Candidate_v1.7.1
stable
v1.7.1
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| 1 |
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| 2 | MPQC: Massively Parallel Quantum Chemistry
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| 3 | Version 2.3.0-alpha
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| 4 |
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| 5 | Machine: i686-pc-linux-gnu
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| 6 | User: cljanss@n65
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| 7 | Start Time: Sun Jan 9 18:50:32 2005
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| 8 |
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| 9 | Using ProcMessageGrp for message passing (number of nodes = 1).
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| 10 | Using PthreadThreadGrp for threading (number of threads = 1).
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| 11 | Using ProcMemoryGrp for distributed shared memory.
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| 12 | Total number of processors = 1
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| 13 |
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| 14 | Using IntegralV3 by default for molecular integrals evaluation
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| 15 |
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| 16 | Reading file /home/cljanss/src/SC/lib/atominfo.kv.
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| 17 |
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| 18 | Restored <MBPT2> from ckpt_0zapt2.wfn
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| 19 |
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| 20 | Molecular formula HO
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| 21 |
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| 22 | MPQC options:
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| 23 | matrixkit = <ReplSCMatrixKit>
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| 24 | filename = ckpt_1zapt2
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| 25 | restart_file = ckpt_0zapt2.wfn
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| 26 | restart = yes
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| 27 | checkpoint = yes
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| 28 | savestate = yes
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| 29 | do_energy = yes
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| 30 | do_gradient = no
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| 31 | optimize = no
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| 32 | write_pdb = no
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| 33 | print_mole = yes
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| 34 | print_timings = yes
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| 35 |
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| 36 | Value of the MolecularEnergy: -74.1593418777
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| 37 |
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| 38 | MBPT2:
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| 39 | Function Parameters:
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| 40 | value_accuracy = 8.790490e-08 (1.000000e-06) (computed)
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| 41 | gradient_accuracy = 0.000000e+00 (1.000000e-06)
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| 42 | hessian_accuracy = 0.000000e+00 (1.000000e-04)
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| 43 |
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| 44 | Molecule:
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| 45 | Molecular formula: HO
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| 46 | molecule<Molecule>: (
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| 47 | symmetry = c2v
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| 48 | unit = "angstrom"
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| 49 | { n atoms geometry }={
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| 50 | 1 O [ 0.0000000000 0.0000000000 0.0000000000]
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| 51 | 2 H [ 0.0000000000 0.0000000000 1.0000000000]
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| 52 | }
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| 53 | )
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| 54 | Atomic Masses:
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| 55 | 15.99491 1.00783
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| 56 |
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| 57 | GaussianBasisSet:
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| 58 | nbasis = 6
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| 59 | nshell = 3
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| 60 | nprim = 9
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| 61 | name = "STO-3G"
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| 62 | Reference Wavefunction:
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| 63 | Function Parameters:
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| 64 | value_accuracy = 8.790490e-10 (1.000000e-08) (computed)
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| 65 | gradient_accuracy = 0.000000e+00 (1.000000e-06)
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| 66 | hessian_accuracy = 0.000000e+00 (1.000000e-04)
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| 67 |
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| 68 | Molecule:
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| 69 | Molecular formula: HO
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| 70 | molecule<Molecule>: (
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| 71 | symmetry = c2v
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| 72 | unit = "angstrom"
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| 73 | { n atoms geometry }={
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| 74 | 1 O [ 0.0000000000 0.0000000000 0.0000000000]
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| 75 | 2 H [ 0.0000000000 0.0000000000 1.0000000000]
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| 76 | }
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| 77 | )
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| 78 | Atomic Masses:
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| 79 | 15.99491 1.00783
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| 80 |
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| 81 | GaussianBasisSet:
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| 82 | nbasis = 6
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| 83 | nshell = 3
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| 84 | nprim = 9
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| 85 | name = "STO-3G"
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| 86 | SCF Parameters:
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| 87 | maxiter = 100
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| 88 | density_reset_frequency = 10
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| 89 | level_shift = 0.250000
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| 90 |
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| 91 | HSOSSCF Parameters:
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| 92 | charge = 0
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| 93 | ndocc = 4
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| 94 | nsocc = 1
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| 95 | docc = [ 2 0 1 1 ]
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| 96 | socc = [ 1 0 0 0 ]
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| 97 |
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| 98 |
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| 99 | CPU Wall
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| 100 | mpqc: 0.03 0.03
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| 101 | calc: 0.00 0.00
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| 102 | input: 0.03 0.03
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| 103 |
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| 104 | End Time: Sun Jan 9 18:50:32 2005
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| 105 |
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