source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/clscf_h2obpw916311gssc1.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
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 13:11:44 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_h2obpw916311gssc1
39 restart_file = clscf_h2obpw916311gssc1.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 = -76.0837989666 delta = 9.87360e-02
107 Total integration points = 11317
108 Integrated electron density error = -0.000005376763
109 iter 2 energy = -76.4252949168 delta = 4.72583e-02
110 Total integration points = 11317
111 Integrated electron density error = -0.000010814277
112 iter 3 energy = -76.4160852391 delta = 1.31188e-02
113 Total integration points = 11317
114 Integrated electron density error = -0.000007406414
115 iter 4 energy = -76.4377081745 delta = 7.38334e-03
116 Total integration points = 46071
117 Integrated electron density error = 0.000000540011
118 iter 5 energy = -76.4379867806 delta = 7.73787e-04
119 Total integration points = 46071
120 Integrated electron density error = 0.000000539739
121 iter 6 energy = -76.4379969591 delta = 1.42805e-04
122 Total integration points = 46071
123 Integrated electron density error = 0.000000539529
124 iter 7 energy = -76.4379969669 delta = 3.82822e-06
125 Total integration points = 46071
126 Integrated electron density error = 0.000000539532
127 iter 8 energy = -76.4379969670 delta = 7.95927e-07
128 Total integration points = 46071
129 Integrated electron density error = 0.000000539533
130 iter 9 energy = -76.4379969670 delta = 1.12123e-07
131 Total integration points = 46071
132 Integrated electron density error = 0.000000539533
133 iter 10 energy = -76.4379969670 delta = 2.05836e-08
134
135 HOMO is 5 A = -0.237736
136 LUMO is 6 A = 0.021275
137
138 total scf energy = -76.4379969670
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 = 0.000000539673
149 Total Gradient:
150 1 O -0.0000000010 0.0000000003 -0.0205630072
151 2 H 0.0006469416 -0.0000000006 0.0102815040
152 3 H -0.0006469406 0.0000000003 0.0102815032
153
154 Value of the MolecularEnergy: -76.4379969670
155
156
157 Gradient of the MolecularEnergy:
158 1 0.0161093478
159 2 0.0072138145
160
161 Closed Shell Kohn-Sham (CLKS) Parameters:
162 Function Parameters:
163 value_accuracy = 4.101797e-09 (1.000000e-08) (computed)
164 gradient_accuracy = 4.101797e-07 (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 = c1
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 -0.886875 3.740708 5.139757 0.006410
214 2 H 0.443437 0.553506 0.003057
215 3 H 0.443437 0.553506 0.003057
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 = [ 5 ]
226
227 Functional:
228 Standard Density Functional: BPW91
229 Sum of Functionals:
230 +1.0000000000000000
231 Object of type SlaterXFunctional
232 +1.0000000000000000
233 Object of type Becke88XFunctional
234 +1.0000000000000000
235 Object of type PW91CFunctional
236 Integrator:
237 RadialAngularIntegrator:
238 Pruned fine grid employed
239 The following keywords in "clscf_h2obpw916311gssc1.in" were ignored:
240 mpqc:mole:guess_wavefunction:multiplicity
241 mpqc:mole:multiplicity
242
243 CPU Wall
244mpqc: 24.29 30.74
245 NAO: 0.01 0.01
246 calc: 24.14 30.59
247 compute gradient: 11.39 13.75
248 nuc rep: 0.00 0.00
249 one electron gradient: 0.02 0.02
250 overlap gradient: 0.01 0.01
251 two electron gradient: 11.36 13.72
252 grad: 11.36 13.72
253 integrate: 10.88 13.20
254 two-body: 0.25 0.29
255 contribution: 0.15 0.19
256 start thread: 0.15 0.15
257 stop thread: 0.00 0.04
258 setup: 0.10 0.10
259 vector: 12.74 16.84
260 density: 0.00 0.00
261 evals: 0.03 0.02
262 extrap: 0.02 0.02
263 fock: 12.39 16.50
264 accum: 0.00 0.00
265 init pmax: 0.00 0.00
266 integrate: 12.19 16.28
267 local data: 0.00 0.00
268 setup: 0.00 0.00
269 start thread: 0.19 0.18
270 stop thread: 0.00 0.03
271 sum: 0.00 0.00
272 symm: 0.00 0.00
273 vector: 0.03 0.02
274 density: 0.00 0.00
275 evals: 0.00 0.00
276 extrap: 0.01 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 13:12:15 2002
290
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