source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/dft_nahhfs631gsc2v.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: 10.1 KB
RevLine 
[0b990d]1
2 MPQC: Massively Parallel Quantum Chemistry
3 Version 2.3.0-alpha
4
5 Machine: i686-pc-linux-gnu
6 User: cljanss@n86
7 Start Time: Sun Jan 9 18:51:07 2005
8
9 Using ProcMessageGrp for message passing (number of nodes = 1).
10 Using PthreadThreadGrp for threading (number of threads = 1).
11 Using ProcMemoryGrp for distributed shared memory.
12 Total number of processors = 1
13
14 Using IntegralV3 by default for molecular integrals evaluation
15
16 Reading file /home/cljanss/src/SC/lib/atominfo.kv.
17
18 IntCoorGen: generated 1 coordinates.
19 Forming optimization coordinates:
20 SymmMolecularCoor::form_variable_coordinates()
21 expected 0 coordinates
22 found 1 variable coordinates
23 found 0 constant coordinates
24 Reading file /home/cljanss/src/SC/lib/basis/6-31gS.kv.
25 Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.
26
27 CLSCF::init: total charge = 0
28
29 Starting from core Hamiltonian guess
30
31 Using symmetric orthogonalization.
32 n(basis): 6 0 2 2
33 Maximum orthogonalization residual = 1.63374
34 Minimum orthogonalization residual = 0.422459
35 docc = [ 4 0 1 1 ]
36 nbasis = 10
37
38 CLSCF::init: total charge = 0
39
40 Projecting guess wavefunction into the present basis set
41
42 SCF::compute: energy accuracy = 1.0000000e-06
43
44 integral intermediate storage = 15938 bytes
45 integral cache = 31983182 bytes
46 nuclear repulsion energy = 3.0409308009
47
48 2661 integrals
49 iter 1 energy = -159.7718793520 delta = 5.87414e-01
50 2653 integrals
51 iter 2 energy = -160.2877774131 delta = 1.80576e-01
52 2662 integrals
53 iter 3 energy = -160.2984296839 delta = 2.68850e-02
54 2661 integrals
55 iter 4 energy = -160.2992396411 delta = 8.42385e-03
56 2662 integrals
57 iter 5 energy = -160.2993024956 delta = 2.41746e-03
58 2661 integrals
59 iter 6 energy = -160.2993056007 delta = 7.04549e-04
60 2662 integrals
61 iter 7 energy = -160.2993055752 delta = 1.64763e-05
62 2662 integrals
63 iter 8 energy = -160.2993055752 delta = 1.55395e-06
64
65 HOMO is 4 A1 = -0.079352
66 LUMO is 5 A1 = 0.442979
67
68 total scf energy = -160.2993055752
69
70 Projecting the guess density.
71
72 The number of electrons in the guess density = 12
73 Using symmetric orthogonalization.
74 n(basis): 12 1 4 4
75 Maximum orthogonalization residual = 3.84404
76 Minimum orthogonalization residual = 0.00959927
77 The number of electrons in the projected density = 11.9124
78
79 docc = [ 4 0 1 1 ]
80 nbasis = 21
81
82 Molecular formula HNa
83
84 MPQC options:
85 matrixkit = <ReplSCMatrixKit>
86 filename = dft_nahhfs631gsc2v
87 restart_file = dft_nahhfs631gsc2v.ckpt
88 restart = no
89 checkpoint = no
90 savestate = no
91 do_energy = yes
92 do_gradient = yes
93 optimize = no
94 write_pdb = no
95 print_mole = yes
96 print_timings = yes
97
98
99 SCF::compute: energy accuracy = 1.0000000e-08
100
101 integral intermediate storage = 122628 bytes
102 integral cache = 31873676 bytes
103 nuclear repulsion energy = 3.0409308009
104
105 37161 integrals
106 Total integration points = 4340
107 Integrated electron density error = -0.004204221196
108 iter 1 energy = -160.9245427239 delta = 3.06176e-01
109 37238 integrals
110 Total integration points = 11040
111 Integrated electron density error = 0.000019378198
112 iter 2 energy = -160.6515960750 delta = 8.76419e-02
113 37186 integrals
114 Total integration points = 11040
115 Integrated electron density error = 0.000167578679
116 iter 3 energy = -160.9769766471 delta = 9.05222e-02
117 37114 integrals
118 Total integration points = 11040
119 Integrated electron density error = 0.000151757202
120 iter 4 energy = -161.0252054854 delta = 1.03079e-02
121 37178 integrals
122 Total integration points = 11040
123 Integrated electron density error = 0.000127664960
124 iter 5 energy = -161.0999174859 delta = 2.77021e-02
125 37153 integrals
126 Total integration points = 11040
127 Integrated electron density error = 0.000117845930
128 iter 6 energy = -161.1089079879 delta = 1.35298e-02
129 37256 integrals
130 Total integration points = 23070
131 Integrated electron density error = -0.000036145764
132 iter 7 energy = -161.1088937081 delta = 3.16637e-03
133 37154 integrals
134 Total integration points = 23070
135 Integrated electron density error = -0.000035188843
136 iter 8 energy = -161.1090577345 delta = 1.77674e-03
137 37257 integrals
138 Total integration points = 40636
139 Integrated electron density error = 0.000021722837
140 iter 9 energy = -161.1090759038 delta = 2.79098e-04
141 37257 integrals
142 Total integration points = 40636
143 Integrated electron density error = 0.000021716600
144 iter 10 energy = -161.1090759313 delta = 1.83716e-05
145 37177 integrals
146 Total integration points = 40636
147 Integrated electron density error = 0.000021716910
148 iter 11 energy = -161.1090759318 delta = 4.02405e-06
149 37257 integrals
150 Total integration points = 40636
151 Integrated electron density error = 0.000021717193
152 iter 12 energy = -161.1090759319 delta = 8.89590e-07
153 37257 integrals
154 Total integration points = 40636
155 Integrated electron density error = 0.000021717215
156 iter 13 energy = -161.1090759319 delta = 5.40356e-08
157 37173 integrals
158 Total integration points = 40636
159 Integrated electron density error = 0.000021717209
160 iter 14 energy = -161.1090759319 delta = 1.82283e-08
161
162 HOMO is 4 A1 = -0.126776
163 LUMO is 5 A1 = -0.046080
164
165 total scf energy = -161.1090759319
166
167 SCF::compute: gradient accuracy = 1.0000000e-06
168
169 Total integration points = 40636
170 Integrated electron density error = 0.000021714206
171 Total Gradient:
172 1 Na -0.0000000000 -0.0000000000 -0.0007658163
173 2 H 0.0000000000 0.0000000000 0.0007658163
174Value of the MolecularEnergy: -161.1090759319
175
176
177 Gradient of the MolecularEnergy:
178 1 -0.0007658163
179
180 Closed Shell Kohn-Sham (CLKS) Parameters:
181 Function Parameters:
182 value_accuracy = 9.755149e-10 (1.000000e-08) (computed)
183 gradient_accuracy = 9.755149e-08 (1.000000e-06) (computed)
184 hessian_accuracy = 0.000000e+00 (1.000000e-04)
185
186 Molecular Coordinates:
187 IntMolecularCoor Parameters:
188 update_bmat = no
189 scale_bonds = 1.0000000000
190 scale_bends = 1.0000000000
191 scale_tors = 1.0000000000
192 scale_outs = 1.0000000000
193 symmetry_tolerance = 1.000000e-05
194 simple_tolerance = 1.000000e-03
195 coordinate_tolerance = 1.000000e-07
196 have_fixed_values = 0
197 max_update_steps = 100
198 max_update_disp = 0.500000
199 have_fixed_values = 0
200
201 Molecular formula: HNa
202 molecule<Molecule>: (
203 symmetry = c2v
204 unit = "angstrom"
205 { n atoms geometry }={
206 1 Na [ 0.0000000000 0.0000000000 0.9571000000]
207 2 H [ 0.0000000000 0.0000000000 -0.9571000000]
208 }
209 )
210 Atomic Masses:
211 22.98977 1.00783
212
213 Bonds:
214 STRE s1 1.91420 1 2 Na-H
215
216 SymmMolecularCoor Parameters:
217 change_coordinates = no
218 transform_hessian = yes
219 max_kappa2 = 10.000000
220
221 GaussianBasisSet:
222 nbasis = 21
223 nshell = 7
224 nprim = 21
225 name = "6-31G*"
226 Natural Population Analysis:
227 n atom charge ne(S) ne(P) ne(D)
228 1 Na 0.429094 4.554918 6.015524 0.000465
229 2 H -0.429094 1.429094
230
231 SCF Parameters:
232 maxiter = 40
233 density_reset_frequency = 10
234 level_shift = 0.000000
235
236 CLSCF Parameters:
237 charge = 0.0000000000
238 ndocc = 6
239 docc = [ 4 0 1 1 ]
240
241 Functional:
242 Standard Density Functional: HFS
243 Sum of Functionals:
244 +1.0000000000000000
245 Object of type SlaterXFunctional
246 Integrator:
247 RadialAngularIntegrator:
248 Pruned fine grid employed
249 The following keywords in "dft_nahhfs631gsc2v.in" were ignored:
250 mpqc:mole:guess_wavefunction:multiplicity
251 mpqc:mole:multiplicity
252
253 CPU Wall
254mpqc: 3.44 3.44
255 NAO: 0.01 0.01
256 calc: 3.33 3.32
257 compute gradient: 0.86 0.87
258 nuc rep: 0.00 0.00
259 one electron gradient: 0.01 0.01
260 overlap gradient: 0.00 0.00
261 two electron gradient: 0.85 0.86
262 grad: 0.85 0.86
263 integrate: 0.39 0.39
264 two-body: 0.07 0.08
265 contribution: 0.02 0.02
266 start thread: 0.02 0.02
267 stop thread: 0.00 0.00
268 setup: 0.05 0.05
269 vector: 2.46 2.46
270 density: 0.01 0.00
271 evals: 0.00 0.01
272 extrap: 0.01 0.02
273 fock: 2.03 2.02
274 accum: 0.00 0.00
275 init pmax: 0.00 0.00
276 integrate: 1.80 1.82
277 local data: 0.00 0.00
278 setup: 0.01 0.02
279 start thread: 0.13 0.13
280 stop thread: 0.00 0.00
281 sum: 0.00 0.00
282 symm: 0.04 0.02
283 input: 0.10 0.10
284 vector: 0.03 0.03
285 density: 0.00 0.00
286 evals: 0.01 0.00
287 extrap: 0.00 0.01
288 fock: 0.02 0.02
289 accum: 0.00 0.00
290 ao_gmat: 0.00 0.00
291 start thread: 0.00 0.00
292 stop thread: 0.00 0.00
293 init pmax: 0.00 0.00
294 local data: 0.00 0.00
295 setup: 0.01 0.01
296 sum: 0.00 0.00
297 symm: 0.01 0.01
298
299 End Time: Sun Jan 9 18:51:11 2005
300
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