source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/clscf_h2opbe6311gssc2v.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: 9.7 KB
RevLine 
[0b990d]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 13:15:58 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_h2opbe6311gssc2v
82 restart_file = clscf_h2opbe6311gssc2v.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 = -76.0043114419 delta = 9.87876e-02
107 Total integration points = 11317
108 Integrated electron density error = -0.000004593039
109 iter 2 energy = -76.3440985183 delta = 4.82751e-02
110 Total integration points = 11317
111 Integrated electron density error = -0.000011171824
112 iter 3 energy = -76.3312496986 delta = 1.45969e-02
113 Total integration points = 11317
114 Integrated electron density error = -0.000007335994
115 iter 4 energy = -76.3590551802 delta = 8.25691e-03
116 Total integration points = 46071
117 Integrated electron density error = 0.000000535313
118 iter 5 energy = -76.3593016254 delta = 7.24488e-04
119 Total integration points = 46071
120 Integrated electron density error = 0.000000535038
121 iter 6 energy = -76.3593116056 delta = 1.43865e-04
122 Total integration points = 46071
123 Integrated electron density error = 0.000000534905
124 iter 7 energy = -76.3593116131 delta = 5.35758e-06
125 Total integration points = 46071
126 Integrated electron density error = 0.000000534910
127 iter 8 energy = -76.3593116137 delta = 1.21625e-06
128 Total integration points = 46071
129 Integrated electron density error = 0.000000534913
130 iter 9 energy = -76.3593116137 delta = 9.09286e-08
131 Total integration points = 46071
132 Integrated electron density error = 0.000000534913
133 iter 10 energy = -76.3593116137 delta = 1.03211e-08
134
135 HOMO is 1 B2 = -0.235403
136 LUMO is 4 A1 = 0.014246
137
138 total scf energy = -76.3593116137
139
140 SCF::compute: gradient accuracy = 1.0000000e-06
141
142 Initializing ShellExtent
143 nshell = 13
144 ncell = 54760
145 ave nsh/cell = 1.57922
146 max nsh/cell = 13
147 Total integration points = 46071
148 Integrated electron density error = 0.000000535141
149 Total Gradient:
150 1 O 0.0000000001 0.0000000009 -0.0217458192
151 2 H 0.0000014101 -0.0000000009 0.0108729097
152 3 H -0.0000014102 -0.0000000000 0.0108729095
153
154 Value of the MolecularEnergy: -76.3593116137
155
156
157 Gradient of the MolecularEnergy:
158 1 0.0171766092
159 2 0.0065737895
160
161 Closed Shell Kohn-Sham (CLKS) Parameters:
162 Function Parameters:
163 value_accuracy = 9.139411e-10 (1.000000e-08) (computed)
164 gradient_accuracy = 9.139411e-08 (1.000000e-06) (computed)
165 hessian_accuracy = 0.000000e+00 (1.000000e-04)
166
167 Molecular Coordinates:
168 IntMolecularCoor Parameters:
169 update_bmat = no
170 scale_bonds = 1.0000000000
171 scale_bends = 1.0000000000
172 scale_tors = 1.0000000000
173 scale_outs = 1.0000000000
174 symmetry_tolerance = 1.000000e-05
175 simple_tolerance = 1.000000e-03
176 coordinate_tolerance = 1.000000e-07
177 have_fixed_values = 0
178 max_update_steps = 100
179 max_update_disp = 0.500000
180 have_fixed_values = 0
181
182 Molecular formula: H2O
183 molecule<Molecule>: (
184 symmetry = c2v
185 unit = "angstrom"
186 { n atoms geometry }={
187 1 O [ 0.0000000000 0.0000000000 0.3693729440]
188 2 H [ 0.7839758990 0.0000000000 -0.1846864720]
189 3 H [ -0.7839758990 -0.0000000000 -0.1846864720]
190 }
191 )
192 Atomic Masses:
193 15.99491 1.00783 1.00783
194
195 Bonds:
196 STRE s1 0.96000 1 2 O-H
197 STRE s2 0.96000 1 3 O-H
198 Bends:
199 BEND b1 109.50000 2 1 3 H-O-H
200
201 SymmMolecularCoor Parameters:
202 change_coordinates = no
203 transform_hessian = yes
204 max_kappa2 = 10.000000
205
206 GaussianBasisSet:
207 nbasis = 30
208 nshell = 13
209 nprim = 24
210 name = "6-311G**"
211 Natural Population Analysis:
212 n atom charge ne(S) ne(P) ne(D)
213 1 O -0.887291 3.740663 5.140168 0.006460
214 2 H 0.443646 0.553289 0.003065
215 3 H 0.443646 0.553289 0.003065
216
217 SCF Parameters:
218 maxiter = 40
219 density_reset_frequency = 10
220 level_shift = 0.000000
221
222 CLSCF Parameters:
223 charge = 0.0000000000
224 ndocc = 5
225 docc = [ 3 0 1 1 ]
226
227 Functional:
228 Standard Density Functional: PBE
229 Sum of Functionals:
230 +1.0000000000000000
231 Object of type PBEXFunctional
232 +1.0000000000000000
233 Object of type PBECFunctional
234 Integrator:
235 RadialAngularIntegrator:
236 Pruned fine grid employed
237 The following keywords in "clscf_h2opbe6311gssc2v.in" were ignored:
238 mpqc:mole:guess_wavefunction:multiplicity
239 mpqc:mole:multiplicity
240
241 CPU Wall
242mpqc: 24.31 30.61
243 NAO: 0.03 0.03
244 calc: 24.07 30.35
245 compute gradient: 11.33 13.60
246 nuc rep: 0.00 0.00
247 one electron gradient: 0.03 0.02
248 overlap gradient: 0.01 0.01
249 two electron gradient: 11.29 13.56
250 grad: 11.29 13.56
251 integrate: 10.88 13.12
252 two-body: 0.18 0.20
253 contribution: 0.08 0.10
254 start thread: 0.08 0.08
255 stop thread: 0.00 0.02
256 setup: 0.10 0.11
257 vector: 12.74 16.76
258 density: 0.00 0.00
259 evals: 0.00 0.01
260 extrap: 0.03 0.02
261 fock: 12.46 16.47
262 accum: 0.00 0.00
263 init pmax: 0.00 0.00
264 integrate: 12.16 16.17
265 local data: 0.00 0.00
266 setup: 0.06 0.04
267 start thread: 0.10 0.12
268 stop thread: 0.00 0.02
269 sum: 0.00 0.00
270 symm: 0.03 0.04
271 input: 0.21 0.22
272 vector: 0.03 0.04
273 density: 0.01 0.00
274 evals: 0.00 0.00
275 extrap: 0.00 0.01
276 fock: 0.02 0.02
277 accum: 0.00 0.00
278 ao_gmat: 0.00 0.01
279 start thread: 0.00 0.00
280 stop thread: 0.00 0.00
281 init pmax: 0.00 0.00
282 local data: 0.00 0.00
283 setup: 0.01 0.01
284 sum: 0.00 0.00
285 symm: 0.00 0.01
286
287 End Time: Sat Apr 6 13:16:29 2002
288
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