2
MPQC: Massively Parallel Quantum Chemistry
3
Version 2.1.0-alpha-gcc3
5
Machine: i686-pc-linux-gnu
6
User: cljanss@aros.ca.sandia.gov
7
Start Time: Sun Apr 7 06:10:21 2002
9
Using ProcMessageGrp for message passing (number of nodes = 1).
10
Using PthreadThreadGrp for threading (number of threads = 2).
11
Using ProcMemoryGrp for distributed shared memory.
12
Total number of processors = 2
13
Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.
14
Molecule: setting point group to c2v
16
IntCoorGen: generated 19 coordinates.
17
Forming optimization coordinates:
18
SymmMolecularCoor::form_variable_coordinates()
19
expected 12 coordinates
20
found 4 variable coordinates
21
found 0 constant coordinates
22
Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.
23
Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.
25
CLSCF::init: total charge = 0
27
Starting from core Hamiltonian guess
29
Using symmetric orthogonalization.
31
Maximum orthogonalization residual = 2.4663
32
Minimum orthogonalization residual = 0.276481
36
CLSCF::init: total charge = 0
38
Using symmetric orthogonalization.
40
Maximum orthogonalization residual = 2.4663
41
Minimum orthogonalization residual = 0.276481
42
Using guess wavefunction as starting vector
44
SCF::compute: energy accuracy = 1.0000000e-06
46
integral intermediate storage = 80376 bytes
47
integral cache = 31917944 bytes
48
nuclear repulsion energy = 53.7401465473
51
iter 1 energy = -148.6535863778 delta = 5.89972e-01
53
iter 2 energy = -149.2720059486 delta = 1.74667e-01
55
iter 3 energy = -149.3164057107 delta = 5.67180e-02
57
iter 4 energy = -149.3211409602 delta = 2.58473e-02
59
iter 5 energy = -149.3214939424 delta = 6.80631e-03
61
iter 6 energy = -149.3215640880 delta = 3.28037e-03
63
iter 7 energy = -149.3215667699 delta = 6.46400e-04
65
iter 8 energy = -149.3215670052 delta = 1.95215e-04
67
iter 9 energy = -149.3215670062 delta = 8.01440e-06
69
HOMO is 4 B2 = 0.030553
70
LUMO is 5 A1 = 0.475039
72
total scf energy = -149.3215670062
77
Molecular formula H4O2
80
matrixkit = <ReplSCMatrixKit>
81
filename = symm3_h2ostack_c2v_scfsto3gauto
82
restart_file = symm3_h2ostack_c2v_scfsto3gauto.ckpt
93
SCF::compute: energy accuracy = 1.0000000e-08
95
integral intermediate storage = 80376 bytes
96
integral cache = 31917944 bytes
97
nuclear repulsion energy = 53.7401465473
100
iter 1 energy = -149.3215669212 delta = 6.20472e-01
102
iter 2 energy = -149.3215670062 delta = 7.28503e-07
104
iter 3 energy = -149.3215670062 delta = 2.62590e-07
106
iter 4 energy = -149.3215670062 delta = 1.71651e-07
108
iter 5 energy = -149.3215670062 delta = 1.94163e-07
110
iter 6 energy = -149.3215670063 delta = 6.87156e-08
112
HOMO is 4 B2 = 0.030553
113
LUMO is 5 A1 = 0.475039
115
total scf energy = -149.3215670063
117
SCF::compute: gradient accuracy = 1.0000000e-06
120
1 O 0.0000000000 -1.1011108068 -0.0488739879
121
2 H 0.0064695581 -0.0497882064 0.0244369939
122
3 H -0.0064695581 -0.0497882064 0.0244369939
123
4 O -0.0000000000 1.1011108068 -0.0488739879
124
5 H 0.0064695581 0.0497882064 0.0244369939
125
6 H -0.0064695581 0.0497882064 0.0244369939
127
Value of the MolecularEnergy: -149.3215670063
130
Gradient of the MolecularEnergy:
137
value_accuracy = 5.771286e-09 (1.000000e-08) (computed)
138
gradient_accuracy = 5.771286e-07 (1.000000e-06) (computed)
139
hessian_accuracy = 0.000000e+00 (1.000000e-04)
141
Molecular Coordinates:
142
IntMolecularCoor Parameters:
144
scale_bonds = 1.0000000000
145
scale_bends = 1.0000000000
146
scale_tors = 1.0000000000
147
scale_outs = 1.0000000000
148
symmetry_tolerance = 1.000000e-05
149
simple_tolerance = 1.000000e-03
150
coordinate_tolerance = 1.000000e-07
151
have_fixed_values = 0
152
max_update_steps = 100
153
max_update_disp = 0.500000
154
have_fixed_values = 0
156
Molecular formula: H4O2
157
molecule<Molecule>: (
160
{ n atoms geometry }={
161
1 O [ -0.0000000000 0.7000000000 0.0620074889]
162
2 H [ 0.7839759000 0.7000000000 -0.4920519211]
163
3 H [ -0.7839759000 0.7000000000 -0.4920519211]
164
4 O [ -0.0000000000 -0.7000000000 0.0620074889]
165
5 H [ 0.7839759000 -0.7000000000 -0.4920519211]
166
6 H [ -0.7839759000 -0.7000000000 -0.4920519211]
170
15.99491 1.00783 1.00783 15.99491 1.00783
174
STRE s1 0.96000 1 2 O-H
175
STRE s2 0.96000 1 3 O-H
176
STRE s3 1.40000 1 4 O-O
177
STRE s4 0.96000 4 5 O-H
178
STRE s5 0.96000 4 6 O-H
180
BEND b1 109.50000 2 1 3 H-O-H
181
BEND b2 90.00000 2 1 4 H-O-O
182
BEND b3 90.00000 3 1 4 H-O-O
183
BEND b4 90.00000 1 4 5 O-O-H
184
BEND b5 90.00000 1 4 6 O-O-H
185
BEND b6 109.50000 5 4 6 H-O-H
187
TORS t1 -0.00000 2 1 4 5 H-O-O-H
188
TORS t2 109.50000 3 1 4 5 H-O-O-H
189
TORS t3 -109.50000 2 1 4 6 H-O-O-H
190
TORS t4 0.00000 3 1 4 6 H-O-O-H
192
OUT o1 -70.50000 2 1 3 4 H-O-H-O
193
OUT o2 70.50000 3 1 2 4 H-O-H-O
194
OUT o3 -70.50000 5 4 1 6 H-O-O-H
195
OUT o4 70.50000 6 4 1 5 H-O-O-H
197
SymmMolecularCoor Parameters:
198
change_coordinates = no
199
transform_hessian = yes
200
max_kappa2 = 10.000000
207
Natural Population Analysis:
208
n atom charge ne(S) ne(P)
209
1 O -0.338358 3.728838 4.609521
210
2 H 0.169179 0.830821
211
3 H 0.169179 0.830821
212
4 O -0.338358 3.728838 4.609521
213
5 H 0.169179 0.830821
214
6 H 0.169179 0.830821
218
density_reset_frequency = 10
219
level_shift = 0.000000
222
charge = 0.0000000000
226
The following keywords in "symm3_h2ostack_c2v_scfsto3gauto.in" were ignored:
227
mpqc:mole:guess_wavefunction:multiplicity
228
mpqc:mole:multiplicity
234
compute gradient: 0.12 0.17
236
one electron gradient: 0.03 0.03
237
overlap gradient: 0.01 0.01
238
two electron gradient: 0.08 0.13
239
contribution: 0.01 0.06
240
start thread: 0.01 0.02
241
stop thread: 0.00 0.03
250
start thread: 0.01 0.02
251
stop thread: 0.00 0.00
253
local data: 0.00 0.00
265
start thread: 0.02 0.02
266
stop thread: 0.00 0.00
268
local data: 0.00 0.00
273
End Time: Sun Apr 7 06:10:22 2002