1
2                    MPQC: Massively Parallel Quantum Chemistry
3                                Version 2.3.0-alpha
4
5  Machine:    i686-pc-linux-gnu
6  User:       cljanss@n102
7  Start Time: Sun Jan  9 18:46:46 2005
8
9  Using ProcMessageGrp for message passing (number of nodes = 1).
10  Using PthreadThreadGrp for threading (number of threads = 1).
11  Using ProcMemoryGrp for distributed shared memory.
12  Total number of processors = 1
13
14  Using IntegralV3 by default for molecular integrals evaluation
15
16  Reading file /home/cljanss/src/SC/lib/atominfo.kv.
17  WARNING: two unbound groups of atoms
18           consider using extra_bonds input
19
20           adding bond between 1 and 2
21
22  IntCoorGen: generated 1 coordinates.
23  Forming optimization coordinates:
24    SymmMolecularCoor::form_variable_coordinates()
25      expected 0 coordinates
26      found 1 variable coordinates
27      found 0 constant coordinates
28  Reading file /home/cljanss/src/SC/lib/basis/aug-cc-pv5z.kv.
29      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.
30
31      CLSCF::init: total charge = 0
32
33      Starting from core Hamiltonian guess
34
35      Using symmetric orthogonalization.
36      n(basis):             1     0     0     0     0     1     0     0
37      Maximum orthogonalization residual = 1.65987
38      Minimum orthogonalization residual = 0.340127
39      docc = [ 1 0 0 0 0 0 0 0 ]
40      nbasis = 2
41
42  CLSCF::init: total charge = 0
43
44  Projecting guess wavefunction into the present basis set
45
46      SCF::compute: energy accuracy = 1.0000000e-06
47
48      integral intermediate storage = 2107 bytes
49      integral cache = 31997845 bytes
50      nuclear repulsion energy =    0.7151043905
51
52                         4 integrals
53      iter     1 energy =   -1.1167593102 delta = 6.95656e-01
54                         4 integrals
55      iter     2 energy =   -1.1167593102 delta = 0.00000e+00
56
57      HOMO is     1  Ag =  -0.578554
58      LUMO is     1 B1u =   0.671144
59
60      total scf energy =   -1.1167593102
61
62      Projecting the guess density.
63
64        The number of electrons in the guess density = 2
65        Using symmetric orthogonalization.
66        n(basis):            31    11    19    19    11    31    19    19
67        Maximum orthogonalization residual = 6.63706
68        Minimum orthogonalization residual = 5.57489e-06
69        The number of electrons in the projected density = 1.99969
70
71  docc = [ 1 0 0 0 0 0 0 0 ]
72  nbasis = 160
73
74  Molecular formula H2
75
76  MPQC options:
77    matrixkit     = <ReplSCMatrixKit>
78    filename      = basis1_h2scfaugccpv5zd2h
79    restart_file  = basis1_h2scfaugccpv5zd2h.ckpt
80    restart       = no
81    checkpoint    = no
82    savestate     = no
83    do_energy     = yes
84    do_gradient   = yes
85    optimize      = no
86    write_pdb     = no
87    print_mole    = yes
88    print_timings = yes
89
90
91  SCF::compute: energy accuracy = 1.0000000e-08
92
93  integral intermediate storage = 3263804 bytes
94  integral cache = 28530116 bytes
95  nuclear repulsion energy =    0.7151043905
96
97              44232136 integrals
98  iter     1 energy =   -1.1254050851 delta = 3.23451e-03
99              44233018 integrals
100  iter     2 energy =   -1.1333289735 delta = 5.27155e-04
101              44233018 integrals
102  iter     3 energy =   -1.1336072054 delta = 1.17784e-04
103              44233018 integrals
104  iter     4 energy =   -1.1336183432 delta = 2.78663e-05
105              44233018 integrals
106  iter     5 energy =   -1.1336187746 delta = 7.14224e-06
107              44233018 integrals
108  iter     6 energy =   -1.1336187751 delta = 5.02574e-07
109              44233018 integrals
110  iter     7 energy =   -1.1336187751 delta = 2.41691e-08
111
112  HOMO is     1  Ag =  -0.594914
113  LUMO is     2  Ag =   0.038624
114
115  total scf energy =   -1.1336187751
116
117  SCF::compute: gradient accuracy = 1.0000000e-06
118
119  Total Gradient:
120       1   H   0.0000000000   0.0000000000   0.0047586011
121       2   H   0.0000000000   0.0000000000  -0.0047586011
122Value of the MolecularEnergy:   -1.1336187751
123
124
125  Gradient of the MolecularEnergy:
126      1    0.0047586011
127
128  Function Parameters:
129    value_accuracy    = 5.421192e-09 (1.000000e-08) (computed)
130    gradient_accuracy = 5.421192e-07 (1.000000e-06) (computed)
131    hessian_accuracy  = 0.000000e+00 (1.000000e-04)
132
133  Molecular Coordinates:
134    IntMolecularCoor Parameters:
135      update_bmat = no
136      scale_bonds = 1.0000000000
137      scale_bends = 1.0000000000
138      scale_tors = 1.0000000000
139      scale_outs = 1.0000000000
140      symmetry_tolerance = 1.000000e-05
141      simple_tolerance = 1.000000e-03
142      coordinate_tolerance = 1.000000e-07
143      have_fixed_values = 0
144      max_update_steps = 100
145      max_update_disp = 0.500000
146      have_fixed_values = 0
147
148    Molecular formula: H2
149    molecule<Molecule>: (
150      symmetry = d2h
151      unit = "angstrom"
152      {  n atoms                        geometry                     }={
153         1     H [    0.0000000000     0.0000000000     0.3700000000]
154         2     H [    0.0000000000     0.0000000000    -0.3700000000]
155      }
156    )
157    Atomic Masses:
158        1.00783    1.00783
159
160    Bonds:
161      STRE       s1     0.74000    1    2         H-H
162
163    SymmMolecularCoor Parameters:
164      change_coordinates = no
165      transform_hessian = yes
166      max_kappa2 = 10.000000
167
168  GaussianBasisSet:
169    nbasis = 160
170    nshell = 40
171    nprim  = 46
172    name = "aug-cc-pV5Z"
173  Natural Population Analysis:
174     n   atom    charge     ne(S)     ne(P)     ne(D)     ne(F)     ne(G)
175      1    H   -0.000000  0.997232  0.001689  0.000672  0.000374  0.000033
176      2    H   -0.000000  0.997232  0.001689  0.000672  0.000374  0.000033
177
178  SCF Parameters:
179    maxiter = 40
180    density_reset_frequency = 10
181    level_shift = 0.000000
182
183  CLSCF Parameters:
184    charge = 0.0000000000
185    ndocc = 1
186    docc = [ 1 0 0 0 0 0 0 0 ]
187
188  The following keywords in "basis1_h2scfaugccpv5zd2h.in" were ignored:
189    mpqc:mole:guess_wavefunction:multiplicity
190    mpqc:mole:multiplicity
191
192                                 CPU   Wall
193mpqc:                         122.37 122.40
194  NAO:                          0.45   0.45
195  calc:                       121.45 121.46
196    compute gradient:          43.00  43.00
197      nuc rep:                  0.00   0.00
198      one electron gradient:    0.68   0.69
199      overlap gradient:         0.22   0.22
200      two electron gradient:   42.10  42.10
201        contribution:          39.83  39.83
202          start thread:        39.82  39.82
203          stop thread:          0.00   0.00
204        setup:                  2.27   2.27
205    vector:                    78.45  78.45
206      density:                  0.00   0.01
207      evals:                    0.04   0.02
208      extrap:                   0.02   0.02
209      fock:                    78.17  78.19
210        accum:                  0.00   0.00
211        ao_gmat:               76.84  76.85
212          start thread:        76.84  76.85
213          stop thread:          0.00   0.00
214        init pmax:              0.00   0.00
215        local data:             0.07   0.05
216        setup:                  0.56   0.58
217        sum:                    0.00   0.00
218        symm:                   0.63   0.63
219  input:                        0.47   0.49
220    vector:                     0.01   0.00
221      density:                  0.01   0.00
222      evals:                    0.00   0.00
223      extrap:                   0.00   0.00
224      fock:                     0.00   0.00
225        accum:                  0.00   0.00
226        ao_gmat:                0.00   0.00
227          start thread:         0.00   0.00
228          stop thread:          0.00   0.00
229        init pmax:              0.00   0.00
230        local data:             0.00   0.00
231        setup:                  0.00   0.00
232        sum:                    0.00   0.00
233        symm:                   0.00   0.00
234
235  End Time: Sun Jan  9 18:48:49 2005
236
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