| 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 18:49:06 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 | Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.
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| 18 |
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| 19 | HSOSSCF::init: total charge = 0
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| 20 |
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| 21 | Starting from core Hamiltonian guess
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| 22 |
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| 23 | Using symmetric orthogonalization.
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| 24 | n(basis): 4 0 1 1
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| 25 | Maximum orthogonalization residual = 1.63055
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| 26 | Minimum orthogonalization residual = 0.398251
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| 27 | docc = [ 2 0 1 1 ]
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| 28 | socc = [ 1 0 0 0 ]
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| 29 |
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| 30 | Molecular formula HO
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| 31 |
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| 32 | MPQC options:
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| 33 | matrixkit = <ReplSCMatrixKit>
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| 34 | filename = ckpt_0hsosksxalpha
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| 35 | restart_file = ckpt_0hsosksxalpha.ckpt
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| 36 | restart = no
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| 37 | checkpoint = yes
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| 38 | savestate = yes
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| 39 | do_energy = yes
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| 40 | do_gradient = no
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| 41 | optimize = no
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| 42 | write_pdb = no
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| 43 | print_mole = yes
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| 44 | print_timings = yes
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| 45 |
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| 46 |
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| 47 | SCF::compute: energy accuracy = 1.0000000e-06
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| 48 |
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| 49 | nuclear repulsion energy = 4.2334179920
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| 50 |
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| 51 | 510 integrals
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| 52 | Total integration points = 2706
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| 53 | Integrated electron density error = -0.000163456595
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| 54 | iter 1 energy = -73.2888201071 delta = 8.39848e-01
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| 55 | 510 integrals
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| 56 | Total integration points = 2706
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| 57 | Integrated electron density error = -0.000254021652
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| 58 | iter 2 energy = -73.6551903547 delta = 2.00969e-01
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| 59 | 510 integrals
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| 60 | Total integration points = 7602
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| 61 | Integrated electron density error = 0.000009308023
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| 62 | iter 3 energy = -73.6573548027 delta = 2.21584e-02
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| 63 | 510 integrals
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| 64 | Total integration points = 7602
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| 65 | Integrated electron density error = 0.000009227793
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| 66 | iter 4 energy = -73.6575099616 delta = 6.76777e-03
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| 67 | 510 integrals
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| 68 | Total integration points = 16558
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| 69 | Integrated electron density error = 0.000003918516
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| 70 | iter 5 energy = -73.6575074503 delta = 1.66620e-03
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| 71 | 510 integrals
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| 72 | Total integration points = 16558
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| 73 | Integrated electron density error = 0.000003918379
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| 74 | iter 6 energy = -73.6575081060 delta = 4.38271e-04
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| 75 | 510 integrals
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| 76 | Total integration points = 30890
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| 77 | Integrated electron density error = -0.000000062443
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| 78 | iter 7 energy = -73.6575055984 delta = 6.84162e-05
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| 79 | 510 integrals
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| 80 | Total integration points = 30890
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| 81 | Integrated electron density error = -0.000000062443
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| 82 | iter 8 energy = -73.6575055991 delta = 1.26539e-05
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| 83 | 510 integrals
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| 84 | Total integration points = 30890
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| 85 | Integrated electron density error = -0.000000062438
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| 86 | iter 9 energy = -73.6575055991 delta = 2.44490e-06
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| 87 |
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| 88 | HOMO is 1 B2 = 0.024403
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| 89 | LUMO is 4 A1 = 0.366171
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| 90 |
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| 91 | total scf energy = -73.6575055991
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| 92 | Value of the MolecularEnergy: -73.6575055991
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| 93 |
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| 94 | Restricted Open Shell Kohn-Sham (HSOSKS) Parameters:
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| 95 | Function Parameters:
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| 96 | value_accuracy = 4.202061e-07 (1.000000e-06) (computed)
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| 97 | gradient_accuracy = 0.000000e+00 (1.000000e-06)
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| 98 | hessian_accuracy = 0.000000e+00 (1.000000e-04)
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| 99 |
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| 100 | Molecule:
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| 101 | Molecular formula: HO
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| 102 | molecule<Molecule>: (
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| 103 | symmetry = c2v
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| 104 | unit = "angstrom"
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| 105 | { n atoms geometry }={
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| 106 | 1 O [ 0.0000000000 0.0000000000 0.0000000000]
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| 107 | 2 H [ 0.0000000000 0.0000000000 1.0000000000]
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| 108 | }
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| 109 | )
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| 110 | Atomic Masses:
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| 111 | 15.99491 1.00783
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| 112 |
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| 113 | GaussianBasisSet:
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| 114 | nbasis = 6
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| 115 | nshell = 3
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| 116 | nprim = 9
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| 117 | name = "STO-3G"
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| 118 | SCF Parameters:
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| 119 | maxiter = 100
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| 120 | density_reset_frequency = 10
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| 121 | level_shift = 0.250000
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| 122 |
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| 123 | HSOSSCF Parameters:
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| 124 | charge = 0
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| 125 | ndocc = 4
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| 126 | nsocc = 1
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| 127 | docc = [ 2 0 1 1 ]
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| 128 | socc = [ 1 0 0 0 ]
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| 129 |
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| 130 | Functional:
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| 131 | Standard Density Functional: XALPHA
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| 132 | Sum of Functionals:
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| 133 | +1.0000000000000000
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| 134 | XalphaFunctional: alpha = 0.70000000
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| 135 | Integrator:
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| 136 | RadialAngularIntegrator:
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| 137 | Pruned fine grid employed
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| 138 | CPU Wall
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| 139 | mpqc: 0.56 0.85
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| 140 | calc: 0.52 0.78
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| 141 | vector: 0.52 0.78
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| 142 | density: 0.02 0.00
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| 143 | evals: 0.00 0.01
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| 144 | extrap: 0.01 0.01
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| 145 | fock: 0.43 0.43
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| 146 | integrate: 0.38 0.38
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| 147 | start thread: 0.00 0.00
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| 148 | stop thread: 0.00 0.00
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| 149 | input: 0.04 0.05
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| 150 |
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| 151 | End Time: Sun Jan 9 18:49:06 2005
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| 152 |
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