MPQC: Massively Parallel Quantum Chemistry Version 2.3.0-alpha Machine: i686-pc-linux-gnu User: cljanss@n93 Start Time: Sun Jan 9 18:47:50 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 3 coordinates. Forming optimization coordinates: SymmMolecularCoor::form_variable_coordinates() expected 3 coordinates found 2 variable coordinates found 0 constant coordinates Reading file /home/cljanss/src/SC/lib/basis/pc-0-aug.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 3 2 Maximum orthogonalization residual = 1.85534 Minimum orthogonalization residual = 0.317269 docc = [ 5 0 2 2 ] nbasis = 11 CLSCF::init: total charge = 0 Projecting guess wavefunction into the present basis set SCF::compute: energy accuracy = 1.0000000e-06 integral intermediate storage = 20487 bytes integral cache = 31978457 bytes nuclear repulsion energy = 13.1448202884 2797 integrals iter 1 energy = -394.0807044144 delta = 7.53776e-01 2795 integrals iter 2 energy = -394.3040167919 delta = 1.64378e-01 2797 integrals iter 3 energy = -394.3098964833 delta = 2.85771e-02 2796 integrals iter 4 energy = -394.3101780191 delta = 7.47406e-03 2797 integrals iter 5 energy = -394.3101840977 delta = 8.97384e-04 2796 integrals iter 6 energy = -394.3101841923 delta = 1.51716e-04 2797 integrals iter 7 energy = -394.3101842184 delta = 3.01669e-06 HOMO is 2 B2 = -0.277644 LUMO is 3 B1 = 0.498034 total scf energy = -394.3101842184 Projecting the guess density. The number of electrons in the guess density = 18 Using symmetric orthogonalization. n(basis): 12 0 7 4 Maximum orthogonalization residual = 4.50378 Minimum orthogonalization residual = 0.020061 The number of electrons in the projected density = 17.9539 docc = [ 5 0 2 2 ] nbasis = 23 Molecular formula H2S MPQC options: matrixkit = filename = basis2_h2sscfpc0augc2v restart_file = basis2_h2sscfpc0augc2v.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 = 73640 bytes integral cache = 31921944 bytes nuclear repulsion energy = 13.1448202884 28110 integrals iter 1 energy = -398.0518467102 delta = 3.43892e-01 28407 integrals iter 2 energy = -398.4658370070 delta = 6.32400e-02 28211 integrals iter 3 energy = -398.4759029042 delta = 1.35074e-02 28428 integrals iter 4 energy = -398.4768236016 delta = 2.97771e-03 28321 integrals iter 5 energy = -398.4770204154 delta = 1.63275e-03 28220 integrals iter 6 energy = -398.4770326984 delta = 4.78933e-04 28428 integrals iter 7 energy = -398.4770329396 delta = 7.95121e-05 28428 integrals iter 8 energy = -398.4770329412 delta = 6.06569e-06 28168 integrals iter 9 energy = -398.4770329413 delta = 1.37810e-06 28428 integrals iter 10 energy = -398.4770329413 delta = 2.04497e-07 28283 integrals iter 11 energy = -398.4770329413 delta = 4.74114e-08 HOMO is 2 B2 = -0.397306 LUMO is 6 A1 = 0.035483 total scf energy = -398.4770329413 SCF::compute: gradient accuracy = 1.0000000e-06 Total Gradient: 1 S 0.0000000000 0.0000000000 -0.0267682832 2 H -0.0145702143 -0.0000000000 0.0133841416 3 H 0.0145702143 -0.0000000000 0.0133841416 Value of the MolecularEnergy: -398.4770329413 Gradient of the MolecularEnergy: 1 -0.0264023855 2 -0.0093144868 Function Parameters: value_accuracy = 7.254130e-09 (1.000000e-08) (computed) gradient_accuracy = 7.254130e-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: H2S molecule: ( symmetry = c2v unit = "angstrom" { n atoms geometry }={ 1 S [ 0.0000000000 0.0000000000 0.5802901601] 2 H [ 0.9900398836 0.0000000000 -0.2851450800] 3 H [ -0.9900398836 -0.0000000000 -0.2851450800] } ) Atomic Masses: 31.97207 1.00783 1.00783 Bonds: STRE s1 1.31497 1 2 S-H STRE s2 1.31497 1 3 S-H Bends: BEND b1 97.68387 2 1 3 H-S-H SymmMolecularCoor Parameters: change_coordinates = no transform_hessian = yes max_kappa2 = 10.000000 GaussianBasisSet: nbasis = 23 nshell = 15 nprim = 35 name = "pc-0-aug" Natural Population Analysis: n atom charge ne(S) ne(P) 1 S -0.324225 5.724559 10.599666 2 H 0.162112 0.837888 3 H 0.162112 0.837888 SCF Parameters: maxiter = 40 density_reset_frequency = 10 level_shift = 0.000000 CLSCF Parameters: charge = 0.0000000000 ndocc = 9 docc = [ 5 0 2 2 ] The following keywords in "basis2_h2sscfpc0augc2v.in" were ignored: mpqc:mole:guess_wavefunction:multiplicity mpqc:mole:multiplicity CPU Wall mpqc: 0.38 0.39 NAO: 0.02 0.02 calc: 0.27 0.28 compute gradient: 0.09 0.10 nuc rep: 0.00 0.00 one electron gradient: 0.01 0.01 overlap gradient: 0.00 0.00 two electron gradient: 0.08 0.08 contribution: 0.05 0.05 start thread: 0.05 0.05 stop thread: 0.00 0.00 setup: 0.03 0.03 vector: 0.18 0.18 density: 0.01 0.00 evals: 0.00 0.00 extrap: 0.01 0.01 fock: 0.16 0.15 accum: 0.00 0.00 ao_gmat: 0.13 0.11 start thread: 0.13 0.11 stop thread: 0.00 0.00 init pmax: 0.00 0.00 local data: 0.00 0.00 setup: 0.00 0.02 sum: 0.00 0.00 symm: 0.02 0.02 input: 0.09 0.10 vector: 0.03 0.03 density: 0.00 0.00 evals: 0.01 0.00 extrap: 0.01 0.00 fock: 0.00 0.02 accum: 0.00 0.00 ao_gmat: 0.00 0.01 start thread: 0.00 0.01 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: 0.00 0.01 End Time: Sun Jan 9 18:47:50 2005