MPQC: Massively Parallel Quantum Chemistry Version 2.3.0-alpha Machine: i686-pc-linux-gnu User: cljanss@n65 Start Time: Sun Jan 9 18:50:40 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. 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): 4 0 2 1 Maximum orthogonalization residual = 1.9104 Minimum orthogonalization residual = 0.344888 docc = [ 3 0 1 1 ] nbasis = 7 Molecular formula H2O MPQC options: matrixkit = filename = ckpt_clkshfg96 restart_file = ckpt_clkshfg96.ckpt restart = no checkpoint = yes savestate = yes 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 = 15938 bytes integral cache = 15983614 bytes nuclear repulsion energy = 9.1571164826 565 integrals Total integration points = 4049 Integrated electron density error = 0.000227722444 iter 1 energy = -74.6474044625 delta = 7.47315e-01 565 integrals Total integration points = 4049 Integrated electron density error = 0.000091923155 iter 2 energy = -74.8170437094 delta = 4.74175e-01 565 integrals Total integration points = 4049 Integrated electron density error = 0.000139192182 iter 3 energy = -74.9352456426 delta = 2.07138e-01 565 integrals Total integration points = 11317 Integrated electron density error = 0.000020064366 iter 4 energy = -74.9421727230 delta = 3.72834e-02 565 integrals Total integration points = 24639 Integrated electron density error = -0.000000613151 iter 5 energy = -74.9421958021 delta = 1.98005e-03 565 integrals Total integration points = 46071 Integrated electron density error = 0.000001555441 iter 6 energy = -74.9421966106 delta = 7.62779e-05 565 integrals Total integration points = 46071 Integrated electron density error = 0.000001555434 iter 7 energy = -74.9421966106 delta = 7.78485e-07 565 integrals Total integration points = 46071 Integrated electron density error = 0.000001555434 iter 8 energy = -74.9421966106 delta = 1.36675e-07 HOMO is 1 B2 = -0.028266 LUMO is 4 A1 = 0.332203 total scf energy = -74.9421966106 SCF::compute: gradient accuracy = 1.0000000e-06 Total integration points = 46071 Integrated electron density error = 0.000001555602 Total Gradient: 1 O -0.0000000001 -0.0000000000 -0.1435144069 2 H -0.0546856896 0.0000000001 0.0717572034 3 H 0.0546856897 -0.0000000000 0.0717572035 Value of the MolecularEnergy: -74.9421966106 Gradient of the MolecularEnergy: 1 -0.0000000001 2 -0.0000000000 3 -0.1435144069 4 -0.0546856896 5 0.0000000001 6 0.0717572034 7 0.0546856897 8 -0.0000000000 9 0.0717572035 Closed Shell Kohn-Sham (CLKS) Parameters: Function Parameters: value_accuracy = 4.890946e-09 (1.000000e-08) (computed) gradient_accuracy = 4.890946e-07 (1.000000e-06) (computed) hessian_accuracy = 0.000000e+00 (1.000000e-04) Molecule: Molecular formula: H2O molecule: ( symmetry = c2v unit = "angstrom" { n atoms geometry }={ 1 O [ 0.0000000000 0.0000000000 0.3693729400] 2 H [ 0.7839759000 0.0000000000 -0.1846864700] 3 H [ -0.7839759000 -0.0000000000 -0.1846864700] } ) Atomic Masses: 15.99491 1.00783 1.00783 GaussianBasisSet: nbasis = 7 nshell = 4 nprim = 12 name = "STO-3G" SCF Parameters: maxiter = 40 density_reset_frequency = 10 level_shift = 0.000000 CLSCF Parameters: charge = 0.0000000000 ndocc = 5 docc = [ 3 0 1 1 ] Functional: Standard Density Functional: HFG96 Sum of Functionals: +1.0000000000000000 Object of type G96XFunctional Integrator: RadialAngularIntegrator: Pruned fine grid employed The following keywords in "ckpt_clkshfg96.in" were ignored: mpqc:mole:reference CPU Wall mpqc: 1.81 1.81 calc: 1.77 1.76 compute gradient: 0.81 0.81 nuc rep: 0.00 0.00 one electron gradient: 0.00 0.00 overlap gradient: 0.00 0.00 two electron gradient: 0.81 0.81 grad: 0.81 0.81 integrate: 0.74 0.73 two-body: 0.01 0.01 contribution: 0.00 0.00 start thread: 0.00 0.00 stop thread: 0.00 0.00 setup: 0.01 0.00 vector: 0.96 0.95 density: 0.00 0.00 evals: 0.00 0.00 extrap: 0.02 0.01 fock: 0.85 0.85 accum: 0.00 0.00 init pmax: 0.00 0.00 integrate: 0.83 0.83 local data: 0.00 0.00 setup: 0.00 0.00 start thread: 0.01 0.00 stop thread: 0.00 0.00 sum: 0.00 0.00 symm: 0.01 0.00 input: 0.04 0.04 End Time: Sun Jan 9 18:50:42 2005