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 14:06:53 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_b3lyp restart_file = methods_uks_b3lyp.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 = -39.0342825082 delta = 7.15245e-02 Total integration points = 4049 Integrated electron density error = -0.000033254736 iter 2 energy = -39.1116872526 delta = 1.74804e-02 Total integration points = 11317 Integrated electron density error = -0.000001143189 iter 3 energy = -39.1172769176 delta = 4.27224e-03 Total integration points = 11317 Integrated electron density error = -0.000001326305 iter 4 energy = -39.1180736912 delta = 1.53180e-03 Total integration points = 24639 Integrated electron density error = -0.000000462955 iter 5 energy = -39.1182333849 delta = 5.51401e-04 Total integration points = 24639 Integrated electron density error = -0.000000469189 iter 6 energy = -39.1182665298 delta = 2.33806e-04 Total integration points = 46071 Integrated electron density error = 0.000000000939 iter 7 energy = -39.1182714475 delta = 8.45940e-05 Total integration points = 46071 Integrated electron density error = 0.000000000933 iter 8 energy = -39.1182724313 delta = 3.56077e-05 Total integration points = 46071 Integrated electron density error = 0.000000000964 iter 9 energy = -39.1182725641 delta = 1.27330e-05 Total integration points = 46071 Integrated electron density error = 0.000000001007 iter 10 energy = -39.1182725809 delta = 4.63048e-06 Total integration points = 46071 Integrated electron density error = 0.000000001029 iter 11 energy = -39.1182727299 delta = 1.70753e-06 Total integration points = 46071 Integrated electron density error = 0.000000001040 iter 12 energy = -39.1182727301 delta = 5.37339e-07 Total integration points = 46071 Integrated electron density error = 0.000000001037 iter 13 energy = -39.1182727301 delta = 1.50194e-07 Total integration points = 46071 Integrated electron density error = 0.000000001037 iter 14 energy = -39.1182727301 delta = 5.43267e-08 Total integration points = 46071 Integrated electron density error = 0.000000001037 iter 15 energy = -39.1182727301 delta = 6.15921e-08 Total integration points = 46071 Integrated electron density error = 0.000000001037 iter 16 energy = -39.1182727301 delta = 5.82489e-08 Total integration points = 46071 Integrated electron density error = 0.000000001037 iter 17 energy = -39.1182727301 delta = 1.37023e-08 exact = 2.000000 = 2.002032 total scf energy = -39.1182727301 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 = 0.000000001072 Total Gradient: 1 C 0.0000000000 -0.0000000000 -0.0570502382 2 H -0.0000000000 -0.0163523387 0.0285251191 3 H -0.0000000000 0.0163523387 0.0285251191 Value of the MolecularEnergy: -39.1182727301 Gradient of the MolecularEnergy: 1 0.0000000000 2 -0.0000000000 3 -0.0570502382 4 -0.0000000000 5 -0.0163523387 6 0.0285251191 7 -0.0000000000 8 0.0163523387 9 0.0285251191 Unrestricted Kohn-Sham (UKS) Parameters: Function Parameters: value_accuracy = 7.354270e-09 (1.000000e-08) (computed) gradient_accuracy = 7.354270e-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: Sum of Functionals: +0.8000000000000000 Object of type SlaterXFunctional +0.7200000000000000 Object of type Becke88XFunctional +0.1900000000000000 Object of type VWN3LCFunctional +0.8100000000000001 Object of type LYPCFunctional Integrator: RadialAngularIntegrator: Pruned fine grid employed CPU Wall mpqc: 43.17 59.97 calc: 42.87 59.68 compute gradient: 12.06 14.79 nuc rep: 0.00 0.00 one electron gradient: 0.04 0.03 overlap gradient: 0.01 0.01 two electron gradient: 12.01 14.75 grad: 12.01 14.75 integrate: 11.55 14.27 two-body: 0.19 0.21 vector: 30.81 44.88 density: 0.03 0.01 evals: 0.02 0.03 extrap: 0.04 0.05 fock: 30.40 44.48 integrate: 29.67 43.71 start thread: 0.20 0.18 stop thread: 0.00 0.02 input: 0.29 0.29 vector: 0.10 0.10 density: 0.01 0.01 evals: 0.00 0.01 extrap: 0.03 0.02 fock: 0.04 0.06 start thread: 0.00 0.00 stop thread: 0.00 0.00 End Time: Sat Apr 6 14:07:53 2002