MPQC: Massively Parallel Quantum Chemistry Version 2.1.0-alpha-gcc3 Machine: i686-pc-linux-gnu User: cljanss@aros.ca.sandia.gov Start Time: Sun Apr 7 06:21:59 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 3 coordinates. Forming optimization coordinates: SymmMolecularCoor::form_variable_coordinates() expected 3 coordinates found 2 variable coordinates found 0 constant coordinates Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-311gSS.kv. Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv. USCF::init: total charge = 0 Starting from core Hamiltonian guess Using symmetric orthogonalization. n(SO): 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 iter 1 energy = -38.1820699187 delta = 5.64824e-01 iter 2 energy = -38.4003011385 delta = 1.24674e-01 iter 3 energy = -38.4180544451 delta = 4.28738e-02 iter 4 energy = -38.4207818964 delta = 1.77645e-02 iter 5 energy = -38.4210039537 delta = 4.15403e-03 iter 6 energy = -38.4210309242 delta = 1.17802e-03 iter 7 energy = -38.4210325834 delta = 2.78023e-04 iter 8 energy = -38.4210326590 delta = 6.34829e-05 iter 9 energy = -38.4210326633 delta = 1.34588e-05 iter 10 energy = -38.4210326648 delta = 5.94892e-06 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(SO): 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 = uscf_ch2upw916311gssc2v restart_file = uscf_ch2upw916311gssc2v.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 Initializing ShellExtent nshell = 13 ncell = 54760 ave nsh/cell = 1.85464 max nsh/cell = 13 nuclear repulsion energy = 6.0605491858 Total integration points = 4049 Integrated electron density error = -0.000032523730 iter 1 energy = -39.0366741711 delta = 7.15245e-02 Total integration points = 4049 Integrated electron density error = -0.000033049559 iter 2 energy = -39.1154755441 delta = 1.86232e-02 Total integration points = 11317 Integrated electron density error = -0.000001221967 iter 3 energy = -39.1193731657 delta = 3.73502e-03 Total integration points = 11317 Integrated electron density error = -0.000001370990 iter 4 energy = -39.1199166958 delta = 1.40010e-03 Total integration points = 24639 Integrated electron density error = -0.000000455282 iter 5 energy = -39.1200206944 delta = 4.43583e-04 Total integration points = 24639 Integrated electron density error = -0.000000459497 iter 6 energy = -39.1200382785 delta = 1.74643e-04 Total integration points = 46071 Integrated electron density error = 0.000000001053 iter 7 energy = -39.1200423664 delta = 6.48950e-05 Total integration points = 46071 Integrated electron density error = 0.000000000918 iter 8 energy = -39.1200429818 delta = 2.93610e-05 Total integration points = 46071 Integrated electron density error = 0.000000000956 iter 9 energy = -39.1200430767 delta = 1.12133e-05 Total integration points = 46071 Integrated electron density error = 0.000000001016 iter 10 energy = -39.1200430909 delta = 4.24464e-06 Total integration points = 46071 Integrated electron density error = 0.000000001037 iter 11 energy = -39.1200431902 delta = 1.87301e-06 Total integration points = 46071 Integrated electron density error = 0.000000001050 iter 12 energy = -39.1200431905 delta = 7.34312e-07 Total integration points = 46071 Integrated electron density error = 0.000000001046 iter 13 energy = -39.1200431905 delta = 2.76189e-07 Total integration points = 46071 Integrated electron density error = 0.000000001047 iter 14 energy = -39.1200431905 delta = 1.49034e-07 Total integration points = 46071 Integrated electron density error = 0.000000001047 iter 15 energy = -39.1200431905 delta = 5.06593e-08 Total integration points = 46071 Integrated electron density error = 0.000000001047 iter 16 energy = -39.1200431905 delta = 3.26699e-08 Total integration points = 46071 Integrated electron density error = 0.000000001047 iter 17 energy = -39.1200431905 delta = 1.25897e-08 exact = 2.000000 = 2.002110 total scf energy = -39.1200431905 SCF::compute: gradient accuracy = 1.0000000e-06 Initializing ShellExtent nshell = 13 ncell = 54760 ave nsh/cell = 1.85464 max nsh/cell = 13 Total integration points = 46071 Integrated electron density error = 0.000000001088 Total Gradient: 1 C 0.0000000002 -0.0000000022 -0.0509931228 2 H 0.0000000015 -0.0182329795 0.0254965595 3 H -0.0000000017 0.0182329817 0.0254965633 Value of the MolecularEnergy: -39.1200431905 Gradient of the MolecularEnergy: 1 0.0347464621 2 -0.0553222687 Unrestricted Kohn-Sham (UKS) Parameters: Function Parameters: value_accuracy = 6.300506e-09 (1.000000e-08) (computed) gradient_accuracy = 6.300506e-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: 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 Bonds: STRE s1 1.10402 1 2 C-H STRE s2 1.10402 1 3 C-H Bends: BEND b1 101.83746 2 1 3 H-C-H SymmMolecularCoor Parameters: change_coordinates = no transform_hessian = yes max_kappa2 = 10.000000 GaussianBasisSet: nbasis = 30 nshell = 13 nprim = 24 name = "6-311G**" Natural Population Analysis: n atom charge ne(S) ne(P) ne(D) 1 C -0.187806 3.318703 2.865036 0.004067 2 H 0.093903 0.905068 0.001029 3 H 0.093903 0.905068 0.001029 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: PW91 Sum of Functionals: +1.0000000000000000 Object of type PW91XFunctional +1.0000000000000000 Object of type PW91CFunctional Integrator: RadialAngularIntegrator: Pruned fine grid employed CPU Wall mpqc: 54.21 74.18 NAO: 0.03 0.03 calc: 53.88 73.85 compute gradient: 12.81 16.43 nuc rep: 0.00 0.00 one electron gradient: 0.03 0.03 overlap gradient: 0.01 0.01 two electron gradient: 12.77 16.39 grad: 12.77 16.39 integrate: 12.30 15.89 two-body: 0.19 0.22 vector: 41.07 57.42 density: 0.00 0.01 evals: 0.04 0.03 extrap: 0.03 0.05 fock: 40.67 57.02 integrate: 39.91 56.22 start thread: 0.16 0.20 stop thread: 0.00 0.01 input: 0.29 0.29 vector: 0.10 0.10 density: 0.00 0.01 evals: 0.01 0.01 extrap: 0.01 0.02 fock: 0.07 0.06 start thread: 0.00 0.00 stop thread: 0.00 0.00 End Time: Sun Apr 7 06:23:13 2002