MPQC: Massively Parallel Quantum Chemistry Version 2.1.0-alpha-gcc3 Machine: i686-pc-linux-gnu User: cljanss@aros.ca.sandia.gov Start Time: Sat Apr 6 13:12:52 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. CLSCF::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 docc = [ 3 0 1 1 ] nbasis = 7 CLSCF::init: total charge = 0 Using symmetric orthogonalization. n(SO): 4 0 2 1 Maximum orthogonalization residual = 1.9104 Minimum orthogonalization residual = 0.344888 Using guess wavefunction as starting vector SCF::compute: energy accuracy = 1.0000000e-06 integral intermediate storage = 31876 bytes integral cache = 31967676 bytes nuclear repulsion energy = 9.1571164588 565 integrals iter 1 energy = -74.6468200575 delta = 7.47315e-01 565 integrals iter 2 energy = -74.9403205745 delta = 2.28186e-01 565 integrals iter 3 energy = -74.9595588694 delta = 6.73664e-02 565 integrals iter 4 energy = -74.9606496999 delta = 1.99313e-02 565 integrals iter 5 energy = -74.9607021286 delta = 4.63824e-03 565 integrals iter 6 energy = -74.9607024815 delta = 3.51696e-04 565 integrals iter 7 energy = -74.9607024827 delta = 2.28520e-05 HOMO is 1 B2 = -0.386942 LUMO is 4 A1 = 0.592900 total scf energy = -74.9607024827 docc = [ 3 0 1 1 ] nbasis = 7 Molecular formula H2O MPQC options: matrixkit = filename = clscf_h2obpw91sto3gc2v restart_file = clscf_h2obpw91sto3gc2v.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 integral intermediate storage = 31876 bytes integral cache = 31967676 bytes nuclear repulsion energy = 9.1571164588 Total integration points = 4049 Integrated electron density error = 0.000133309377 iter 1 energy = -75.3011126424 delta = 7.73012e-01 Total integration points = 11317 Integrated electron density error = 0.000020162926 iter 2 energy = -75.3017162530 delta = 1.92915e-02 Total integration points = 11317 Integrated electron density error = 0.000020271711 iter 3 energy = -75.3017228622 delta = 4.46611e-03 Total integration points = 24639 Integrated electron density error = -0.000000620200 iter 4 energy = -75.3017331984 delta = 1.84094e-03 Total integration points = 46071 Integrated electron density error = 0.000001555403 iter 5 energy = -75.3017358629 delta = 3.18731e-05 Total integration points = 46071 Integrated electron density error = 0.000001555396 iter 6 energy = -75.3017358629 delta = 2.42577e-06 Total integration points = 46071 Integrated electron density error = 0.000001555397 iter 7 energy = -75.3017358629 delta = 5.22480e-08 HOMO is 1 B2 = -0.066628 LUMO is 4 A1 = 0.297657 total scf energy = -75.3017358629 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 = 0.000001555561 Total Gradient: 1 O -0.0000000007 -0.0000000032 -0.1267337578 2 H -0.0434951200 0.0000000002 0.0633668782 3 H 0.0434951206 0.0000000030 0.0633668797 Value of the MolecularEnergy: -75.3017358629 Gradient of the MolecularEnergy: 1 0.1090653016 2 -0.0289094218 Closed Shell Kohn-Sham (CLKS) Parameters: Function Parameters: value_accuracy = 2.644700e-09 (1.000000e-08) (computed) gradient_accuracy = 2.644700e-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 -0.400989 3.753915 4.647074 2 H 0.200495 0.799505 3 H 0.200495 0.799505 SCF Parameters: maxiter = 40 density_reset_frequency = 10 level_shift = 0.000000 CLSCF Parameters: charge = 0.0000000000 ndocc = 5 docc = [ 3 0 1 1 ] Functional: Standard Density Functional: BPW91 Sum of Functionals: +1.0000000000000000 Object of type SlaterXFunctional +1.0000000000000000 Object of type Becke88XFunctional +1.0000000000000000 Object of type PW91CFunctional Integrator: RadialAngularIntegrator: Pruned fine grid employed The following keywords in "clscf_h2obpw91sto3gc2v.in" were ignored: mpqc:mole:guess_wavefunction:multiplicity mpqc:mole:multiplicity CPU Wall mpqc: 5.46 6.41 NAO: 0.01 0.01 calc: 5.27 6.22 compute gradient: 1.80 2.14 nuc rep: 0.00 0.00 one electron gradient: 0.01 0.01 overlap gradient: 0.00 0.00 two electron gradient: 1.79 2.13 grad: 1.79 2.13 integrate: 1.64 1.97 two-body: 0.02 0.03 contribution: 0.00 0.01 start thread: 0.00 0.00 stop thread: 0.00 0.00 setup: 0.02 0.02 vector: 3.47 4.08 density: 0.00 0.00 evals: 0.01 0.00 extrap: 0.01 0.01 fock: 3.30 3.92 accum: 0.00 0.00 init pmax: 0.00 0.00 integrate: 3.27 3.88 local data: 0.00 0.00 setup: 0.02 0.01 start thread: 0.00 0.00 stop thread: 0.00 0.00 sum: 0.00 0.00 symm: 0.01 0.01 input: 0.18 0.18 vector: 0.05 0.04 density: 0.01 0.00 evals: 0.01 0.00 extrap: 0.01 0.01 fock: 0.01 0.02 accum: 0.00 0.00 ao_gmat: 0.01 0.01 start thread: 0.01 0.00 stop thread: 0.00 0.00 init pmax: 0.00 0.00 local data: 0.00 0.00 setup: 0.00 0.01 sum: 0.00 0.00 symm: 0.00 0.01 End Time: Sat Apr 6 13:12:58 2002