MPQC: Massively Parallel Quantum Chemistry Version 2.3.0-alpha Machine: i686-pc-linux-gnu User: cljanss@n74 Start Time: Sun Jan 9 18:47:40 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/3-21PPgS.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 = 1.70692 Minimum orthogonalization residual = 0.34449 docc = [ 5 0 2 2 ] 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 = 7.1815214925 2662 integrals iter 1 energy = -455.0232590066 delta = 8.54197e-01 2645 integrals iter 2 energy = -455.1281983259 delta = 1.16645e-01 2662 integrals iter 3 energy = -455.1328904425 delta = 2.63318e-02 2661 integrals iter 4 energy = -455.1329545112 delta = 3.03869e-03 2662 integrals iter 5 energy = -455.1329555818 delta = 1.87396e-04 2662 integrals iter 6 energy = -455.1329555821 delta = 6.71550e-06 HOMO is 2 B2 = -0.424948 LUMO is 6 A1 = 0.419837 total scf energy = -455.1329555821 Projecting the guess density. The number of electrons in the guess density = 18 Using symmetric orthogonalization. n(basis): 15 1 5 5 Maximum orthogonalization residual = 4.84426 Minimum orthogonalization residual = 0.0132421 The number of electrons in the projected density = 17.9478 docc = [ 5 0 2 2 ] nbasis = 26 Molecular formula HCl MPQC options: matrixkit = filename = basis2_hclscf321ppgsc2v restart_file = basis2_hclscf321ppgsc2v.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 = 110565 bytes integral cache = 31883819 bytes nuclear repulsion energy = 7.1815214925 79335 integrals iter 1 energy = -457.7635086041 delta = 2.88749e-01 79335 integrals iter 2 energy = -457.9772969471 delta = 5.51926e-02 79291 integrals iter 3 energy = -457.9858016765 delta = 1.49175e-02 79335 integrals iter 4 energy = -457.9865544741 delta = 3.03125e-03 79291 integrals iter 5 energy = -457.9866188155 delta = 1.03871e-03 79335 integrals iter 6 energy = -457.9866222391 delta = 1.88051e-04 79285 integrals iter 7 energy = -457.9866224131 delta = 4.49614e-05 79335 integrals iter 8 energy = -457.9866224178 delta = 7.47841e-06 79286 integrals iter 9 energy = -457.9866224179 delta = 1.29056e-06 79335 integrals iter 10 energy = -457.9866224179 delta = 1.96839e-07 79292 integrals iter 11 energy = -457.9866224179 delta = 7.77093e-08 HOMO is 2 B2 = -0.479159 LUMO is 6 A1 = 0.039875 total scf energy = -457.9866224179 SCF::compute: gradient accuracy = 1.0000000e-06 Total Gradient: 1 H 0.0000000000 0.0000000000 -0.0114992490 2 Cl 0.0000000000 0.0000000000 0.0114992490 Value of the MolecularEnergy: -457.9866224179 Gradient of the MolecularEnergy: 1 -0.0114992490 Function Parameters: value_accuracy = 6.328878e-09 (1.000000e-08) (computed) gradient_accuracy = 6.328878e-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: HCl molecule: ( symmetry = c2v unit = "angstrom" { n atoms geometry }={ 1 H [ 0.0000000000 0.0000000000 0.6263305932] 2 Cl [ 0.0000000000 0.0000000000 -0.6263305932] } ) Atomic Masses: 1.00783 34.96885 Bonds: STRE s1 1.25266 1 2 H-Cl SymmMolecularCoor Parameters: change_coordinates = no transform_hessian = yes max_kappa2 = 10.000000 GaussianBasisSet: nbasis = 26 nshell = 9 nprim = 15 name = "3-21++G*" Natural Population Analysis: n atom charge ne(S) ne(P) ne(D) 1 H 0.251336 0.748664 2 Cl -0.251336 5.879938 11.356783 0.014616 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_hclscf321ppgsc2v.in" were ignored: mpqc:mole:guess_wavefunction:multiplicity mpqc:mole:multiplicity CPU Wall mpqc: 0.24 0.25 NAO: 0.02 0.01 calc: 0.14 0.14 compute gradient: 0.03 0.04 nuc rep: 0.00 0.00 one electron gradient: 0.01 0.00 overlap gradient: 0.00 0.00 two electron gradient: 0.02 0.03 contribution: 0.01 0.02 start thread: 0.01 0.02 stop thread: 0.00 0.00 setup: 0.01 0.01 vector: 0.11 0.11 density: 0.00 0.00 evals: 0.01 0.01 extrap: 0.00 0.01 fock: 0.10 0.08 accum: 0.00 0.00 ao_gmat: 0.06 0.04 start thread: 0.05 0.04 stop thread: 0.00 0.00 init pmax: 0.00 0.00 local data: 0.00 0.00 setup: 0.02 0.02 sum: 0.00 0.00 symm: 0.02 0.02 input: 0.08 0.10 vector: 0.03 0.02 density: 0.00 0.00 evals: 0.00 0.00 extrap: 0.00 0.00 fock: 0.03 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: 0.02 0.00 sum: 0.00 0.00 symm: 0.01 0.00 End Time: Sun Jan 9 18:47:40 2005