source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/dft_hfhfsultrafine631gsauto.out

Candidate_v1.6.1
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: 9.3 KB
Line 
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 18:51:01 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 Molecule: setting point group to c2v
18
19 IntCoorGen: generated 1 coordinates.
20 Forming optimization coordinates:
21 SymmMolecularCoor::form_variable_coordinates()
22 expected 0 coordinates
23 found 1 variable coordinates
24 found 0 constant coordinates
25 Reading file /home/cljanss/src/SC/lib/basis/6-31gS.kv.
26 Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.
27
28 CLSCF::init: total charge = 0
29
30 Starting from core Hamiltonian guess
31
32 Using symmetric orthogonalization.
33 n(basis): 4 0 1 1
34 Maximum orthogonalization residual = 1.62215
35 Minimum orthogonalization residual = 0.408879
36 docc = [ 3 0 1 1 ]
37 nbasis = 6
38
39 CLSCF::init: total charge = 0
40
41 Projecting guess wavefunction into the present basis set
42
43 SCF::compute: energy accuracy = 1.0000000e-06
44
45 integral intermediate storage = 12398 bytes
46 integral cache = 31987266 bytes
47 nuclear repulsion energy = 5.2281320683
48
49 510 integrals
50 iter 1 energy = -98.3323666249 delta = 9.32803e-01
51 510 integrals
52 iter 2 energy = -98.5516580925 delta = 2.08890e-01
53 510 integrals
54 iter 3 energy = -98.5697909526 delta = 7.27768e-02
55 510 integrals
56 iter 4 energy = -98.5700439794 delta = 8.55352e-03
57 510 integrals
58 iter 5 energy = -98.5700452701 delta = 4.69670e-04
59 510 integrals
60 iter 6 energy = -98.5700452711 delta = 1.83167e-05
61
62 HOMO is 1 B1 = -0.464367
63 LUMO is 4 A1 = 0.635372
64
65 total scf energy = -98.5700452711
66
67 Projecting the guess density.
68
69 The number of electrons in the guess density = 10
70 Using symmetric orthogonalization.
71 n(basis): 10 1 3 3
72 Maximum orthogonalization residual = 3.95251
73 Minimum orthogonalization residual = 0.0121198
74 The number of electrons in the projected density = 9.93804
75
76 docc = [ 3 0 1 1 ]
77 nbasis = 17
78
79 Molecular formula HF
80
81 MPQC options:
82 matrixkit = <ReplSCMatrixKit>
83 filename = dft_hfhfsultrafine631gsauto
84 restart_file = dft_hfhfsultrafine631gsauto.ckpt
85 restart = no
86 checkpoint = no
87 savestate = no
88 do_energy = yes
89 do_gradient = yes
90 optimize = no
91 write_pdb = no
92 print_mole = yes
93 print_timings = yes
94
95
96 SCF::compute: energy accuracy = 1.0000000e-08
97
98 integral intermediate storage = 110517 bytes
99 integral cache = 31887035 bytes
100 nuclear repulsion energy = 5.2281320683
101
102 17913 integrals
103 Total integration points = 2706
104 Integrated electron density error = -0.000306204532
105 iter 1 energy = -98.8326401904 delta = 2.51436e-01
106 17913 integrals
107 Total integration points = 2706
108 Integrated electron density error = -0.000246947863
109 iter 2 energy = -98.8859384876 delta = 1.41206e-01
110 17913 integrals
111 Total integration points = 7602
112 Integrated electron density error = -0.000002090171
113 iter 3 energy = -98.9456668411 delta = 8.72049e-02
114 17913 integrals
115 Total integration points = 7602
116 Integrated electron density error = -0.000004653787
117 iter 4 energy = -99.0605969588 delta = 3.67397e-02
118 17913 integrals
119 Total integration points = 30890
120 Integrated electron density error = 0.000000012792
121 iter 5 energy = -99.0606359373 delta = 7.45902e-04
122 17913 integrals
123 Total integration points = 30890
124 Integrated electron density error = 0.000000012762
125 iter 6 energy = -99.0606362901 delta = 1.11370e-04
126 17913 integrals
127 Total integration points = 80162
128 Integrated electron density error = -0.000000039448
129 iter 7 energy = -99.0606353747 delta = 5.98090e-05
130 17913 integrals
131 Total integration points = 204318
132 Integrated electron density error = -0.000000001262
133 iter 8 energy = -99.0606356542 delta = 2.87468e-06
134 17913 integrals
135 Total integration points = 204318
136 Integrated electron density error = -0.000000001262
137 iter 9 energy = -99.0606356542 delta = 4.45371e-07
138 17913 integrals
139 Total integration points = 204318
140 Integrated electron density error = -0.000000001262
141 iter 10 energy = -99.0606356542 delta = 2.08952e-08
142
143 HOMO is 1 B2 = -0.248711
144 LUMO is 4 A1 = 0.087315
145
146 total scf energy = -99.0606356542
147
148 SCF::compute: gradient accuracy = 1.0000000e-06
149
150 Total integration points = 204318
151 Integrated electron density error = -0.000000001607
152 Total Gradient:
153 1 H -0.0000000000 -0.0000000000 -0.0471611246
154 2 F 0.0000000000 0.0000000000 0.0471611246
155Value of the MolecularEnergy: -99.0606356542
156
157
158 Gradient of the MolecularEnergy:
159 1 -0.0471611246
160
161 Closed Shell Kohn-Sham (CLKS) Parameters:
162 Function Parameters:
163 value_accuracy = 1.718677e-09 (1.000000e-08) (computed)
164 gradient_accuracy = 1.718677e-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: HF
183 molecule<Molecule>: (
184 symmetry = c2v
185 unit = "angstrom"
186 { n atoms geometry }={
187 1 H [ 0.0000000000 0.0000000000 0.8650655262]
188 2 F [ 0.0000000000 0.0000000000 -0.0458898932]
189 }
190 )
191 Atomic Masses:
192 1.00783 18.99840
193
194 Bonds:
195 STRE s1 0.91096 1 2 H-F
196
197 SymmMolecularCoor Parameters:
198 change_coordinates = no
199 transform_hessian = yes
200 max_kappa2 = 10.000000
201
202 GaussianBasisSet:
203 nbasis = 17
204 nshell = 6
205 nprim = 15
206 name = "6-31G*"
207 Natural Population Analysis:
208 n atom charge ne(S) ne(P) ne(D)
209 1 H 0.532875 0.467125
210 2 F -0.532875 3.908028 5.617380 0.007466
211
212 SCF Parameters:
213 maxiter = 40
214 density_reset_frequency = 10
215 level_shift = 0.000000
216
217 CLSCF Parameters:
218 charge = 0.0000000000
219 ndocc = 5
220 docc = [ 3 0 1 1 ]
221
222 Functional:
223 Standard Density Functional: HFS
224 Sum of Functionals:
225 +1.0000000000000000
226 Object of type SlaterXFunctional
227 Integrator:
228 RadialAngularIntegrator:
229 Pruned ultrafine grid employed
230 The following keywords in "dft_hfhfsultrafine631gsauto.in" were ignored:
231 mpqc:mole:guess_wavefunction:multiplicity
232 mpqc:mole:multiplicity
233
234 CPU Wall
235mpqc: 6.13 6.14
236 NAO: 0.01 0.01
237 calc: 6.03 6.04
238 compute gradient: 1.90 1.90
239 nuc rep: 0.00 0.00
240 one electron gradient: 0.00 0.00
241 overlap gradient: 0.01 0.00
242 two electron gradient: 1.89 1.89
243 grad: 1.89 1.89
244 integrate: 1.84 1.84
245 two-body: 0.02 0.02
246 contribution: 0.01 0.01
247 start thread: 0.01 0.01
248 stop thread: 0.00 0.00
249 setup: 0.01 0.01
250 vector: 4.13 4.14
251 density: 0.01 0.00
252 evals: 0.00 0.00
253 extrap: 0.01 0.01
254 fock: 4.07 4.08
255 accum: 0.00 0.00
256 init pmax: 0.00 0.00
257 integrate: 4.00 4.02
258 local data: 0.00 0.00
259 setup: 0.03 0.01
260 start thread: 0.02 0.01
261 stop thread: 0.00 0.00
262 sum: 0.00 0.00
263 symm: 0.00 0.01
264 input: 0.09 0.09
265 vector: 0.02 0.02
266 density: 0.01 0.00
267 evals: 0.00 0.00
268 extrap: 0.01 0.00
269 fock: 0.00 0.01
270 accum: 0.00 0.00
271 ao_gmat: 0.00 0.00
272 start thread: 0.00 0.00
273 stop thread: 0.00 0.00
274 init pmax: 0.00 0.00
275 local data: 0.00 0.00
276 setup: 0.00 0.00
277 sum: 0.00 0.00
278 symm: 0.00 0.00
279
280 End Time: Sun Jan 9 18:51:07 2005
281
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