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 13:34:13 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. CLSCF::init: total charge = 0 Starting from core Hamiltonian guess Using symmetric orthogonalization. n(SO): 4 3 Maximum orthogonalization residual = 1.9104 Minimum orthogonalization residual = 0.344888 docc = [ 3 2 ] nbasis = 7 CLSCF::init: total charge = 0 Using symmetric orthogonalization. n(SO): 4 3 Maximum orthogonalization residual = 1.9104 Minimum orthogonalization residual = 0.344888 Using guess wavefunction as starting vector 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 2 B = -0.386942 LUMO is 4 A = 0.592900 total scf energy = -74.9607024827 docc = [ 3 2 ] nbasis = 7 Molecular formula H2O MPQC options: matrixkit = filename = h2o_mp200sto3gc2 restart_file = h2o_mp200sto3gc2.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: 840 Bytes Total memory used per node: 24200 Bytes Memory required for one pass: 24200 Bytes Minimum memory required: 8968 Bytes Batch size: 5 npass rest nbasis nshell nfuncmax 1 0 7 4 4 nocc nvir nfzc nfzv 5 2 0 0 SCF::compute: energy accuracy = 1.0000000e-08 integral intermediate storage = 31876 bytes integral cache = 31967676 bytes nuclear repulsion energy = 9.1571164588 565 integrals iter 1 energy = -74.9607024827 delta = 7.73012e-01 565 integrals iter 2 energy = -74.9607024827 delta = 1.42038e-09 HOMO is 2 B = -0.386942 LUMO is 4 A = 0.592900 total scf energy = -74.9607024827 Memory used for integral intermediates: 31876 Bytes Memory used for integral storage: 15972802 Bytes Size of global distributed array: 9800 Bytes Beginning pass 1 Begin loop over shells (erep, 1.+2. q.t.) working on shell pair ( 0 0), 20.0% complete working on shell pair ( 1 1), 40.0% complete working on shell pair ( 2 1), 60.0% complete working on shell pair ( 3 0), 80.0% complete working on shell pair ( 3 2), 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 -0.05481866 1 B 1 B -> 3 B 3 B (+-+-) 2 -0.03186323 3 A 3 A -> 4 A 4 A (+-+-) 3 0.03140095 3 A 1 B -> 4 A 3 B (+-+-) 4 -0.03056878 1 B 1 B -> 4 A 4 A (+-+-) 5 -0.02802046 3 A 3 A -> 3 B 3 B (+-+-) 6 -0.02720709 2 A 2 A -> 4 A 4 A (+-+-) 7 -0.02397865 1 B 2 A -> 3 B 4 A (+-+-) 8 0.02153057 3 A 2 A -> 4 A 4 A (+-+-) 9 -0.01973867 2 B 2 B -> 4 A 4 A (+-+-) 10 0.01868584 3 A 1 B -> 3 B 4 A (+-+-) RHF energy [au]: -74.960702482710 MP2 correlation energy [au]: -0.035043444838 MP2 energy [au]: -74.995745927548 Value of the MolecularEnergy: -74.9957459275 MBPT2: Function Parameters: value_accuracy = 3.528176e-08 (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 = c2 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 = 7 nshell = 4 nprim = 12 name = "STO-3G" Reference Wavefunction: Function Parameters: value_accuracy = 3.528176e-10 (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 = c2 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 = 7 nshell = 4 nprim = 12 name = "STO-3G" SCF Parameters: maxiter = 40 density_reset_frequency = 10 level_shift = 0.000000 CLSCF Parameters: charge = 0 ndocc = 5 docc = [ 3 2 ] The following keywords in "h2o_mp200sto3gc2.in" were ignored: mpqc:mole:reference:guess_wavefunction:multiplicity mpqc:mole:reference:multiplicity CPU Wall mpqc: 0.20 0.21 calc: 0.02 0.03 mp2-mem: 0.02 0.03 mp2 passes: 0.01 0.01 3. q.t.: 0.00 0.00 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: 0.01 0.01 vector: 0.01 0.02 density: 0.00 0.00 evals: 0.00 0.00 extrap: 0.00 0.00 fock: 0.00 0.01 accum: 0.00 0.00 ao_gmat: 0.00 0.00 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: 0.00 0.00 sum: 0.00 0.00 symm: 0.00 0.00 input: 0.17 0.17 vector: 0.04 0.03 density: 0.00 0.00 evals: 0.00 0.00 extrap: 0.00 0.00 fock: 0.03 0.02 accum: 0.00 0.00 ao_gmat: 0.01 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: 0.00 0.00 sum: 0.00 0.00 symm: 0.02 0.01 End Time: Sat Apr 6 13:34:13 2002