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 05:05:57 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.
15
IntCoorGen: generated 8 coordinates.
16
Forming optimization coordinates:
17
SymmMolecularCoor::form_variable_coordinates()
18
expected 6 coordinates
19
found 2 variable coordinates
20
found 0 constant coordinates
21
Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/cc-pvdz.kv.
22
Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.
24
CLSCF::init: total charge = 0
26
Starting from core Hamiltonian guess
28
Using symmetric orthogonalization.
29
n(SO): 4 0 1 1 0 4 1 1
30
Maximum orthogonalization residual = 2.07122
31
Minimum orthogonalization residual = 0.115954
32
docc = [ 3 0 0 0 0 2 1 1 ]
35
CLSCF::init: total charge = 0
37
Projecting guess wavefunction into the present basis set
39
SCF::compute: energy accuracy = 1.0000000e-06
41
integral intermediate storage = 52090 bytes
42
integral cache = 31946662 bytes
43
nuclear repulsion energy = 25.3653876497
46
iter 1 energy = -75.7984057530 delta = 4.66360e-01
48
iter 2 energy = -75.8545168491 delta = 5.32176e-02
50
iter 3 energy = -75.8559619467 delta = 1.03700e-02
52
iter 4 energy = -75.8559903565 delta = 1.63522e-03
54
iter 5 energy = -75.8559904608 delta = 9.35105e-05
56
iter 6 energy = -75.8559904689 delta = 4.30256e-06
58
HOMO is 1 B2u = -0.366169
59
LUMO is 1 B2g = 0.414674
61
total scf energy = -75.8559904689
63
Projecting the guess density.
65
The number of electrons in the guess density = 14
66
Using symmetric orthogonalization.
67
n(SO): 10 1 4 4 1 10 4 4
68
Maximum orthogonalization residual = 3.85264
69
Minimum orthogonalization residual = 0.000692297
70
The number of electrons in the projected density = 13.9781
72
docc = [ 3 0 0 0 0 2 1 1 ]
75
Molecular formula C2H2
78
matrixkit = <ReplSCMatrixKit>
79
filename = symm2_c2h2scfccpvdzd2h
80
restart_file = symm2_c2h2scfccpvdzd2h.ckpt
91
SCF::compute: energy accuracy = 1.0000000e-08
93
integral intermediate storage = 357952 bytes
94
integral cache = 31630192 bytes
95
nuclear repulsion energy = 25.3653876497
98
iter 1 energy = -76.7049985367 delta = 1.27209e-01
100
iter 2 energy = -76.8158220673 delta = 2.08061e-02
102
iter 3 energy = -76.8226597791 delta = 4.65451e-03
104
iter 4 energy = -76.8234178720 delta = 1.86062e-03
106
iter 5 energy = -76.8234871756 delta = 4.70714e-04
108
iter 6 energy = -76.8234920252 delta = 1.74991e-04
110
iter 7 energy = -76.8234920741 delta = 2.05665e-05
112
iter 8 energy = -76.8234920742 delta = 6.90717e-07
114
iter 9 energy = -76.8234920742 delta = 9.35007e-08
116
iter 10 energy = -76.8234920742 delta = 1.58362e-08
118
HOMO is 1 B2u = -0.416339
119
LUMO is 3 B1u = 0.193597
121
total scf energy = -76.8234920742
123
SCF::compute: gradient accuracy = 1.0000000e-06
126
1 H 0.0000000000 0.0000000000 0.0055143817
127
2 C 0.0000000000 0.0000000000 -0.0906283514
128
3 C 0.0000000000 0.0000000000 0.0906283514
129
4 H 0.0000000000 0.0000000000 -0.0055143817
131
Value of the MolecularEnergy: -76.8234920742
134
Gradient of the MolecularEnergy:
139
value_accuracy = 1.738803e-09 (1.000000e-08) (computed)
140
gradient_accuracy = 1.738803e-07 (1.000000e-06) (computed)
141
hessian_accuracy = 0.000000e+00 (1.000000e-04)
143
Molecular Coordinates:
144
IntMolecularCoor Parameters:
146
scale_bonds = 1.0000000000
147
scale_bends = 1.0000000000
148
scale_tors = 1.0000000000
149
scale_outs = 1.0000000000
150
symmetry_tolerance = 1.000000e-05
151
simple_tolerance = 1.000000e-03
152
coordinate_tolerance = 1.000000e-07
153
have_fixed_values = 0
154
max_update_steps = 100
155
max_update_disp = 0.500000
156
have_fixed_values = 0
158
Molecular formula: C2H2
159
molecule<Molecule>: (
162
{ n atoms geometry }={
163
1 H [ 0.0000000000 0.0000000000 1.6500000000]
164
2 C [ 0.0000000000 0.0000000000 0.5800000000]
165
3 C [ 0.0000000000 0.0000000000 -0.5800000000]
166
4 H [ 0.0000000000 0.0000000000 -1.6500000000]
170
1.00783 12.00000 12.00000 1.00783
173
STRE s1 1.07000 1 2 H-C
174
STRE s2 1.16000 2 3 C-C
175
STRE s3 1.07000 3 4 C-H
177
LINIP b1 0.00000 1 2 3 H-C-C
178
LINOP b2 0.00000 1 2 3 H-C-C
179
LINIP b3 0.00000 2 3 4 C-C-H
180
LINOP b4 0.00000 2 3 4 C-C-H
182
STOR st1 -0.00000 1 2 3 4 H-C-C-H
184
SymmMolecularCoor Parameters:
185
change_coordinates = no
186
transform_hessian = yes
187
max_kappa2 = 10.000000
194
Natural Population Analysis:
195
n atom charge ne(S) ne(P) ne(D)
196
1 H 0.232037 0.765972 0.001991
197
2 C -0.232037 2.999005 3.226093 0.006940
198
3 C -0.232037 2.999005 3.226093 0.006940
199
4 H 0.232037 0.765972 0.001991
203
density_reset_frequency = 10
204
level_shift = 0.000000
207
charge = 0.0000000000
209
docc = [ 3 0 0 0 0 2 1 1 ]
211
The following keywords in "symm2_c2h2scfccpvdzd2h.in" were ignored:
212
mpqc:mole:guess_wavefunction:multiplicity
213
mpqc:mole:multiplicity
219
compute gradient: 1.01 1.37
221
one electron gradient: 0.09 0.09
222
overlap gradient: 0.03 0.03
223
two electron gradient: 0.89 1.25
224
contribution: 0.42 0.78
225
start thread: 0.42 0.46
226
stop thread: 0.00 0.32
235
start thread: 0.38 0.43
236
stop thread: 0.00 0.08
238
local data: 0.00 0.00
250
start thread: 0.01 0.01
251
stop thread: 0.00 0.00
253
local data: 0.00 0.00
258
End Time: Sun Apr 7 05:06:00 2002