MPQC: Massively Parallel Quantum Chemistry Version 2.3.0-alpha Machine: i686-pc-linux-gnu User: cljanss@n68 Start Time: Sun Jan 9 18:46:15 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/3-21gS.kv. Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv. CLSCF::init: total charge = 0 docc = [ 3 0 0 1 ] nbasis = 7 CLSCF::init: total charge = 0 docc = [ 3 0 0 1 ] nbasis = 13 Molecular formula CH2 MPQC options: matrixkit = filename = basis1_ch2scf321gsc2v restart_file = basis1_ch2scf321gsc2v.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 = 15980 bytes integral cache = 31982564 bytes Projecting guess wavefunction into the present basis set SCF::compute: energy accuracy = 1.0000000e-06 integral intermediate storage = 15938 bytes integral cache = 31983614 bytes Starting from core Hamiltonian guess Using symmetric orthogonalization. n(basis): 4 0 1 2 Maximum orthogonalization residual = 1.93747 Minimum orthogonalization residual = 0.278081 nuclear repulsion energy = 6.0343091106 565 integrals iter 1 energy = -38.1977830172 delta = 6.27826e-01 565 integrals iter 2 energy = -38.3633963150 delta = 1.95266e-01 565 integrals iter 3 energy = -38.3714867545 delta = 5.20886e-02 565 integrals iter 4 energy = -38.3719907171 delta = 1.64021e-02 565 integrals iter 5 energy = -38.3720025645 delta = 2.47037e-03 565 integrals iter 6 energy = -38.3720027017 delta = 2.35177e-04 565 integrals iter 7 energy = -38.3720027017 delta = 2.15801e-06 HOMO is 3 A1 = -0.315665 LUMO is 1 B1 = 0.224669 total scf energy = -38.3720027017 Projecting the guess density. The number of electrons in the guess density = 8 Using symmetric orthogonalization. n(basis): 7 0 2 4 Maximum orthogonalization residual = 3.26552 Minimum orthogonalization residual = 0.0501401 The number of electrons in the projected density = 7.98467 nuclear repulsion energy = 6.0343091106 3994 integrals iter 1 energy = -38.5843658489 delta = 2.75433e-01 3994 integrals iter 2 energy = -38.6475379115 delta = 5.68414e-02 3993 integrals iter 3 energy = -38.6512472914 delta = 8.54481e-03 3994 integrals iter 4 energy = -38.6515693002 delta = 3.65958e-03 3992 integrals iter 5 energy = -38.6515911158 delta = 1.09100e-03 3994 integrals iter 6 energy = -38.6515913897 delta = 1.18160e-04 3993 integrals iter 7 energy = -38.6515914039 delta = 3.57903e-05 3992 integrals iter 8 energy = -38.6515914056 delta = 2.13911e-05 3994 integrals iter 9 energy = -38.6515914059 delta = 1.41401e-06 3992 integrals iter 10 energy = -38.6515914059 delta = 1.65824e-07 3994 integrals iter 11 energy = -38.6515914059 delta = 1.25399e-08 HOMO is 3 A1 = -0.380250 LUMO is 1 B1 = 0.074756 total scf energy = -38.6515914059 SCF::compute: gradient accuracy = 1.0000000e-06 Total Gradient: 1 C 0.0000000000 0.0000000000 -0.0097945622 2 H -0.0000000000 -0.0008495285 0.0048972811 3 H -0.0000000000 0.0008495285 0.0048972811 Value of the MolecularEnergy: -38.6515914059 Gradient of the MolecularEnergy: 1 0.0074677466 2 -0.0062099015 Function Parameters: value_accuracy = 8.121021e-10 (1.000000e-08) (computed) gradient_accuracy = 8.121021e-08 (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: CH2 molecule: ( symmetry = c2v unit = "angstrom" { n atoms geometry }={ 1 C [ 0.0000000000 0.0000000000 -0.1000000000] 2 H [ -0.0000000000 0.8600000000 0.6000000000] 3 H [ -0.0000000000 -0.8600000000 0.6000000000] } ) Atomic Masses: 12.00000 1.00783 1.00783 Bonds: STRE s1 1.10887 1 2 C-H STRE s2 1.10887 1 3 C-H Bends: BEND b1 101.71203 2 1 3 H-C-H SymmMolecularCoor Parameters: change_coordinates = no transform_hessian = yes max_kappa2 = 10.000000 GaussianBasisSet: nbasis = 13 nshell = 7 nprim = 12 name = "3-21G*" Natural Population Analysis: n atom charge ne(S) ne(P) 1 C -0.133338 3.610287 2.523051 2 H 0.066669 0.933331 3 H 0.066669 0.933331 SCF Parameters: maxiter = 40 density_reset_frequency = 10 level_shift = 0.000000 CLSCF Parameters: charge = 0.0000000000 ndocc = 4 docc = [ 3 0 0 1 ] The following keywords in "basis1_ch2scf321gsc2v.in" were ignored: mpqc:mole:guess_wavefunction:multiplicity mpqc:mole:multiplicity CPU Wall mpqc: 0.13 0.17 NAO: 0.00 0.01 calc: 0.09 0.09 compute gradient: 0.01 0.01 nuc rep: 0.00 0.00 one electron gradient: 0.00 0.00 overlap gradient: 0.01 0.00 two electron gradient: 0.00 0.01 contribution: 0.00 0.00 start thread: 0.00 0.00 stop thread: 0.00 0.00 setup: 0.00 0.00 vector: 0.07 0.08 density: 0.00 0.00 evals: 0.00 0.00 extrap: 0.01 0.01 fock: 0.03 0.03 accum: 0.00 0.00 ao_gmat: 0.01 0.01 start thread: 0.01 0.01 stop thread: 0.00 0.00 init pmax: 0.00 0.00 local data: 0.00 0.00 setup: 0.01 0.01 sum: 0.00 0.00 symm: 0.01 0.01 vector: 0.03 0.02 density: 0.00 0.00 evals: 0.00 0.00 extrap: 0.00 0.00 fock: 0.02 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: 0.01 0.00 setup: 0.00 0.00 sum: 0.00 0.00 symm: 0.01 0.00 input: 0.04 0.08 End Time: Sun Jan 9 18:46:15 2005