MPQC: Massively Parallel Quantum Chemistry Version 2.3.1-beta Machine: x86_64-unknown-linux-gnu User: mlleinin@pulsar Start Time: Tue Feb 21 01:13:52 2006 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/mlleinin/src/SC/mpqc-r2.3-branch/mpqc/lib/atominfo.kv. Reading file /home/mlleinin/src/SC/mpqc-r2.3-branch/mpqc/lib/basis/6-311gSS.kv. Reading file /home/mlleinin/src/SC/mpqc-r2.3-branch/mpqc/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 = 1.91709 Minimum orthogonalization residual = 0.341238 docc = [ 3 0 1 1 ] nbasis = 7 CLSCF::init: total charge = 0 Projecting guess wavefunction into the present basis set SCF::compute: energy accuracy = 1.0000000e-06 nuclear repulsion energy = 9.2104861547 integral intermediate storage = 16350 bytes integral cache = 7983202 bytes Beginning iterations. Basis is STO-3G. 565 integrals iter 1 energy = -74.6502873692 delta = 7.46840e-01 565 integrals iter 2 energy = -74.9396377448 delta = 2.26644e-01 565 integrals iter 3 energy = -74.9587707069 delta = 6.77230e-02 565 integrals iter 4 energy = -74.9598296477 delta = 1.97077e-02 565 integrals iter 5 energy = -74.9598805126 delta = 4.60729e-03 565 integrals iter 6 energy = -74.9598807963 delta = 3.15131e-04 565 integrals iter 7 energy = -74.9598807973 delta = 2.01451e-05 HOMO is 1 B2 = -0.387218 LUMO is 4 A1 = 0.598273 total scf energy = -74.9598807973 Projecting the guess density. The number of electrons in the guess density = 10 Using symmetric orthogonalization. n(basis): 14 2 9 5 Maximum orthogonalization residual = 4.47996 Minimum orthogonalization residual = 0.0185137 The number of electrons in the projected density = 9.99141 docc = [ 3 0 1 1 ] nbasis = 30 Molecular formula H2O MPQC options: matrixkit = filename = ./methods_clks_kmlyp restart_file = ./methods_clks_kmlyp.ckpt restart = yes 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 nuclear repulsion energy = 9.2104861547 integral intermediate storage = 131227 bytes integral cache = 15861333 bytes Beginning iterations. Basis is 6-311G**. 76145 integrals Total integration points = 4009 Integrated electron density error = -0.000247973530 iter 1 energy = -75.9623159954 delta = 9.87174e-02 76172 integrals Total integration points = 11317 Integrated electron density error = -0.000010405404 iter 2 energy = -76.2960938075 delta = 4.05896e-02 76171 integrals Total integration points = 11317 Integrated electron density error = -0.000010465398 iter 3 energy = -76.3023581448 delta = 6.65304e-03 76172 integrals Total integration points = 24503 Integrated electron density error = -0.000006139378 iter 4 energy = -76.3043026628 delta = 2.71135e-03 76171 integrals Total integration points = 24503 Integrated electron density error = -0.000006158617 iter 5 energy = -76.3045197799 delta = 7.81358e-04 76172 integrals Total integration points = 46071 Integrated electron density error = 0.000000584161 iter 6 energy = -76.3045287464 delta = 2.29369e-04 76171 integrals Total integration points = 46071 Integrated electron density error = 0.000000584116 iter 7 energy = -76.3045289135 delta = 2.90665e-05 76172 integrals Total integration points = 46071 Integrated electron density error = 0.000000584099 iter 8 energy = -76.3045289193 delta = 5.45199e-06 76171 integrals Total integration points = 46071 Integrated electron density error = 0.000000584102 iter 9 energy = -76.3045289194 delta = 7.80845e-07 76172 integrals Total integration points = 46071 Integrated electron density error = 0.000000584104 iter 10 energy = -76.3045289194 delta = 1.17152e-07 76172 integrals Total integration points = 46071 Integrated electron density error = 0.000000584104 iter 11 energy = -76.3045289194 delta = 1.03810e-08 HOMO is 1 B2 = -0.413927 LUMO is 4 A1 = 0.070951 total scf energy = -76.3045289194 SCF::compute: gradient accuracy = 1.0000000e-06 Total integration points = 46071 Integrated electron density error = 0.000000583884 Total Gradient: 1 O -0.0000000000 0.0000000000 0.0004580726 2 H 0.0125671877 0.0000000000 -0.0002290363 3 H -0.0125671877 -0.0000000000 -0.0002290363 Value of the MolecularEnergy: -76.3045289194 Gradient of the MolecularEnergy: 1 -0.0000000000 2 0.0000000000 3 0.0004580726 4 0.0125671877 5 0.0000000000 6 -0.0002290363 7 -0.0125671877 8 -0.0000000000 9 -0.0002290363 Closed Shell Kohn-Sham (CLKS) Parameters: Function Parameters: value_accuracy = 6.446697e-10 (1.000000e-08) (computed) gradient_accuracy = 6.446697e-08 (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 0.3700000000] 2 H [ 0.7800000000 0.0000000000 -0.1800000000] 3 H [ -0.7800000000 -0.0000000000 -0.1800000000] } ) Atomic Masses: 15.99491 1.00783 1.00783 Electronic basis: GaussianBasisSet: nbasis = 30 nshell = 13 nprim = 24 name = "6-311G**" SCF Parameters: maxiter = 100 density_reset_frequency = 10 level_shift = 0.000000 CLSCF Parameters: charge = 0.0000000000 ndocc = 5 docc = [ 3 0 1 1 ] Functional: Standard Density Functional: KMLYP Sum of Functionals: +0.5570000000000001 Hartree-Fock Exchange +0.4430000000000000 Object of type SlaterXFunctional +0.5520000000000000 Object of type VWN1LCFunctional +0.4480000000000000 Object of type LYPCFunctional Integrator: RadialAngularIntegrator: Pruned fine grid employed CPU Wall mpqc: 11.62 11.68 calc: 11.55 11.62 compute gradient: 6.24 6.27 nuc rep: 0.00 0.00 one electron gradient: 0.01 0.01 overlap gradient: 0.00 0.00 two electron gradient: 6.23 6.26 grad: 6.23 6.26 integrate: 6.10 6.14 two-body: 0.07 0.07 contribution: 0.05 0.05 start thread: 0.05 0.05 stop thread: 0.00 0.00 setup: 0.02 0.02 vector: 5.31 5.34 density: 0.00 0.00 evals: 0.00 0.00 extrap: 0.02 0.01 fock: 5.22 5.27 accum: 0.00 0.00 init pmax: 0.00 0.00 integrate: 5.09 5.13 local data: 0.00 0.00 setup: 0.01 0.01 start thread: 0.09 0.09 stop thread: 0.00 0.00 sum: 0.00 0.00 symm: 0.00 0.01 input: 0.07 0.07 vector: 0.01 0.01 density: 0.00 0.00 evals: 0.00 0.00 extrap: 0.01 0.00 fock: 0.00 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: 0.00 0.00 setup: 0.00 0.00 sum: 0.00 0.00 symm: 0.00 0.00 End Time: Tue Feb 21 01:14:03 2006