Execution on n0213.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 17:35:16.223 (GMT -0800) Using 20 processors Current git commit sha-1 836b26dfd5ffae0073e0f736b518bccf827345c3 ---------------------------------------------------------------------- + Start of Input Records # # input file for test32 # # electron scattering from Pt atom # LMax 8 # 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 10.0 # 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/test32.molden2012' 'molden' GetBlms ExpOrb GetPot ScatContSym 'AG' # Scattering symmetry Scat 1.0 TotalCrossSection + End of input reached + Data Record LMax - 8 + Data Record EMax - 50.0 + Data Record EngForm - 0 0 + Data Record FegeEng - 10.0 + Data Record LMaxK - 5 + Command Convert + '/global/home/users/rlucchese/Applications/ePolyScat/tests/test32.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 98 basis functions Selecting orbitals Number of orbitals selected is 39 Selecting 1 1 SymOrb = 1.1 Ene = -2898.0841 Spin =Alpha Occup = 2.000000 Selecting 2 2 SymOrb = 2.1 Ene = -514.4352 Spin =Alpha Occup = 2.000000 Selecting 3 3 SymOrb = 1.5 Ene = -447.2585 Spin =Alpha Occup = 2.000000 Selecting 4 4 SymOrb = 1.2 Ene = -447.2585 Spin =Alpha Occup = 2.000000 Selecting 5 5 SymOrb = 1.3 Ene = -447.2585 Spin =Alpha Occup = 2.000000 Selecting 6 6 SymOrb = 3.1 Ene = -123.2163 Spin =Alpha Occup = 2.000000 Selecting 7 7 SymOrb = 2.5 Ene = -103.2581 Spin =Alpha Occup = 2.000000 Selecting 8 8 SymOrb = 2.2 Ene = -103.2581 Spin =Alpha Occup = 2.000000 Selecting 9 9 SymOrb = 2.3 Ene = -103.2581 Spin =Alpha Occup = 2.000000 Selecting 10 10 SymOrb = 4.1 Ene = -80.7532 Spin =Alpha Occup = 2.000000 Selecting 11 11 SymOrb = 1.7 Ene = -80.7532 Spin =Alpha Occup = 2.000000 Selecting 12 12 SymOrb = 1.6 Ene = -80.7532 Spin =Alpha Occup = 2.000000 Selecting 13 13 SymOrb = 1.4 Ene = -80.7532 Spin =Alpha Occup = 2.000000 Selecting 14 14 SymOrb = 5.1 Ene = -80.7532 Spin =Alpha Occup = 2.000000 Selecting 15 15 SymOrb = 6.1 Ene = -27.7031 Spin =Alpha Occup = 2.000000 Selecting 16 16 SymOrb = 3.5 Ene = -21.0225 Spin =Alpha Occup = 2.000000 Selecting 17 17 SymOrb = 3.3 Ene = -21.0225 Spin =Alpha Occup = 2.000000 Selecting 18 18 SymOrb = 3.2 Ene = -21.0225 Spin =Alpha Occup = 2.000000 Selecting 19 19 SymOrb = 7.1 Ene = -12.5972 Spin =Alpha Occup = 2.000000 Selecting 20 20 SymOrb = 2.7 Ene = -12.5972 Spin =Alpha Occup = 2.000000 Selecting 21 21 SymOrb = 2.6 Ene = -12.5972 Spin =Alpha Occup = 2.000000 Selecting 22 22 SymOrb = 2.4 Ene = -12.5972 Spin =Alpha Occup = 2.000000 Selecting 23 23 SymOrb = 8.1 Ene = -12.5972 Spin =Alpha Occup = 2.000000 Selecting 24 24 SymOrb = 9.1 Ene = -4.2974 Spin =Alpha Occup = 2.000000 Selecting 25 25 SymOrb = 4.5 Ene = -3.2372 Spin =Alpha Occup = 2.000000 Selecting 26 26 SymOrb = 4.2 Ene = -3.2372 Spin =Alpha Occup = 2.000000 Selecting 27 27 SymOrb = 4.3 Ene = -3.2372 Spin =Alpha Occup = 2.000000 Selecting 28 28 SymOrb = 5.5 Ene = -3.2372 Spin =Alpha Occup = 2.000000 Selecting 29 29 SymOrb = 1.8 Ene = -3.2372 Spin =Alpha Occup = 2.000000 Selecting 30 30 SymOrb = 5.2 Ene = -3.2372 Spin =Alpha Occup = 2.000000 Selecting 31 31 SymOrb = 5.3 Ene = -3.2372 Spin =Alpha Occup = 2.000000 Selecting 32 32 SymOrb = 6.3 Ene = -2.4666 Spin =Alpha Occup = 2.000000 Selecting 33 33 SymOrb = 6.2 Ene = -2.4666 Spin =Alpha Occup = 2.000000 Selecting 34 34 SymOrb = 6.5 Ene = -2.4666 Spin =Alpha Occup = 2.000000 Selecting 35 35 SymOrb = 3.4 Ene = -0.3222 Spin =Alpha Occup = 2.000000 Selecting 36 36 SymOrb = 10.1 Ene = -0.3222 Spin =Alpha Occup = 2.000000 Selecting 37 37 SymOrb = 11.1 Ene = -0.3222 Spin =Alpha Occup = 2.000000 Selecting 38 38 SymOrb = 3.7 Ene = -0.3222 Spin =Alpha Occup = 2.000000 Selecting 39 39 SymOrb = 3.6 Ene = -0.3222 Spin =Alpha Occup = 2.000000 Atoms found 1 Coordinates in Angstroms Z = 78 ZS = 78 r = 0.0000000000 0.0000000000 0.0000000000 Maximum distance from expansion center is 0.0000000000 + Command GetBlms + ---------------------------------------------------------------------- GetPGroup - determine point group from geometry ---------------------------------------------------------------------- Found point group Ih Reduce angular grid using nthd = 2 nphid = 4 Found point group for abelian subgroup D2h Time Now = 0.1036 Delta time = 0.1036 End GetPGroup List of unique axes N Vector Z R 1 0.00000 0.00000 1.00000 List of corresponding x axes N Vector 1 1.00000 0.00000 0.00000 Computed default value of LMaxA = 8 Determining angular grid in GetAxMax LMax = 8 LMaxA = 8 LMaxAb = 16 MMax = 3 MMaxAbFlag = 2 For axis 1 mvals: 0 1 2 3 4 5 6 7 8 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 ---------------------------------------------------------------------- SymGen - generate symmetry adapted functions ---------------------------------------------------------------------- Point group is Ih LMax 8 The dimension of each irreducable representation is AG ( 1) T1G ( 3) T2G ( 3) GG ( 4) HG ( 5) AU ( 1) T1U ( 3) T2U ( 3) GU ( 4) HU ( 5) Number of symmetry operations in the abelian subgroup (excluding E) = 7 The operations are - 18 29 30 2 5 4 3 Rep Component Sym Num Num Found Eigenvalues of abelian sub-group AG 1 1 2 1 1 1 1 1 1 1 T1G 1 2 1 -1 -1 1 1 -1 -1 1 T1G 2 3 1 -1 1 -1 1 -1 1 -1 T1G 3 4 1 1 -1 -1 1 1 -1 -1 T2G 1 5 1 -1 -1 1 1 -1 -1 1 T2G 2 6 1 -1 1 -1 1 -1 1 -1 T2G 3 7 1 1 -1 -1 1 1 -1 -1 GG 1 8 3 -1 -1 1 1 -1 -1 1 GG 2 9 3 -1 1 -1 1 -1 1 -1 GG 3 10 3 1 -1 -1 1 1 -1 -1 GG 4 11 3 1 1 1 1 1 1 1 HG 1 12 5 -1 -1 1 1 -1 -1 1 HG 2 13 5 -1 1 -1 1 -1 1 -1 HG 3 14 5 1 -1 -1 1 1 -1 -1 HG 4 15 5 1 1 1 1 1 1 1 HG 5 16 5 1 1 1 1 1 1 1 AU 1 17 0 1 1 1 -1 -1 -1 -1 T1U 1 18 3 -1 -1 1 -1 1 1 -1 T1U 2 19 3 -1 1 -1 -1 1 -1 1 T1U 3 20 3 1 -1 -1 -1 -1 1 1 T2U 1 21 3 -1 -1 1 -1 1 1 -1 T2U 2 22 3 -1 1 -1 -1 1 -1 1 T2U 3 23 3 1 -1 -1 -1 -1 1 1 GU 1 24 2 -1 -1 1 -1 1 1 -1 GU 2 25 2 -1 1 -1 -1 1 -1 1 GU 3 26 2 1 -1 -1 -1 -1 1 1 GU 4 27 2 1 1 1 -1 -1 -1 -1 HU 1 28 2 -1 -1 1 -1 1 1 -1 HU 2 29 2 -1 1 -1 -1 1 -1 1 HU 3 30 2 1 -1 -1 -1 -1 1 1 HU 4 31 2 1 1 1 -1 -1 -1 -1 HU 5 32 2 1 1 1 -1 -1 -1 -1 Time Now = 0.5313 Delta time = 0.4277 End SymGen Number of partial waves for each l in the full symmetry up to LMaxA AG 1 0( 1) 1( 1) 2( 1) 3( 1) 4( 1) 5( 1) 6( 2) 7( 2) 8( 2) T1G 1 0( 0) 1( 0) 2( 0) 3( 0) 4( 0) 5( 0) 6( 1) 7( 1) 8( 1) T1G 2 0( 0) 1( 0) 2( 0) 3( 0) 4( 0) 5( 0) 6( 1) 7( 1) 8( 1) T1G 3 0( 0) 1( 0) 2( 0) 3( 0) 4( 0) 5( 0) 6( 1) 7( 1) 8( 1) T2G 1 0( 0) 1( 0) 2( 0) 3( 0) 4( 0) 5( 0) 6( 0) 7( 0) 8( 1) T2G 2 0( 0) 1( 0) 2( 0) 3( 0) 4( 0) 5( 0) 6( 0) 7( 0) 8( 1) T2G 3 0( 0) 1( 0) 2( 0) 3( 0) 4( 0) 5( 0) 6( 0) 7( 0) 8( 1) GG 1 0( 0) 1( 0) 2( 0) 3( 0) 4( 1) 5( 1) 6( 2) 7( 2) 8( 3) GG 2 0( 0) 1( 0) 2( 0) 3( 0) 4( 1) 5( 1) 6( 2) 7( 2) 8( 3) GG 3 0( 0) 1( 0) 2( 0) 3( 0) 4( 1) 5( 1) 6( 2) 7( 2) 8( 3) GG 4 0( 0) 1( 0) 2( 0) 3( 0) 4( 1) 5( 1) 6( 2) 7( 2) 8( 3) HG 1 0( 0) 1( 0) 2( 1) 3( 1) 4( 2) 5( 2) 6( 3) 7( 3) 8( 5) HG 2 0( 0) 1( 0) 2( 1) 3( 1) 4( 2) 5( 2) 6( 3) 7( 3) 8( 5) HG 3 0( 0) 1( 0) 2( 1) 3( 1) 4( 2) 5( 2) 6( 3) 7( 3) 8( 5) HG 4 0( 0) 1( 0) 2( 1) 3( 1) 4( 2) 5( 2) 6( 3) 7( 3) 8( 5) HG 5 0( 0) 1( 0) 2( 1) 3( 1) 4( 2) 5( 2) 6( 3) 7( 3) 8( 5) AU 1 0( 0) 1( 0) 2( 0) 3( 0) 4( 0) 5( 0) 6( 0) 7( 0) 8( 0) T1U 1 0( 0) 1( 1) 2( 1) 3( 1) 4( 1) 5( 2) 6( 2) 7( 3) 8( 3) T1U 2 0( 0) 1( 1) 2( 1) 3( 1) 4( 1) 5( 2) 6( 2) 7( 3) 8( 3) T1U 3 0( 0) 1( 1) 2( 1) 3( 1) 4( 1) 5( 2) 6( 2) 7( 3) 8( 3) T2U 1 0( 0) 1( 0) 2( 0) 3( 1) 4( 1) 5( 2) 6( 2) 7( 3) 8( 3) T2U 2 0( 0) 1( 0) 2( 0) 3( 1) 4( 1) 5( 2) 6( 2) 7( 3) 8( 3) T2U 3 0( 0) 1( 0) 2( 0) 3( 1) 4( 1) 5( 2) 6( 2) 7( 3) 8( 3) GU 1 0( 0) 1( 0) 2( 0) 3( 1) 4( 1) 5( 1) 6( 1) 7( 2) 8( 2) GU 2 0( 0) 1( 0) 2( 0) 3( 1) 4( 1) 5( 1) 6( 1) 7( 2) 8( 2) GU 3 0( 0) 1( 0) 2( 0) 3( 1) 4( 1) 5( 1) 6( 1) 7( 2) 8( 2) GU 4 0( 0) 1( 0) 2( 0) 3( 1) 4( 1) 5( 1) 6( 1) 7( 2) 8( 2) HU 1 0( 0) 1( 0) 2( 0) 3( 0) 4( 0) 5( 1) 6( 1) 7( 2) 8( 2) HU 2 0( 0) 1( 0) 2( 0) 3( 0) 4( 0) 5( 1) 6( 1) 7( 2) 8( 2) HU 3 0( 0) 1( 0) 2( 0) 3( 0) 4( 0) 5( 1) 6( 1) 7( 2) 8( 2) HU 4 0( 0) 1( 0) 2( 0) 3( 0) 4( 0) 5( 1) 6( 1) 7( 2) 8( 2) HU 5 0( 0) 1( 0) 2( 0) 3( 0) 4( 0) 5( 1) 6( 1) 7( 2) 8( 2) ---------------------------------------------------------------------- SymGen - generate symmetry adapted functions ---------------------------------------------------------------------- Point group is D2h LMax 16 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 0.000000 1.000000 0.000000 ang = 1 2 type = 2 axis = 2 4 1.000000 0.000000 0.000000 ang = 1 2 type = 2 axis = 1 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 0.000000 1.000000 0.000000 ang = 0 1 type = 1 axis = 2 8 1.000000 0.000000 0.000000 ang = 0 1 type = 1 axis = 1 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 45 1 1 1 1 1 1 1 B1G 1 2 36 1 -1 -1 1 1 -1 -1 B2G 1 3 36 -1 1 -1 1 -1 1 -1 B3G 1 4 36 -1 -1 1 1 -1 -1 1 AU 1 5 28 1 1 1 -1 -1 -1 -1 B1U 1 6 36 1 -1 -1 -1 -1 1 1 B2U 1 7 36 -1 1 -1 -1 1 -1 1 B3U 1 8 36 -1 -1 1 -1 1 1 -1 Time Now = 0.5337 Delta time = 0.0024 End SymGen + Command ExpOrb + In GetRMax, RMaxEps = 0.10000000E-05 RMax = 14.7228479157 Angs ---------------------------------------------------------------------- GenGrid - Generate Radial Grid ---------------------------------------------------------------------- HFacGauss 10.00000 HFacWave 10.00000 GridFac 1 MinExpFac 300.00000 Maximum R in the grid (RMax) = 14.72285 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) = 14.72285 Angs Factor to increase grid by (GridFac) = 1 1 Center at = 0.00000 Angs Alpha Max = 0.12054E+10 Generated Grid irg nin ntot step Angs R end Angs 1 8 8 0.15242E-05 0.00001 2 8 16 0.16249E-05 0.00003 3 8 24 0.20030E-05 0.00004 4 8 32 0.30391E-05 0.00007 5 8 40 0.48317E-05 0.00010 6 8 48 0.76818E-05 0.00017 7 8 56 0.12213E-04 0.00026 8 8 64 0.19417E-04 0.00042 9 8 72 0.30870E-04 0.00067 10 8 80 0.49080E-04 0.00106 11 8 88 0.78030E-04 0.00168 12 8 96 0.12406E-03 0.00267 13 8 104 0.19723E-03 0.00425 14 8 112 0.31357E-03 0.00676 15 8 120 0.49854E-03 0.01075 16 8 128 0.79261E-03 0.01709 17 8 136 0.12601E-02 0.02717 18 8 144 0.20035E-02 0.04320 19 8 152 0.31852E-02 0.06868 20 8 160 0.50641E-02 0.10919 21 8 168 0.80512E-02 0.17360 22 8 176 0.12800E-01 0.27601 23 8 184 0.20351E-01 0.43881 24 8 192 0.23127E-01 0.62383 25 8 200 0.24952E-01 0.82344 26 8 208 0.28295E-01 1.04980 27 8 216 0.31490E-01 1.30172 28 8 224 0.34524E-01 1.57791 29 8 232 0.37387E-01 1.87701 30 8 240 0.40077E-01 2.19762 31 8 248 0.42595E-01 2.53838 32 8 256 0.44945E-01 2.89794 33 8 264 0.47135E-01 3.27502 34 8 272 0.49171E-01 3.66839 35 8 280 0.51064E-01 4.07690 36 8 288 0.52822E-01 4.49948 37 8 296 0.54455E-01 4.93513 38 8 304 0.55972E-01 5.38290 39 8 312 0.57382E-01 5.84196 40 8 320 0.58693E-01 6.31150 41 8 328 0.59913E-01 6.79081 42 8 336 0.61050E-01 7.27921 43 8 344 0.62110E-01 7.77609 44 8 352 0.63100E-01 8.28088 45 8 360 0.64025E-01 8.79308 46 8 368 0.64890E-01 9.31220 47 8 376 0.65701E-01 9.83781 48 8 384 0.66462E-01 10.36951 49 8 392 0.67176E-01 10.90692 50 8 400 0.67848E-01 11.44970 51 8 408 0.68481E-01 11.99755 52 8 416 0.69077E-01 12.55017 53 8 424 0.69640E-01 13.10728 54 8 432 0.70171E-01 13.66866 55 8 440 0.70674E-01 14.23405 56 8 448 0.61100E-01 14.72285 Time Now = 0.5717 Delta time = 0.0380 End GenGrid ---------------------------------------------------------------------- AngGCt - generate angular functions ---------------------------------------------------------------------- Maximum scattering l (lmax) = 8 Maximum scattering m (mmaxs) = 8 Maximum numerical integration l (lmaxi) = 16 Maximum numerical integration m (mmaxi) = 16 Maximum l to include in the asymptotic region (lmasym) = 8 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 = 6 Actual value of lmasym found = 8 Number of regions of the same l expansion (NAngReg) = 7 Angular regions 1 L = 2 from ( 1) 0.00000 to ( 7) 0.00001 2 L = 3 from ( 8) 0.00001 to ( 31) 0.00006 3 L = 4 from ( 32) 0.00007 to ( 55) 0.00025 4 L = 5 from ( 56) 0.00026 to ( 71) 0.00063 5 L = 6 from ( 72) 0.00067 to ( 87) 0.00160 6 L = 7 from ( 88) 0.00168 to ( 95) 0.00255 7 L = 8 from ( 96) 0.00267 to ( 448) 14.72285 There are 1 angular regions for computing spherical harmonics 1 lval = 8 Maximum number of processors is 55 Last grid points by processor WorkExp = 1.500 Proc id = -1 Last grid point = 1 Proc id = 0 Last grid point = 72 Proc id = 1 Last grid point = 96 Proc id = 2 Last grid point = 120 Proc id = 3 Last grid point = 136 Proc id = 4 Last grid point = 160 Proc id = 5 Last grid point = 176 Proc id = 6 Last grid point = 200 Proc id = 7 Last grid point = 216 Proc id = 8 Last grid point = 240 Proc id = 9 Last grid point = 256 Proc id = 10 Last grid point = 272 Proc id = 11 Last grid point = 296 Proc id = 12 Last grid point = 312 Proc id = 13 Last grid point = 336 Proc id = 14 Last grid point = 352 Proc id = 15 Last grid point = 376 Proc id = 16 Last grid point = 392 Proc id = 17 Last grid point = 416 Proc id = 18 Last grid point = 432 Proc id = 19 Last grid point = 448 Time Now = 0.5720 Delta time = 0.0004 End AngGCt ---------------------------------------------------------------------- RotOrb - Determine rotation of degenerate orbitals ---------------------------------------------------------------------- R of maximum density 1 Orig 1 Eng =-2898.084100 AG 1 at max irg = 104 r = 0.00425 2 Orig 2 Eng = -514.435200 AG 1 at max irg = 136 r = 0.02717 3 Orig 3 Eng = -447.258500 T1U 1 at max irg = 136 r = 0.02717 4 Orig 4 Eng = -447.258500 T1U 2 at max irg = 136 r = 0.02717 5 Orig 5 Eng = -447.258500 T1U 3 at max irg = 136 r = 0.02717 6 Orig 6 Eng = -123.216300 AG 1 at max irg = 160 r = 0.10919 7 Orig 7 Eng = -103.258100 T1U 1 at max irg = 160 r = 0.10919 8 Orig 8 Eng = -103.258100 T1U 2 at max irg = 160 r = 0.10919 9 Orig 9 Eng = -103.258100 T1U 3 at max irg = 160 r = 0.10919 10 Orig 10 Eng = -80.753200 HG 1 at max irg = 152 r = 0.06868 11 Orig 11 Eng = -80.753200 HG 2 at max irg = 152 r = 0.06868 12 Orig 12 Eng = -80.753200 HG 3 at max irg = 152 r = 0.06868 13 Orig 13 Eng = -80.753200 HG 4 at max irg = 152 r = 0.06868 14 Orig 14 Eng = -80.753200 HG 5 at max irg = 152 r = 0.06868 15 Orig 15 Eng = -27.703100 AG 1 at max irg = 168 r = 0.17360 16 Orig 16 Eng = -21.022500 T1U 1 at max irg = 168 r = 0.17360 17 Orig 17 Eng = -21.022500 T1U 2 at max irg = 168 r = 0.17360 18 Orig 18 Eng = -21.022500 T1U 3 at max irg = 168 r = 0.17360 19 Orig 19 Eng = -12.597200 HG 1 at max irg = 176 r = 0.27601 20 Orig 20 Eng = -12.597200 HG 2 at max irg = 176 r = 0.27601 21 Orig 21 Eng = -12.597200 HG 3 at max irg = 176 r = 0.27601 22 Orig 22 Eng = -12.597200 HG 4 at max irg = 176 r = 0.27601 23 Orig 23 Eng = -12.597200 HG 5 at max irg = 176 r = 0.27601 24 Orig 24 Eng = -4.297400 AG 1 at max irg = 184 r = 0.43881 25 Orig 25 Eng = -3.237200 T2U 1 at max irg = 168 r = 0.17360 26 Orig 26 Eng = -3.237200 T2U 2 at max irg = 168 r = 0.17360 27 Orig 27 Eng = -3.237200 T2U 3 at max irg = 168 r = 0.17360 28 Orig 28 Eng = -3.237200 GU 1 at max irg = 168 r = 0.17360 29 Orig 29 Eng = -3.237200 GU 2 at max irg = 168 r = 0.17360 30 Orig 30 Eng = -3.237200 GU 3 at max irg = 168 r = 0.17360 31 Orig 31 Eng = -3.237200 GU 4 at max irg = 168 r = 0.17360 32 Orig 32 Eng = -2.466600 T1U 1 at max irg = 192 r = 0.62383 33 Orig 33 Eng = -2.466600 T1U 2 at max irg = 192 r = 0.62383 34 Orig 34 Eng = -2.466600 T1U 3 at max irg = 192 r = 0.62383 35 Orig 35 Eng = -0.322200 HG 1 at max irg = 192 r = 0.62383 36 Orig 36 Eng = -0.322200 HG 2 at max irg = 192 r = 0.62383 37 Orig 37 Eng = -0.322200 HG 3 at max irg = 192 r = 0.62383 38 Orig 38 Eng = -0.322200 HG 4 at max irg = 192 r = 0.62383 39 Orig 39 Eng = -0.322200 HG 5 at max irg = 192 r = 0.62383 Rotation coefficients for orbital 1 grp = 1 AG 1 1 1.0000000000 Rotation coefficients for orbital 2 grp = 2 AG 1 1 1.0000000000 Rotation coefficients for orbital 3 grp = 3 T1U 1 1 -0.0000000000 2 1.0000000000 3 -0.0000000000 Rotation coefficients for orbital 4 grp = 3 T1U 2 1 0.0000000000 2 0.0000000000 3 1.0000000000 Rotation coefficients for orbital 5 grp = 3 T1U 3 1 1.0000000000 2 0.0000000000 3 -0.0000000000 Rotation coefficients for orbital 6 grp = 4 AG 1 1 1.0000000000 Rotation coefficients for orbital 7 grp = 5 T1U 1 1 0.0000000000 2 1.0000000000 3 0.0000000000 Rotation coefficients for orbital 8 grp = 5 T1U 2 1 -0.0000000000 2 -0.0000000000 3 1.0000000000 Rotation coefficients for orbital 9 grp = 5 T1U 3 1 1.0000000000 2 -0.0000000000 3 0.0000000000 Rotation coefficients for orbital 10 grp = 6 HG 1 1 0.0000000000 2 1.0000000000 3 -0.0000000000 4 0.0000000000 5 0.0000000000 Rotation coefficients for orbital 11 grp = 6 HG 2 1 -0.0000000000 2 0.0000000000 3 1.0000000000 4 0.0000000000 5 0.0000000000 Rotation coefficients for orbital 12 grp = 6 HG 3 1 0.0000000000 2 -0.0000000000 3 -0.0000000000 4 1.0000000000 5 0.0000000000 Rotation coefficients for orbital 13 grp = 6 HG 4 1 0.9999999997 2 0.0000000000 3 0.0000000000 4 -0.0000000000 5 -0.0000255610 Rotation coefficients for orbital 14 grp = 6 HG 5 1 0.0000255610 2 -0.0000000000 3 -0.0000000000 4 -0.0000000000 5 0.9999999997 Rotation coefficients for orbital 15 grp = 7 AG 1 1 1.0000000000 Rotation coefficients for orbital 16 grp = 8 T1U 1 1 0.0000000000 2 0.0000000000 3 1.0000000000 Rotation coefficients for orbital 17 grp = 8 T1U 2 1 0.0000000000 2 1.0000000000 3 -0.0000000000 Rotation coefficients for orbital 18 grp = 8 T1U 3 1 1.0000000000 2 -0.0000000000 3 -0.0000000000 Rotation coefficients for orbital 19 grp = 9 HG 1 1 -0.0000000000 2 1.0000000000 3 -0.0000000000 4 -0.0000000000 5 0.0000000000 Rotation coefficients for orbital 20 grp = 9 HG 2 1 0.0000000000 2 0.0000000000 3 1.0000000000 4 0.0000000000 5 -0.0000000000 Rotation coefficients for orbital 21 grp = 9 HG 3 1 0.0000000000 2 0.0000000000 3 -0.0000000000 4 1.0000000000 5 0.0000000000 Rotation coefficients for orbital 22 grp = 9 HG 4 1 0.9999999992 2 0.0000000000 3 -0.0000000000 4 -0.0000000000 5 -0.0000388932 Rotation coefficients for orbital 23 grp = 9 HG 5 1 0.0000388932 2 -0.0000000000 3 0.0000000000 4 -0.0000000000 5 0.9999999992 Rotation coefficients for orbital 24 grp = 10 AG 1 1 1.0000000000 Rotation coefficients for orbital 25 grp = 11 T2U 1 1 0.0000000000 2 0.3593411432 3 0.0000000000 4 0.0000000000 5 -0.0000000000 6 0.9332062702 7 0.0000000000 Rotation coefficients for orbital 26 grp = 11 T2U 2 1 -0.0000000000 2 -0.0000000000 3 0.9878185628 4 -0.0000000000 5 -0.0000000000 6 0.0000000000 7 -0.1556100478 Rotation coefficients for orbital 27 grp = 11 T2U 3 1 -0.4982042831 2 0.0000000000 3 0.0000000000 4 0.8670596821 5 0.0000000000 6 -0.0000000000 7 0.0000000000 Rotation coefficients for orbital 28 grp = 11 GU 1 1 0.0000000000 2 0.9332062702 3 -0.0000000000 4 -0.0000000000 5 -0.0000000000 6 -0.3593411432 7 -0.0000000000 Rotation coefficients for orbital 29 grp = 11 GU 2 1 0.0000000000 2 0.0000000000 3 0.1556100478 4 -0.0000000000 5 0.0000000000 6 -0.0000000000 7 0.9878185628 Rotation coefficients for orbital 30 grp = 11 GU 3 1 -0.8670596821 2 0.0000000000 3 -0.0000000000 4 -0.4982042831 5 0.0000000000 6 0.0000000000 7 -0.0000000000 Rotation coefficients for orbital 31 grp = 11 GU 4 1 0.0000000000 2 0.0000000000 3 -0.0000000000 4 -0.0000000000 5 1.0000000000 6 -0.0000000000 7 -0.0000000000 Rotation coefficients for orbital 32 grp = 12 T1U 1 1 0.0000000000 2 1.0000000000 3 0.0000000000 Rotation coefficients for orbital 33 grp = 12 T1U 2 1 1.0000000000 2 -0.0000000000 3 -0.0000000000 Rotation coefficients for orbital 34 grp = 12 T1U 3 1 0.0000000000 2 -0.0000000000 3 1.0000000000 Rotation coefficients for orbital 35 grp = 13 HG 1 1 0.0000000000 2 0.0000000000 3 0.0000000000 4 1.0000000000 5 -0.0000000000 Rotation coefficients for orbital 36 grp = 13 HG 2 1 -0.0000000000 2 -0.0000000000 3 0.0000000000 4 0.0000000000 5 1.0000000000 Rotation coefficients for orbital 37 grp = 13 HG 3 1 1.0000000000 2 0.0000000000 3 0.0000000000 4 -0.0000000000 5 0.0000000000 Rotation coefficients for orbital 38 grp = 13 HG 4 1 -0.0000000000 2 -0.0000008170 3 1.0000000000 4 0.0000000000 5 -0.0000000000 Rotation coefficients for orbital 39 grp = 13 HG 5 1 -0.0000000000 2 1.0000000000 3 0.0000008170 4 -0.0000000000 5 -0.0000000000 Number of orbital groups and degeneracis are 14 1 1 3 1 3 5 1 3 5 1 3 4 3 5 Number of orbital groups and number of electrons when fully occupied 14 2 2 6 2 6 10 2 6 10 2 6 8 6 10 Time Now = 0.6960 Delta time = 0.1240 End RotOrb ---------------------------------------------------------------------- ExpOrb - Single Center Expansion Program ---------------------------------------------------------------------- First orbital group to expand (mofr) = 1 Last orbital group to expand (moto) = 14 Orbital 1 of AG 1 symmetry normalization integral = 1.00000000 Orbital 2 of AG 1 symmetry normalization integral = 1.00000000 Orbital 3 of T1U 1 symmetry normalization integral = 1.00000000 Orbital 4 of AG 1 symmetry normalization integral = 0.99999998 Orbital 5 of T1U 1 symmetry normalization integral = 1.00000000 Orbital 6 of HG 1 symmetry normalization integral = 1.00000000 Orbital 7 of AG 1 symmetry normalization integral = 1.00000003 Orbital 8 of T1U 1 symmetry normalization integral = 1.00000006 Orbital 9 of HG 1 symmetry normalization integral = 1.00000002 Orbital 10 of AG 1 symmetry normalization integral = 1.00000000 Orbital 11 of T2U 1 symmetry normalization integral = 0.99999994 Orbital 12 of GU 1 symmetry normalization integral = 0.99999994 Orbital 13 of T1U 1 symmetry normalization integral = 1.00000003 Orbital 14 of HG 1 symmetry normalization integral = 1.00000001 Time Now = 0.8921 Delta time = 0.1961 End ExpOrb + Command GetPot + ---------------------------------------------------------------------- Den - Electron density construction program ---------------------------------------------------------------------- Total density = 78.00000000 Time Now = 0.8961 Delta time = 0.0041 End Den ---------------------------------------------------------------------- StPot - Compute the static potential from the density ---------------------------------------------------------------------- vasymp = 0.78000000E+02 facnorm = 0.10000000E+01 Time Now = 0.8985 Delta time = 0.0024 Electronic part Time Now = 0.8985 Delta time = 0.0000 End StPot + Data Record ScatContSym - 'AG' + Command Scat + 1.0 ---------------------------------------------------------------------- Fege - FEGE exchange potential construction program ---------------------------------------------------------------------- Off set energy for computing fege eta (ecor) = 0.10000000E+02 eV Do E = 0.10000000E+01 eV ( 0.36749326E-01 AU) Time Now = 0.9014 Delta time = 0.0028 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) = AG 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 = 56 Number of partial waves (np) = 2 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) = 8 Number of partial waves in the asymptotic region (npasym) = 2 Number of orthogonality constraints (NOrthUse) = 0 Number of different asymptotic potentials = 3 Maximum number of asymptotic partial waves = 45 Maximum l used in usual function (lmax) = 8 Maximum m used in usual function (LMax) = 8 Maxamum l used in expanding static potential (lpotct) = 16 Maximum l used in exapnding the exchange potential (lmaxab) = 16 Higest l included in the expansion of the wave function (lnp) = 6 Higest l included in the K matrix (lna) = 0 Highest l used at large r (lpasym) = 8 Higest l used in the asymptotic potential (lpzb) = 16 Maximum L used in the homogeneous solution (LMaxHomo) = 8 Number of partial waves in the homogeneous solution (npHomo) = 2 Time Now = 0.9032 Delta time = 0.0018 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) = 0.00000000E+00 Asymp Coef = 0.00000000E+00 (eV Angs^(n)) i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = 0.26185580E-19 Asymp Moment = -0.62834285E-16 (e Angs^(n-1)) i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = -0.24426165E-19 Asymp Moment = 0.58612435E-16 (e Angs^(n-1)) i = 4 lval = 4 1/r^n n = 5 StPot(RMax) = -0.34973918E-20 Asymp Moment = 0.32744241E-14 (e Angs^(n-1)) i = 5 lval = 4 1/r^n n = 5 StPot(RMax) = 0.33611392E-21 Asymp Moment = -0.31468580E-15 (e Angs^(n-1)) i = 6 lval = 4 1/r^n n = 5 StPot(RMax) = 0.52519804E-21 Asymp Moment = -0.49171532E-15 (e Angs^(n-1)) For potential 2 i = 1 exps = -0.11128860E+03 -0.20000000E+01 stpote = -0.22374538E-16 i = 2 exps = -0.11128860E+03 -0.20000000E+01 stpote = -0.22374537E-16 i = 3 exps = -0.11128860E+03 -0.20000000E+01 stpote = -0.22374534E-16 i = 4 exps = -0.11128860E+03 -0.20000000E+01 stpote = -0.22374530E-16 For potential 3 Number of asymptotic regions = 1 Final point in integration = 0.15211645E+02 Angstroms Time Now = 0.9711 Delta time = 0.0679 End SolveHomo REAL PART - Final K matrix ROW 1 0.79667096E+00 eigenphases 0.6727077E+00 eigenphase sum 0.672708E+00 scattering length= -2.93859 eps+pi 0.381430E+01 eps+2*pi 0.695589E+01 MaxIter = 6 c.s. = 18.58903102 rmsk= 0.00000000 Abs eps 0.10000000E-05 Rel eps 0.22550987E-08 Time Now = 1.8940 Delta time = 0.9229 End ScatStab + Command TotalCrossSection + Using LMaxK 5 Continuum Symmetry AG - E (eV) XS(angs^2) EPS(radians) 1.000000 18.589031 0.672708 Largest value of LMaxK found 0 Total Cross Sections Energy Total Cross Section 1.00000 18.58903 Time Now = 1.8944 Delta time = 0.0004 Finalize