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 06:11:24 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/sto-3g.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 Using guess wavefunction as starting vector 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 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 ] Molecular formula CH2 MPQC options: matrixkit = filename = uscf_ch2ub3lypsto3gc2v restart_file = uscf_ch2ub3lypsto3gc2v.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 = 4 ncell = 26912 ave nsh/cell = 1.4074 max nsh/cell = 4 nuclear repulsion energy = 6.0605491858 Total integration points = 4049 Integrated electron density error = -0.000112699391 iter 1 energy = -38.6331726040 delta = 5.73855e-01 Total integration points = 11317 Integrated electron density error = -0.000001630483 iter 2 energy = -38.6350126582 delta = 9.56989e-03 Total integration points = 11317 Integrated electron density error = -0.000001655997 iter 3 energy = -38.6353470780 delta = 3.48790e-03 Total integration points = 11317 Integrated electron density error = -0.000001657012 iter 4 energy = -38.6354372531 delta = 1.69362e-03 Total integration points = 11317 Integrated electron density error = -0.000001657835 iter 5 energy = -38.6354645150 delta = 1.12121e-03 Total integration points = 24639 Integrated electron density error = -0.000000904302 iter 6 energy = -38.6354685951 delta = 3.17962e-04 Total integration points = 46071 Integrated electron density error = -0.000000056638 iter 7 energy = -38.6354689159 delta = 9.27380e-05 Total integration points = 46071 Integrated electron density error = -0.000000056611 iter 8 energy = -38.6354689255 delta = 2.56855e-05 Total integration points = 46071 Integrated electron density error = -0.000000056563 iter 9 energy = -38.6354689262 delta = 6.73530e-06 Total integration points = 46071 Integrated electron density error = -0.000000056555 iter 10 energy = -38.6354689263 delta = 1.67695e-06 Total integration points = 46071 Integrated electron density error = -0.000000056553 iter 11 energy = -38.6354689263 delta = 4.99758e-07 Total integration points = 46071 Integrated electron density error = -0.000000056552 iter 12 energy = -38.6354689263 delta = 1.81519e-07 Total integration points = 46071 Integrated electron density error = -0.000000056553 iter 13 energy = -38.6354689263 delta = 6.32092e-08 Total integration points = 46071 Integrated electron density error = -0.000000056553 iter 14 energy = -38.6354689263 delta = 1.76162e-08 exact = 2.000000 = 2.001235 total scf energy = -38.6354689263 SCF::compute: gradient accuracy = 1.0000000e-06 Initializing ShellExtent nshell = 4 ncell = 26912 ave nsh/cell = 1.4074 max nsh/cell = 4 Total integration points = 46071 Integrated electron density error = -0.000000056654 Total Gradient: 1 C -0.0000000000 -0.0000000000 -0.0488799171 2 H 0.0000000000 -0.0245335275 0.0244399586 3 H 0.0000000000 0.0245335276 0.0244399586 Value of the MolecularEnergy: -38.6354689263 Gradient of the MolecularEnergy: 1 0.0311864237 2 -0.0649307930 Unrestricted Kohn-Sham (UKS) Parameters: Function Parameters: value_accuracy = 4.418506e-09 (1.000000e-08) (computed) gradient_accuracy = 4.418506e-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 = 7 nshell = 4 nprim = 12 name = "STO-3G" Natural Population Analysis: n atom charge ne(S) ne(P) 1 C 0.048586 3.266140 2.685274 2 H -0.024293 1.024293 3 H -0.024293 1.024293 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: B3LYP Sum of Functionals: +0.8000000000000000 Object of type SlaterXFunctional +0.7200000000000000 Object of type Becke88XFunctional +0.1900000000000000 Object of type VWN1LCFunctional +0.8100000000000001 Object of type LYPCFunctional Integrator: RadialAngularIntegrator: Pruned fine grid employed CPU Wall mpqc: 7.59 9.50 NAO: 0.01 0.01 calc: 7.35 9.24 compute gradient: 1.59 1.97 nuc rep: 0.00 0.00 one electron gradient: 0.00 0.01 overlap gradient: 0.01 0.00 two electron gradient: 1.58 1.96 grad: 1.58 1.96 integrate: 1.40 1.78 two-body: 0.02 0.03 vector: 5.75 7.26 density: 0.00 0.01 evals: 0.01 0.01 extrap: 0.02 0.03 fock: 5.56 7.05 integrate: 5.41 6.91 start thread: 0.00 0.00 stop thread: 0.00 0.00 input: 0.23 0.25 vector: 0.09 0.11 density: 0.01 0.01 evals: 0.03 0.01 extrap: 0.00 0.02 fock: 0.05 0.06 start thread: 0.00 0.00 stop thread: 0.00 0.00 End Time: Sun Apr 7 06:11:34 2002