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 13:34:04 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. CLSCF::init: total charge = 0 Starting from core Hamiltonian guess Using symmetric orthogonalization. n(SO): 4 0 2 1 Maximum orthogonalization residual = 1.9104 Minimum orthogonalization residual = 0.344888 docc = [ 3 0 1 1 ] nbasis = 7 CLSCF::init: total charge = 0 Projecting guess wavefunction into the present basis set SCF::compute: energy accuracy = 1.0000000e-06 integral intermediate storage = 31876 bytes integral cache = 31967676 bytes nuclear repulsion energy = 9.1571164588 565 integrals iter 1 energy = -74.6468200575 delta = 7.47315e-01 565 integrals iter 2 energy = -74.9403205745 delta = 2.28186e-01 565 integrals iter 3 energy = -74.9595588694 delta = 6.73664e-02 565 integrals iter 4 energy = -74.9606496999 delta = 1.99313e-02 565 integrals iter 5 energy = -74.9607021286 delta = 4.63824e-03 565 integrals iter 6 energy = -74.9607024815 delta = 3.51696e-04 565 integrals iter 7 energy = -74.9607024827 delta = 2.28520e-05 HOMO is 1 B2 = -0.386942 LUMO is 4 A1 = 0.592900 total scf energy = -74.9607024827 Projecting the guess density. The number of electrons in the guess density = 10 Using symmetric orthogonalization. n(SO): 14 2 9 5 Maximum orthogonalization residual = 4.46641 Minimum orthogonalization residual = 0.0188915 The number of electrons in the projected density = 9.99139 docc = [ 3 0 1 1 ] nbasis = 30 Molecular formula H2O MPQC options: matrixkit = filename = h2o_mp2006311gssc2v restart_file = h2o_mp2006311gssc2v.ckpt restart = no checkpoint = no savestate = no do_energy = yes do_gradient = no optimize = no write_pdb = no print_mole = yes print_timings = yes Entered memgrp based MP2 routine nproc = 1 Memory available per node: 32000000 Bytes Static memory used per node: 9600 Bytes Total memory used per node: 262000 Bytes Memory required for one pass: 262000 Bytes Minimum memory required: 69040 Bytes Batch size: 5 npass rest nbasis nshell nfuncmax 1 0 30 13 5 nocc nvir nfzc nfzv 5 25 0 0 SCF::compute: energy accuracy = 1.0000000e-08 integral intermediate storage = 260598 bytes integral cache = 31731962 bytes nuclear repulsion energy = 9.1571164588 76100 integrals iter 1 energy = -75.7283928106 delta = 9.87876e-02 76172 integrals iter 2 energy = -76.0314750633 delta = 3.60088e-02 76171 integrals iter 3 energy = -76.0437203774 delta = 6.51247e-03 76172 integrals iter 4 energy = -76.0452919297 delta = 2.49144e-03 76171 integrals iter 5 energy = -76.0456219495 delta = 9.39494e-04 76171 integrals iter 6 energy = -76.0456765838 delta = 5.90423e-04 76172 integrals iter 7 energy = -76.0456769438 delta = 3.85388e-05 76172 integrals iter 8 energy = -76.0456769852 delta = 1.27747e-05 76171 integrals iter 9 energy = -76.0456769889 delta = 4.03046e-06 76172 integrals iter 10 energy = -76.0456769891 delta = 9.71542e-07 76171 integrals iter 11 energy = -76.0456769891 delta = 1.56234e-07 76172 integrals iter 12 energy = -76.0456769891 delta = 3.13551e-08 HOMO is 1 B2 = -0.497601 LUMO is 4 A1 = 0.150997 total scf energy = -76.0456769891 Memory used for integral intermediates: 260598 Bytes Memory used for integral storage: 15748301 Bytes Size of global distributed array: 180000 Bytes Beginning pass 1 Begin loop over shells (erep, 1.+2. q.t.) working on shell pair ( 0 0), 2.2% complete working on shell pair ( 3 2), 11.1% complete working on shell pair ( 5 1), 20.0% complete working on shell pair ( 6 3), 28.9% complete working on shell pair ( 7 4), 37.8% complete working on shell pair ( 8 4), 46.7% complete working on shell pair ( 9 3), 55.6% complete working on shell pair ( 10 1), 64.4% complete working on shell pair ( 10 9), 73.3% complete working on shell pair ( 11 6), 82.2% complete working on shell pair ( 12 2), 91.1% complete working on shell pair ( 12 10), 100.0% complete End of loop over shells Begin third q.t. End of third q.t. Begin fourth q.t. End of fourth q.t. Largest first order coefficients (unique): 1 -0.04510001 1 B2 1 B2 -> 2 B2 2 B2 (+-+-) 2 -0.03742631 3 A1 3 A1 -> 6 A1 6 A1 (+-+-) 3 0.03122608 1 B2 3 A1 -> 2 B2 6 A1 (+-+-) 4 -0.02685570 1 B1 1 B1 -> 3 B1 3 B1 (+-+-) 5 0.02629418 1 B2 3 A1 -> 2 B2 6 A1 (++++) 6 -0.02441203 1 B2 1 B1 -> 2 B2 4 B1 (+-+-) 7 -0.02404366 1 B1 1 B1 -> 4 B1 4 B1 (+-+-) 8 -0.02272080 1 B1 1 B1 -> 5 A1 5 A1 (+-+-) 9 -0.02189394 3 A1 3 A1 -> 3 B1 3 B1 (+-+-) 10 0.02150831 3 A1 1 B1 -> 6 A1 4 B1 (+-+-) RHF energy [au]: -76.045676989113 MP2 correlation energy [au]: -0.235997495452 MP2 energy [au]: -76.281674484565 Value of the MolecularEnergy: -76.2816744846 MBPT2: Function Parameters: value_accuracy = 9.362221e-07 (1.000000e-06) (computed) gradient_accuracy = 0.000000e+00 (1.000000e-06) hessian_accuracy = 0.000000e+00 (1.000000e-04) Molecular Coordinates: IntMolecularCoor Parameters: update_bmat = no scale_bonds = 1 scale_bends = 1 scale_tors = 1 scale_outs = 1 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: H2O molecule: ( symmetry = c2v unit = "angstrom" { n atoms geometry }={ 1 O [ 0.0000000000 0.0000000000 0.3693729440] 2 H [ 0.7839758990 0.0000000000 -0.1846864720] 3 H [ -0.7839758990 -0.0000000000 -0.1846864720] } ) Atomic Masses: 15.99491 1.00783 1.00783 Bonds: STRE s1 0.96000 1 2 O-H STRE s2 0.96000 1 3 O-H Bends: BEND b1 109.50000 2 1 3 H-O-H SymmMolecularCoor Parameters: change_coordinates = no transform_hessian = yes max_kappa2 = 10.000000 GaussianBasisSet: nbasis = 30 nshell = 13 nprim = 24 name = "6-311G**" Reference Wavefunction: Function Parameters: value_accuracy = 9.362221e-09 (1.000000e-08) (computed) gradient_accuracy = 0.000000e+00 (1.000000e-06) hessian_accuracy = 0.000000e+00 (1.000000e-04) Molecule: Molecular formula: H2O molecule: ( symmetry = c2v unit = "angstrom" { n atoms geometry }={ 1 O [ 0.0000000000 0.0000000000 0.3693729440] 2 H [ 0.7839758990 0.0000000000 -0.1846864720] 3 H [ -0.7839758990 -0.0000000000 -0.1846864720] } ) Atomic Masses: 15.99491 1.00783 1.00783 GaussianBasisSet: nbasis = 30 nshell = 13 nprim = 24 name = "6-311G**" SCF Parameters: maxiter = 40 density_reset_frequency = 10 level_shift = 0.000000 CLSCF Parameters: charge = 0 ndocc = 5 docc = [ 3 0 1 1 ] The following keywords in "h2o_mp2006311gssc2v.in" were ignored: mpqc:mole:reference:guess_wavefunction:multiplicity mpqc:mole:reference:multiplicity CPU Wall mpqc: 0.76 0.76 calc: 0.54 0.54 mp2-mem: 0.54 0.54 mp2 passes: 0.20 0.20 3. q.t.: 0.01 0.01 4. q.t.: 0.00 0.00 compute ecorr: 0.00 0.00 divide (ia|jb)'s: 0.00 0.00 erep+1.qt+2.qt: 0.19 0.18 vector: 0.31 0.31 density: 0.00 0.00 evals: 0.01 0.01 extrap: 0.02 0.02 fock: 0.25 0.25 accum: 0.00 0.00 ao_gmat: 0.13 0.14 start thread: 0.13 0.13 stop thread: 0.00 0.01 init pmax: 0.00 0.00 local data: 0.00 0.00 setup: 0.05 0.05 sum: 0.00 0.00 symm: 0.06 0.06 input: 0.22 0.22 vector: 0.04 0.04 density: 0.00 0.00 evals: 0.00 0.00 extrap: 0.00 0.01 fock: 0.02 0.02 accum: 0.00 0.00 ao_gmat: 0.00 0.01 start thread: 0.00 0.00 stop thread: 0.00 0.00 init pmax: 0.00 0.00 local data: 0.00 0.00 setup: 0.02 0.01 sum: 0.00 0.00 symm: 0.00 0.01 End Time: Sat Apr 6 13:34:05 2002