source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/dft_hclhfs631gsc2v.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: 9.2 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@n66
7 Start Time: Sun Jan 9 18:52:28 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 = 1.69834
34 Minimum orthogonalization residual = 0.352311
35 docc = [ 5 0 2 2 ]
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 = 7.1047332436
47
48 2662 integrals
49 iter 1 energy = -455.0240471235 delta = 8.54502e-01
50 2645 integrals
51 iter 2 energy = -455.1294270103 delta = 1.16168e-01
52 2662 integrals
53 iter 3 energy = -455.1341400409 delta = 2.61409e-02
54 2661 integrals
55 iter 4 energy = -455.1342064951 delta = 3.05337e-03
56 2662 integrals
57 iter 5 energy = -455.1342075430 delta = 1.92180e-04
58 2662 integrals
59 iter 6 energy = -455.1342075433 delta = 6.85636e-06
60
61 HOMO is 2 B1 = -0.423849
62 LUMO is 6 A1 = 0.410170
63
64 total scf energy = -455.1342075433
65
66 Projecting the guess density.
67
68 The number of electrons in the guess density = 18
69 Using symmetric orthogonalization.
70 n(basis): 12 1 4 4
71 Maximum orthogonalization residual = 4.01831
72 Minimum orthogonalization residual = 0.0196808
73 The number of electrons in the projected density = 17.9484
74
75 docc = [ 5 0 2 2 ]
76 nbasis = 21
77
78 Molecular formula HCl
79
80 MPQC options:
81 matrixkit = <ReplSCMatrixKit>
82 filename = dft_hclhfs631gsc2v
83 restart_file = dft_hclhfs631gsc2v.ckpt
84 restart = no
85 checkpoint = no
86 savestate = no
87 do_energy = yes
88 do_gradient = yes
89 optimize = no
90 write_pdb = no
91 print_mole = yes
92 print_timings = yes
93
94
95 SCF::compute: energy accuracy = 1.0000000e-08
96
97 integral intermediate storage = 122628 bytes
98 integral cache = 31873676 bytes
99 nuclear repulsion energy = 7.1047332436
100
101 37257 integrals
102 Total integration points = 4340
103 Integrated electron density error = -0.000004880205
104 iter 1 energy = -457.6413486578 delta = 3.77179e-01
105 37214 integrals
106 Total integration points = 4340
107 Integrated electron density error = 0.000016362835
108 iter 2 energy = -457.8567150494 delta = 1.06457e-01
109 37257 integrals
110 Total integration points = 11040
111 Integrated electron density error = 0.000003823618
112 iter 3 energy = -457.8613603043 delta = 5.92916e-02
113 37215 integrals
114 Total integration points = 11040
115 Integrated electron density error = 0.000005336136
116 iter 4 energy = -457.8915447512 delta = 2.89426e-02
117 37257 integrals
118 Total integration points = 23070
119 Integrated electron density error = 0.000000995406
120 iter 5 energy = -457.8916017006 delta = 1.94025e-03
121 37221 integrals
122 Total integration points = 23070
123 Integrated electron density error = 0.000000995794
124 iter 6 energy = -457.8916252156 delta = 7.24725e-04
125 37257 integrals
126 Total integration points = 40636
127 Integrated electron density error = -0.000000045865
128 iter 7 energy = -457.8916221373 delta = 4.29686e-05
129 37209 integrals
130 Total integration points = 40636
131 Integrated electron density error = -0.000000045865
132 iter 8 energy = -457.8916221404 delta = 5.76773e-06
133 37257 integrals
134 Total integration points = 40636
135 Integrated electron density error = -0.000000045850
136 iter 9 energy = -457.8916221406 delta = 1.84998e-06
137 37215 integrals
138 Total integration points = 40636
139 Integrated electron density error = -0.000000045851
140 iter 10 energy = -457.8916221407 delta = 4.00700e-07
141
142 HOMO is 2 B1 = -0.241738
143 LUMO is 6 A1 = 0.030034
144
145 total scf energy = -457.8916221407
146
147 SCF::compute: gradient accuracy = 1.0000000e-06
148
149 Total integration points = 40636
150 Integrated electron density error = -0.000000046286
151 Total Gradient:
152 1 H 0.0000000000 0.0000000000 -0.0313974548
153 2 Cl -0.0000000000 -0.0000000000 0.0313974548
154Value of the MolecularEnergy: -457.8916221407
155
156
157 Gradient of the MolecularEnergy:
158 1 -0.0313974548
159
160 Closed Shell Kohn-Sham (CLKS) Parameters:
161 Function Parameters:
162 value_accuracy = 1.890965e-09 (1.000000e-08) (computed)
163 gradient_accuracy = 1.890965e-07 (1.000000e-06) (computed)
164 hessian_accuracy = 0.000000e+00 (1.000000e-04)
165
166 Molecular Coordinates:
167 IntMolecularCoor Parameters:
168 update_bmat = no
169 scale_bonds = 1.0000000000
170 scale_bends = 1.0000000000
171 scale_tors = 1.0000000000
172 scale_outs = 1.0000000000
173 symmetry_tolerance = 1.000000e-05
174 simple_tolerance = 1.000000e-03
175 coordinate_tolerance = 1.000000e-07
176 have_fixed_values = 0
177 max_update_steps = 100
178 max_update_disp = 0.500000
179 have_fixed_values = 0
180
181 Molecular formula: HCl
182 molecule<Molecule>: (
183 symmetry = c2v
184 unit = "angstrom"
185 { n atoms geometry }={
186 1 H [ 0.0000000000 0.0000000000 0.6331000000]
187 2 Cl [ 0.0000000000 0.0000000000 -0.6331000000]
188 }
189 )
190 Atomic Masses:
191 1.00783 34.96885
192
193 Bonds:
194 STRE s1 1.26620 1 2 H-Cl
195
196 SymmMolecularCoor Parameters:
197 change_coordinates = no
198 transform_hessian = yes
199 max_kappa2 = 10.000000
200
201 GaussianBasisSet:
202 nbasis = 21
203 nshell = 7
204 nprim = 21
205 name = "6-31G*"
206 Natural Population Analysis:
207 n atom charge ne(S) ne(P) ne(D)
208 1 H 0.298324 0.701676
209 2 Cl -0.298324 5.883016 11.403987 0.011321
210
211 SCF Parameters:
212 maxiter = 40
213 density_reset_frequency = 10
214 level_shift = 0.000000
215
216 CLSCF Parameters:
217 charge = 0.0000000000
218 ndocc = 9
219 docc = [ 5 0 2 2 ]
220
221 Functional:
222 Standard Density Functional: HFS
223 Sum of Functionals:
224 +1.0000000000000000
225 Object of type SlaterXFunctional
226 Integrator:
227 RadialAngularIntegrator:
228 Pruned fine grid employed
229 The following keywords in "dft_hclhfs631gsc2v.in" were ignored:
230 mpqc:mole:guess_wavefunction:multiplicity
231 mpqc:mole:multiplicity
232
233 CPU Wall
234mpqc: 2.15 2.16
235 NAO: 0.01 0.01
236 calc: 2.04 2.05
237 compute gradient: 0.55 0.55
238 nuc rep: 0.00 0.00
239 one electron gradient: 0.00 0.00
240 overlap gradient: 0.00 0.00
241 two electron gradient: 0.55 0.54
242 grad: 0.55 0.54
243 integrate: 0.40 0.41
244 two-body: 0.08 0.08
245 contribution: 0.02 0.02
246 start thread: 0.02 0.02
247 stop thread: 0.00 0.00
248 setup: 0.06 0.05
249 vector: 1.49 1.50
250 density: 0.00 0.00
251 evals: 0.00 0.01
252 extrap: 0.02 0.01
253 fock: 1.39 1.41
254 accum: 0.00 0.00
255 init pmax: 0.00 0.00
256 integrate: 1.24 1.25
257 local data: 0.00 0.00
258 setup: 0.00 0.01
259 start thread: 0.12 0.11
260 stop thread: 0.00 0.00
261 sum: 0.00 0.00
262 symm: 0.00 0.01
263 input: 0.10 0.10
264 vector: 0.02 0.02
265 density: 0.00 0.00
266 evals: 0.01 0.00
267 extrap: 0.00 0.00
268 fock: 0.01 0.01
269 accum: 0.00 0.00
270 ao_gmat: 0.00 0.00
271 start thread: 0.00 0.00
272 stop thread: 0.00 0.00
273 init pmax: 0.00 0.00
274 local data: 0.00 0.00
275 setup: 0.00 0.00
276 sum: 0.00 0.00
277 symm: 0.01 0.00
278
279 End Time: Sun Jan 9 18:52:30 2005
280
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