Execution on n0205.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 17:34:46.939 (GMT -0800) Using 20 processors Current git commit sha-1 836b26dfd5ffae0073e0f736b518bccf827345c3 ---------------------------------------------------------------------- + Start of Input Records # # input file for test21 # # electron scattering from C60 # LMax 25 EMax 50.0 EngForm 0 0 FegeEng 7.6 # IP VCorr 'PZ' LMaxK 6 ScatContSym 'AG' # Convert '/global/home/users/rlucchese/Applications/ePolyScat/tests/test21.g03' 'gaussian' GetBlms ExpOrb GetPot Scat 1.0 + End of input reached + Data Record LMax - 25 + Data Record EMax - 50.0 + Data Record EngForm - 0 0 + Data Record FegeEng - 7.6 + Data Record VCorr - 'PZ' + Data Record LMaxK - 6 + Data Record ScatContSym - 'AG' + Command Convert + '/global/home/users/rlucchese/Applications/ePolyScat/tests/test21.g03' 'gaussian' ---------------------------------------------------------------------- GaussianCnv - read input from Gaussian output ---------------------------------------------------------------------- Conversion using g03 Changing the conversion factor for Bohr to Angstroms New Value is 0.5291772083000000 Expansion center is (in Angstroms) - 0.0000000000 0.0000000000 0.0000000000 Command line = #HF/3-21G 6D 10F SCF=TIGHT GFINPUT PUNCH=MO CardFlag = T Normal Mode flag = F Selecting orbitals from 1 to 180 number already selected 0 Number of orbitals selected is 180 Highest orbital read in is = 180 Time Now = 0.0417 Delta time = 0.0417 End GaussianCnv Atoms found 60 Coordinates in Angstroms Z = 6 ZS = 6 r = 0.0000000000 0.6955000000 3.4795800000 Z = 6 ZS = 6 r = 0.0000000000 -0.6955000000 3.4795800000 Z = 6 ZS = 6 r = -1.1771200000 1.4230000000 3.0299600000 Z = 6 ZS = 6 r = -1.1771200000 -1.4230000000 3.0299600000 Z = 6 ZS = 6 r = 1.1771200000 1.4230000000 3.0299600000 Z = 6 ZS = 6 r = 1.1771200000 -1.4230000000 3.0299600000 Z = 6 ZS = 6 r = -2.3024600000 0.7275000000 2.6001200000 Z = 6 ZS = 6 r = -2.3024600000 -0.7275000000 2.6001200000 Z = 6 ZS = 6 r = 2.3024600000 0.7275000000 2.6001200000 Z = 6 ZS = 6 r = 2.3024600000 -0.7275000000 2.6001200000 Z = 6 ZS = 6 r = -0.7275000000 2.6001200000 2.3024600000 Z = 6 ZS = 6 r = -0.7275000000 -2.6001200000 2.3024600000 Z = 6 ZS = 6 r = 0.7275000000 2.6001200000 2.3024600000 Z = 6 ZS = 6 r = 0.7275000000 -2.6001200000 2.3024600000 Z = 6 ZS = 6 r = -3.0299600000 1.1771200000 1.4230000000 Z = 6 ZS = 6 r = -3.0299600000 -1.1771200000 1.4230000000 Z = 6 ZS = 6 r = 3.0299600000 1.1771200000 1.4230000000 Z = 6 ZS = 6 r = 3.0299600000 -1.1771200000 1.4230000000 Z = 6 ZS = 6 r = 1.4230000000 3.0299600000 1.1771200000 Z = 6 ZS = 6 r = -1.4230000000 3.0299600000 1.1771200000 Z = 6 ZS = 6 r = -1.4230000000 -3.0299600000 1.1771200000 Z = 6 ZS = 6 r = 1.4230000000 -3.0299600000 1.1771200000 Z = 6 ZS = 6 r = -2.6001200000 2.3024600000 0.7275000000 Z = 6 ZS = 6 r = -2.6001200000 -2.3024600000 0.7275000000 Z = 6 ZS = 6 r = 2.6001200000 2.3024600000 0.7275000000 Z = 6 ZS = 6 r = 2.6001200000 -2.3024600000 0.7275000000 Z = 6 ZS = 6 r = -3.4795800000 0.0000000000 0.6955000000 Z = 6 ZS = 6 r = 3.4795800000 0.0000000000 0.6955000000 Z = 6 ZS = 6 r = -0.6955000000 3.4795800000 0.0000000000 Z = 6 ZS = 6 r = -0.6955000000 -3.4795800000 0.0000000000 Z = 6 ZS = 6 r = 0.6955000000 3.4795800000 0.0000000000 Z = 6 ZS = 6 r = 0.6955000000 -3.4795800000 0.0000000000 Z = 6 ZS = 6 r = -3.4795800000 0.0000000000 -0.6955000000 Z = 6 ZS = 6 r = 3.4795800000 0.0000000000 -0.6955000000 Z = 6 ZS = 6 r = -2.6001200000 2.3024600000 -0.7275000000 Z = 6 ZS = 6 r = -2.6001200000 -2.3024600000 -0.7275000000 Z = 6 ZS = 6 r = 2.6001200000 2.3024600000 -0.7275000000 Z = 6 ZS = 6 r = 2.6001200000 -2.3024600000 -0.7275000000 Z = 6 ZS = 6 r = -1.4230000000 3.0299600000 -1.1771200000 Z = 6 ZS = 6 r = -1.4230000000 -3.0299600000 -1.1771200000 Z = 6 ZS = 6 r = 1.4230000000 3.0299600000 -1.1771200000 Z = 6 ZS = 6 r = 1.4230000000 -3.0299600000 -1.1771200000 Z = 6 ZS = 6 r = -3.0299600000 1.1771200000 -1.4230000000 Z = 6 ZS = 6 r = -3.0299600000 -1.1771200000 -1.4230000000 Z = 6 ZS = 6 r = 3.0299600000 1.1771200000 -1.4230000000 Z = 6 ZS = 6 r = 3.0299600000 -1.1771200000 -1.4230000000 Z = 6 ZS = 6 r = -0.7275000000 2.6001200000 -2.3024600000 Z = 6 ZS = 6 r = -0.7275000000 -2.6001200000 -2.3024600000 Z = 6 ZS = 6 r = 0.7275000000 2.6001200000 -2.3024600000 Z = 6 ZS = 6 r = 0.7275000000 -2.6001200000 -2.3024600000 Z = 6 ZS = 6 r = -2.3024600000 0.7275000000 -2.6001200000 Z = 6 ZS = 6 r = -2.3024600000 -0.7275000000 -2.6001200000 Z = 6 ZS = 6 r = 2.3024600000 0.7275000000 -2.6001200000 Z = 6 ZS = 6 r = 2.3024600000 -0.7275000000 -2.6001200000 Z = 6 ZS = 6 r = -1.1771200000 1.4230000000 -3.0299600000 Z = 6 ZS = 6 r = -1.1771200000 -1.4230000000 -3.0299600000 Z = 6 ZS = 6 r = 1.1771200000 1.4230000000 -3.0299600000 Z = 6 ZS = 6 r = 1.1771200000 -1.4230000000 -3.0299600000 Z = 6 ZS = 6 r = 0.0000000000 0.6955000000 -3.4795800000 Z = 6 ZS = 6 r = 0.0000000000 -0.6955000000 -3.4795800000 Maximum distance from expansion center is 3.5484084201 + 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 = 0.3303 Delta time = 0.2886 End GetPGroup List of unique axes N Vector Z R 1 0.00000 0.00000 1.00000 2 0.00000 0.19600 0.98060 6 3.54841 6 3.54841 3 0.00000 -0.19600 0.98060 6 3.54841 6 3.54841 4 -0.33173 0.40102 0.85389 6 3.54841 6 3.54841 5 -0.33173 -0.40102 0.85389 6 3.54841 6 3.54841 6 0.33173 0.40102 0.85389 6 3.54841 6 3.54841 7 0.33173 -0.40102 0.85389 6 3.54841 6 3.54841 8 -0.64887 0.20502 0.73276 6 3.54841 6 3.54841 9 -0.64887 -0.20502 0.73276 6 3.54841 6 3.54841 10 0.64887 0.20502 0.73276 6 3.54841 6 3.54841 11 0.64887 -0.20502 0.73276 6 3.54841 6 3.54841 12 -0.20502 0.73276 0.64887 6 3.54841 6 3.54841 13 -0.20502 -0.73276 0.64887 6 3.54841 6 3.54841 14 0.20502 0.73276 0.64887 6 3.54841 6 3.54841 15 0.20502 -0.73276 0.64887 6 3.54841 6 3.54841 16 -0.85389 0.33173 0.40102 6 3.54841 6 3.54841 17 -0.85389 -0.33173 0.40102 6 3.54841 6 3.54841 18 0.85389 0.33173 0.40102 6 3.54841 6 3.54841 19 0.85389 -0.33173 0.40102 6 3.54841 6 3.54841 20 0.40102 0.85389 0.33173 6 3.54841 6 3.54841 21 -0.40102 0.85389 0.33173 6 3.54841 6 3.54841 22 -0.40102 -0.85389 0.33173 6 3.54841 6 3.54841 23 0.40102 -0.85389 0.33173 6 3.54841 6 3.54841 24 -0.73276 0.64887 0.20502 6 3.54841 6 3.54841 25 -0.73276 -0.64887 0.20502 6 3.54841 6 3.54841 26 0.73276 0.64887 0.20502 6 3.54841 6 3.54841 27 0.73276 -0.64887 0.20502 6 3.54841 6 3.54841 28 -0.98060 0.00000 0.19600 6 3.54841 6 3.54841 29 0.98060 0.00000 0.19600 6 3.54841 6 3.54841 30 -0.19600 0.98060 0.00000 6 3.54841 6 3.54841 31 -0.19600 -0.98060 0.00000 6 3.54841 6 3.54841 List of corresponding x axes N Vector 1 1.00000 0.00000 0.00000 2 1.00000 0.00000 0.00000 3 1.00000 0.00000 0.00000 4 0.94337 0.14102 0.30027 5 0.94337 -0.14102 0.30027 6 0.94337 -0.14102 -0.30027 7 0.94337 0.14102 -0.30027 8 0.76090 0.17484 0.62487 9 0.76090 -0.17484 0.62487 10 0.76090 -0.17484 -0.62487 11 0.76090 0.17484 -0.62487 12 0.97876 0.15349 0.13592 13 0.97876 -0.15349 0.13592 14 0.97876 -0.15349 -0.13592 15 0.97876 0.15349 -0.13592 16 0.52045 0.54427 0.65796 17 0.52045 -0.54427 0.65796 18 0.52045 -0.54427 -0.65796 19 0.52045 0.54427 -0.65796 20 0.91607 -0.37381 -0.14522 21 0.91607 0.37381 0.14522 22 0.91607 -0.37381 0.14522 23 0.91607 0.37381 -0.14522 24 0.68049 0.69871 0.22077 25 0.68049 -0.69871 0.22077 26 0.68049 -0.69871 -0.22077 27 0.68049 0.69871 -0.22077 28 0.19600 0.00000 0.98060 29 0.19600 0.00000 -0.98060 30 0.98060 0.19600 0.00000 31 0.98060 -0.19600 0.00000 Computed default value of LMaxA = 22 Determining angular grid in GetAxMax LMax = 25 LMaxA = 22 LMaxAb = 50 MMax = 3 MMaxAbFlag = 1 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 For axis 2 mvals: -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 For axis 3 mvals: -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 For axis 4 mvals: -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 For axis 5 mvals: -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 For axis 6 mvals: -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 For axis 7 mvals: -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 For axis 8 mvals: -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 For axis 9 mvals: -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 For axis 10 mvals: -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 For axis 11 mvals: -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 For axis 12 mvals: -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 For axis 13 mvals: -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 For axis 14 mvals: -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 For axis 15 mvals: -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 For axis 16 mvals: -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 For axis 17 mvals: -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 For axis 18 mvals: -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 For axis 19 mvals: -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 For axis 20 mvals: -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 For axis 21 mvals: -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 For axis 22 mvals: -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 For axis 23 mvals: -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 For axis 24 mvals: -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 For axis 25 mvals: -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 For axis 26 mvals: -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 For axis 27 mvals: -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 For axis 28 mvals: -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 For axis 29 mvals: -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 For axis 30 mvals: -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 For axis 31 mvals: -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 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 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 For axis 2 mvals: -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 For axis 3 mvals: -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 For axis 4 mvals: -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 For axis 5 mvals: -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 For axis 6 mvals: -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 For axis 7 mvals: -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 For axis 8 mvals: -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 For axis 9 mvals: -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 For axis 10 mvals: -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 For axis 11 mvals: -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 For axis 12 mvals: -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 For axis 13 mvals: -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 For axis 14 mvals: -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 For axis 15 mvals: -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 For axis 16 mvals: -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 For axis 17 mvals: -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 For axis 18 mvals: -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 For axis 19 mvals: -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 For axis 20 mvals: -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 For axis 21 mvals: -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 For axis 22 mvals: -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 For axis 23 mvals: -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 For axis 24 mvals: -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 For axis 25 mvals: -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 For axis 26 mvals: -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 For axis 27 mvals: -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 For axis 28 mvals: -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 For axis 29 mvals: -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 For axis 30 mvals: -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 For axis 31 mvals: -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 ---------------------------------------------------------------------- SymGen - generate symmetry adapted functions ---------------------------------------------------------------------- Point group is Ih LMax 25 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 9 1 1 1 1 1 1 1 T1G 1 2 13 -1 -1 1 1 -1 -1 1 T1G 2 3 13 -1 1 -1 1 -1 1 -1 T1G 3 4 13 1 -1 -1 1 1 -1 -1 T2G 1 5 13 -1 -1 1 1 -1 -1 1 T2G 2 6 13 -1 1 -1 1 -1 1 -1 T2G 3 7 13 1 -1 -1 1 1 -1 -1 GG 1 8 22 -1 -1 1 1 -1 -1 1 GG 2 9 22 -1 1 -1 1 -1 1 -1 GG 3 10 22 1 -1 -1 1 1 -1 -1 GG 4 11 22 1 1 1 1 1 1 1 HG 1 12 30 -1 -1 1 1 -1 -1 1 HG 2 13 30 -1 1 -1 1 -1 1 -1 HG 3 14 30 1 -1 -1 1 1 -1 -1 HG 4 15 30 1 1 1 1 1 1 1 HG 5 16 30 1 1 1 1 1 1 1 AU 1 17 3 1 1 1 -1 -1 -1 -1 T1U 1 18 21 -1 -1 1 -1 1 1 -1 T1U 2 19 21 -1 1 -1 -1 1 -1 1 T1U 3 20 21 1 -1 -1 -1 -1 1 1 T2U 1 21 21 -1 -1 1 -1 1 1 -1 T2U 2 22 21 -1 1 -1 -1 1 -1 1 T2U 3 23 21 1 -1 -1 -1 -1 1 1 GU 1 24 23 -1 -1 1 -1 1 1 -1 GU 2 25 23 -1 1 -1 -1 1 -1 1 GU 3 26 23 1 -1 -1 -1 -1 1 1 GU 4 27 23 1 1 1 -1 -1 -1 -1 HU 1 28 26 -1 -1 1 -1 1 1 -1 HU 2 29 26 -1 1 -1 -1 1 -1 1 HU 3 30 26 1 -1 -1 -1 -1 1 1 HU 4 31 26 1 1 1 -1 -1 -1 -1 HU 5 32 26 1 1 1 -1 -1 -1 -1 Time Now = 6.5057 Delta time = 6.1754 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) 9( 2) 10( 3) 11( 3) 12( 4) 13( 4) 14( 4) 15( 4) 16( 5) 17( 5) 18( 6) 19( 6) 20( 7) 21( 7) 22( 8) T1G 1 0( 0) 1( 0) 2( 0) 3( 0) 4( 0) 5( 0) 6( 1) 7( 1) 8( 1) 9( 1) 10( 2) 11( 2) 12( 3) 13( 3) 14( 4) 15( 4) 16( 6) 17( 6) 18( 7) 19( 7) 20( 9) 21( 9) 22( 11) T1G 2 0( 0) 1( 0) 2( 0) 3( 0) 4( 0) 5( 0) 6( 1) 7( 1) 8( 1) 9( 1) 10( 2) 11( 2) 12( 3) 13( 3) 14( 4) 15( 4) 16( 6) 17( 6) 18( 7) 19( 7) 20( 9) 21( 9) 22( 11) T1G 3 0( 0) 1( 0) 2( 0) 3( 0) 4( 0) 5( 0) 6( 1) 7( 1) 8( 1) 9( 1) 10( 2) 11( 2) 12( 3) 13( 3) 14( 4) 15( 4) 16( 6) 17( 6) 18( 7) 19( 7) 20( 9) 21( 9) 22( 11) T2G 1 0( 0) 1( 0) 2( 0) 3( 0) 4( 0) 5( 0) 6( 0) 7( 0) 8( 1) 9( 1) 10( 2) 11( 2) 12( 3) 13( 3) 14( 4) 15( 4) 16( 5) 17( 5) 18( 7) 19( 7) 20( 9) 21( 9) 22( 11) T2G 2 0( 0) 1( 0) 2( 0) 3( 0) 4( 0) 5( 0) 6( 0) 7( 0) 8( 1) 9( 1) 10( 2) 11( 2) 12( 3) 13( 3) 14( 4) 15( 4) 16( 5) 17( 5) 18( 7) 19( 7) 20( 9) 21( 9) 22( 11) T2G 3 0( 0) 1( 0) 2( 0) 3( 0) 4( 0) 5( 0) 6( 0) 7( 0) 8( 1) 9( 1) 10( 2) 11( 2) 12( 3) 13( 3) 14( 4) 15( 4) 16( 5) 17( 5) 18( 7) 19( 7) 20( 9) 21( 9) 22( 11) GG 1 0( 0) 1( 0) 2( 0) 3( 0) 4( 1) 5( 1) 6( 2) 7( 2) 8( 3) 9( 3) 10( 4) 11( 4) 12( 6) 13( 6) 14( 8) 15( 8) 16( 10) 17( 10) 18( 13) 19( 13) 20( 15) 21( 15) 22( 18) GG 2 0( 0) 1( 0) 2( 0) 3( 0) 4( 1) 5( 1) 6( 2) 7( 2) 8( 3) 9( 3) 10( 4) 11( 4) 12( 6) 13( 6) 14( 8) 15( 8) 16( 10) 17( 10) 18( 13) 19( 13) 20( 15) 21( 15) 22( 18) GG 3 0( 0) 1( 0) 2( 0) 3( 0) 4( 1) 5( 1) 6( 2) 7( 2) 8( 3) 9( 3) 10( 4) 11( 4) 12( 6) 13( 6) 14( 8) 15( 8) 16( 10) 17( 10) 18( 13) 19( 13) 20( 15) 21( 15) 22( 18) GG 4 0( 0) 1( 0) 2( 0) 3( 0) 4( 1) 5( 1) 6( 2) 7( 2) 8( 3) 9( 3) 10( 4) 11( 4) 12( 6) 13( 6) 14( 8) 15( 8) 16( 10) 17( 10) 18( 13) 19( 13) 20( 15) 21( 15) 22( 18) HG 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) 12( 9) 13( 9) 14( 12) 15( 12) 16( 15) 17( 15) 18( 18) 19( 18) 20( 22) 21( 22) 22( 26) HG 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) 12( 9) 13( 9) 14( 12) 15( 12) 16( 15) 17( 15) 18( 18) 19( 18) 20( 22) 21( 22) 22( 26) HG 3 0( 0) 1( 0) 2( 1) 3( 1) 4( 2) 5( 2) 6( 3) 7( 3) 8( 5) 9( 5) 10( 7) 11( 7) 12( 9) 13( 9) 14( 12) 15( 12) 16( 15) 17( 15) 18( 18) 19( 18) 20( 22) 21( 22) 22( 26) HG 4 0( 0) 1( 0) 2( 1) 3( 1) 4( 2) 5( 2) 6( 3) 7( 3) 8( 5) 9( 5) 10( 7) 11( 7) 12( 9) 13( 9) 14( 12) 15( 12) 16( 15) 17( 15) 18( 18) 19( 18) 20( 22) 21( 22) 22( 26) HG 5 0( 0) 1( 0) 2( 1) 3( 1) 4( 2) 5( 2) 6( 3) 7( 3) 8( 5) 9( 5) 10( 7) 11( 7) 12( 9) 13( 9) 14( 12) 15( 12) 16( 15) 17( 15) 18( 18) 19( 18) 20( 22) 21( 22) 22( 26) AU 1 0( 0) 1( 0) 2( 0) 3( 0) 4( 0) 5( 0) 6( 0) 7( 0) 8( 0) 9( 0) 10( 0) 11( 0) 12( 0) 13( 0) 14( 0) 15( 1) 16( 1) 17( 1) 18( 1) 19( 1) 20( 1) 21( 2) 22( 2) T1U 1 0( 0) 1( 1) 2( 1) 3( 1) 4( 1) 5( 2) 6( 2) 7( 3) 8( 3) 9( 4) 10( 4) 11( 6) 12( 6) 13( 7) 14( 7) 15( 9) 16( 9) 17( 11) 18( 11) 19( 13) 20( 13) 21( 16) 22( 16) T1U 2 0( 0) 1( 1) 2( 1) 3( 1) 4( 1) 5( 2) 6( 2) 7( 3) 8( 3) 9( 4) 10( 4) 11( 6) 12( 6) 13( 7) 14( 7) 15( 9) 16( 9) 17( 11) 18( 11) 19( 13) 20( 13) 21( 16) 22( 16) T1U 3 0( 0) 1( 1) 2( 1) 3( 1) 4( 1) 5( 2) 6( 2) 7( 3) 8( 3) 9( 4) 10( 4) 11( 6) 12( 6) 13( 7) 14( 7) 15( 9) 16( 9) 17( 11) 18( 11) 19( 13) 20( 13) 21( 16) 22( 16) T2U 1 0( 0) 1( 0) 2( 0) 3( 1) 4( 1) 5( 2) 6( 2) 7( 3) 8( 3) 9( 4) 10( 4) 11( 5) 12( 5) 13( 7) 14( 7) 15( 9) 16( 9) 17( 11) 18( 11) 19( 13) 20( 13) 21( 15) 22( 15) T2U 2 0( 0) 1( 0) 2( 0) 3( 1) 4( 1) 5( 2) 6( 2) 7( 3) 8( 3) 9( 4) 10( 4) 11( 5) 12( 5) 13( 7) 14( 7) 15( 9) 16( 9) 17( 11) 18( 11) 19( 13) 20( 13) 21( 15) 22( 15) T2U 3 0( 0) 1( 0) 2( 0) 3( 1) 4( 1) 5( 2) 6( 2) 7( 3) 8( 3) 9( 4) 10( 4) 11( 5) 12( 5) 13( 7) 14( 7) 15( 9) 16( 9) 17( 11) 18( 11) 19( 13) 20( 13) 21( 15) 22( 15) GU 1 0( 0) 1( 0) 2( 0) 3( 1) 4( 1) 5( 1) 6( 1) 7( 2) 8( 2) 9( 4) 10( 4) 11( 5) 12( 5) 13( 7) 14( 7) 15( 9) 16( 9) 17( 11) 18( 11) 19( 14) 20( 14) 21( 17) 22( 17) GU 2 0( 0) 1( 0) 2( 0) 3( 1) 4( 1) 5( 1) 6( 1) 7( 2) 8( 2) 9( 4) 10( 4) 11( 5) 12( 5) 13( 7) 14( 7) 15( 9) 16( 9) 17( 11) 18( 11) 19( 14) 20( 14) 21( 17) 22( 17) GU 3 0( 0) 1( 0) 2( 0) 3( 1) 4( 1) 5( 1) 6( 1) 7( 2) 8( 2) 9( 4) 10( 4) 11( 5) 12( 5) 13( 7) 14( 7) 15( 9) 16( 9) 17( 11) 18( 11) 19( 14) 20( 14) 21( 17) 22( 17) GU 4 0( 0) 1( 0) 2( 0) 3( 1) 4( 1) 5( 1) 6( 1) 7( 2) 8( 2) 9( 4) 10( 4) 11( 5) 12( 5) 13( 7) 14( 7) 15( 9) 16( 9) 17( 11) 18( 11) 19( 14) 20( 14) 21( 17) 22( 17) HU 1 0( 0) 1( 0) 2( 0) 3( 0) 4( 0) 5( 1) 6( 1) 7( 2) 8( 2) 9( 3) 10( 3) 11( 5) 12( 5) 13( 7) 14( 7) 15( 9) 16( 9) 17( 12) 18( 12) 19( 15) 20( 15) 21( 18) 22( 18) HU 2 0( 0) 1( 0) 2( 0) 3( 0) 4( 0) 5( 1) 6( 1) 7( 2) 8( 2) 9( 3) 10( 3) 11( 5) 12( 5) 13( 7) 14( 7) 15( 9) 16( 9) 17( 12) 18( 12) 19( 15) 20( 15) 21( 18) 22( 18) HU 3 0( 0) 1( 0) 2( 0) 3( 0) 4( 0) 5( 1) 6( 1) 7( 2) 8( 2) 9( 3) 10( 3) 11( 5) 12( 5) 13( 7) 14( 7) 15( 9) 16( 9) 17( 12) 18( 12) 19( 15) 20( 15) 21( 18) 22( 18) HU 4 0( 0) 1( 0) 2( 0) 3( 0) 4( 0) 5( 1) 6( 1) 7( 2) 8( 2) 9( 3) 10( 3) 11( 5) 12( 5) 13( 7) 14( 7) 15( 9) 16( 9) 17( 12) 18( 12) 19( 15) 20( 15) 21( 18) 22( 18) HU 5 0( 0) 1( 0) 2( 0) 3( 0) 4( 0) 5( 1) 6( 1) 7( 2) 8( 2) 9( 3) 10( 3) 11( 5) 12( 5) 13( 7) 14( 7) 15( 9) 16( 9) 17( 12) 18( 12) 19( 15) 20( 15) 21( 18) 22( 18) ---------------------------------------------------------------------- SymGen - generate symmetry adapted functions ---------------------------------------------------------------------- Point group is D2h LMax 50 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 1 351 1 1 1 1 1 1 1 B1G 1 2 325 1 -1 -1 1 1 -1 -1 B2G 1 3 325 -1 1 -1 1 -1 1 -1 B3G 1 4 325 -1 -1 1 1 -1 -1 1 AU 1 5 300 1 1 1 -1 -1 -1 -1 B1U 1 6 325 1 -1 -1 -1 -1 1 1 B2U 1 7 325 -1 1 -1 -1 1 -1 1 B3U 1 8 325 -1 -1 1 -1 1 1 -1 Time Now = 7.2669 Delta time = 0.7612 End SymGen + Command ExpOrb + In GetRMax, RMaxEps = 0.10000000E-05 RMax = 8.6576686280 Angs ---------------------------------------------------------------------- GenGrid - Generate Radial Grid ---------------------------------------------------------------------- HFacGauss 10.00000 HFacWave 10.00000 GridFac 1 MinExpFac 300.00000 Maximum R in the grid (RMax) = 8.65767 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) = 8.65767 Angs Factor to increase grid by (GridFac) = 1 1 Center at = 0.00000 Angs Alpha Max = 0.10000E+01 2 Center at = 3.54841 Angs Alpha Max = 0.10800E+05 Generated Grid irg nin ntot step Angs R end Angs 1 8 8 0.12365E-01 0.09892 2 8 16 0.17173E-01 0.23630 3 8 24 0.18151E-01 0.38151 4 8 32 0.17756E-01 0.52356 5 8 40 0.17361E-01 0.66245 6 8 48 0.16963E-01 0.79815 7 8 56 0.16565E-01 0.93067 8 8 64 0.16165E-01 1.05999 9 8 72 0.15764E-01 1.18610 10 8 80 0.15362E-01 1.30900 11 8 88 0.14958E-01 1.42866 12 8 96 0.14553E-01 1.54509 13 8 104 0.14147E-01 1.65826 14 8 112 0.13740E-01 1.76819 15 8 120 0.13332E-01 1.87484 16 8 128 0.12923E-01 1.97823 17 8 136 0.12513E-01 2.07834 18 8 144 0.12102E-01 2.17516 19 8 152 0.11691E-01 2.26868 20 8 160 0.11278E-01 2.35890 21 8 168 0.10865E-01 2.44582 22 8 176 0.10451E-01 2.52943 23 8 184 0.10036E-01 2.60972 24 8 192 0.96210E-02 2.68669 25 8 200 0.92054E-02 2.76033 26 8 208 0.87893E-02 2.83064 27 8 216 0.83729E-02 2.89763 28 8 224 0.79563E-02 2.96128 29 64 288 0.75592E-02 3.44506 30 8 296 0.47068E-02 3.48272 31 8 304 0.29918E-02 3.50665 32 8 312 0.19017E-02 3.52187 33 8 320 0.12088E-02 3.53154 34 8 328 0.77343E-03 3.53772 35 8 336 0.58269E-03 3.54239 36 8 344 0.51604E-03 3.54651 37 8 352 0.23663E-03 3.54841 38 8 360 0.50920E-03 3.55248 39 8 368 0.54286E-03 3.55682 40 8 376 0.66917E-03 3.56218 41 8 384 0.10153E-02 3.57030 42 8 392 0.16142E-02 3.58321 43 8 400 0.25663E-02 3.60374 44 8 408 0.40801E-02 3.63638 45 8 416 0.64868E-02 3.68828 46 56 472 0.75592E-02 4.11159 47 8 480 0.77964E-02 4.17396 48 8 488 0.82131E-02 4.23967 49 8 496 0.86296E-02 4.30871 50 8 504 0.90458E-02 4.38107 51 8 512 0.94616E-02 4.45676 52 8 520 0.98769E-02 4.53578 53 8 528 0.10292E-01 4.61811 54 8 536 0.10706E-01 4.70376 55 8 544 0.11120E-01 4.79272 56 8 552 0.11532E-01 4.88498 57 8 560 0.11944E-01 4.98053 58 8 568 0.12356E-01 5.07938 59 8 576 0.12766E-01 5.18151 60 8 584 0.13175E-01 5.28691 61 8 592 0.13584E-01 5.39558 62 8 600 0.13991E-01 5.50751 63 8 608 0.14398E-01 5.62269 64 8 616 0.14803E-01 5.74111 65 8 624 0.15207E-01 5.86277 66 8 632 0.15610E-01 5.98765 67 8 640 0.16011E-01 6.11574 68 8 648 0.16412E-01 6.24703 69 8 656 0.16811E-01 6.38151 70 8 664 0.17208E-01 6.51918 71 8 672 0.17605E-01 6.66002 72 8 680 0.17999E-01 6.80401 73 8 688 0.18393E-01 6.95116 74 8 696 0.18785E-01 7.10144 75 8 704 0.19175E-01 7.25484 76 8 712 0.19564E-01 7.41135 77 8 720 0.19952E-01 7.57097 78 8 728 0.20337E-01 7.73367 79 8 736 0.20722E-01 7.89944 80 8 744 0.21104E-01 8.06827 81 8 752 0.21485E-01 8.24016 82 8 760 0.21864E-01 8.41507 83 8 768 0.22242E-01 8.59300 84 8 776 0.80830E-02 8.65767 Time Now = 8.1661 Delta time = 0.8992 End GenGrid ---------------------------------------------------------------------- AngGCt - generate angular functions ---------------------------------------------------------------------- Maximum scattering l (lmax) = 25 Maximum scattering m (mmaxs) = 25 Maximum numerical integration l (lmaxi) = 50 Maximum numerical integration m (mmaxi) = 50 Maximum l to include in the asymptotic region (lmasym) = 22 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 = 22 Actual value of lmasym found = 22 Number of regions of the same l expansion (NAngReg) = 4 Angular regions 1 L = 2 from ( 1) 0.01236 to ( 7) 0.08655 2 L = 22 from ( 8) 0.09892 to ( 175) 2.51898 3 L = 25 from ( 176) 2.52943 to ( 560) 4.98053 4 L = 22 from ( 561) 4.99289 to ( 776) 8.65767 There are 2 angular regions for computing spherical harmonics 1 lval = 22 2 lval = 25 Maximum number of processors is 96 Last grid points by processor WorkExp = 1.500 Proc id = -1 Last grid point = 1 Proc id = 0 Last grid point = 56 Proc id = 1 Last grid point = 96 Proc id = 2 Last grid point = 136 Proc id = 3 Last grid point = 184 Proc id = 4 Last grid point = 216 Proc id = 5 Last grid point = 248 Proc id = 6 Last grid point = 288 Proc id = 7 Last grid point = 320 Proc id = 8 Last grid point = 360 Proc id = 9 Last grid point = 392 Proc id = 10 Last grid point = 424 Proc id = 11 Last grid point = 464 Proc id = 12 Last grid point = 496 Proc id = 13 Last grid point = 528 Proc id = 14 Last grid point = 568 Proc id = 15 Last grid point = 608 Proc id = 16 Last grid point = 656 Proc id = 17 Last grid point = 696 Proc id = 18 Last grid point = 736 Proc id = 19 Last grid point = 776 Time Now = 8.8168 Delta time = 0.6507 End AngGCt ---------------------------------------------------------------------- RotOrb - Determine rotation of degenerate orbitals ---------------------------------------------------------------------- R of maximum density 1 Orig 1 Eng = -11.251424 T2G 1 at max irg = 352 r = 3.54841 2 Orig 2 Eng = -11.251424 T2G 2 at max irg = 352 r = 3.54841 3 Orig 3 Eng = -11.251424 T2G 3 at max irg = 352 r = 3.54841 4 Orig 4 Eng = -11.251401 HU 1 at max irg = 352 r = 3.54841 5 Orig 5 Eng = -11.251401 HU 2 at max irg = 352 r = 3.54841 6 Orig 6 Eng = -11.251401 HU 3 at max irg = 352 r = 3.54841 7 Orig 7 Eng = -11.251401 HU 4 at max irg = 352 r = 3.54841 8 Orig 8 Eng = -11.251401 HU 5 at max irg = 352 r = 3.54841 9 Orig 9 Eng = -11.251355 GU 1 at max irg = 352 r = 3.54841 10 Orig 10 Eng = -11.251355 GU 2 at max irg = 352 r = 3.54841 11 Orig 11 Eng = -11.251355 GU 3 at max irg = 352 r = 3.54841 12 Orig 12 Eng = -11.251354 GU 4 at max irg = 352 r = 3.54841 13 Orig 13 Eng = -11.251283 T1G 1 at max irg = 352 r = 3.54841 14 Orig 14 Eng = -11.251283 T1G 2 at max irg = 352 r = 3.54841 15 Orig 15 Eng = -11.251283 T1G 3 at max irg = 352 r = 3.54841 16 Orig 16 Eng = -11.251281 GG 1 at max irg = 352 r = 3.54841 17 Orig 17 Eng = -11.251281 GG 2 at max irg = 352 r = 3.54841 18 Orig 18 Eng = -11.251281 GG 3 at max irg = 352 r = 3.54841 19 Orig 19 Eng = -11.251281 GG 4 at max irg = 352 r = 3.54841 20 Orig 20 Eng = -11.251170 HG 1 at max irg = 352 r = 3.54841 21 Orig 21 Eng = -11.251170 HG 2 at max irg = 352 r = 3.54841 22 Orig 22 Eng = -11.251170 HG 3 at max irg = 352 r = 3.54841 23 Orig 23 Eng = -11.251170 HG 4 at max irg = 352 r = 3.54841 24 Orig 24 Eng = -11.251170 HG 5 at max irg = 352 r = 3.54841 25 Orig 25 Eng = -11.251015 HU 1 at max irg = 352 r = 3.54841 26 Orig 26 Eng = -11.251015 HU 2 at max irg = 352 r = 3.54841 27 Orig 27 Eng = -11.251015 HU 3 at max irg = 352 r = 3.54841 28 Orig 28 Eng = -11.251015 HU 4 at max irg = 352 r = 3.54841 29 Orig 29 Eng = -11.251015 HU 5 at max irg = 352 r = 3.54841 30 Orig 30 Eng = -11.250939 T1U 1 at max irg = 352 r = 3.54841 31 Orig 31 Eng = -11.250939 T1U 2 at max irg = 352 r = 3.54841 32 Orig 32 Eng = -11.250939 T1U 3 at max irg = 352 r = 3.54841 33 Orig 33 Eng = -11.250861 T2U 1 at max irg = 352 r = 3.54841 34 Orig 34 Eng = -11.250861 T2U 2 at max irg = 352 r = 3.54841 35 Orig 35 Eng = -11.250861 T2U 3 at max irg = 352 r = 3.54841 36 Orig 36 Eng = -11.250651 GG 1 at max irg = 352 r = 3.54841 37 Orig 37 Eng = -11.250651 GG 2 at max irg = 352 r = 3.54841 38 Orig 38 Eng = -11.250651 GG 3 at max irg = 352 r = 3.54841 39 Orig 39 Eng = -11.250651 GG 4 at max irg = 352 r = 3.54841 40 Orig 40 Eng = -11.250550 HG 1 at max irg = 352 r = 3.54841 41 Orig 41 Eng = -11.250550 HG 2 at max irg = 352 r = 3.54841 42 Orig 42 Eng = -11.250550 HG 3 at max irg = 352 r = 3.54841 43 Orig 43 Eng = -11.250550 HG 4 at max irg = 352 r = 3.54841 44 Orig 44 Eng = -11.250550 HG 5 at max irg = 352 r = 3.54841 45 Orig 45 Eng = -11.250250 GU 1 at max irg = 352 r = 3.54841 46 Orig 46 Eng = -11.250250 GU 2 at max irg = 352 r = 3.54841 47 Orig 47 Eng = -11.250250 GU 3 at max irg = 352 r = 3.54841 48 Orig 48 Eng = -11.250250 GU 4 at max irg = 352 r = 3.54841 49 Orig 49 Eng = -11.250199 T2U 1 at max irg = 352 r = 3.54841 50 Orig 50 Eng = -11.250199 T2U 2 at max irg = 352 r = 3.54841 51 Orig 51 Eng = -11.250199 T2U 3 at max irg = 352 r = 3.54841 52 Orig 52 Eng = -11.249851 HG 1 at max irg = 352 r = 3.54841 53 Orig 53 Eng = -11.249851 HG 2 at max irg = 352 r = 3.54841 54 Orig 54 Eng = -11.249851 HG 3 at max irg = 352 r = 3.54841 55 Orig 55 Eng = -11.249851 HG 4 at max irg = 352 r = 3.54841 56 Orig 56 Eng = -11.249851 HG 5 at max irg = 352 r = 3.54841 57 Orig 57 Eng = -11.249465 T1U 1 at max irg = 352 r = 3.54841 58 Orig 58 Eng = -11.249465 T1U 2 at max irg = 352 r = 3.54841 59 Orig 59 Eng = -11.249465 T1U 3 at max irg = 352 r = 3.54841 60 Orig 60 Eng = -11.249161 AG 1 at max irg = 352 r = 3.54841 61 Orig 61 Eng = -1.315094 AG 1 at max irg = 336 r = 3.54239 62 Orig 62 Eng = -1.290462 T1U 1 at max irg = 344 r = 3.54651 63 Orig 63 Eng = -1.290462 T1U 2 at max irg = 344 r = 3.54651 64 Orig 64 Eng = -1.290462 T1U 3 at max irg = 344 r = 3.54651 65 Orig 65 Eng = -1.242694 HG 1 at max irg = 344 r = 3.54651 66 Orig 66 Eng = -1.242694 HG 2 at max irg = 344 r = 3.54651 67 Orig 67 Eng = -1.242694 HG 3 at max irg = 344 r = 3.54651 68 Orig 68 Eng = -1.242694 HG 4 at max irg = 344 r = 3.54651 69 Orig 69 Eng = -1.242694 HG 5 at max irg = 344 r = 3.54651 70 Orig 70 Eng = -1.190588 T2U 1 at max irg = 344 r = 3.54651 71 Orig 71 Eng = -1.190588 T2U 2 at max irg = 344 r = 3.54651 72 Orig 72 Eng = -1.190588 T2U 3 at max irg = 344 r = 3.54651 73 Orig 73 Eng = -1.154129 GU 1 at max irg = 344 r = 3.54651 74 Orig 74 Eng = -1.154129 GU 2 at max irg = 344 r = 3.54651 75 Orig 75 Eng = -1.154129 GU 3 at max irg = 344 r = 3.54651 76 Orig 76 Eng = -1.154129 GU 4 at max irg = 344 r = 3.54651 77 Orig 77 Eng = -1.087512 HG 1 at max irg = 352 r = 3.54841 78 Orig 78 Eng = -1.087512 HG 2 at max irg = 352 r = 3.54841 79 Orig 79 Eng = -1.087512 HG 3 at max irg = 352 r = 3.54841 80 Orig 80 Eng = -1.087512 HG 4 at max irg = 352 r = 3.54841 81 Orig 81 Eng = -1.087512 HG 5 at max irg = 352 r = 3.54841 82 Orig 82 Eng = -1.068908 GG 1 at max irg = 352 r = 3.54841 83 Orig 83 Eng = -1.068908 GG 2 at max irg = 352 r = 3.54841 84 Orig 84 Eng = -1.068908 GG 3 at max irg = 352 r = 3.54841 85 Orig 85 Eng = -1.068907 GG 4 at max irg = 352 r = 3.54841 86 Orig 86 Eng = -0.998481 HU 1 at max irg = 352 r = 3.54841 87 Orig 87 Eng = -0.998481 HU 2 at max irg = 352 r = 3.54841 88 Orig 88 Eng = -0.998480 HU 3 at max irg = 352 r = 3.54841 89 Orig 89 Eng = -0.998480 HU 4 at max irg = 352 r = 3.54841 90 Orig 90 Eng = -0.998480 HU 5 at max irg = 352 r = 3.54841 91 Orig 91 Eng = -0.972246 T1U 1 at max irg = 360 r = 3.55248 92 Orig 92 Eng = -0.972246 T1U 2 at max irg = 360 r = 3.55248 93 Orig 93 Eng = -0.972246 T1U 3 at max irg = 360 r = 3.55248 94 Orig 94 Eng = -0.916472 T2U 1 at max irg = 368 r = 3.55682 95 Orig 95 Eng = -0.916472 T2U 2 at max irg = 368 r = 3.55682 96 Orig 96 Eng = -0.916472 T2U 3 at max irg = 368 r = 3.55682 97 Orig 97 Eng = -0.873697 HG 1 at max irg = 368 r = 3.55682 98 Orig 98 Eng = -0.873697 HG 2 at max irg = 368 r = 3.55682 99 Orig 99 Eng = -0.873697 HG 3 at max irg = 368 r = 3.55682 100 Orig 100 Eng = -0.873696 HG 4 at max irg = 368 r = 3.55682 101 Orig 101 Eng = -0.873696 HG 5 at max irg = 368 r = 3.55682 102 Orig 102 Eng = -0.870880 T1G 1 at max irg = 360 r = 3.55248 103 Orig 103 Eng = -0.870880 T1G 2 at max irg = 360 r = 3.55248 104 Orig 104 Eng = -0.870880 T1G 3 at max irg = 360 r = 3.55248 105 Orig 105 Eng = -0.827074 AG 1 at max irg = 392 r = 3.58321 106 Orig 106 Eng = -0.777153 GG 1 at max irg = 376 r = 3.56218 107 Orig 107 Eng = -0.777153 GG 2 at max irg = 376 r = 3.56218 108 Orig 108 Eng = -0.777153 GG 3 at max irg = 376 r = 3.56218 109 Orig 109 Eng = -0.777153 GG 4 at max irg = 376 r = 3.56218 110 Orig 110 Eng = -0.753386 HU 1 at max irg = 368 r = 3.55682 111 Orig 111 Eng = -0.753386 HU 2 at max irg = 368 r = 3.55682 112 Orig 112 Eng = -0.753385 HU 3 at max irg = 368 r = 3.55682 113 Orig 113 Eng = -0.753385 HU 4 at max irg = 368 r = 3.55682 114 Orig 114 Eng = -0.753385 HU 5 at max irg = 368 r = 3.55682 115 Orig 115 Eng = -0.727733 T1U 1 at max irg = 384 r = 3.57030 116 Orig 116 Eng = -0.727733 T1U 2 at max irg = 384 r = 3.57030 117 Orig 117 Eng = -0.727733 T1U 3 at max irg = 384 r = 3.57030 118 Orig 118 Eng = -0.691316 T2U 1 at max irg = 392 r = 3.58321 119 Orig 119 Eng = -0.691316 T2U 2 at max irg = 392 r = 3.58321 120 Orig 120 Eng = -0.691316 T2U 3 at max irg = 392 r = 3.58321 121 Orig 121 Eng = -0.666445 AG 1 at max irg = 464 r = 4.05112 122 Orig 122 Eng = -0.659420 GU 1 at max irg = 384 r = 3.57030 123 Orig 123 Eng = -0.659419 GU 2 at max irg = 384 r = 3.57030 124 Orig 124 Eng = -0.659419 GU 3 at max irg = 384 r = 3.57030 125 Orig 125 Eng = -0.659419 GU 4 at max irg = 384 r = 3.57030 126 Orig 126 Eng = -0.640229 HG 1 at max irg = 392 r = 3.58321 127 Orig 127 Eng = -0.640229 HG 2 at max irg = 392 r = 3.58321 128 Orig 128 Eng = -0.640229 HG 3 at max irg = 392 r = 3.58321 129 Orig 129 Eng = -0.640229 HG 4 at max irg = 392 r = 3.58321 130 Orig 130 Eng = -0.640229 HG 5 at max irg = 392 r = 3.58321 131 Orig 131 Eng = -0.635414 T1U 1 at max irg = 464 r = 4.05112 132 Orig 132 Eng = -0.635414 T1U 2 at max irg = 464 r = 4.05112 133 Orig 133 Eng = -0.635414 T1U 3 at max irg = 464 r = 4.05112 134 Orig 134 Eng = -0.622850 GG 1 at max irg = 384 r = 3.57030 135 Orig 135 Eng = -0.622850 GG 2 at max irg = 384 r = 3.57030 136 Orig 136 Eng = -0.622850 GG 3 at max irg = 384 r = 3.57030 137 Orig 137 Eng = -0.622849 GG 4 at max irg = 384 r = 3.57030 138 Orig 138 Eng = -0.604416 T2G 1 at max irg = 384 r = 3.57030 139 Orig 139 Eng = -0.604416 T2G 2 at max irg = 384 r = 3.57030 140 Orig 140 Eng = -0.604416 T2G 3 at max irg = 384 r = 3.57030 141 Orig 141 Eng = -0.587037 GU 1 at max irg = 392 r = 3.58321 142 Orig 142 Eng = -0.587037 GU 2 at max irg = 392 r = 3.58321 143 Orig 143 Eng = -0.587037 GU 3 at max irg = 392 r = 3.58321 144 Orig 144 Eng = -0.587037 GU 4 at max irg = 392 r = 3.58321 145 Orig 145 Eng = -0.574223 HG 1 at max irg = 464 r = 4.05112 146 Orig 146 Eng = -0.574223 HG 2 at max irg = 464 r = 4.05112 147 Orig 147 Eng = -0.574223 HG 3 at max irg = 464 r = 4.05112 148 Orig 148 Eng = -0.574223 HG 4 at max irg = 464 r = 4.05112 149 Orig 149 Eng = -0.574223 HG 5 at max irg = 464 r = 4.05112 150 Orig 150 Eng = -0.524153 HG 1 at max irg = 392 r = 3.58321 151 Orig 151 Eng = -0.524153 HG 2 at max irg = 392 r = 3.58321 152 Orig 152 Eng = -0.524152 HG 3 at max irg = 392 r = 3.58321 153 Orig 153 Eng = -0.524152 HG 4 at max irg = 392 r = 3.58321 154 Orig 154 Eng = -0.524152 HG 5 at max irg = 392 r = 3.58321 155 Orig 155 Eng = -0.510221 HU 1 at max irg = 392 r = 3.58321 156 Orig 156 Eng = -0.510221 HU 2 at max irg = 392 r = 3.58321 157 Orig 157 Eng = -0.510221 HU 3 at max irg = 392 r = 3.58321 158 Orig 158 Eng = -0.510221 HU 4 at max irg = 392 r = 3.58321 159 Orig 159 Eng = -0.510221 HU 5 at max irg = 392 r = 3.58321 160 Orig 160 Eng = -0.491988 T2U 1 at max irg = 464 r = 4.05112 161 Orig 161 Eng = -0.491988 T2U 2 at max irg = 464 r = 4.05112 162 Orig 162 Eng = -0.491988 T2U 3 at max irg = 464 r = 4.05112 163 Orig 163 Eng = -0.475553 GU 1 at max irg = 464 r = 4.05112 164 Orig 164 Eng = -0.475553 GU 2 at max irg = 464 r = 4.05112 165 Orig 165 Eng = -0.475553 GU 3 at max irg = 464 r = 4.05112 166 Orig 166 Eng = -0.475553 GU 4 at max irg = 464 r = 4.05112 167 Orig 167 Eng = -0.377215 GG 1 at max irg = 464 r = 4.05112 168 Orig 168 Eng = -0.377215 GG 2 at max irg = 464 r = 4.05112 169 Orig 169 Eng = -0.377215 GG 3 at max irg = 464 r = 4.05112 170 Orig 170 Eng = -0.377214 GG 4 at max irg = 464 r = 4.05112 171 Orig 171 Eng = -0.366338 HG 1 at max irg = 472 r = 4.11159 172 Orig 172 Eng = -0.366338 HG 2 at max irg = 472 r = 4.11159 173 Orig 173 Eng = -0.366338 HG 3 at max irg = 472 r = 4.11159 174 Orig 174 Eng = -0.366338 HG 4 at max irg = 472 r = 4.11159 175 Orig 175 Eng = -0.366338 HG 5 at max irg = 472 r = 4.11159 176 Orig 176 Eng = -0.302702 HU 1 at max irg = 472 r = 4.11159 177 Orig 177 Eng = -0.302702 HU 2 at max irg = 472 r = 4.11159 178 Orig 178 Eng = -0.302702 HU 3 at max irg = 472 r = 4.11159 179 Orig 179 Eng = -0.302702 HU 4 at max irg = 472 r = 4.11159 180 Orig 180 Eng = -0.302702 HU 5 at max irg = 472 r = 4.11159 Rotation coefficients for orbital 1 grp = 1 T2G 1 1 0.0000000008 2 1.0000000000 3 0.0000000023 Rotation coefficients for orbital 2 grp = 1 T2G 2 1 0.0000000014 2 0.0000000023 3 -1.0000000000 Rotation coefficients for orbital 3 grp = 1 T2G 3 1 1.0000000000 2 -0.0000000008 3 0.0000000014 Rotation coefficients for orbital 4 grp = 2 HU 1 1 -0.0000004550 2 0.0000007322 3 1.0000000000 4 0.0000004866 5 -0.0000012575 Rotation coefficients for orbital 5 grp = 2 HU 2 1 -0.0000006761 2 -1.0000000000 3 0.0000007322 4 -0.0000005717 5 -0.0000007110 Rotation coefficients for orbital 6 grp = 2 HU 3 1 -1.0000000000 2 0.0000006761 3 -0.0000004550 4 0.0000014602 5 -0.0000002160 Rotation coefficients for orbital 7 grp = 2 HU 4 1 0.0000011620 2 0.0000001220 3 -0.0000012471 4 0.6884612492 5 -0.7252731267 Rotation coefficients for orbital 8 grp = 2 HU 5 1 0.0000009103 2 -0.0000009041 3 0.0000005128 4 0.7252731267 5 0.6884612492 Rotation coefficients for orbital 9 grp = 3 GU 1 1 -0.0000010017 2 1.0000000000 3 0.0000016208 4 0.0000014807 Rotation coefficients for orbital 10 grp = 3 GU 2 1 -0.0000014879 2 0.0000016208 3 -1.0000000000 4 -0.0000010013 Rotation coefficients for orbital 11 grp = 3 GU 3 1 -1.0000000000 2 -0.0000010017 3 0.0000014879 4 -0.0000016219 Rotation coefficients for orbital 12 grp = 3 GU 4 1 -0.0000016219 2 -0.0000014807 3 -0.0000010013 4 1.0000000000 Rotation coefficients for orbital 13 grp = 4 T1G 1 1 -0.0000002179 2 0.0000001345 3 1.0000000000 Rotation coefficients for orbital 14 grp = 4 T1G 2 1 1.0000000000 2 -0.0000002055 3 0.0000002179 Rotation coefficients for orbital 15 grp = 4 T1G 3 1 -0.0000002055 2 -1.0000000000 3 0.0000001345 Rotation coefficients for orbital 16 grp = 5 GG 1 1 0.0000011482 2 -0.0000018611 3 1.0000000000 4 0.0000016961 Rotation coefficients for orbital 17 grp = 5 GG 2 1 -0.0000016934 2 1.0000000000 3 0.0000018611 4 0.0000011439 Rotation coefficients for orbital 18 grp = 5 GG 3 1 -1.0000000000 2 -0.0000016934 3 0.0000011482 4 -0.0000018695 Rotation coefficients for orbital 19 grp = 5 GG 4 1 0.0000018695 2 0.0000011439 3 0.0000016961 4 -1.0000000000 Rotation coefficients for orbital 20 grp = 6 HG 1 1 0.0000001085 2 -0.0000003918 3 1.0000000000 4 0.0000002264 5 -0.0000001345 Rotation coefficients for orbital 21 grp = 6 HG 2 1 0.0000002671 2 -0.0000000648 3 0.0000002264 4 -1.0000000000 5 -0.0000002120 Rotation coefficients for orbital 22 grp = 6 HG 3 1 -0.0000003054 2 -0.0000003152 3 -0.0000001345 4 0.0000002120 5 -1.0000000000 Rotation coefficients for orbital 23 grp = 6 HG 4 1 -0.7183117985 2 0.6957213236 3 0.0000003505 4 -0.0000002370 5 0.0000000001 Rotation coefficients for orbital 24 grp = 6 HG 5 1 0.6957213236 2 0.7183117985 3 0.0000002059 4 0.0000001393 5 -0.0000004389 Rotation coefficients for orbital 25 grp = 7 HU 1 1 0.0000001381 2 1.0000000000 3 -0.0000002202 4 -0.0000004045 5 -0.0000000100 Rotation coefficients for orbital 26 grp = 7 HU 2 1 0.0000002024 2 -0.0000002202 3 -1.0000000000 4 -0.0000001418 5 0.0000002342 Rotation coefficients for orbital 27 grp = 7 HU 3 1 -1.0000000000 2 0.0000001381 3 -0.0000002024 4 -0.0000002148 5 -0.0000003860 Rotation coefficients for orbital 28 grp = 7 HU 4 1 -0.0000003508 2 0.0000003750 3 -0.0000000368 4 0.9172119235 5 0.3983996578 Rotation coefficients for orbital 29 grp = 7 HU 5 1 -0.0000002685 2 -0.0000001520 3 0.0000002713 4 -0.3983996578 5 0.9172119235 Rotation coefficients for orbital 30 grp = 8 T1U 1 1 1.0000000000 2 0.0000000557 3 -0.0000000866 Rotation coefficients for orbital 31 grp = 8 T1U 2 1 -0.0000000866 2 0.0000000830 3 -1.0000000000 Rotation coefficients for orbital 32 grp = 8 T1U 3 1 0.0000000557 2 -1.0000000000 3 -0.0000000830 Rotation coefficients for orbital 33 grp = 9 T2U 1 1 1.0000000000 2 -0.0000000009 3 -0.0000000016 Rotation coefficients for orbital 34 grp = 9 T2U 2 1 0.0000000016 2 -0.0000000002 3 1.0000000000 Rotation coefficients for orbital 35 grp = 9 T2U 3 1 0.0000000009 2 1.0000000000 3 0.0000000002 Rotation coefficients for orbital 36 grp = 10 GG 1 1 0.0000014907 2 1.0000000000 3 0.0000016336 4 -0.0000010054 Rotation coefficients for orbital 37 grp = 10 GG 2 1 0.0000010143 2 -0.0000016336 3 1.0000000000 4 0.0000014964 Rotation coefficients for orbital 38 grp = 10 GG 3 1 -0.0000016235 2 -0.0000010054 3 0.0000014964 4 -1.0000000000 Rotation coefficients for orbital 39 grp = 10 GG 4 1 1.0000000000 2 -0.0000014907 3 -0.0000010143 4 -0.0000016235 Rotation coefficients for orbital 40 grp = 11 HG 1 1 1.0000000000 2 0.0000001681 3 -0.0000001034 4 0.0000000372 5 -0.0000002982 Rotation coefficients for orbital 41 grp = 11 HG 2 1 0.0000001681 2 -1.0000000000 3 -0.0000001641 4 0.0000001913 5 -0.0000000770 Rotation coefficients for orbital 42 grp = 11 HG 3 1 -0.0000001034 2 0.0000001641 3 -1.0000000000 4 -0.0000002628 5 -0.0000002110 Rotation coefficients for orbital 43 grp = 11 HG 4 1 0.0000002559 2 -0.0000001798 3 -0.0000000002 4 -0.6257032771 5 0.7800611573 Rotation coefficients for orbital 44 grp = 11 HG 5 1 0.0000001576 2 0.0000001010 3 -0.0000003370 4 0.7800611573 5 0.6257032771 Rotation coefficients for orbital 45 grp = 12 GU 1 1 -0.0000017130 2 1.0000000000 3 0.0000010588 4 0.0000015649 Rotation coefficients for orbital 46 grp = 12 GU 2 1 -1.0000000000 2 -0.0000017130 3 0.0000015762 4 -0.0000010610 Rotation coefficients for orbital 47 grp = 12 GU 3 1 -0.0000015762 2 0.0000010588 3 -1.0000000000 4 -0.0000017143 Rotation coefficients for orbital 48 grp = 12 GU 4 1 0.0000010610 2 0.0000015649 3 0.0000017143 4 -1.0000000000 Rotation coefficients for orbital 49 grp = 13 T2U 1 1 0.0000000008 2 -0.0000000006 3 1.0000000000 Rotation coefficients for orbital 50 grp = 13 T2U 2 1 0.0000000032 2 -1.0000000000 3 -0.0000000006 Rotation coefficients for orbital 51 grp = 13 T2U 3 1 -1.0000000000 2 -0.0000000032 3 0.0000000008 Rotation coefficients for orbital 52 grp = 14 HG 1 1 0.0000022769 2 -0.0000028796 3 0.0000012513 4 -0.0000020098 5 1.0000000000 Rotation coefficients for orbital 53 grp = 14 HG 2 1 0.0000024564 2 0.0000003629 3 0.0000018379 4 -1.0000000000 5 -0.0000020098 Rotation coefficients for orbital 54 grp = 14 HG 3 1 -0.0000014979 2 -0.0000037307 3 -1.0000000000 4 -0.0000018379 5 0.0000012513 Rotation coefficients for orbital 55 grp = 14 HG 4 1 0.9289087631 2 -0.3703086683 3 -0.0000000100 4 0.0000021474 5 -0.0000031814 Rotation coefficients for orbital 56 grp = 14 HG 5 1 -0.3703086683 2 -0.9289087631 3 0.0000040201 4 -0.0000012467 5 -0.0000018318 Rotation coefficients for orbital 57 grp = 15 T1U 1 1 0.0000023258 2 1.0000000000 3 -0.0000014497 Rotation coefficients for orbital 58 grp = 15 T1U 2 1 -1.0000000000 2 0.0000023258 3 -0.0000021482 Rotation coefficients for orbital 59 grp = 15 T1U 3 1 0.0000021482 2 -0.0000014497 3 -1.0000000000 Rotation coefficients for orbital 60 grp = 16 AG 1 1 1.0000000000 Rotation coefficients for orbital 61 grp = 17 AG 1 1 1.0000000000 Rotation coefficients for orbital 62 grp = 18 T1U 1 1 -0.0000004429 2 1.0000000000 3 0.0000002737 Rotation coefficients for orbital 63 grp = 18 T1U 2 1 -1.0000000000 2 -0.0000004429 3 0.0000004046 Rotation coefficients for orbital 64 grp = 18 T1U 3 1 -0.0000004046 2 0.0000002737 3 -1.0000000000 Rotation coefficients for orbital 65 grp = 19 HG 1 1 1.0000000000 2 -0.0000002737 3 0.0000004429 4 -0.0000001353 5 -0.0000007978 Rotation coefficients for orbital 66 grp = 19 HG 2 1 0.0000004429 2 -0.0000004046 3 -1.0000000000 4 0.0000004216 5 -0.0000003491 Rotation coefficients for orbital 67 grp = 19 HG 3 1 -0.0000002737 2 -1.0000000000 3 0.0000004046 4 -0.0000008303 5 -0.0000003083 Rotation coefficients for orbital 68 grp = 19 HG 4 1 0.0000007008 2 -0.0000000000 3 -0.0000004741 4 -0.3481037804 5 0.9374560033 Rotation coefficients for orbital 69 grp = 19 HG 5 1 0.0000004046 2 -0.0000008857 3 0.0000002737 4 0.9374560033 5 0.3481037804 Rotation coefficients for orbital 70 grp = 20 T2U 1 1 0.0000000003 2 1.0000000000 3 -0.0000000002 Rotation coefficients for orbital 71 grp = 20 T2U 2 1 -1.0000000000 2 0.0000000003 3 -0.0000000001 Rotation coefficients for orbital 72 grp = 20 T2U 3 1 0.0000000001 2 -0.0000000002 3 -1.0000000000 Rotation coefficients for orbital 73 grp = 21 GU 1 1 -0.0000004046 2 0.0000004430 3 1.0000000000 4 -0.0000002738 Rotation coefficients for orbital 74 grp = 21 GU 2 1 0.0000002737 2 -1.0000000000 3 0.0000004430 4 -0.0000004043 Rotation coefficients for orbital 75 grp = 21 GU 3 1 0.0000004429 2 0.0000004043 3 -0.0000002738 4 -1.0000000000 Rotation coefficients for orbital 76 grp = 21 GU 4 1 -1.0000000000 2 -0.0000002737 3 -0.0000004046 4 -0.0000004429 Rotation coefficients for orbital 77 grp = 22 HG 1 1 1.0000000000 2 -0.0000005907 3 0.0000003649 4 0.0000003124 5 0.0000010326 Rotation coefficients for orbital 78 grp = 22 HG 2 1 -0.0000005907 2 -1.0000000000 3 0.0000005386 4 0.0000007111 5 0.0000001657 Rotation coefficients for orbital 79 grp = 22 HG 3 1 0.0000003649 2 -0.0000005386 3 -1.0000000000 4 -0.0000008081 5 0.0000008607 Rotation coefficients for orbital 80 grp = 22 HG 4 1 -0.0000009341 2 0.0000006320 3 -0.0000000008 4 0.7294867725 5 0.6839949186 Rotation coefficients for orbital 81 grp = 22 HG 5 1 -0.0000005396 2 -0.0000003655 3 0.0000011806 4 -0.6839949186 5 0.7294867725 Rotation coefficients for orbital 82 grp = 23 GG 1 1 1.0000000000 2 0.0000007381 3 0.0000004562 4 -0.0000006743 Rotation coefficients for orbital 83 grp = 23 GG 2 1 0.0000007381 2 -1.0000000000 3 -0.0000006744 4 -0.0000004567 Rotation coefficients for orbital 84 grp = 23 GG 3 1 0.0000004562 2 0.0000006744 3 -1.0000000000 4 0.0000007372 Rotation coefficients for orbital 85 grp = 23 GG 4 1 0.0000006743 2 -0.0000004567 3 0.0000007372 4 1.0000000000 Rotation coefficients for orbital 86 grp = 24 HU 1 1 0.0000001945 2 -0.0000003548 3 1.0000000000 4 -0.0000002218 5 0.0000001367 Rotation coefficients for orbital 87 grp = 24 HU 2 1 0.0000002736 2 -0.0000000060 3 -0.0000002218 4 -1.0000000000 5 0.0000002023 Rotation coefficients for orbital 88 grp = 24 HU 3 1 -0.0000002298 2 -0.0000003785 3 0.0000001367 4 -0.0000002023 5 -1.0000000000 Rotation coefficients for orbital 89 grp = 24 HU 4 1 -0.1131424373 2 0.9935787784 3 0.0000003745 4 -0.0000000370 5 -0.0000003501 Rotation coefficients for orbital 90 grp = 24 HU 5 1 0.9935787784 2 0.1131424373 3 -0.0000001531 4 0.0000002712 5 -0.0000002712 Rotation coefficients for orbital 91 grp = 25 T1U 1 1 -0.0000006841 2 0.0000011074 3 1.0000000000 Rotation coefficients for orbital 92 grp = 25 T1U 2 1 -0.0000010117 2 -1.0000000000 3 0.0000011074 Rotation coefficients for orbital 93 grp = 25 T1U 3 1 -1.0000000000 2 0.0000010117 3 -0.0000006841 Rotation coefficients for orbital 94 grp = 26 T2U 1 1 -0.0000000004 2 -0.0000000000 3 1.0000000000 Rotation coefficients for orbital 95 grp = 26 T2U 2 1 0.0000000003 2 1.0000000000 3 0.0000000000 Rotation coefficients for orbital 96 grp = 26 T2U 3 1 1.0000000000 2 -0.0000000003 3 0.0000000004 Rotation coefficients for orbital 97 grp = 27 HG 1 1 0.0000002222 2 1.0000000000 3 -0.0000001372 4 -0.0000003766 5 0.0000001482 Rotation coefficients for orbital 98 grp = 27 HG 2 1 -1.0000000000 2 0.0000002222 3 -0.0000002008 4 -0.0000000402 5 0.0000002710 Rotation coefficients for orbital 99 grp = 27 HG 3 1 0.0000002008 2 -0.0000001372 3 -1.0000000000 4 -0.0000003461 5 -0.0000002755 Rotation coefficients for orbital 100 grp = 27 HG 4 1 -0.0000002372 2 0.0000003503 3 0.0000000003 4 0.6222366668 5 -0.7828291835 Rotation coefficients for orbital 101 grp = 27 HG 5 1 0.0000001372 2 0.0000002026 3 -0.0000004424 4 0.7828291835 5 0.6222366668 Rotation coefficients for orbital 102 grp = 28 T1G 1 1 1.0000000000 2 -0.0000002208 3 0.0000001372 Rotation coefficients for orbital 103 grp = 28 T1G 2 1 0.0000002208 2 1.0000000000 3 -0.0000002015 Rotation coefficients for orbital 104 grp = 28 T1G 3 1 0.0000001372 2 -0.0000002015 3 -1.0000000000 Rotation coefficients for orbital 105 grp = 29 AG 1 1 1.0000000000 Rotation coefficients for orbital 106 grp = 30 GG 1 1 0.0000008098 2 1.0000000000 3 0.0000008858 4 -0.0000005469 Rotation coefficients for orbital 107 grp = 30 GG 2 1 0.0000005468 2 -0.0000008858 3 1.0000000000 4 0.0000008093 Rotation coefficients for orbital 108 grp = 30 GG 3 1 -0.0000008859 2 -0.0000005469 3 0.0000008093 4 -1.0000000000 Rotation coefficients for orbital 109 grp = 30 GG 4 1 1.0000000000 2 -0.0000008098 3 -0.0000005468 4 -0.0000008859 Rotation coefficients for orbital 110 grp = 31 HU 1 1 0.0000011326 2 0.0000007312 3 -0.0000004565 4 1.0000000000 5 0.0000007386 Rotation coefficients for orbital 111 grp = 31 HU 2 1 -0.0000000454 2 0.0000009115 3 -0.0000006739 4 0.0000007386 5 -1.0000000000 Rotation coefficients for orbital 112 grp = 31 HU 3 1 0.0000013139 2 -0.0000006728 3 -1.0000000000 4 -0.0000004565 5 0.0000006739 Rotation coefficients for orbital 113 grp = 31 HU 4 1 0.9828688785 2 0.1843061792 3 0.0000011674 4 -0.0000012480 5 0.0000001234 Rotation coefficients for orbital 114 grp = 31 HU 5 1 0.1843061792 2 -0.9828688785 3 0.0000009035 4 0.0000005099 5 -0.0000009043 Rotation coefficients for orbital 115 grp = 32 T1U 1 1 0.0000017719 2 0.0000010951 3 1.0000000000 Rotation coefficients for orbital 116 grp = 32 T1U 2 1 1.0000000000 2 0.0000016179 3 -0.0000017719 Rotation coefficients for orbital 117 grp = 32 T1U 3 1 0.0000016179 2 -1.0000000000 3 0.0000010951 Rotation coefficients for orbital 118 grp = 33 T2U 1 1 -0.0000000002 2 1.0000000000 3 -0.0000000000 Rotation coefficients for orbital 119 grp = 33 T2U 2 1 -1.0000000000 2 -0.0000000002 3 -0.0000000000 Rotation coefficients for orbital 120 grp = 33 T2U 3 1 0.0000000000 2 -0.0000000000 3 -1.0000000000 Rotation coefficients for orbital 121 grp = 34 AG 1 1 1.0000000000 Rotation coefficients for orbital 122 grp = 35 GU 1 1 -0.0000010789 2 1.0000000000 3 0.0000007297 4 -0.0000011811 Rotation coefficients for orbital 123 grp = 35 GU 2 1 0.0000007300 2 -0.0000011811 3 0.0000010788 4 -1.0000000000 Rotation coefficients for orbital 124 grp = 35 GU 3 1 0.0000011808 2 0.0000007297 3 -1.0000000000 4 -0.0000010788 Rotation coefficients for orbital 125 grp = 35 GU 4 1 1.0000000000 2 0.0000010789 3 0.0000011808 4 0.0000007300 Rotation coefficients for orbital 126 grp = 36 HG 1 1 1.0000000000 2 -0.0000005647 3 -0.0000009138 4 0.0000016651 5 0.0000001198 Rotation coefficients for orbital 127 grp = 36 HG 2 1 0.0000009138 2 -0.0000008348 3 1.0000000000 4 0.0000006336 5 -0.0000009354 Rotation coefficients for orbital 128 grp = 36 HG 3 1 -0.0000005647 2 -1.0000000000 3 -0.0000008348 4 0.0000007980 5 0.0000016442 Rotation coefficients for orbital 129 grp = 36 HG 4 1 0.0000014457 2 -0.0000000001 3 0.0000009784 4 -0.8996626859 5 0.4365856750 Rotation coefficients for orbital 130 grp = 36 HG 5 1 0.0000008347 2 -0.0000018276 3 -0.0000005649 4 -0.4365856750 5 -0.8996626859 Rotation coefficients for orbital 131 grp = 37 T1U 1 1 0.0000004429 2 1.0000000000 3 -0.0000002737 Rotation coefficients for orbital 132 grp = 37 T1U 2 1 1.0000000000 2 -0.0000004429 3 -0.0000004046 Rotation coefficients for orbital 133 grp = 37 T1U 3 1 0.0000004046 2 0.0000002737 3 1.0000000000 Rotation coefficients for orbital 134 grp = 38 GG 1 1 1.0000000000 2 0.0000011811 3 -0.0000007300 4 0.0000010785 Rotation coefficients for orbital 135 grp = 38 GG 2 1 -0.0000011811 2 1.0000000000 3 0.0000010787 4 0.0000007300 Rotation coefficients for orbital 136 grp = 38 GG 3 1 -0.0000007300 2 0.0000010787 3 -1.0000000000 4 -0.0000011811 Rotation coefficients for orbital 137 grp = 38 GG 4 1 -0.0000010785 2 -0.0000007300 3 -0.0000011811 4 1.0000000000 Rotation coefficients for orbital 138 grp = 39 T2G 1 1 0.0000000001 2 -0.0000000001 3 1.0000000000 Rotation coefficients for orbital 139 grp = 39 T2G 2 1 0.0000000000 2 -1.0000000000 3 -0.0000000001 Rotation coefficients for orbital 140 grp = 39 T2G 3 1 1.0000000000 2 0.0000000000 3 -0.0000000001 Rotation coefficients for orbital 141 grp = 40 GU 1 1 0.0000002859 2 0.0000001934 3 0.0000003129 4 1.0000000000 Rotation coefficients for orbital 142 grp = 40 GU 2 1 -0.0000001934 2 0.0000002861 3 1.0000000000 4 -0.0000003129 Rotation coefficients for orbital 143 grp = 40 GU 3 1 -0.0000003129 2 -1.0000000000 3 0.0000002861 4 0.0000001934 Rotation coefficients for orbital 144 grp = 40 GU 4 1 -1.0000000000 2 0.0000003129 3 -0.0000001934 4 0.0000002859 Rotation coefficients for orbital 145 grp = 41 HG 1 1 1.0000000000 2 0.0000002737 3 0.0000004429 4 0.0000004811 5 -0.0000006506 Rotation coefficients for orbital 146 grp = 41 HG 2 1 0.0000004429 2 0.0000004046 3 -1.0000000000 4 -0.0000002184 5 -0.0000005019 Rotation coefficients for orbital 147 grp = 41 HG 3 1 -0.0000002737 2 1.0000000000 3 0.0000004046 4 0.0000008800 5 0.0000001000 Rotation coefficients for orbital 148 grp = 41 HG 4 1 0.0000007008 2 -0.0000000000 3 -0.0000004741 4 -0.1129380467 5 0.9936020318 Rotation coefficients for orbital 149 grp = 41 HG 5 1 0.0000004046 2 0.0000008857 3 0.0000002737 4 -0.9936020318 5 -0.1129380467 Rotation coefficients for orbital 150 grp = 42 HG 1 1 0.0000000901 2 -0.0000000117 3 0.0000000500 4 1.0000000000 5 0.0000000308 Rotation coefficients for orbital 151 grp = 42 HG 2 1 0.0000000373 2 0.0000000488 3 -1.0000000000 4 0.0000000500 5 0.0000000455 Rotation coefficients for orbital 152 grp = 42 HG 3 1 0.0000000384 2 -0.0000000918 3 0.0000000455 4 -0.0000000308 5 1.0000000000 Rotation coefficients for orbital 153 grp = 42 HG 4 1 -0.9229840536 2 -0.3848381956 3 -0.0000000532 4 0.0000000786 5 0.0000000001 Rotation coefficients for orbital 154 grp = 42 HG 5 1 -0.3848381956 2 0.9229840536 3 0.0000000307 4 0.0000000455 5 0.0000000995 Rotation coefficients for orbital 155 grp = 43 HU 1 1 1.0000000000 2 0.0000005167 3 0.0000003193 4 -0.0000008226 5 0.0000004632 Rotation coefficients for orbital 156 grp = 43 HU 2 1 -0.0000005167 2 1.0000000000 3 0.0000004720 4 -0.0000005496 5 -0.0000003253 Rotation coefficients for orbital 157 grp = 43 HU 3 1 0.0000003193 2 0.0000004720 3 -1.0000000000 4 -0.0000000112 5 0.0000010333 Rotation coefficients for orbital 158 grp = 43 HU 4 1 0.0000008738 2 0.0000000862 3 -0.0000008170 4 0.6208712178 5 -0.7839125786 Rotation coefficients for orbital 159 grp = 43 HU 5 1 -0.0000003573 2 -0.0000006328 3 -0.0000006327 4 -0.7839125786 5 -0.6208712178 Rotation coefficients for orbital 160 grp = 44 T2U 1 1 1.0000000000 2 -0.0000000000 3 0.0000000000 Rotation coefficients for orbital 161 grp = 44 T2U 2 1 -0.0000000000 2 -1.0000000000 3 0.0000000000 Rotation coefficients for orbital 162 grp = 44 T2U 3 1 -0.0000000000 2 0.0000000000 3 1.0000000000 Rotation coefficients for orbital 163 grp = 45 GU 1 1 0.0000004046 2 0.0000002737 3 -0.0000004428 4 1.0000000000 Rotation coefficients for orbital 164 grp = 45 GU 2 1 -0.0000002737 2 0.0000004046 3 1.0000000000 4 0.0000004428 Rotation coefficients for orbital 165 grp = 45 GU 3 1 -0.0000004429 2 1.0000000000 3 -0.0000004046 4 -0.0000002737 Rotation coefficients for orbital 166 grp = 45 GU 4 1 1.0000000000 2 0.0000004429 3 0.0000002737 4 -0.0000004046 Rotation coefficients for orbital 167 grp = 46 GG 1 1 1.0000000000 2 -0.0000004562 3 -0.0000007381 4 0.0000006743 Rotation coefficients for orbital 168 grp = 46 GG 2 1 0.0000007381 2 0.0000006743 3 1.0000000000 4 0.0000004562 Rotation coefficients for orbital 169 grp = 46 GG 3 1 0.0000004562 2 1.0000000000 3 -0.0000006743 4 -0.0000007381 Rotation coefficients for orbital 170 grp = 46 GG 4 1 0.0000006743 2 -0.0000007381 3 0.0000004562 4 -1.0000000000 Rotation coefficients for orbital 171 grp = 47 HG 1 1 -0.0000003649 2 1.0000000000 3 0.0000005905 4 -0.0000007816 5 -0.0000007437 Rotation coefficients for orbital 172 grp = 47 HG 2 1 -0.0000005394 2 -0.0000005905 3 1.0000000000 4 -0.0000007001 5 0.0000002063 Rotation coefficients for orbital 173 grp = 47 HG 3 1 1.0000000000 2 0.0000003649 3 0.0000005394 4 0.0000002773 5 -0.0000011479 Rotation coefficients for orbital 174 grp = 47 HG 4 1 0.0000000000 2 -0.0000009343 3 -0.0000006321 4 -0.9720480193 5 -0.2347821290 Rotation coefficients for orbital 175 grp = 47 HG 5 1 -0.0000011809 2 -0.0000005394 3 0.0000003649 4 0.2347821290 5 -0.9720480193 Rotation coefficients for orbital 176 grp = 48 HU 1 1 0.0000001986 2 0.0000003525 3 0.0000002214 4 -0.0000001368 5 1.0000000000 Rotation coefficients for orbital 177 grp = 48 HU 2 1 0.0000002737 2 0.0000000028 3 1.0000000000 4 -0.0000002023 5 -0.0000002214 Rotation coefficients for orbital 178 grp = 48 HU 3 1 -0.0000002254 2 0.0000003812 3 0.0000002023 4 1.0000000000 5 0.0000001368 Rotation coefficients for orbital 179 grp = 48 HU 4 1 -0.1247321588 2 -0.9921904497 3 0.0000000370 4 0.0000003501 5 0.0000003745 Rotation coefficients for orbital 180 grp = 48 HU 5 1 0.9921904497 2 -0.1247321588 3 -0.0000002712 4 0.0000002712 5 -0.0000001531 Number of orbital groups and degeneracis are 48 3 5 4 3 4 5 5 3 3 4 5 4 3 5 3 1 1 3 5 3 4 5 4 5 3 3 5 3 1 4 5 3 3 1 4 5 3 4 3 4 5 5 5 3 4 4 5 5 Number of orbital groups and number of electrons when fully occupied 48 6 10 8 6 8 10 10 6 6 8 10 8 6 10 6 2 2 6 10 6 8 10 8 10 6 6 10 6 2 8 10 6 6 2 8 10 6 8 6 8 10 10 10 6 8 8 10 10 Time Now = 17.3161 Delta time = 8.4993 End RotOrb ---------------------------------------------------------------------- ExpOrb - Single Center Expansion Program ---------------------------------------------------------------------- First orbital group to expand (mofr) = 1 Last orbital group to expand (moto) = 48 Orbital 1 of T2G 1 symmetry normalization integral = 0.55980059 Orbital 2 of HU 1 symmetry normalization integral = 0.66235394 Orbital 3 of GU 1 symmetry normalization integral = 0.61599913 Orbital 4 of T1G 1 symmetry normalization integral = 0.63310141 Orbital 5 of GG 1 symmetry normalization integral = 0.61441727 Orbital 6 of HG 1 symmetry normalization integral = 0.63343856 Orbital 7 of HU 1 symmetry normalization integral = 0.64016461 Orbital 8 of T1U 1 symmetry normalization integral = 0.65908524 Orbital 9 of T2U 1 symmetry normalization integral = 0.63353518 Orbital 10 of GG 1 symmetry normalization integral = 0.62420681 Orbital 11 of HG 1 symmetry normalization integral = 0.60230514 Orbital 12 of GU 1 symmetry normalization integral = 0.62301133 Orbital 13 of T2U 1 symmetry normalization integral = 0.60479313 Orbital 14 of HG 1 symmetry normalization integral = 0.59945700 Orbital 15 of T1U 1 symmetry normalization integral = 0.60300441 Orbital 16 of AG 1 symmetry normalization integral = 0.59141680 Orbital 17 of AG 1 symmetry normalization integral = 0.96222353 Orbital 18 of T1U 1 symmetry normalization integral = 0.96352686 Orbital 19 of HG 1 symmetry normalization integral = 0.96248572 Orbital 20 of T2U 1 symmetry normalization integral = 0.96411457 Orbital 21 of GU 1 symmetry normalization integral = 0.96560891 Orbital 22 of HG 1 symmetry normalization integral = 0.96262570 Orbital 23 of GG 1 symmetry normalization integral = 0.96444448 Orbital 24 of HU 1 symmetry normalization integral = 0.96497796 Orbital 25 of T1U 1 symmetry normalization integral = 0.97700635 Orbital 26 of T2U 1 symmetry normalization integral = 0.98031925 Orbital 27 of HG 1 symmetry normalization integral = 0.97372724 Orbital 28 of T1G 1 symmetry normalization integral = 0.96669767 Orbital 29 of AG 1 symmetry normalization integral = 0.99288774 Orbital 30 of GG 1 symmetry normalization integral = 0.98193022 Orbital 31 of HU 1 symmetry normalization integral = 0.97575542 Orbital 32 of T1U 1 symmetry normalization integral = 0.98971985 Orbital 33 of T2U 1 symmetry normalization integral = 0.99076400 Orbital 34 of AG 1 symmetry normalization integral = 0.99730451 Orbital 35 of GU 1 symmetry normalization integral = 0.98462318 Orbital 36 of HG 1 symmetry normalization integral = 0.98687886 Orbital 37 of T1U 1 symmetry normalization integral = 0.99765459 Orbital 38 of GG 1 symmetry normalization integral = 0.98315094 Orbital 39 of T2G 1 symmetry normalization integral = 0.98361881 Orbital 40 of GU 1 symmetry normalization integral = 0.98488602 Orbital 41 of HG 1 symmetry normalization integral = 0.99765991 Orbital 42 of HG 1 symmetry normalization integral = 0.98355541 Orbital 43 of HU 1 symmetry normalization integral = 0.98773352 Orbital 44 of T2U 1 symmetry normalization integral = 0.99812285 Orbital 45 of GU 1 symmetry normalization integral = 0.99815938 Orbital 46 of GG 1 symmetry normalization integral = 0.99799594 Orbital 47 of HG 1 symmetry normalization integral = 0.99770614 Orbital 48 of HU 1 symmetry normalization integral = 0.99804930 Time Now = 21.8339 Delta time = 4.5178 End ExpOrb + Command GetPot + ---------------------------------------------------------------------- Den - Electron density construction program ---------------------------------------------------------------------- Total density = 360.00006919 Time Now = 22.0326 Delta time = 0.1987 End Den ---------------------------------------------------------------------- StPot - Compute the static potential from the density ---------------------------------------------------------------------- vasymp = 0.36000007E+03 facnorm = 0.99999981E+00 Time Now = 22.1362 Delta time = 0.1036 Electronic part Time Now = 22.2465 Delta time = 0.1104 End StPot ---------------------------------------------------------------------- vcppol - VCP polarization potential program ---------------------------------------------------------------------- Time Now = 22.3066 Delta time = 0.0600 End VcpPol + Command Scat + 1.0 ---------------------------------------------------------------------- Fege - FEGE exchange potential construction program ---------------------------------------------------------------------- Off set energy for computing fege eta (ecor) = 0.76000000E+01 eV Do E = 0.10000000E+01 eV ( 0.36749326E-01 AU) Time Now = 22.3257 Delta time = 0.0192 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) = 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 = 55 Number of partial waves (np) = 9 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) = 22 Number of partial waves in the asymptotic region (npasym) = 8 Number of orthogonality constraints (NOrthUse) = 0 Number of different asymptotic potentials = 3 Maximum number of asymptotic partial waves = 276 Found polarization potential Maximum l used in usual function (lmax) = 25 Maximum m used in usual function (LMax) = 25 Maxamum l used in expanding static potential (lpotct) = 50 Maximum l used in exapnding the exchange potential (lmaxab) = 50 Higest l included in the expansion of the wave function (lnp) = 24 Higest l included in the K matrix (lna) = 6 Highest l used at large r (lpasym) = 22 Higest l used in the asymptotic potential (lpzb) = 44 Maximum L used in the homogeneous solution (LMaxHomo) = 22 Number of partial waves in the homogeneous solution (npHomo) = 8 Time Now = 22.3628 Delta time = 0.0371 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) = 0.17763568E-13 Asymp Coef = 0.27157180E-08 (eV Angs^(n)) i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = 0.71313956E-06 Asymp Moment = -0.34796569E-03 (e Angs^(n-1)) i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = -0.31019574E-05 Asymp Moment = 0.15135533E-02 (e Angs^(n-1)) i = 4 lval = 4 1/r^n n = 5 StPot(RMax) = 0.29155236E-06 Asymp Moment = -0.19193442E-01 (e Angs^(n-1)) i = 5 lval = 4 1/r^n n = 5 StPot(RMax) = 0.77395769E-07 Asymp Moment = -0.50951096E-02 (e Angs^(n-1)) i = 6 lval = 4 1/r^n n = 5 StPot(RMax) = 0.22071773E-06 Asymp Moment = -0.14530265E-01 (e Angs^(n-1)) For potential 2 i = 1 exps = -0.65442491E+02 -0.20000000E+01 stpote = -0.78715409E-15 i = 2 exps = -0.65442491E+02 -0.20000000E+01 stpote = -0.78844974E-15 i = 3 exps = -0.65442491E+02 -0.20000000E+01 stpote = -0.79102057E-15 i = 4 exps = -0.65442491E+02 -0.20000000E+01 stpote = -0.79482599E-15 For potential 3 i = 1 exps = -0.24895920E+01 -0.15387662E+00 stpote = -0.38931208E-05 i = 2 exps = -0.24895232E+01 -0.15387809E+00 stpote = -0.38951723E-05 i = 3 exps = -0.24893871E+01 -0.15388101E+00 stpote = -0.38992405E-05 i = 4 exps = -0.24891861E+01 -0.15388537E+00 stpote = -0.39052565E-05 Number of asymptotic regions = 7 Final point in integration = 0.69891722E+02 Angstroms Time Now = 25.9430 Delta time = 3.5802 End SolveHomo REAL PART - Final K matrix ROW 1 0.19292474E+01 0.94667841E-03 ROW 2 0.94667862E-03 0.36608329E-03 eigenphases 0.3656187E-03 0.1092587E+01 eigenphase sum 0.109295E+01 scattering length= -7.12258 eps+pi 0.423455E+01 eps+2*pi 0.737614E+01 MaxIter = 8 c.s. = 37.73837084 rmsk= 0.00000003 Abs eps 0.15294036E-05 Rel eps 0.14715358E-07 Time Now = 184.8097 Delta time = 158.8668 End ScatStab Time Now = 184.8111 Delta time = 0.0013 Finalize