| 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 18:50:30 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 |
|
|---|
| 18 | Restored <HSOSHF> from ckpt_0hsosscf.wfn
|
|---|
| 19 |
|
|---|
| 20 | Molecular formula HO
|
|---|
| 21 |
|
|---|
| 22 | MPQC options:
|
|---|
| 23 | matrixkit = <ReplSCMatrixKit>
|
|---|
| 24 | filename = ckpt_1hsosscf
|
|---|
| 25 | restart_file = ckpt_0hsosscf.wfn
|
|---|
| 26 | restart = yes
|
|---|
| 27 | checkpoint = yes
|
|---|
| 28 | savestate = yes
|
|---|
| 29 | do_energy = yes
|
|---|
| 30 | do_gradient = yes
|
|---|
| 31 | optimize = no
|
|---|
| 32 | write_pdb = no
|
|---|
| 33 | print_mole = yes
|
|---|
| 34 | print_timings = yes
|
|---|
| 35 |
|
|---|
| 36 | Value of the MolecularEnergy: -74.1458063601
|
|---|
| 37 |
|
|---|
| 38 |
|
|---|
| 39 | SCF::compute: energy accuracy = 1.0000000e-08
|
|---|
| 40 |
|
|---|
| 41 | nuclear repulsion energy = 4.2334179920
|
|---|
| 42 |
|
|---|
| 43 | 510 integrals
|
|---|
| 44 | iter 1 energy = -74.1458063601 delta = 8.86546e-01
|
|---|
| 45 | 510 integrals
|
|---|
| 46 | iter 2 energy = -74.1458063601 delta = 6.62968e-09
|
|---|
| 47 |
|
|---|
| 48 | HOMO is 3 A1 = -0.237839
|
|---|
| 49 | LUMO is 4 A1 = 0.660770
|
|---|
| 50 |
|
|---|
| 51 | total scf energy = -74.1458063601
|
|---|
| 52 |
|
|---|
| 53 | SCF::compute: gradient accuracy = 1.0000000e-06
|
|---|
| 54 |
|
|---|
| 55 | Total Gradient:
|
|---|
| 56 | 1 O 0.0000000000 0.0000000000 0.0220594870
|
|---|
| 57 | 2 H 0.0000000000 0.0000000000 -0.0220594870
|
|---|
| 58 |
|
|---|
| 59 | Gradient of the MolecularEnergy:
|
|---|
| 60 | 1 0.0000000000
|
|---|
| 61 | 2 0.0000000000
|
|---|
| 62 | 3 0.0220594870
|
|---|
| 63 | 4 0.0000000000
|
|---|
| 64 | 5 0.0000000000
|
|---|
| 65 | 6 -0.0220594870
|
|---|
| 66 |
|
|---|
| 67 | Function Parameters:
|
|---|
| 68 | value_accuracy = 4.451503e-09 (1.000000e-08) (computed)
|
|---|
| 69 | gradient_accuracy = 4.451503e-07 (1.000000e-06) (computed)
|
|---|
| 70 | hessian_accuracy = 0.000000e+00 (1.000000e-04)
|
|---|
| 71 |
|
|---|
| 72 | Molecule:
|
|---|
| 73 | Molecular formula: HO
|
|---|
| 74 | molecule<Molecule>: (
|
|---|
| 75 | symmetry = c2v
|
|---|
| 76 | unit = "angstrom"
|
|---|
| 77 | { n atoms geometry }={
|
|---|
| 78 | 1 O [ 0.0000000000 0.0000000000 0.0000000000]
|
|---|
| 79 | 2 H [ 0.0000000000 0.0000000000 1.0000000000]
|
|---|
| 80 | }
|
|---|
| 81 | )
|
|---|
| 82 | Atomic Masses:
|
|---|
| 83 | 15.99491 1.00783
|
|---|
| 84 |
|
|---|
| 85 | GaussianBasisSet:
|
|---|
| 86 | nbasis = 6
|
|---|
| 87 | nshell = 3
|
|---|
| 88 | nprim = 9
|
|---|
| 89 | name = "STO-3G"
|
|---|
| 90 | SCF Parameters:
|
|---|
| 91 | maxiter = 100
|
|---|
| 92 | density_reset_frequency = 10
|
|---|
| 93 | level_shift = 0.250000
|
|---|
| 94 |
|
|---|
| 95 | HSOSSCF Parameters:
|
|---|
| 96 | charge = 0.0000000000
|
|---|
| 97 | ndocc = 4
|
|---|
| 98 | nsocc = 1
|
|---|
| 99 | docc = [ 2 0 1 1 ]
|
|---|
| 100 | socc = [ 1 0 0 0 ]
|
|---|
| 101 |
|
|---|
| 102 | CPU Wall
|
|---|
| 103 | mpqc: 0.04 0.05
|
|---|
| 104 | calc: 0.01 0.03
|
|---|
| 105 | compute gradient: 0.00 0.01
|
|---|
| 106 | nuc rep: 0.00 0.00
|
|---|
| 107 | one electron gradient: 0.00 0.00
|
|---|
| 108 | overlap gradient: 0.00 0.00
|
|---|
| 109 | two electron gradient: 0.00 0.00
|
|---|
| 110 | vector: 0.01 0.02
|
|---|
| 111 | density: 0.00 0.00
|
|---|
| 112 | evals: 0.00 0.00
|
|---|
| 113 | extrap: 0.00 0.00
|
|---|
| 114 | fock: 0.01 0.01
|
|---|
| 115 | start thread: 0.00 0.00
|
|---|
| 116 | stop thread: 0.00 0.00
|
|---|
| 117 | input: 0.03 0.03
|
|---|
| 118 |
|
|---|
| 119 | End Time: Sun Jan 9 18:50:30 2005
|
|---|
| 120 |
|
|---|
