MPQC: Massively Parallel Quantum Chemistry Version 2.1.0-alpha-gcc3 Machine: i686-pc-linux-gnu User: cljanss@aros.ca.sandia.gov Start Time: Sat Apr 6 17:55:00 2002 Using ProcMessageGrp for message passing (number of nodes = 1). Using PthreadThreadGrp for threading (number of threads = 2). Using ProcMemoryGrp for distributed shared memory. Total number of processors = 2 Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv. IntCoorGen: generated 8 coordinates. Forming optimization coordinates: SymmMolecularCoor::form_variable_coordinates() expected 6 coordinates found 2 variable coordinates found 0 constant coordinates Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/cc-pv5z.kv. Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv. CLSCF::init: total charge = 0 Starting from core Hamiltonian guess Using symmetric orthogonalization. n(SO): 8 4 Maximum orthogonalization residual = 2.07122 Minimum orthogonalization residual = 0.115954 docc = [ 5 2 ] nbasis = 12 CLSCF::init: total charge = 0 Projecting guess wavefunction into the present basis set SCF::compute: energy accuracy = 1.0000000e-06 integral intermediate storage = 52090 bytes integral cache = 31946662 bytes nuclear repulsion energy = 25.3653876497 4411 integrals iter 1 energy = -75.7984057530 delta = 4.47931e-01 4491 integrals iter 2 energy = -75.8545168491 delta = 5.31831e-02 4407 integrals iter 3 energy = -75.8559621390 delta = 1.02579e-02 4501 integrals iter 4 energy = -75.8559903503 delta = 1.56451e-03 4502 integrals iter 5 energy = -75.8559904608 delta = 9.04929e-05 4503 integrals iter 6 energy = -75.8559904689 delta = 3.78682e-06 HOMO is 2 B = -0.366169 LUMO is 3 B = 0.414674 total scf energy = -75.8559904689 Projecting the guess density. The number of electrons in the guess density = 14 Using symmetric orthogonalization. n(SO): 152 140 Maximum orthogonalization residual = 7.6408 Minimum orthogonalization residual = 6.19719e-06 The number of electrons in the projected density = 13.9973 docc = [ 5 2 ] nbasis = 292 Molecular formula C2H2 MPQC options: matrixkit = filename = symm2_c2h2scfccpv5zc2 restart_file = symm2_c2h2scfccpv5zc2.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 = 26985002 bytes integral cache = 4330550 bytes nuclear repulsion energy = 25.3653876497 844798808 integrals iter 1 energy = -76.6713545817 delta = 1.39548e-02 847100070 integrals iter 2 energy = -76.8468207887 delta = 7.09327e-03 868288591 integrals iter 3 energy = -76.8545207203 delta = 5.67427e-04 843295711 integrals iter 4 energy = -76.8554285178 delta = 1.46775e-04 836260294 integrals iter 5 energy = -76.8555617302 delta = 6.78478e-05 889273866 integrals iter 6 energy = -76.8555645732 delta = 8.73859e-06 850643243 integrals iter 7 energy = -76.8555649874 delta = 4.54110e-06 898346485 integrals iter 8 energy = -76.8555649900 delta = 3.86120e-07 845775056 integrals iter 9 energy = -76.8555649902 delta = 1.17934e-07 906242931 integrals iter 10 energy = -76.8555649902 delta = 1.45848e-08 HOMO is 2 B = -0.420763 LUMO is 6 A = 0.104172 total scf energy = -76.8555649902 SCF::compute: gradient accuracy = 1.0000000e-06 Total Gradient: 1 H 0.0000000000 0.0000000000 0.0131072036 2 C 0.0000000000 0.0000000000 -0.0622734480 3 C 0.0000000000 0.0000000000 0.0622734480 4 H 0.0000000000 0.0000000000 -0.0131072036 Value of the MolecularEnergy: -76.8555649902 Gradient of the MolecularEnergy: 1 -0.0478729884 2 -0.0216585812 Function Parameters: value_accuracy = 3.060433e-09 (1.000000e-08) (computed) gradient_accuracy = 3.060433e-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: C2H2 molecule: ( symmetry = c2 unit = "angstrom" { n atoms geometry }={ 1 H [ 0.0000000000 0.0000000000 1.6500000000] 2 C [ 0.0000000000 0.0000000000 0.5800000000] 3 C [ 0.0000000000 0.0000000000 -0.5800000000] 4 H [ 0.0000000000 0.0000000000 -1.6500000000] } ) Atomic Masses: 1.00783 12.00000 12.00000 1.00783 Bonds: STRE s1 1.07000 1 2 H-C STRE s2 1.16000 2 3 C-C STRE s3 1.07000 3 4 C-H Bends: LINIP b1 0.00000 1 2 3 H-C-C LINOP b2 0.00000 1 2 3 H-C-C LINIP b3 0.00000 2 3 4 C-C-H LINOP b4 0.00000 2 3 4 C-C-H Torsions: STOR st1 -0.00000 1 2 3 4 H-C-C-H SymmMolecularCoor Parameters: change_coordinates = no transform_hessian = yes max_kappa2 = 10.000000 GaussianBasisSet: nbasis = 292 nshell = 70 nprim = 100 name = "cc-pV5Z" Natural Population Analysis: n atom charge ne(S) ne(P) ne(D) ne(F) ne(G) ne(H) 1 H 0.226845 0.771231 0.001074 0.000586 0.000262 0.000002 2 C -0.226845 2.992184 3.221260 0.006072 0.006525 0.000360 0.000444 3 C -0.226845 2.992184 3.221260 0.006072 0.006525 0.000360 0.000444 4 H 0.226845 0.771231 0.001074 0.000586 0.000262 0.000002 SCF Parameters: maxiter = 40 density_reset_frequency = 10 level_shift = 0.000000 CLSCF Parameters: charge = 0.0000000000 ndocc = 7 docc = [ 5 2 ] The following keywords in "symm2_c2h2scfccpv5zc2.in" were ignored: mpqc:mole:guess_wavefunction:multiplicity mpqc:mole:multiplicity CPU Wall mpqc: 9964.41 10111.50 NAO: 4.69 4.69 calc: 9955.89 10102.96 compute gradient: 3595.94 3732.93 nuc rep: 0.00 0.00 one electron gradient: 14.47 14.49 overlap gradient: 2.66 2.66 two electron gradient: 3578.80 3715.78 contribution: 3487.76 3624.74 start thread: 3487.72 3493.42 stop thread: 0.00 131.28 setup: 91.04 91.04 vector: 6359.95 6370.02 density: 0.52 0.50 evals: 2.90 2.92 extrap: 2.07 2.06 fock: 6346.32 6356.40 accum: 0.00 0.00 ao_gmat: 6339.29 6349.36 start thread: 6339.27 6349.34 stop thread: 0.00 0.00 init pmax: 0.03 0.03 local data: 0.21 0.23 setup: 2.71 2.70 sum: 0.00 0.00 symm: 3.53 3.52 input: 3.83 3.84 vector: 0.05 0.06 density: 0.00 0.00 evals: 0.00 0.00 extrap: 0.00 0.00 fock: 0.04 0.04 accum: 0.00 0.00 ao_gmat: 0.02 0.02 start thread: 0.02 0.02 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 End Time: Sat Apr 6 20:43:31 2002