MPQC: Massively Parallel Quantum Chemistry Version 2.1.0-alpha-gcc3 Machine: i686-pc-linux-gnu User: cljanss@aros.ca.sandia.gov Start Time: Sun Apr 7 06:39:30 2002 Using ProcMessageGrp for message passing (number of nodes = 1). Using PthreadThreadGrp for threading (number of threads = 2). Using ProcMemoryGrp for distributed shared memory. Total number of processors = 2 Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv. IntCoorGen: generated 3 coordinates. Forming optimization coordinates: SymmMolecularCoor::form_variable_coordinates() expected 3 coordinates found 2 variable coordinates found 0 constant coordinates Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv. Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv. USCF::init: total charge = 0 Starting from core Hamiltonian guess Using symmetric orthogonalization. n(SO): 4 0 2 1 Maximum orthogonalization residual = 1.9104 Minimum orthogonalization residual = 0.344888 alpha = [ 3 0 1 1 ] beta = [ 3 0 1 1 ] USCF::init: total charge = 0 Using guess wavefunction as starting vector SCF::compute: energy accuracy = 1.0000000e-06 nuclear repulsion energy = 9.1571164588 iter 1 energy = -74.6468200575 delta = 7.47315e-01 iter 2 energy = -74.9176265779 delta = 1.87087e-01 iter 3 energy = -74.9557846376 delta = 8.27062e-02 iter 4 energy = -74.9602947172 delta = 3.46353e-02 iter 5 energy = -74.9606660586 delta = 1.05354e-02 iter 6 energy = -74.9607011362 delta = 3.50014e-03 iter 7 energy = -74.9607024386 delta = 6.78915e-04 iter 8 energy = -74.9607024810 delta = 1.19965e-04 iter 9 energy = -74.9607024826 delta = 2.31818e-05 iter 10 energy = -74.9607024827 delta = 4.51906e-06 exact = 0.000000 = 0.000000 total scf energy = -74.9607024827 Using symmetric orthogonalization. n(SO): 4 0 2 1 Maximum orthogonalization residual = 1.9104 Minimum orthogonalization residual = 0.344888 alpha = [ 3 0 1 1 ] beta = [ 3 0 1 1 ] Molecular formula H2O MPQC options: matrixkit = filename = uscf_h2ouspz81sto3gc2v restart_file = uscf_h2ouspz81sto3gc2v.ckpt restart = no checkpoint = no savestate = no do_energy = yes do_gradient = yes optimize = no write_pdb = no print_mole = yes print_timings = yes SCF::compute: energy accuracy = 1.0000000e-08 Initializing ShellExtent nshell = 4 ncell = 26912 ave nsh/cell = 1.20363 max nsh/cell = 4 nuclear repulsion energy = 9.1571164588 Total integration points = 4049 Integrated electron density error = 0.000133056311 iter 1 energy = -74.7244402807 delta = 7.73012e-01 Total integration points = 11317 Integrated electron density error = 0.000020499896 iter 2 energy = -74.7248421694 delta = 7.47728e-03 Total integration points = 11317 Integrated electron density error = 0.000020406598 iter 3 energy = -74.7248627873 delta = 3.17510e-03 Total integration points = 24639 Integrated electron density error = -0.000000638647 iter 4 energy = -74.7248582077 delta = 7.64508e-04 Total integration points = 24639 Integrated electron density error = -0.000000635767 iter 5 energy = -74.7248584110 delta = 1.56029e-04 Total integration points = 46071 Integrated electron density error = 0.000001552929 iter 6 energy = -74.7248546931 delta = 3.55100e-05 Total integration points = 46071 Integrated electron density error = 0.000001552878 iter 7 energy = -74.7248546935 delta = 8.47413e-06 Total integration points = 46071 Integrated electron density error = 0.000001552874 iter 8 energy = -74.7248546936 delta = 2.05500e-06 Total integration points = 46071 Integrated electron density error = 0.000001552871 iter 9 energy = -74.7248546936 delta = 6.66796e-07 Total integration points = 46071 Integrated electron density error = 0.000001552870 iter 10 energy = -74.7248546936 delta = 1.78345e-07 Total integration points = 46071 Integrated electron density error = 0.000001552870 iter 11 energy = -74.7248546936 delta = 8.28500e-08 Total integration points = 46071 Integrated electron density error = 0.000001552870 iter 12 energy = -74.7248546936 delta = 1.92930e-08 exact = 0.000000 = -0.000000 total scf energy = -74.7248546936 SCF::compute: gradient accuracy = 1.0000000e-06 Initializing ShellExtent nshell = 4 ncell = 26912 ave nsh/cell = 1.20363 max nsh/cell = 4 Total integration points = 46071 Integrated electron density error = 0.000001553018 Total Gradient: 1 O -0.0000000000 -0.0000000000 -0.1166322582 2 H -0.0401203278 0.0000000000 0.0583161291 3 H 0.0401203278 0.0000000000 0.0583161291 Value of the MolecularEnergy: -74.7248546936 Gradient of the MolecularEnergy: 1 0.1003910523 2 -0.0267473890 Unrestricted Kohn-Sham (UKS) Parameters: Function Parameters: value_accuracy = 5.250107e-09 (1.000000e-08) (computed) gradient_accuracy = 5.250107e-07 (1.000000e-06) (computed) hessian_accuracy = 0.000000e+00 (1.000000e-04) Molecular Coordinates: IntMolecularCoor Parameters: update_bmat = no scale_bonds = 1.0000000000 scale_bends = 1.0000000000 scale_tors = 1.0000000000 scale_outs = 1.0000000000 symmetry_tolerance = 1.000000e-05 simple_tolerance = 1.000000e-03 coordinate_tolerance = 1.000000e-07 have_fixed_values = 0 max_update_steps = 100 max_update_disp = 0.500000 have_fixed_values = 0 Molecular formula: H2O molecule: ( symmetry = c2v unit = "angstrom" { n atoms geometry }={ 1 O [ 0.0000000000 0.0000000000 0.3693729440] 2 H [ 0.7839758990 0.0000000000 -0.1846864720] 3 H [ -0.7839758990 -0.0000000000 -0.1846864720] } ) Atomic Masses: 15.99491 1.00783 1.00783 Bonds: STRE s1 0.96000 1 2 O-H STRE s2 0.96000 1 3 O-H Bends: BEND b1 109.50000 2 1 3 H-O-H SymmMolecularCoor Parameters: change_coordinates = no transform_hessian = yes max_kappa2 = 10.000000 GaussianBasisSet: nbasis = 7 nshell = 4 nprim = 12 name = "STO-3G" Natural Population Analysis: n atom charge ne(S) ne(P) 1 O -0.417930 3.744691 4.673239 2 H 0.208965 0.791035 3 H 0.208965 0.791035 SCF Parameters: maxiter = 100 density_reset_frequency = 10 level_shift = 0.250000 UnrestrictedSCF Parameters: charge = 0.0000000000 nalpha = 5 nbeta = 5 alpha = [ 3 0 1 1 ] beta = [ 3 0 1 1 ] Functional: Standard Density Functional: SPZ81 Sum of Functionals: +1.0000000000000000 Object of type SlaterXFunctional +1.0000000000000000 Object of type PZ81LCFunctional Integrator: RadialAngularIntegrator: Pruned fine grid employed CPU Wall mpqc: 3.65 4.28 NAO: 0.01 0.01 calc: 3.38 4.04 compute gradient: 0.84 1.10 nuc rep: 0.00 0.00 one electron gradient: 0.00 0.01 overlap gradient: 0.01 0.00 two electron gradient: 0.83 1.09 grad: 0.83 1.09 integrate: 0.67 0.93 two-body: 0.02 0.03 vector: 2.54 2.93 density: 0.00 0.01 evals: 0.01 0.01 extrap: 0.04 0.02 fock: 2.33 2.74 integrate: 2.23 2.62 start thread: 0.00 0.00 stop thread: 0.00 0.00 input: 0.26 0.24 vector: 0.11 0.10 density: 0.01 0.01 evals: 0.03 0.01 extrap: 0.01 0.01 fock: 0.06 0.06 start thread: 0.00 0.00 stop thread: 0.00 0.00 End Time: Sun Apr 7 06:39:34 2002