| 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@n74
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| 7 | Start Time: Sun Jan 9 18:51:05 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 |
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| 18 | IntCoorGen: generated 1 coordinates.
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| 19 | Forming optimization coordinates:
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| 20 | SymmMolecularCoor::form_variable_coordinates()
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| 21 | expected 0 coordinates
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| 22 | found 1 variable coordinates
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| 23 | found 0 constant coordinates
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| 24 | Reading file /home/cljanss/src/SC/lib/basis/6-31gS.kv.
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| 25 | Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.
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| 26 |
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| 27 | CLSCF::init: total charge = 0
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| 28 |
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| 29 | Starting from core Hamiltonian guess
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| 30 |
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| 31 | Using symmetric orthogonalization.
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| 32 | n(basis): 6 0 2 2
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| 33 | Maximum orthogonalization residual = 1.63342
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| 34 | Minimum orthogonalization residual = 0.421445
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| 35 | docc = [ 5 0 1 1 ]
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| 36 | nbasis = 10
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| 37 |
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| 38 | CLSCF::init: total charge = 0
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| 39 |
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| 40 | Projecting guess wavefunction into the present basis set
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| 41 |
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| 42 | SCF::compute: energy accuracy = 1.0000000e-06
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| 43 |
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| 44 | integral intermediate storage = 15938 bytes
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| 45 | integral cache = 31983182 bytes
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| 46 | nuclear repulsion energy = 4.1636329417
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| 47 |
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| 48 | 2662 integrals
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| 49 | iter 1 energy = -239.2351043843 delta = 7.21294e-01
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| 50 | 2657 integrals
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| 51 | iter 2 energy = -239.4916052206 delta = 1.78023e-01
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| 52 | 2662 integrals
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| 53 | iter 3 energy = -239.4955765602 delta = 2.35408e-02
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| 54 | 2662 integrals
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| 55 | iter 4 energy = -239.4956179435 delta = 2.33572e-03
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| 56 | 2653 integrals
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| 57 | iter 5 energy = -239.4956187044 delta = 2.53407e-04
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| 58 | 2662 integrals
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| 59 | iter 6 energy = -239.4956184793 delta = 2.27491e-05
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| 60 |
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| 61 | HOMO is 5 A1 = -0.133155
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| 62 | LUMO is 2 B1 = 0.366284
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| 63 |
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| 64 | total scf energy = -239.4956184793
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| 65 |
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| 66 | Projecting the guess density.
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| 67 |
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| 68 | The number of electrons in the guess density = 14
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| 69 | Using symmetric orthogonalization.
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| 70 | n(basis): 12 1 4 4
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| 71 | Maximum orthogonalization residual = 3.94652
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| 72 | Minimum orthogonalization residual = 0.0108681
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| 73 | The number of electrons in the projected density = 13.9542
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| 74 |
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| 75 | docc = [ 5 0 1 1 ]
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| 76 | nbasis = 21
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| 77 |
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| 78 | Molecular formula HAl
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| 79 |
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| 80 | MPQC options:
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| 81 | matrixkit = <ReplSCMatrixKit>
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| 82 | filename = dft_alhhfsultrafine631gsc2v
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| 83 | restart_file = dft_alhhfsultrafine631gsc2v.ckpt
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| 84 | restart = no
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| 85 | checkpoint = no
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| 86 | savestate = no
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| 87 | do_energy = yes
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| 88 | do_gradient = yes
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| 89 | optimize = no
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| 90 | write_pdb = no
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| 91 | print_mole = yes
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| 92 | print_timings = yes
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| 93 |
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| 94 |
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| 95 | SCF::compute: energy accuracy = 1.0000000e-08
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| 96 |
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| 97 | integral intermediate storage = 122628 bytes
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| 98 | integral cache = 31873676 bytes
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| 99 | nuclear repulsion energy = 4.1636329417
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| 100 |
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| 101 | 37250 integrals
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| 102 | Total integration points = 4340
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| 103 | Integrated electron density error = -0.000109780021
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| 104 | iter 1 energy = -240.6718027010 delta = 4.59337e-01
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| 105 | 37209 integrals
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| 106 | Total integration points = 4340
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| 107 | Integrated electron density error = -0.000127369417
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| 108 | iter 2 energy = -240.8304030562 delta = 3.16263e-01
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| 109 | 37257 integrals
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| 110 | Total integration points = 11040
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| 111 | Integrated electron density error = -0.000047297913
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| 112 | iter 3 energy = -240.8511441624 delta = 7.34851e-02
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| 113 | 37214 integrals
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| 114 | Total integration points = 11040
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| 115 | Integrated electron density error = -0.000034942379
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| 116 | iter 4 energy = -240.8637426839 delta = 3.28462e-02
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| 117 | 37182 integrals
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| 118 | Total integration points = 11040
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| 119 | Integrated electron density error = -0.000038811448
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| 120 | iter 5 energy = -240.8650452872 delta = 1.08641e-02
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| 121 | 37257 integrals
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| 122 | Total integration points = 23070
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| 123 | Integrated electron density error = -0.000000373016
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| 124 | iter 6 energy = -240.8654184226 delta = 3.54113e-03
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| 125 | 37257 integrals
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| 126 | Total integration points = 40636
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| 127 | Integrated electron density error = 0.000000015081
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| 128 | iter 7 energy = -240.8654144132 delta = 1.84573e-04
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| 129 | 37196 integrals
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| 130 | Total integration points = 40636
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| 131 | Integrated electron density error = 0.000000015094
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| 132 | iter 8 energy = -240.8654144336 delta = 2.40095e-05
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| 133 | 37257 integrals
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| 134 | Total integration points = 244840
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| 135 | Integrated electron density error = -0.000000000219
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| 136 | iter 9 energy = -240.8654144351 delta = 2.33544e-06
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| 137 | 37214 integrals
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| 138 | Total integration points = 244840
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| 139 | Integrated electron density error = -0.000000000218
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| 140 | iter 10 energy = -240.8654144351 delta = 1.18053e-06
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| 141 | 37257 integrals
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| 142 | Total integration points = 244840
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| 143 | Integrated electron density error = -0.000000000217
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| 144 | iter 11 energy = -240.8654144351 delta = 2.09545e-08
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| 145 |
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| 146 | HOMO is 5 A1 = -0.138255
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| 147 | LUMO is 2 B1 = -0.063304
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| 148 |
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| 149 | total scf energy = -240.8654144351
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| 150 |
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| 151 | SCF::compute: gradient accuracy = 1.0000000e-06
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| 152 |
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| 153 | Total integration points = 244840
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| 154 | Integrated electron density error = -0.000000000545
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| 155 | Total Gradient:
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| 156 | 1 Al 0.0000000000 0.0000000000 0.0134909510
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| 157 | 2 H -0.0000000000 -0.0000000000 -0.0134909510
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| 158 | Value of the MolecularEnergy: -240.8654144351
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| 159 |
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| 160 |
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| 161 | Gradient of the MolecularEnergy:
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| 162 | 1 -0.0134909510
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| 163 |
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| 164 | Closed Shell Kohn-Sham (CLKS) Parameters:
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| 165 | Function Parameters:
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| 166 | value_accuracy = 6.816038e-09 (1.000000e-08) (computed)
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| 167 | gradient_accuracy = 6.816038e-07 (1.000000e-06) (computed)
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| 168 | hessian_accuracy = 0.000000e+00 (1.000000e-04)
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| 169 |
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| 170 | Molecular Coordinates:
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| 171 | IntMolecularCoor Parameters:
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| 172 | update_bmat = no
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| 173 | scale_bonds = 1.0000000000
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| 174 | scale_bends = 1.0000000000
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| 175 | scale_tors = 1.0000000000
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| 176 | scale_outs = 1.0000000000
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| 177 | symmetry_tolerance = 1.000000e-05
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| 178 | simple_tolerance = 1.000000e-03
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| 179 | coordinate_tolerance = 1.000000e-07
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| 180 | have_fixed_values = 0
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| 181 | max_update_steps = 100
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| 182 | max_update_disp = 0.500000
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| 183 | have_fixed_values = 0
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| 184 |
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| 185 | Molecular formula: HAl
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| 186 | molecule<Molecule>: (
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| 187 | symmetry = c2v
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| 188 | unit = "angstrom"
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| 189 | { n atoms geometry }={
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| 190 | 1 Al [ 0.0000000000 0.0000000000 -0.0011180000]
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| 191 | 2 H [ 0.0000000000 0.0000000000 1.6511180000]
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| 192 | }
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| 193 | )
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| 194 | Atomic Masses:
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| 195 | 26.98154 1.00783
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| 196 |
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| 197 | Bonds:
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| 198 | STRE s1 1.65224 1 2 Al-H
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| 199 |
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| 200 | SymmMolecularCoor Parameters:
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| 201 | change_coordinates = no
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| 202 | transform_hessian = yes
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| 203 | max_kappa2 = 10.000000
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| 204 |
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| 205 | GaussianBasisSet:
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| 206 | nbasis = 21
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| 207 | nshell = 7
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| 208 | nprim = 21
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| 209 | name = "6-31G*"
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| 210 | Natural Population Analysis:
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| 211 | n atom charge ne(S) ne(P) ne(D)
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| 212 | 1 Al 0.559048 5.903411 6.529193 0.008348
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| 213 | 2 H -0.559048 1.559048
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| 214 |
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| 215 | SCF Parameters:
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| 216 | maxiter = 40
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| 217 | density_reset_frequency = 10
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| 218 | level_shift = 0.000000
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| 219 |
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| 220 | CLSCF Parameters:
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| 221 | charge = 0.0000000000
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| 222 | ndocc = 7
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| 223 | docc = [ 5 0 1 1 ]
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| 224 |
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| 225 | Functional:
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| 226 | Standard Density Functional: HFS
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| 227 | Sum of Functionals:
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| 228 | +1.0000000000000000
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| 229 | Object of type SlaterXFunctional
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| 230 | Integrator:
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| 231 | RadialAngularIntegrator:
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| 232 | Pruned ultrafine grid employed
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| 233 | The following keywords in "dft_alhhfsultrafine631gsc2v.in" were ignored:
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| 234 | mpqc:mole:guess_wavefunction:multiplicity
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| 235 | mpqc:mole:multiplicity
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| 236 |
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| 237 | CPU Wall
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| 238 | mpqc: 7.71 7.71
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| 239 | NAO: 0.01 0.01
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| 240 | calc: 7.59 7.59
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| 241 | compute gradient: 2.73 2.74
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| 242 | nuc rep: 0.00 0.00
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| 243 | one electron gradient: 0.00 0.01
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| 244 | overlap gradient: 0.00 0.00
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| 245 | two electron gradient: 2.73 2.73
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| 246 | grad: 2.73 2.73
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| 247 | integrate: 2.50 2.50
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| 248 | two-body: 0.08 0.08
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| 249 | contribution: 0.02 0.02
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| 250 | start thread: 0.02 0.02
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| 251 | stop thread: 0.00 0.00
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| 252 | setup: 0.06 0.05
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| 253 | vector: 4.86 4.85
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| 254 | density: 0.00 0.00
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| 255 | evals: 0.00 0.01
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| 256 | extrap: 0.01 0.01
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| 257 | fock: 4.68 4.67
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| 258 | accum: 0.00 0.00
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| 259 | init pmax: 0.00 0.00
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| 260 | integrate: 4.46 4.50
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| 261 | local data: 0.00 0.00
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| 262 | setup: 0.02 0.01
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| 263 | start thread: 0.11 0.11
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| 264 | stop thread: 0.00 0.00
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| 265 | sum: 0.00 0.00
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| 266 | symm: 0.04 0.01
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| 267 | input: 0.10 0.10
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| 268 | vector: 0.02 0.02
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| 269 | density: 0.01 0.00
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| 270 | evals: 0.00 0.00
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| 271 | extrap: 0.00 0.00
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| 272 | fock: 0.01 0.01
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| 273 | accum: 0.00 0.00
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| 274 | ao_gmat: 0.01 0.00
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| 275 | start thread: 0.01 0.00
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| 276 | stop thread: 0.00 0.00
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| 277 | init pmax: 0.00 0.00
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| 278 | local data: 0.00 0.00
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| 279 | setup: 0.00 0.00
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| 280 | sum: 0.00 0.00
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| 281 | symm: 0.00 0.00
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| 282 |
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| 283 | End Time: Sun Jan 9 18:51:12 2005
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| 284 |
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