| 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 13:34:22 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 | Starting from core Hamiltonian guess
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| 27 |
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| 28 | Using symmetric orthogonalization.
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| 29 | n(SO): 4 0 2 1
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| 30 | Maximum orthogonalization residual = 1.9104
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| 31 | Minimum orthogonalization residual = 0.344888
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| 32 | docc = [ 3 0 1 1 ]
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| 33 | nbasis = 7
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| 34 |
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| 35 | CLSCF::init: total charge = 0
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| 36 |
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| 37 | Projecting guess wavefunction into the present basis set
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| 38 |
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| 39 | SCF::compute: energy accuracy = 1.0000000e-06
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| 40 |
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| 41 | integral intermediate storage = 31876 bytes
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| 42 | integral cache = 31967676 bytes
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| 43 | nuclear repulsion energy = 9.1571164588
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| 44 |
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| 45 | 565 integrals
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| 46 | iter 1 energy = -74.6468200575 delta = 7.47315e-01
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| 47 | 565 integrals
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| 48 | iter 2 energy = -74.9403205745 delta = 2.28186e-01
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| 49 | 565 integrals
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| 50 | iter 3 energy = -74.9595588694 delta = 6.73664e-02
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| 51 | 565 integrals
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| 52 | iter 4 energy = -74.9606496999 delta = 1.99313e-02
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| 53 | 565 integrals
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| 54 | iter 5 energy = -74.9607021286 delta = 4.63824e-03
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| 55 | 565 integrals
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| 56 | iter 6 energy = -74.9607024815 delta = 3.51696e-04
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| 57 | 565 integrals
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| 58 | iter 7 energy = -74.9607024827 delta = 2.28520e-05
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| 59 |
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| 60 | HOMO is 1 B2 = -0.386942
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| 61 | LUMO is 4 A1 = 0.592900
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| 62 |
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| 63 | total scf energy = -74.9607024827
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| 64 |
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| 65 | Projecting the guess density.
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| 66 |
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| 67 | The number of electrons in the guess density = 10
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| 68 | Using symmetric orthogonalization.
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| 69 | n(SO): 14 2 9 5
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| 70 | Maximum orthogonalization residual = 4.46641
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| 71 | Minimum orthogonalization residual = 0.0188915
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| 72 | The number of electrons in the projected density = 9.99139
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| 73 |
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| 74 | docc = [ 3 0 1 1 ]
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| 75 | nbasis = 30
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| 76 |
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| 77 | Molecular formula H2O
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| 78 |
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| 79 | MPQC options:
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| 80 | matrixkit = <ReplSCMatrixKit>
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| 81 | filename = h2o_scf6311gssc2vopt
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| 82 | restart_file = h2o_scf6311gssc2vopt.ckpt
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| 83 | restart = no
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| 84 | checkpoint = no
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| 85 | savestate = no
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| 86 | do_energy = yes
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| 87 | do_gradient = no
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| 88 | optimize = yes
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| 89 | write_pdb = no
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| 90 | print_mole = yes
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| 91 | print_timings = yes
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| 92 |
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| 93 | SCF::compute: energy accuracy = 1.0000000e-06
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| 94 |
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| 95 | integral intermediate storage = 260598 bytes
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| 96 | integral cache = 31731962 bytes
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| 97 | nuclear repulsion energy = 9.1571164588
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| 98 |
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| 99 | 76100 integrals
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| 100 | iter 1 energy = -75.7283928106 delta = 9.87876e-02
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| 101 | 76172 integrals
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| 102 | iter 2 energy = -76.0314750633 delta = 3.60088e-02
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| 103 | 76171 integrals
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| 104 | iter 3 energy = -76.0437203774 delta = 6.51247e-03
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| 105 | 76172 integrals
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| 106 | iter 4 energy = -76.0452919297 delta = 2.49144e-03
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| 107 | 76171 integrals
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| 108 | iter 5 energy = -76.0456219495 delta = 9.39494e-04
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| 109 | 76171 integrals
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| 110 | iter 6 energy = -76.0456765838 delta = 5.90423e-04
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| 111 | 76172 integrals
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| 112 | iter 7 energy = -76.0456769438 delta = 3.85388e-05
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| 113 | 76172 integrals
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| 114 | iter 8 energy = -76.0456769852 delta = 1.27747e-05
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| 115 | 76171 integrals
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| 116 | iter 9 energy = -76.0456769889 delta = 4.03046e-06
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| 117 |
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| 118 | HOMO is 1 B2 = -0.497602
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| 119 | LUMO is 4 A1 = 0.150997
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| 120 |
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| 121 | total scf energy = -76.0456769889
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| 122 |
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| 123 | SCF::compute: gradient accuracy = 1.0000000e-04
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| 124 |
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| 125 | Total Gradient:
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| 126 | 1 O 0.0000000000 0.0000000000 0.0142368524
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| 127 | 2 H 0.0231234182 -0.0000000000 -0.0071184262
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| 128 | 3 H -0.0231234182 -0.0000000000 -0.0071184262
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| 129 |
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| 130 | Max Gradient : 0.0231234182 0.0001000000 no
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| 131 | Max Displacement : 0.0781181148 0.0001000000 no
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| 132 | Gradient*Displace: 0.0036278328 0.0001000000 no
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| 133 |
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| 134 | taking step of size 0.103474
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| 135 |
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| 136 | CLHF: changing atomic coordinates:
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| 137 | Molecular formula: H2O
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| 138 | molecule<Molecule>: (
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| 139 | symmetry = c2v
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| 140 | unit = "angstrom"
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| 141 | { n atoms geometry }={
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| 142 | 1 O [ -0.0000000000 0.0000000000 0.3689983458]
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| 143 | 2 H [ 0.7426375699 0.0000000000 -0.1844991729]
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| 144 | 3 H [ -0.7426375699 -0.0000000000 -0.1844991729]
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| 145 | }
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| 146 | )
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| 147 | Atomic Masses:
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| 148 | 15.99491 1.00783 1.00783
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| 149 |
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| 150 | SCF::compute: energy accuracy = 3.1427830e-07
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| 151 |
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| 152 | integral intermediate storage = 260598 bytes
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| 153 | integral cache = 31731962 bytes
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| 154 | nuclear repulsion energy = 9.4976334231
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| 155 |
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| 156 | Using symmetric orthogonalization.
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| 157 | n(SO): 14 2 9 5
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| 158 | Maximum orthogonalization residual = 4.58466
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| 159 | Minimum orthogonalization residual = 0.0161741
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| 160 | 76172 integrals
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| 161 | iter 1 energy = -76.0340970361 delta = 9.24938e-02
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| 162 | 76172 integrals
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| 163 | iter 2 energy = -76.0462906653 delta = 9.69658e-03
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| 164 | 76172 integrals
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| 165 | iter 3 energy = -76.0464927893 delta = 1.29624e-03
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| 166 | 76172 integrals
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| 167 | iter 4 energy = -76.0465035242 delta = 2.28948e-04
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| 168 | 76172 integrals
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| 169 | iter 5 energy = -76.0465047024 delta = 6.53643e-05
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| 170 | 76171 integrals
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| 171 | iter 6 energy = -76.0465049868 delta = 3.80595e-05
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| 172 | 76172 integrals
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| 173 | iter 7 energy = -76.0465049980 delta = 8.45565e-06
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| 174 | 76172 integrals
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| 175 | iter 8 energy = -76.0465049985 delta = 1.58220e-06
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| 176 | 76172 integrals
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| 177 | iter 9 energy = -76.0465049985 delta = 3.15085e-07
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| 178 |
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| 179 | HOMO is 1 B2 = -0.501472
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| 180 | LUMO is 4 A1 = 0.154726
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| 181 |
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| 182 | total scf energy = -76.0465049985
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| 183 |
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| 184 | SCF::compute: gradient accuracy = 3.1427830e-05
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| 185 |
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| 186 | Total Gradient:
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| 187 | 1 O 0.0000000000 0.0000000000 -0.0229744264
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| 188 | 2 H -0.0136694676 -0.0000000000 0.0114872132
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| 189 | 3 H 0.0136694676 -0.0000000000 0.0114872132
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| 190 |
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| 191 | Max Gradient : 0.0229744264 0.0001000000 no
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| 192 | Max Displacement : 0.0186577882 0.0001000000 no
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| 193 | Gradient*Displace: 0.0010005802 0.0001000000 no
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| 194 |
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| 195 | taking step of size 0.039784
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| 196 |
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| 197 | CLHF: changing atomic coordinates:
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| 198 | Molecular formula: H2O
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| 199 | molecule<Molecule>: (
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| 200 | symmetry = c2v
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| 201 | unit = "angstrom"
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| 202 | { n atoms geometry }={
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| 203 | 1 O [ -0.0000000000 0.0000000000 0.3765301810]
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| 204 | 2 H [ 0.7525108470 0.0000000000 -0.1882650905]
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| 205 | 3 H [ -0.7525108470 -0.0000000000 -0.1882650905]
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| 206 | }
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| 207 | )
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| 208 | Atomic Masses:
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| 209 | 15.99491 1.00783 1.00783
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| 210 |
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| 211 | SCF::compute: energy accuracy = 2.0427558e-07
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| 212 |
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| 213 | integral intermediate storage = 260598 bytes
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| 214 | integral cache = 31731962 bytes
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| 215 | nuclear repulsion energy = 9.3503991794
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| 216 |
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| 217 | Using symmetric orthogonalization.
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| 218 | n(SO): 14 2 9 5
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| 219 | Maximum orthogonalization residual = 4.54934
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| 220 | Minimum orthogonalization residual = 0.0170561
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| 221 | 76171 integrals
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| 222 | iter 1 energy = -76.0449228101 delta = 8.66207e-02
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| 223 | 76172 integrals
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| 224 | iter 2 energy = -76.0469516588 delta = 4.87548e-03
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| 225 | 76171 integrals
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| 226 | iter 3 energy = -76.0469930767 delta = 7.84452e-04
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| 227 | 76172 integrals
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| 228 | iter 4 energy = -76.0469963080 delta = 1.44943e-04
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| 229 | 76171 integrals
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| 230 | iter 5 energy = -76.0469968325 delta = 4.52631e-05
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| 231 | 76171 integrals
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| 232 | iter 6 energy = -76.0469969613 delta = 2.89019e-05
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| 233 | 76172 integrals
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| 234 | iter 7 energy = -76.0469969648 delta = 4.30920e-06
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| 235 | 76171 integrals
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| 236 | iter 8 energy = -76.0469969649 delta = 9.43387e-07
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| 237 |
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| 238 | HOMO is 1 B2 = -0.500390
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| 239 | LUMO is 4 A1 = 0.152799
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| 240 |
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| 241 | total scf energy = -76.0469969649
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| 242 |
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| 243 | SCF::compute: gradient accuracy = 2.0427558e-05
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| 244 |
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| 245 | Total Gradient:
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| 246 | 1 O 0.0000000000 0.0000000000 -0.0017173768
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| 247 | 2 H 0.0009892959 -0.0000000000 0.0008586884
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| 248 | 3 H -0.0009892959 -0.0000000000 0.0008586884
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| 249 |
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| 250 | Max Gradient : 0.0017173768 0.0001000000 no
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| 251 | Max Displacement : 0.0050050345 0.0001000000 no
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| 252 | Gradient*Displace: 0.0000216386 0.0001000000 yes
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| 253 |
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| 254 | taking step of size 0.009528
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| 255 |
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| 256 | CLHF: changing atomic coordinates:
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| 257 | Molecular formula: H2O
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| 258 | molecule<Molecule>: (
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| 259 | symmetry = c2v
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| 260 | unit = "angstrom"
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| 261 | { n atoms geometry }={
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| 262 | 1 O [ 0.0000000000 -0.0000000000 0.3789409357]
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| 263 | 2 H [ 0.7498622966 0.0000000000 -0.1894704678]
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| 264 | 3 H [ -0.7498622966 -0.0000000000 -0.1894704678]
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| 265 | }
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| 266 | )
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| 267 | Atomic Masses:
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| 268 | 15.99491 1.00783 1.00783
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| 269 |
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| 270 | SCF::compute: energy accuracy = 1.9906257e-08
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| 271 |
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| 272 | integral intermediate storage = 260598 bytes
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| 273 | integral cache = 31731962 bytes
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| 274 | nuclear repulsion energy = 9.3510377681
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| 275 |
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| 276 | Using symmetric orthogonalization.
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| 277 | n(SO): 14 2 9 5
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| 278 | Maximum orthogonalization residual = 4.5547
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| 279 | Minimum orthogonalization residual = 0.016993
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| 280 | 76171 integrals
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| 281 | iter 1 energy = -76.0469396920 delta = 8.82927e-02
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| 282 | 76172 integrals
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| 283 | iter 2 energy = -76.0470093985 delta = 8.63059e-04
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| 284 | 76172 integrals
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| 285 | iter 3 energy = -76.0470108035 delta = 1.45511e-04
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| 286 | 76172 integrals
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| 287 | iter 4 energy = -76.0470108351 delta = 1.89163e-05
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| 288 | 76172 integrals
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| 289 | iter 5 energy = -76.0470108386 delta = 5.13469e-06
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| 290 | 76172 integrals
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| 291 | iter 6 energy = -76.0470108390 delta = 1.31902e-06
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| 292 | 76172 integrals
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| 293 | iter 7 energy = -76.0470108391 delta = 7.09955e-07
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| 294 | 76172 integrals
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| 295 | iter 8 energy = -76.0470108391 delta = 1.09080e-07
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| 296 |
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| 297 | HOMO is 1 B2 = -0.500589
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| 298 | LUMO is 4 A1 = 0.152655
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| 299 |
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| 300 | total scf energy = -76.0470108391
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| 301 |
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| 302 | SCF::compute: gradient accuracy = 1.9906257e-06
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| 303 |
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| 304 | Total Gradient:
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| 305 | 1 O -0.0000000000 0.0000000000 -0.0004822494
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| 306 | 2 H 0.0002794017 -0.0000000000 0.0002411247
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| 307 | 3 H -0.0002794017 -0.0000000000 0.0002411247
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| 308 |
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| 309 | Max Gradient : 0.0004822494 0.0001000000 no
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| 310 | Max Displacement : 0.0019724762 0.0001000000 no
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| 311 | Gradient*Displace: 0.0000023932 0.0001000000 yes
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| 312 |
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| 313 | taking step of size 0.003740
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| 314 |
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| 315 | CLHF: changing atomic coordinates:
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| 316 | Molecular formula: H2O
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| 317 | molecule<Molecule>: (
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| 318 | symmetry = c2v
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| 319 | unit = "angstrom"
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| 320 | { n atoms geometry }={
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| 321 | 1 O [ -0.0000000000 0.0000000000 0.3798853536]
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| 322 | 2 H [ 0.7488185071 0.0000000000 -0.1899426768]
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| 323 | 3 H [ -0.7488185071 -0.0000000000 -0.1899426768]
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| 324 | }
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| 325 | )
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| 326 | Atomic Masses:
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| 327 | 15.99491 1.00783 1.00783
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| 328 |
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| 329 | SCF::compute: energy accuracy = 5.6042176e-09
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| 330 |
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| 331 | integral intermediate storage = 260598 bytes
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| 332 | integral cache = 31731962 bytes
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| 333 | nuclear repulsion energy = 9.3512849288
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| 334 |
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| 335 | Using symmetric orthogonalization.
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| 336 | n(SO): 14 2 9 5
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| 337 | Maximum orthogonalization residual = 4.55682
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| 338 | Minimum orthogonalization residual = 0.0169694
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| 339 | 76172 integrals
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| 340 | iter 1 energy = -76.0470010665 delta = 8.84449e-02
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| 341 | 76172 integrals
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| 342 | iter 2 energy = -76.0470118055 delta = 3.40479e-04
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| 343 | 76172 integrals
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| 344 | iter 3 energy = -76.0470120224 delta = 5.72396e-05
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| 345 | 76172 integrals
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| 346 | iter 4 energy = -76.0470120273 delta = 7.47243e-06
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| 347 | 76172 integrals
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| 348 | iter 5 energy = -76.0470120278 delta = 1.93468e-06
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| 349 | 76172 integrals
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| 350 | iter 6 energy = -76.0470120279 delta = 5.84930e-07
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| 351 | 76172 integrals
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| 352 | iter 7 energy = -76.0470120279 delta = 2.82940e-07
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| 353 | 76172 integrals
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| 354 | iter 8 energy = -76.0470120279 delta = 4.35508e-08
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| 355 | 76172 integrals
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| 356 | iter 9 energy = -76.0470120279 delta = 7.11018e-09
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| 357 |
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| 358 | HOMO is 1 B2 = -0.500667
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| 359 | LUMO is 4 A1 = 0.152598
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| 360 |
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| 361 | total scf energy = -76.0470120279
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| 362 |
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| 363 | SCF::compute: gradient accuracy = 5.6042176e-07
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| 364 |
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| 365 | Total Gradient:
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| 366 | 1 O 0.0000000000 0.0000000000 0.0000028316
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| 367 | 2 H -0.0000022723 -0.0000000000 -0.0000014158
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| 368 | 3 H 0.0000022723 -0.0000000000 -0.0000014158
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| 369 |
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| 370 | Max Gradient : 0.0000028316 0.0001000000 yes
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| 371 | Max Displacement : 0.0000139914 0.0001000000 yes
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| 372 | Gradient*Displace: 0.0000000001 0.0001000000 yes
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| 373 |
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| 374 | All convergence criteria have been met.
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| 375 | The optimization has converged.
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| 376 |
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| 377 | Value of the MolecularEnergy: -76.0470120279
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| 378 |
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| 379 | Function Parameters:
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| 380 | value_accuracy = 6.334429e-10 (5.604218e-09) (computed)
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| 381 | gradient_accuracy = 6.334429e-08 (5.604218e-07) (computed)
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| 382 | hessian_accuracy = 0.000000e+00 (1.000000e-04)
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| 383 |
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| 384 | Molecular Coordinates:
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| 385 | IntMolecularCoor Parameters:
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| 386 | update_bmat = no
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| 387 | scale_bonds = 1
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| 388 | scale_bends = 1
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| 389 | scale_tors = 1
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| 390 | scale_outs = 1
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| 391 | symmetry_tolerance = 1.000000e-05
|
|---|
| 392 | simple_tolerance = 1.000000e-03
|
|---|
| 393 | coordinate_tolerance = 1.000000e-07
|
|---|
| 394 | have_fixed_values = 0
|
|---|
| 395 | max_update_steps = 100
|
|---|
| 396 | max_update_disp = 0.500000
|
|---|
| 397 | have_fixed_values = 0
|
|---|
| 398 |
|
|---|
| 399 | Molecular formula: H2O
|
|---|
| 400 | molecule<Molecule>: (
|
|---|
| 401 | symmetry = c2v
|
|---|
| 402 | unit = "angstrom"
|
|---|
| 403 | { n atoms geometry }={
|
|---|
| 404 | 1 O [ -0.0000000000 0.0000000000 0.3798853536]
|
|---|
| 405 | 2 H [ 0.7488185071 0.0000000000 -0.1899426768]
|
|---|
| 406 | 3 H [ -0.7488185071 -0.0000000000 -0.1899426768]
|
|---|
| 407 | }
|
|---|
| 408 | )
|
|---|
| 409 | Atomic Masses:
|
|---|
| 410 | 15.99491 1.00783 1.00783
|
|---|
| 411 |
|
|---|
| 412 | Bonds:
|
|---|
| 413 | STRE s1 0.94097 1 2 O-H
|
|---|
| 414 | STRE s2 0.94097 1 3 O-H
|
|---|
| 415 | Bends:
|
|---|
| 416 | BEND b1 105.45995 2 1 3 H-O-H
|
|---|
| 417 |
|
|---|
| 418 | SymmMolecularCoor Parameters:
|
|---|
| 419 | change_coordinates = no
|
|---|
| 420 | transform_hessian = yes
|
|---|
| 421 | max_kappa2 = 10.000000
|
|---|
| 422 |
|
|---|
| 423 | GaussianBasisSet:
|
|---|
| 424 | nbasis = 30
|
|---|
| 425 | nshell = 13
|
|---|
| 426 | nprim = 24
|
|---|
| 427 | name = "6-311G**"
|
|---|
| 428 | Natural Population Analysis:
|
|---|
| 429 | n atom charge ne(S) ne(P) ne(D)
|
|---|
| 430 | 1 O -0.891932 3.729839 5.153844 0.008249
|
|---|
| 431 | 2 H 0.445966 0.551118 0.002917
|
|---|
| 432 | 3 H 0.445966 0.551118 0.002917
|
|---|
| 433 |
|
|---|
| 434 | SCF Parameters:
|
|---|
| 435 | maxiter = 40
|
|---|
| 436 | density_reset_frequency = 10
|
|---|
| 437 | level_shift = 0.000000
|
|---|
| 438 |
|
|---|
| 439 | CLSCF Parameters:
|
|---|
| 440 | charge = 0
|
|---|
| 441 | ndocc = 5
|
|---|
| 442 | docc = [ 3 0 1 1 ]
|
|---|
| 443 |
|
|---|
| 444 | The following keywords in "h2o_scf6311gssc2vopt.in" were ignored:
|
|---|
| 445 | mpqc:mole:guess_wavefunction:multiplicity
|
|---|
| 446 | mpqc:mole:multiplicity
|
|---|
| 447 |
|
|---|
| 448 | CPU Wall
|
|---|
| 449 | mpqc: 2.53 2.74
|
|---|
| 450 | NAO: 0.03 0.03
|
|---|
| 451 | calc: 2.30 2.49
|
|---|
| 452 | compute gradient: 1.09 1.20
|
|---|
| 453 | nuc rep: 0.00 0.00
|
|---|
| 454 | one electron gradient: 0.12 0.12
|
|---|
| 455 | overlap gradient: 0.05 0.05
|
|---|
| 456 | two electron gradient: 0.92 1.02
|
|---|
| 457 | contribution: 0.39 0.50
|
|---|
| 458 | start thread: 0.39 0.39
|
|---|
| 459 | stop thread: 0.00 0.11
|
|---|
| 460 | setup: 0.53 0.52
|
|---|
| 461 | vector: 1.20 1.27
|
|---|
| 462 | density: 0.01 0.02
|
|---|
| 463 | evals: 0.04 0.04
|
|---|
| 464 | extrap: 0.07 0.06
|
|---|
| 465 | fock: 0.89 0.97
|
|---|
| 466 | accum: 0.00 0.00
|
|---|
| 467 | ao_gmat: 0.50 0.57
|
|---|
| 468 | start thread: 0.49 0.50
|
|---|
| 469 | stop thread: 0.01 0.06
|
|---|
| 470 | init pmax: 0.00 0.00
|
|---|
| 471 | local data: 0.01 0.01
|
|---|
| 472 | setup: 0.14 0.16
|
|---|
| 473 | sum: 0.00 0.00
|
|---|
| 474 | symm: 0.18 0.20
|
|---|
| 475 | input: 0.20 0.22
|
|---|
| 476 | vector: 0.02 0.04
|
|---|
| 477 | density: 0.00 0.00
|
|---|
| 478 | evals: 0.00 0.00
|
|---|
| 479 | extrap: 0.01 0.01
|
|---|
| 480 | fock: 0.01 0.02
|
|---|
| 481 | accum: 0.00 0.00
|
|---|
| 482 | ao_gmat: 0.00 0.01
|
|---|
| 483 | start thread: 0.00 0.00
|
|---|
| 484 | stop thread: 0.00 0.00
|
|---|
| 485 | init pmax: 0.00 0.00
|
|---|
| 486 | local data: 0.00 0.00
|
|---|
| 487 | setup: 0.00 0.01
|
|---|
| 488 | sum: 0.00 0.00
|
|---|
| 489 | symm: 0.01 0.01
|
|---|
| 490 |
|
|---|
| 491 | End Time: Sat Apr 6 13:34:24 2002
|
|---|
| 492 |
|
|---|
