Execution on n0149.lr6 ---------------------------------------------------------------------- ePolyScat Version E3 ---------------------------------------------------------------------- Authors: R. R. Lucchese, N. Sanna, A. P. P. Natalense, and F. A. Gianturco https://epolyscat.droppages.com Please cite the following two papers when reporting results obtained with this program F. A. Gianturco, R. R. Lucchese, and N. Sanna, J. Chem. Phys. 100, 6464 (1994). A. P. P. Natalense and R. R. Lucchese, J. Chem. Phys. 111, 5344 (1999). ---------------------------------------------------------------------- Starting at 2022-01-14 17:35:32.816 (GMT -0800) Using 20 processors Current git commit sha-1 836b26dfd5ffae0073e0f736b518bccf827345c3 ---------------------------------------------------------------------- + Start of Input Records # # input file for test26 # # electron scattering from N2O in C-inf-v symmetry # LMax 15 # maximum l to be used for wave functions EMax 50.0 # EMax, maximum asymptotic energy in eV EngForm # Energy formulas 0 0 # charge, formula type VCorr 'PZ' FegeEng 11.0 # Energy correction (in eV) used in the fege potential LMaxK 5 # Maximum l in the K matirx Convert '/global/home/users/rlucchese/Applications/ePolyScat/tests/test26.molden2012' 'molden' GetBlms ExpOrb GetPot ScatEng 0.5 1.0 ScatContSym 'S' # Scattering symmetry Scat ScatContSym 'A2' # Scattering symmetry Scat ScatContSym 'B1' # Scattering symmetry Scat ScatContSym 'B2' # Scattering symmetry Scat ScatContSym 'P' # Scattering symmetry Scat ScatContSym 'D' # Scattering symmetry Scat ScatContSym 'F' # Scattering symmetry Scat ScatContSym 'G' # Scattering symmetry Scat TotalCrossSection + End of input reached + Data Record LMax - 15 + Data Record EMax - 50.0 + Data Record EngForm - 0 0 + Data Record VCorr - 'PZ' + Data Record FegeEng - 11.0 + Data Record LMaxK - 5 + Command Convert + '/global/home/users/rlucchese/Applications/ePolyScat/tests/test26.molden2012' 'molden' ---------------------------------------------------------------------- MoldenCnv - Molden (from Molpro and OpenMolcas) conversion program ---------------------------------------------------------------------- Expansion center is (in Angstroms) - 0.0000000000 0.0000000000 0.0000000000 Conversion using molden Changing the conversion factor for Bohr to Angstroms New Value is 0.5291772090000000 Convert from Angstroms to Bohr radii Found 165 basis functions Selecting orbitals Number of orbitals selected is 11 Selecting 1 1 SymOrb = 1.1 Ene = -20.6585 Spin =Alpha Occup = 2.000000 Selecting 2 2 SymOrb = 2.1 Ene = -15.8462 Spin =Alpha Occup = 2.000000 Selecting 3 3 SymOrb = 3.1 Ene = -15.6997 Spin =Alpha Occup = 2.000000 Selecting 4 4 SymOrb = 4.1 Ene = -1.6145 Spin =Alpha Occup = 2.000000 Selecting 5 5 SymOrb = 5.1 Ene = -1.4241 Spin =Alpha Occup = 2.000000 Selecting 6 6 SymOrb = 6.1 Ene = -0.8343 Spin =Alpha Occup = 2.000000 Selecting 7 7 SymOrb = 1.3 Ene = -0.7633 Spin =Alpha Occup = 2.000000 Selecting 8 8 SymOrb = 1.2 Ene = -0.7633 Spin =Alpha Occup = 2.000000 Selecting 9 9 SymOrb = 7.1 Ene = -0.6990 Spin =Alpha Occup = 2.000000 Selecting 10 10 SymOrb = 2.2 Ene = -0.4918 Spin =Alpha Occup = 2.000000 Selecting 11 11 SymOrb = 2.3 Ene = -0.4918 Spin =Alpha Occup = 2.000000 Atoms found 3 Coordinates in Angstroms Z = 7 ZS = 7 r = 0.0000000000 0.0000000000 -1.1996367307 Z = 7 ZS = 7 r = 0.0000000000 0.0000000000 -0.0714367307 Z = 8 ZS = 8 r = 0.0000000000 0.0000000000 1.1127632693 Maximum distance from expansion center is 1.1996367307 + Command GetBlms + ---------------------------------------------------------------------- GetPGroup - determine point group from geometry ---------------------------------------------------------------------- ############################################################################# Expansion center is not at the center of charge For high symmetry systems, a better expansion point may be 0.0000000000 0.0000000000 0.0002087238 ############################################################################# Found point group CAv Reduce angular grid using nthd = 1 nphid = 4 Found point group for abelian subgroup C2v Time Now = 0.0603 Delta time = 0.0603 End GetPGroup List of unique axes N Vector Z R 1 0.00000 0.00000 1.00000 7 1.19964 7 0.07144 8 1.11276 List of corresponding x axes N Vector 1 1.00000 0.00000 0.00000 Computed default value of LMaxA = 13 Determining angular grid in GetAxMax LMax = 15 LMaxA = 13 LMaxAb = 30 MMax = 3 MMaxAbFlag = 2 For axis 1 mvals: 0 1 2 3 4 5 6 7 8 9 10 11 12 13 3 3 On the double L grid used for products For axis 1 mvals: 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 16 16 6 6 ---------------------------------------------------------------------- SymGen - generate symmetry adapted functions ---------------------------------------------------------------------- Point group is CAv LMax 15 The dimension of each irreducable representation is S ( 1) A2 ( 1) B1 ( 1) B2 ( 1) P ( 2) D ( 2) F ( 2) G ( 2) Number of symmetry operations in the abelian subgroup (excluding E) = 3 The operations are - 11 16 6 Rep Component Sym Num Num Found Eigenvalues of abelian sub-group S 1 1 20 1 1 1 A2 1 2 4 -1 -1 1 B1 1 3 9 1 -1 -1 B2 1 4 9 -1 1 -1 P 1 5 23 -1 1 -1 P 2 6 23 1 -1 -1 D 1 7 22 -1 -1 1 D 2 8 22 1 1 1 F 1 9 21 -1 1 -1 F 2 10 21 1 -1 -1 G 1 11 18 -1 -1 1 G 2 12 18 1 1 1 Time Now = 0.1839 Delta time = 0.1235 End SymGen Number of partial waves for each l in the full symmetry up to LMaxA S 1 0( 1) 1( 2) 2( 3) 3( 4) 4( 5) 5( 6) 6( 7) 7( 8) 8( 9) 9( 10) 10( 12) 11( 14) 12( 16) 13( 18) A2 1 0( 0) 1( 0) 2( 0) 3( 0) 4( 0) 5( 0) 6( 0) 7( 0) 8( 0) 9( 0) 10( 1) 11( 2) 12( 3) 13( 4) B1 1 0( 0) 1( 0) 2( 0) 3( 0) 4( 0) 5( 1) 6( 2) 7( 3) 8( 4) 9( 5) 10( 6) 11( 7) 12( 8) 13( 9) B2 1 0( 0) 1( 0) 2( 0) 3( 0) 4( 0) 5( 1) 6( 2) 7( 3) 8( 4) 9( 5) 10( 6) 11( 7) 12( 8) 13( 9) P 1 0( 0) 1( 1) 2( 2) 3( 3) 4( 4) 5( 5) 6( 6) 7( 7) 8( 8) 9( 10) 10( 12) 11( 15) 12( 18) 13( 21) P 2 0( 0) 1( 1) 2( 2) 3( 3) 4( 4) 5( 5) 6( 6) 7( 7) 8( 8) 9( 10) 10( 12) 11( 15) 12( 18) 13( 21) D 1 0( 0) 1( 0) 2( 1) 3( 2) 4( 3) 5( 4) 6( 5) 7( 6) 8( 8) 9( 10) 10( 12) 11( 14) 12( 17) 13( 20) D 2 0( 0) 1( 0) 2( 1) 3( 2) 4( 3) 5( 4) 6( 5) 7( 6) 8( 8) 9( 10) 10( 12) 11( 14) 12( 17) 13( 20) F 1 0( 0) 1( 0) 2( 0) 3( 1) 4( 2) 5( 3) 6( 4) 7( 6) 8( 8) 9( 10) 10( 12) 11( 14) 12( 16) 13( 19) F 2 0( 0) 1( 0) 2( 0) 3( 1) 4( 2) 5( 3) 6( 4) 7( 6) 8( 8) 9( 10) 10( 12) 11( 14) 12( 16) 13( 19) G 1 0( 0) 1( 0) 2( 0) 3( 0) 4( 1) 5( 2) 6( 4) 7( 6) 8( 8) 9( 10) 10( 12) 11( 14) 12( 16) 13( 18) G 2 0( 0) 1( 0) 2( 0) 3( 0) 4( 1) 5( 2) 6( 4) 7( 6) 8( 8) 9( 10) 10( 12) 11( 14) 12( 16) 13( 18) ---------------------------------------------------------------------- SymGen - generate symmetry adapted functions ---------------------------------------------------------------------- Point group is C2v LMax 30 The dimension of each irreducable representation is A1 ( 1) A2 ( 1) B1 ( 1) B2 ( 1) Abelian axes 1 1.000000 0.000000 0.000000 2 0.000000 1.000000 0.000000 3 0.000000 0.000000 1.000000 Symmetry operation directions 1 0.000000 0.000000 1.000000 ang = 0 1 type = 0 axis = 3 2 1.000000 0.000000 0.000000 ang = 0 1 type = 1 axis = 1 3 0.000000 1.000000 0.000000 ang = 0 1 type = 1 axis = 2 4 0.000000 0.000000 1.000000 ang = 1 2 type = 2 axis = 3 irep = 1 sym =A1 1 eigs = 1 1 1 1 irep = 2 sym =A2 1 eigs = 1 -1 -1 1 irep = 3 sym =B1 1 eigs = 1 -1 1 -1 irep = 4 sym =B2 1 eigs = 1 1 -1 -1 Number of symmetry operations in the abelian subgroup (excluding E) = 3 The operations are - 2 3 4 Rep Component Sym Num Num Found Eigenvalues of abelian sub-group A1 1 1 222 1 1 1 A2 1 2 191 -1 -1 1 B1 1 3 204 -1 1 -1 B2 1 4 204 1 -1 -1 Time Now = 0.1875 Delta time = 0.0036 End SymGen + Command ExpOrb + In GetRMax, RMaxEps = 0.10000000E-05 RMax = 10.1920597341 Angs ---------------------------------------------------------------------- GenGrid - Generate Radial Grid ---------------------------------------------------------------------- HFacGauss 10.00000 HFacWave 10.00000 GridFac 1 MinExpFac 300.00000 Maximum R in the grid (RMax) = 10.19206 Angs Factors to determine step sizes in the various regions: In regions controlled by Gaussians (HFacGauss) = 10.0 In regions controlled by the wave length (HFacWave) = 10.0 Factor used to control the minimum exponent at each center (MinExpFac) = 300.0 Maximum asymptotic kinetic energy (EMAx) = 50.00000 eV Maximum step size (MaxStep) = 10.19206 Angs Factor to increase grid by (GridFac) = 1 1 Center at = 0.00000 Angs Alpha Max = 0.10000E+01 2 Center at = 0.07144 Angs Alpha Max = 0.14700E+05 3 Center at = 1.11276 Angs Alpha Max = 0.19200E+05 4 Center at = 1.19964 Angs Alpha Max = 0.14700E+05 Generated Grid irg nin ntot step Angs R end Angs 1 8 8 0.24811E-03 0.00198 2 8 16 0.34934E-03 0.00478 3 8 24 0.56228E-03 0.00928 4 8 32 0.75349E-03 0.01531 5 8 40 0.87839E-03 0.02233 6 8 48 0.89299E-03 0.02948 7 8 56 0.82181E-03 0.03605 8 8 64 0.79746E-03 0.04243 9 8 72 0.87999E-03 0.04947 10 8 80 0.10144E-02 0.05759 11 8 88 0.63907E-03 0.06270 12 8 96 0.49076E-03 0.06662 13 8 104 0.44016E-03 0.07015 14 8 112 0.16133E-03 0.07144 15 8 120 0.43646E-03 0.07493 16 8 128 0.46530E-03 0.07865 17 8 136 0.57358E-03 0.08324 18 8 144 0.87025E-03 0.09020 19 8 152 0.13836E-02 0.10127 20 8 160 0.21003E-02 0.11807 21 8 168 0.24487E-02 0.13766 22 8 176 0.30036E-02 0.16169 23 8 184 0.44832E-02 0.19756 24 8 192 0.69972E-02 0.25353 25 8 200 0.11546E-01 0.34590 26 8 208 0.14029E-01 0.45813 27 8 216 0.12903E-01 0.56136 28 8 224 0.12415E-01 0.66068 29 8 232 0.13702E-01 0.77030 30 8 240 0.15828E-01 0.89692 31 8 248 0.98306E-02 0.97556 32 8 256 0.62487E-02 1.02555 33 8 264 0.39719E-02 1.05733 34 8 272 0.25247E-02 1.07753 35 8 280 0.16048E-02 1.09037 36 8 288 0.10201E-02 1.09853 37 8 296 0.64840E-03 1.10371 38 8 304 0.46148E-03 1.10741 39 8 312 0.39438E-03 1.11056 40 8 320 0.27530E-03 1.11276 41 8 328 0.38190E-03 1.11582 42 8 336 0.40714E-03 1.11908 43 8 344 0.50188E-03 1.12309 44 8 352 0.76147E-03 1.12918 45 8 360 0.12106E-02 1.13887 46 8 368 0.19247E-02 1.15427 47 8 376 0.20665E-02 1.17080 48 8 384 0.13135E-02 1.18131 49 8 392 0.83492E-03 1.18798 50 8 400 0.56407E-03 1.19250 51 8 408 0.46335E-03 1.19620 52 8 416 0.42911E-03 1.19964 53 8 424 0.43646E-03 1.20313 54 8 432 0.46530E-03 1.20685 55 8 440 0.57358E-03 1.21144 56 8 448 0.87025E-03 1.21840 57 8 456 0.13836E-02 1.22947 58 8 464 0.21997E-02 1.24707 59 8 472 0.34972E-02 1.27505 60 8 480 0.55601E-02 1.31953 61 8 488 0.88398E-02 1.39025 62 8 496 0.14054E-01 1.50268 63 8 504 0.22344E-01 1.68143 64 8 512 0.31346E-01 1.93220 65 8 520 0.35860E-01 2.21908 66 8 528 0.40238E-01 2.54099 67 8 536 0.44103E-01 2.89381 68 8 544 0.47521E-01 3.27398 69 8 552 0.50548E-01 3.67836 70 8 560 0.53236E-01 4.10425 71 8 568 0.55627E-01 4.54926 72 8 576 0.57759E-01 5.01134 73 8 584 0.59666E-01 5.48866 74 8 592 0.61376E-01 5.97967 75 8 600 0.62914E-01 6.48299 76 8 608 0.64302E-01 6.99740 77 8 616 0.65557E-01 7.52186 78 8 624 0.66696E-01 8.05542 79 8 632 0.67733E-01 8.59729 80 8 640 0.68679E-01 9.14672 81 8 648 0.69545E-01 9.70308 82 8 656 0.61122E-01 10.19206 Time Now = 0.2137 Delta time = 0.0262 End GenGrid ---------------------------------------------------------------------- AngGCt - generate angular functions ---------------------------------------------------------------------- Maximum scattering l (lmax) = 15 Maximum scattering m (mmaxs) = 15 Maximum numerical integration l (lmaxi) = 30 Maximum numerical integration m (mmaxi) = 30 Maximum l to include in the asymptotic region (lmasym) = 13 Parameter used to determine the cutoff points (PCutRd) = 0.10000000E-07 au Maximum E used to determine grid (in eV) = 50.00000 Print flag (iprnfg) = 0 lmasymtyts = 13 Actual value of lmasym found = 13 Number of regions of the same l expansion (NAngReg) = 12 Angular regions 1 L = 2 from ( 1) 0.00025 to ( 7) 0.00174 2 L = 3 from ( 8) 0.00198 to ( 23) 0.00872 3 L = 4 from ( 24) 0.00928 to ( 31) 0.01455 4 L = 5 from ( 32) 0.01531 to ( 39) 0.02145 5 L = 6 from ( 40) 0.02233 to ( 47) 0.02858 6 L = 8 from ( 48) 0.02948 to ( 55) 0.03523 7 L = 10 from ( 56) 0.03605 to ( 63) 0.04163 8 L = 13 from ( 64) 0.04243 to ( 71) 0.04859 9 L = 15 from ( 72) 0.04947 to ( 160) 0.11807 10 L = 13 from ( 161) 0.12052 to ( 215) 0.54846 11 L = 15 from ( 216) 0.56136 to ( 520) 2.21908 12 L = 13 from ( 521) 2.25932 to ( 656) 10.19206 There are 2 angular regions for computing spherical harmonics 1 lval = 13 2 lval = 15 Maximum number of processors is 81 Last grid points by processor WorkExp = 1.500 Proc id = -1 Last grid point = 1 Proc id = 0 Last grid point = 80 Proc id = 1 Last grid point = 112 Proc id = 2 Last grid point = 144 Proc id = 3 Last grid point = 168 Proc id = 4 Last grid point = 208 Proc id = 5 Last grid point = 240 Proc id = 6 Last grid point = 264 Proc id = 7 Last grid point = 296 Proc id = 8 Last grid point = 320 Proc id = 9 Last grid point = 352 Proc id = 10 Last grid point = 376 Proc id = 11 Last grid point = 408 Proc id = 12 Last grid point = 432 Proc id = 13 Last grid point = 464 Proc id = 14 Last grid point = 496 Proc id = 15 Last grid point = 520 Proc id = 16 Last grid point = 552 Proc id = 17 Last grid point = 592 Proc id = 18 Last grid point = 624 Proc id = 19 Last grid point = 656 Time Now = 0.2253 Delta time = 0.0116 End AngGCt ---------------------------------------------------------------------- RotOrb - Determine rotation of degenerate orbitals ---------------------------------------------------------------------- R of maximum density 1 Orig 1 Eng = -20.658500 S 1 at max irg = 328 r = 1.11582 2 Orig 2 Eng = -15.846200 S 1 at max irg = 152 r = 0.10127 3 Orig 3 Eng = -15.699700 S 1 at max irg = 424 r = 1.20313 4 Orig 4 Eng = -1.614500 S 1 at max irg = 232 r = 0.77030 5 Orig 5 Eng = -1.424100 S 1 at max irg = 240 r = 0.89692 6 Orig 6 Eng = -0.834300 S 1 at max irg = 488 r = 1.39025 7 Orig 7 Eng = -0.763300 P 1 at max irg = 336 r = 1.11908 8 Orig 8 Eng = -0.763300 P 2 at max irg = 336 r = 1.11908 9 Orig 9 Eng = -0.699000 S 1 at max irg = 496 r = 1.50268 10 Orig 10 Eng = -0.491800 P 1 at max irg = 400 r = 1.19250 11 Orig 11 Eng = -0.491800 P 2 at max irg = 400 r = 1.19250 Rotation coefficients for orbital 1 grp = 1 S 1 1 1.0000000000 Rotation coefficients for orbital 2 grp = 2 S 1 1 1.0000000000 Rotation coefficients for orbital 3 grp = 3 S 1 1 1.0000000000 Rotation coefficients for orbital 4 grp = 4 S 1 1 1.0000000000 Rotation coefficients for orbital 5 grp = 5 S 1 1 1.0000000000 Rotation coefficients for orbital 6 grp = 6 S 1 1 1.0000000000 Rotation coefficients for orbital 7 grp = 7 P 1 1 -0.0000000000 2 1.0000000000 Rotation coefficients for orbital 8 grp = 7 P 2 1 1.0000000000 2 0.0000000000 Rotation coefficients for orbital 9 grp = 8 S 1 1 1.0000000000 Rotation coefficients for orbital 10 grp = 9 P 1 1 1.0000000000 2 -0.0000000000 Rotation coefficients for orbital 11 grp = 9 P 2 1 0.0000000000 2 1.0000000000 Number of orbital groups and degeneracis are 9 1 1 1 1 1 1 2 1 2 Number of orbital groups and number of electrons when fully occupied 9 2 2 2 2 2 2 4 2 4 Time Now = 0.3092 Delta time = 0.0838 End RotOrb ---------------------------------------------------------------------- ExpOrb - Single Center Expansion Program ---------------------------------------------------------------------- First orbital group to expand (mofr) = 1 Last orbital group to expand (moto) = 9 Orbital 1 of S 1 symmetry normalization integral = 0.81878835 Orbital 2 of S 1 symmetry normalization integral = 0.99998680 Orbital 3 of S 1 symmetry normalization integral = 0.84555174 Orbital 4 of S 1 symmetry normalization integral = 0.99265639 Orbital 5 of S 1 symmetry normalization integral = 0.99186345 Orbital 6 of S 1 symmetry normalization integral = 0.99411081 Orbital 7 of P 1 symmetry normalization integral = 0.99936956 Orbital 8 of S 1 symmetry normalization integral = 0.99648221 Orbital 9 of P 1 symmetry normalization integral = 0.99826747 Time Now = 0.8771 Delta time = 0.5679 End ExpOrb + Command GetPot + ---------------------------------------------------------------------- Den - Electron density construction program ---------------------------------------------------------------------- Total density = 22.00000000 Time Now = 0.8821 Delta time = 0.0050 End Den ---------------------------------------------------------------------- StPot - Compute the static potential from the density ---------------------------------------------------------------------- vasymp = 0.22000000E+02 facnorm = 0.10000000E+01 Time Now = 0.9028 Delta time = 0.0207 Electronic part Time Now = 0.9048 Delta time = 0.0020 End StPot ---------------------------------------------------------------------- vcppol - VCP polarization potential program ---------------------------------------------------------------------- Time Now = 0.9165 Delta time = 0.0116 End VcpPol + Data Record ScatEng - 0.5 1.0 + Data Record ScatContSym - 'S' + Command Scat + ---------------------------------------------------------------------- Fege - FEGE exchange potential construction program ---------------------------------------------------------------------- Off set energy for computing fege eta (ecor) = 0.11000000E+02 eV Do E = 0.50000000E+00 eV ( 0.18374663E-01 AU) Time Now = 0.9238 Delta time = 0.0074 End Fege ---------------------------------------------------------------------- ScatStab - Iterative exchange scattering program (rev. 04/25/2005) ---------------------------------------------------------------------- Unit for output of final k matrices (iukmat) = 60 Symmetry type of scattering solution (symtps) = S 1 Form of the Green's operator used (iGrnType) = 0 Flag for dipole operator (DipoleFlag) = F Maximum l for computed scattering solutions (LMaxK) = 5 Maximum number of iterations (itmax) = 15 Convergence criterion on change in rmsq k matrix (cutkdf) = 0.10000000E-05 Maximum l to include in potential (lpotct) = -1 No exchange flag = F Runge Kutta factor used (RungeKuttaFac) = 4 Error estimate for integrals used in convergence test (EpsIntError) = 0.10000000E-07 General print flag (iprnfg) = 0 Number of integration regions (NIntRegionR) = 40 Factor for number of points in asymptotic region (HFacWaveAsym) = 10.0 Asymptotic cutoff (EpsAsym) = 0.10000000E-06 Asymptotic cutoff type (iAsymCond) = 1 Number of integration regions used = 50 Number of partial waves (np) = 20 Number of asymptotic solutions on the right (NAsymR) = 6 Number of asymptotic solutions on the left (NAsymL) = 6 First solution on left to compute is (NAsymLF) = 1 Last solution on left to compute is (NAsymLL) = 6 Maximum in the asymptotic region (lpasym) = 13 Number of partial waves in the asymptotic region (npasym) = 18 Number of orthogonality constraints (NOrthUse) = 0 Number of different asymptotic potentials = 3 Maximum number of asymptotic partial waves = 196 Found polarization potential Maximum l used in usual function (lmax) = 15 Maximum m used in usual function (LMax) = 15 Maxamum l used in expanding static potential (lpotct) = 30 Maximum l used in exapnding the exchange potential (lmaxab) = 30 Higest l included in the expansion of the wave function (lnp) = 15 Higest l included in the K matrix (lna) = 5 Highest l used at large r (lpasym) = 13 Higest l used in the asymptotic potential (lpzb) = 26 Maximum L used in the homogeneous solution (LMaxHomo) = 13 Number of partial waves in the homogeneous solution (npHomo) = 18 Time Now = 0.9340 Delta time = 0.0102 Energy independent setup Compute solution for E = 0.5000000000 eV Found fege potential Charge on the molecule (zz) = 0.0 Assumed asymptotic polarization is 0.00000000E+00 au stpote at the end of the grid For potential 1 i = 1 lval = 0 1/r^n n = 4 StPot(RMax) = -0.11102230E-14 Asymp Coef = -0.32599331E-09 (eV Angs^(n)) i = 2 lval = 1 1/r^n n = 2 StPot(RMax) = 0.12405682E-02 Asymp Moment = -0.58137297E-01 (e Angs^(n-1)) i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = -0.79956270E-18 Asymp Moment = 0.63649855E-15 (e Angs^(n-1)) i = 4 lval = 2 1/r^n n = 3 StPot(RMax) = 0.48056744E-03 Asymp Moment = -0.38255971E+00 (e Angs^(n-1)) For potential 2 i = 1 exps = -0.77040806E+02 -0.20000000E+01 stpote = -0.16103313E-15 i = 2 exps = -0.77040806E+02 -0.20000000E+01 stpote = -0.16103313E-15 i = 3 exps = -0.77040806E+02 -0.20000000E+01 stpote = -0.16103313E-15 i = 4 exps = -0.77040806E+02 -0.20000000E+01 stpote = -0.16103314E-15 For potential 3 i = 1 exps = -0.10666938E+01 -0.36524419E-01 stpote = -0.25327210E-05 i = 2 exps = -0.10666938E+01 -0.36524419E-01 stpote = -0.25327210E-05 i = 3 exps = -0.10666938E+01 -0.36524419E-01 stpote = -0.25327210E-05 i = 4 exps = -0.10666938E+01 -0.36524419E-01 stpote = -0.25327210E-05 Number of asymptotic regions = 33 Final point in integration = 0.44265103E+03 Angstroms Last asymptotic region is special region for dipole potential Time Now = 3.6059 Delta time = 2.6719 End SolveHomo REAL PART - Final K matrix ROW 1 -0.20385196E+00-0.77713998E-01-0.47391621E-01 0.14379573E-02-0.68233346E-03 -0.13078488E-04 ROW 2 -0.77713998E-01-0.21390754E-01-0.61574105E-01-0.81109892E-02 0.55730715E-04 -0.64370596E-04 ROW 3 -0.47391622E-01-0.61574105E-01-0.42232978E-02-0.38855461E-01-0.41506709E-02 0.49490719E-04 ROW 4 0.14379554E-02-0.81109881E-02-0.38855461E-01-0.79731035E-02-0.28401113E-01 -0.26130828E-02 ROW 5 -0.68233349E-03 0.55730714E-04-0.41506709E-02-0.28401113E-01-0.55075845E-02 -0.22592055E-01 ROW 6 -0.13063862E-04-0.64367694E-04 0.49489995E-04-0.26130827E-02-0.22592055E-01 -0.36698395E-02 eigenphases -0.2460650E+00 -0.6217234E-01 -0.2644128E-01 0.4106082E-02 0.2894138E-01 0.6010996E-01 eigenphase sum-0.241521E+00 scattering length= 1.28497 eps+pi 0.290007E+01 eps+2*pi 0.604166E+01 MaxIter = 9 c.s. = 6.54566570 rmsk= 0.00000003 Abs eps 0.10000000E-05 Rel eps 0.43925747E-05 Time Now = 14.8925 Delta time = 11.2866 End ScatStab ---------------------------------------------------------------------- Fege - FEGE exchange potential construction program ---------------------------------------------------------------------- Off set energy for computing fege eta (ecor) = 0.11000000E+02 eV Do E = 0.10000000E+01 eV ( 0.36749326E-01 AU) Time Now = 14.9020 Delta time = 0.0095 End Fege ---------------------------------------------------------------------- ScatStab - Iterative exchange scattering program (rev. 04/25/2005) ---------------------------------------------------------------------- Unit for output of final k matrices (iukmat) = 60 Symmetry type of scattering solution (symtps) = S 1 Form of the Green's operator used (iGrnType) = 0 Flag for dipole operator (DipoleFlag) = F Maximum l for computed scattering solutions (LMaxK) = 5 Maximum number of iterations (itmax) = 15 Convergence criterion on change in rmsq k matrix (cutkdf) = 0.10000000E-05 Maximum l to include in potential (lpotct) = -1 No exchange flag = F Runge Kutta factor used (RungeKuttaFac) = 4 Error estimate for integrals used in convergence test (EpsIntError) = 0.10000000E-07 General print flag (iprnfg) = 0 Number of integration regions (NIntRegionR) = 40 Factor for number of points in asymptotic region (HFacWaveAsym) = 10.0 Asymptotic cutoff (EpsAsym) = 0.10000000E-06 Asymptotic cutoff type (iAsymCond) = 1 Number of integration regions used = 50 Number of partial waves (np) = 20 Number of asymptotic solutions on the right (NAsymR) = 6 Number of asymptotic solutions on the left (NAsymL) = 6 First solution on left to compute is (NAsymLF) = 1 Last solution on left to compute is (NAsymLL) = 6 Maximum in the asymptotic region (lpasym) = 13 Number of partial waves in the asymptotic region (npasym) = 18 Number of orthogonality constraints (NOrthUse) = 0 Number of different asymptotic potentials = 3 Maximum number of asymptotic partial waves = 196 Found polarization potential Maximum l used in usual function (lmax) = 15 Maximum m used in usual function (LMax) = 15 Maxamum l used in expanding static potential (lpotct) = 30 Maximum l used in exapnding the exchange potential (lmaxab) = 30 Higest l included in the expansion of the wave function (lnp) = 15 Higest l included in the K matrix (lna) = 5 Highest l used at large r (lpasym) = 13 Higest l used in the asymptotic potential (lpzb) = 26 Maximum L used in the homogeneous solution (LMaxHomo) = 13 Number of partial waves in the homogeneous solution (npHomo) = 18 Time Now = 14.9082 Delta time = 0.0062 Energy independent setup Compute solution for E = 1.0000000000 eV Found fege potential Charge on the molecule (zz) = 0.0 Assumed asymptotic polarization is 0.00000000E+00 au stpote at the end of the grid For potential 1 i = 1 lval = 0 1/r^n n = 4 StPot(RMax) = -0.11102230E-14 Asymp Coef = -0.32599331E-09 (eV Angs^(n)) i = 2 lval = 1 1/r^n n = 2 StPot(RMax) = 0.12405682E-02 Asymp Moment = -0.58137297E-01 (e Angs^(n-1)) i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = -0.79956270E-18 Asymp Moment = 0.63649855E-15 (e Angs^(n-1)) i = 4 lval = 2 1/r^n n = 3 StPot(RMax) = 0.48056744E-03 Asymp Moment = -0.38255971E+00 (e Angs^(n-1)) For potential 2 i = 1 exps = -0.77040806E+02 -0.20000000E+01 stpote = -0.15794537E-15 i = 2 exps = -0.77040806E+02 -0.20000000E+01 stpote = -0.15794537E-15 i = 3 exps = -0.77040806E+02 -0.20000000E+01 stpote = -0.15794537E-15 i = 4 exps = -0.77040806E+02 -0.20000000E+01 stpote = -0.15794538E-15 For potential 3 i = 1 exps = -0.10666938E+01 -0.36524419E-01 stpote = -0.25327210E-05 i = 2 exps = -0.10666938E+01 -0.36524419E-01 stpote = -0.25327210E-05 i = 3 exps = -0.10666938E+01 -0.36524419E-01 stpote = -0.25327210E-05 i = 4 exps = -0.10666938E+01 -0.36524419E-01 stpote = -0.25327210E-05 Number of asymptotic regions = 36 Final point in integration = 0.35133697E+03 Angstroms Last asymptotic region is special region for dipole potential Time Now = 17.5805 Delta time = 2.6723 End SolveHomo REAL PART - Final K matrix ROW 1 -0.40999326E+00-0.45494824E-01-0.11181097E+00 0.39124841E-02-0.25016054E-02 -0.21697118E-04 ROW 2 -0.45494825E-01-0.71074305E-01-0.60595668E-01-0.12500020E-01 0.32789529E-04 -0.31585463E-03 ROW 3 -0.11181097E+00-0.60595671E-01 0.23771256E-01-0.40448321E-01-0.46224919E-02 0.13601680E-03 ROW 4 0.39124793E-02-0.12500014E-01-0.40448321E-01-0.19398371E-02-0.28753320E-01 -0.34524071E-02 ROW 5 -0.25016057E-02 0.32789157E-04-0.46224919E-02-0.28753320E-01-0.62109591E-02 -0.22640763E-01 ROW 6 -0.21697864E-04-0.31585472E-03 0.13601678E-03-0.34524071E-02-0.22640763E-01 -0.49485703E-02 eigenphases -0.4199756E+00 -0.8829548E-01 -0.4176929E-01 -0.3530356E-02 0.2678489E-01 0.8301468E-01 eigenphase sum-0.443771E+00 scattering length= 1.75354 eps+pi 0.269782E+01 eps+2*pi 0.583941E+01 MaxIter = 9 c.s. = 8.77957509 rmsk= 0.00000000 Abs eps 0.10000000E-05 Rel eps 0.83352689E-05 Time Now = 29.4002 Delta time = 11.8197 End ScatStab + Data Record ScatContSym - 'A2' + Command Scat + ---------------------------------------------------------------------- Fege - FEGE exchange potential construction program ---------------------------------------------------------------------- Off set energy for computing fege eta (ecor) = 0.11000000E+02 eV Do E = 0.50000000E+00 eV ( 0.18374663E-01 AU) Time Now = 29.4097 Delta time = 0.0094 End Fege ---------------------------------------------------------------------- ScatStab - Iterative exchange scattering program (rev. 04/25/2005) ---------------------------------------------------------------------- Unit for output of final k matrices (iukmat) = 60 Symmetry type of scattering solution (symtps) = A2 1 Form of the Green's operator used (iGrnType) = 0 Flag for dipole operator (DipoleFlag) = F Maximum l for computed scattering solutions (LMaxK) = 5 Maximum number of iterations (itmax) = 15 Convergence criterion on change in rmsq k matrix (cutkdf) = 0.10000000E-05 Maximum l to include in potential (lpotct) = -1 No exchange flag = F Runge Kutta factor used (RungeKuttaFac) = 4 Error estimate for integrals used in convergence test (EpsIntError) = 0.10000000E-07 General print flag (iprnfg) = 0 Number of integration regions (NIntRegionR) = 40 Factor for number of points in asymptotic region (HFacWaveAsym) = 10.0 Asymptotic cutoff (EpsAsym) = 0.10000000E-06 Asymptotic cutoff type (iAsymCond) = 1 Number of integration regions used = 50 No asymptotic partial waves with this value of LMaxK ---------------------------------------------------------------------- Fege - FEGE exchange potential construction program ---------------------------------------------------------------------- Off set energy for computing fege eta (ecor) = 0.11000000E+02 eV Do E = 0.10000000E+01 eV ( 0.36749326E-01 AU) Time Now = 29.4202 Delta time = 0.0105 End Fege ---------------------------------------------------------------------- ScatStab - Iterative exchange scattering program (rev. 04/25/2005) ---------------------------------------------------------------------- Unit for output of final k matrices (iukmat) = 60 Symmetry type of scattering solution (symtps) = A2 1 Form of the Green's operator used (iGrnType) = 0 Flag for dipole operator (DipoleFlag) = F Maximum l for computed scattering solutions (LMaxK) = 5 Maximum number of iterations (itmax) = 15 Convergence criterion on change in rmsq k matrix (cutkdf) = 0.10000000E-05 Maximum l to include in potential (lpotct) = -1 No exchange flag = F Runge Kutta factor used (RungeKuttaFac) = 4 Error estimate for integrals used in convergence test (EpsIntError) = 0.10000000E-07 General print flag (iprnfg) = 0 Number of integration regions (NIntRegionR) = 40 Factor for number of points in asymptotic region (HFacWaveAsym) = 10.0 Asymptotic cutoff (EpsAsym) = 0.10000000E-06 Asymptotic cutoff type (iAsymCond) = 1 Number of integration regions used = 50 No asymptotic partial waves with this value of LMaxK + Data Record ScatContSym - 'B1' + Command Scat + ---------------------------------------------------------------------- Fege - FEGE exchange potential construction program ---------------------------------------------------------------------- Off set energy for computing fege eta (ecor) = 0.11000000E+02 eV Do E = 0.50000000E+00 eV ( 0.18374663E-01 AU) Time Now = 29.4307 Delta time = 0.0105 End Fege ---------------------------------------------------------------------- ScatStab - Iterative exchange scattering program (rev. 04/25/2005) ---------------------------------------------------------------------- Unit for output of final k matrices (iukmat) = 60 Symmetry type of scattering solution (symtps) = B1 1 Form of the Green's operator used (iGrnType) = 0 Flag for dipole operator (DipoleFlag) = F Maximum l for computed scattering solutions (LMaxK) = 5 Maximum number of iterations (itmax) = 15 Convergence criterion on change in rmsq k matrix (cutkdf) = 0.10000000E-05 Maximum l to include in potential (lpotct) = -1 No exchange flag = F Runge Kutta factor used (RungeKuttaFac) = 4 Error estimate for integrals used in convergence test (EpsIntError) = 0.10000000E-07 General print flag (iprnfg) = 0 Number of integration regions (NIntRegionR) = 40 Factor for number of points in asymptotic region (HFacWaveAsym) = 10.0 Asymptotic cutoff (EpsAsym) = 0.10000000E-06 Asymptotic cutoff type (iAsymCond) = 1 Number of integration regions used = 50 Number of partial waves (np) = 9 Number of asymptotic solutions on the right (NAsymR) = 1 Number of asymptotic solutions on the left (NAsymL) = 1 First solution on left to compute is (NAsymLF) = 1 Last solution on left to compute is (NAsymLL) = 1 Maximum in the asymptotic region (lpasym) = 13 Number of partial waves in the asymptotic region (npasym) = 9 Number of orthogonality constraints (NOrthUse) = 0 Number of different asymptotic potentials = 3 Maximum number of asymptotic partial waves = 196 Found polarization potential Maximum l used in usual function (lmax) = 15 Maximum m used in usual function (LMax) = 15 Maxamum l used in expanding static potential (lpotct) = 30 Maximum l used in exapnding the exchange potential (lmaxab) = 30 Higest l included in the expansion of the wave function (lnp) = 13 Higest l included in the K matrix (lna) = 5 Highest l used at large r (lpasym) = 13 Higest l used in the asymptotic potential (lpzb) = 26 Maximum L used in the homogeneous solution (LMaxHomo) = 13 Number of partial waves in the homogeneous solution (npHomo) = 9 Time Now = 29.4367 Delta time = 0.0060 Energy independent setup Compute solution for E = 0.5000000000 eV Found fege potential Charge on the molecule (zz) = 0.0 Assumed asymptotic polarization is 0.00000000E+00 au stpote at the end of the grid For potential 1 i = 1 lval = 0 1/r^n n = 4 StPot(RMax) = -0.11102230E-14 Asymp Coef = -0.32599331E-09 (eV Angs^(n)) i = 2 lval = 1 1/r^n n = 2 StPot(RMax) = 0.12405682E-02 Asymp Moment = -0.58137297E-01 (e Angs^(n-1)) i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = -0.79956270E-18 Asymp Moment = 0.63649855E-15 (e Angs^(n-1)) i = 4 lval = 2 1/r^n n = 3 StPot(RMax) = 0.48056744E-03 Asymp Moment = -0.38255971E+00 (e Angs^(n-1)) For potential 2 i = 1 exps = -0.77040806E+02 -0.20000000E+01 stpote = -0.16103313E-15 i = 2 exps = -0.77040806E+02 -0.20000000E+01 stpote = -0.16103313E-15 i = 3 exps = -0.77040806E+02 -0.20000000E+01 stpote = -0.16103313E-15 i = 4 exps = -0.77040806E+02 -0.20000000E+01 stpote = -0.16103314E-15 For potential 3 i = 1 exps = -0.10666938E+01 -0.36524419E-01 stpote = -0.25327210E-05 i = 2 exps = -0.10666938E+01 -0.36524419E-01 stpote = -0.25327210E-05 i = 3 exps = -0.10666938E+01 -0.36524419E-01 stpote = -0.25327210E-05 i = 4 exps = -0.10666938E+01 -0.36524419E-01 stpote = -0.25327210E-05 Number of asymptotic regions = 33 Final point in integration = 0.44265103E+03 Angstroms Last asymptotic region is special region for dipole potential Time Now = 30.5994 Delta time = 1.1627 End SolveHomo REAL PART - Final K matrix ROW 1 0.55235438E-02 eigenphases 0.5523488E-02 eigenphase sum 0.552349E-02 scattering length= -0.02881 eps+pi 0.314712E+01 eps+2*pi 0.628871E+01 MaxIter = 3 c.s. = 0.00292136 rmsk= 0.00000000 Abs eps 0.10000000E-05 Rel eps 0.86523573E-19 Time Now = 31.1101 Delta time = 0.5106 End ScatStab ---------------------------------------------------------------------- Fege - FEGE exchange potential construction program ---------------------------------------------------------------------- Off set energy for computing fege eta (ecor) = 0.11000000E+02 eV Do E = 0.10000000E+01 eV ( 0.36749326E-01 AU) Time Now = 31.1193 Delta time = 0.0093 End Fege ---------------------------------------------------------------------- ScatStab - Iterative exchange scattering program (rev. 04/25/2005) ---------------------------------------------------------------------- Unit for output of final k matrices (iukmat) = 60 Symmetry type of scattering solution (symtps) = B1 1 Form of the Green's operator used (iGrnType) = 0 Flag for dipole operator (DipoleFlag) = F Maximum l for computed scattering solutions (LMaxK) = 5 Maximum number of iterations (itmax) = 15 Convergence criterion on change in rmsq k matrix (cutkdf) = 0.10000000E-05 Maximum l to include in potential (lpotct) = -1 No exchange flag = F Runge Kutta factor used (RungeKuttaFac) = 4 Error estimate for integrals used in convergence test (EpsIntError) = 0.10000000E-07 General print flag (iprnfg) = 0 Number of integration regions (NIntRegionR) = 40 Factor for number of points in asymptotic region (HFacWaveAsym) = 10.0 Asymptotic cutoff (EpsAsym) = 0.10000000E-06 Asymptotic cutoff type (iAsymCond) = 1 Number of integration regions used = 50 Number of partial waves (np) = 9 Number of asymptotic solutions on the right (NAsymR) = 1 Number of asymptotic solutions on the left (NAsymL) = 1 First solution on left to compute is (NAsymLF) = 1 Last solution on left to compute is (NAsymLL) = 1 Maximum in the asymptotic region (lpasym) = 13 Number of partial waves in the asymptotic region (npasym) = 9 Number of orthogonality constraints (NOrthUse) = 0 Number of different asymptotic potentials = 3 Maximum number of asymptotic partial waves = 196 Found polarization potential Maximum l used in usual function (lmax) = 15 Maximum m used in usual function (LMax) = 15 Maxamum l used in expanding static potential (lpotct) = 30 Maximum l used in exapnding the exchange potential (lmaxab) = 30 Higest l included in the expansion of the wave function (lnp) = 13 Higest l included in the K matrix (lna) = 5 Highest l used at large r (lpasym) = 13 Higest l used in the asymptotic potential (lpzb) = 26 Maximum L used in the homogeneous solution (LMaxHomo) = 13 Number of partial waves in the homogeneous solution (npHomo) = 9 Time Now = 31.1253 Delta time = 0.0060 Energy independent setup Compute solution for E = 1.0000000000 eV Found fege potential Charge on the molecule (zz) = 0.0 Assumed asymptotic polarization is 0.00000000E+00 au stpote at the end of the grid For potential 1 i = 1 lval = 0 1/r^n n = 4 StPot(RMax) = -0.11102230E-14 Asymp Coef = -0.32599331E-09 (eV Angs^(n)) i = 2 lval = 1 1/r^n n = 2 StPot(RMax) = 0.12405682E-02 Asymp Moment = -0.58137297E-01 (e Angs^(n-1)) i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = -0.79956270E-18 Asymp Moment = 0.63649855E-15 (e Angs^(n-1)) i = 4 lval = 2 1/r^n n = 3 StPot(RMax) = 0.48056744E-03 Asymp Moment = -0.38255971E+00 (e Angs^(n-1)) For potential 2 i = 1 exps = -0.77040806E+02 -0.20000000E+01 stpote = -0.15794537E-15 i = 2 exps = -0.77040806E+02 -0.20000000E+01 stpote = -0.15794537E-15 i = 3 exps = -0.77040806E+02 -0.20000000E+01 stpote = -0.15794537E-15 i = 4 exps = -0.77040806E+02 -0.20000000E+01 stpote = -0.15794538E-15 For potential 3 i = 1 exps = -0.10666938E+01 -0.36524419E-01 stpote = -0.25327210E-05 i = 2 exps = -0.10666938E+01 -0.36524419E-01 stpote = -0.25327210E-05 i = 3 exps = -0.10666938E+01 -0.36524419E-01 stpote = -0.25327210E-05 i = 4 exps = -0.10666938E+01 -0.36524419E-01 stpote = -0.25327210E-05 Number of asymptotic regions = 36 Final point in integration = 0.35133697E+03 Angstroms Last asymptotic region is special region for dipole potential Time Now = 32.2891 Delta time = 1.1638 End SolveHomo REAL PART - Final K matrix ROW 1 0.78521985E-02 eigenphases 0.7852037E-02 eigenphase sum 0.785204E-02 scattering length= -0.02896 eps+pi 0.314944E+01 eps+2*pi 0.629104E+01 MaxIter = 3 c.s. = 0.00295181 rmsk= 0.00000000 Abs eps 0.10000000E-05 Rel eps 0.23831416E-17 Time Now = 32.8033 Delta time = 0.5142 End ScatStab + Data Record ScatContSym - 'B2' + Command Scat + ---------------------------------------------------------------------- Fege - FEGE exchange potential construction program ---------------------------------------------------------------------- Off set energy for computing fege eta (ecor) = 0.11000000E+02 eV Do E = 0.50000000E+00 eV ( 0.18374663E-01 AU) Time Now = 32.8127 Delta time = 0.0094 End Fege ---------------------------------------------------------------------- ScatStab - Iterative exchange scattering program (rev. 04/25/2005) ---------------------------------------------------------------------- Unit for output of final k matrices (iukmat) = 60 Symmetry type of scattering solution (symtps) = B2 1 Form of the Green's operator used (iGrnType) = 0 Flag for dipole operator (DipoleFlag) = F Maximum l for computed scattering solutions (LMaxK) = 5 Maximum number of iterations (itmax) = 15 Convergence criterion on change in rmsq k matrix (cutkdf) = 0.10000000E-05 Maximum l to include in potential (lpotct) = -1 No exchange flag = F Runge Kutta factor used (RungeKuttaFac) = 4 Error estimate for integrals used in convergence test (EpsIntError) = 0.10000000E-07 General print flag (iprnfg) = 0 Number of integration regions (NIntRegionR) = 40 Factor for number of points in asymptotic region (HFacWaveAsym) = 10.0 Asymptotic cutoff (EpsAsym) = 0.10000000E-06 Asymptotic cutoff type (iAsymCond) = 1 Number of integration regions used = 50 Number of partial waves (np) = 9 Number of asymptotic solutions on the right (NAsymR) = 1 Number of asymptotic solutions on the left (NAsymL) = 1 First solution on left to compute is (NAsymLF) = 1 Last solution on left to compute is (NAsymLL) = 1 Maximum in the asymptotic region (lpasym) = 13 Number of partial waves in the asymptotic region (npasym) = 9 Number of orthogonality constraints (NOrthUse) = 0 Number of different asymptotic potentials = 3 Maximum number of asymptotic partial waves = 196 Found polarization potential Maximum l used in usual function (lmax) = 15 Maximum m used in usual function (LMax) = 15 Maxamum l used in expanding static potential (lpotct) = 30 Maximum l used in exapnding the exchange potential (lmaxab) = 30 Higest l included in the expansion of the wave function (lnp) = 13 Higest l included in the K matrix (lna) = 5 Highest l used at large r (lpasym) = 13 Higest l used in the asymptotic potential (lpzb) = 26 Maximum L used in the homogeneous solution (LMaxHomo) = 13 Number of partial waves in the homogeneous solution (npHomo) = 9 Time Now = 32.8187 Delta time = 0.0060 Energy independent setup Compute solution for E = 0.5000000000 eV Found fege potential Charge on the molecule (zz) = 0.0 Assumed asymptotic polarization is 0.00000000E+00 au stpote at the end of the grid For potential 1 i = 1 lval = 0 1/r^n n = 4 StPot(RMax) = -0.11102230E-14 Asymp Coef = -0.32599331E-09 (eV Angs^(n)) i = 2 lval = 1 1/r^n n = 2 StPot(RMax) = 0.12405682E-02 Asymp Moment = -0.58137297E-01 (e Angs^(n-1)) i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = -0.79956270E-18 Asymp Moment = 0.63649855E-15 (e Angs^(n-1)) i = 4 lval = 2 1/r^n n = 3 StPot(RMax) = 0.48056744E-03 Asymp Moment = -0.38255971E+00 (e Angs^(n-1)) For potential 2 i = 1 exps = -0.77040806E+02 -0.20000000E+01 stpote = -0.16103313E-15 i = 2 exps = -0.77040806E+02 -0.20000000E+01 stpote = -0.16103313E-15 i = 3 exps = -0.77040806E+02 -0.20000000E+01 stpote = -0.16103313E-15 i = 4 exps = -0.77040806E+02 -0.20000000E+01 stpote = -0.16103314E-15 For potential 3 i = 1 exps = -0.10666938E+01 -0.36524419E-01 stpote = -0.25327210E-05 i = 2 exps = -0.10666938E+01 -0.36524419E-01 stpote = -0.25327210E-05 i = 3 exps = -0.10666938E+01 -0.36524419E-01 stpote = -0.25327210E-05 i = 4 exps = -0.10666938E+01 -0.36524419E-01 stpote = -0.25327210E-05 Number of asymptotic regions = 33 Final point in integration = 0.44265103E+03 Angstroms Last asymptotic region is special region for dipole potential Time Now = 33.9865 Delta time = 1.1678 End SolveHomo REAL PART - Final K matrix ROW 1 0.55235438E-02 eigenphases 0.5523488E-02 eigenphase sum 0.552349E-02 scattering length= -0.02881 eps+pi 0.314712E+01 eps+2*pi 0.628871E+01 MaxIter = 3 c.s. = 0.00292136 rmsk= 0.00000000 Abs eps 0.10000000E-05 Rel eps 0.86523573E-19 Time Now = 34.4955 Delta time = 0.5090 End ScatStab ---------------------------------------------------------------------- Fege - FEGE exchange potential construction program ---------------------------------------------------------------------- Off set energy for computing fege eta (ecor) = 0.11000000E+02 eV Do E = 0.10000000E+01 eV ( 0.36749326E-01 AU) Time Now = 34.5048 Delta time = 0.0093 End Fege ---------------------------------------------------------------------- ScatStab - Iterative exchange scattering program (rev. 04/25/2005) ---------------------------------------------------------------------- Unit for output of final k matrices (iukmat) = 60 Symmetry type of scattering solution (symtps) = B2 1 Form of the Green's operator used (iGrnType) = 0 Flag for dipole operator (DipoleFlag) = F Maximum l for computed scattering solutions (LMaxK) = 5 Maximum number of iterations (itmax) = 15 Convergence criterion on change in rmsq k matrix (cutkdf) = 0.10000000E-05 Maximum l to include in potential (lpotct) = -1 No exchange flag = F Runge Kutta factor used (RungeKuttaFac) = 4 Error estimate for integrals used in convergence test (EpsIntError) = 0.10000000E-07 General print flag (iprnfg) = 0 Number of integration regions (NIntRegionR) = 40 Factor for number of points in asymptotic region (HFacWaveAsym) = 10.0 Asymptotic cutoff (EpsAsym) = 0.10000000E-06 Asymptotic cutoff type (iAsymCond) = 1 Number of integration regions used = 50 Number of partial waves (np) = 9 Number of asymptotic solutions on the right (NAsymR) = 1 Number of asymptotic solutions on the left (NAsymL) = 1 First solution on left to compute is (NAsymLF) = 1 Last solution on left to compute is (NAsymLL) = 1 Maximum in the asymptotic region (lpasym) = 13 Number of partial waves in the asymptotic region (npasym) = 9 Number of orthogonality constraints (NOrthUse) = 0 Number of different asymptotic potentials = 3 Maximum number of asymptotic partial waves = 196 Found polarization potential Maximum l used in usual function (lmax) = 15 Maximum m used in usual function (LMax) = 15 Maxamum l used in expanding static potential (lpotct) = 30 Maximum l used in exapnding the exchange potential (lmaxab) = 30 Higest l included in the expansion of the wave function (lnp) = 13 Higest l included in the K matrix (lna) = 5 Highest l used at large r (lpasym) = 13 Higest l used in the asymptotic potential (lpzb) = 26 Maximum L used in the homogeneous solution (LMaxHomo) = 13 Number of partial waves in the homogeneous solution (npHomo) = 9 Time Now = 34.5109 Delta time = 0.0060 Energy independent setup Compute solution for E = 1.0000000000 eV Found fege potential Charge on the molecule (zz) = 0.0 Assumed asymptotic polarization is 0.00000000E+00 au stpote at the end of the grid For potential 1 i = 1 lval = 0 1/r^n n = 4 StPot(RMax) = -0.11102230E-14 Asymp Coef = -0.32599331E-09 (eV Angs^(n)) i = 2 lval = 1 1/r^n n = 2 StPot(RMax) = 0.12405682E-02 Asymp Moment = -0.58137297E-01 (e Angs^(n-1)) i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = -0.79956270E-18 Asymp Moment = 0.63649855E-15 (e Angs^(n-1)) i = 4 lval = 2 1/r^n n = 3 StPot(RMax) = 0.48056744E-03 Asymp Moment = -0.38255971E+00 (e Angs^(n-1)) For potential 2 i = 1 exps = -0.77040806E+02 -0.20000000E+01 stpote = -0.15794537E-15 i = 2 exps = -0.77040806E+02 -0.20000000E+01 stpote = -0.15794537E-15 i = 3 exps = -0.77040806E+02 -0.20000000E+01 stpote = -0.15794537E-15 i = 4 exps = -0.77040806E+02 -0.20000000E+01 stpote = -0.15794538E-15 For potential 3 i = 1 exps = -0.10666938E+01 -0.36524419E-01 stpote = -0.25327210E-05 i = 2 exps = -0.10666938E+01 -0.36524419E-01 stpote = -0.25327210E-05 i = 3 exps = -0.10666938E+01 -0.36524419E-01 stpote = -0.25327210E-05 i = 4 exps = -0.10666938E+01 -0.36524419E-01 stpote = -0.25327210E-05 Number of asymptotic regions = 36 Final point in integration = 0.35133697E+03 Angstroms Last asymptotic region is special region for dipole potential Time Now = 35.6818 Delta time = 1.1709 End SolveHomo REAL PART - Final K matrix ROW 1 0.78521985E-02 eigenphases 0.7852037E-02 eigenphase sum 0.785204E-02 scattering length= -0.02896 eps+pi 0.314944E+01 eps+2*pi 0.629104E+01 MaxIter = 3 c.s. = 0.00295181 rmsk= 0.00000000 Abs eps 0.10000000E-05 Rel eps 0.23831416E-17 Time Now = 36.1896 Delta time = 0.5078 End ScatStab + Data Record ScatContSym - 'P' + Command Scat + ---------------------------------------------------------------------- Fege - FEGE exchange potential construction program ---------------------------------------------------------------------- Off set energy for computing fege eta (ecor) = 0.11000000E+02 eV Do E = 0.50000000E+00 eV ( 0.18374663E-01 AU) Time Now = 36.1989 Delta time = 0.0093 End Fege ---------------------------------------------------------------------- ScatStab - Iterative exchange scattering program (rev. 04/25/2005) ---------------------------------------------------------------------- Unit for output of final k matrices (iukmat) = 60 Symmetry type of scattering solution (symtps) = P 1 Form of the Green's operator used (iGrnType) = 0 Flag for dipole operator (DipoleFlag) = F Maximum l for computed scattering solutions (LMaxK) = 5 Maximum number of iterations (itmax) = 15 Convergence criterion on change in rmsq k matrix (cutkdf) = 0.10000000E-05 Maximum l to include in potential (lpotct) = -1 No exchange flag = F Runge Kutta factor used (RungeKuttaFac) = 4 Error estimate for integrals used in convergence test (EpsIntError) = 0.10000000E-07 General print flag (iprnfg) = 0 Number of integration regions (NIntRegionR) = 40 Factor for number of points in asymptotic region (HFacWaveAsym) = 10.0 Asymptotic cutoff (EpsAsym) = 0.10000000E-06 Asymptotic cutoff type (iAsymCond) = 1 Number of integration regions used = 50 Number of partial waves (np) = 23 Number of asymptotic solutions on the right (NAsymR) = 5 Number of asymptotic solutions on the left (NAsymL) = 5 First solution on left to compute is (NAsymLF) = 1 Last solution on left to compute is (NAsymLL) = 5 Maximum in the asymptotic region (lpasym) = 13 Number of partial waves in the asymptotic region (npasym) = 21 Number of orthogonality constraints (NOrthUse) = 0 Number of different asymptotic potentials = 3 Maximum number of asymptotic partial waves = 196 Found polarization potential Maximum l used in usual function (lmax) = 15 Maximum m used in usual function (LMax) = 15 Maxamum l used in expanding static potential (lpotct) = 30 Maximum l used in exapnding the exchange potential (lmaxab) = 30 Higest l included in the expansion of the wave function (lnp) = 15 Higest l included in the K matrix (lna) = 5 Highest l used at large r (lpasym) = 13 Higest l used in the asymptotic potential (lpzb) = 26 Maximum L used in the homogeneous solution (LMaxHomo) = 13 Number of partial waves in the homogeneous solution (npHomo) = 21 Time Now = 36.2049 Delta time = 0.0060 Energy independent setup Compute solution for E = 0.5000000000 eV Found fege potential Charge on the molecule (zz) = 0.0 Assumed asymptotic polarization is 0.00000000E+00 au stpote at the end of the grid For potential 1 i = 1 lval = 0 1/r^n n = 4 StPot(RMax) = -0.11102230E-14 Asymp Coef = -0.32599331E-09 (eV Angs^(n)) i = 2 lval = 1 1/r^n n = 2 StPot(RMax) = 0.12405682E-02 Asymp Moment = -0.58137297E-01 (e Angs^(n-1)) i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = -0.79956270E-18 Asymp Moment = 0.63649855E-15 (e Angs^(n-1)) i = 4 lval = 2 1/r^n n = 3 StPot(RMax) = 0.48056744E-03 Asymp Moment = -0.38255971E+00 (e Angs^(n-1)) For potential 2 i = 1 exps = -0.77040806E+02 -0.20000000E+01 stpote = -0.16103313E-15 i = 2 exps = -0.77040806E+02 -0.20000000E+01 stpote = -0.16103313E-15 i = 3 exps = -0.77040806E+02 -0.20000000E+01 stpote = -0.16103313E-15 i = 4 exps = -0.77040806E+02 -0.20000000E+01 stpote = -0.16103314E-15 For potential 3 i = 1 exps = -0.10666938E+01 -0.36524419E-01 stpote = -0.25327210E-05 i = 2 exps = -0.10666938E+01 -0.36524419E-01 stpote = -0.25327210E-05 i = 3 exps = -0.10666938E+01 -0.36524419E-01 stpote = -0.25327210E-05 i = 4 exps = -0.10666938E+01 -0.36524419E-01 stpote = -0.25327210E-05 Number of asymptotic regions = 33 Final point in integration = 0.44265103E+03 Angstroms Last asymptotic region is special region for dipole potential Time Now = 39.3456 Delta time = 3.1407 End SolveHomo REAL PART - Final K matrix ROW 1 0.19637789E+00-0.59769087E-01-0.44308939E-03 0.10452454E-03-0.41375576E-04 ROW 2 -0.59769088E-01 0.10097118E-01-0.36902135E-01-0.36877316E-02 0.35782717E-04 ROW 3 -0.44308938E-03-0.36902135E-01-0.52964210E-02-0.27528567E-01-0.24714855E-02 ROW 4 0.10452504E-03-0.36877316E-02-0.27528567E-01-0.46590035E-02-0.22141123E-01 ROW 5 -0.41399781E-04 0.35787751E-04-0.24714907E-02-0.22141123E-01-0.33026652E-02 eigenphases -0.5552447E-01 -0.1895737E-01 0.1438892E-01 0.3897894E-01 0.2111735E+00 eigenphase sum 0.190060E+00 scattering length= -1.00355 eps+pi 0.333165E+01 eps+2*pi 0.647324E+01 MaxIter = 9 c.s. = 4.70158837 rmsk= 0.00000001 Abs eps 0.10000000E-05 Rel eps 0.11015942E-05 Time Now = 48.3377 Delta time = 8.9921 End ScatStab ---------------------------------------------------------------------- Fege - FEGE exchange potential construction program ---------------------------------------------------------------------- Off set energy for computing fege eta (ecor) = 0.11000000E+02 eV Do E = 0.10000000E+01 eV ( 0.36749326E-01 AU) Time Now = 48.3470 Delta time = 0.0093 End Fege ---------------------------------------------------------------------- ScatStab - Iterative exchange scattering program (rev. 04/25/2005) ---------------------------------------------------------------------- Unit for output of final k matrices (iukmat) = 60 Symmetry type of scattering solution (symtps) = P 1 Form of the Green's operator used (iGrnType) = 0 Flag for dipole operator (DipoleFlag) = F Maximum l for computed scattering solutions (LMaxK) = 5 Maximum number of iterations (itmax) = 15 Convergence criterion on change in rmsq k matrix (cutkdf) = 0.10000000E-05 Maximum l to include in potential (lpotct) = -1 No exchange flag = F Runge Kutta factor used (RungeKuttaFac) = 4 Error estimate for integrals used in convergence test (EpsIntError) = 0.10000000E-07 General print flag (iprnfg) = 0 Number of integration regions (NIntRegionR) = 40 Factor for number of points in asymptotic region (HFacWaveAsym) = 10.0 Asymptotic cutoff (EpsAsym) = 0.10000000E-06 Asymptotic cutoff type (iAsymCond) = 1 Number of integration regions used = 50 Number of partial waves (np) = 23 Number of asymptotic solutions on the right (NAsymR) = 5 Number of asymptotic solutions on the left (NAsymL) = 5 First solution on left to compute is (NAsymLF) = 1 Last solution on left to compute is (NAsymLL) = 5 Maximum in the asymptotic region (lpasym) = 13 Number of partial waves in the asymptotic region (npasym) = 21 Number of orthogonality constraints (NOrthUse) = 0 Number of different asymptotic potentials = 3 Maximum number of asymptotic partial waves = 196 Found polarization potential Maximum l used in usual function (lmax) = 15 Maximum m used in usual function (LMax) = 15 Maxamum l used in expanding static potential (lpotct) = 30 Maximum l used in exapnding the exchange potential (lmaxab) = 30 Higest l included in the expansion of the wave function (lnp) = 15 Higest l included in the K matrix (lna) = 5 Highest l used at large r (lpasym) = 13 Higest l used in the asymptotic potential (lpzb) = 26 Maximum L used in the homogeneous solution (LMaxHomo) = 13 Number of partial waves in the homogeneous solution (npHomo) = 21 Time Now = 48.3531 Delta time = 0.0061 Energy independent setup Compute solution for E = 1.0000000000 eV Found fege potential Charge on the molecule (zz) = 0.0 Assumed asymptotic polarization is 0.00000000E+00 au stpote at the end of the grid For potential 1 i = 1 lval = 0 1/r^n n = 4 StPot(RMax) = -0.11102230E-14 Asymp Coef = -0.32599331E-09 (eV Angs^(n)) i = 2 lval = 1 1/r^n n = 2 StPot(RMax) = 0.12405682E-02 Asymp Moment = -0.58137297E-01 (e Angs^(n-1)) i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = -0.79956270E-18 Asymp Moment = 0.63649855E-15 (e Angs^(n-1)) i = 4 lval = 2 1/r^n n = 3 StPot(RMax) = 0.48056744E-03 Asymp Moment = -0.38255971E+00 (e Angs^(n-1)) For potential 2 i = 1 exps = -0.77040806E+02 -0.20000000E+01 stpote = -0.15794537E-15 i = 2 exps = -0.77040806E+02 -0.20000000E+01 stpote = -0.15794537E-15 i = 3 exps = -0.77040806E+02 -0.20000000E+01 stpote = -0.15794537E-15 i = 4 exps = -0.77040806E+02 -0.20000000E+01 stpote = -0.15794538E-15 For potential 3 i = 1 exps = -0.10666938E+01 -0.36524419E-01 stpote = -0.25327210E-05 i = 2 exps = -0.10666938E+01 -0.36524419E-01 stpote = -0.25327210E-05 i = 3 exps = -0.10666938E+01 -0.36524419E-01 stpote = -0.25327210E-05 i = 4 exps = -0.10666938E+01 -0.36524419E-01 stpote = -0.25327210E-05 Number of asymptotic regions = 36 Final point in integration = 0.35133697E+03 Angstroms Last asymptotic region is special region for dipole potential Time Now = 51.4919 Delta time = 3.1388 End SolveHomo REAL PART - Final K matrix ROW 1 0.31509666E+00-0.82121207E-01 0.16107580E-01-0.23080868E-03-0.10486682E-03 ROW 2 -0.82121216E-01 0.52823309E-01-0.41581672E-01-0.36197287E-02 0.50076796E-04 ROW 3 0.16107580E-01-0.41581672E-01 0.38889328E-02-0.28087705E-01-0.31856257E-02 ROW 4 -0.23080873E-03-0.36197287E-02-0.28087705E-01-0.49742558E-02-0.22196995E-01 ROW 5 -0.10486681E-03 0.50076676E-04-0.31856257E-02-0.22196995E-01-0.44320297E-02 eigenphases -0.4712284E-01 -0.9788498E-02 0.2170907E-01 0.5669804E-01 0.3285252E+00 eigenphase sum 0.350021E+00 scattering length= -1.34653 eps+pi 0.349161E+01 eps+2*pi 0.663321E+01 MaxIter = 9 c.s. = 5.27125755 rmsk= 0.00000000 Abs eps 0.10000000E-05 Rel eps 0.10007270E-04 Time Now = 61.7069 Delta time = 10.2149 End ScatStab + Data Record ScatContSym - 'D' + Command Scat + ---------------------------------------------------------------------- Fege - FEGE exchange potential construction program ---------------------------------------------------------------------- Off set energy for computing fege eta (ecor) = 0.11000000E+02 eV Do E = 0.50000000E+00 eV ( 0.18374663E-01 AU) Time Now = 61.7162 Delta time = 0.0093 End Fege ---------------------------------------------------------------------- ScatStab - Iterative exchange scattering program (rev. 04/25/2005) ---------------------------------------------------------------------- Unit for output of final k matrices (iukmat) = 60 Symmetry type of scattering solution (symtps) = D 1 Form of the Green's operator used (iGrnType) = 0 Flag for dipole operator (DipoleFlag) = F Maximum l for computed scattering solutions (LMaxK) = 5 Maximum number of iterations (itmax) = 15 Convergence criterion on change in rmsq k matrix (cutkdf) = 0.10000000E-05 Maximum l to include in potential (lpotct) = -1 No exchange flag = F Runge Kutta factor used (RungeKuttaFac) = 4 Error estimate for integrals used in convergence test (EpsIntError) = 0.10000000E-07 General print flag (iprnfg) = 0 Number of integration regions (NIntRegionR) = 40 Factor for number of points in asymptotic region (HFacWaveAsym) = 10.0 Asymptotic cutoff (EpsAsym) = 0.10000000E-06 Asymptotic cutoff type (iAsymCond) = 1 Number of integration regions used = 50 Number of partial waves (np) = 22 Number of asymptotic solutions on the right (NAsymR) = 4 Number of asymptotic solutions on the left (NAsymL) = 4 First solution on left to compute is (NAsymLF) = 1 Last solution on left to compute is (NAsymLL) = 4 Maximum in the asymptotic region (lpasym) = 13 Number of partial waves in the asymptotic region (npasym) = 20 Number of orthogonality constraints (NOrthUse) = 0 Number of different asymptotic potentials = 3 Maximum number of asymptotic partial waves = 196 Found polarization potential Maximum l used in usual function (lmax) = 15 Maximum m used in usual function (LMax) = 15 Maxamum l used in expanding static potential (lpotct) = 30 Maximum l used in exapnding the exchange potential (lmaxab) = 30 Higest l included in the expansion of the wave function (lnp) = 15 Higest l included in the K matrix (lna) = 5 Highest l used at large r (lpasym) = 13 Higest l used in the asymptotic potential (lpzb) = 26 Maximum L used in the homogeneous solution (LMaxHomo) = 13 Number of partial waves in the homogeneous solution (npHomo) = 20 Time Now = 61.7222 Delta time = 0.0061 Energy independent setup Compute solution for E = 0.5000000000 eV Found fege potential Charge on the molecule (zz) = 0.0 Assumed asymptotic polarization is 0.00000000E+00 au stpote at the end of the grid For potential 1 i = 1 lval = 0 1/r^n n = 4 StPot(RMax) = -0.11102230E-14 Asymp Coef = -0.32599331E-09 (eV Angs^(n)) i = 2 lval = 1 1/r^n n = 2 StPot(RMax) = 0.12405682E-02 Asymp Moment = -0.58137297E-01 (e Angs^(n-1)) i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = -0.79956270E-18 Asymp Moment = 0.63649855E-15 (e Angs^(n-1)) i = 4 lval = 2 1/r^n n = 3 StPot(RMax) = 0.48056744E-03 Asymp Moment = -0.38255971E+00 (e Angs^(n-1)) For potential 2 i = 1 exps = -0.77040806E+02 -0.20000000E+01 stpote = -0.16103313E-15 i = 2 exps = -0.77040806E+02 -0.20000000E+01 stpote = -0.16103313E-15 i = 3 exps = -0.77040806E+02 -0.20000000E+01 stpote = -0.16103313E-15 i = 4 exps = -0.77040806E+02 -0.20000000E+01 stpote = -0.16103314E-15 For potential 3 i = 1 exps = -0.10666938E+01 -0.36524419E-01 stpote = -0.25327210E-05 i = 2 exps = -0.10666938E+01 -0.36524419E-01 stpote = -0.25327210E-05 i = 3 exps = -0.10666938E+01 -0.36524419E-01 stpote = -0.25327210E-05 i = 4 exps = -0.10666938E+01 -0.36524419E-01 stpote = -0.25327210E-05 Number of asymptotic regions = 33 Final point in integration = 0.44265103E+03 Angstroms Last asymptotic region is special region for dipole potential Time Now = 64.6665 Delta time = 2.9443 End SolveHomo REAL PART - Final K matrix ROW 1 0.37462518E-01-0.29085343E-01-0.24250132E-02 0.31256820E-04 ROW 2 -0.29085343E-01 0.18249127E-02-0.24637979E-01-0.20586657E-02 ROW 3 -0.24250132E-02-0.24637979E-01-0.21276949E-02-0.20727099E-01 ROW 4 0.31256820E-04-0.20586657E-02-0.20727099E-01-0.22012009E-02 eigenphases -0.3853335E-01 -0.5985971E-02 0.2362622E-01 0.5580837E-01 eigenphase sum 0.349153E-01 scattering length= -0.18221 eps+pi 0.317651E+01 eps+2*pi 0.631810E+01 MaxIter = 4 c.s. = 0.49690794 rmsk= 0.00000000 Abs eps 0.10000000E-05 Rel eps 0.25163519E-11 Time Now = 67.5855 Delta time = 2.9189 End ScatStab ---------------------------------------------------------------------- Fege - FEGE exchange potential construction program ---------------------------------------------------------------------- Off set energy for computing fege eta (ecor) = 0.11000000E+02 eV Do E = 0.10000000E+01 eV ( 0.36749326E-01 AU) Time Now = 67.5947 Delta time = 0.0092 End Fege ---------------------------------------------------------------------- ScatStab - Iterative exchange scattering program (rev. 04/25/2005) ---------------------------------------------------------------------- Unit for output of final k matrices (iukmat) = 60 Symmetry type of scattering solution (symtps) = D 1 Form of the Green's operator used (iGrnType) = 0 Flag for dipole operator (DipoleFlag) = F Maximum l for computed scattering solutions (LMaxK) = 5 Maximum number of iterations (itmax) = 15 Convergence criterion on change in rmsq k matrix (cutkdf) = 0.10000000E-05 Maximum l to include in potential (lpotct) = -1 No exchange flag = F Runge Kutta factor used (RungeKuttaFac) = 4 Error estimate for integrals used in convergence test (EpsIntError) = 0.10000000E-07 General print flag (iprnfg) = 0 Number of integration regions (NIntRegionR) = 40 Factor for number of points in asymptotic region (HFacWaveAsym) = 10.0 Asymptotic cutoff (EpsAsym) = 0.10000000E-06 Asymptotic cutoff type (iAsymCond) = 1 Number of integration regions used = 50 Number of partial waves (np) = 22 Number of asymptotic solutions on the right (NAsymR) = 4 Number of asymptotic solutions on the left (NAsymL) = 4 First solution on left to compute is (NAsymLF) = 1 Last solution on left to compute is (NAsymLL) = 4 Maximum in the asymptotic region (lpasym) = 13 Number of partial waves in the asymptotic region (npasym) = 20 Number of orthogonality constraints (NOrthUse) = 0 Number of different asymptotic potentials = 3 Maximum number of asymptotic partial waves = 196 Found polarization potential Maximum l used in usual function (lmax) = 15 Maximum m used in usual function (LMax) = 15 Maxamum l used in expanding static potential (lpotct) = 30 Maximum l used in exapnding the exchange potential (lmaxab) = 30 Higest l included in the expansion of the wave function (lnp) = 15 Higest l included in the K matrix (lna) = 5 Highest l used at large r (lpasym) = 13 Higest l used in the asymptotic potential (lpzb) = 26 Maximum L used in the homogeneous solution (LMaxHomo) = 13 Number of partial waves in the homogeneous solution (npHomo) = 20 Time Now = 67.6008 Delta time = 0.0061 Energy independent setup Compute solution for E = 1.0000000000 eV Found fege potential Charge on the molecule (zz) = 0.0 Assumed asymptotic polarization is 0.00000000E+00 au stpote at the end of the grid For potential 1 i = 1 lval = 0 1/r^n n = 4 StPot(RMax) = -0.11102230E-14 Asymp Coef = -0.32599331E-09 (eV Angs^(n)) i = 2 lval = 1 1/r^n n = 2 StPot(RMax) = 0.12405682E-02 Asymp Moment = -0.58137297E-01 (e Angs^(n-1)) i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = -0.79956270E-18 Asymp Moment = 0.63649855E-15 (e Angs^(n-1)) i = 4 lval = 2 1/r^n n = 3 StPot(RMax) = 0.48056744E-03 Asymp Moment = -0.38255971E+00 (e Angs^(n-1)) For potential 2 i = 1 exps = -0.77040806E+02 -0.20000000E+01 stpote = -0.15794537E-15 i = 2 exps = -0.77040806E+02 -0.20000000E+01 stpote = -0.15794537E-15 i = 3 exps = -0.77040806E+02 -0.20000000E+01 stpote = -0.15794537E-15 i = 4 exps = -0.77040806E+02 -0.20000000E+01 stpote = -0.15794538E-15 For potential 3 i = 1 exps = -0.10666938E+01 -0.36524419E-01 stpote = -0.25327210E-05 i = 2 exps = -0.10666938E+01 -0.36524419E-01 stpote = -0.25327210E-05 i = 3 exps = -0.10666938E+01 -0.36524419E-01 stpote = -0.25327210E-05 i = 4 exps = -0.10666938E+01 -0.36524419E-01 stpote = -0.25327210E-05 Number of asymptotic regions = 36 Final point in integration = 0.35133697E+03 Angstroms Last asymptotic region is special region for dipole potential Time Now = 70.5489 Delta time = 2.9481 End SolveHomo REAL PART - Final K matrix ROW 1 0.83387206E-01-0.31429855E-01-0.15792120E-02 0.13620717E-03 ROW 2 -0.31429855E-01 0.11611321E-01-0.25117054E-01-0.26144398E-02 ROW 3 -0.15792120E-02-0.25117054E-01-0.14852093E-02-0.20831905E-01 ROW 4 0.13620717E-03-0.26144398E-02-0.20831905E-01-0.28942888E-02 eigenphases -0.3472992E-01 0.6241331E-03 0.2892886E-01 0.9551037E-01 eigenphase sum 0.903334E-01 scattering length= -0.33411 eps+pi 0.323193E+01 eps+2*pi 0.637352E+01 MaxIter = 4 c.s. = 0.53322491 rmsk= 0.00000000 Abs eps 0.10000000E-05 Rel eps 0.14057798E-10 Time Now = 73.4733 Delta time = 2.9245 End ScatStab + Data Record ScatContSym - 'F' + Command Scat + ---------------------------------------------------------------------- Fege - FEGE exchange potential construction program ---------------------------------------------------------------------- Off set energy for computing fege eta (ecor) = 0.11000000E+02 eV Do E = 0.50000000E+00 eV ( 0.18374663E-01 AU) Time Now = 73.4827 Delta time = 0.0093 End Fege ---------------------------------------------------------------------- ScatStab - Iterative exchange scattering program (rev. 04/25/2005) ---------------------------------------------------------------------- Unit for output of final k matrices (iukmat) = 60 Symmetry type of scattering solution (symtps) = F 1 Form of the Green's operator used (iGrnType) = 0 Flag for dipole operator (DipoleFlag) = F Maximum l for computed scattering solutions (LMaxK) = 5 Maximum number of iterations (itmax) = 15 Convergence criterion on change in rmsq k matrix (cutkdf) = 0.10000000E-05 Maximum l to include in potential (lpotct) = -1 No exchange flag = F Runge Kutta factor used (RungeKuttaFac) = 4 Error estimate for integrals used in convergence test (EpsIntError) = 0.10000000E-07 General print flag (iprnfg) = 0 Number of integration regions (NIntRegionR) = 40 Factor for number of points in asymptotic region (HFacWaveAsym) = 10.0 Asymptotic cutoff (EpsAsym) = 0.10000000E-06 Asymptotic cutoff type (iAsymCond) = 1 Number of integration regions used = 50 Number of partial waves (np) = 21 Number of asymptotic solutions on the right (NAsymR) = 3 Number of asymptotic solutions on the left (NAsymL) = 3 First solution on left to compute is (NAsymLF) = 1 Last solution on left to compute is (NAsymLL) = 3 Maximum in the asymptotic region (lpasym) = 13 Number of partial waves in the asymptotic region (npasym) = 19 Number of orthogonality constraints (NOrthUse) = 0 Number of different asymptotic potentials = 3 Maximum number of asymptotic partial waves = 196 Found polarization potential Maximum l used in usual function (lmax) = 15 Maximum m used in usual function (LMax) = 15 Maxamum l used in expanding static potential (lpotct) = 30 Maximum l used in exapnding the exchange potential (lmaxab) = 30 Higest l included in the expansion of the wave function (lnp) = 15 Higest l included in the K matrix (lna) = 5 Highest l used at large r (lpasym) = 13 Higest l used in the asymptotic potential (lpzb) = 26 Maximum L used in the homogeneous solution (LMaxHomo) = 13 Number of partial waves in the homogeneous solution (npHomo) = 19 Time Now = 73.4888 Delta time = 0.0061 Energy independent setup Compute solution for E = 0.5000000000 eV Found fege potential Charge on the molecule (zz) = 0.0 Assumed asymptotic polarization is 0.00000000E+00 au stpote at the end of the grid For potential 1 i = 1 lval = 0 1/r^n n = 4 StPot(RMax) = -0.11102230E-14 Asymp Coef = -0.32599331E-09 (eV Angs^(n)) i = 2 lval = 1 1/r^n n = 2 StPot(RMax) = 0.12405682E-02 Asymp Moment = -0.58137297E-01 (e Angs^(n-1)) i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = -0.79956270E-18 Asymp Moment = 0.63649855E-15 (e Angs^(n-1)) i = 4 lval = 2 1/r^n n = 3 StPot(RMax) = 0.48056744E-03 Asymp Moment = -0.38255971E+00 (e Angs^(n-1)) For potential 2 i = 1 exps = -0.77040806E+02 -0.20000000E+01 stpote = -0.16103313E-15 i = 2 exps = -0.77040806E+02 -0.20000000E+01 stpote = -0.16103313E-15 i = 3 exps = -0.77040806E+02 -0.20000000E+01 stpote = -0.16103313E-15 i = 4 exps = -0.77040806E+02 -0.20000000E+01 stpote = -0.16103314E-15 For potential 3 i = 1 exps = -0.10666938E+01 -0.36524419E-01 stpote = -0.25327210E-05 i = 2 exps = -0.10666938E+01 -0.36524419E-01 stpote = -0.25327210E-05 i = 3 exps = -0.10666938E+01 -0.36524419E-01 stpote = -0.25327210E-05 i = 4 exps = -0.10666938E+01 -0.36524419E-01 stpote = -0.25327210E-05 Number of asymptotic regions = 33 Final point in integration = 0.44265103E+03 Angstroms Last asymptotic region is special region for dipole potential Time Now = 76.2247 Delta time = 2.7359 End SolveHomo REAL PART - Final K matrix ROW 1 0.13470818E-01-0.18853239E-01-0.13604647E-02 ROW 2 -0.18853239E-01 0.20886682E-02-0.18110383E-01 ROW 3 -0.13604647E-02-0.18110383E-01-0.36426466E-03 eigenphases -0.2316160E-01 0.7262134E-02 0.3108868E-01 eigenphase sum 0.151892E-01 scattering length= -0.07924 eps+pi 0.315678E+01 eps+2*pi 0.629837E+01 MaxIter = 3 c.s. = 0.14892781 rmsk= 0.00000000 Abs eps 0.10000000E-05 Rel eps 0.11621361E-14 Time Now = 77.7441 Delta time = 1.5194 End ScatStab ---------------------------------------------------------------------- Fege - FEGE exchange potential construction program ---------------------------------------------------------------------- Off set energy for computing fege eta (ecor) = 0.11000000E+02 eV Do E = 0.10000000E+01 eV ( 0.36749326E-01 AU) Time Now = 77.7533 Delta time = 0.0092 End Fege ---------------------------------------------------------------------- ScatStab - Iterative exchange scattering program (rev. 04/25/2005) ---------------------------------------------------------------------- Unit for output of final k matrices (iukmat) = 60 Symmetry type of scattering solution (symtps) = F 1 Form of the Green's operator used (iGrnType) = 0 Flag for dipole operator (DipoleFlag) = F Maximum l for computed scattering solutions (LMaxK) = 5 Maximum number of iterations (itmax) = 15 Convergence criterion on change in rmsq k matrix (cutkdf) = 0.10000000E-05 Maximum l to include in potential (lpotct) = -1 No exchange flag = F Runge Kutta factor used (RungeKuttaFac) = 4 Error estimate for integrals used in convergence test (EpsIntError) = 0.10000000E-07 General print flag (iprnfg) = 0 Number of integration regions (NIntRegionR) = 40 Factor for number of points in asymptotic region (HFacWaveAsym) = 10.0 Asymptotic cutoff (EpsAsym) = 0.10000000E-06 Asymptotic cutoff type (iAsymCond) = 1 Number of integration regions used = 50 Number of partial waves (np) = 21 Number of asymptotic solutions on the right (NAsymR) = 3 Number of asymptotic solutions on the left (NAsymL) = 3 First solution on left to compute is (NAsymLF) = 1 Last solution on left to compute is (NAsymLL) = 3 Maximum in the asymptotic region (lpasym) = 13 Number of partial waves in the asymptotic region (npasym) = 19 Number of orthogonality constraints (NOrthUse) = 0 Number of different asymptotic potentials = 3 Maximum number of asymptotic partial waves = 196 Found polarization potential Maximum l used in usual function (lmax) = 15 Maximum m used in usual function (LMax) = 15 Maxamum l used in expanding static potential (lpotct) = 30 Maximum l used in exapnding the exchange potential (lmaxab) = 30 Higest l included in the expansion of the wave function (lnp) = 15 Higest l included in the K matrix (lna) = 5 Highest l used at large r (lpasym) = 13 Higest l used in the asymptotic potential (lpzb) = 26 Maximum L used in the homogeneous solution (LMaxHomo) = 13 Number of partial waves in the homogeneous solution (npHomo) = 19 Time Now = 77.7593 Delta time = 0.0061 Energy independent setup Compute solution for E = 1.0000000000 eV Found fege potential Charge on the molecule (zz) = 0.0 Assumed asymptotic polarization is 0.00000000E+00 au stpote at the end of the grid For potential 1 i = 1 lval = 0 1/r^n n = 4 StPot(RMax) = -0.11102230E-14 Asymp Coef = -0.32599331E-09 (eV Angs^(n)) i = 2 lval = 1 1/r^n n = 2 StPot(RMax) = 0.12405682E-02 Asymp Moment = -0.58137297E-01 (e Angs^(n-1)) i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = -0.79956270E-18 Asymp Moment = 0.63649855E-15 (e Angs^(n-1)) i = 4 lval = 2 1/r^n n = 3 StPot(RMax) = 0.48056744E-03 Asymp Moment = -0.38255971E+00 (e Angs^(n-1)) For potential 2 i = 1 exps = -0.77040806E+02 -0.20000000E+01 stpote = -0.15794537E-15 i = 2 exps = -0.77040806E+02 -0.20000000E+01 stpote = -0.15794537E-15 i = 3 exps = -0.77040806E+02 -0.20000000E+01 stpote = -0.15794537E-15 i = 4 exps = -0.77040806E+02 -0.20000000E+01 stpote = -0.15794538E-15 For potential 3 i = 1 exps = -0.10666938E+01 -0.36524419E-01 stpote = -0.25327210E-05 i = 2 exps = -0.10666938E+01 -0.36524419E-01 stpote = -0.25327210E-05 i = 3 exps = -0.10666938E+01 -0.36524419E-01 stpote = -0.25327210E-05 i = 4 exps = -0.10666938E+01 -0.36524419E-01 stpote = -0.25327210E-05 Number of asymptotic regions = 36 Final point in integration = 0.35133697E+03 Angstroms Last asymptotic region is special region for dipole potential Time Now = 80.5130 Delta time = 2.7536 End SolveHomo REAL PART - Final K matrix ROW 1 0.24834729E-01-0.19535923E-01-0.16459989E-02 ROW 2 -0.19535923E-01 0.42645254E-02-0.18243989E-01 ROW 3 -0.16459989E-02-0.18243989E-01-0.33567762E-03 eigenphases -0.2123235E-01 0.1142394E-01 0.3855557E-01 eigenphase sum 0.287472E-01 scattering length= -0.10607 eps+pi 0.317034E+01 eps+2*pi 0.631193E+01 MaxIter = 3 c.s. = 0.09896504 rmsk= 0.00000000 Abs eps 0.10000000E-05 Rel eps 0.12009603E-13 Time Now = 82.0398 Delta time = 1.5268 End ScatStab + Data Record ScatContSym - 'G' + Command Scat + ---------------------------------------------------------------------- Fege - FEGE exchange potential construction program ---------------------------------------------------------------------- Off set energy for computing fege eta (ecor) = 0.11000000E+02 eV Do E = 0.50000000E+00 eV ( 0.18374663E-01 AU) Time Now = 82.0490 Delta time = 0.0092 End Fege ---------------------------------------------------------------------- ScatStab - Iterative exchange scattering program (rev. 04/25/2005) ---------------------------------------------------------------------- Unit for output of final k matrices (iukmat) = 60 Symmetry type of scattering solution (symtps) = G 1 Form of the Green's operator used (iGrnType) = 0 Flag for dipole operator (DipoleFlag) = F Maximum l for computed scattering solutions (LMaxK) = 5 Maximum number of iterations (itmax) = 15 Convergence criterion on change in rmsq k matrix (cutkdf) = 0.10000000E-05 Maximum l to include in potential (lpotct) = -1 No exchange flag = F Runge Kutta factor used (RungeKuttaFac) = 4 Error estimate for integrals used in convergence test (EpsIntError) = 0.10000000E-07 General print flag (iprnfg) = 0 Number of integration regions (NIntRegionR) = 40 Factor for number of points in asymptotic region (HFacWaveAsym) = 10.0 Asymptotic cutoff (EpsAsym) = 0.10000000E-06 Asymptotic cutoff type (iAsymCond) = 1 Number of integration regions used = 50 Number of partial waves (np) = 18 Number of asymptotic solutions on the right (NAsymR) = 2 Number of asymptotic solutions on the left (NAsymL) = 2 First solution on left to compute is (NAsymLF) = 1 Last solution on left to compute is (NAsymLL) = 2 Maximum in the asymptotic region (lpasym) = 13 Number of partial waves in the asymptotic region (npasym) = 18 Number of orthogonality constraints (NOrthUse) = 0 Number of different asymptotic potentials = 3 Maximum number of asymptotic partial waves = 196 Found polarization potential Maximum l used in usual function (lmax) = 15 Maximum m used in usual function (LMax) = 15 Maxamum l used in expanding static potential (lpotct) = 30 Maximum l used in exapnding the exchange potential (lmaxab) = 30 Higest l included in the expansion of the wave function (lnp) = 13 Higest l included in the K matrix (lna) = 5 Highest l used at large r (lpasym) = 13 Higest l used in the asymptotic potential (lpzb) = 26 Maximum L used in the homogeneous solution (LMaxHomo) = 13 Number of partial waves in the homogeneous solution (npHomo) = 18 Time Now = 82.0550 Delta time = 0.0060 Energy independent setup Compute solution for E = 0.5000000000 eV Found fege potential Charge on the molecule (zz) = 0.0 Assumed asymptotic polarization is 0.00000000E+00 au stpote at the end of the grid For potential 1 i = 1 lval = 0 1/r^n n = 4 StPot(RMax) = -0.11102230E-14 Asymp Coef = -0.32599331E-09 (eV Angs^(n)) i = 2 lval = 1 1/r^n n = 2 StPot(RMax) = 0.12405682E-02 Asymp Moment = -0.58137297E-01 (e Angs^(n-1)) i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = -0.79956270E-18 Asymp Moment = 0.63649855E-15 (e Angs^(n-1)) i = 4 lval = 2 1/r^n n = 3 StPot(RMax) = 0.48056744E-03 Asymp Moment = -0.38255971E+00 (e Angs^(n-1)) For potential 2 i = 1 exps = -0.77040806E+02 -0.20000000E+01 stpote = -0.16103313E-15 i = 2 exps = -0.77040806E+02 -0.20000000E+01 stpote = -0.16103313E-15 i = 3 exps = -0.77040806E+02 -0.20000000E+01 stpote = -0.16103313E-15 i = 4 exps = -0.77040806E+02 -0.20000000E+01 stpote = -0.16103314E-15 For potential 3 i = 1 exps = -0.10666938E+01 -0.36524419E-01 stpote = -0.25327210E-05 i = 2 exps = -0.10666938E+01 -0.36524419E-01 stpote = -0.25327210E-05 i = 3 exps = -0.10666938E+01 -0.36524419E-01 stpote = -0.25327210E-05 i = 4 exps = -0.10666938E+01 -0.36524419E-01 stpote = -0.25327210E-05 Number of asymptotic regions = 33 Final point in integration = 0.44265103E+03 Angstroms Last asymptotic region is special region for dipole potential Time Now = 84.5415 Delta time = 2.4865 End SolveHomo REAL PART - Final K matrix ROW 1 0.79806836E-02-0.13599067E-01 ROW 2 -0.13599067E-01 0.22100196E-02 eigenphases -0.8806211E-02 0.1899486E-01 eigenphase sum 0.101886E-01 scattering length= -0.05315 eps+pi 0.315178E+01 eps+2*pi 0.629337E+01 MaxIter = 3 c.s. = 0.04197036 rmsk= 0.00000000 Abs eps 0.10000000E-05 Rel eps 0.21509937E-17 Time Now = 85.5735 Delta time = 1.0320 End ScatStab ---------------------------------------------------------------------- Fege - FEGE exchange potential construction program ---------------------------------------------------------------------- Off set energy for computing fege eta (ecor) = 0.11000000E+02 eV Do E = 0.10000000E+01 eV ( 0.36749326E-01 AU) Time Now = 85.5827 Delta time = 0.0092 End Fege ---------------------------------------------------------------------- ScatStab - Iterative exchange scattering program (rev. 04/25/2005) ---------------------------------------------------------------------- Unit for output of final k matrices (iukmat) = 60 Symmetry type of scattering solution (symtps) = G 1 Form of the Green's operator used (iGrnType) = 0 Flag for dipole operator (DipoleFlag) = F Maximum l for computed scattering solutions (LMaxK) = 5 Maximum number of iterations (itmax) = 15 Convergence criterion on change in rmsq k matrix (cutkdf) = 0.10000000E-05 Maximum l to include in potential (lpotct) = -1 No exchange flag = F Runge Kutta factor used (RungeKuttaFac) = 4 Error estimate for integrals used in convergence test (EpsIntError) = 0.10000000E-07 General print flag (iprnfg) = 0 Number of integration regions (NIntRegionR) = 40 Factor for number of points in asymptotic region (HFacWaveAsym) = 10.0 Asymptotic cutoff (EpsAsym) = 0.10000000E-06 Asymptotic cutoff type (iAsymCond) = 1 Number of integration regions used = 50 Number of partial waves (np) = 18 Number of asymptotic solutions on the right (NAsymR) = 2 Number of asymptotic solutions on the left (NAsymL) = 2 First solution on left to compute is (NAsymLF) = 1 Last solution on left to compute is (NAsymLL) = 2 Maximum in the asymptotic region (lpasym) = 13 Number of partial waves in the asymptotic region (npasym) = 18 Number of orthogonality constraints (NOrthUse) = 0 Number of different asymptotic potentials = 3 Maximum number of asymptotic partial waves = 196 Found polarization potential Maximum l used in usual function (lmax) = 15 Maximum m used in usual function (LMax) = 15 Maxamum l used in expanding static potential (lpotct) = 30 Maximum l used in exapnding the exchange potential (lmaxab) = 30 Higest l included in the expansion of the wave function (lnp) = 13 Higest l included in the K matrix (lna) = 5 Highest l used at large r (lpasym) = 13 Higest l used in the asymptotic potential (lpzb) = 26 Maximum L used in the homogeneous solution (LMaxHomo) = 13 Number of partial waves in the homogeneous solution (npHomo) = 18 Time Now = 85.5887 Delta time = 0.0060 Energy independent setup Compute solution for E = 1.0000000000 eV Found fege potential Charge on the molecule (zz) = 0.0 Assumed asymptotic polarization is 0.00000000E+00 au stpote at the end of the grid For potential 1 i = 1 lval = 0 1/r^n n = 4 StPot(RMax) = -0.11102230E-14 Asymp Coef = -0.32599331E-09 (eV Angs^(n)) i = 2 lval = 1 1/r^n n = 2 StPot(RMax) = 0.12405682E-02 Asymp Moment = -0.58137297E-01 (e Angs^(n-1)) i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = -0.79956270E-18 Asymp Moment = 0.63649855E-15 (e Angs^(n-1)) i = 4 lval = 2 1/r^n n = 3 StPot(RMax) = 0.48056744E-03 Asymp Moment = -0.38255971E+00 (e Angs^(n-1)) For potential 2 i = 1 exps = -0.77040806E+02 -0.20000000E+01 stpote = -0.15794537E-15 i = 2 exps = -0.77040806E+02 -0.20000000E+01 stpote = -0.15794537E-15 i = 3 exps = -0.77040806E+02 -0.20000000E+01 stpote = -0.15794537E-15 i = 4 exps = -0.77040806E+02 -0.20000000E+01 stpote = -0.15794538E-15 For potential 3 i = 1 exps = -0.10666938E+01 -0.36524419E-01 stpote = -0.25327210E-05 i = 2 exps = -0.10666938E+01 -0.36524419E-01 stpote = -0.25327210E-05 i = 3 exps = -0.10666938E+01 -0.36524419E-01 stpote = -0.25327210E-05 i = 4 exps = -0.10666938E+01 -0.36524419E-01 stpote = -0.25327210E-05 Number of asymptotic regions = 36 Final point in integration = 0.35133697E+03 Angstroms Last asymptotic region is special region for dipole potential Time Now = 88.0715 Delta time = 2.4828 End SolveHomo REAL PART - Final K matrix ROW 1 0.12077683E-01-0.13766358E-01 ROW 2 -0.13766358E-01 0.32481473E-02 eigenphases -0.6793909E-02 0.2211624E-01 eigenphase sum 0.153223E-01 scattering length= -0.05652 eps+pi 0.315691E+01 eps+2*pi 0.629851E+01 MaxIter = 3 c.s. = 0.02562434 rmsk= 0.00000000 Abs eps 0.10000000E-05 Rel eps 0.91495413E-16 Time Now = 89.1024 Delta time = 1.0309 End ScatStab + Command TotalCrossSection + Using LMaxK 5 Continuum Symmetry S - E (eV) XS(angs^2) EPS(radians) 0.500000 6.545666 -0.241521 1.000000 8.779575 -0.443771 Continuum Symmetry A2 - E (eV) XS(angs^2) EPS(radians) 0.500000 0.000000 0.000000 1.000000 0.000000 0.000000 Continuum Symmetry B1 - E (eV) XS(angs^2) EPS(radians) 0.500000 0.002921 0.005523 1.000000 0.002952 0.007852 Continuum Symmetry B2 - E (eV) XS(angs^2) EPS(radians) 0.500000 0.002921 0.005523 1.000000 0.002952 0.007852 Continuum Symmetry P - E (eV) XS(angs^2) EPS(radians) 0.500000 4.701588 0.190060 1.000000 5.271258 0.350021 Continuum Symmetry D - E (eV) XS(angs^2) EPS(radians) 0.500000 0.496908 0.034915 1.000000 0.533225 0.090333 Continuum Symmetry F - E (eV) XS(angs^2) EPS(radians) 0.500000 0.148928 0.015189 1.000000 0.098965 0.028747 Continuum Symmetry G - E (eV) XS(angs^2) EPS(radians) 0.500000 0.041970 0.010189 1.000000 0.025624 0.015322 Largest value of LMaxK found 5 Total Cross Sections Energy Total Cross Section 0.50000 17.33030 1.00000 20.64362 Time Now = 89.1042 Delta time = 0.0018 Finalize