MPQC: Massively Parallel Quantum Chemistry Version 2.3.0-alpha Machine: i686-pc-linux-gnu User: cljanss@n78 Start Time: Sun Jan 9 18:46:33 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/cc-pvqz.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 = 115 Molecular formula CH2 MPQC options: matrixkit = filename = basis1_ch2scfccpvqzc2v restart_file = basis1_ch2scfccpvqzc2v.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 = 3507451 bytes integral cache = 28385829 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): 42 17 23 33 Maximum orthogonalization residual = 6.13347 Minimum orthogonalization residual = 0.00029546 The number of electrons in the projected density = 7.99788 nuclear repulsion energy = 6.0343091106 12589352 integrals iter 1 energy = -38.7894608949 delta = 2.77761e-02 12738288 integrals iter 2 energy = -38.8888213183 delta = 6.58780e-03 12668447 integrals iter 3 energy = -38.8942104787 delta = 1.37880e-03 12753441 integrals iter 4 energy = -38.8949571634 delta = 5.96805e-04 12681262 integrals iter 5 energy = -38.8950508576 delta = 2.27286e-04 12642680 integrals iter 6 energy = -38.8950591998 delta = 9.43227e-05 12756231 integrals iter 7 energy = -38.8950592934 delta = 1.08710e-05 12672989 integrals iter 8 energy = -38.8950593011 delta = 2.90618e-06 12756293 integrals iter 9 energy = -38.8950593012 delta = 2.07445e-07 12687356 integrals iter 10 energy = -38.8950593012 delta = 6.68174e-08 HOMO is 3 A1 = -0.396591 LUMO is 1 B1 = 0.042167 total scf energy = -38.8950593012 SCF::compute: gradient accuracy = 1.0000000e-06 Total Gradient: 1 C 0.0000000000 0.0000000000 -0.0134981887 2 H -0.0000000000 0.0048469295 0.0067490944 3 H -0.0000000000 -0.0048469295 0.0067490944 Value of the MolecularEnergy: -38.8950593012 Gradient of the MolecularEnergy: 1 0.0121147209 2 0.0016206010 Function Parameters: value_accuracy = 9.724285e-09 (1.000000e-08) (computed) gradient_accuracy = 9.724285e-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: 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 = 115 nshell = 34 nprim = 48 name = "cc-pVQZ" Natural Population Analysis: n atom charge ne(S) ne(P) ne(D) ne(F) ne(G) 1 C -0.091247 3.603429 2.471811 0.015691 0.000168 0.000147 2 H 0.045623 0.951339 0.002675 0.000293 0.000070 3 H 0.045623 0.951339 0.002675 0.000293 0.000070 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_ch2scfccpvqzc2v.in" were ignored: mpqc:mole:guess_wavefunction:multiplicity mpqc:mole:multiplicity CPU Wall mpqc: 40.28 40.31 NAO: 0.20 0.20 calc: 40.00 40.02 compute gradient: 11.57 11.57 nuc rep: 0.00 0.00 one electron gradient: 0.26 0.26 overlap gradient: 0.08 0.08 two electron gradient: 11.23 11.23 contribution: 10.55 10.55 start thread: 10.55 10.55 stop thread: 0.00 0.00 setup: 0.68 0.68 vector: 28.43 28.45 density: 0.00 0.01 evals: 0.05 0.03 extrap: 0.02 0.03 fock: 28.13 28.15 accum: 0.00 0.00 ao_gmat: 27.65 27.66 start thread: 27.65 27.64 stop thread: 0.00 0.00 init pmax: 0.00 0.00 local data: 0.04 0.04 setup: 0.18 0.18 sum: 0.00 0.00 symm: 0.22 0.22 vector: 0.02 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: 0.01 0.00 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: 0.01 0.00 sum: 0.00 0.00 symm: 0.00 0.00 input: 0.08 0.09 End Time: Sun Jan 9 18:47:14 2005