source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/dft_b2h6hfsultrafine631gsauto.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: 14.6 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@n89
7 Start Time: Sun Jan 9 18:50:56 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 d2h
18 WARNING: two unbound groups of atoms
19 consider using extra_bonds input
20
21 adding bond between 3 and 5
22 adding bond between 6 and 5
23 adding bond between 3 and 4
24 adding bond between 6 and 4
25
26 IntCoorGen: generated 57 coordinates.
27 Forming optimization coordinates:
28 SymmMolecularCoor::form_variable_coordinates()
29 expected 18 coordinates
30 found 4 variable coordinates
31 found 0 constant coordinates
32 Reading file /home/cljanss/src/SC/lib/basis/6-31gS.kv.
33 Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.
34
35 CLSCF::init: total charge = 0
36
37 Starting from core Hamiltonian guess
38
39 Using symmetric orthogonalization.
40 n(basis): 5 0 2 1 0 4 2 2
41 Maximum orthogonalization residual = 2.71377
42 Minimum orthogonalization residual = 0.219961
43 docc = [ 3 0 1 0 0 2 1 1 ]
44 nbasis = 16
45
46 CLSCF::init: total charge = 0
47
48 Projecting guess wavefunction into the present basis set
49
50 SCF::compute: energy accuracy = 1.0000000e-06
51
52 integral intermediate storage = 58367 bytes
53 integral cache = 31939457 bytes
54 nuclear repulsion energy = 32.0529284577
55
56 3593 integrals
57 iter 1 energy = -51.8561725352 delta = 3.33245e-01
58 3575 integrals
59 iter 2 energy = -52.1561597634 delta = 1.03588e-01
60 3652 integrals
61 iter 3 energy = -52.1630278336 delta = 1.61274e-02
62 3595 integrals
63 iter 4 energy = -52.1633126753 delta = 3.44891e-03
64 3682 integrals
65 iter 5 energy = -52.1633285561 delta = 7.52357e-04
66 3707 integrals
67 iter 6 energy = -52.1633286095 delta = 5.29442e-05
68 3713 integrals
69 iter 7 energy = -52.1633286101 delta = 3.71051e-06
70
71 HOMO is 1 B2g = -0.444979
72 LUMO is 1 B3g = 0.249722
73
74 total scf energy = -52.1633286101
75
76 Projecting the guess density.
77
78 The number of electrons in the guess density = 16
79 Using symmetric orthogonalization.
80 n(basis): 12 1 5 3 1 10 5 5
81 Maximum orthogonalization residual = 7.08655
82 Minimum orthogonalization residual = 0.0101407
83 The number of electrons in the projected density = 15.9946
84
85 docc = [ 3 0 1 0 0 2 1 1 ]
86 nbasis = 42
87
88 Molecular formula H6B2
89
90 MPQC options:
91 matrixkit = <ReplSCMatrixKit>
92 filename = dft_b2h6hfsultrafine631gsauto
93 restart_file = dft_b2h6hfsultrafine631gsauto.ckpt
94 restart = no
95 checkpoint = no
96 savestate = no
97 do_energy = yes
98 do_gradient = yes
99 optimize = no
100 write_pdb = no
101 print_mole = yes
102 print_timings = yes
103
104
105 SCF::compute: energy accuracy = 1.0000000e-08
106
107 integral intermediate storage = 216714 bytes
108 integral cache = 31768838 bytes
109 nuclear repulsion energy = 32.0529284577
110
111 146514 integrals
112 Total integration points = 10784
113 Integrated electron density error = -0.000079615743
114 iter 1 energy = -51.6159349674 delta = 1.12564e-01
115 147644 integrals
116 Total integration points = 30064
117 Integrated electron density error = -0.000305227166
118 iter 2 energy = -51.7011326453 delta = 2.55534e-02
119 147052 integrals
120 Total integration points = 30064
121 Integrated electron density error = -0.000269607135
122 iter 3 energy = -51.7043099134 delta = 5.52886e-03
123 146585 integrals
124 Total integration points = 30064
125 Integrated electron density error = -0.000277009635
126 iter 4 energy = -51.7053646817 delta = 3.39845e-03
127 148757 integrals
128 Total integration points = 65440
129 Integrated electron density error = 0.000098707124
130 iter 5 energy = -51.7056716000 delta = 1.13052e-03
131 146872 integrals
132 Total integration points = 65440
133 Integrated electron density error = 0.000098486700
134 iter 6 energy = -51.7056757011 delta = 1.34313e-04
135 148898 integrals
136 Total integration points = 318656
137 Integrated electron density error = 0.000000587193
138 iter 7 energy = -51.7056673164 delta = 1.76790e-05
139 146845 integrals
140 Total integration points = 318656
141 Integrated electron density error = 0.000000587138
142 iter 8 energy = -51.7056673181 delta = 4.56631e-06
143 148906 integrals
144 Total integration points = 813672
145 Integrated electron density error = 0.000000014654
146 iter 9 energy = -51.7056672753 delta = 1.00031e-06
147 146782 integrals
148 Total integration points = 813672
149 Integrated electron density error = 0.000000014654
150 iter 10 energy = -51.7056672753 delta = 1.58803e-07
151 148910 integrals
152 Total integration points = 813672
153 Integrated electron density error = 0.000000014656
154 iter 11 energy = -51.7056672753 delta = 4.06705e-08
155
156 HOMO is 1 B2g = -0.233115
157 LUMO is 1 B3g = -0.028639
158
159 total scf energy = -51.7056672753
160
161 SCF::compute: gradient accuracy = 1.0000000e-06
162
163 Total integration points = 813672
164 Integrated electron density error = 0.000000014044
165 Total Gradient:
166 1 H -0.0154293510 -0.0000000000 -0.0084136093
167 2 H 0.0154293510 -0.0000000000 -0.0084136093
168 3 B 0.0000000000 0.0000000000 0.0124255059
169 4 H -0.0000000000 -0.0115096116 -0.0000000000
170 5 H -0.0000000000 0.0115096116 -0.0000000000
171 6 B -0.0000000000 -0.0000000000 -0.0124255059
172 7 H -0.0154293510 -0.0000000000 0.0084136093
173 8 H 0.0154293510 0.0000000000 0.0084136093
174Value of the MolecularEnergy: -51.7056672753
175
176
177 Gradient of the MolecularEnergy:
178 1 0.0089157807
179 2 -0.0124653517
180 3 -0.0308389249
181 4 -0.0145074686
182
183 Closed Shell Kohn-Sham (CLKS) Parameters:
184 Function Parameters:
185 value_accuracy = 7.413863e-09 (1.000000e-08) (computed)
186 gradient_accuracy = 7.413863e-07 (1.000000e-06) (computed)
187 hessian_accuracy = 0.000000e+00 (1.000000e-04)
188
189 Molecular Coordinates:
190 IntMolecularCoor Parameters:
191 update_bmat = no
192 scale_bonds = 1.0000000000
193 scale_bends = 1.0000000000
194 scale_tors = 1.0000000000
195 scale_outs = 1.0000000000
196 symmetry_tolerance = 1.000000e-05
197 simple_tolerance = 1.000000e-03
198 coordinate_tolerance = 1.000000e-07
199 have_fixed_values = 0
200 max_update_steps = 100
201 max_update_disp = 0.500000
202 have_fixed_values = 0
203
204 Molecular formula: H6B2
205 molecule<Molecule>: (
206 symmetry = d2h
207 unit = "angstrom"
208 { n atoms geometry }={
209 1 H [ 1.0369050385 0.0000000000 1.4625096424]
210 2 H [ -1.0369050385 -0.0000000000 1.4625096424]
211 3 B [ 0.0000000000 0.0000000000 0.8890284659]
212 4 H [ -0.0000000000 0.9696027632 0.0000000000]
213 5 H [ -0.0000000000 -0.9696027632 0.0000000000]
214 6 B [ 0.0000000000 0.0000000000 -0.8890284659]
215 7 H [ 1.0369050385 0.0000000000 -1.4625096424]
216 8 H [ -1.0369050385 0.0000000000 -1.4625096424]
217 }
218 )
219 Atomic Masses:
220 1.00783 1.00783 11.00931 1.00783 1.00783
221 11.00931 1.00783 1.00783
222
223 Bonds:
224 STRE s1 1.18493 1 3 H-B
225 STRE s2 1.18493 2 3 H-B
226 STRE s3 1.31548 3 4 B-H
227 STRE s4 1.31548 3 5 B-H
228 STRE s5 1.77806 3 6 B-B
229 STRE s6 1.31548 4 6 H-B
230 STRE s7 1.31548 5 6 H-B
231 STRE s8 1.18493 6 7 B-H
232 STRE s9 1.18493 6 8 B-H
233 Bends:
234 BEND b1 122.10866 1 3 2 H-B-H
235 BEND b2 109.09178 1 3 4 H-B-H
236 BEND b3 109.09178 2 3 4 H-B-H
237 BEND b4 47.48230 3 6 4 B-B-H
238 BEND b5 109.09178 1 3 5 H-B-H
239 BEND b6 109.09178 2 3 5 H-B-H
240 BEND b7 94.96460 4 3 5 H-B-H
241 BEND b8 47.48230 3 6 5 B-B-H
242 BEND b9 94.96460 4 6 5 H-B-H
243 BEND b10 118.94567 1 3 6 H-B-B
244 BEND b11 118.94567 2 3 6 H-B-B
245 BEND b12 47.48230 4 3 6 H-B-B
246 BEND b13 47.48230 5 3 6 H-B-B
247 BEND b14 85.03540 3 4 6 B-H-B
248 BEND b15 85.03540 3 5 6 B-H-B
249 BEND b16 118.94567 3 6 7 B-B-H
250 BEND b17 109.09178 4 6 7 H-B-H
251 BEND b18 109.09178 5 6 7 H-B-H
252 BEND b19 118.94567 3 6 8 B-B-H
253 BEND b20 109.09178 4 6 8 H-B-H
254 BEND b21 109.09178 5 6 8 H-B-H
255 BEND b22 122.10866 7 6 8 H-B-H
256 Torsions:
257 TORS t1 112.17830 1 3 4 6 H-B-H-B
258 TORS t2 -112.17830 2 3 4 6 H-B-H-B
259 TORS t3 -0.00000 5 3 4 6 H-B-H-B
260 TORS t4 -112.17830 1 3 5 6 H-B-H-B
261 TORS t5 112.17830 2 3 5 6 H-B-H-B
262 TORS t6 0.00000 4 3 5 6 H-B-H-B
263 TORS t7 -90.00000 1 3 6 4 H-B-B-H
264 TORS t8 90.00000 2 3 6 4 H-B-B-H
265 TORS t9 180.00000 5 3 6 4 H-B-B-H
266 TORS t10 90.00000 1 3 6 5 H-B-B-H
267 TORS t11 -90.00000 2 3 6 5 H-B-B-H
268 TORS t12 180.00000 4 3 6 5 H-B-B-H
269 TORS t13 -0.00000 1 3 6 7 H-B-B-H
270 TORS t14 180.00000 2 3 6 7 H-B-B-H
271 TORS t15 90.00000 4 3 6 7 H-B-B-H
272 TORS t16 -90.00000 5 3 6 7 H-B-B-H
273 TORS t17 180.00000 1 3 6 8 H-B-B-H
274 TORS t18 0.00000 2 3 6 8 H-B-B-H
275 TORS t19 -90.00000 4 3 6 8 H-B-B-H
276 TORS t20 90.00000 5 3 6 8 H-B-B-H
277 TORS t21 0.00000 3 4 6 5 B-H-B-H
278 TORS t22 -112.17830 3 4 6 7 B-H-B-H
279 TORS t23 112.17830 3 4 6 8 B-H-B-H
280 TORS t24 -0.00000 3 5 6 4 B-H-B-H
281 TORS t25 112.17830 3 5 6 7 B-H-B-H
282 TORS t26 -112.17830 3 5 6 8 B-H-B-H
283
284 SymmMolecularCoor Parameters:
285 change_coordinates = no
286 transform_hessian = yes
287 max_kappa2 = 10.000000
288
289 GaussianBasisSet:
290 nbasis = 42
291 nshell = 20
292 nprim = 46
293 name = "6-31G*"
294 Natural Population Analysis:
295 n atom charge ne(S) ne(P) ne(D)
296 1 H 0.051066 0.948934
297 2 H 0.051066 0.948934
298 3 B -0.276645 2.872708 2.398703 0.005234
299 4 H 0.174512 0.825488
300 5 H 0.174512 0.825488
301 6 B -0.276645 2.872708 2.398703 0.005234
302 7 H 0.051066 0.948934
303 8 H 0.051066 0.948934
304
305 SCF Parameters:
306 maxiter = 40
307 density_reset_frequency = 10
308 level_shift = 0.000000
309
310 CLSCF Parameters:
311 charge = 0.0000000000
312 ndocc = 8
313 docc = [ 3 0 1 0 0 2 1 1 ]
314
315 Functional:
316 Standard Density Functional: HFS
317 Sum of Functionals:
318 +1.0000000000000000
319 Object of type SlaterXFunctional
320 Integrator:
321 RadialAngularIntegrator:
322 Pruned ultrafine grid employed
323 The following keywords in "dft_b2h6hfsultrafine631gsauto.in" were ignored:
324 mpqc:mole:guess_wavefunction:multiplicity
325 mpqc:mole:multiplicity
326
327 CPU Wall
328mpqc: 136.15 136.14
329 NAO: 0.04 0.04
330 calc: 135.92 135.91
331 compute gradient: 77.60 77.60
332 nuc rep: 0.00 0.00
333 one electron gradient: 0.07 0.06
334 overlap gradient: 0.02 0.02
335 two electron gradient: 77.51 77.51
336 grad: 77.51 77.51
337 integrate: 77.01 77.00
338 two-body: 0.31 0.31
339 contribution: 0.26 0.26
340 start thread: 0.26 0.26
341 stop thread: 0.00 0.00
342 setup: 0.05 0.05
343 vector: 58.31 58.32
344 density: 0.00 0.01
345 evals: 0.01 0.01
346 extrap: 0.02 0.02
347 fock: 58.06 58.05
348 accum: 0.00 0.00
349 init pmax: 0.00 0.00
350 integrate: 57.64 57.65
351 local data: 0.01 0.01
352 setup: 0.05 0.04
353 start thread: 0.18 0.20
354 stop thread: 0.00 0.00
355 sum: 0.00 0.00
356 symm: 0.06 0.05
357 input: 0.19 0.18
358 vector: 0.07 0.07
359 density: 0.00 0.00
360 evals: 0.00 0.00
361 extrap: 0.00 0.01
362 fock: 0.05 0.04
363 accum: 0.00 0.00
364 ao_gmat: 0.01 0.02
365 start thread: 0.01 0.02
366 stop thread: 0.00 0.00
367 init pmax: 0.00 0.00
368 local data: 0.00 0.00
369 setup: 0.02 0.01
370 sum: 0.00 0.00
371 symm: 0.02 0.01
372
373 End Time: Sun Jan 9 18:53:13 2005
374
Note: See TracBrowser for help on using the repository browser.