8.0 Molcas service pack 1 Tue Mar 8 10:05:49 2016 SCF 9 1 18.9984032 F|ANO-S|||3S2P|| F 0.00000 0.000 1.733 H|ANO-S|||2S|| H 0.00000 0.00 0.00 &GATEWAY Symmetry XY Well integrals 4 1.0 5.0 6.75 1.0 3.5 7.75 1.0 2.0 9.75 1.0 1.4 11.75 RF-Input Reaction field 80.0 4.75 4 End of RF-Input &SEWARD &SCF Occupied = 3 1 1 0 9.000000 9.000000 s p 10 6 3 2 1.000000 1.000000 s 7 2 Rotation around the z-axis xy, Rz, z, I x, y, xz, Ry, yz, Rx C2 E C2(z) a b 1 1 1 -1 9 1 18.9984032 Tue Mar 8 10:05:49 2016 Multipole Moment integrals up to order 2 Kinetic Energy integrals Nuclear Attraction integrals (point charge) One-Electron Hamiltonian integrals Reaction Field integrals (KirkWood-Onsager) Spherical well for 4 exponent(s) added to the one-electron Hamiltonian Two-Electron Repulsion integrals Tue Mar 8 10:05:50 2016 9 1 18.9984032 1 2 a b 0 0 3 1 4 3 0 0 7 4 7 4 0.800E+02 0.100E+01 0.475E+01 4 equilibrium SCF -98.6332178055 -118.8010966700 26.6533373414 -6.4854584769 99.0324696750 0.9959684751 0.0000000000 0.0000000000 0.0000000000 0.0000001960 Tue Mar 8 10:05:51 2016 8.000000 2.000000 F H 1s 2s 2px 2pz 2py 3s 3px 3pz 3py 7.6971 0.3029 1.3029 0.6971 2.0000 0.2572 1.9670 0.0457 1.9541 0.0000 1.6984 0.0000 0.0000 0.0000 0.0035 0.0000 0.0459 0.0000 0.0282 0.0000 0.0000 0.0000 2.0000 0.0000 0.0000 5.4901 5.4901 0.0000 0.0000 0.0000 -3.5599 0.0000 0.0000 -2.3284 0.0000 -0.6570 0.0000 0.0000 0.8709 -2.0672 0.0000 0.0000 -0.2200 0.0000 2.2872 F H 9.0000 1.0000 -7.6983 -0.3017 1.3017 0.6983 auto|gateway|GATEWAY|seward|SEWARD|scf|SCF 9 1 18.9984032