block data implicit double precision (a-h, o-z) include 'cscf.h' c c initalize data in common ... clumsy but avoids code to read in data c c line of sixteen be atoms 4.0 a.u. apart with 240 orbitals c c have 9s functions on each center and simulate p's by having c s function at +- 1 in each of x, y, z c data ax / 0.0d0, 4.0d0, 8.0d0, 12.0d0, $ 16.0d0, 20.0d0, 24.0d0, 28.0d0, $ 32.0d0, 36.0d0, 40.0d0, 44.0d0, $ 48.0d0, 52.0d0, 56.0d0, 60.0d0/ data ay / 16*0.0d0/ data az / 16*0.0d0/ data q /16*4.0d0/, enrep/152.3666555456/ c data x /9*0.0d0, 1.6d0, -1.6d0, 0.0d0, 0.0d0, 0.0d0, 0.0d0, $ 9*4.0d0, 5.6d0, 2.4d0, 4.0d0, 4.0d0, 4.0d0, 4.0d0, $ 9*8.0d0, 9.6d0, 6.4d0, 8.0d0, 8.0d0, 8.0d0, 8.0d0, $ 9*12.0d0,13.6d0, 10.4d0,12.0d0,12.0d0,12.0d0,12.0d0, $ 9*16.0d0,17.6d0, 14.4d0,16.0d0,16.0d0,16.0d0,16.0d0, $ 9*20.0d0,21.6d0, 18.4d0,20.0d0,20.0d0,20.0d0,20.0d0, $ 9*24.0d0,25.6d0, 22.4d0,24.0d0,24.0d0,24.0d0,24.0d0, $ 9*28.0d0,29.6d0, 26.4d0,28.0d0,28.0d0,28.0d0,28.0d0, $ 9*32.0d0,33.6d0, 30.4d0,32.0d0,32.0d0,32.0d0,32.0d0, $ 9*36.0d0,37.6d0, 34.4d0,36.0d0,36.0d0,36.0d0,36.0d0, $ 9*40.0d0,41.6d0, 38.4d0,40.0d0,40.0d0,40.0d0,40.0d0, $ 9*44.0d0,45.6d0, 42.4d0,44.0d0,44.0d0,44.0d0,44.0d0, $ 9*48.0d0,49.6d0, 46.4d0,48.0d0,48.0d0,48.0d0,48.0d0, $ 9*52.0d0,53.6d0, 50.4d0,52.0d0,52.0d0,52.0d0,52.0d0, $ 9*56.0d0,57.6d0, 54.4d0,56.0d0,56.0d0,56.0d0,56.0d0, $ 9*60.0d0,61.6d0, 58.4d0,60.0d0,60.0d0,60.0d0,60.0d0/ data y /9*0.0d0, 0.0d0, 0.0d0, 1.6d0, -1.6d0, 0.0d0, 0.0d0, $ 9*0.0d0, 0.0d0, 0.0d0, 1.6d0, -1.6d0, 0.0d0, 0.0d0, $ 9*0.0d0, 0.0d0, 0.0d0, 1.6d0, -1.6d0, 0.0d0, 0.0d0, $ 9*0.0d0, 0.0d0, 0.0d0, 1.6d0, -1.6d0, 0.0d0, 0.0d0, $ 9*0.0d0, 0.0d0, 0.0d0, 1.6d0, -1.6d0, 0.0d0, 0.0d0, $ 9*0.0d0, 0.0d0, 0.0d0, 1.6d0, -1.6d0, 0.0d0, 0.0d0, $ 9*0.0d0, 0.0d0, 0.0d0, 1.6d0, -1.6d0, 0.0d0, 0.0d0, $ 9*0.0d0, 0.0d0, 0.0d0, 1.6d0, -1.6d0, 0.0d0, 0.0d0, $ 9*0.0d0, 0.0d0, 0.0d0, 1.6d0, -1.6d0, 0.0d0, 0.0d0, $ 9*0.0d0, 0.0d0, 0.0d0, 1.6d0, -1.6d0, 0.0d0, 0.0d0, $ 9*0.0d0, 0.0d0, 0.0d0, 1.6d0, -1.6d0, 0.0d0, 0.0d0, $ 9*0.0d0, 0.0d0, 0.0d0, 1.6d0, -1.6d0, 0.0d0, 0.0d0, $ 9*0.0d0, 0.0d0, 0.0d0, 1.6d0, -1.6d0, 0.0d0, 0.0d0, $ 9*0.0d0, 0.0d0, 0.0d0, 1.6d0, -1.6d0, 0.0d0, 0.0d0, $ 9*0.0d0, 0.0d0, 0.0d0, 1.6d0, -1.6d0, 0.0d0, 0.0d0, $ 9*0.0d0, 0.0d0, 0.0d0, 1.6d0, -1.6d0, 0.0d0, 0.0d0/ data z /9*0.0d0, 0.0d0, 0.0d0, 0.0d0, 0.0d0, 1.6d0, -1.6d0, $ 9*0.0d0, 0.0d0, 0.0d0, 0.0d0, 0.0d0, 1.6d0, -1.6d0, $ 9*0.0d0, 0.0d0, 0.0d0, 0.0d0, 0.0d0, 1.6d0, -1.6d0, $ 9*0.0d0, 0.0d0, 0.0d0, 0.0d0, 0.0d0, 1.6d0, -1.6d0, $ 9*0.0d0, 0.0d0, 0.0d0, 0.0d0, 0.0d0, 1.6d0, -1.6d0, $ 9*0.0d0, 0.0d0, 0.0d0, 0.0d0, 0.0d0, 1.6d0, -1.6d0, $ 9*0.0d0, 0.0d0, 0.0d0, 0.0d0, 0.0d0, 1.6d0, -1.6d0, $ 9*0.0d0, 0.0d0, 0.0d0, 0.0d0, 0.0d0, 1.6d0, -1.6d0, $ 9*0.0d0, 0.0d0, 0.0d0, 0.0d0, 0.0d0, 1.6d0, -1.6d0, $ 9*0.0d0, 0.0d0, 0.0d0, 0.0d0, 0.0d0, 1.6d0, -1.6d0, $ 9*0.0d0, 0.0d0, 0.0d0, 0.0d0, 0.0d0, 1.6d0, -1.6d0, $ 9*0.0d0, 0.0d0, 0.0d0, 0.0d0, 0.0d0, 1.6d0, -1.6d0, $ 9*0.0d0, 0.0d0, 0.0d0, 0.0d0, 0.0d0, 1.6d0, -1.6d0, $ 9*0.0d0, 0.0d0, 0.0d0, 0.0d0, 0.0d0, 1.6d0, -1.6d0, $ 9*0.0d0, 0.0d0, 0.0d0, 0.0d0, 0.0d0, 1.6d0, -1.6d0, $ 9*0.0d0, 0.0d0, 0.0d0, 0.0d0, 0.0d0, 1.6d0, -1.6d0/ data expnt /1741.0d0, 262.1d0, 60.33d0, 17.62d0, 5.933d0, 2.185d0, $ 0.859, 0.1806d0, 0.05835d0, 6*0.3d0, $ 1741.0d0, 262.1d0, 60.33d0, 17.62d0, 5.933d0, 2.185d0, $ 0.859, 0.1806d0, 0.05835d0, 6*0.3d0, $ 1741.0d0, 262.1d0, 60.33d0, 17.62d0, 5.933d0, 2.185d0, $ 0.859, 0.1806d0, 0.05835d0, 6*0.3d0, $ 1741.0d0, 262.1d0, 60.33d0, 17.62d0, 5.933d0, 2.185d0, $ 0.859, 0.1806d0, 0.05835d0, 6*0.3d0, $ 1741.0d0, 262.1d0, 60.33d0, 17.62d0, 5.933d0, 2.185d0, $ 0.859, 0.1806d0, 0.05835d0, 6*0.3d0, $ 1741.0d0, 262.1d0, 60.33d0, 17.62d0, 5.933d0, 2.185d0, $ 0.859, 0.1806d0, 0.05835d0, 6*0.3d0, $ 1741.0d0, 262.1d0, 60.33d0, 17.62d0, 5.933d0, 2.185d0, $ 0.859, 0.1806d0, 0.05835d0, 6*0.3d0, $ 1741.0d0, 262.1d0, 60.33d0, 17.62d0, 5.933d0, 2.185d0, $ 0.859, 0.1806d0, 0.05835d0, 6*0.3d0, $ 1741.0d0, 262.1d0, 60.33d0, 17.62d0, 5.933d0, 2.185d0, $ 0.859, 0.1806d0, 0.05835d0, 6*0.3d0, $ 1741.0d0, 262.1d0, 60.33d0, 17.62d0, 5.933d0, 2.185d0, $ 0.859, 0.1806d0, 0.05835d0, 6*0.3d0, $ 1741.0d0, 262.1d0, 60.33d0, 17.62d0, 5.933d0, 2.185d0, $ 0.859, 0.1806d0, 0.05835d0, 6*0.3d0, $ 1741.0d0, 262.1d0, 60.33d0, 17.62d0, 5.933d0, 2.185d0, $ 0.859, 0.1806d0, 0.05835d0, 6*0.3d0, $ 1741.0d0, 262.1d0, 60.33d0, 17.62d0, 5.933d0, 2.185d0, $ 0.859, 0.1806d0, 0.05835d0, 6*0.3d0, $ 1741.0d0, 262.1d0, 60.33d0, 17.62d0, 5.933d0, 2.185d0, $ 0.859, 0.1806d0, 0.05835d0, 6*0.3d0, $ 1741.0d0, 262.1d0, 60.33d0, 17.62d0, 5.933d0, 2.185d0, $ 0.859, 0.1806d0, 0.05835d0, 6*0.3d0, $ 1741.0d0, 262.1d0, 60.33d0, 17.62d0, 5.933d0, 2.185d0, $ 0.859, 0.1806d0, 0.05835d0, 6*0.3d0/ end