MPQC: Massively Parallel Quantum Chemistry Version 2.1.0-alpha-gcc3 Machine: i686-pc-linux-gnu User: cljanss@aros.ca.sandia.gov Start Time: Sat Apr 6 13:46:46 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. HSOSSCF::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 docc = [ 2 0 0 1 ] socc = [ 1 0 1 0 ] HSOSSCF::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 = -38.4083575544 delta = 1.45984e-01 iter 3 energy = -38.4168336215 delta = 3.56591e-02 iter 4 energy = -38.4175716540 delta = 1.01929e-02 iter 5 energy = -38.4176486511 delta = 4.37691e-03 iter 6 energy = -38.4176552372 delta = 6.66000e-04 iter 7 energy = -38.4176560606 delta = 2.30956e-04 iter 8 energy = -38.4176560751 delta = 4.38489e-05 iter 9 energy = -38.4176560764 delta = 1.13693e-05 iter 10 energy = -38.4176560765 delta = 3.21030e-06 HOMO is 1 B1 = 0.003112 LUMO is 2 B2 = 0.704260 total scf energy = -38.4176560765 Projecting the guess density. The number of electrons in the guess density = 8 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 = 7.9958 docc = [ 2 0 0 1 ] socc = [ 1 0 1 0 ] Molecular formula CH2 MPQC options: matrixkit = filename = hsosscf_ch2hsosxalpha6311gssc2v restart_file = hsosscf_ch2hsosxalpha6311gssc2v.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 = -0.000034618336 iter 1 energy = -38.4442948092 delta = 7.18094e-02 Total integration points = 11317 Integrated electron density error = -0.000001384845 iter 2 energy = -38.5321648037 delta = 2.16016e-02 Total integration points = 11317 Integrated electron density error = -0.000001150121 iter 3 energy = -38.5348459185 delta = 4.45311e-03 Total integration points = 24639 Integrated electron density error = -0.000000380965 iter 4 energy = -38.5355400321 delta = 1.67345e-03 Total integration points = 24639 Integrated electron density error = -0.000000388783 iter 5 energy = -38.5355698176 delta = 3.82556e-04 Total integration points = 46071 Integrated electron density error = 0.000000001367 iter 6 energy = -38.5355720309 delta = 9.95508e-05 Total integration points = 46071 Integrated electron density error = 0.000000001324 iter 7 energy = -38.5355723068 delta = 3.09441e-05 Total integration points = 46071 Integrated electron density error = 0.000000001311 iter 8 energy = -38.5355723431 delta = 1.11996e-05 Total integration points = 46071 Integrated electron density error = 0.000000001372 iter 9 energy = -38.5355723451 delta = 2.81821e-06 Total integration points = 46071 Integrated electron density error = 0.000000001371 iter 10 energy = -38.5355723452 delta = 8.05739e-07 Total integration points = 46071 Integrated electron density error = 0.000000001370 iter 11 energy = -38.5355723452 delta = 2.41592e-07 Total integration points = 46071 Integrated electron density error = 0.000000001370 iter 12 energy = -38.5355723452 delta = 6.98151e-08 Total integration points = 46071 Integrated electron density error = 0.000000001370 iter 13 energy = -38.5355723452 delta = 2.21229e-08 HOMO is 1 B1 = -0.114225 LUMO is 4 A1 = 0.071983 total scf energy = -38.5355723452 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 = 0.000000001575 Total Gradient: 1 C 0.0000000000 -0.0000000000 -0.0434086219 2 H 0.0000000000 -0.0203595117 0.0217043110 3 H -0.0000000000 0.0203595117 0.0217043110 Value of the MolecularEnergy: -38.5355723452 Gradient of the MolecularEnergy: 1 0.0281246512 2 -0.0552545312 Restricted Open Shell Kohn-Sham (HSOSKS) Parameters: Function Parameters: value_accuracy = 7.126389e-09 (1.000000e-08) (computed) gradient_accuracy = 7.126389e-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 -0.207418 3.303228 2.900338 0.003852 2 H 0.103709 0.895360 0.000931 3 H 0.103709 0.895360 0.000931 SCF Parameters: maxiter = 100 density_reset_frequency = 10 level_shift = 0.250000 HSOSSCF Parameters: charge = 0.0000000000 ndocc = 3 nsocc = 2 docc = [ 2 0 0 1 ] socc = [ 1 0 1 0 ] Functional: Standard Density Functional: XALPHA Sum of Functionals: +1.0000000000000000 XalphaFunctional: alpha = 0.70000000 Integrator: RadialAngularIntegrator: Pruned fine grid employed CPU Wall mpqc: 10.46 11.29 NAO: 0.03 0.03 calc: 10.18 10.99 compute gradient: 2.49 2.79 nuc rep: 0.00 0.00 one electron gradient: 0.03 0.03 overlap gradient: 0.01 0.01 two electron gradient: 2.45 2.75 grad: 2.45 2.75 integrate: 1.99 2.26 two-body: 0.18 0.21 vector: 7.69 8.20 density: 0.02 0.01 evals: 0.03 0.02 extrap: 0.02 0.04 fock: 7.32 7.84 integrate: 6.73 7.23 start thread: 0.14 0.14 stop thread: 0.00 0.01 input: 0.25 0.27 vector: 0.07 0.09 density: 0.00 0.00 evals: 0.00 0.01 extrap: 0.01 0.01 fock: 0.05 0.05 start thread: 0.00 0.00 stop thread: 0.00 0.00 End Time: Sat Apr 6 13:46:57 2002