MPQC: Massively Parallel Quantum Chemistry Version 2.3.1-beta Machine: x86_64-unknown-linux-gnu User: mlleinin@pulsar Start Time: Tue Feb 21 01:16:23 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. USCF::init: total charge = 0 Starting from core Hamiltonian guess Using symmetric orthogonalization. n(basis): 4 0 1 2 Maximum orthogonalization residual = 1.94235 Minimum orthogonalization residual = 0.275215 alpha = [ 3 0 1 1 ] beta = [ 2 0 0 1 ] USCF::init: total charge = 0 Projecting guess wavefunction into the present basis set SCF::compute: energy accuracy = 1.0000000e-06 nuclear repulsion energy = 6.0605491858 Beginning iterations. Basis is STO-3G. 565 integrals iter 1 energy = -38.1820699187 delta = 5.64824e-01 565 integrals iter 2 energy = -38.4003011385 delta = 1.24674e-01 565 integrals iter 3 energy = -38.4180544451 delta = 4.28738e-02 565 integrals iter 4 energy = -38.4207818964 delta = 1.77645e-02 565 integrals iter 5 energy = -38.4210039537 delta = 4.15403e-03 565 integrals iter 6 energy = -38.4210309242 delta = 1.17802e-03 565 integrals iter 7 energy = -38.4210325834 delta = 2.78023e-04 565 integrals iter 8 energy = -38.4210326590 delta = 6.34829e-05 565 integrals iter 9 energy = -38.4210326633 delta = 1.34588e-05 565 integrals iter 10 energy = -38.4210326648 delta = 5.94892e-06 565 integrals iter 11 energy = -38.4210326652 delta = 3.49557e-06 exact = 2.000000 = 2.004930 total scf energy = -38.4210326652 Projecting the guess density. The number of electrons in the guess density = 5 Using symmetric orthogonalization. n(basis): 14 2 5 9 Maximum orthogonalization residual = 4.53967 Minimum orthogonalization residual = 0.0225907 The number of electrons in the projected density = 4.99687 Projecting the guess density. The number of electrons in the guess density = 3 The number of electrons in the projected density = 2.99893 alpha = [ 3 0 1 1 ] beta = [ 2 0 0 1 ] Molecular formula CH2 MPQC options: matrixkit = filename = ./methods_uks_kmlyp restart_file = ./methods_uks_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 = 6.0605491858 Beginning iterations. Basis is 6-311G**. 76162 integrals Total integration points = 4009 Integrated electron density error = -0.000033937540 iter 1 energy = -38.9826739921 delta = 7.15245e-02 76156 integrals Total integration points = 4009 Integrated electron density error = -0.000038074819 iter 2 energy = -39.0542020363 delta = 1.50617e-02 76049 integrals Total integration points = 11317 Integrated electron density error = -0.000000742763 iter 3 energy = -39.0618733054 delta = 4.66881e-03 76062 integrals Total integration points = 11317 Integrated electron density error = -0.000000962933 iter 4 energy = -39.0633384465 delta = 1.97539e-03 76069 integrals Total integration points = 24503 Integrated electron density error = -0.000001131053 iter 5 energy = -39.0636154607 delta = 8.08895e-04 76055 integrals Total integration points = 24503 Integrated electron density error = -0.000001135975 iter 6 energy = -39.0636605763 delta = 2.96431e-04 76130 integrals Total integration points = 24503 Integrated electron density error = -0.000001140782 iter 7 energy = -39.0636702695 delta = 1.27734e-04 76117 integrals Total integration points = 46071 Integrated electron density error = -0.000000000112 iter 8 energy = -39.0636723814 delta = 4.11643e-05 76157 integrals Total integration points = 46071 Integrated electron density error = -0.000000000192 iter 9 energy = -39.0636726046 delta = 1.44101e-05 76152 integrals Total integration points = 46071 Integrated electron density error = -0.000000000150 iter 10 energy = -39.0636726392 delta = 5.14884e-06 76172 integrals Total integration points = 46071 Integrated electron density error = -0.000000000126 iter 11 energy = -39.0636725474 delta = 2.30942e-06 76121 integrals Total integration points = 46071 Integrated electron density error = -0.000000000112 iter 12 energy = -39.0636725479 delta = 6.53168e-07 76154 integrals Total integration points = 46071 Integrated electron density error = -0.000000000113 iter 13 energy = -39.0636725479 delta = 1.41954e-07 76162 integrals Total integration points = 46071 Integrated electron density error = -0.000000000113 iter 14 energy = -39.0636725479 delta = 7.18984e-08 76169 integrals Total integration points = 46071 Integrated electron density error = -0.000000000113 iter 15 energy = -39.0636725479 delta = 1.32738e-07 76170 integrals Total integration points = 46071 Integrated electron density error = -0.000000000113 iter 16 energy = -39.0636725479 delta = 8.76202e-08 76144 integrals Total integration points = 46071 Integrated electron density error = -0.000000000113 iter 17 energy = -39.0636725479 delta = 6.98295e-08 76144 integrals Total integration points = 46071 Integrated electron density error = -0.000000000113 iter 18 energy = -39.0636725479 delta = 3.81331e-08 76105 integrals Total integration points = 46071 Integrated electron density error = -0.000000000113 iter 19 energy = -39.0636725479 delta = 1.71963e-08 exact = 2.000000 = 2.002393 total scf energy = -39.0636725479 SCF::compute: gradient accuracy = 1.0000000e-06 Total integration points = 46071 Integrated electron density error = 0.000000000045 Total Gradient: 1 C 0.0000000000 0.0000000000 -0.0667981996 2 H -0.0000000000 -0.0115696019 0.0333990998 3 H -0.0000000000 0.0115696019 0.0333990998 Value of the MolecularEnergy: -39.0636725479 Gradient of the MolecularEnergy: 1 0.0000000000 2 0.0000000000 3 -0.0667981996 4 -0.0000000000 5 -0.0115696019 6 0.0333990998 7 -0.0000000000 8 0.0115696019 9 0.0333990998 Unrestricted Kohn-Sham (UKS) Parameters: Function Parameters: value_accuracy = 4.806767e-09 (1.000000e-08) (computed) gradient_accuracy = 4.806767e-07 (1.000000e-06) (computed) hessian_accuracy = 0.000000e+00 (1.000000e-04) Molecule: Molecular formula: CH2 molecule: ( symmetry = c2v unit = "angstrom" { n atoms geometry }={ 1 C [ 0.0000000000 0.0000000000 -0.1000000000] 2 H [ -0.0000000000 0.8570000000 0.5960000000] 3 H [ -0.0000000000 -0.8570000000 0.5960000000] } ) Atomic Masses: 12.00000 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 = 0.250000 UnrestrictedSCF Parameters: charge = 0.0000000000 nalpha = 5 nbeta = 3 alpha = [ 3 0 1 1 ] beta = [ 2 0 0 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: 21.29 21.49 calc: 21.21 21.41 compute gradient: 6.66 6.72 nuc rep: 0.00 0.00 one electron gradient: 0.01 0.01 overlap gradient: 0.00 0.00 two electron gradient: 6.64 6.71 grad: 6.64 6.71 integrate: 6.50 6.57 two-body: 0.07 0.07 vector: 14.55 14.68 density: 0.00 0.00 evals: 0.00 0.01 extrap: 0.03 0.02 fock: 14.44 14.57 integrate: 14.14 14.26 start thread: 0.15 0.15 stop thread: 0.00 0.00 input: 0.08 0.08 vector: 0.02 0.03 density: 0.00 0.00 evals: 0.01 0.00 extrap: 0.00 0.00 fock: 0.02 0.01 start thread: 0.00 0.00 stop thread: 0.00 0.00 End Time: Tue Feb 21 01:16:44 2006