| [398fcd] | 1 | Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.
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| 2 |
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| 3 | MPQC: Massively Parallel Quantum Chemistry
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| 4 | Version 2.1.0-alpha-gcc3
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| 5 |
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| 6 | Machine: i686-pc-linux-gnu
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| 7 | User: cljanss@aros.ca.sandia.gov
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| 8 | Start Time: Sat Apr 6 14:00:52 2002
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| 9 |
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| 10 | Using ProcMessageGrp for message passing (number of nodes = 1).
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| 11 | Using PthreadThreadGrp for threading (number of threads = 2).
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| 12 | Using ProcMemoryGrp for distributed shared memory.
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| 13 | Total number of processors = 2
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| 14 | Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.
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| 15 | Molecule: setting point group to c2v
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| 16 |
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| 17 | IntCoorGen: generated 3 coordinates.
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| 18 | Forming optimization coordinates:
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| 19 | SymmMolecularCoor::form_variable_coordinates()
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| 20 | expected 3 coordinates
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| 21 | found 2 variable coordinates
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| 22 | found 0 constant coordinates
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| 23 | Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-31gS.kv.
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| 24 | Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.
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| 25 |
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| 26 | CLSCF::init: total charge = 0
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| 27 |
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| 28 | Starting from core Hamiltonian guess
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| 29 |
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| 30 | Using symmetric orthogonalization.
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| 31 | n(SO): 4 0 1 2
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| 32 | Maximum orthogonalization residual = 1.94039
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| 33 | Minimum orthogonalization residual = 0.335627
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| 34 | docc = [ 3 0 1 1 ]
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| 35 | nbasis = 7
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| 36 |
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| 37 | CLSCF::init: total charge = 0
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| 38 |
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| 39 | Projecting guess wavefunction into the present basis set
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| 40 |
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| 41 | SCF::compute: energy accuracy = 1.0000000e-06
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| 42 |
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| 43 | integral intermediate storage = 31876 bytes
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| 44 | integral cache = 7967676 bytes
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| 45 | nuclear repulsion energy = 9.2914265473
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| 46 |
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| 47 | 565 integrals
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| 48 | iter 1 energy = -74.6442059283 delta = 7.46913e-01
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| 49 | 565 integrals
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| 50 | iter 2 energy = -74.9411785471 delta = 2.32701e-01
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| 51 | 565 integrals
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| 52 | iter 3 energy = -74.9598835707 delta = 6.74768e-02
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| 53 | 565 integrals
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| 54 | iter 4 energy = -74.9608017389 delta = 1.82839e-02
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| 55 | 565 integrals
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| 56 | iter 5 energy = -74.9608457808 delta = 4.27179e-03
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| 57 | 565 integrals
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| 58 | iter 6 energy = -74.9608460189 delta = 2.87494e-04
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| 59 | 565 integrals
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| 60 | iter 7 energy = -74.9608460194 delta = 1.50392e-05
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| 61 |
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| 62 | HOMO is 1 B1 = -0.391179
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| 63 | LUMO is 4 A1 = 0.614055
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| 64 |
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| 65 | total scf energy = -74.9608460194
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| 66 |
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| 67 | Projecting the guess density.
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| 68 |
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| 69 | The number of electrons in the guess density = 10
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| 70 | Using symmetric orthogonalization.
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| 71 | n(SO): 10 1 3 5
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| 72 | Maximum orthogonalization residual = 4.69613
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| 73 | Minimum orthogonalization residual = 0.0219193
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| 74 | The number of electrons in the projected density = 9.95801
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| 75 |
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| 76 | docc = [ 3 0 1 1 ]
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| 77 | nbasis = 19
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| 78 |
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| 79 | Molecular formula H2O
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| 80 |
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| 81 | MPQC options:
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| 82 | matrixkit = <ReplSCMatrixKit>
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| 83 | filename = input_ksh2oco
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| 84 | restart_file = input_ksh2oco.ckpt
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| 85 | restart = no
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| 86 | checkpoint = no
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| 87 | savestate = no
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| 88 | do_energy = yes
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| 89 | do_gradient = no
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| 90 | optimize = yes
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| 91 | write_pdb = no
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| 92 | print_mole = yes
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| 93 | print_timings = yes
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| 94 |
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| 95 | SCF::compute: energy accuracy = 1.0000000e-06
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| 96 |
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| 97 | Initializing ShellExtent
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| 98 | nshell = 8
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| 99 | ncell = 29700
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| 100 | ave nsh/cell = 1.56054
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| 101 | max nsh/cell = 8
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| 102 | integral intermediate storage = 236328 bytes
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| 103 | integral cache = 7760632 bytes
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| 104 | nuclear repulsion energy = 9.2914265473
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| 105 |
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| 106 | Total integration points = 4049
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| 107 | Integrated electron density error = -0.000336357342
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| 108 | iter 1 energy = -75.3981819726 delta = 2.12979e-01
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| 109 | Total integration points = 11317
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| 110 | Integrated electron density error = -0.000016642076
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| 111 | iter 2 energy = -75.5157241384 delta = 9.24487e-02
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| 112 | Total integration points = 11317
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| 113 | Integrated electron density error = -0.000024082431
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| 114 | iter 3 energy = -75.5091968634 delta = 5.49769e-02
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| 115 | Total integration points = 11317
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| 116 | Integrated electron density error = -0.000021249196
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| 117 | iter 4 energy = -75.5840055306 delta = 2.69989e-02
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| 118 | Total integration points = 11317
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| 119 | Integrated electron density error = -0.000021163120
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| 120 | iter 5 energy = -75.5840913366 delta = 9.68543e-04
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| 121 | Total integration points = 11317
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| 122 | Integrated electron density error = -0.000021193778
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| 123 | iter 6 energy = -75.5840970337 delta = 2.35175e-04
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| 124 | Total integration points = 11317
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| 125 | Integrated electron density error = -0.000021191218
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| 126 | iter 7 energy = -75.5840970936 delta = 3.42683e-05
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| 127 | Total integration points = 11317
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| 128 | Integrated electron density error = -0.000021191567
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| 129 | iter 8 energy = -75.5840970966 delta = 6.08866e-06
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| 130 |
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| 131 | HOMO is 1 B1 = -0.196971
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| 132 | LUMO is 4 A1 = 0.073993
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| 133 |
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| 134 | total scf energy = -75.5840970966
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| 135 |
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| 136 | SCF::compute: gradient accuracy = 1.0000000e-04
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| 137 |
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| 138 | Initializing ShellExtent
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| 139 | nshell = 8
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| 140 | ncell = 29700
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| 141 | ave nsh/cell = 1.56054
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| 142 | max nsh/cell = 8
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| 143 | Total integration points = 11317
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| 144 | Integrated electron density error = -0.000021154051
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| 145 | Total Gradient:
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| 146 | 1 O 0.0380020756 0.0000000001 -0.0000000007
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| 147 | 2 H -0.0190010378 -0.0000000001 -0.0230747951
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| 148 | 3 H -0.0190010378 0.0000000001 0.0230747959
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| 149 |
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| 150 | Max Gradient : 0.0380020756 0.0001000000 no
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| 151 | Max Displacement : 0.0586509809 0.0001000000 no
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| 152 | Gradient*Displace: 0.0047399147 0.0001000000 no
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| 153 |
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| 154 | taking step of size 0.112098
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| 155 |
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| 156 | CLKS: changing atomic coordinates:
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| 157 | Molecular formula: H2O
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| 158 | molecule<Molecule>: (
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| 159 | symmetry = c2v
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| 160 | symmetry_frame = [
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| 161 | [ -0.0000000000000000 0.0000000000000000 1.0000000000000000]
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| 162 | [ 1.0000000000000000 0.0000000000000000 -0.0000000000000000]
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| 163 | [ -0.0000000000000000 1.0000000000000000 -0.0000000000000000]]
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| 164 | unit = "angstrom"
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| 165 | { n atoms geometry }={
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| 166 | 1 O [ -0.0830019992 0.0000000000 0.0000000000]
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| 167 | 2 H [ 0.5183101657 -0.0000000000 0.7850367647]
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| 168 | 3 H [ 0.5183101657 -0.0000000000 -0.7850367647]
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| 169 | }
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| 170 | )
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| 171 | Atomic Masses:
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| 172 | 15.99491 1.00783 1.00783
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| 173 |
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| 174 | SCF::compute: energy accuracy = 3.4080618e-07
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| 175 |
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| 176 | Initializing ShellExtent
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| 177 | nshell = 8
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| 178 | ncell = 29700
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| 179 | ave nsh/cell = 1.56047
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| 180 | max nsh/cell = 8
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| 181 | integral intermediate storage = 236328 bytes
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| 182 | integral cache = 7760632 bytes
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| 183 | nuclear repulsion energy = 8.8991934753
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| 184 |
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| 185 | Using symmetric orthogonalization.
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| 186 | n(SO): 10 1 3 5
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| 187 | Maximum orthogonalization residual = 4.60115
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| 188 | Minimum orthogonalization residual = 0.0234737
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| 189 | Total integration points = 4049
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| 190 | Integrated electron density error = 0.000029624752
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| 191 | iter 1 energy = -75.5822036016 delta = 2.11810e-01
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| 192 | Total integration points = 11317
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| 193 | Integrated electron density error = -0.000001323836
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| 194 | iter 2 energy = -75.5843307873 delta = 1.44770e-02
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| 195 | Total integration points = 11317
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| 196 | Integrated electron density error = -0.000002030426
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| 197 | iter 3 energy = -75.5832328529 delta = 8.52697e-03
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| 198 | Total integration points = 11317
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| 199 | Integrated electron density error = -0.000001618151
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| 200 | iter 4 energy = -75.5855020871 delta = 4.78374e-03
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| 201 | Total integration points = 11317
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| 202 | Integrated electron density error = -0.000001623013
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| 203 | iter 5 energy = -75.5855031304 delta = 9.05206e-05
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| 204 | Total integration points = 11317
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| 205 | Integrated electron density error = -0.000001618744
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| 206 | iter 6 energy = -75.5855032159 delta = 3.47271e-05
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| 207 | Total integration points = 11317
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| 208 | Integrated electron density error = -0.000001618765
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| 209 | iter 7 energy = -75.5855032159 delta = 4.84809e-07
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| 210 |
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| 211 | HOMO is 1 B1 = -0.193566
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| 212 | LUMO is 4 A1 = 0.061210
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| 213 |
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| 214 | total scf energy = -75.5855032159
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| 215 |
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| 216 | SCF::compute: gradient accuracy = 3.4080618e-05
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| 217 |
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| 218 | Initializing ShellExtent
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| 219 | nshell = 8
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| 220 | ncell = 29700
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| 221 | ave nsh/cell = 1.56047
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| 222 | max nsh/cell = 8
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| 223 | Total integration points = 11317
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| 224 | Integrated electron density error = -0.000001616200
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| 225 | Total Gradient:
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| 226 | 1 O -0.0078877611 -0.0000000000 -0.0000000000
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| 227 | 2 H 0.0039438805 0.0000000000 0.0102503208
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| 228 | 3 H 0.0039438806 -0.0000000000 -0.0102503207
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| 229 |
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| 230 | Max Gradient : 0.0102503208 0.0001000000 no
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| 231 | Max Displacement : 0.0243330497 0.0001000000 no
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| 232 | Gradient*Displace: 0.0004999781 0.0001000000 no
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| 233 |
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| 234 | taking step of size 0.031634
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| 235 |
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| 236 | CLKS: changing atomic coordinates:
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| 237 | Molecular formula: H2O
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| 238 | molecule<Molecule>: (
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| 239 | symmetry = c2v
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| 240 | symmetry_frame = [
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| 241 | [ -0.0000000000000000 0.0000000000000000 1.0000000000000000]
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| 242 | [ 1.0000000000000000 0.0000000000000000 -0.0000000000000000]
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| 243 | [ -0.0000000000000000 1.0000000000000000 -0.0000000000000000]]
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| 244 | unit = "angstrom"
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| 245 | { n atoms geometry }={
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| 246 | 1 O [ -0.0829512364 0.0000000000 0.0000000000]
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| 247 | 2 H [ 0.5182847843 -0.0000000000 0.7721602685]
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| 248 | 3 H [ 0.5182847843 -0.0000000000 -0.7721602685]
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| 249 | }
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| 250 | )
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| 251 | Atomic Masses:
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| 252 | 15.99491 1.00783 1.00783
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| 253 |
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| 254 | SCF::compute: energy accuracy = 1.3900762e-07
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| 255 |
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| 256 | Initializing ShellExtent
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| 257 | nshell = 8
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| 258 | ncell = 29700
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| 259 | ave nsh/cell = 1.56034
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| 260 | max nsh/cell = 8
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| 261 | integral intermediate storage = 236328 bytes
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| 262 | integral cache = 7760632 bytes
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| 263 | nuclear repulsion energy = 8.9943855590
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| 264 |
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| 265 | Using symmetric orthogonalization.
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| 266 | n(SO): 10 1 3 5
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| 267 | Maximum orthogonalization residual = 4.62777
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| 268 | Minimum orthogonalization residual = 0.0230803
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| 269 | Total integration points = 4049
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| 270 | Integrated electron density error = -0.000073666823
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| 271 | iter 1 energy = -75.5855339144 delta = 2.14130e-01
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| 272 | Total integration points = 11317
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| 273 | Integrated electron density error = -0.000013302827
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| 274 | iter 2 energy = -75.5857388951 delta = 2.78603e-03
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| 275 | Total integration points = 11317
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| 276 | Integrated electron density error = -0.000013128717
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| 277 | iter 3 energy = -75.5856904889 delta = 1.77152e-03
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| 278 | Total integration points = 11317
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| 279 | Integrated electron density error = -0.000013251739
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| 280 | iter 4 energy = -75.5857933692 delta = 1.07119e-03
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| 281 | Total integration points = 11317
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| 282 | Integrated electron density error = -0.000013242665
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| 283 | iter 5 energy = -75.5857935857 delta = 5.31315e-05
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| 284 | Total integration points = 11317
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| 285 | Integrated electron density error = -0.000013243266
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| 286 | iter 6 energy = -75.5857935876 delta = 4.85993e-06
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| 287 | Total integration points = 11317
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| 288 | Integrated electron density error = -0.000013243260
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| 289 | iter 7 energy = -75.5857935876 delta = 1.42785e-07
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| 290 |
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| 291 | HOMO is 1 B1 = -0.194691
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| 292 | LUMO is 4 A1 = 0.064206
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| 293 |
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| 294 | total scf energy = -75.5857935876
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| 295 |
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| 296 | SCF::compute: gradient accuracy = 1.3900762e-05
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| 297 |
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| 298 | Initializing ShellExtent
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| 299 | nshell = 8
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| 300 | ncell = 29700
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| 301 | ave nsh/cell = 1.56034
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| 302 | max nsh/cell = 8
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| 303 | Total integration points = 11317
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| 304 | Integrated electron density error = -0.000013244740
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| 305 | Total Gradient:
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| 306 | 1 O 0.0003182616 -0.0000000000 -0.0000000001
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| 307 | 2 H -0.0001591308 0.0000000000 0.0015785174
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| 308 | 3 H -0.0001591308 0.0000000000 -0.0015785172
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| 309 |
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| 310 | Max Gradient : 0.0015785174 0.0001000000 no
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| 311 | Max Displacement : 0.0066683304 0.0001000000 no
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| 312 | Gradient*Displace: 0.0000225314 0.0001000000 yes
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| 313 |
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| 314 | taking step of size 0.009061
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| 315 |
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| 316 | CLKS: changing atomic coordinates:
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| 317 | Molecular formula: H2O
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| 318 | molecule<Molecule>: (
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| 319 | symmetry = c2v
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| 320 | symmetry_frame = [
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| 321 | [ -0.0000000000000000 0.0000000000000000 1.0000000000000000]
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| 322 | [ 1.0000000000000000 0.0000000000000000 -0.0000000000000000]
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| 323 | [ -0.0000000000000000 1.0000000000000000 -0.0000000000000000]]
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| 324 | unit = "angstrom"
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| 325 | { n atoms geometry }={
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| 326 | 1 O [ -0.0845909431 0.0000000000 0.0000000000]
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| 327 | 2 H [ 0.5191046377 -0.0000000000 0.7686315397]
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| 328 | 3 H [ 0.5191046377 -0.0000000000 -0.7686315397]
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| 329 | }
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| 330 | )
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| 331 | Atomic Masses:
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| 332 | 15.99491 1.00783 1.00783
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| 333 |
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| 334 | SCF::compute: energy accuracy = 2.5956611e-08
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| 335 |
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| 336 | Initializing ShellExtent
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| 337 | nshell = 8
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| 338 | ncell = 29700
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| 339 | ave nsh/cell = 1.56044
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| 340 | max nsh/cell = 8
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| 341 | integral intermediate storage = 236328 bytes
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| 342 | integral cache = 7760632 bytes
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| 343 | nuclear repulsion energy = 9.0071525117
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| 344 |
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| 345 | Using symmetric orthogonalization.
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| 346 | n(SO): 10 1 3 5
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| 347 | Maximum orthogonalization residual = 4.63241
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| 348 | Minimum orthogonalization residual = 0.0230296
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| 349 | Total integration points = 4049
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| 350 | Integrated electron density error = -0.000090402102
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| 351 | iter 1 energy = -75.5857316763 delta = 2.13759e-01
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| 352 | Total integration points = 11317
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| 353 | Integrated electron density error = -0.000016421510
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| 354 | iter 2 energy = -75.5858054755 delta = 5.13917e-04
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| 355 | Total integration points = 11317
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| 356 | Integrated electron density error = -0.000016420792
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| 357 | iter 3 energy = -75.5858055306 delta = 1.43121e-04
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| 358 | Total integration points = 11317
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| 359 | Integrated electron density error = -0.000016434619
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| 360 | iter 4 energy = -75.5858062179 delta = 1.12381e-04
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| 361 | Total integration points = 11317
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| 362 | Integrated electron density error = -0.000016429313
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| 363 | iter 5 energy = -75.5858062899 delta = 3.05897e-05
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| 364 | Total integration points = 11317
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| 365 | Integrated electron density error = -0.000016429463
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| 366 | iter 6 energy = -75.5858062901 delta = 1.26287e-06
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| 367 | Total integration points = 11317
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| 368 | Integrated electron density error = -0.000016429455
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| 369 | iter 7 energy = -75.5858062901 delta = 6.44890e-08
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| 370 |
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| 371 | HOMO is 1 B1 = -0.194953
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| 372 | LUMO is 4 A1 = 0.064492
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| 373 |
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| 374 | total scf energy = -75.5858062901
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| 375 |
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| 376 | SCF::compute: gradient accuracy = 2.5956611e-06
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| 377 |
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| 378 | Initializing ShellExtent
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| 379 | nshell = 8
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| 380 | ncell = 29700
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| 381 | ave nsh/cell = 1.56044
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| 382 | max nsh/cell = 8
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| 383 | Total integration points = 11317
|
|---|
| 384 | Integrated electron density error = -0.000016430810
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| 385 | Total Gradient:
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| 386 | 1 O 0.0007372045 0.0000000000 0.0000000000
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| 387 | 2 H -0.0003686023 -0.0000000000 -0.0000414800
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| 388 | 3 H -0.0003686023 0.0000000000 0.0000414800
|
|---|
| 389 |
|
|---|
| 390 | Max Gradient : 0.0007372045 0.0001000000 no
|
|---|
| 391 | Max Displacement : 0.0015228854 0.0001000000 no
|
|---|
| 392 | Gradient*Displace: 0.0000015856 0.0001000000 yes
|
|---|
| 393 |
|
|---|
| 394 | taking step of size 0.002821
|
|---|
| 395 |
|
|---|
| 396 | CLKS: changing atomic coordinates:
|
|---|
| 397 | Molecular formula: H2O
|
|---|
| 398 | molecule<Molecule>: (
|
|---|
| 399 | symmetry = c2v
|
|---|
| 400 | symmetry_frame = [
|
|---|
| 401 | [ -0.0000000000000000 0.0000000000000000 1.0000000000000000]
|
|---|
| 402 | [ 1.0000000000000000 0.0000000000000000 -0.0000000000000000]
|
|---|
| 403 | [ -0.0000000000000000 1.0000000000000000 -0.0000000000000000]]
|
|---|
| 404 | unit = "angstrom"
|
|---|
| 405 | { n atoms geometry }={
|
|---|
| 406 | 1 O [ -0.0853968195 0.0000000000 0.0000000000]
|
|---|
| 407 | 2 H [ 0.5195075758 -0.0000000000 0.7680037107]
|
|---|
| 408 | 3 H [ 0.5195075758 -0.0000000000 -0.7680037107]
|
|---|
| 409 | }
|
|---|
| 410 | )
|
|---|
| 411 | Atomic Masses:
|
|---|
| 412 | 15.99491 1.00783 1.00783
|
|---|
| 413 |
|
|---|
| 414 | SCF::compute: energy accuracy = 5.9359078e-09
|
|---|
| 415 |
|
|---|
| 416 | Initializing ShellExtent
|
|---|
| 417 | nshell = 8
|
|---|
| 418 | ncell = 29700
|
|---|
| 419 | ave nsh/cell = 1.56047
|
|---|
| 420 | max nsh/cell = 8
|
|---|
| 421 | integral intermediate storage = 236328 bytes
|
|---|
| 422 | integral cache = 7760632 bytes
|
|---|
| 423 | nuclear repulsion energy = 9.0051846887
|
|---|
| 424 |
|
|---|
| 425 | Using symmetric orthogonalization.
|
|---|
| 426 | n(SO): 10 1 3 5
|
|---|
| 427 | Maximum orthogonalization residual = 4.6324
|
|---|
| 428 | Minimum orthogonalization residual = 0.0230381
|
|---|
| 429 | Total integration points = 4049
|
|---|
| 430 | Integrated electron density error = -0.000091354899
|
|---|
| 431 | iter 1 energy = -75.5857418056 delta = 2.13776e-01
|
|---|
| 432 | Total integration points = 11317
|
|---|
| 433 | Integrated electron density error = -0.000017014719
|
|---|
| 434 | iter 2 energy = -75.5858070562 delta = 2.86401e-04
|
|---|
| 435 | Total integration points = 11317
|
|---|
| 436 | Integrated electron density error = -0.000017034395
|
|---|
| 437 | iter 3 energy = -75.5858071050 delta = 8.44351e-05
|
|---|
| 438 | Total integration points = 11317
|
|---|
| 439 | Integrated electron density error = -0.000017029037
|
|---|
| 440 | iter 4 energy = -75.5858072193 delta = 4.40697e-05
|
|---|
| 441 | Total integration points = 11317
|
|---|
| 442 | Integrated electron density error = -0.000017029957
|
|---|
| 443 | iter 5 energy = -75.5858072262 delta = 9.31391e-06
|
|---|
| 444 | Total integration points = 11317
|
|---|
| 445 | Integrated electron density error = -0.000017030032
|
|---|
| 446 | iter 6 energy = -75.5858072264 delta = 1.09688e-06
|
|---|
| 447 | Total integration points = 11317
|
|---|
| 448 | Integrated electron density error = -0.000017030023
|
|---|
| 449 | iter 7 energy = -75.5858072264 delta = 1.29177e-07
|
|---|
| 450 | Total integration points = 11317
|
|---|
| 451 | Integrated electron density error = -0.000017030025
|
|---|
| 452 | iter 8 energy = -75.5858072264 delta = 2.03986e-08
|
|---|
| 453 |
|
|---|
| 454 | HOMO is 1 B1 = -0.194985
|
|---|
| 455 | LUMO is 4 A1 = 0.064382
|
|---|
| 456 |
|
|---|
| 457 | total scf energy = -75.5858072264
|
|---|
| 458 |
|
|---|
| 459 | SCF::compute: gradient accuracy = 5.9359078e-07
|
|---|
| 460 |
|
|---|
| 461 | Initializing ShellExtent
|
|---|
| 462 | nshell = 8
|
|---|
| 463 | ncell = 29700
|
|---|
| 464 | ave nsh/cell = 1.56047
|
|---|
| 465 | max nsh/cell = 8
|
|---|
| 466 | Total integration points = 11317
|
|---|
| 467 | Integrated electron density error = -0.000017030991
|
|---|
| 468 | Total Gradient:
|
|---|
| 469 | 1 O 0.0001979261 -0.0000000000 -0.0000000000
|
|---|
| 470 | 2 H -0.0000989630 -0.0000000000 -0.0000698431
|
|---|
| 471 | 3 H -0.0000989630 0.0000000000 0.0000698431
|
|---|
| 472 |
|
|---|
| 473 | Max Gradient : 0.0001979261 0.0001000000 no
|
|---|
| 474 | Max Displacement : 0.0003479700 0.0001000000 no
|
|---|
| 475 | Gradient*Displace: 0.0000000922 0.0001000000 yes
|
|---|
| 476 |
|
|---|
| 477 | taking step of size 0.000619
|
|---|
| 478 |
|
|---|
| 479 | CLKS: changing atomic coordinates:
|
|---|
| 480 | Molecular formula: H2O
|
|---|
| 481 | molecule<Molecule>: (
|
|---|
| 482 | symmetry = c2v
|
|---|
| 483 | symmetry_frame = [
|
|---|
| 484 | [ -0.0000000000000000 0.0000000000000000 1.0000000000000000]
|
|---|
| 485 | [ 1.0000000000000000 0.0000000000000000 -0.0000000000000000]
|
|---|
| 486 | [ -0.0000000000000000 1.0000000000000000 -0.0000000000000000]]
|
|---|
| 487 | unit = "angstrom"
|
|---|
| 488 | { n atoms geometry }={
|
|---|
| 489 | 1 O [ -0.0855809572 0.0000000000 0.0000000000]
|
|---|
| 490 | 2 H [ 0.5195996447 -0.0000000000 0.7679617079]
|
|---|
| 491 | 3 H [ 0.5195996447 -0.0000000000 -0.7679617079]
|
|---|
| 492 | }
|
|---|
| 493 | )
|
|---|
| 494 | Atomic Masses:
|
|---|
| 495 | 15.99491 1.00783 1.00783
|
|---|
| 496 |
|
|---|
| 497 | SCF::compute: energy accuracy = 1.6761463e-09
|
|---|
| 498 |
|
|---|
| 499 | Initializing ShellExtent
|
|---|
| 500 | nshell = 8
|
|---|
| 501 | ncell = 29700
|
|---|
| 502 | ave nsh/cell = 1.56051
|
|---|
| 503 | max nsh/cell = 8
|
|---|
| 504 | integral intermediate storage = 236328 bytes
|
|---|
| 505 | integral cache = 7760632 bytes
|
|---|
| 506 | nuclear repulsion energy = 9.0039817280
|
|---|
| 507 |
|
|---|
| 508 | Using symmetric orthogonalization.
|
|---|
| 509 | n(SO): 10 1 3 5
|
|---|
| 510 | Maximum orthogonalization residual = 4.63219
|
|---|
| 511 | Minimum orthogonalization residual = 0.0230431
|
|---|
| 512 | Total integration points = 4049
|
|---|
| 513 | Integrated electron density error = -0.000090952623
|
|---|
| 514 | iter 1 energy = -75.5857431083 delta = 2.13820e-01
|
|---|
| 515 | Total integration points = 11317
|
|---|
| 516 | Integrated electron density error = -0.000017069177
|
|---|
| 517 | iter 2 energy = -75.5858071904 delta = 7.90372e-05
|
|---|
| 518 | Total integration points = 11317
|
|---|
| 519 | Integrated electron density error = -0.000017077580
|
|---|
| 520 | iter 3 energy = -75.5858072669 delta = 2.67193e-05
|
|---|
| 521 | Total integration points = 11317
|
|---|
| 522 | Integrated electron density error = -0.000017080260
|
|---|
| 523 | iter 4 energy = -75.5858072735 delta = 1.06559e-05
|
|---|
| 524 | Total integration points = 11317
|
|---|
| 525 | Integrated electron density error = -0.000017080515
|
|---|
| 526 | iter 5 energy = -75.5858072736 delta = 1.03554e-06
|
|---|
| 527 | Total integration points = 11317
|
|---|
| 528 | Integrated electron density error = -0.000017080544
|
|---|
| 529 | iter 6 energy = -75.5858072736 delta = 2.62445e-07
|
|---|
| 530 | Total integration points = 11317
|
|---|
| 531 | Integrated electron density error = -0.000017080522
|
|---|
| 532 | iter 7 energy = -75.5858072736 delta = 1.48084e-07
|
|---|
| 533 | Total integration points = 11317
|
|---|
| 534 | Integrated electron density error = -0.000017080525
|
|---|
| 535 | iter 8 energy = -75.5858072736 delta = 2.80704e-08
|
|---|
| 536 |
|
|---|
| 537 | HOMO is 1 B1 = -0.194983
|
|---|
| 538 | LUMO is 4 A1 = 0.064334
|
|---|
| 539 |
|
|---|
| 540 | total scf energy = -75.5858072736
|
|---|
| 541 |
|
|---|
| 542 | SCF::compute: gradient accuracy = 1.6761463e-07
|
|---|
| 543 |
|
|---|
| 544 | Initializing ShellExtent
|
|---|
| 545 | nshell = 8
|
|---|
| 546 | ncell = 29700
|
|---|
| 547 | ave nsh/cell = 1.56051
|
|---|
| 548 | max nsh/cell = 8
|
|---|
| 549 | Total integration points = 11317
|
|---|
| 550 | Integrated electron density error = -0.000017080664
|
|---|
| 551 | Total Gradient:
|
|---|
| 552 | 1 O 0.0000062196 -0.0000000000 -0.0000000000
|
|---|
| 553 | 2 H -0.0000031098 0.0000000000 -0.0000060255
|
|---|
| 554 | 3 H -0.0000031098 -0.0000000000 0.0000060255
|
|---|
| 555 |
|
|---|
| 556 | Max Gradient : 0.0000062196 0.0001000000 yes
|
|---|
| 557 | Max Displacement : 0.0000147693 0.0001000000 yes
|
|---|
| 558 | Gradient*Displace: 0.0000000002 0.0001000000 yes
|
|---|
| 559 |
|
|---|
| 560 | All convergence criteria have been met.
|
|---|
| 561 | The optimization has converged.
|
|---|
| 562 |
|
|---|
| 563 | Value of the MolecularEnergy: -75.5858072736
|
|---|
| 564 |
|
|---|
| 565 | Closed Shell Kohn-Sham (CLKS) Parameters:
|
|---|
| 566 | Function Parameters:
|
|---|
| 567 | value_accuracy = 2.091521e-10 (1.676146e-09) (computed)
|
|---|
| 568 | gradient_accuracy = 2.091521e-08 (1.676146e-07) (computed)
|
|---|
| 569 | hessian_accuracy = 0.000000e+00 (1.000000e-04)
|
|---|
| 570 |
|
|---|
| 571 | Molecular Coordinates:
|
|---|
| 572 | IntMolecularCoor Parameters:
|
|---|
| 573 | update_bmat = no
|
|---|
| 574 | scale_bonds = 1
|
|---|
| 575 | scale_bends = 1
|
|---|
| 576 | scale_tors = 1
|
|---|
| 577 | scale_outs = 1
|
|---|
| 578 | symmetry_tolerance = 1.000000e-05
|
|---|
| 579 | simple_tolerance = 1.000000e-03
|
|---|
| 580 | coordinate_tolerance = 1.000000e-07
|
|---|
| 581 | have_fixed_values = 0
|
|---|
| 582 | max_update_steps = 100
|
|---|
| 583 | max_update_disp = 0.500000
|
|---|
| 584 | have_fixed_values = 0
|
|---|
| 585 |
|
|---|
| 586 | Molecular formula: H2O
|
|---|
| 587 | molecule<Molecule>: (
|
|---|
| 588 | symmetry = c2v
|
|---|
| 589 | symmetry_frame = [
|
|---|
| 590 | [ -0.0000000000000000 0.0000000000000000 1.0000000000000000]
|
|---|
| 591 | [ 1.0000000000000000 0.0000000000000000 -0.0000000000000000]
|
|---|
| 592 | [ -0.0000000000000000 1.0000000000000000 -0.0000000000000000]]
|
|---|
| 593 | unit = "angstrom"
|
|---|
| 594 | { n atoms geometry }={
|
|---|
| 595 | 1 O [ -0.0855809572 0.0000000000 0.0000000000]
|
|---|
| 596 | 2 H [ 0.5195996447 -0.0000000000 0.7679617079]
|
|---|
| 597 | 3 H [ 0.5195996447 -0.0000000000 -0.7679617079]
|
|---|
| 598 | }
|
|---|
| 599 | )
|
|---|
| 600 | Atomic Masses:
|
|---|
| 601 | 15.99491 1.00783 1.00783
|
|---|
| 602 |
|
|---|
| 603 | Bonds:
|
|---|
| 604 | STRE s1 0.97776 1 2 O-H
|
|---|
| 605 | STRE s2 0.97776 1 3 O-H
|
|---|
| 606 | Bends:
|
|---|
| 607 | BEND b1 103.52132 2 1 3 H-O-H
|
|---|
| 608 |
|
|---|
| 609 | SymmMolecularCoor Parameters:
|
|---|
| 610 | change_coordinates = no
|
|---|
| 611 | transform_hessian = yes
|
|---|
| 612 | max_kappa2 = 10.000000
|
|---|
| 613 |
|
|---|
| 614 | GaussianBasisSet:
|
|---|
| 615 | nbasis = 19
|
|---|
| 616 | nshell = 8
|
|---|
| 617 | nprim = 19
|
|---|
| 618 | name = "6-31G*"
|
|---|
| 619 | Natural Population Analysis:
|
|---|
| 620 | n atom charge ne(S) ne(P) ne(D)
|
|---|
| 621 | 1 O -0.955667 3.774306 5.171036 0.010325
|
|---|
| 622 | 2 H 0.477833 0.522167
|
|---|
| 623 | 3 H 0.477833 0.522167
|
|---|
| 624 |
|
|---|
| 625 | SCF Parameters:
|
|---|
| 626 | maxiter = 40
|
|---|
| 627 | density_reset_frequency = 10
|
|---|
| 628 | level_shift = 0.000000
|
|---|
| 629 |
|
|---|
| 630 | CLSCF Parameters:
|
|---|
| 631 | charge = 0
|
|---|
| 632 | ndocc = 5
|
|---|
| 633 | docc = [ 3 0 1 1 ]
|
|---|
| 634 |
|
|---|
| 635 | Functional:
|
|---|
| 636 | Standard Density Functional: XALPHA
|
|---|
| 637 | Sum of Functionals:
|
|---|
| 638 | +1.0000000000000000
|
|---|
| 639 | XalphaFunctional: alpha = 0.70000000
|
|---|
| 640 | Integrator:
|
|---|
| 641 | RadialAngularIntegrator:
|
|---|
| 642 | Pruned coarse grid employed
|
|---|
| 643 | CPU Wall
|
|---|
| 644 | mpqc: 7.94 9.02
|
|---|
| 645 | NAO: 0.02 0.02
|
|---|
| 646 | calc: 7.74 8.81
|
|---|
| 647 | compute gradient: 2.89 3.32
|
|---|
| 648 | nuc rep: 0.00 0.00
|
|---|
| 649 | one electron gradient: 0.07 0.08
|
|---|
| 650 | overlap gradient: 0.04 0.04
|
|---|
| 651 | two electron gradient: 2.78 3.21
|
|---|
| 652 | grad: 2.78 3.21
|
|---|
| 653 | integrate: 1.48 1.88
|
|---|
| 654 | two-body: 0.53 0.55
|
|---|
| 655 | contribution: 0.11 0.14
|
|---|
| 656 | start thread: 0.10 0.10
|
|---|
| 657 | stop thread: 0.00 0.03
|
|---|
| 658 | setup: 0.42 0.41
|
|---|
| 659 | vector: 4.81 5.46
|
|---|
| 660 | density: 0.01 0.02
|
|---|
| 661 | evals: 0.05 0.04
|
|---|
| 662 | extrap: 0.05 0.07
|
|---|
| 663 | fock: 3.80 4.43
|
|---|
| 664 | accum: 0.00 0.00
|
|---|
| 665 | init pmax: 0.00 0.00
|
|---|
| 666 | integrate: 3.19 3.79
|
|---|
| 667 | local data: 0.01 0.00
|
|---|
| 668 | setup: 0.11 0.10
|
|---|
| 669 | start thread: 0.12 0.14
|
|---|
| 670 | stop thread: 0.00 0.01
|
|---|
| 671 | sum: 0.00 0.00
|
|---|
| 672 | symm: 0.11 0.12
|
|---|
| 673 | input: 0.18 0.19
|
|---|
| 674 | vector: 0.03 0.04
|
|---|
| 675 | density: 0.01 0.00
|
|---|
| 676 | evals: 0.00 0.00
|
|---|
| 677 | extrap: 0.00 0.01
|
|---|
| 678 | fock: 0.02 0.02
|
|---|
| 679 | accum: 0.00 0.00
|
|---|
| 680 | ao_gmat: 0.01 0.01
|
|---|
| 681 | start thread: 0.00 0.00
|
|---|
| 682 | stop thread: 0.00 0.00
|
|---|
| 683 | init pmax: 0.00 0.00
|
|---|
| 684 | local data: 0.00 0.00
|
|---|
| 685 | setup: 0.01 0.01
|
|---|
| 686 | sum: 0.00 0.00
|
|---|
| 687 | symm: 0.00 0.01
|
|---|
| 688 |
|
|---|
| 689 | End Time: Sat Apr 6 14:01:01 2002
|
|---|
| 690 |
|
|---|
