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 14:09:51 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. 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 = methods_uks_xa restart_file = methods_uks_xa.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 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 = -38.4473195742 delta = 7.15245e-02 Total integration points = 4049 Integrated electron density error = -0.000034546170 iter 2 energy = -38.5340543291 delta = 1.95337e-02 Total integration points = 11317 Integrated electron density error = -0.000001042860 iter 3 energy = -38.5379932758 delta = 4.15324e-03 Total integration points = 11317 Integrated electron density error = -0.000001191705 iter 4 energy = -38.5384378265 delta = 1.32339e-03 Total integration points = 24639 Integrated electron density error = -0.000000382249 iter 5 energy = -38.5385185154 delta = 4.78495e-04 Total integration points = 24639 Integrated electron density error = -0.000000385593 iter 6 energy = -38.5385307662 delta = 1.47017e-04 Total integration points = 46071 Integrated electron density error = 0.000000001458 iter 7 energy = -38.5385337979 delta = 6.55276e-05 Total integration points = 46071 Integrated electron density error = 0.000000001326 iter 8 energy = -38.5385342642 delta = 2.55956e-05 Total integration points = 46071 Integrated electron density error = 0.000000001462 iter 9 energy = -38.5385343393 delta = 1.09765e-05 Total integration points = 46071 Integrated electron density error = 0.000000001497 iter 10 energy = -38.5385343501 delta = 4.31175e-06 Total integration points = 46071 Integrated electron density error = 0.000000001513 iter 11 energy = -38.5385344540 delta = 1.96814e-06 Total integration points = 46071 Integrated electron density error = 0.000000001526 iter 12 energy = -38.5385344542 delta = 6.88116e-07 Total integration points = 46071 Integrated electron density error = 0.000000001523 iter 13 energy = -38.5385344542 delta = 3.58261e-07 Total integration points = 46071 Integrated electron density error = 0.000000001523 iter 14 energy = -38.5385344543 delta = 1.21821e-07 Total integration points = 46071 Integrated electron density error = 0.000000001524 iter 15 energy = -38.5385344543 delta = 5.93447e-08 Total integration points = 46071 Integrated electron density error = 0.000000001524 iter 16 energy = -38.5385344543 delta = 1.09468e-08 exact = 2.000000 = 2.003092 total scf energy = -38.5385344543 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 = 0.000000001523 Total Gradient: 1 C 0.0000000000 -0.0000000000 -0.0423797690 2 H 0.0000000000 -0.0206512149 0.0211898845 3 H -0.0000000000 0.0206512149 0.0211898845 Value of the MolecularEnergy: -38.5385344543 Gradient of the MolecularEnergy: 1 0.0000000000 2 -0.0000000000 3 -0.0423797690 4 0.0000000000 5 -0.0206512149 6 0.0211898845 7 -0.0000000000 8 0.0206512149 9 0.0211898845 Unrestricted Kohn-Sham (UKS) Parameters: Function Parameters: value_accuracy = 4.244119e-09 (1.000000e-08) (computed) gradient_accuracy = 4.244119e-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 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: XalphaFunctional: alpha = 0.70000000 Integrator: RadialAngularIntegrator: Pruned fine grid employed CPU Wall mpqc: 11.90 12.87 calc: 11.61 12.58 compute gradient: 2.45 2.79 nuc rep: 0.00 0.00 one electron gradient: 0.03 0.03 overlap gradient: 0.01 0.01 two electron gradient: 2.41 2.75 grad: 2.41 2.75 integrate: 1.95 2.25 two-body: 0.18 0.21 vector: 9.16 9.78 density: 0.04 0.01 evals: 0.01 0.03 extrap: 0.05 0.05 fock: 8.76 9.39 integrate: 8.07 8.66 start thread: 0.16 0.17 stop thread: 0.00 0.02 input: 0.29 0.29 vector: 0.10 0.10 density: 0.00 0.01 evals: 0.02 0.01 extrap: 0.01 0.02 fock: 0.06 0.06 start thread: 0.00 0.00 stop thread: 0.00 0.00 End Time: Sat Apr 6 14:10:04 2002