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 14:02:37 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. Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-311gSS.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 = 1.91709 Minimum orthogonalization residual = 0.341238 docc = [ 3 0 1 1 ] nbasis = 7 CLSCF::init: total charge = 0 Projecting guess wavefunction into the present basis set SCF::compute: energy accuracy = 1.0000000e-06 integral intermediate storage = 31876 bytes integral cache = 7967676 bytes nuclear repulsion energy = 9.2104861547 565 integrals iter 1 energy = -74.6502873692 delta = 7.46840e-01 565 integrals iter 2 energy = -74.9396377448 delta = 2.26644e-01 565 integrals iter 3 energy = -74.9587707069 delta = 6.77230e-02 565 integrals iter 4 energy = -74.9598296477 delta = 1.97077e-02 565 integrals iter 5 energy = -74.9598805126 delta = 4.60729e-03 565 integrals iter 6 energy = -74.9598807963 delta = 3.15131e-04 565 integrals iter 7 energy = -74.9598807973 delta = 2.01451e-05 HOMO is 1 B2 = -0.387218 LUMO is 4 A1 = 0.598273 total scf energy = -74.9598807973 Projecting the guess density. The number of electrons in the guess density = 10 Using symmetric orthogonalization. n(SO): 14 2 9 5 Maximum orthogonalization residual = 4.47996 Minimum orthogonalization residual = 0.0185137 The number of electrons in the projected density = 9.99141 docc = [ 3 0 1 1 ] nbasis = 30 Molecular formula H2O MPQC options: matrixkit = filename = methods_clhf restart_file = methods_clhf.ckpt restart = yes 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 integral intermediate storage = 260598 bytes integral cache = 15731962 bytes nuclear repulsion energy = 9.2104861547 76145 integrals iter 1 energy = -75.7276575587 delta = 9.87174e-02 76172 integrals iter 2 energy = -76.0318682623 delta = 3.60528e-02 76171 integrals iter 3 energy = -76.0441318909 delta = 6.50469e-03 76172 integrals iter 4 energy = -76.0456955236 delta = 2.48502e-03 76171 integrals iter 5 energy = -76.0460183748 delta = 9.27005e-04 76171 integrals iter 6 energy = -76.0460720019 delta = 5.84309e-04 76172 integrals iter 7 energy = -76.0460723562 delta = 3.85365e-05 76172 integrals iter 8 energy = -76.0460723962 delta = 1.26316e-05 76171 integrals iter 9 energy = -76.0460723998 delta = 3.94928e-06 76172 integrals iter 10 energy = -76.0460723999 delta = 9.46720e-07 76171 integrals iter 11 energy = -76.0460723999 delta = 1.55578e-07 76172 integrals iter 12 energy = -76.0460723999 delta = 3.08652e-08 HOMO is 1 B2 = -0.497991 LUMO is 4 A1 = 0.151783 total scf energy = -76.0460723999 SCF::compute: gradient accuracy = 1.0000000e-06 Total Gradient: 1 O -0.0000000000 0.0000000000 0.0075629124 2 H 0.0183224837 -0.0000000000 -0.0037814562 3 H -0.0183224837 -0.0000000000 -0.0037814562 Value of the MolecularEnergy: -76.0460723999 Gradient of the MolecularEnergy: 1 -0.0000000000 2 0.0000000000 3 0.0075629124 4 0.0183224837 5 -0.0000000000 6 -0.0037814562 7 -0.0183224837 8 -0.0000000000 9 -0.0037814562 Function Parameters: value_accuracy = 9.036492e-09 (1.000000e-08) (computed) gradient_accuracy = 9.036492e-07 (1.000000e-06) (computed) hessian_accuracy = 0.000000e+00 (1.000000e-04) Molecule: Molecular formula: H2O molecule: ( symmetry = c2v unit = "angstrom" { n atoms geometry }={ 1 O [ 0.0000000000 0.0000000000 0.3700000000] 2 H [ 0.7800000000 0.0000000000 -0.1800000000] 3 H [ -0.7800000000 -0.0000000000 -0.1800000000] } ) Atomic Masses: 15.99491 1.00783 1.00783 GaussianBasisSet: nbasis = 30 nshell = 13 nprim = 24 name = "6-311G**" SCF Parameters: maxiter = 40 density_reset_frequency = 10 level_shift = 0.000000 CLSCF Parameters: charge = 0.0000000000 ndocc = 5 docc = [ 3 0 1 1 ] CPU Wall mpqc: 0.71 0.77 calc: 0.50 0.55 compute gradient: 0.23 0.24 nuc rep: 0.00 0.00 one electron gradient: 0.02 0.02 overlap gradient: 0.01 0.01 two electron gradient: 0.19 0.20 contribution: 0.08 0.10 start thread: 0.08 0.08 stop thread: 0.00 0.02 setup: 0.11 0.10 vector: 0.27 0.31 density: 0.01 0.00 evals: 0.01 0.01 extrap: 0.01 0.02 fock: 0.21 0.26 accum: 0.00 0.00 ao_gmat: 0.10 0.14 start thread: 0.10 0.13 stop thread: 0.00 0.02 init pmax: 0.00 0.00 local data: 0.00 0.00 setup: 0.05 0.05 sum: 0.00 0.00 symm: 0.05 0.06 input: 0.21 0.22 vector: 0.04 0.04 density: 0.00 0.00 evals: 0.00 0.00 extrap: 0.00 0.01 fock: 0.03 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: 0.02 0.01 End Time: Sat Apr 6 14:02:38 2002