| 1 |
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| 2 | MPQC: Massively Parallel Quantum Chemistry
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| 3 | Version 2.1.0-alpha-gcc3
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| 4 |
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| 5 | Machine: i686-pc-linux-gnu
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| 6 | User: cljanss@aros.ca.sandia.gov
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| 7 | Start Time: Sat Apr 6 13:14:49 2002
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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 = 2).
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| 11 | Using ProcMemoryGrp for distributed shared memory.
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| 12 | Total number of processors = 2
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| 13 | Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.
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| 14 |
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| 15 | IntCoorGen: generated 3 coordinates.
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| 16 | Forming optimization coordinates:
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| 17 | SymmMolecularCoor::form_variable_coordinates()
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| 18 | expected 3 coordinates
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| 19 | found 2 variable coordinates
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| 20 | found 0 constant coordinates
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| 21 | Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-311gSS.kv.
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| 22 | Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.
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| 23 |
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| 24 | CLSCF::init: total charge = 0
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| 25 |
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| 26 | docc = [ 5 ]
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| 27 | nbasis = 7
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| 28 |
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| 29 | CLSCF::init: total charge = 0
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| 30 |
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| 31 | docc = [ 5 ]
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| 32 | nbasis = 30
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| 33 |
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| 34 | Molecular formula H2O
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| 35 |
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| 36 | MPQC options:
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| 37 | matrixkit = <ReplSCMatrixKit>
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| 38 | filename = clscf_h2ohfk6311gssc1
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| 39 | restart_file = clscf_h2ohfk6311gssc1.ckpt
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| 40 | restart = no
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| 41 | checkpoint = no
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| 42 | savestate = no
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| 43 | do_energy = yes
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| 44 | do_gradient = yes
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| 45 | optimize = no
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| 46 | write_pdb = no
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| 47 | print_mole = yes
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| 48 | print_timings = yes
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| 49 |
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| 50 | SCF::compute: energy accuracy = 1.0000000e-08
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| 51 |
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| 52 | Initializing ShellExtent
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| 53 | nshell = 13
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| 54 | ncell = 54760
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| 55 | ave nsh/cell = 1.57922
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| 56 | max nsh/cell = 13
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| 57 | integral intermediate storage = 260598 bytes
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| 58 | integral cache = 31731962 bytes
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| 59 | Projecting guess wavefunction into the present basis set
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| 60 |
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| 61 | SCF::compute: energy accuracy = 1.0000000e-06
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| 62 |
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| 63 | integral intermediate storage = 31876 bytes
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| 64 | integral cache = 31967676 bytes
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| 65 | Starting from core Hamiltonian guess
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| 66 |
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| 67 | Using symmetric orthogonalization.
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| 68 | n(SO): 7
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| 69 | Maximum orthogonalization residual = 1.9104
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| 70 | Minimum orthogonalization residual = 0.344888
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| 71 | nuclear repulsion energy = 9.1571164588
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| 72 |
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| 73 | 733 integrals
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| 74 | iter 1 energy = -74.6468200575 delta = 7.47196e-01
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| 75 | 733 integrals
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| 76 | iter 2 energy = -74.9403205745 delta = 2.23216e-01
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| 77 | 733 integrals
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| 78 | iter 3 energy = -74.9595428818 delta = 6.69340e-02
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| 79 | 733 integrals
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| 80 | iter 4 energy = -74.9606520926 delta = 2.02576e-02
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| 81 | 733 integrals
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| 82 | iter 5 energy = -74.9607020706 delta = 4.09811e-03
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| 83 | 733 integrals
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| 84 | iter 6 energy = -74.9607024821 delta = 3.66040e-04
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| 85 | 733 integrals
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| 86 | iter 7 energy = -74.9607024827 delta = 1.47732e-05
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| 87 |
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| 88 | HOMO is 5 A = -0.386942
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| 89 | LUMO is 6 A = 0.592900
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| 90 |
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| 91 | total scf energy = -74.9607024827
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| 92 |
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| 93 | Projecting the guess density.
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| 94 |
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| 95 | The number of electrons in the guess density = 10
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| 96 | Using symmetric orthogonalization.
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| 97 | n(SO): 30
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| 98 | Maximum orthogonalization residual = 4.46641
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| 99 | Minimum orthogonalization residual = 0.0188915
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| 100 | The number of electrons in the projected density = 9.99139
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| 101 |
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| 102 | nuclear repulsion energy = 9.1571164588
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| 103 |
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| 104 | Total integration points = 4049
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| 105 | Integrated electron density error = -0.000222255377
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| 106 | iter 1 energy = -75.7283928106 delta = 9.87360e-02
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| 107 | Total integration points = 11317
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| 108 | Integrated electron density error = -0.000011398750
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| 109 | iter 2 energy = -76.0314750633 delta = 3.60005e-02
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| 110 | Total integration points = 11317
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| 111 | Integrated electron density error = -0.000009739262
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| 112 | iter 3 energy = -76.0437203673 delta = 6.49018e-03
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| 113 | Total integration points = 24639
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| 114 | Integrated electron density error = -0.000004529403
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| 115 | iter 4 energy = -76.0452918417 delta = 2.49056e-03
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| 116 | Total integration points = 24639
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| 117 | Integrated electron density error = -0.000004567116
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| 118 | iter 5 energy = -76.0456219144 delta = 9.38963e-04
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| 119 | Total integration points = 24639
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| 120 | Integrated electron density error = -0.000004594702
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| 121 | iter 6 energy = -76.0456765911 delta = 5.91379e-04
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| 122 | Total integration points = 46071
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| 123 | Integrated electron density error = 0.000000485643
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| 124 | iter 7 energy = -76.0456769437 delta = 3.76481e-05
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| 125 | Total integration points = 46071
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| 126 | Integrated electron density error = 0.000000485640
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| 127 | iter 8 energy = -76.0456769851 delta = 1.26111e-05
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| 128 | Total integration points = 46071
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| 129 | Integrated electron density error = 0.000000485647
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| 130 | iter 9 energy = -76.0456769889 delta = 3.98043e-06
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| 131 | Total integration points = 46071
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| 132 | Integrated electron density error = 0.000000485642
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| 133 | iter 10 energy = -76.0456769891 delta = 9.59448e-07
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| 134 | Total integration points = 46071
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| 135 | Integrated electron density error = 0.000000485642
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| 136 | iter 11 energy = -76.0456769891 delta = 1.56483e-07
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| 137 | Total integration points = 46071
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| 138 | Integrated electron density error = 0.000000485641
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| 139 | iter 12 energy = -76.0456769891 delta = 3.11107e-08
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| 140 |
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| 141 | HOMO is 5 A = -0.497601
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| 142 | LUMO is 6 A = 0.150997
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| 143 |
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| 144 | total scf energy = -76.0456769891
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| 145 |
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| 146 | SCF::compute: gradient accuracy = 1.0000000e-06
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| 147 |
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| 148 | Initializing ShellExtent
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| 149 | nshell = 13
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| 150 | ncell = 54760
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| 151 | ave nsh/cell = 1.57922
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| 152 | max nsh/cell = 13
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| 153 | Total integration points = 46071
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| 154 | Integrated electron density error = 0.000000485476
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| 155 | Total Gradient:
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| 156 | 1 O -0.0000000000 0.0000000000 0.0142374633
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| 157 | 2 H 0.0231236022 -0.0000000000 -0.0071187317
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| 158 | 3 H -0.0231236022 -0.0000000000 -0.0071187317
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| 159 |
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| 160 | Value of the MolecularEnergy: -76.0456769891
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| 161 |
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| 162 |
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| 163 | Gradient of the MolecularEnergy:
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| 164 | 1 -0.0160090370
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| 165 | 2 0.0314279296
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| 166 |
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| 167 | Closed Shell Kohn-Sham (CLKS) Parameters:
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| 168 | Function Parameters:
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| 169 | value_accuracy = 9.361855e-09 (1.000000e-08) (computed)
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| 170 | gradient_accuracy = 9.361855e-07 (1.000000e-06) (computed)
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| 171 | hessian_accuracy = 0.000000e+00 (1.000000e-04)
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| 172 |
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| 173 | Molecular Coordinates:
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| 174 | IntMolecularCoor Parameters:
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| 175 | update_bmat = no
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| 176 | scale_bonds = 1.0000000000
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| 177 | scale_bends = 1.0000000000
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| 178 | scale_tors = 1.0000000000
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| 179 | scale_outs = 1.0000000000
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| 180 | symmetry_tolerance = 1.000000e-05
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| 181 | simple_tolerance = 1.000000e-03
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| 182 | coordinate_tolerance = 1.000000e-07
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| 183 | have_fixed_values = 0
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| 184 | max_update_steps = 100
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| 185 | max_update_disp = 0.500000
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| 186 | have_fixed_values = 0
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| 187 |
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| 188 | Molecular formula: H2O
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| 189 | molecule<Molecule>: (
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| 190 | symmetry = c1
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| 191 | unit = "angstrom"
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| 192 | { n atoms geometry }={
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| 193 | 1 O [ 0.0000000000 0.0000000000 0.3693729440]
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| 194 | 2 H [ 0.7839758990 0.0000000000 -0.1846864720]
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| 195 | 3 H [ -0.7839758990 0.0000000000 -0.1846864720]
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| 196 | }
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| 197 | )
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| 198 | Atomic Masses:
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| 199 | 15.99491 1.00783 1.00783
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| 200 |
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| 201 | Bonds:
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| 202 | STRE s1 0.96000 1 2 O-H
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| 203 | STRE s2 0.96000 1 3 O-H
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| 204 | Bends:
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| 205 | BEND b1 109.50000 2 1 3 H-O-H
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| 206 |
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| 207 | SymmMolecularCoor Parameters:
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| 208 | change_coordinates = no
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| 209 | transform_hessian = yes
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| 210 | max_kappa2 = 10.000000
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| 211 |
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| 212 | GaussianBasisSet:
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| 213 | nbasis = 30
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| 214 | nshell = 13
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| 215 | nprim = 24
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| 216 | name = "6-311G**"
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| 217 | Natural Population Analysis:
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| 218 | n atom charge ne(S) ne(P) ne(D)
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| 219 | 1 O -0.905149 3.736351 5.161302 0.007496
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| 220 | 2 H 0.452574 0.544600 0.002825
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| 221 | 3 H 0.452574 0.544600 0.002825
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| 222 |
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| 223 | SCF Parameters:
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| 224 | maxiter = 40
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| 225 | density_reset_frequency = 10
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| 226 | level_shift = 0.000000
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| 227 |
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| 228 | CLSCF Parameters:
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| 229 | charge = 0.0000000000
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| 230 | ndocc = 5
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| 231 | docc = [ 5 ]
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| 232 |
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| 233 | Functional:
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| 234 | Standard Density Functional: HFK
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| 235 | Sum of Functionals:
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| 236 | Integrator:
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| 237 | RadialAngularIntegrator:
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| 238 | Pruned fine grid employed
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| 239 | The following keywords in "clscf_h2ohfk6311gssc1.in" were ignored:
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| 240 | mpqc:mole:guess_wavefunction:multiplicity
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| 241 | mpqc:mole:multiplicity
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| 242 |
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| 243 | CPU Wall
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| 244 | mpqc: 7.36 8.10
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| 245 | NAO: 0.01 0.01
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| 246 | calc: 7.20 7.95
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| 247 | compute gradient: 2.32 2.66
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| 248 | nuc rep: 0.00 0.00
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| 249 | one electron gradient: 0.02 0.02
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| 250 | overlap gradient: 0.00 0.01
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| 251 | two electron gradient: 2.30 2.63
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| 252 | grad: 2.30 2.63
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| 253 | integrate: 1.80 2.10
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| 254 | two-body: 0.26 0.29
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| 255 | contribution: 0.15 0.19
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| 256 | start thread: 0.15 0.15
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| 257 | stop thread: 0.00 0.04
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| 258 | setup: 0.11 0.10
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| 259 | vector: 4.88 5.29
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| 260 | density: 0.00 0.01
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| 261 | evals: 0.02 0.02
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| 262 | extrap: 0.01 0.02
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| 263 | fock: 4.56 4.94
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| 264 | accum: 0.00 0.00
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| 265 | init pmax: 0.00 0.00
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| 266 | integrate: 4.37 4.69
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| 267 | local data: 0.00 0.00
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| 268 | setup: 0.00 0.00
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| 269 | start thread: 0.19 0.21
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| 270 | stop thread: 0.00 0.03
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| 271 | sum: 0.00 0.00
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| 272 | symm: 0.00 0.00
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| 273 | vector: 0.02 0.02
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| 274 | density: 0.00 0.00
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| 275 | evals: 0.00 0.00
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| 276 | extrap: 0.00 0.00
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| 277 | fock: 0.01 0.01
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| 278 | accum: 0.00 0.00
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| 279 | ao_gmat: 0.01 0.01
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| 280 | start thread: 0.01 0.00
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| 281 | stop thread: 0.00 0.00
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| 282 | init pmax: 0.00 0.00
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| 283 | local data: 0.00 0.00
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| 284 | setup: 0.00 0.00
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| 285 | sum: 0.00 0.00
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| 286 | symm: 0.00 0.00
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| 287 | input: 0.14 0.14
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| 288 |
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| 289 | End Time: Sat Apr 6 13:14:57 2002
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| 290 |
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