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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@n101
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| 7 | Start Time: Sun Jan 9 18:51:26 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 | Molecule: setting point group to c2v
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| 18 |
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| 19 | IntCoorGen: generated 1 coordinates.
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| 20 | Forming optimization coordinates:
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| 21 | SymmMolecularCoor::form_variable_coordinates()
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| 22 | expected 0 coordinates
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| 23 | found 1 variable coordinates
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| 24 | found 0 constant coordinates
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| 25 | Reading file /home/cljanss/src/SC/lib/basis/6-31gS.kv.
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| 26 | Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.
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| 27 |
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| 28 | CLSCF::init: total charge = 0
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| 29 |
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| 30 | Starting from core Hamiltonian guess
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| 31 |
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| 32 | Using symmetric orthogonalization.
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| 33 | n(basis): 4 0 1 1
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| 34 | Maximum orthogonalization residual = 1.67191
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| 35 | Minimum orthogonalization residual = 0.356984
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| 36 | docc = [ 2 0 0 0 ]
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| 37 | nbasis = 6
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| 38 |
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| 39 | CLSCF::init: total charge = 0
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| 40 |
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| 41 | Projecting guess wavefunction into the present basis set
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| 42 |
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| 43 | SCF::compute: energy accuracy = 1.0000000e-06
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| 44 |
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| 45 | integral intermediate storage = 12398 bytes
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| 46 | integral cache = 31987266 bytes
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| 47 | nuclear repulsion energy = 0.9706476704
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| 48 |
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| 49 | 510 integrals
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| 50 | iter 1 energy = -7.8058472835 delta = 4.74432e-01
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| 51 | 510 integrals
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| 52 | iter 2 energy = -7.8562449250 delta = 6.38444e-02
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| 53 | 510 integrals
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| 54 | iter 3 energy = -7.8595999418 delta = 2.52933e-02
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| 55 | 510 integrals
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| 56 | iter 4 energy = -7.8604563739 delta = 1.77875e-02
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| 57 | 510 integrals
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| 58 | iter 5 energy = -7.8605097017 delta = 5.66365e-03
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| 59 | 510 integrals
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| 60 | iter 6 energy = -7.8605097763 delta = 2.25414e-04
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| 61 | 510 integrals
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| 62 | iter 7 energy = -7.8605097782 delta = 2.98388e-05
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| 63 |
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| 64 | HOMO is 2 A1 = -0.282221
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| 65 | LUMO is 3 A1 = 0.077885
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| 66 |
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| 67 | total scf energy = -7.8605097782
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| 68 |
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| 69 | Projecting the guess density.
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| 70 |
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| 71 | The number of electrons in the guess density = 4
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| 72 | Using symmetric orthogonalization.
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| 73 | n(basis): 10 1 3 3
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| 74 | Maximum orthogonalization residual = 4.04429
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| 75 | Minimum orthogonalization residual = 0.00686193
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| 76 | The number of electrons in the projected density = 3.98713
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| 77 |
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| 78 | docc = [ 2 0 0 0 ]
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| 79 | nbasis = 17
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| 80 |
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| 81 | Molecular formula HLi
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| 82 |
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| 83 | MPQC options:
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| 84 | matrixkit = <ReplSCMatrixKit>
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| 85 | filename = dft_lihhfs631gsauto
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| 86 | restart_file = dft_lihhfs631gsauto.ckpt
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| 87 | restart = no
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| 88 | checkpoint = no
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| 89 | savestate = no
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| 90 | do_energy = yes
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| 91 | do_gradient = yes
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| 92 | optimize = no
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| 93 | write_pdb = no
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| 94 | print_mole = yes
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| 95 | print_timings = yes
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| 96 |
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| 97 |
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| 98 | SCF::compute: energy accuracy = 1.0000000e-08
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| 99 |
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| 100 | integral intermediate storage = 110517 bytes
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| 101 | integral cache = 31887035 bytes
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| 102 | nuclear repulsion energy = 0.9706476704
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| 103 |
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| 104 | 17913 integrals
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| 105 | Total integration points = 2706
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| 106 | Integrated electron density error = 0.000418191973
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| 107 | iter 1 energy = -7.6782940212 delta = 1.79139e-01
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| 108 | 17913 integrals
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| 109 | Total integration points = 7602
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| 110 | Integrated electron density error = -0.000137440697
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| 111 | iter 2 energy = -7.6907846275 delta = 7.69474e-02
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| 112 | 17913 integrals
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| 113 | Total integration points = 7602
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| 114 | Integrated electron density error = -0.000171556213
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| 115 | iter 3 energy = -7.6896153533 delta = 2.68086e-02
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| 116 | 17913 integrals
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| 117 | Total integration points = 7602
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| 118 | Integrated electron density error = -0.000158570821
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| 119 | iter 4 energy = -7.6962336961 delta = 1.17444e-02
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| 120 | 17913 integrals
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| 121 | Total integration points = 16558
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| 122 | Integrated electron density error = 0.000017920445
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| 123 | iter 5 energy = -7.6962933798 delta = 1.64268e-03
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| 124 | 17913 integrals
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| 125 | Total integration points = 16558
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| 126 | Integrated electron density error = 0.000017978497
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| 127 | iter 6 energy = -7.6962948321 delta = 2.41495e-04
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| 128 | 17913 integrals
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| 129 | Total integration points = 30890
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| 130 | Integrated electron density error = 0.000005393482
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| 131 | iter 7 energy = -7.6962943432 delta = 2.19795e-05
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| 132 | 17913 integrals
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| 133 | Total integration points = 30890
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| 134 | Integrated electron density error = 0.000005393651
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| 135 | iter 8 energy = -7.6962943437 delta = 2.94583e-06
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| 136 | 17913 integrals
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| 137 | Total integration points = 30890
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| 138 | Integrated electron density error = 0.000005394179
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| 139 | iter 9 energy = -7.6962943444 delta = 4.35079e-06
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| 140 | 17913 integrals
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| 141 | Total integration points = 30890
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| 142 | Integrated electron density error = 0.000005394217
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| 143 | iter 10 energy = -7.6962943444 delta = 2.60286e-07
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| 144 | 17913 integrals
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| 145 | Total integration points = 30890
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| 146 | Integrated electron density error = 0.000005394217
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| 147 | iter 11 energy = -7.6962943444 delta = 4.96064e-08
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| 148 |
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| 149 | HOMO is 2 A1 = -0.127419
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| 150 | LUMO is 3 A1 = -0.036555
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| 151 |
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| 152 | total scf energy = -7.6962943444
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| 153 |
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| 154 | SCF::compute: gradient accuracy = 1.0000000e-06
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| 155 |
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| 156 | Total integration points = 30890
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| 157 | Integrated electron density error = 0.000005393532
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| 158 | Total Gradient:
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| 159 | 1 Li 0.0000000000 0.0000000000 -0.0051609598
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| 160 | 2 H -0.0000000000 -0.0000000000 0.0051609598
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| 161 | Value of the MolecularEnergy: -7.6962943444
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| 162 |
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| 163 |
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| 164 | Gradient of the MolecularEnergy:
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| 165 | 1 -0.0051609598
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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 = 9.898437e-09 (1.000000e-08) (computed)
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| 170 | gradient_accuracy = 9.898437e-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: HLi
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| 189 | molecule<Molecule>: (
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| 190 | symmetry = c2v
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| 191 | unit = "angstrom"
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| 192 | { n atoms geometry }={
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| 193 | 1 Li [ 0.0000000000 0.0000000000 0.2054301825]
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| 194 | 2 H [ 0.0000000000 0.0000000000 -1.4301084331]
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| 195 | }
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| 196 | )
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| 197 | Atomic Masses:
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| 198 | 7.01600 1.00783
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| 199 |
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| 200 | Bonds:
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| 201 | STRE s1 1.63554 1 2 Li-H
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| 202 |
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| 203 | SymmMolecularCoor Parameters:
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| 204 | change_coordinates = no
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| 205 | transform_hessian = yes
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| 206 | max_kappa2 = 10.000000
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| 207 |
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| 208 | GaussianBasisSet:
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| 209 | nbasis = 17
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| 210 | nshell = 6
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| 211 | nprim = 15
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| 212 | name = "6-31G*"
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| 213 | Natural Population Analysis:
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| 214 | n atom charge ne(S) ne(P) ne(D)
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| 215 | 1 Li 0.573977 2.390453 0.035382 0.000188
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| 216 | 2 H -0.573977 1.573977
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| 217 |
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| 218 | SCF Parameters:
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| 219 | maxiter = 40
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| 220 | density_reset_frequency = 10
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| 221 | level_shift = 0.000000
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| 222 |
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| 223 | CLSCF Parameters:
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| 224 | charge = 0.0000000000
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| 225 | ndocc = 2
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| 226 | docc = [ 2 0 0 0 ]
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| 227 |
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| 228 | Functional:
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| 229 | Standard Density Functional: HFS
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| 230 | Sum of Functionals:
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| 231 | +1.0000000000000000
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| 232 | Object of type SlaterXFunctional
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| 233 | Integrator:
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| 234 | RadialAngularIntegrator:
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| 235 | Pruned fine grid employed
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| 236 | The following keywords in "dft_lihhfs631gsauto.in" were ignored:
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| 237 | mpqc:mole:guess_wavefunction:multiplicity
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| 238 | mpqc:mole:multiplicity
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| 239 |
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| 240 | CPU Wall
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| 241 | mpqc: 2.10 2.09
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| 242 | NAO: 0.01 0.01
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| 243 | calc: 2.00 1.99
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| 244 | compute gradient: 0.61 0.60
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| 245 | nuc rep: 0.00 0.00
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| 246 | one electron gradient: 0.00 0.00
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| 247 | overlap gradient: 0.01 0.00
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| 248 | two electron gradient: 0.60 0.60
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| 249 | grad: 0.60 0.60
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| 250 | integrate: 0.28 0.28
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| 251 | two-body: 0.02 0.02
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| 252 | contribution: 0.01 0.01
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| 253 | start thread: 0.01 0.01
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| 254 | stop thread: 0.00 0.00
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| 255 | setup: 0.01 0.01
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| 256 | vector: 1.39 1.39
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| 257 | density: 0.01 0.00
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| 258 | evals: 0.01 0.01
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| 259 | extrap: 0.02 0.01
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| 260 | fock: 1.03 1.06
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| 261 | accum: 0.00 0.00
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| 262 | init pmax: 0.00 0.00
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| 263 | integrate: 0.99 1.00
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| 264 | local data: 0.00 0.00
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| 265 | setup: 0.02 0.01
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| 266 | start thread: 0.01 0.01
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| 267 | stop thread: 0.00 0.00
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| 268 | sum: 0.00 0.00
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| 269 | symm: 0.00 0.01
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| 270 | input: 0.09 0.09
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| 271 | vector: 0.02 0.02
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| 272 | density: 0.00 0.00
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| 273 | evals: 0.00 0.00
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| 274 | extrap: 0.00 0.00
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| 275 | fock: 0.02 0.01
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| 276 | accum: 0.00 0.00
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| 277 | ao_gmat: 0.01 0.00
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| 278 | start thread: 0.01 0.00
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| 279 | stop thread: 0.00 0.00
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| 280 | init pmax: 0.00 0.00
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| 281 | local data: 0.00 0.00
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| 282 | setup: 0.01 0.00
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| 283 | sum: 0.00 0.00
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| 284 | symm: 0.00 0.00
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| 285 |
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| 286 | End Time: Sun Jan 9 18:51:28 2005
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| 287 |
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