1
2                    MPQC: Massively Parallel Quantum Chemistry
3                                Version 2.3.0-alpha
4
5  Machine:    i686-pc-linux-gnu
6  User:       cljanss@n68
7  Start Time: Sun Jan  9 18:46:04 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
18  IntCoorGen: generated 4 coordinates.
19  Forming optimization coordinates:
20    SymmMolecularCoor::form_variable_coordinates()
21      expected 3 coordinates
22      found 1 variable coordinates
23      found 0 constant coordinates
24  Reading file /home/cljanss/src/SC/lib/basis/4-31g.kv.
25      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.
26
27      CLSCF::init: total charge = 0
28
29      Starting from core Hamiltonian guess
30
31      Using symmetric orthogonalization.
32      n(basis):             3     0     0     0     0     2     1     1
33      Maximum orthogonalization residual = 1.78036
34      Minimum orthogonalization residual = 0.220063
35      docc = [ 2 0 0 0 0 1 0 0 ]
36      nbasis = 7
37
38  CLSCF::init: total charge = 0
39
40  Projecting guess wavefunction into the present basis set
41
42      SCF::compute: energy accuracy = 1.0000000e-06
43
44      integral intermediate storage = 15938 bytes
45      integral cache = 31983614 bytes
46      nuclear repulsion energy =    3.4600050896
47
48                       565 integrals
49      iter     1 energy =  -15.5444771441 delta = 4.81608e-01
50                       565 integrals
51      iter     2 energy =  -15.5609921596 delta = 5.17665e-02
52                       565 integrals
53      iter     3 energy =  -15.5612747550 delta = 8.23412e-03
54                       565 integrals
55      iter     4 energy =  -15.5612780248 delta = 1.04461e-03
56                       565 integrals
57      iter     5 energy =  -15.5612780338 delta = 5.77150e-05
58
59      HOMO is     1 B1u =  -0.427823
60      LUMO is     1 B2u =   0.211050
61
62      total scf energy =  -15.5612780338
63
64      Projecting the guess density.
65
66        The number of electrons in the guess density = 6
67        Using symmetric orthogonalization.
68        n(basis):             5     0     0     0     0     4     2     2
69        Maximum orthogonalization residual = 3.13833
70        Minimum orthogonalization residual = 0.0216112
71        The number of electrons in the projected density = 5.99844
72
73  docc = [ 2 0 0 0 0 1 0 0 ]
74  nbasis = 13
75
76  Molecular formula H2Be
77
78  MPQC options:
79    matrixkit     = <ReplSCMatrixKit>
80    filename      = basis1_beh2scf431gd2h
81    restart_file  = basis1_beh2scf431gd2h.ckpt
82    restart       = no
83    checkpoint    = no
84    savestate     = no
85    do_energy     = yes
86    do_gradient   = yes
87    optimize      = no
88    write_pdb     = no
89    print_mole    = yes
90    print_timings = yes
91
92
93  SCF::compute: energy accuracy = 1.0000000e-08
94
95  integral intermediate storage = 22252 bytes
96  integral cache = 31976292 bytes
97  nuclear repulsion energy =    3.4600050896
98
99                  3990 integrals
100  iter     1 energy =  -15.7411700920 delta = 2.33566e-01
101                  3993 integrals
102  iter     2 energy =  -15.7536682910 delta = 2.37303e-02
103                  3991 integrals
104  iter     3 energy =  -15.7539545127 delta = 5.16242e-03
105                  3994 integrals
106  iter     4 energy =  -15.7539599203 delta = 9.89478e-04
107                  3994 integrals
108  iter     5 energy =  -15.7539599725 delta = 8.03368e-05
109                  3994 integrals
110  iter     6 energy =  -15.7539599732 delta = 7.96845e-06
111                  3994 integrals
112  iter     7 energy =  -15.7539599732 delta = 6.31994e-07
113
114  HOMO is     1 B1u =  -0.450062
115  LUMO is     1 B2u =   0.105630
116
117  total scf energy =  -15.7539599732
118
119  SCF::compute: gradient accuracy = 1.0000000e-06
120
121  Total Gradient:
122       1  Be   0.0000000000   0.0000000000   0.0000000000
123       2   H   0.0000000000   0.0000000000  -0.0109056013
124       3   H   0.0000000000   0.0000000000   0.0109056013
125Value of the MolecularEnergy:  -15.7539599732
126
127
128  Gradient of the MolecularEnergy:
129      1   -0.0154228492
130
131  Function Parameters:
132    value_accuracy    = 7.021346e-09 (1.000000e-08) (computed)
133    gradient_accuracy = 7.021346e-07 (1.000000e-06) (computed)
134    hessian_accuracy  = 0.000000e+00 (1.000000e-04)
135
136  Molecular Coordinates:
137    IntMolecularCoor Parameters:
138      update_bmat = no
139      scale_bonds = 1.0000000000
140      scale_bends = 1.0000000000
141      scale_tors = 1.0000000000
142      scale_outs = 1.0000000000
143      symmetry_tolerance = 1.000000e-05
144      simple_tolerance = 1.000000e-03
145      coordinate_tolerance = 1.000000e-07
146      have_fixed_values = 0
147      max_update_steps = 100
148      max_update_disp = 0.500000
149      have_fixed_values = 0
150
151    Molecular formula: H2Be
152    molecule<Molecule>: (
153      symmetry = d2h
154      unit = "angstrom"
155      {  n atoms                        geometry                     }={
156         1    Be [    0.0000000000     0.0000000000     0.0000000000]
157         2     H [    0.0000000000     0.0000000000     1.3000000000]
158         3     H [    0.0000000000     0.0000000000    -1.3000000000]
159      }
160    )
161    Atomic Masses:
162        9.01218    1.00783    1.00783
163
164    Bonds:
165      STRE       s1     1.30000    1    2         Be-H
166      STRE       s2     1.30000    1    3         Be-H
167    Bends:
168      LINIP      b1     0.00000    2    1    3      H-Be-H
169      LINOP      b2     0.00000    2    1    3      H-Be-H
170
171    SymmMolecularCoor Parameters:
172      change_coordinates = no
173      transform_hessian = yes
174      max_kappa2 = 10.000000
175
176  GaussianBasisSet:
177    nbasis = 13
178    nshell = 7
179    nprim  = 16
180    name = "4-31G"
181  Natural Population Analysis:
182     n   atom    charge     ne(S)     ne(P)
183      1   Be    1.183856  2.687589  0.128555
184      2    H   -0.591928  1.591928
185      3    H   -0.591928  1.591928
186
187  SCF Parameters:
188    maxiter = 40
189    density_reset_frequency = 10
190    level_shift = 0.000000
191
192  CLSCF Parameters:
193    charge = 0.0000000000
194    ndocc = 3
195    docc = [ 2 0 0 0 0 1 0 0 ]
196
197  The following keywords in "basis1_beh2scf431gd2h.in" were ignored:
198    mpqc:mole:guess_wavefunction:multiplicity
199    mpqc:mole:multiplicity
200
201                               CPU Wall
202mpqc:                         0.17 0.17
203  NAO:                        0.01 0.01
204  calc:                       0.07 0.07
205    compute gradient:         0.02 0.02
206      nuc rep:                0.00 0.00
207      one electron gradient:  0.01 0.00
208      overlap gradient:       0.00 0.00
209      two electron gradient:  0.01 0.01
210        contribution:         0.01 0.01
211          start thread:       0.01 0.01
212          stop thread:        0.00 0.00
213        setup:                0.00 0.01
214    vector:                   0.05 0.05
215      density:                0.00 0.00
216      evals:                  0.00 0.00
217      extrap:                 0.00 0.01
218      fock:                   0.04 0.03
219        accum:                0.00 0.00
220        ao_gmat:              0.01 0.01
221          start thread:       0.01 0.01
222          stop thread:        0.00 0.00
223        init pmax:            0.00 0.00
224        local data:           0.00 0.00
225        setup:                0.00 0.01
226        sum:                  0.00 0.00
227        symm:                 0.01 0.01
228  input:                      0.09 0.09
229    vector:                   0.02 0.02
230      density:                0.00 0.00
231      evals:                  0.00 0.00
232      extrap:                 0.00 0.00
233      fock:                   0.02 0.01
234        accum:                0.00 0.00
235        ao_gmat:              0.00 0.00
236          start thread:       0.00 0.00
237          stop thread:        0.00 0.00
238        init pmax:            0.00 0.00
239        local data:           0.00 0.00
240        setup:                0.01 0.01
241        sum:                  0.00 0.00
242        symm:                 0.01 0.01
243
244  End Time: Sun Jan  9 18:46:05 2005
245
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