8 4 0.0000000E+00 1 41 8 5 0.0000000E+00 1 43 8 6 0.0000000E+00 1 44 8 7 0.0000000E+00 1 45 8 8 0.0000000E+00 ************************************ probabilities as function of diffraction order ************************************ v, j, mj = 0 0 0 0 0.1050055E-11 1 0.1529709E-03 2 0.1597900E-03 3 0.2277982E-03 4 0.9742217E-04 5 0.2358644E-04 6 0.5490890E-05 7 0.5838566E-06 8 0.4046640E-07 9 0.1960437E-08 v, j, mj = 0 2 -2 0 0.3013155E-04 1 0.2128323E-04 2 0.5648950E-04 3 0.1439830E-04 4 0.3970651E-05 5 0.3667119E-06 6 0.6617616E-07 7 0.2086491E-07 8 0.9601232E-08 9 0.4583302E-09 v, j, mj = 0 2 -1 0 0.5596496E-13 1 0.1662982E-04 2 0.1158138E-03 3 0.3878908E-04 4 0.6058149E-05 5 0.2436743E-05 6 0.3714451E-06 7 0.5189156E-07 8 0.3517962E-07 9 0.7431175E-09 v, j, mj = 0 2 0 0 0.2044593E-11 1 0.2048077E-03 2 0.3914400E-03 3 0.2270192E-03 4 0.4582320E-04 5 0.9368802E-05 6 0.1321237E-05 7 0.1742726E-06 8 0.3871217E-07 9 0.1236885E-08 v, j, mj = 0 2 1 0 0.1157908E-05 1 0.3435362E-03 2 0.5768656E-03 3 0.9172861E-03 4 0.7460226E-03 5 0.1538384E-03 6 0.6152582E-05 7 0.1267391E-06 8 0.4889850E-07 9 0.1335494E-08 v, j, mj = 0 2 2 0 0.7679640E-11 1 0.2518085E-02 2 0.1262633E-02 3 0.1278623E-02 4 0.2018842E-02 5 0.1763525E-02 6 0.1734976E-03 7 0.2670817E-05 8 0.8196384E-07 9 0.6140016E-09 v, j, mj = 0 4 -4 0 0.1305378E-13 1 0.6503762E-06 2 0.8996226E-07 3 0.7962477E-07 4 0.9085114E-08 5 0.9830503E-08 6 0.9704865E-08 7 0.6660192E-08 8 0.1626902E-08 9 0.0000000E+00 v, j, mj = 0 4 -3 0 0.2333364E-13 1 0.7781968E-06 2 0.2565916E-06 3 0.5695306E-06 4 0.2626323E-07 5 0.2426231E-07 6 0.1106337E-07 7 0.1258809E-07 8 0.4034401E-08 9 0.0000000E+00 v, j, mj = 0 4 -2 0 0.6167172E-06 1 0.8529886E-06 2 0.6543325E-05 3 0.3800004E-05 4 0.2072801E-06 5 0.6662068E-07 6 0.3569850E-07 7 0.1600536E-07 8 0.5003984E-08 9 0.0000000E+00 v, j, mj = 0 4 -1 0 0.7646157E-13 1 0.1142393E-05 2 0.4143298E-04 3 0.3604188E-04 4 0.3835590E-05 5 0.1398661E-06 6 0.4972100E-07 7 0.7224260E-07 8 0.1714904E-07 9 0.0000000E+00 v, j, mj = 0 4 0 0 0.1043309E-11 1 0.1808365E-04 2 0.4049867E-03 3 0.2982828E-03 4 0.4586304E-04 5 0.1811994E-05 6 0.1555998E-06 7 0.6623826E-07 8 0.4807018E-08 9 0.0000000E+00 v, j, mj = 0 4 1 0 0.4700849E-06 1 0.4837132E-03 2 0.3195448E-02 3 0.3023038E-02 4 0.5411093E-03 5 0.2325310E-04 6 0.2866265E-06 7 0.1791597E-06 8 0.3888304E-08 9 0.0000000E+00 v, j, mj = 0 4 2 0 0.1735613E-11 1 0.2090453E-02 2 0.2056288E-01 3 0.2633941E-01 4 0.7201754E-02 5 0.4480035E-03 6 0.4780859E-05 7 0.2047213E-06 8 0.2545297E-08 9 0.0000000E+00 v, j, mj = 0 4 3 0 0.3043046E-13 1 0.7377308E-02 2 0.5207396E-01 3 0.1351044E+00 4 0.4455621E-01 5 0.3448696E-02 6 0.6705425E-04 7 0.1382351E-06 8 0.4600261E-08 9 0.0000000E+00 v, j, mj = 0 4 4 0 0.9015596E-02 1 0.3015645E+00 2 0.7254219E-01 3 0.1312679E+00 4 0.1415393E+00 5 0.1915485E-01 6 0.3813025E-03 7 0.1655292E-05 8 0.1521121E-08 9 0.0000000E+00 v, j, mj = 0 6 -6 0 0.4423736E-14 1 0.9542623E-10 2 0.1391309E-09 3 0.3645981E-09 4 0.1911850E-09 5 0.3933313E-09 6 0.5992139E-09 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 -5 0 0.3007182E-10 1 0.2114602E-09 2 0.9754723E-10 3 0.1500929E-09 4 0.3331133E-09 5 0.7139207E-09 6 0.3838301E-09 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 -4 0 0.3763786E-16 1 0.2186933E-08 2 0.5629224E-09 3 0.4688968E-09 4 0.8823925E-09 5 0.8837297E-09 6 0.1606193E-08 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 -3 0 0.1031065E-14 1 0.1142320E-08 2 0.1409825E-08 3 0.4387523E-08 4 0.3924426E-08 5 0.8374591E-08 6 0.5589419E-08 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 -2 0 0.4373907E-08 1 0.1363597E-07 2 0.2743481E-07 3 0.1637406E-07 4 0.2173660E-07 5 0.1172877E-07 6 0.1467264E-07 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 -1 0 0.2492880E-14 1 0.2099963E-07 2 0.3322332E-06 3 0.4601382E-06 4 0.3984925E-07 5 0.7616855E-07 6 0.1994361E-07 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 0 0 0.2171153E-13 1 0.4053248E-07 2 0.4275194E-05 3 0.4594221E-05 4 0.3433551E-06 5 0.8936129E-07 6 0.6033658E-07 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 1 0 0.2576419E-09 1 0.4359922E-05 2 0.3577775E-04 3 0.2956076E-04 4 0.4537896E-05 5 0.1487207E-06 6 0.3586619E-07 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 2 0 0.3043416E-13 1 0.6739081E-05 2 0.5779865E-04 3 0.7960836E-04 4 0.1647837E-04 5 0.6642505E-06 6 0.8630638E-07 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 3 0 0.1573274E-14 1 0.5152001E-03 2 0.1256467E-03 3 0.6573691E-04 4 0.2905674E-04 5 0.1372898E-05 6 0.1691231E-06 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 4 0 0.1147789E-03 1 0.1924472E-02 2 0.1240460E-02 3 0.1409667E-03 4 0.1755417E-04 5 0.8855785E-06 6 0.2820496E-07 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 5 0 0.5089119E-14 1 0.1701897E-03 2 0.2434250E-03 3 0.3850105E-04 4 0.6907948E-06 5 0.4626933E-06 6 0.1945269E-06 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 6 0 0.2166614E-12 1 0.2163951E-04 2 0.1854871E-04 3 0.4431020E-05 4 0.1464981E-05 5 0.2228536E-06 6 0.9441490E-07 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 8 -8 0 0.8846908E-13 1 0.5412210E-12 2 0.1207264E-11 3 0.3637353E-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 0.1037326E-15 1 0.9790156E-12 2 0.2302969E-11 3 0.2020291E-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 0.1013983E-16 1 0.3288872E-12 2 0.6578360E-11 3 0.4378097E-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 0.1674056E-12 1 0.1825922E-11 2 0.1986113E-10 3 0.7275532E-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 -4 0 0.3714706E-17 1 0.9519630E-11 2 0.2815859E-10 3 0.1201618E-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 -3 0 0.7437191E-17 1 0.2653311E-10 2 0.6329555E-10 3 0.6916568E-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 0.7390843E-11 1 0.1331229E-09 2 0.1108344E-09 3 0.3197882E-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 0.2025491E-17 1 0.1908360E-09 2 0.3651048E-09 3 0.2164955E-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 0.1438660E-16 1 0.4977586E-09 2 0.1539467E-08 3 0.8513539E-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 0.1273536E-08 1 0.1946140E-08 2 0.1126008E-07 3 0.4402854E-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 0.5182903E-16 1 0.1483287E-07 2 0.3821676E-07 3 0.7175796E-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 3 0 0.2869024E-16 1 0.1992715E-07 2 0.1311117E-06 3 0.3293141E-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 0.5889630E-07 1 0.2318902E-06 2 0.1613041E-06 3 0.6642531E-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 0.5952658E-16 1 0.7211697E-07 2 0.1327442E-06 3 0.1281256E-06 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 8 6 0 0.2193960E-16 1 0.2897687E-06 2 0.1190776E-06 3 0.5577745E-06 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 8 7 0 0.2846228E-08 1 0.1910411E-07 2 0.6113327E-07 3 0.1130639E-06 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 8 8 0 0.2436195E-16 1 0.1910911E-06 2 0.4168766E-07 3 0.1982988E-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 0 0 0 0.2572386E-17 1 0.2175737E-07 2 0.7579035E-08 3 0.2050869E-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 0.4051002E-08 1 0.2444589E-09 2 0.1325434E-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 2 -1 0 0.5393608E-18 1 0.8068871E-09 2 0.3665632E-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 2 0 0 0.8935472E-17 1 0.1071547E-08 2 0.6819844E-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 2 1 0 0.1122396E-10 1 0.1851461E-08 2 0.7668956E-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 2 2 0 0.6000301E-16 1 0.1372694E-07 2 0.1241979E-09 3 0.0000000E+00 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 sum of the probabilities = 1.0014195 average vibrational energy (ev) = 0.000000 average rotational energy (ev) = 0.142135 average diffraction energy (ev) = 0.051341 the reaction probability = -0.1419537D-02 $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ total energy = -0.42509360D+01 trans energy = 0.49285714D+00 trans energy in z = 0.49285714D+00 total momentum = 0.11536724D+02 $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ ************************************ rotation-diffraction summed probabilities ************************************ v probability av edif av erot 0 0.9996028E+00 0.5375656E-01 0.1410687E+00 1 0.1123343E-06 0.3013624E-01 0.3588540E-01 ************************************ diffraction summed probabilities ************************************ v irot j m probability 0 21 0 0 0.2578648E-02 0 13 2 -2 0.8538794E-03 0 17 2 -1 0.4357571E-03 0 22 2 0 0.2071400E-02 0 26 2 1 0.5983734E-02 0 30 2 2 0.1819811E-01 0 7 4 -4 0.1182303E-04 0 10 4 -3 0.6891121E-05 0 14 4 -2 0.8080318E-04 0 18 4 -1 0.2963062E-03 0 23 4 0 0.2062339E-02 0 27 4 1 0.1422227E-01 0 31 4 2 0.8121775E-01 0 34 4 3 0.2453441E+00 0 37 4 4 0.6169798E+00 0 3 6 -6 0.3156511E-08 0 5 6 -5 0.6353255E-08 0 8 6 -4 0.4077860E-07 0 11 6 -3 0.1047906E-06 0 15 6 -2 0.7741710E-06 0 19 6 -1 0.7020644E-05 0 24 6 0 0.4889884E-04 0 28 6 1 0.2121246E-03 0 32 6 2 0.2535931E-03 0 35 6 3 0.2793784E-02 0 38 6 4 0.4203561E-02 0 40 6 5 0.1615769E-02 0 42 6 6 0.1185748E-03 0 1 8 -8 0.3696888E-10 0 2 8 -7 0.4571105E-10 0 4 8 -6 0.1488880E-09 0 6 8 -5 0.3254074E-09 0 9 8 -4 0.6208182E-09 0 12 8 -3 0.1013150E-08 0 16 8 -2 0.3864458E-08 0 20 8 -1 0.1008788E-07 0 25 8 0 0.2060601E-07 0 29 8 1 0.1404050E-06 0 33 8 2 0.9026930E-07 0 36 8 3 0.8773202E-06 0 39 8 4 0.2154170E-06 0 41 8 5 0.1067524E-05 0 43 8 6 0.1712890E-05 0 44 8 7 0.4683716E-06 0 45 8 8 0.2599020E-06 1 21 0 0 0.1920063E-07 1 13 2 -2 0.2845958E-07 1 17 2 -1 0.5871587E-08 1 22 2 0 0.6314584E-08 1 26 2 1 0.1987246E-07 1 30 2 2 0.3261548E-07 1 7 4 -4 0.0000000E+00 1 10 4 -3 0.0000000E+00 1 14 4 -2 0.0000000E+00 1 18 4 -1 0.0000000E+00 1 23 4 0 0.0000000E+00 1 27 4 1 0.0000000E+00 1 31 4 2 0.0000000E+00 1 34 4 3 0.0000000E+00 1 37 4 4 0.0000000E+00 1 3 6 -6 0.0000000E+00 1 5 6 -5 0.0000000E+00 1 8 6 -4 0.0000000E+00 1 11 6 -3 0.0000000E+00 1 15 6 -2 0.0000000E+00 1 19 6 -1 0.0000000E+00 1 24 6 0 0.0000000E+00 1 28 6 1 0.0000000E+00 1 32 6 2 0.0000000E+00 1 35 6 3 0.0000000E+00 1 38 6 4 0.0000000E+00 1 40 6 5 0.0000000E+00 1 42 6 6 0.0000000E+00 1 1 8 -8 0.0000000E+00 1 2 8 -7 0.0000000E+00 1 4 8 -6 0.0000000E+00 1 6 8 -5 0.0000000E+00 1 9 8 -4 0.0000000E+00 1 12 8 -3 0.0000000E+00 1 16 8 -2 0.0000000E+00 1 20 8 -1 0.0000000E+00 1 25 8 0 0.0000000E+00 1 29 8 1 0.0000000E+00 1 33 8 2 0.0000000E+00 1 36 8 3 0.0000000E+00 1 39 8 4 0.0000000E+00 1 41 8 5 0.0000000E+00 1 43 8 6 0.0000000E+00 1 44 8 7 0.0000000E+00 1 45 8 8 0.0000000E+00 ************************************ probabilities as function of diffraction order ************************************ v, j, mj = 0 0 0 0 0.4012575E-11 1 0.2437896E-03 2 0.3171204E-03 3 0.9437533E-03 4 0.7284408E-03 5 0.2821435E-03 6 0.5824831E-04 7 0.5048442E-05 8 0.1000383E-06 9 0.4106661E-08 v, j, mj = 0 2 -2 0 0.1585094E-03 1 0.1463783E-03 2 0.3148412E-03 3 0.1318122E-03 4 0.7888222E-04 5 0.2102118E-04 6 0.2396557E-05 7 0.3037230E-07 8 0.7177909E-08 9 0.6964233E-09 v, j, mj = 0 2 -1 0 0.1890918E-12 1 0.3441802E-04 2 0.2662079E-03 3 0.7900223E-04 4 0.3746378E-04 5 0.1557357E-04 6 0.2921065E-05 7 0.1361205E-06 8 0.3177685E-07 9 0.2612037E-08 v, j, mj = 0 2 0 0 0.7931157E-11 1 0.5802816E-03 2 0.8382538E-03 3 0.4130547E-03 4 0.1622625E-03 5 0.6105589E-04 6 0.1511204E-04 7 0.1321786E-05 8 0.5339010E-07 9 0.4363890E-08 v, j, mj = 0 2 1 0 0.1531681E-05 1 0.4731730E-03 2 0.5820277E-03 3 0.1808606E-02 4 0.2195508E-02 5 0.8573463E-03 6 0.6439663E-04 7 0.1102657E-05 8 0.3853371E-07 9 0.3461518E-08 v, j, mj = 0 2 2 0 0.3733519E-10 1 0.2702625E-02 2 0.2037306E-02 3 0.2717068E-02 4 0.4388989E-02 5 0.5169889E-02 6 0.1144780E-02 7 0.3720985E-04 8 0.2382627E-06 9 0.3010017E-08 v, j, mj = 0 4 -4 0 0.4819256E-14 1 0.7098591E-05 2 0.2565975E-05 3 0.1737002E-05 4 0.3819309E-06 5 0.1411345E-07 6 0.1393594E-07 7 0.8268848E-08 8 0.3211154E-08 9 0.0000000E+00 v, j, mj = 0 4 -3 0 0.1008554E-12 1 0.2249781E-05 2 0.1416821E-05 3 0.2901424E-05 4 0.1711680E-06 5 0.1020463E-06 6 0.2481393E-07 7 0.1808158E-07 8 0.6986030E-08 9 0.0000000E+00 v, j, mj = 0 4 -2 0 0.1357643E-04 1 0.7434175E-05 2 0.3764611E-04 3 0.2074921E-04 4 0.7127512E-06 5 0.5377160E-06 6 0.1279896E-06 7 0.1205815E-07 8 0.6740285E-08 9 0.0000000E+00 v, j, mj = 0 4 -1 0 0.3626987E-12 1 0.1083824E-04 2 0.1707288E-03 3 0.1075867E-03 4 0.6756142E-05 5 0.2516153E-06 6 0.7995379E-07 7 0.5549181E-07 8 0.9265672E-08 9 0.0000000E+00 v, j, mj = 0 4 0 0 0.6063411E-11 1 0.1222133E-03 2 0.1305763E-02 3 0.5588386E-03 4 0.7254173E-04 5 0.2671478E-05 6 0.2163562E-06 7 0.8245528E-07 8 0.1159265E-07 9 0.0000000E+00 v, j, mj = 0 4 1 0 0.2049135E-05 1 0.1400195E-02 2 0.6596454E-02 3 0.5211977E-02 4 0.9620871E-03 5 0.4783927E-04 6 0.1488945E-05 7 0.1633705E-06 8 0.1203139E-07 9 0.0000000E+00 v, j, mj = 0 4 2 0 0.8727595E-11 1 0.3914055E-02 2 0.2964077E-01 3 0.3496052E-01 4 0.1141347E-01 5 0.1258412E-02 6 0.3026711E-04 7 0.2397862E-06 8 0.1337512E-07 9 0.0000000E+00 v, j, mj = 0 4 3 0 0.6591021E-13 1 0.1520386E-01 2 0.3983346E-01 3 0.1200540E+00 4 0.6218810E-01 5 0.7802134E-02 6 0.2606855E-03 7 0.1865036E-05 8 0.9675795E-08 9 0.0000000E+00 v, j, mj = 0 4 4 0 0.9215238E-02 1 0.2954525E+00 2 0.8710749E-01 3 0.6831873E-01 4 0.1204552E+00 5 0.3471255E-01 6 0.1707019E-02 7 0.1118760E-04 8 0.2235900E-07 9 0.0000000E+00 v, j, mj = 0 6 -6 0 0.2226525E-13 1 0.2574407E-09 2 0.8244999E-09 3 0.4860295E-09 4 0.6676446E-09 5 0.3461951E-09 6 0.4242170E-09 7 0.1504621E-09 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 -5 0 0.3009943E-10 1 0.1829522E-08 2 0.1107098E-08 3 0.5242634E-09 4 0.9162738E-09 5 0.6159020E-09 6 0.8226791E-09 7 0.5074169E-09 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 -4 0 0.7485667E-16 1 0.2837893E-07 2 0.2509786E-08 3 0.3552657E-08 4 0.1899326E-08 5 0.1125244E-08 6 0.2141781E-08 7 0.1170873E-08 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 -3 0 0.8708262E-14 1 0.1966739E-07 2 0.2718788E-07 3 0.3546539E-07 4 0.7160386E-08 5 0.7357846E-08 6 0.5988610E-08 7 0.1963097E-08 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 -2 0 0.1111881E-07 1 0.5611182E-07 2 0.2697938E-06 3 0.3308696E-06 4 0.5479841E-07 5 0.1793148E-07 6 0.2640049E-07 7 0.7146565E-08 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 -1 0 0.1320341E-13 1 0.2339854E-06 2 0.2967703E-05 3 0.3318815E-05 4 0.4053703E-06 5 0.5845402E-07 6 0.2764263E-07 7 0.8673654E-08 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 0 0 0.1606660E-12 1 0.3514595E-06 2 0.2537647E-04 3 0.2022849E-04 4 0.2665679E-05 5 0.2088415E-06 6 0.5539145E-07 7 0.1250430E-07 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 1 0 0.1908260E-07 1 0.1739823E-04 2 0.9051676E-04 3 0.8739837E-04 4 0.1591509E-04 5 0.8342689E-06 6 0.3329035E-07 7 0.9534642E-08 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 2 0 0.2375380E-12 1 0.4066636E-04 2 0.1628804E-04 3 0.1371949E-03 4 0.5447509E-04 5 0.4838027E-05 6 0.1137175E-06 7 0.1697307E-07 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 3 0 0.9853682E-14 1 0.1604656E-02 2 0.9426779E-03 3 0.1506845E-03 4 0.8711760E-04 5 0.8402036E-05 6 0.2183489E-06 7 0.2672090E-07 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 4 0 0.4192667E-03 1 0.2147436E-02 2 0.1410110E-02 3 0.1807380E-03 4 0.3959214E-04 5 0.6292898E-05 6 0.1181141E-06 7 0.7566308E-08 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 5 0 0.3504078E-13 1 0.1933754E-03 2 0.9607080E-03 3 0.4145542E-03 4 0.4584249E-04 5 0.9835358E-06 6 0.2421202E-06 7 0.6274287E-07 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 6 6 0 0.1815276E-11 1 0.6371244E-04 2 0.2099582E-04 3 0.1486107E-04 4 0.1851128E-04 5 0.3479316E-06 6 0.1273033E-06 7 0.1896863E-07 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 8 -8 0 0.6634071E-11 1 0.7383796E-11 2 0.9838039E-11 3 0.8278092E-11 4 0.4834886E-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 0.3688897E-16 1 0.3331468E-11 2 0.8912110E-11 3 0.1663562E-10 4 0.1683182E-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 0.1593840E-16 1 0.1655096E-10 2 0.2474314E-10 3 0.6437037E-10 4 0.4322351E-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 0.4721320E-12 1 0.5438222E-10 2 0.7646651E-10 3 0.9811851E-10 4 0.9596807E-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 0.1104874E-15 1 0.2080745E-09 2 0.9798989E-10 3 0.1065251E-09 4 0.2082286E-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 0.1093988E-17 1 0.1603941E-09 2 0.2702018E-09 3 0.3370149E-09 4 0.2455389E-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 0.2112654E-10 1 0.2074160E-09 2 0.1104980E-08 3 0.7447658E-09 4 0.1786170E-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 0.2180660E-16 1 0.1382689E-08 2 0.2980297E-08 3 0.2034061E-08 4 0.3690828E-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 0.9872731E-16 1 0.7226198E-09 2 0.5872355E-08 3 0.5784063E-08 4 0.8226971E-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 0.5849163E-09 1 0.3626470E-08 2 0.2115294E-07 3 0.5401550E-07 4 0.6102515E-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 0.3194478E-16 1 0.8199466E-08 2 0.3910553E-07 3 0.1493584E-07 4 0.2802846E-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 0.6253709E-17 1 0.2091252E-06 2 0.3475156E-06 3 0.2325937E-06 4 0.8808568E-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 0.2998819E-07 1 0.3791376E-07 2 0.3686902E-07 3 0.5353457E-07 4 0.5711145E-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 5 0 0.4281154E-16 1 0.1526732E-06 2 0.5031522E-06 3 0.2997641E-06 4 0.1119344E-06 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 8 6 0 0.2418271E-15 1 0.3972594E-06 2 0.8003221E-06 3 0.4433566E-06 4 0.7195236E-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 7 0 0.1067473E-08 1 0.1478923E-06 2 0.7380447E-07 3 0.1439262E-06 4 0.1016812E-06 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 v, j, mj = 0 8 8 0 0.4448230E-15 1 0.1061191E-06 2 0.1225991E-06 3 0.1990305E-07 4 0.1128072E-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 0 0 0 0.6532580E-16 1 0.2442665E-08 2 0.5220952E-08 3 0.6518854E-08 4 0.5018160E-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 0.5217543E-08 1 0.1223179E-07 2 0.9797678E-08 3 0.1212572E-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 -1 0 0.1640730E-16 1 0.1213037E-08 2 0.1980329E-08 3 0.2678222E-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 0 0 0.2782294E-16 1 0.2705640E-08 2 0.1872258E-08 3 0.1736687E-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 1 0 0.4436860E-08 1 0.6974440E-08 2 0.4692121E-08 3 0.3769043E-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 0.6928307E-17 1 0.1300309E-07 2 0.7680041E-08 3 0.1193236E-07 4 0.0000000E+00 5 0.0000000E+00 6 0.0000000E+00 7 0.0000000E+00 8 0.0000000E+00 9 0.0000000E+00 sum of the probabilities = 0.9996029 average vibrational energy (ev) = 0.000000 average rotational energy (ev) = 0.141069 average diffraction energy (ev) = 0.053757 the reaction probability = 0.3971359D-03 etrans(icomin)= 0.151114 etrans(icomax)= 0.548327 etrans= 0.550000 CPU TIMES Total computation 151017.1474 (a) ... Propagating the wavefunction 148352.7294 (b) Setup time 2293.5026 Saving the wave function for rerun 53.1061 Calculating averages 9.3918 Calculating and saving BK-coeffs 11.7230 Asymptotic analysis 2.7412 Saving the flux coefficients 0.0000 Flux analysis 0.0000 ----------------------------------------------------- Sum 150723.1942 (a) ... FFTs along X and Y 5856.3051 Kinetic energy operation along Z 46391.2921 Kinetic energy operation along r 37771.5062 Potential energy multiplication 14505.3507 Legengre transforms 35234.3258 Shifting the wavefunction 3338.3006 Kinetic energy multiplications (xy) 632.7522 Absorbing the wavefunction 724.4978 Projection formalism 20.6982 Operations on specular grid 0.2136 ----------------------------------------------------- Sum 144475.2423 (b) ... Potential initialisation time 0.0000 Potential setup time 2262.1409 FFTs along X 3093.6734 FFTs along Y 2762.6317 Time spent on FGH for asympwf 0.5013 Ending date and time: Tue Jul 23 01:10:47 CEST 2019