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 14:16:21 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 8 coordinates. Forming optimization coordinates: SymmMolecularCoor::form_variable_coordinates() expected 6 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 docc = [ 7 ] nbasis = 12 CLSCF::init: total charge = 0 docc = [ 7 ] nbasis = 12 Using symmetric orthogonalization. n(SO): 12 Maximum orthogonalization residual = 2.07122 Minimum orthogonalization residual = 0.115954 Molecular formula C2H2 MPQC options: matrixkit = filename = symm1_c2h2mp222sto3gc1 restart_file = symm1_c2h2mp222sto3gc1.ckpt restart = no checkpoint = no savestate = no do_energy = yes do_gradient = yes 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: 3872 Bytes Total memory used per node: 64512 Bytes Memory required for one pass: 64512 Bytes Minimum memory required: 19584 Bytes Batch size: 5 npass rest nbasis nshell nfuncmax 1 0 12 6 4 nocc nvir nfzc nfzv 7 5 2 2 SCF::compute: energy accuracy = 1.0000000e-08 integral intermediate storage = 52090 bytes integral cache = 31946662 bytes Using symmetric orthogonalization. n(SO): 12 Maximum orthogonalization residual = 2.07122 Minimum orthogonalization residual = 0.115954 Using guess wavefunction as starting vector SCF::compute: energy accuracy = 1.0000000e-06 integral intermediate storage = 52090 bytes integral cache = 31946662 bytes Starting from core Hamiltonian guess nuclear repulsion energy = 25.3653876497 4411 integrals iter 1 energy = -75.7984057530 delta = 4.47931e-01 4491 integrals iter 2 energy = -75.8545168491 delta = 5.31831e-02 4407 integrals iter 3 energy = -75.8559621390 delta = 1.02579e-02 4501 integrals iter 4 energy = -75.8559903503 delta = 1.56451e-03 4502 integrals iter 5 energy = -75.8559904608 delta = 9.04929e-05 4503 integrals iter 6 energy = -75.8559904689 delta = 3.78682e-06 HOMO is 7 A = -0.366169 LUMO is 8 A = 0.414674 total scf energy = -75.8559904689 nuclear repulsion energy = 25.3653876497 4411 integrals iter 1 energy = -75.8560168042 delta = 4.46668e-01 4503 integrals iter 2 energy = -75.8559904673 delta = 6.14643e-06 4462 integrals iter 3 energy = -75.8559904683 delta = 2.78569e-06 4407 integrals iter 4 energy = -75.8559904681 delta = 1.17537e-06 4503 integrals iter 5 energy = -75.8559904688 delta = 5.91778e-07 4489 integrals iter 6 energy = -75.8559904689 delta = 1.60219e-06 HOMO is 7 A = -0.366169 LUMO is 8 A = 0.414674 total scf energy = -75.8559904689 NOTE: There are degenerate orbitals within an irrep. This will make some diagnostics, such as the largest amplitude, nonunique. WARNING: MBPT2: gap between frozen and active virtual orbitals is 0.157979 au Memory used for integral intermediates: 155294 Bytes Memory used for integral storage: 15893969 Bytes Size of global distributed array: 40320 Bytes Beginning pass 1 Begin loop over shells (erep, 1.+2. q.t.) working on shell pair ( 0 0), 10.0% complete working on shell pair ( 1 1), 20.0% complete working on shell pair ( 2 1), 30.0% complete working on shell pair ( 3 0), 40.0% complete working on shell pair ( 3 2), 50.0% complete working on shell pair ( 4 0), 60.0% complete working on shell pair ( 4 2), 70.0% complete working on shell pair ( 4 4), 80.0% complete working on shell pair ( 5 1), 90.0% complete working on shell pair ( 5 3), 100.0% complete working on shell pair ( 5 5), 110.0% complete End of loop over shells Begin third q.t. End of third q.t. Begin fourth q.t. End of fourth q.t. Begin third and fourth q.b.t. working on shell pair ( 0 0), 10.0% complete working on shell pair ( 1 1), 20.0% complete working on shell pair ( 2 1), 30.0% complete working on shell pair ( 3 0), 40.0% complete working on shell pair ( 3 2), 50.0% complete working on shell pair ( 4 0), 60.0% complete working on shell pair ( 4 2), 70.0% complete working on shell pair ( 4 4), 80.0% complete working on shell pair ( 5 1), 90.0% complete working on shell pair ( 5 3), 100.0% complete working on shell pair ( 5 5), 110.0% complete End of third and fourth q.b.t. Done with pass 1 Largest first order coefficients (unique): 1 -0.09944103 6 A 6 A -> 9 A 9 A (+-+-) 2 -0.09944103 7 A 7 A -> 8 A 8 A (+-+-) 3 -0.07823919 7 A 6 A -> 8 A 9 A (+-+-) 4 0.07021733 7 A 6 A -> 9 A 8 A (++++) 5 -0.03040342 6 A 3 A -> 9 A 10 A (+-+-) 6 -0.03040342 7 A 3 A -> 8 A 10 A (+-+-) 7 -0.02940460 4 A 4 A -> 10 A 10 A (+-+-) 8 -0.02415790 5 A 5 A -> 10 A 10 A (+-+-) 9 -0.01863093 4 A 4 A -> 8 A 8 A (+-+-) 10 -0.01863093 4 A 4 A -> 9 A 9 A (+-+-) RHF energy [au]: -75.855990468861 MP2 correlation energy [au]: -0.091942607184 MP2 energy [au]: -75.947933076045 D1(MP2) = 0.00242479 S2 matrix 1-norm = 0.00242479 S2 matrix inf-norm = 0.00242479 S2 diagnostic = 0.00076679 Largest S2 values (unique determinants): 1 -0.00242479 4 A -> 10 A 2 -0.00000000 3 A -> 10 A 3 0.00000000 5 A -> 10 A 4 0.00000000 6 A -> 9 A 5 -0.00000000 6 A -> 8 A 6 -0.00000000 6 A -> 10 A 7 0.00000000 7 A -> 8 A 8 0.00000000 7 A -> 10 A 9 -0.00000000 7 A -> 9 A 10 -0.00000000 3 A -> 9 A D2(MP1) = 0.13806799 CPHF: iter = 1 rms(P) = 0.0011150337 eps = 0.0000000100 CPHF: iter = 2 rms(P) = 0.0000504728 eps = 0.0000000100 CPHF: iter = 3 rms(P) = 0.0000013785 eps = 0.0000000100 CPHF: iter = 4 rms(P) = 0.0000000625 eps = 0.0000000100 CPHF: iter = 5 rms(P) = 0.0000000009 eps = 0.0000000100 Total MP2 gradient [au]: 1 H 0.0000000000 0.0000000000 0.0065269890 2 C 0.0000000000 -0.0000000000 -0.1363703056 3 C -0.0000000000 0.0000000000 0.1363703056 4 H -0.0000000000 0.0000000000 -0.0065269890 Value of the MolecularEnergy: -75.9479330760 Gradient of the MolecularEnergy: 1 -0.0983400787 2 -0.0852861007 MBPT2: Function Parameters: value_accuracy = 6.401691e-08 (1.000000e-06) (computed) gradient_accuracy = 0.000000e+00 (1.000000e-06) (computed) hessian_accuracy = 0.000000e+00 (1.000000e-04) Molecular Coordinates: IntMolecularCoor Parameters: update_bmat = no scale_bonds = 1.0000000000 scale_bends = 1.0000000000 scale_tors = 1.0000000000 scale_outs = 1.0000000000 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: C2H2 molecule: ( symmetry = c1 unit = "angstrom" { n atoms geometry }={ 1 H [ 0.0000000000 0.0000000000 1.6500000000] 2 C [ 0.0000000000 0.0000000000 0.5800000000] 3 C [ 0.0000000000 0.0000000000 -0.5800000000] 4 H [ 0.0000000000 0.0000000000 -1.6500000000] } ) Atomic Masses: 1.00783 12.00000 12.00000 1.00783 Bonds: STRE s1 1.07000 1 2 H-C STRE s2 1.16000 2 3 C-C STRE s3 1.07000 3 4 C-H Bends: LINIP b1 0.00000 1 2 3 H-C-C LINOP b2 0.00000 1 2 3 H-C-C LINIP b3 0.00000 2 3 4 C-C-H LINOP b4 0.00000 2 3 4 C-C-H Torsions: STOR st1 -0.00000 1 2 3 4 H-C-C-H SymmMolecularCoor Parameters: change_coordinates = no transform_hessian = yes max_kappa2 = 10.000000 GaussianBasisSet: nbasis = 12 nshell = 6 nprim = 18 name = "STO-3G" Reference Wavefunction: Function Parameters: value_accuracy = 6.401691e-10 (1.000000e-08) (computed) gradient_accuracy = 0.000000e+00 (1.000000e-06) hessian_accuracy = 0.000000e+00 (1.000000e-04) Molecule: Molecular formula: C2H2 molecule: ( symmetry = c1 unit = "angstrom" { n atoms geometry }={ 1 H [ 0.0000000000 0.0000000000 1.6500000000] 2 C [ 0.0000000000 0.0000000000 0.5800000000] 3 C [ 0.0000000000 0.0000000000 -0.5800000000] 4 H [ 0.0000000000 0.0000000000 -1.6500000000] } ) Atomic Masses: 1.00783 12.00000 12.00000 1.00783 GaussianBasisSet: nbasis = 12 nshell = 6 nprim = 18 name = "STO-3G" SCF Parameters: maxiter = 40 density_reset_frequency = 10 level_shift = 0.000000 CLSCF Parameters: charge = 0.0000000000 ndocc = 7 docc = [ 7 ] The following keywords in "symm1_c2h2mp222sto3gc1.in" were ignored: mpqc:mole:reference:guess_wavefunction:multiplicity mpqc:mole:reference:multiplicity CPU Wall mpqc: 0.45 0.48 calc: 0.31 0.34 mp2-mem: 0.31 0.34 Laj: 0.02 0.02 make_gmat for Laj: 0.01 0.02 gmat: 0.01 0.02 Pab and Wab: 0.00 0.00 Pkj and Wkj: 0.01 0.00 make_gmat for Wkj: 0.00 0.00 gmat: 0.00 0.00 cphf: 0.00 0.01 gmat: 0.00 0.00 hcore contrib.: 0.01 0.01 mp2 passes: 0.07 0.08 1. q.b.t.: 0.00 0.00 2. q.b.t.: 0.00 0.00 3. q.t.: 0.00 0.00 3.qbt+4.qbt+non-sep contrib.: 0.04 0.05 4. q.t.: 0.00 0.00 Pab and Wab: 0.00 0.00 Pkj and Wkj: 0.00 0.00 Waj and Laj: 0.00 0.00 compute ecorr: 0.00 0.00 divide (ia|jb)'s: 0.00 0.00 erep+1.qt+2.qt: 0.03 0.03 overlap contrib.: 0.01 0.00 sep 2PDM contrib.: 0.04 0.04 vector: 0.08 0.09 density: 0.00 0.00 evals: 0.01 0.00 extrap: 0.00 0.00 fock: 0.01 0.02 accum: 0.00 0.00 ao_gmat: 0.01 0.02 start thread: 0.01 0.02 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 vector: 0.05 0.05 density: 0.00 0.00 evals: 0.02 0.00 extrap: 0.00 0.00 fock: 0.01 0.02 accum: 0.00 0.00 ao_gmat: 0.01 0.02 start thread: 0.01 0.02 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: 0.14 0.13 End Time: Sat Apr 6 14:16:22 2002