| 1 |
|
|---|
| 2 | MPQC: Massively Parallel Quantum Chemistry
|
|---|
| 3 | Version 2.3.0-alpha
|
|---|
| 4 |
|
|---|
| 5 | Machine: i686-pc-linux-gnu
|
|---|
| 6 | User: cljanss@n111
|
|---|
| 7 | Start Time: Sun Jan 9 18:49:19 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 | IntCoorGen: generated 1 coordinates.
|
|---|
| 19 | Forming optimization coordinates:
|
|---|
| 20 | SymmMolecularCoor::form_variable_coordinates()
|
|---|
| 21 | expected 0 coordinates
|
|---|
| 22 | found 1 variable coordinates
|
|---|
| 23 | found 0 constant coordinates
|
|---|
| 24 | Reading file /home/cljanss/src/SC/lib/basis/6-311g.kv.
|
|---|
| 25 | Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.
|
|---|
| 26 |
|
|---|
| 27 | CLSCF::init: total charge = 0
|
|---|
| 28 |
|
|---|
| 29 | Starting from core Hamiltonian guess
|
|---|
| 30 |
|
|---|
| 31 | Using symmetric orthogonalization.
|
|---|
| 32 | n(basis): 6 0 2 2
|
|---|
| 33 | Maximum orthogonalization residual = 1.6345
|
|---|
| 34 | Minimum orthogonalization residual = 0.420528
|
|---|
| 35 | docc = [ 5 0 1 1 ]
|
|---|
| 36 | nbasis = 10
|
|---|
| 37 |
|
|---|
| 38 | CLSCF::init: total charge = 0
|
|---|
| 39 |
|
|---|
| 40 | Projecting guess wavefunction into the present basis set
|
|---|
| 41 |
|
|---|
| 42 | SCF::compute: energy accuracy = 1.0000000e-06
|
|---|
| 43 |
|
|---|
| 44 | integral intermediate storage = 15938 bytes
|
|---|
| 45 | integral cache = 31983182 bytes
|
|---|
| 46 | nuclear repulsion energy = 4.1692752952
|
|---|
| 47 |
|
|---|
| 48 | 2662 integrals
|
|---|
| 49 | iter 1 energy = -239.2358205773 delta = 7.21225e-01
|
|---|
| 50 | 2657 integrals
|
|---|
| 51 | iter 2 energy = -239.4917286154 delta = 1.77776e-01
|
|---|
| 52 | 2662 integrals
|
|---|
| 53 | iter 3 energy = -239.4957148813 delta = 2.36302e-02
|
|---|
| 54 | 2662 integrals
|
|---|
| 55 | iter 4 energy = -239.4957563010 delta = 2.34027e-03
|
|---|
| 56 | 2653 integrals
|
|---|
| 57 | iter 5 energy = -239.4957570653 delta = 2.54080e-04
|
|---|
| 58 | 2662 integrals
|
|---|
| 59 | iter 6 energy = -239.4957568385 delta = 2.26459e-05
|
|---|
| 60 |
|
|---|
| 61 | HOMO is 5 A1 = -0.133109
|
|---|
| 62 | LUMO is 2 B1 = 0.366404
|
|---|
| 63 |
|
|---|
| 64 | total scf energy = -239.4957568385
|
|---|
| 65 |
|
|---|
| 66 | Projecting the guess density.
|
|---|
| 67 |
|
|---|
| 68 | The number of electrons in the guess density = 14
|
|---|
| 69 | Using symmetric orthogonalization.
|
|---|
| 70 | n(basis): 14 0 5 5
|
|---|
| 71 | Maximum orthogonalization residual = 3.80344
|
|---|
| 72 | Minimum orthogonalization residual = 0.0336265
|
|---|
| 73 | The number of electrons in the projected density = 13.9774
|
|---|
| 74 |
|
|---|
| 75 | docc = [ 5 0 1 1 ]
|
|---|
| 76 | nbasis = 24
|
|---|
| 77 |
|
|---|
| 78 | Molecular formula HAl
|
|---|
| 79 |
|
|---|
| 80 | MPQC options:
|
|---|
| 81 | matrixkit = <ReplSCMatrixKit>
|
|---|
| 82 | filename = basis2_alhscf6311gc2v
|
|---|
| 83 | restart_file = basis2_alhscf6311gc2v.ckpt
|
|---|
| 84 | restart = no
|
|---|
| 85 | checkpoint = no
|
|---|
| 86 | savestate = no
|
|---|
| 87 | do_energy = yes
|
|---|
| 88 | do_gradient = yes
|
|---|
| 89 | optimize = no
|
|---|
| 90 | write_pdb = no
|
|---|
| 91 | print_mole = yes
|
|---|
| 92 | print_timings = yes
|
|---|
| 93 |
|
|---|
| 94 |
|
|---|
| 95 | SCF::compute: energy accuracy = 1.0000000e-08
|
|---|
| 96 |
|
|---|
| 97 | integral intermediate storage = 45841 bytes
|
|---|
| 98 | integral cache = 31949359 bytes
|
|---|
| 99 | nuclear repulsion energy = 4.1692752952
|
|---|
| 100 |
|
|---|
| 101 | 47360 integrals
|
|---|
| 102 | iter 1 energy = -242.1565423165 delta = 2.25061e-01
|
|---|
| 103 | 46652 integrals
|
|---|
| 104 | iter 2 energy = -242.4366708711 delta = 1.00918e-01
|
|---|
| 105 | 49839 integrals
|
|---|
| 106 | iter 3 energy = -242.4437743957 delta = 1.98755e-02
|
|---|
| 107 | 47788 integrals
|
|---|
| 108 | iter 4 energy = -242.4442134419 delta = 4.96310e-03
|
|---|
| 109 | 50284 integrals
|
|---|
| 110 | iter 5 energy = -242.4442411054 delta = 1.17186e-03
|
|---|
| 111 | 48149 integrals
|
|---|
| 112 | iter 6 energy = -242.4442434518 delta = 3.24012e-04
|
|---|
| 113 | 50416 integrals
|
|---|
| 114 | iter 7 energy = -242.4442436246 delta = 1.07931e-04
|
|---|
| 115 | 50435 integrals
|
|---|
| 116 | iter 8 energy = -242.4442436254 delta = 6.95827e-06
|
|---|
| 117 | 48337 integrals
|
|---|
| 118 | iter 9 energy = -242.4442436254 delta = 2.23427e-06
|
|---|
| 119 | 50444 integrals
|
|---|
| 120 | iter 10 energy = -242.4442436255 delta = 3.60063e-07
|
|---|
| 121 | 47611 integrals
|
|---|
| 122 | iter 11 energy = -242.4442436255 delta = 4.45474e-08
|
|---|
| 123 |
|
|---|
| 124 | HOMO is 5 A1 = -0.284578
|
|---|
| 125 | LUMO is 2 B1 = 0.021161
|
|---|
| 126 |
|
|---|
| 127 | total scf energy = -242.4442436255
|
|---|
| 128 |
|
|---|
| 129 | SCF::compute: gradient accuracy = 1.0000000e-06
|
|---|
| 130 |
|
|---|
| 131 | Total Gradient:
|
|---|
| 132 | 1 Al 0.0000000000 0.0000000000 0.0021390559
|
|---|
| 133 | 2 H 0.0000000000 0.0000000000 -0.0021390559
|
|---|
| 134 | Value of the MolecularEnergy: -242.4442436255
|
|---|
| 135 |
|
|---|
| 136 |
|
|---|
| 137 | Gradient of the MolecularEnergy:
|
|---|
| 138 | 1 -0.0021390559
|
|---|
| 139 |
|
|---|
| 140 | Function Parameters:
|
|---|
| 141 | value_accuracy = 4.258099e-09 (1.000000e-08) (computed)
|
|---|
| 142 | gradient_accuracy = 4.258099e-07 (1.000000e-06) (computed)
|
|---|
| 143 | hessian_accuracy = 0.000000e+00 (1.000000e-04)
|
|---|
| 144 |
|
|---|
| 145 | Molecular Coordinates:
|
|---|
| 146 | IntMolecularCoor Parameters:
|
|---|
| 147 | update_bmat = no
|
|---|
| 148 | scale_bonds = 1.0000000000
|
|---|
| 149 | scale_bends = 1.0000000000
|
|---|
| 150 | scale_tors = 1.0000000000
|
|---|
| 151 | scale_outs = 1.0000000000
|
|---|
| 152 | symmetry_tolerance = 1.000000e-05
|
|---|
| 153 | simple_tolerance = 1.000000e-03
|
|---|
| 154 | coordinate_tolerance = 1.000000e-07
|
|---|
| 155 | have_fixed_values = 0
|
|---|
| 156 | max_update_steps = 100
|
|---|
| 157 | max_update_disp = 0.500000
|
|---|
| 158 | have_fixed_values = 0
|
|---|
| 159 |
|
|---|
| 160 | Molecular formula: HAl
|
|---|
| 161 | molecule<Molecule>: (
|
|---|
| 162 | symmetry = c2v
|
|---|
| 163 | unit = "angstrom"
|
|---|
| 164 | { n atoms geometry }={
|
|---|
| 165 | 1 Al [ 0.0000000000 0.0000000000 0.0000000000]
|
|---|
| 166 | 2 H [ 0.0000000000 0.0000000000 1.6500000000]
|
|---|
| 167 | }
|
|---|
| 168 | )
|
|---|
| 169 | Atomic Masses:
|
|---|
| 170 | 26.98154 1.00783
|
|---|
| 171 |
|
|---|
| 172 | Bonds:
|
|---|
| 173 | STRE s1 1.65000 1 2 Al-H
|
|---|
| 174 |
|
|---|
| 175 | SymmMolecularCoor Parameters:
|
|---|
| 176 | change_coordinates = no
|
|---|
| 177 | transform_hessian = yes
|
|---|
| 178 | max_kappa2 = 10.000000
|
|---|
| 179 |
|
|---|
| 180 | GaussianBasisSet:
|
|---|
| 181 | nbasis = 24
|
|---|
| 182 | nshell = 14
|
|---|
| 183 | nprim = 27
|
|---|
| 184 | name = "6-311G"
|
|---|
| 185 | Natural Population Analysis:
|
|---|
| 186 | n atom charge ne(S) ne(P)
|
|---|
| 187 | 1 Al 0.625676 5.856293 6.518031
|
|---|
| 188 | 2 H -0.625676 1.625676
|
|---|
| 189 |
|
|---|
| 190 | SCF Parameters:
|
|---|
| 191 | maxiter = 40
|
|---|
| 192 | density_reset_frequency = 10
|
|---|
| 193 | level_shift = 0.000000
|
|---|
| 194 |
|
|---|
| 195 | CLSCF Parameters:
|
|---|
| 196 | charge = 0.0000000000
|
|---|
| 197 | ndocc = 7
|
|---|
| 198 | docc = [ 5 0 1 1 ]
|
|---|
| 199 |
|
|---|
| 200 | The following keywords in "basis2_alhscf6311gc2v.in" were ignored:
|
|---|
| 201 | mpqc:mole:guess_wavefunction:multiplicity
|
|---|
| 202 | mpqc:mole:multiplicity
|
|---|
| 203 |
|
|---|
| 204 | CPU Wall
|
|---|
| 205 | mpqc: 0.36 0.37
|
|---|
| 206 | NAO: 0.01 0.02
|
|---|
| 207 | calc: 0.24 0.24
|
|---|
| 208 | compute gradient: 0.06 0.06
|
|---|
| 209 | nuc rep: 0.00 0.00
|
|---|
| 210 | one electron gradient: 0.00 0.01
|
|---|
| 211 | overlap gradient: 0.00 0.00
|
|---|
| 212 | two electron gradient: 0.06 0.05
|
|---|
| 213 | contribution: 0.04 0.04
|
|---|
| 214 | start thread: 0.04 0.03
|
|---|
| 215 | stop thread: 0.00 0.00
|
|---|
| 216 | setup: 0.02 0.02
|
|---|
| 217 | vector: 0.18 0.18
|
|---|
| 218 | density: 0.00 0.00
|
|---|
| 219 | evals: 0.00 0.01
|
|---|
| 220 | extrap: 0.00 0.01
|
|---|
| 221 | fock: 0.16 0.15
|
|---|
| 222 | accum: 0.00 0.00
|
|---|
| 223 | ao_gmat: 0.10 0.10
|
|---|
| 224 | start thread: 0.10 0.10
|
|---|
| 225 | stop thread: 0.00 0.00
|
|---|
| 226 | init pmax: 0.01 0.00
|
|---|
| 227 | local data: 0.02 0.00
|
|---|
| 228 | setup: 0.01 0.02
|
|---|
| 229 | sum: 0.00 0.00
|
|---|
| 230 | symm: 0.02 0.02
|
|---|
| 231 | input: 0.11 0.11
|
|---|
| 232 | vector: 0.02 0.03
|
|---|
| 233 | density: 0.00 0.00
|
|---|
| 234 | evals: 0.01 0.00
|
|---|
| 235 | extrap: 0.01 0.00
|
|---|
| 236 | fock: 0.00 0.02
|
|---|
| 237 | accum: 0.00 0.00
|
|---|
| 238 | ao_gmat: 0.00 0.00
|
|---|
| 239 | start thread: 0.00 0.00
|
|---|
| 240 | stop thread: 0.00 0.00
|
|---|
| 241 | init pmax: 0.00 0.00
|
|---|
| 242 | local data: 0.00 0.00
|
|---|
| 243 | setup: 0.00 0.00
|
|---|
| 244 | sum: 0.00 0.00
|
|---|
| 245 | symm: 0.00 0.00
|
|---|
| 246 |
|
|---|
| 247 | End Time: Sun Jan 9 18:49:20 2005
|
|---|
| 248 |
|
|---|
