source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/clscf_h2ohfk6311gssc1.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 13:14:49 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 docc = [ 5 ]
27 nbasis = 7
28
29 CLSCF::init: total charge = 0
30
31 docc = [ 5 ]
32 nbasis = 30
33
34 Molecular formula H2O
35
36 MPQC options:
37 matrixkit = <ReplSCMatrixKit>
38 filename = clscf_h2ohfk6311gssc1
39 restart_file = clscf_h2ohfk6311gssc1.ckpt
40 restart = no
41 checkpoint = no
42 savestate = no
43 do_energy = yes
44 do_gradient = yes
45 optimize = no
46 write_pdb = no
47 print_mole = yes
48 print_timings = yes
49
50 SCF::compute: energy accuracy = 1.0000000e-08
51
52 Initializing ShellExtent
53 nshell = 13
54 ncell = 54760
55 ave nsh/cell = 1.57922
56 max nsh/cell = 13
57 integral intermediate storage = 260598 bytes
58 integral cache = 31731962 bytes
59 Projecting guess wavefunction into the present basis set
60
61 SCF::compute: energy accuracy = 1.0000000e-06
62
63 integral intermediate storage = 31876 bytes
64 integral cache = 31967676 bytes
65 Starting from core Hamiltonian guess
66
67 Using symmetric orthogonalization.
68 n(SO): 7
69 Maximum orthogonalization residual = 1.9104
70 Minimum orthogonalization residual = 0.344888
71 nuclear repulsion energy = 9.1571164588
72
73 733 integrals
74 iter 1 energy = -74.6468200575 delta = 7.47196e-01
75 733 integrals
76 iter 2 energy = -74.9403205745 delta = 2.23216e-01
77 733 integrals
78 iter 3 energy = -74.9595428818 delta = 6.69340e-02
79 733 integrals
80 iter 4 energy = -74.9606520926 delta = 2.02576e-02
81 733 integrals
82 iter 5 energy = -74.9607020706 delta = 4.09811e-03
83 733 integrals
84 iter 6 energy = -74.9607024821 delta = 3.66040e-04
85 733 integrals
86 iter 7 energy = -74.9607024827 delta = 1.47732e-05
87
88 HOMO is 5 A = -0.386942
89 LUMO is 6 A = 0.592900
90
91 total scf energy = -74.9607024827
92
93 Projecting the guess density.
94
95 The number of electrons in the guess density = 10
96 Using symmetric orthogonalization.
97 n(SO): 30
98 Maximum orthogonalization residual = 4.46641
99 Minimum orthogonalization residual = 0.0188915
100 The number of electrons in the projected density = 9.99139
101
102 nuclear repulsion energy = 9.1571164588
103
104 Total integration points = 4049
105 Integrated electron density error = -0.000222255377
106 iter 1 energy = -75.7283928106 delta = 9.87360e-02
107 Total integration points = 11317
108 Integrated electron density error = -0.000011398750
109 iter 2 energy = -76.0314750633 delta = 3.60005e-02
110 Total integration points = 11317
111 Integrated electron density error = -0.000009739262
112 iter 3 energy = -76.0437203673 delta = 6.49018e-03
113 Total integration points = 24639
114 Integrated electron density error = -0.000004529403
115 iter 4 energy = -76.0452918417 delta = 2.49056e-03
116 Total integration points = 24639
117 Integrated electron density error = -0.000004567116
118 iter 5 energy = -76.0456219144 delta = 9.38963e-04
119 Total integration points = 24639
120 Integrated electron density error = -0.000004594702
121 iter 6 energy = -76.0456765911 delta = 5.91379e-04
122 Total integration points = 46071
123 Integrated electron density error = 0.000000485643
124 iter 7 energy = -76.0456769437 delta = 3.76481e-05
125 Total integration points = 46071
126 Integrated electron density error = 0.000000485640
127 iter 8 energy = -76.0456769851 delta = 1.26111e-05
128 Total integration points = 46071
129 Integrated electron density error = 0.000000485647
130 iter 9 energy = -76.0456769889 delta = 3.98043e-06
131 Total integration points = 46071
132 Integrated electron density error = 0.000000485642
133 iter 10 energy = -76.0456769891 delta = 9.59448e-07
134 Total integration points = 46071
135 Integrated electron density error = 0.000000485642
136 iter 11 energy = -76.0456769891 delta = 1.56483e-07
137 Total integration points = 46071
138 Integrated electron density error = 0.000000485641
139 iter 12 energy = -76.0456769891 delta = 3.11107e-08
140
141 HOMO is 5 A = -0.497601
142 LUMO is 6 A = 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 0.0142374633
157 2 H 0.0231236022 -0.0000000000 -0.0071187317
158 3 H -0.0231236022 -0.0000000000 -0.0071187317
159
160 Value of the MolecularEnergy: -76.0456769891
161
162
163 Gradient of the MolecularEnergy:
164 1 -0.0160090370
165 2 0.0314279296
166
167 Closed Shell Kohn-Sham (CLKS) Parameters:
168 Function Parameters:
169 value_accuracy = 9.361855e-09 (1.000000e-08) (computed)
170 gradient_accuracy = 9.361855e-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 = c1
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 = [ 5 ]
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_h2ohfk6311gssc1.in" were ignored:
240 mpqc:mole:guess_wavefunction:multiplicity
241 mpqc:mole:multiplicity
242
243 CPU Wall
244mpqc: 7.36 8.10
245 NAO: 0.01 0.01
246 calc: 7.20 7.95
247 compute gradient: 2.32 2.66
248 nuc rep: 0.00 0.00
249 one electron gradient: 0.02 0.02
250 overlap gradient: 0.00 0.01
251 two electron gradient: 2.30 2.63
252 grad: 2.30 2.63
253 integrate: 1.80 2.10
254 two-body: 0.26 0.29
255 contribution: 0.15 0.19
256 start thread: 0.15 0.15
257 stop thread: 0.00 0.04
258 setup: 0.11 0.10
259 vector: 4.88 5.29
260 density: 0.00 0.01
261 evals: 0.02 0.02
262 extrap: 0.01 0.02
263 fock: 4.56 4.94
264 accum: 0.00 0.00
265 init pmax: 0.00 0.00
266 integrate: 4.37 4.69
267 local data: 0.00 0.00
268 setup: 0.00 0.00
269 start thread: 0.19 0.21
270 stop thread: 0.00 0.03
271 sum: 0.00 0.00
272 symm: 0.00 0.00
273 vector: 0.02 0.02
274 density: 0.00 0.00
275 evals: 0.00 0.00
276 extrap: 0.00 0.00
277 fock: 0.01 0.01
278 accum: 0.00 0.00
279 ao_gmat: 0.01 0.01
280 start thread: 0.01 0.00
281 stop thread: 0.00 0.00
282 init pmax: 0.00 0.00
283 local data: 0.00 0.00
284 setup: 0.00 0.00
285 sum: 0.00 0.00
286 symm: 0.00 0.00
287 input: 0.14 0.14
288
289 End Time: Sat Apr 6 13:14:57 2002
290
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