Execution on n0164.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 17:35:10.490 (GMT -0800) Using 20 processors Current git commit sha-1 836b26dfd5ffae0073e0f736b518bccf827345c3 ---------------------------------------------------------------------- + Start of Input Records # # input file for test07 # # electron scattering from N2 molden SCF, polarization potential, low energy # 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 FegeEng 13.0 # Energy correction (in eV) used in the fege potential ScatContSym 'PG' # Scattering symmetry LMaxK 6 # Maximum l in the K matirx ScatEng 3.401425 # list of scattering energies Convert '/global/home/users/rlucchese/Applications/ePolyScat/tests/test07.molden2012' 'molden' GetBlms ExpOrb GetPot Scat TotalCrossSection + End of input reached + Data Record LMax - 15 + Data Record EMax - 50.0 + Data Record EngForm - 0 0 + Data Record FegeEng - 13.0 + Data Record ScatContSym - 'PG' + Data Record LMaxK - 6 + Data Record ScatEng - 3.401425 + Command Convert + '/global/home/users/rlucchese/Applications/ePolyScat/tests/test07.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 110 basis functions Selecting orbitals Number of orbitals selected is 7 Selecting 1 1 SymOrb = 1.1 Ene = -15.6842 Spin =Alpha Occup = 2.000000 Selecting 2 2 SymOrb = 1.5 Ene = -15.6806 Spin =Alpha Occup = 2.000000 Selecting 3 3 SymOrb = 2.1 Ene = -1.4752 Spin =Alpha Occup = 2.000000 Selecting 4 4 SymOrb = 2.5 Ene = -0.7786 Spin =Alpha Occup = 2.000000 Selecting 5 5 SymOrb = 3.1 Ene = -0.6350 Spin =Alpha Occup = 2.000000 Selecting 6 6 SymOrb = 1.3 Ene = -0.6161 Spin =Alpha Occup = 2.000000 Selecting 7 7 SymOrb = 1.2 Ene = -0.6161 Spin =Alpha Occup = 2.000000 Atoms found 2 Coordinates in Angstroms Z = 7 ZS = 7 r = 0.0000000000 0.0000000000 -0.5470000000 Z = 7 ZS = 7 r = 0.0000000000 0.0000000000 0.5470000000 Maximum distance from expansion center is 0.5470000000 + Command GetBlms + ---------------------------------------------------------------------- GetPGroup - determine point group from geometry ---------------------------------------------------------------------- Found point group DAh Reduce angular grid using nthd = 2 nphid = 4 Found point group for abelian subgroup D2h Time Now = 0.0415 Delta time = 0.0415 End GetPGroup List of unique axes N Vector Z R 1 0.00000 0.00000 1.00000 7 0.54700 7 0.54700 List of corresponding x axes N Vector 1 1.00000 0.00000 0.00000 Computed default value of LMaxA = 11 Determining angular grid in GetAxMax LMax = 15 LMaxA = 11 LMaxAb = 30 MMax = 3 MMaxAbFlag = 2 For axis 1 mvals: 0 1 2 3 4 5 6 7 8 9 10 11 3 3 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 14 14 14 14 6 6 6 6 ---------------------------------------------------------------------- SymGen - generate symmetry adapted functions ---------------------------------------------------------------------- Point group is DAh LMax 15 The dimension of each irreducable representation is SG ( 1) A2G ( 1) B1G ( 1) B2G ( 1) PG ( 2) DG ( 2) FG ( 2) GG ( 2) SU ( 1) A2U ( 1) B1U ( 1) B2U ( 1) PU ( 2) DU ( 2) FU ( 2) GU ( 2) Number of symmetry operations in the abelian subgroup (excluding E) = 7 The operations are - 12 22 32 2 3 21 31 Rep Component Sym Num Num Found Eigenvalues of abelian sub-group SG 1 1 9 1 1 1 1 1 1 1 A2G 1 2 1 1 -1 -1 1 1 -1 -1 B1G 1 3 3 -1 1 -1 1 -1 1 -1 B2G 1 4 3 -1 -1 1 1 -1 -1 1 PG 1 5 8 -1 -1 1 1 -1 -1 1 PG 2 6 8 -1 1 -1 1 -1 1 -1 DG 1 7 9 1 -1 -1 1 1 -1 -1 DG 2 8 9 1 1 1 1 1 1 1 FG 1 9 8 -1 -1 1 1 -1 -1 1 FG 2 10 8 -1 1 -1 1 -1 1 -1 GG 1 11 7 1 -1 -1 1 1 -1 -1 GG 2 12 7 1 1 1 1 1 1 1 SU 1 13 9 1 -1 -1 -1 -1 1 1 A2U 1 14 1 1 1 1 -1 -1 -1 -1 B1U 1 15 4 -1 -1 1 -1 1 1 -1 B2U 1 16 4 -1 1 -1 -1 1 -1 1 PU 1 17 11 -1 -1 1 -1 1 1 -1 PU 2 18 11 -1 1 -1 -1 1 -1 1 DU 1 19 9 1 -1 -1 -1 -1 1 1 DU 2 20 9 1 1 1 -1 -1 -1 -1 FU 1 21 10 -1 -1 1 -1 1 1 -1 FU 2 22 10 -1 1 -1 -1 1 -1 1 GU 1 23 7 1 -1 -1 -1 -1 1 1 GU 2 24 7 1 1 1 -1 -1 -1 -1 Time Now = 0.2838 Delta time = 0.2423 End SymGen Number of partial waves for each l in the full symmetry up to LMaxA SG 1 0( 1) 1( 1) 2( 2) 3( 2) 4( 3) 5( 3) 6( 4) 7( 4) 8( 5) 9( 5) 10( 7) 11( 7) A2G 1 0( 0) 1( 0) 2( 0) 3( 0) 4( 0) 5( 0) 6( 0) 7( 0) 8( 0) 9( 0) 10( 1) 11( 1) B1G 1 0( 0) 1( 0) 2( 0) 3( 0) 4( 0) 5( 0) 6( 1) 7( 1) 8( 2) 9( 2) 10( 3) 11( 3) B2G 1 0( 0) 1( 0) 2( 0) 3( 0) 4( 0) 5( 0) 6( 1) 7( 1) 8( 2) 9( 2) 10( 3) 11( 3) PG 1 0( 0) 1( 0) 2( 1) 3( 1) 4( 2) 5( 2) 6( 3) 7( 3) 8( 4) 9( 4) 10( 6) 11( 6) PG 2 0( 0) 1( 0) 2( 1) 3( 1) 4( 2) 5( 2) 6( 3) 7( 3) 8( 4) 9( 4) 10( 6) 11( 6) DG 1 0( 0) 1( 0) 2( 1) 3( 1) 4( 2) 5( 2) 6( 3) 7( 3) 8( 5) 9( 5) 10( 7) 11( 7) DG 2 0( 0) 1( 0) 2( 1) 3( 1) 4( 2) 5( 2) 6( 3) 7( 3) 8( 5) 9( 5) 10( 7) 11( 7) FG 1 0( 0) 1( 0) 2( 0) 3( 0) 4( 1) 5( 1) 6( 2) 7( 2) 8( 4) 9( 4) 10( 6) 11( 6) FG 2 0( 0) 1( 0) 2( 0) 3( 0) 4( 1) 5( 1) 6( 2) 7( 2) 8( 4) 9( 4) 10( 6) 11( 6) GG 1 0( 0) 1( 0) 2( 0) 3( 0) 4( 1) 5( 1) 6( 3) 7( 3) 8( 5) 9( 5) 10( 7) 11( 7) GG 2 0( 0) 1( 0) 2( 0) 3( 0) 4( 1) 5( 1) 6( 3) 7( 3) 8( 5) 9( 5) 10( 7) 11( 7) SU 1 0( 0) 1( 1) 2( 1) 3( 2) 4( 2) 5( 3) 6( 3) 7( 4) 8( 4) 9( 5) 10( 5) 11( 7) A2U 1 0( 0) 1( 0) 2( 0) 3( 0) 4( 0) 5( 0) 6( 0) 7( 0) 8( 0) 9( 0) 10( 0) 11( 1) B1U 1 0( 0) 1( 0) 2( 0) 3( 0) 4( 0) 5( 1) 6( 1) 7( 2) 8( 2) 9( 3) 10( 3) 11( 4) B2U 1 0( 0) 1( 0) 2( 0) 3( 0) 4( 0) 5( 1) 6( 1) 7( 2) 8( 2) 9( 3) 10( 3) 11( 4) PU 1 0( 0) 1( 1) 2( 1) 3( 2) 4( 2) 5( 3) 6( 3) 7( 4) 8( 4) 9( 6) 10( 6) 11( 9) PU 2 0( 0) 1( 1) 2( 1) 3( 2) 4( 2) 5( 3) 6( 3) 7( 4) 8( 4) 9( 6) 10( 6) 11( 9) DU 1 0( 0) 1( 0) 2( 0) 3( 1) 4( 1) 5( 2) 6( 2) 7( 3) 8( 3) 9( 5) 10( 5) 11( 7) DU 2 0( 0) 1( 0) 2( 0) 3( 1) 4( 1) 5( 2) 6( 2) 7( 3) 8( 3) 9( 5) 10( 5) 11( 7) FU 1 0( 0) 1( 0) 2( 0) 3( 1) 4( 1) 5( 2) 6( 2) 7( 4) 8( 4) 9( 6) 10( 6) 11( 8) FU 2 0( 0) 1( 0) 2( 0) 3( 1) 4( 1) 5( 2) 6( 2) 7( 4) 8( 4) 9( 6) 10( 6) 11( 8) GU 1 0( 0) 1( 0) 2( 0) 3( 0) 4( 0) 5( 1) 6( 1) 7( 3) 8( 3) 9( 5) 10( 5) 11( 7) GU 2 0( 0) 1( 0) 2( 0) 3( 0) 4( 0) 5( 1) 6( 1) 7( 3) 8( 3) 9( 5) 10( 5) 11( 7) ---------------------------------------------------------------------- SymGen - generate symmetry adapted functions ---------------------------------------------------------------------- Point group is D2h LMax 30 The dimension of each irreducable representation is AG ( 1) B1G ( 1) B2G ( 1) B3G ( 1) AU ( 1) B1U ( 1) B2U ( 1) B3U ( 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 0.000000 0.000000 1.000000 ang = 1 2 type = 2 axis = 3 3 1.000000 0.000000 0.000000 ang = 1 2 type = 2 axis = 1 4 0.000000 1.000000 0.000000 ang = 1 2 type = 2 axis = 2 5 0.000000 0.000000 1.000000 ang = 1 2 type = 3 axis = 3 6 0.000000 0.000000 1.000000 ang = 0 1 type = 1 axis = 3 7 1.000000 0.000000 0.000000 ang = 0 1 type = 1 axis = 1 8 0.000000 1.000000 0.000000 ang = 0 1 type = 1 axis = 2 irep = 1 sym =AG 1 eigs = 1 1 1 1 1 1 1 1 irep = 2 sym =B1G 1 eigs = 1 1 -1 -1 1 1 -1 -1 irep = 3 sym =B2G 1 eigs = 1 -1 -1 1 1 -1 -1 1 irep = 4 sym =B3G 1 eigs = 1 -1 1 -1 1 -1 1 -1 irep = 5 sym =AU 1 eigs = 1 1 1 1 -1 -1 -1 -1 irep = 6 sym =B1U 1 eigs = 1 1 -1 -1 -1 -1 1 1 irep = 7 sym =B2U 1 eigs = 1 -1 -1 1 -1 1 1 -1 irep = 8 sym =B3U 1 eigs = 1 -1 1 -1 -1 1 -1 1 Number of symmetry operations in the abelian subgroup (excluding E) = 7 The operations are - 2 3 4 5 6 7 8 Rep Component Sym Num Num Found Eigenvalues of abelian sub-group AG 1 1 102 1 1 1 1 1 1 1 B1G 1 2 86 1 -1 -1 1 1 -1 -1 B2G 1 3 86 -1 -1 1 1 -1 -1 1 B3G 1 4 86 -1 1 -1 1 -1 1 -1 AU 1 5 75 1 1 1 -1 -1 -1 -1 B1U 1 6 90 1 -1 -1 -1 -1 1 1 B2U 1 7 86 -1 -1 1 -1 1 1 -1 B3U 1 8 86 -1 1 -1 -1 1 -1 1 Time Now = 0.2874 Delta time = 0.0036 End SymGen + Command ExpOrb + In GetRMax, RMaxEps = 0.10000000E-05 RMax = 9.6359860816 Angs ---------------------------------------------------------------------- GenGrid - Generate Radial Grid ---------------------------------------------------------------------- HFacGauss 10.00000 HFacWave 10.00000 GridFac 1 MinExpFac 300.00000 Maximum R in the grid (RMax) = 9.63599 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) = 9.63599 Angs Factor to increase grid by (GridFac) = 1 1 Center at = 0.00000 Angs Alpha Max = 0.10000E+01 2 Center at = 0.54700 Angs Alpha Max = 0.14700E+05 Generated Grid irg nin ntot step Angs R end Angs 1 8 8 0.18998E-02 0.01520 2 8 16 0.26749E-02 0.03660 3 8 24 0.43054E-02 0.07104 4 8 32 0.57696E-02 0.11720 5 8 40 0.67259E-02 0.17101 6 8 48 0.68378E-02 0.22571 7 8 56 0.62927E-02 0.27605 8 8 64 0.61050E-02 0.32489 9 8 72 0.67380E-02 0.37879 10 8 80 0.77685E-02 0.44094 11 8 88 0.48305E-02 0.47958 12 8 96 0.30704E-02 0.50415 13 8 104 0.19517E-02 0.51976 14 8 112 0.12406E-02 0.52969 15 8 120 0.78856E-03 0.53599 16 8 128 0.54521E-03 0.54036 17 8 136 0.45672E-03 0.54401 18 8 144 0.37374E-03 0.54700 19 8 152 0.43646E-03 0.55049 20 8 160 0.46530E-03 0.55421 21 8 168 0.57358E-03 0.55880 22 8 176 0.87025E-03 0.56576 23 8 184 0.13836E-02 0.57683 24 8 192 0.21997E-02 0.59443 25 8 200 0.34972E-02 0.62241 26 8 208 0.55601E-02 0.66689 27 8 216 0.88398E-02 0.73761 28 8 224 0.14054E-01 0.85004 29 8 232 0.17629E-01 0.99108 30 8 240 0.20554E-01 1.15551 31 8 248 0.29077E-01 1.38812 32 8 256 0.41231E-01 1.71797 33 8 264 0.46626E-01 2.09097 34 8 272 0.51232E-01 2.50083 35 8 280 0.55135E-01 2.94191 36 8 288 0.58434E-01 3.40939 37 8 296 0.61228E-01 3.89921 38 8 304 0.63602E-01 4.40802 39 8 312 0.65632E-01 4.93308 40 8 320 0.67378E-01 5.47210 41 8 328 0.68888E-01 6.02321 42 8 336 0.70204E-01 6.58485 43 8 344 0.71357E-01 7.15571 44 8 352 0.72374E-01 7.73470 45 8 360 0.73275E-01 8.32090 46 8 368 0.74079E-01 8.91353 47 8 376 0.74798E-01 9.51191 48 8 384 0.15509E-01 9.63599 Time Now = 0.2988 Delta time = 0.0114 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) = 11 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 = 10 Actual value of lmasym found = 11 Number of regions of the same l expansion (NAngReg) = 8 Angular regions 1 L = 2 from ( 1) 0.00190 to ( 7) 0.01330 2 L = 4 from ( 8) 0.01520 to ( 15) 0.03392 3 L = 6 from ( 16) 0.03660 to ( 23) 0.06674 4 L = 7 from ( 24) 0.07104 to ( 31) 0.11143 5 L = 9 from ( 32) 0.11720 to ( 39) 0.16428 6 L = 11 from ( 40) 0.17101 to ( 47) 0.21887 7 L = 15 from ( 48) 0.22571 to ( 240) 1.15551 8 L = 11 from ( 241) 1.18459 to ( 384) 9.63599 There are 2 angular regions for computing spherical harmonics 1 lval = 11 2 lval = 15 Maximum number of processors is 47 Last grid points by processor WorkExp = 1.500 Proc id = -1 Last grid point = 1 Proc id = 0 Last grid point = 48 Proc id = 1 Last grid point = 64 Proc id = 2 Last grid point = 80 Proc id = 3 Last grid point = 96 Proc id = 4 Last grid point = 112 Proc id = 5 Last grid point = 128 Proc id = 6 Last grid point = 144 Proc id = 7 Last grid point = 152 Proc id = 8 Last grid point = 168 Proc id = 9 Last grid point = 184 Proc id = 10 Last grid point = 200 Proc id = 11 Last grid point = 216 Proc id = 12 Last grid point = 232 Proc id = 13 Last grid point = 248 Proc id = 14 Last grid point = 272 Proc id = 15 Last grid point = 296 Proc id = 16 Last grid point = 320 Proc id = 17 Last grid point = 344 Proc id = 18 Last grid point = 368 Proc id = 19 Last grid point = 384 Time Now = 0.3017 Delta time = 0.0029 End AngGCt ---------------------------------------------------------------------- RotOrb - Determine rotation of degenerate orbitals ---------------------------------------------------------------------- R of maximum density 1 Orig 1 Eng = -15.684200 SG 1 at max irg = 152 r = 0.55049 2 Orig 2 Eng = -15.680600 SU 1 at max irg = 152 r = 0.55049 3 Orig 3 Eng = -1.475200 SG 1 at max irg = 144 r = 0.54700 4 Orig 4 Eng = -0.778600 SU 1 at max irg = 232 r = 0.99108 5 Orig 5 Eng = -0.635000 SG 1 at max irg = 232 r = 0.99108 6 Orig 6 Eng = -0.616100 PU 1 at max irg = 208 r = 0.66689 7 Orig 7 Eng = -0.616100 PU 2 at max irg = 208 r = 0.66689 Rotation coefficients for orbital 1 grp = 1 SG 1 1 1.0000000000 Rotation coefficients for orbital 2 grp = 2 SU 1 1 1.0000000000 Rotation coefficients for orbital 3 grp = 3 SG 1 1 1.0000000000 Rotation coefficients for orbital 4 grp = 4 SU 1 1 1.0000000000 Rotation coefficients for orbital 5 grp = 5 SG 1 1 1.0000000000 Rotation coefficients for orbital 6 grp = 6 PU 1 1 1.0000000000 2 -0.0000000000 Rotation coefficients for orbital 7 grp = 6 PU 2 1 0.0000000000 2 1.0000000000 Number of orbital groups and degeneracis are 6 1 1 1 1 1 2 Number of orbital groups and number of electrons when fully occupied 6 2 2 2 2 2 4 Time Now = 0.3313 Delta time = 0.0296 End RotOrb ---------------------------------------------------------------------- ExpOrb - Single Center Expansion Program ---------------------------------------------------------------------- First orbital group to expand (mofr) = 1 Last orbital group to expand (moto) = 6 Orbital 1 of SG 1 symmetry normalization integral = 0.98788415 Orbital 2 of SU 1 symmetry normalization integral = 0.99051993 Orbital 3 of SG 1 symmetry normalization integral = 0.99928703 Orbital 4 of SU 1 symmetry normalization integral = 0.99958568 Orbital 5 of SG 1 symmetry normalization integral = 0.99994442 Orbital 6 of PU 1 symmetry normalization integral = 0.99999098 Time Now = 0.4091 Delta time = 0.0778 End ExpOrb + Command GetPot + ---------------------------------------------------------------------- Den - Electron density construction program ---------------------------------------------------------------------- Total density = 14.00000000 Time Now = 0.4115 Delta time = 0.0023 End Den ---------------------------------------------------------------------- StPot - Compute the static potential from the density ---------------------------------------------------------------------- vasymp = 0.14000000E+02 facnorm = 0.10000000E+01 Time Now = 0.4162 Delta time = 0.0048 Electronic part Time Now = 0.4165 Delta time = 0.0003 End StPot + Command Scat + ---------------------------------------------------------------------- Fege - FEGE exchange potential construction program ---------------------------------------------------------------------- Off set energy for computing fege eta (ecor) = 0.13000000E+02 eV Do E = 0.34014250E+01 eV ( 0.12500008E+00 AU) Time Now = 0.4210 Delta time = 0.0045 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) = PG 1 Form of the Green's operator used (iGrnType) = 0 Flag for dipole operator (DipoleFlag) = F Maximum l for computed scattering solutions (LMaxK) = 6 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 = 48 Number of partial waves (np) = 8 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) = 11 Number of partial waves in the asymptotic region (npasym) = 6 Number of orthogonality constraints (NOrthUse) = 0 Number of different asymptotic potentials = 3 Maximum number of asymptotic partial waves = 78 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) = 14 Higest l included in the K matrix (lna) = 6 Highest l used at large r (lpasym) = 11 Higest l used in the asymptotic potential (lpzb) = 22 Maximum L used in the homogeneous solution (LMaxHomo) = 11 Number of partial waves in the homogeneous solution (npHomo) = 6 Time Now = 0.4243 Delta time = 0.0034 Energy independent setup Compute solution for E = 3.4014250000 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) = -0.44408921E-15 Asymp Coef = -0.10418507E-09 (eV Angs^(n)) i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = 0.33692038E-18 Asymp Moment = -0.22665995E-15 (e Angs^(n-1)) i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = 0.24254356E-03 Asymp Moment = -0.16316885E+00 (e Angs^(n-1)) i = 4 lval = 4 1/r^n n = 5 StPot(RMax) = -0.13868901E-20 Asymp Moment = 0.15593887E-15 (e Angs^(n-1)) i = 5 lval = 4 1/r^n n = 5 StPot(RMax) = 0.36070458E-20 Asymp Moment = -0.40556828E-15 (e Angs^(n-1)) i = 6 lval = 4 1/r^n n = 5 StPot(RMax) = 0.44248900E-05 Asymp Moment = -0.49752489E+00 (e Angs^(n-1)) For potential 2 i = 1 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.11514164E-15 i = 2 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.11514164E-15 i = 3 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.11514163E-15 i = 4 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.11514162E-15 For potential 3 Number of asymptotic regions = 63 Final point in integration = 0.17552479E+03 Angstroms Time Now = 0.7901 Delta time = 0.3658 End SolveHomo REAL PART - Final K matrix ROW 1 0.76318088E+00 0.68888007E-02 0.26609868E-04 ROW 2 0.68888007E-02-0.50005502E-02-0.19317231E-02 ROW 3 0.26609873E-04-0.19317231E-02-0.26433907E-02 eigenphases -0.6132030E-02 -0.1573605E-02 0.6519227E+00 eigenphase sum 0.644217E+00 scattering length= -1.50224 eps+pi 0.378581E+01 eps+2*pi 0.692740E+01 MaxIter = 7 c.s. = 5.18191022 rmsk= 0.00000000 Abs eps 0.10000000E-05 Rel eps 0.11337485E-07 Time Now = 2.0075 Delta time = 1.2174 End ScatStab + Command TotalCrossSection + Using LMaxK 6 Continuum Symmetry PG - E (eV) XS(angs^2) EPS(radians) 3.401425 5.181910 0.644217 Largest value of LMaxK found 6 Total Cross Sections Energy Total Cross Section 3.40143 10.36382 Time Now = 2.0080 Delta time = 0.0005 Finalize