source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/dft_lihhfsultrafine631gsauto.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: 9.8 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@n65
7 Start Time: Sun Jan 9 18:53:27 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 = 1.67191
35 Minimum orthogonalization residual = 0.356984
36 docc = [ 2 0 0 0 ]
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 = 0.9706476704
48
49 510 integrals
50 iter 1 energy = -7.8058472835 delta = 4.74432e-01
51 510 integrals
52 iter 2 energy = -7.8562449250 delta = 6.38444e-02
53 510 integrals
54 iter 3 energy = -7.8595999418 delta = 2.52933e-02
55 510 integrals
56 iter 4 energy = -7.8604563739 delta = 1.77875e-02
57 510 integrals
58 iter 5 energy = -7.8605097017 delta = 5.66365e-03
59 510 integrals
60 iter 6 energy = -7.8605097763 delta = 2.25414e-04
61 510 integrals
62 iter 7 energy = -7.8605097782 delta = 2.98388e-05
63
64 HOMO is 2 A1 = -0.282221
65 LUMO is 3 A1 = 0.077885
66
67 total scf energy = -7.8605097782
68
69 Projecting the guess density.
70
71 The number of electrons in the guess density = 4
72 Using symmetric orthogonalization.
73 n(basis): 10 1 3 3
74 Maximum orthogonalization residual = 4.04429
75 Minimum orthogonalization residual = 0.00686193
76 The number of electrons in the projected density = 3.98713
77
78 docc = [ 2 0 0 0 ]
79 nbasis = 17
80
81 Molecular formula HLi
82
83 MPQC options:
84 matrixkit = <ReplSCMatrixKit>
85 filename = dft_lihhfsultrafine631gsauto
86 restart_file = dft_lihhfsultrafine631gsauto.ckpt
87 restart = no
88 checkpoint = no
89 savestate = no
90 do_energy = yes
91 do_gradient = yes
92 optimize = no
93 write_pdb = no
94 print_mole = yes
95 print_timings = yes
96
97
98 SCF::compute: energy accuracy = 1.0000000e-08
99
100 integral intermediate storage = 110517 bytes
101 integral cache = 31887035 bytes
102 nuclear repulsion energy = 0.9706476704
103
104 17913 integrals
105 Total integration points = 2706
106 Integrated electron density error = 0.000418191973
107 iter 1 energy = -7.6782940212 delta = 1.79139e-01
108 17913 integrals
109 Total integration points = 7602
110 Integrated electron density error = -0.000137440697
111 iter 2 energy = -7.6907846275 delta = 7.69474e-02
112 17913 integrals
113 Total integration points = 7602
114 Integrated electron density error = -0.000171556213
115 iter 3 energy = -7.6896153533 delta = 2.68086e-02
116 17913 integrals
117 Total integration points = 7602
118 Integrated electron density error = -0.000158570821
119 iter 4 energy = -7.6962336961 delta = 1.17444e-02
120 17913 integrals
121 Total integration points = 16558
122 Integrated electron density error = 0.000017920445
123 iter 5 energy = -7.6962933798 delta = 1.64268e-03
124 17913 integrals
125 Total integration points = 16558
126 Integrated electron density error = 0.000017978497
127 iter 6 energy = -7.6962948321 delta = 2.41495e-04
128 17913 integrals
129 Total integration points = 80162
130 Integrated electron density error = -0.000000079413
131 iter 7 energy = -7.6962914194 delta = 2.19795e-05
132 17913 integrals
133 Total integration points = 80162
134 Integrated electron density error = -0.000000079415
135 iter 8 energy = -7.6962914197 delta = 2.62316e-06
136 17913 integrals
137 Total integration points = 80162
138 Integrated electron density error = -0.000000079423
139 iter 9 energy = -7.6962914202 delta = 4.09064e-06
140 17913 integrals
141 Total integration points = 204318
142 Integrated electron density error = 0.000000002470
143 iter 10 energy = -7.6962914722 delta = 2.63743e-07
144 17913 integrals
145 Total integration points = 204318
146 Integrated electron density error = 0.000000002470
147 iter 11 energy = -7.6962914722 delta = 2.71384e-08
148 17913 integrals
149 Total integration points = 204318
150 Integrated electron density error = 0.000000002471
151 iter 12 energy = -7.6962914722 delta = 2.04966e-08
152
153 HOMO is 2 A1 = -0.127419
154 LUMO is 3 A1 = -0.036555
155
156 total scf energy = -7.6962914722
157
158 SCF::compute: gradient accuracy = 1.0000000e-06
159
160 Total integration points = 204318
161 Integrated electron density error = 0.000000001669
162 Total Gradient:
163 1 Li 0.0000000000 0.0000000000 -0.0051675123
164 2 H -0.0000000000 -0.0000000000 0.0051675123
165Value of the MolecularEnergy: -7.6962914722
166
167
168 Gradient of the MolecularEnergy:
169 1 -0.0051675123
170
171 Closed Shell Kohn-Sham (CLKS) Parameters:
172 Function Parameters:
173 value_accuracy = 6.411702e-10 (1.000000e-08) (computed)
174 gradient_accuracy = 6.411702e-08 (1.000000e-06) (computed)
175 hessian_accuracy = 0.000000e+00 (1.000000e-04)
176
177 Molecular Coordinates:
178 IntMolecularCoor Parameters:
179 update_bmat = no
180 scale_bonds = 1.0000000000
181 scale_bends = 1.0000000000
182 scale_tors = 1.0000000000
183 scale_outs = 1.0000000000
184 symmetry_tolerance = 1.000000e-05
185 simple_tolerance = 1.000000e-03
186 coordinate_tolerance = 1.000000e-07
187 have_fixed_values = 0
188 max_update_steps = 100
189 max_update_disp = 0.500000
190 have_fixed_values = 0
191
192 Molecular formula: HLi
193 molecule<Molecule>: (
194 symmetry = c2v
195 unit = "angstrom"
196 { n atoms geometry }={
197 1 Li [ 0.0000000000 0.0000000000 0.2054301825]
198 2 H [ 0.0000000000 0.0000000000 -1.4301084331]
199 }
200 )
201 Atomic Masses:
202 7.01600 1.00783
203
204 Bonds:
205 STRE s1 1.63554 1 2 Li-H
206
207 SymmMolecularCoor Parameters:
208 change_coordinates = no
209 transform_hessian = yes
210 max_kappa2 = 10.000000
211
212 GaussianBasisSet:
213 nbasis = 17
214 nshell = 6
215 nprim = 15
216 name = "6-31G*"
217 Natural Population Analysis:
218 n atom charge ne(S) ne(P) ne(D)
219 1 Li 0.573974 2.390456 0.035382 0.000188
220 2 H -0.573974 1.573974
221
222 SCF Parameters:
223 maxiter = 40
224 density_reset_frequency = 10
225 level_shift = 0.000000
226
227 CLSCF Parameters:
228 charge = 0.0000000000
229 ndocc = 2
230 docc = [ 2 0 0 0 ]
231
232 Functional:
233 Standard Density Functional: HFS
234 Sum of Functionals:
235 +1.0000000000000000
236 Object of type SlaterXFunctional
237 Integrator:
238 RadialAngularIntegrator:
239 Pruned ultrafine grid employed
240 The following keywords in "dft_lihhfsultrafine631gsauto.in" were ignored:
241 mpqc:mole:guess_wavefunction:multiplicity
242 mpqc:mole:multiplicity
243
244 CPU Wall
245mpqc: 7.01 7.01
246 NAO: 0.01 0.01
247 calc: 6.91 6.91
248 compute gradient: 2.20 2.20
249 nuc rep: 0.00 0.00
250 one electron gradient: 0.01 0.00
251 overlap gradient: 0.00 0.00
252 two electron gradient: 2.19 2.20
253 grad: 2.19 2.20
254 integrate: 1.88 1.88
255 two-body: 0.02 0.02
256 contribution: 0.01 0.01
257 start thread: 0.01 0.01
258 stop thread: 0.00 0.00
259 setup: 0.01 0.01
260 vector: 4.71 4.71
261 density: 0.00 0.00
262 evals: 0.01 0.01
263 extrap: 0.01 0.01
264 fock: 4.38 4.38
265 accum: 0.00 0.00
266 init pmax: 0.00 0.00
267 integrate: 4.35 4.31
268 local data: 0.00 0.00
269 setup: 0.00 0.01
270 start thread: 0.00 0.01
271 stop thread: 0.00 0.00
272 sum: 0.00 0.00
273 symm: 0.00 0.01
274 input: 0.09 0.09
275 vector: 0.02 0.02
276 density: 0.01 0.00
277 evals: 0.00 0.00
278 extrap: 0.00 0.00
279 fock: 0.01 0.01
280 accum: 0.00 0.00
281 ao_gmat: 0.00 0.00
282 start thread: 0.00 0.00
283 stop thread: 0.00 0.00
284 init pmax: 0.00 0.00
285 local data: 0.00 0.00
286 setup: 0.01 0.00
287 sum: 0.00 0.00
288 symm: 0.00 0.00
289
290 End Time: Sun Jan 9 18:53:34 2005
291
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