Reading file /home/cljanss/mpqc-verify-tmp/mpqc.install.1/share/mpqc/2.2.3-snapshot/atominfo.kv. MPQC: Massively Parallel Quantum Chemistry Version 2.2.3-snapshot Machine: x86_64-unknown-linux-gnu User: cljanss@quad Start Time: Thu Dec 16 12:10:45 2004 Using ProcMessageGrp for message passing (number of nodes = 1). Using PthreadThreadGrp for threading (number of threads = 4). Using ProcMemoryGrp for distributed shared memory. Total number of processors = 4 Using IntegralV3 by default for molecular integrals evaluation Reading file /home/cljanss/mpqc-verify-tmp/mpqc.install.1/share/mpqc/2.2.3-snapshot/atominfo.kv. Molecule: setting point group to c2v Reading file /home/cljanss/mpqc-verify-tmp/mpqc.install.1/share/mpqc/2.2.3-snapshot/basis/cc-pvdz.kv. Reading file /home/cljanss/mpqc-verify-tmp/mpqc.install.1/share/mpqc/2.2.3-snapshot/basis/sto-3g.kv. CLSCF::init: total charge = 0 Starting from core Hamiltonian guess Using symmetric orthogonalization. n(basis): 4 0 1 2 Maximum orthogonalization residual = 1.94039 Minimum orthogonalization residual = 0.335627 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 = 68472 bytes integral cache = 31931080 bytes nuclear repulsion energy = 9.2914265473 565 integrals iter 1 energy = -74.6442059283 delta = 7.46913e-01 565 integrals iter 2 energy = -74.9411785471 delta = 2.32701e-01 565 integrals iter 3 energy = -74.9598835707 delta = 6.74768e-02 565 integrals iter 4 energy = -74.9608017389 delta = 1.82839e-02 565 integrals iter 5 energy = -74.9608457808 delta = 4.27179e-03 565 integrals iter 6 energy = -74.9608460189 delta = 2.87494e-04 565 integrals iter 7 energy = -74.9608460194 delta = 1.50392e-05 HOMO is 1 B1 = -0.391179 LUMO is 4 A1 = 0.614055 total scf energy = -74.9608460194 Projecting the guess density. The number of electrons in the guess density = 10 Using symmetric orthogonalization. n(basis): 11 2 4 7 Maximum orthogonalization residual = 3.72313 Minimum orthogonalization residual = 0.0336016 The number of electrons in the projected density = 9.96 docc = [ 3 0 1 1 ] nbasis = 24 MBPT2: auto-freezing 1 core orbitals Molecular formula H2O MPQC options: matrixkit = filename = input_mp2h2o restart_file = input_mp2h2o.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: 6528 Bytes Total memory used per node: 187216 Bytes Memory required for one pass: 187216 Bytes Minimum memory required: 59920 Bytes Batch size: 4 npass rest nbasis nshell nfuncmax 1 0 24 11 5 nocc nvir nfzc nfzv 5 19 1 0 SCF::compute: energy accuracy = 1.0000000e-08 integral intermediate storage = 533928 bytes integral cache = 31461272 bytes nuclear repulsion energy = 9.2914265473 31972 integrals iter 1 energy = -75.8503496472 delta = 1.74984e-01 31972 integrals iter 2 energy = -76.0055105154 delta = 3.82513e-02 31972 integrals iter 3 energy = -76.0223842734 delta = 1.36626e-02 31972 integrals iter 4 energy = -76.0266339668 delta = 4.86921e-03 31972 integrals iter 5 energy = -76.0270157560 delta = 1.99984e-03 31972 integrals iter 6 energy = -76.0270275044 delta = 3.85947e-04 31972 integrals iter 7 energy = -76.0270276920 delta = 3.87047e-05 31972 integrals iter 8 energy = -76.0270277099 delta = 1.19426e-05 31972 integrals iter 9 energy = -76.0270277116 delta = 4.33708e-06 31972 integrals iter 10 energy = -76.0270277116 delta = 7.65241e-07 31972 integrals iter 11 energy = -76.0270277116 delta = 9.90937e-08 31972 integrals iter 12 energy = -76.0270277116 delta = 2.28152e-08 HOMO is 1 B1 = -0.493537 LUMO is 4 A1 = 0.187487 total scf energy = -76.0270277116 Memory used for integral intermediates: 533928 Bytes Memory used for integral storage: 7819714 Bytes Size of global distributed array: 92160 Bytes Beginning pass 1 Begin loop over shells (erep, 1.+2. q.t.) working on shell pair ( 0 0), 6.2% complete working on shell pair ( 2 1), 12.5% complete working on shell pair ( 3 2), 18.8% complete working on shell pair ( 4 2), 25.0% complete working on shell pair ( 5 1), 31.2% complete working on shell pair ( 5 5), 37.5% complete working on shell pair ( 6 3), 43.8% complete working on shell pair ( 7 0), 50.0% complete working on shell pair ( 7 4), 56.2% complete working on shell pair ( 8 0), 62.5% complete working on shell pair ( 8 4), 68.8% complete working on shell pair ( 8 8), 75.0% complete working on shell pair ( 9 3), 81.2% complete working on shell pair ( 9 7), 87.5% complete working on shell pair ( 10 1), 93.8% complete working on shell pair ( 10 5), 100.0% complete working on shell pair ( 10 9), 106.2% 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 -0.04706000 1 B1 1 B1 -> 2 B1 2 B1 (+-+-) 2 -0.03302648 3 A1 3 A1 -> 6 A1 6 A1 (+-+-) 3 -0.02991689 1 B2 1 B2 -> 3 B2 3 B2 (+-+-) 4 -0.02943706 1 B1 3 A1 -> 2 B1 6 A1 (+-+-) 5 -0.02518844 1 B2 1 B2 -> 2 B2 2 B2 (+-+-) 6 -0.02456297 1 B1 3 A1 -> 2 B1 6 A1 (++++) 7 -0.02372933 1 B2 1 B2 -> 5 A1 5 A1 (+-+-) 8 0.02319088 1 B1 1 B2 -> 2 B1 4 B2 (+-+-) 9 -0.02254798 1 B1 1 B2 -> 2 B1 2 B2 (+-+-) 10 -0.02168105 3 A1 3 A1 -> 3 B2 3 B2 (+-+-) RHF energy [au]: -76.027027711611 MP2 correlation energy [au]: -0.200804879172 MP2 energy [au]: -76.227832590783 Value of the MolecularEnergy: -76.2278325908 MBPT2: Function Parameters: value_accuracy = 9.249604e-07 (1.000000e-06) (computed) gradient_accuracy = 0.000000e+00 (1.000000e-06) hessian_accuracy = 0.000000e+00 (1.000000e-04) Molecule: Molecular formula: H2O molecule: ( symmetry = c2v symmetry_frame = [ [ -0.0000000000000000 0.0000000000000000 1.0000000000000000] [ 1.0000000000000000 0.0000000000000000 -0.0000000000000000] [ -0.0000000000000000 1.0000000000000000 -0.0000000000000000]] unit = "angstrom" { n atoms geometry }={ 1 O [ -0.0641272226 0.0000000000 0.0000000000] 2 H [ 0.5088727774 -0.0000000000 0.7540000000] 3 H [ 0.5088727774 -0.0000000000 -0.7540000000] } ) Atomic Masses: 15.99491 1.00783 1.00783 GaussianBasisSet: nbasis = 24 nshell = 11 nprim = 24 name = "cc-pVDZ" Reference Wavefunction: Function Parameters: value_accuracy = 9.249604e-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 symmetry_frame = [ [ -0.0000000000000000 0.0000000000000000 1.0000000000000000] [ 1.0000000000000000 0.0000000000000000 -0.0000000000000000] [ -0.0000000000000000 1.0000000000000000 -0.0000000000000000]] unit = "angstrom" { n atoms geometry }={ 1 O [ -0.0641272226 0.0000000000 0.0000000000] 2 H [ 0.5088727774 -0.0000000000 0.7540000000] 3 H [ 0.5088727774 -0.0000000000 -0.7540000000] } ) Atomic Masses: 15.99491 1.00783 1.00783 GaussianBasisSet: nbasis = 24 nshell = 11 nprim = 24 name = "cc-pVDZ" 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 "input_mp2h2o.in" were ignored: mpqc:mole:total_charge CPU Wall mpqc: 0.23 0.29 calc: 0.14 0.20 mp2-mem: 0.14 0.20 mp2 passes: 0.03 0.03 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: 0.02 0.03 vector: 0.08 0.13 density: 0.00 0.00 evals: 0.00 0.00 extrap: 0.01 0.01 fock: 0.04 0.09 accum: 0.00 0.00 ao_gmat: 0.01 0.06 start thread: 0.01 0.04 stop thread: 0.00 0.02 init pmax: 0.00 0.00 local data: 0.00 0.00 setup: 0.01 0.01 sum: 0.00 0.00 symm: 0.01 0.01 input: 0.08 0.09 vector: 0.02 0.02 density: 0.00 0.00 evals: 0.00 0.00 extrap: 0.00 0.00 fock: 0.01 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 End Time: Thu Dec 16 12:10:45 2004