CH4 molecule BASIC INFO ---------- Generated by: ADF Periodicity: 0 Spin unrestricted: .false. Nuclear repulsion energy (au/atom): 2.696727236672644 Number of electrons 10 GEOMETRY -------- Number of atoms 5 Atomic positions (au) 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 1.1849716639362E+00 1.1849716639362E+00 1.1849716639362E+00 -1.1849716639362E+00-1.1849716639362E+00 1.1849716639362E+00 1.1849716639362E+00-1.1849716639362E+00-1.1849716639362E+00 -1.1849716639362E+00 1.1849716639362E+00-1.1849716639362E+00 Atomic numbers for each atom 6 1 1 1 1 Valence charges for each atom 6.0000000000000E+00 1.0000000000000E+00 1.0000000000000E+00 1.0000000000000E+00 1.0000000000000E+00 BASIS SET --------- Number of STO centres 5 Position of each centre (au) 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 1.1849716639362E+00 1.1849716639362E+00 1.1849716639362E+00 -1.1849716639362E+00-1.1849716639362E+00 1.1849716639362E+00 1.1849716639362E+00-1.1849716639362E+00-1.1849716639362E+00 -1.1849716639362E+00 1.1849716639362E+00-1.1849716639362E+00 Number of shells 51 Sequence number of first shell on each centre 1 16 25 34 43 Code for shell types (s/sp/p/d/f/g 1/2/3/4/5/6) 1 1 1 1 1 1 1 3 3 3 3 4 4 5 5 1 1 1 1 1 3 3 4 4 1 1 1 1 1 3 3 4 4 1 1 1 1 1 3 3 4 4 1 1 1 1 1 3 3 4 4 Order of radial prefactor r in each shell 0 0 0 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Exponent in each STO shell 1.1400000000000E+01 6.6000000000000E+00 4.8500000000000E+00 5.9000000000000E+00 2.5500000000000E+00 1.6500000000000E+00 1.1600000000000E+00 5.1500000000000E+00 2.4000000000000E+00 1.3000000000000E+00 7.8000000000000E-01 2.5000000000000E+00 1.5000000000000E+00 4.0000000000000E+00 2.0000000000000E+00 3.3000000000000E+00 2.0000000000000E+00 1.4000000000000E+00 1.0000000000000E+00 7.1000000000000E-01 2.0000000000000E+00 1.0000000000000E+00 2.5000000000000E+00 1.5000000000000E+00 3.3000000000000E+00 2.0000000000000E+00 1.4000000000000E+00 1.0000000000000E+00 7.1000000000000E-01 2.0000000000000E+00 1.0000000000000E+00 2.5000000000000E+00 1.5000000000000E+00 3.3000000000000E+00 2.0000000000000E+00 1.4000000000000E+00 1.0000000000000E+00 7.1000000000000E-01 2.0000000000000E+00 1.0000000000000E+00 2.5000000000000E+00 1.5000000000000E+00 3.3000000000000E+00 2.0000000000000E+00 1.4000000000000E+00 1.0000000000000E+00 7.1000000000000E-01 2.0000000000000E+00 1.0000000000000E+00 2.5000000000000E+00 1.5000000000000E+00 Number of basis functions ('AO') 127 Number of molecular orbitals ('MO') 5 MULTIDETERMINANT INFORMATION ---------------------------- GS ORBITAL COEFFICIENTS (normalized AO) ------------------------------------ 1.6988226730536E-02 2.5547553149910E-01 8.0520564294501E-01-7.6530531473020E-02 -1.0796538835168E-02 1.8427415395707E-02-2.8375885251793E-02 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 : : -4.4321439503424E-02-2.6719231703795E-03-1.4778027220273E-03 1.4778027220273E-03 -5.8839059140813E-04-3.2662239102706E-20 9.3447725407852E-04 4.2896698516357E-03 -4.2896698516357E-03-1.7516507584000E-03-9.7236150153889E-20