source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/clscf_h2ohfk6311gssc2v.out

Candidate_v1.7.1 stable v1.7.1
Last change on this file was 860145, checked in by Frederik Heber <heber@…>, 9 years ago

Merge commit '0b990dfaa8c6007a996d030163a25f7f5fc8a7e7' as 'ThirdParty/mpqc_open'
  • Property mode set to 100644
File size: 9.8 KB
Line 
1
2 MPQC: Massively Parallel Quantum Chemistry
3 Version 2.1.0-alpha-gcc3
4
5 Machine: i686-pc-linux-gnu
6 User: cljanss@aros.ca.sandia.gov
7 Start Time: Sat Apr 6 13:14:57 2002
8
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
15 IntCoorGen: generated 3 coordinates.
16 Forming optimization coordinates:
17 SymmMolecularCoor::form_variable_coordinates()
18 expected 3 coordinates
19 found 2 variable coordinates
20 found 0 constant coordinates
21 Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-311gSS.kv.
22 Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.
23
24 CLSCF::init: total charge = 0
25
26 Starting from core Hamiltonian guess
27
28 Using symmetric orthogonalization.
29 n(SO): 4 0 2 1
30 Maximum orthogonalization residual = 1.9104
31 Minimum orthogonalization residual = 0.344888
32 docc = [ 3 0 1 1 ]
33 nbasis = 7
34
35 CLSCF::init: total charge = 0
36
37 Projecting guess wavefunction into the present basis set
38
39 SCF::compute: energy accuracy = 1.0000000e-06
40
41 integral intermediate storage = 31876 bytes
42 integral cache = 31967676 bytes
43 nuclear repulsion energy = 9.1571164588
44
45 565 integrals
46 iter 1 energy = -74.6468200575 delta = 7.47315e-01
47 565 integrals
48 iter 2 energy = -74.9403205745 delta = 2.28186e-01
49 565 integrals
50 iter 3 energy = -74.9595588694 delta = 6.73664e-02
51 565 integrals
52 iter 4 energy = -74.9606496999 delta = 1.99313e-02
53 565 integrals
54 iter 5 energy = -74.9607021286 delta = 4.63824e-03
55 565 integrals
56 iter 6 energy = -74.9607024815 delta = 3.51696e-04
57 565 integrals
58 iter 7 energy = -74.9607024827 delta = 2.28520e-05
59
60 HOMO is 1 B2 = -0.386942
61 LUMO is 4 A1 = 0.592900
62
63 total scf energy = -74.9607024827
64
65 Projecting the guess density.
66
67 The number of electrons in the guess density = 10
68 Using symmetric orthogonalization.
69 n(SO): 14 2 9 5
70 Maximum orthogonalization residual = 4.46641
71 Minimum orthogonalization residual = 0.0188915
72 The number of electrons in the projected density = 9.99139
73
74 docc = [ 3 0 1 1 ]
75 nbasis = 30
76
77 Molecular formula H2O
78
79 MPQC options:
80 matrixkit = <ReplSCMatrixKit>
81 filename = clscf_h2ohfk6311gssc2v
82 restart_file = clscf_h2ohfk6311gssc2v.ckpt
83 restart = no
84 checkpoint = no
85 savestate = no
86 do_energy = yes
87 do_gradient = yes
88 optimize = no
89 write_pdb = no
90 print_mole = yes
91 print_timings = yes
92
93 SCF::compute: energy accuracy = 1.0000000e-08
94
95 Initializing ShellExtent
96 nshell = 13
97 ncell = 54760
98 ave nsh/cell = 1.57922
99 max nsh/cell = 13
100 integral intermediate storage = 260598 bytes
101 integral cache = 31731962 bytes
102 nuclear repulsion energy = 9.1571164588
103
104 Total integration points = 4049
105 Integrated electron density error = -0.000222256213
106 iter 1 energy = -75.7283928106 delta = 9.87876e-02
107 Total integration points = 11317
108 Integrated electron density error = -0.000011398750
109 iter 2 energy = -76.0314750633 delta = 3.60088e-02
110 Total integration points = 11317
111 Integrated electron density error = -0.000009739258
112 iter 3 energy = -76.0437203774 delta = 6.51247e-03
113 Total integration points = 24639
114 Integrated electron density error = -0.000004529431
115 iter 4 energy = -76.0452919297 delta = 2.49144e-03
116 Total integration points = 24639
117 Integrated electron density error = -0.000004567125
118 iter 5 energy = -76.0456219495 delta = 9.39494e-04
119 Total integration points = 24639
120 Integrated electron density error = -0.000004594658
121 iter 6 energy = -76.0456765838 delta = 5.90423e-04
122 Total integration points = 46071
123 Integrated electron density error = 0.000000485642
124 iter 7 energy = -76.0456769438 delta = 3.85388e-05
125 Total integration points = 46071
126 Integrated electron density error = 0.000000485639
127 iter 8 energy = -76.0456769852 delta = 1.27747e-05
128 Total integration points = 46071
129 Integrated electron density error = 0.000000485646
130 iter 9 energy = -76.0456769889 delta = 4.03046e-06
131 Total integration points = 46071
132 Integrated electron density error = 0.000000485642
133 iter 10 energy = -76.0456769891 delta = 9.71542e-07
134 Total integration points = 46071
135 Integrated electron density error = 0.000000485642
136 iter 11 energy = -76.0456769891 delta = 1.56234e-07
137 Total integration points = 46071
138 Integrated electron density error = 0.000000485641
139 iter 12 energy = -76.0456769891 delta = 3.13551e-08
140
141 HOMO is 1 B2 = -0.497601
142 LUMO is 4 A1 = 0.150997
143
144 total scf energy = -76.0456769891
145
146 SCF::compute: gradient accuracy = 1.0000000e-06
147
148 Initializing ShellExtent
149 nshell = 13
150 ncell = 54760
151 ave nsh/cell = 1.57922
152 max nsh/cell = 13
153 Total integration points = 46071
154 Integrated electron density error = 0.000000485476
155 Total Gradient:
156 1 O -0.0000000000 0.0000000000 0.0142374632
157 2 H 0.0231236022 -0.0000000000 -0.0071187316
158 3 H -0.0231236022 -0.0000000000 -0.0071187316
159
160 Value of the MolecularEnergy: -76.0456769891
161
162
163 Gradient of the MolecularEnergy:
164 1 -0.0160090369
165 2 0.0314279297
166
167 Closed Shell Kohn-Sham (CLKS) Parameters:
168 Function Parameters:
169 value_accuracy = 9.362221e-09 (1.000000e-08) (computed)
170 gradient_accuracy = 9.362221e-07 (1.000000e-06) (computed)
171 hessian_accuracy = 0.000000e+00 (1.000000e-04)
172
173 Molecular Coordinates:
174 IntMolecularCoor Parameters:
175 update_bmat = no
176 scale_bonds = 1.0000000000
177 scale_bends = 1.0000000000
178 scale_tors = 1.0000000000
179 scale_outs = 1.0000000000
180 symmetry_tolerance = 1.000000e-05
181 simple_tolerance = 1.000000e-03
182 coordinate_tolerance = 1.000000e-07
183 have_fixed_values = 0
184 max_update_steps = 100
185 max_update_disp = 0.500000
186 have_fixed_values = 0
187
188 Molecular formula: H2O
189 molecule<Molecule>: (
190 symmetry = c2v
191 unit = "angstrom"
192 { n atoms geometry }={
193 1 O [ 0.0000000000 0.0000000000 0.3693729440]
194 2 H [ 0.7839758990 0.0000000000 -0.1846864720]
195 3 H [ -0.7839758990 -0.0000000000 -0.1846864720]
196 }
197 )
198 Atomic Masses:
199 15.99491 1.00783 1.00783
200
201 Bonds:
202 STRE s1 0.96000 1 2 O-H
203 STRE s2 0.96000 1 3 O-H
204 Bends:
205 BEND b1 109.50000 2 1 3 H-O-H
206
207 SymmMolecularCoor Parameters:
208 change_coordinates = no
209 transform_hessian = yes
210 max_kappa2 = 10.000000
211
212 GaussianBasisSet:
213 nbasis = 30
214 nshell = 13
215 nprim = 24
216 name = "6-311G**"
217 Natural Population Analysis:
218 n atom charge ne(S) ne(P) ne(D)
219 1 O -0.905149 3.736351 5.161302 0.007496
220 2 H 0.452574 0.544600 0.002825
221 3 H 0.452574 0.544600 0.002825
222
223 SCF Parameters:
224 maxiter = 40
225 density_reset_frequency = 10
226 level_shift = 0.000000
227
228 CLSCF Parameters:
229 charge = 0.0000000000
230 ndocc = 5
231 docc = [ 3 0 1 1 ]
232
233 Functional:
234 Standard Density Functional: HFK
235 Sum of Functionals:
236 Integrator:
237 RadialAngularIntegrator:
238 Pruned fine grid employed
239 The following keywords in "clscf_h2ohfk6311gssc2v.in" were ignored:
240 mpqc:mole:guess_wavefunction:multiplicity
241 mpqc:mole:multiplicity
242
243 CPU Wall
244mpqc: 7.46 8.18
245 NAO: 0.03 0.03
246 calc: 7.22 7.93
247 compute gradient: 2.27 2.58
248 nuc rep: 0.00 0.00
249 one electron gradient: 0.03 0.02
250 overlap gradient: 0.01 0.01
251 two electron gradient: 2.23 2.54
252 grad: 2.23 2.54
253 integrate: 1.82 2.10
254 two-body: 0.18 0.20
255 contribution: 0.08 0.10
256 start thread: 0.08 0.08
257 stop thread: 0.00 0.02
258 setup: 0.10 0.10
259 vector: 4.94 5.35
260 density: 0.01 0.00
261 evals: 0.00 0.01
262 extrap: 0.07 0.02
263 fock: 4.62 5.06
264 accum: 0.00 0.00
265 init pmax: 0.00 0.00
266 integrate: 4.35 4.70
267 local data: 0.00 0.00
268 setup: 0.03 0.05
269 start thread: 0.12 0.13
270 stop thread: 0.00 0.02
271 sum: 0.00 0.00
272 symm: 0.00 0.05
273 input: 0.21 0.22
274 vector: 0.04 0.04
275 density: 0.00 0.00
276 evals: 0.00 0.00
277 extrap: 0.00 0.01
278 fock: 0.03 0.02
279 accum: 0.00 0.00
280 ao_gmat: 0.00 0.01
281 start thread: 0.00 0.00
282 stop thread: 0.00 0.00
283 init pmax: 0.00 0.00
284 local data: 0.00 0.00
285 setup: 0.02 0.01
286 sum: 0.00 0.00
287 symm: 0.01 0.01
288
289 End Time: Sat Apr 6 13:15:05 2002
290
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