MPQC: Massively Parallel Quantum Chemistry Version 2.3.0-alpha Machine: i686-pc-linux-gnu User: cljanss@n94 Start Time: Sun Jan 9 18:47:39 2005 Using ProcMessageGrp for message passing (number of nodes = 1). Using PthreadThreadGrp for threading (number of threads = 1). Using ProcMemoryGrp for distributed shared memory. Total number of processors = 1 Using IntegralV3 by default for molecular integrals evaluation Reading file /home/cljanss/src/SC/lib/atominfo.kv. IntCoorGen: generated 1 coordinates. Forming optimization coordinates: SymmMolecularCoor::form_variable_coordinates() expected 0 coordinates found 1 variable coordinates found 0 constant coordinates Reading file /home/cljanss/src/SC/lib/basis/aug-cc-pvdz.kv. Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv. CLSCF::init: total charge = 0 Starting from core Hamiltonian guess Using symmetric orthogonalization. n(basis): 6 0 2 2 Maximum orthogonalization residual = 1.6345 Minimum orthogonalization residual = 0.420528 docc = [ 5 0 1 1 ] nbasis = 10 CLSCF::init: total charge = 0 Projecting guess wavefunction into the present basis set SCF::compute: energy accuracy = 1.0000000e-06 integral intermediate storage = 15938 bytes integral cache = 31983182 bytes nuclear repulsion energy = 4.1692752952 2662 integrals iter 1 energy = -239.2358205773 delta = 7.21225e-01 2657 integrals iter 2 energy = -239.4917286154 delta = 1.77776e-01 2662 integrals iter 3 energy = -239.4957148813 delta = 2.36302e-02 2662 integrals iter 4 energy = -239.4957563010 delta = 2.34027e-03 2653 integrals iter 5 energy = -239.4957570653 delta = 2.54080e-04 2662 integrals iter 6 energy = -239.4957568385 delta = 2.26459e-05 HOMO is 5 A1 = -0.133109 LUMO is 2 B1 = 0.366404 total scf energy = -239.4957568385 Projecting the guess density. The number of electrons in the guess density = 14 Using symmetric orthogonalization. n(basis): 18 2 8 8 Maximum orthogonalization residual = 4.19534 Minimum orthogonalization residual = 0.00382449 The number of electrons in the projected density = 13.9568 docc = [ 5 0 1 1 ] nbasis = 36 Molecular formula HAl MPQC options: matrixkit = filename = basis2_alhscfaugccpvdzc2v restart_file = basis2_alhscfaugccpvdzc2v.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 integral intermediate storage = 239419 bytes integral cache = 31749925 bytes nuclear repulsion energy = 4.1692752952 261610 integrals iter 1 energy = -242.2711570387 delta = 1.97834e-01 261691 integrals iter 2 energy = -242.4455013947 delta = 6.92468e-02 261691 integrals iter 3 energy = -242.4538206870 delta = 1.15716e-02 261691 integrals iter 4 energy = -242.4543148611 delta = 2.37296e-03 261691 integrals iter 5 energy = -242.4543614322 delta = 9.03398e-04 261691 integrals iter 6 energy = -242.4543635372 delta = 1.92607e-04 261691 integrals iter 7 energy = -242.4543635992 delta = 2.99774e-05 261691 integrals iter 8 energy = -242.4543636002 delta = 3.55308e-06 261691 integrals iter 9 energy = -242.4543636002 delta = 4.05735e-07 261691 integrals iter 10 energy = -242.4543636002 delta = 9.91424e-08 HOMO is 5 A1 = -0.287982 LUMO is 2 B1 = 0.013296 total scf energy = -242.4543636002 SCF::compute: gradient accuracy = 1.0000000e-06 Total Gradient: 1 Al 0.0000000000 0.0000000000 0.0019188893 2 H 0.0000000000 0.0000000000 -0.0019188893 Value of the MolecularEnergy: -242.4543636002 Gradient of the MolecularEnergy: 1 -0.0019188893 Function Parameters: value_accuracy = 7.672392e-09 (1.000000e-08) (computed) gradient_accuracy = 7.672392e-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: HAl molecule: ( symmetry = c2v unit = "angstrom" { n atoms geometry }={ 1 Al [ 0.0000000000 0.0000000000 0.0000000000] 2 H [ 0.0000000000 0.0000000000 1.6500000000] } ) Atomic Masses: 26.98154 1.00783 Bonds: STRE s1 1.65000 1 2 Al-H SymmMolecularCoor Parameters: change_coordinates = no transform_hessian = yes max_kappa2 = 10.000000 GaussianBasisSet: nbasis = 36 nshell = 13 nprim = 31 name = "aug-cc-pVDZ" Natural Population Analysis: n atom charge ne(S) ne(P) ne(D) 1 Al 0.654045 5.854554 6.482731 0.008671 2 H -0.654045 1.644633 0.009412 SCF Parameters: maxiter = 40 density_reset_frequency = 10 level_shift = 0.000000 CLSCF Parameters: charge = 0.0000000000 ndocc = 7 docc = [ 5 0 1 1 ] The following keywords in "basis2_alhscfaugccpvdzc2v.in" were ignored: mpqc:mole:guess_wavefunction:multiplicity mpqc:mole:multiplicity CPU Wall mpqc: 2.56 2.59 NAO: 0.02 0.02 calc: 2.42 2.43 compute gradient: 0.72 0.72 nuc rep: 0.00 0.00 one electron gradient: 0.02 0.02 overlap gradient: 0.01 0.01 two electron gradient: 0.69 0.69 contribution: 0.24 0.24 start thread: 0.24 0.23 stop thread: 0.00 0.00 setup: 0.45 0.46 vector: 1.70 1.71 density: 0.00 0.00 evals: 0.00 0.01 extrap: 0.02 0.01 fock: 1.61 1.61 accum: 0.00 0.00 ao_gmat: 1.56 1.56 start thread: 1.56 1.55 stop thread: 0.00 0.00 init pmax: 0.00 0.00 local data: 0.00 0.00 setup: 0.03 0.02 sum: 0.00 0.00 symm: 0.02 0.03 input: 0.12 0.13 vector: 0.02 0.02 density: 0.01 0.00 evals: 0.00 0.00 extrap: 0.00 0.00 fock: 0.01 0.01 accum: 0.00 0.00 ao_gmat: 0.00 0.00 start thread: 0.00 0.00 stop thread: 0.00 0.00 init pmax: 0.00 0.00 local data: 0.00 0.00 setup: 0.00 0.00 sum: 0.00 0.00 symm: 0.01 0.00 End Time: Sun Jan 9 18:47:42 2005