MPQC: Massively Parallel Quantum Chemistry Version 2.3.0-alpha Machine: i686-pc-linux-gnu User: cljanss@n95 Start Time: Sun Jan 9 18:46:54 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. 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 Starting from core Hamiltonian guess Using symmetric orthogonalization. n(basis): 2 0 0 0 0 1 1 1 Maximum orthogonalization residual = 1.24278 Minimum orthogonalization residual = 0.757218 docc = [ 2 0 0 0 0 1 1 1 ] nbasis = 5 CLSCF::init: total charge = 0 Projecting guess wavefunction into the present basis set SCF::compute: energy accuracy = 1.0000000e-06 integral intermediate storage = 9867 bytes integral cache = 31989893 bytes nuclear repulsion energy = 0.0000000000 357 integrals iter 1 energy = -126.6045249968 delta = 1.19163e+00 357 integrals iter 2 energy = -126.6045249968 delta = 1.62158e-16 HOMO is 1 B1u = -0.543053 total scf energy = -126.6045249968 Projecting the guess density. The number of electrons in the guess density = 10 Using symmetric orthogonalization. n(basis): 14 5 5 5 2 8 8 8 Maximum orthogonalization residual = 3.09131 Minimum orthogonalization residual = 0.00334042 The number of electrons in the projected density = 9.99473 docc = [ 2 0 0 0 0 1 1 1 ] nbasis = 55 Molecular formula Ne MPQC options: matrixkit = filename = basis1_nescfccpvqzd2h restart_file = basis1_nescfccpvqzd2h.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 = 3410033 bytes integral cache = 28565327 bytes nuclear repulsion energy = 0.0000000000 339035 integrals iter 1 energy = -127.8301791288 delta = 6.96658e-02 339035 integrals iter 2 energy = -128.5390475850 delta = 2.10086e-02 339035 integrals iter 3 energy = -128.5432776378 delta = 2.05782e-03 339035 integrals iter 4 energy = -128.5434339964 delta = 5.49052e-04 339035 integrals iter 5 energy = -128.5434694113 delta = 9.40836e-05 339035 integrals iter 6 energy = -128.5434696561 delta = 1.61166e-05 339035 integrals iter 7 energy = -128.5434696591 delta = 1.72269e-06 339035 integrals iter 8 energy = -128.5434696591 delta = 9.82464e-08 HOMO is 1 B2u = -0.848959 LUMO is 2 B2u = 0.808904 total scf energy = -128.5434696591 SCF::compute: gradient accuracy = 1.0000000e-06 Total Gradient: 1 Ne 0.0000000000 0.0000000000 0.0000000000 Value of the MolecularEnergy: -128.5434696591 Gradient of the MolecularEnergy: 1 0.0000000000 2 0.0000000000 3 0.0000000000 Function Parameters: value_accuracy = 5.409458e-09 (1.000000e-08) (computed) gradient_accuracy = 5.409458e-07 (1.000000e-06) (computed) hessian_accuracy = 0.000000e+00 (1.000000e-04) Molecule: Molecular formula: Ne molecule: ( symmetry = d2h unit = "angstrom" { n atoms geometry }={ 1 Ne [ 0.0000000000 0.0000000000 0.0000000000] } ) Atomic Masses: 19.99244 GaussianBasisSet: nbasis = 55 nshell = 14 nprim = 24 name = "cc-pVQZ" Natural Population Analysis: n atom charge ne(S) ne(P) ne(D) ne(F) ne(G) 1 Ne -0.000000 4.000000 6.000000 0.000000 0.000000 0.000000 SCF Parameters: maxiter = 40 density_reset_frequency = 10 level_shift = 0.000000 CLSCF Parameters: charge = 0.0000000000 ndocc = 5 docc = [ 2 0 0 0 0 1 1 1 ] The following keywords in "basis1_nescfccpvqzd2h.in" were ignored: mpqc:mole:guess_wavefunction:multiplicity mpqc:mole:multiplicity mpqc:mole:coor mpqc:coor CPU Wall mpqc: 1.87 1.89 NAO: 0.11 0.12 calc: 1.51 1.51 compute gradient: 0.40 0.40 nuc rep: 0.00 0.00 one electron gradient: 0.05 0.05 overlap gradient: 0.04 0.05 two electron gradient: 0.31 0.30 contribution: 0.01 0.00 start thread: 0.00 0.00 stop thread: 0.00 0.00 setup: 0.30 0.30 vector: 1.11 1.11 density: 0.02 0.00 evals: 0.02 0.01 extrap: 0.01 0.01 fock: 1.01 1.04 accum: 0.00 0.00 ao_gmat: 0.35 0.33 start thread: 0.35 0.33 stop thread: 0.00 0.00 init pmax: 0.00 0.00 local data: 0.00 0.01 setup: 0.32 0.33 sum: 0.00 0.00 symm: 0.32 0.34 input: 0.25 0.27 vector: 0.01 0.01 density: 0.00 0.00 evals: 0.00 0.00 extrap: 0.00 0.00 fock: 0.01 0.00 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: 0.01 0.00 sum: 0.00 0.00 symm: 0.00 0.00 End Time: Sun Jan 9 18:46:56 2005