| 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@n99
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| 7 | Start Time: Sun Jan 9 18:48:05 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/pc-3.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 = 1.70692
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| 34 | Minimum orthogonalization residual = 0.34449
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| 35 | docc = [ 5 0 2 2 ]
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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 = 7.1815214925
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| 47 |
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| 48 | 2662 integrals
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| 49 | iter 1 energy = -455.0232590066 delta = 8.54197e-01
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| 50 | 2645 integrals
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| 51 | iter 2 energy = -455.1281983259 delta = 1.16645e-01
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| 52 | 2662 integrals
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| 53 | iter 3 energy = -455.1328904425 delta = 2.63318e-02
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| 54 | 2661 integrals
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| 55 | iter 4 energy = -455.1329545112 delta = 3.03869e-03
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| 56 | 2662 integrals
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| 57 | iter 5 energy = -455.1329555818 delta = 1.87396e-04
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| 58 | 2662 integrals
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| 59 | iter 6 energy = -455.1329555821 delta = 6.71550e-06
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| 60 |
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| 61 | HOMO is 2 B2 = -0.424948
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| 62 | LUMO is 6 A1 = 0.419837
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| 63 |
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| 64 | total scf energy = -455.1329555821
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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 = 18
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| 69 | Using symmetric orthogonalization.
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| 70 | n(basis): 41 11 23 23
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| 71 | Maximum orthogonalization residual = 5.48863
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| 72 | Minimum orthogonalization residual = 0.000549083
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| 73 | The number of electrons in the projected density = 17.9795
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| 74 |
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| 75 | docc = [ 5 0 2 2 ]
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| 76 | nbasis = 98
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| 77 |
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| 78 | Molecular formula HCl
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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 = basis2_hclscfpc3c2v
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| 83 | restart_file = basis2_hclscfpc3c2v.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 = 3494369 bytes
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| 98 | integral cache = 28428015 bytes
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| 99 | nuclear repulsion energy = 7.1815214925
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| 100 |
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| 101 | 12218814 integrals
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| 102 | iter 1 energy = -459.8056673740 delta = 7.31804e-02
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| 103 | 12615124 integrals
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| 104 | iter 2 energy = -460.0953257586 delta = 1.81710e-02
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| 105 | 12562088 integrals
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| 106 | iter 3 energy = -460.1059060960 delta = 2.99719e-03
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| 107 | 12662456 integrals
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| 108 | iter 4 energy = -460.1068483720 delta = 6.75143e-04
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| 109 | 12610228 integrals
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| 110 | iter 5 energy = -460.1069583774 delta = 2.23980e-04
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| 111 | 12694752 integrals
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| 112 | iter 6 energy = -460.1069657349 delta = 4.96977e-05
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| 113 | 12610755 integrals
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| 114 | iter 7 energy = -460.1069666754 delta = 2.30802e-05
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| 115 | 12720432 integrals
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| 116 | iter 8 energy = -460.1069666895 delta = 2.09644e-06
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| 117 | 12620494 integrals
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| 118 | iter 9 energy = -460.1069666942 delta = 1.45630e-06
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| 119 | 12580786 integrals
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| 120 | iter 10 energy = -460.1069666945 delta = 3.39901e-07
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| 121 | 12734562 integrals
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| 122 | iter 11 energy = -460.1069666945 delta = 1.45448e-07
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| 123 | 12593098 integrals
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| 124 | iter 12 energy = -460.1069666945 delta = 3.39280e-08
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| 125 |
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| 126 | HOMO is 2 B1 = -0.477394
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| 127 | LUMO is 6 A1 = 0.071277
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| 128 |
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| 129 | total scf energy = -460.1069666945
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| 130 |
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| 131 | SCF::compute: gradient accuracy = 1.0000000e-06
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| 132 |
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| 133 | Total Gradient:
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| 134 | 1 H 0.0000000000 0.0000000000 -0.0084613273
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| 135 | 2 Cl 0.0000000000 0.0000000000 0.0084613273
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| 136 | Value of the MolecularEnergy: -460.1069666945
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| 137 |
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| 138 |
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| 139 | Gradient of the MolecularEnergy:
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| 140 | 1 -0.0084613273
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| 141 |
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| 142 | Function Parameters:
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| 143 | value_accuracy = 1.446703e-09 (1.000000e-08) (computed)
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| 144 | gradient_accuracy = 1.446703e-07 (1.000000e-06) (computed)
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| 145 | hessian_accuracy = 0.000000e+00 (1.000000e-04)
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| 146 |
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| 147 | Molecular Coordinates:
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| 148 | IntMolecularCoor Parameters:
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| 149 | update_bmat = no
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| 150 | scale_bonds = 1.0000000000
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| 151 | scale_bends = 1.0000000000
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| 152 | scale_tors = 1.0000000000
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| 153 | scale_outs = 1.0000000000
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| 154 | symmetry_tolerance = 1.000000e-05
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| 155 | simple_tolerance = 1.000000e-03
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| 156 | coordinate_tolerance = 1.000000e-07
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| 157 | have_fixed_values = 0
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| 158 | max_update_steps = 100
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| 159 | max_update_disp = 0.500000
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| 160 | have_fixed_values = 0
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| 161 |
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| 162 | Molecular formula: HCl
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| 163 | molecule<Molecule>: (
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| 164 | symmetry = c2v
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| 165 | unit = "angstrom"
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| 166 | { n atoms geometry }={
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| 167 | 1 H [ 0.0000000000 0.0000000000 0.6263305932]
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| 168 | 2 Cl [ 0.0000000000 0.0000000000 -0.6263305932]
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| 169 | }
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| 170 | )
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| 171 | Atomic Masses:
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| 172 | 1.00783 34.96885
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| 173 |
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| 174 | Bonds:
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| 175 | STRE s1 1.25266 1 2 H-Cl
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| 176 |
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| 177 | SymmMolecularCoor Parameters:
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| 178 | change_coordinates = no
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| 179 | transform_hessian = yes
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| 180 | max_kappa2 = 10.000000
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| 181 |
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| 182 | GaussianBasisSet:
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| 183 | nbasis = 98
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| 184 | nshell = 30
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| 185 | nprim = 79
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| 186 | name = "pc-3"
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| 187 | Natural Population Analysis:
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| 188 | n atom charge ne(S) ne(P) ne(D) ne(F) ne(G)
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| 189 | 1 H 0.236514 0.750683 0.011858 0.000936 0.000009
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| 190 | 2 Cl -0.236514 5.882575 11.338814 0.013981 0.000888 0.000256
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| 191 |
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| 192 | SCF Parameters:
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| 193 | maxiter = 40
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| 194 | density_reset_frequency = 10
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| 195 | level_shift = 0.000000
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| 196 |
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| 197 | CLSCF Parameters:
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| 198 | charge = 0.0000000000
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| 199 | ndocc = 9
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| 200 | docc = [ 5 0 2 2 ]
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| 201 |
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| 202 | The following keywords in "basis2_hclscfpc3c2v.in" were ignored:
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| 203 | mpqc:mole:guess_wavefunction:multiplicity
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| 204 | mpqc:mole:multiplicity
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| 205 |
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| 206 | CPU Wall
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| 207 | mpqc: 75.38 75.40
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| 208 | NAO: 0.15 0.15
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| 209 | calc: 75.01 75.03
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| 210 | compute gradient: 17.79 17.79
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| 211 | nuc rep: 0.00 0.00
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| 212 | one electron gradient: 0.16 0.16
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| 213 | overlap gradient: 0.06 0.06
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| 214 | two electron gradient: 17.57 17.57
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| 215 | contribution: 16.26 16.26
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| 216 | start thread: 16.26 16.26
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| 217 | stop thread: 0.00 0.00
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| 218 | setup: 1.31 1.31
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| 219 | vector: 57.22 57.23
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| 220 | density: 0.02 0.01
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| 221 | evals: 0.02 0.03
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| 222 | extrap: 0.03 0.03
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| 223 | fock: 56.95 56.97
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| 224 | accum: 0.00 0.00
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| 225 | ao_gmat: 56.43 56.44
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| 226 | start thread: 56.43 56.44
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| 227 | stop thread: 0.00 0.00
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| 228 | init pmax: 0.00 0.00
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| 229 | local data: 0.04 0.03
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| 230 | setup: 0.20 0.21
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| 231 | sum: 0.00 0.00
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| 232 | symm: 0.24 0.25
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| 233 | input: 0.22 0.22
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| 234 | vector: 0.03 0.02
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| 235 | density: 0.00 0.00
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| 236 | evals: 0.01 0.00
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| 237 | extrap: 0.00 0.00
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| 238 | fock: 0.01 0.01
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| 239 | accum: 0.00 0.00
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| 240 | ao_gmat: 0.00 0.00
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| 241 | start thread: 0.00 0.00
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| 242 | stop thread: 0.00 0.00
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| 243 | init pmax: 0.00 0.00
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| 244 | local data: 0.00 0.00
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| 245 | setup: 0.00 0.00
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| 246 | sum: 0.00 0.00
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| 247 | symm: 0.01 0.00
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| 248 |
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| 249 | End Time: Sun Jan 9 18:49:20 2005
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| 250 |
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