| 1 |
|
|---|
| 2 | MPQC: Massively Parallel Quantum Chemistry
|
|---|
| 3 | Version 2.3.0-alpha
|
|---|
| 4 |
|
|---|
| 5 | Machine: i686-pc-linux-gnu
|
|---|
| 6 | User: cljanss@n65
|
|---|
| 7 | Start Time: Sun Jan 9 18:48:18 2005
|
|---|
| 8 |
|
|---|
| 9 | Using ProcMessageGrp for message passing (number of nodes = 1).
|
|---|
| 10 | Using PthreadThreadGrp for threading (number of threads = 1).
|
|---|
| 11 | Using ProcMemoryGrp for distributed shared memory.
|
|---|
| 12 | Total number of processors = 1
|
|---|
| 13 |
|
|---|
| 14 | Using IntegralV3 by default for molecular integrals evaluation
|
|---|
| 15 |
|
|---|
| 16 | Reading file /home/cljanss/src/SC/lib/atominfo.kv.
|
|---|
| 17 | Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.
|
|---|
| 18 |
|
|---|
| 19 | CLSCF::init: total charge = 0
|
|---|
| 20 |
|
|---|
| 21 | Starting from core Hamiltonian guess
|
|---|
| 22 |
|
|---|
| 23 | Using symmetric orthogonalization.
|
|---|
| 24 | n(basis): 4 0 2 1
|
|---|
| 25 | Maximum orthogonalization residual = 1.9104
|
|---|
| 26 | Minimum orthogonalization residual = 0.344888
|
|---|
| 27 | docc = [ 3 0 1 1 ]
|
|---|
| 28 | nbasis = 7
|
|---|
| 29 |
|
|---|
| 30 | Molecular formula H2O
|
|---|
| 31 |
|
|---|
| 32 | MPQC options:
|
|---|
| 33 | matrixkit = <ReplSCMatrixKit>
|
|---|
| 34 | filename = ckpt_0clksmpwpw91
|
|---|
| 35 | restart_file = ckpt_0clksmpwpw91.ckpt
|
|---|
| 36 | restart = no
|
|---|
| 37 | checkpoint = yes
|
|---|
| 38 | savestate = yes
|
|---|
| 39 | do_energy = yes
|
|---|
| 40 | do_gradient = no
|
|---|
| 41 | optimize = no
|
|---|
| 42 | write_pdb = no
|
|---|
| 43 | print_mole = yes
|
|---|
| 44 | print_timings = yes
|
|---|
| 45 |
|
|---|
| 46 |
|
|---|
| 47 | SCF::compute: energy accuracy = 1.0000000e-06
|
|---|
| 48 |
|
|---|
| 49 | integral intermediate storage = 15938 bytes
|
|---|
| 50 | integral cache = 15983614 bytes
|
|---|
| 51 | nuclear repulsion energy = 9.1571164826
|
|---|
| 52 |
|
|---|
| 53 | 565 integrals
|
|---|
| 54 | Total integration points = 4049
|
|---|
| 55 | Integrated electron density error = 0.000227722444
|
|---|
| 56 | iter 1 energy = -75.0567297101 delta = 7.47315e-01
|
|---|
| 57 | 565 integrals
|
|---|
| 58 | Total integration points = 4049
|
|---|
| 59 | Integrated electron density error = 0.000094810632
|
|---|
| 60 | iter 2 energy = -75.2275920204 delta = 4.61884e-01
|
|---|
| 61 | 565 integrals
|
|---|
| 62 | Total integration points = 4049
|
|---|
| 63 | Integrated electron density error = 0.000141130573
|
|---|
| 64 | iter 3 energy = -75.3356749083 delta = 1.99926e-01
|
|---|
| 65 | 565 integrals
|
|---|
| 66 | Total integration points = 11317
|
|---|
| 67 | Integrated electron density error = 0.000020203072
|
|---|
| 68 | iter 4 energy = -75.3432023440 delta = 3.86399e-02
|
|---|
| 69 | 565 integrals
|
|---|
| 70 | Total integration points = 24639
|
|---|
| 71 | Integrated electron density error = -0.000000619557
|
|---|
| 72 | iter 5 energy = -75.3432195531 delta = 1.98886e-03
|
|---|
| 73 | 565 integrals
|
|---|
| 74 | Total integration points = 46071
|
|---|
| 75 | Integrated electron density error = 0.000001555470
|
|---|
| 76 | iter 6 energy = -75.3432231676 delta = 6.76771e-05
|
|---|
| 77 | 565 integrals
|
|---|
| 78 | Total integration points = 46071
|
|---|
| 79 | Integrated electron density error = 0.000001555463
|
|---|
| 80 | iter 7 energy = -75.3432231676 delta = 1.34624e-06
|
|---|
| 81 |
|
|---|
| 82 | HOMO is 1 B2 = -0.069031
|
|---|
| 83 | LUMO is 4 A1 = 0.294535
|
|---|
| 84 |
|
|---|
| 85 | total scf energy = -75.3432231676
|
|---|
| 86 | Value of the MolecularEnergy: -75.3432231676
|
|---|
| 87 |
|
|---|
| 88 | Closed Shell Kohn-Sham (CLKS) Parameters:
|
|---|
| 89 | Function Parameters:
|
|---|
| 90 | value_accuracy = 2.200396e-07 (1.000000e-06) (computed)
|
|---|
| 91 | gradient_accuracy = 0.000000e+00 (1.000000e-06)
|
|---|
| 92 | hessian_accuracy = 0.000000e+00 (1.000000e-04)
|
|---|
| 93 |
|
|---|
| 94 | Molecule:
|
|---|
| 95 | Molecular formula: H2O
|
|---|
| 96 | molecule<Molecule>: (
|
|---|
| 97 | symmetry = c2v
|
|---|
| 98 | unit = "angstrom"
|
|---|
| 99 | { n atoms geometry }={
|
|---|
| 100 | 1 O [ 0.0000000000 0.0000000000 0.3693729400]
|
|---|
| 101 | 2 H [ 0.7839759000 0.0000000000 -0.1846864700]
|
|---|
| 102 | 3 H [ -0.7839759000 -0.0000000000 -0.1846864700]
|
|---|
| 103 | }
|
|---|
| 104 | )
|
|---|
| 105 | Atomic Masses:
|
|---|
| 106 | 15.99491 1.00783 1.00783
|
|---|
| 107 |
|
|---|
| 108 | GaussianBasisSet:
|
|---|
| 109 | nbasis = 7
|
|---|
| 110 | nshell = 4
|
|---|
| 111 | nprim = 12
|
|---|
| 112 | name = "STO-3G"
|
|---|
| 113 | SCF Parameters:
|
|---|
| 114 | maxiter = 40
|
|---|
| 115 | density_reset_frequency = 10
|
|---|
| 116 | level_shift = 0.000000
|
|---|
| 117 |
|
|---|
| 118 | CLSCF Parameters:
|
|---|
| 119 | charge = 0
|
|---|
| 120 | ndocc = 5
|
|---|
| 121 | docc = [ 3 0 1 1 ]
|
|---|
| 122 |
|
|---|
| 123 | Functional:
|
|---|
| 124 | Standard Density Functional: mPWPW91
|
|---|
| 125 | Sum of Functionals:
|
|---|
| 126 | +1.0000000000000000
|
|---|
| 127 | Object of type mPW91XFunctional
|
|---|
| 128 | +1.0000000000000000
|
|---|
| 129 | Object of type PW91CFunctional
|
|---|
| 130 | Integrator:
|
|---|
| 131 | RadialAngularIntegrator:
|
|---|
| 132 | Pruned fine grid employed
|
|---|
| 133 | The following keywords in "ckpt_0clksmpwpw91.in" were ignored:
|
|---|
| 134 | mpqc:mole:reference
|
|---|
| 135 |
|
|---|
| 136 | CPU Wall
|
|---|
| 137 | mpqc: 3.51 3.64
|
|---|
| 138 | calc: 3.46 3.58
|
|---|
| 139 | vector: 3.46 3.58
|
|---|
| 140 | density: 0.01 0.00
|
|---|
| 141 | evals: 0.00 0.00
|
|---|
| 142 | extrap: 0.00 0.01
|
|---|
| 143 | fock: 3.38 3.38
|
|---|
| 144 | accum: 0.00 0.00
|
|---|
| 145 | init pmax: 0.00 0.00
|
|---|
| 146 | integrate: 3.35 3.36
|
|---|
| 147 | local data: 0.00 0.00
|
|---|
| 148 | setup: 0.00 0.00
|
|---|
| 149 | start thread: 0.00 0.00
|
|---|
| 150 | stop thread: 0.00 0.00
|
|---|
| 151 | sum: 0.00 0.00
|
|---|
| 152 | symm: 0.01 0.00
|
|---|
| 153 | input: 0.04 0.05
|
|---|
| 154 |
|
|---|
| 155 | End Time: Sun Jan 9 18:48:22 2005
|
|---|
| 156 |
|
|---|
