source: ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OINPUTS/h2o_scf6311gssc1opt.out

Candidate_v1.6.1
Last change on this file was 398fcd, checked in by Frederik Heber <heber@…>, 9 years ago

Converted validate subfolder into autotest suite.

  • so long only for target check0.
  • Property mode set to 100644
File size: 16.4 KB
RevLine 
[398fcd]1
2 MPQC: Massively Parallel Quantum Chemistry
3 Version 2.1.0-alpha-gcc3
4
5 Machine: i686-pc-linux-gnu
6 User: cljanss@aros.ca.sandia.gov
7 Start Time: Sat Apr 6 13:34:15 2002
8
9 Using ProcMessageGrp for message passing (number of nodes = 1).
10 Using PthreadThreadGrp for threading (number of threads = 2).
11 Using ProcMemoryGrp for distributed shared memory.
12 Total number of processors = 2
13 Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.
14
15 IntCoorGen: generated 3 coordinates.
16 Forming optimization coordinates:
17 SymmMolecularCoor::form_variable_coordinates()
18 expected 3 coordinates
19 found 2 variable coordinates
20 found 0 constant coordinates
21 Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-311gSS.kv.
22 Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.
23
24 CLSCF::init: total charge = 0
25
26 docc = [ 5 ]
27 nbasis = 7
28
29 CLSCF::init: total charge = 0
30
31 docc = [ 5 ]
32 nbasis = 30
33
34 Molecular formula H2O
35
36 MPQC options:
37 matrixkit = <ReplSCMatrixKit>
38 filename = h2o_scf6311gssc1opt
39 restart_file = h2o_scf6311gssc1opt.ckpt
40 restart = no
41 checkpoint = no
42 savestate = no
43 do_energy = yes
44 do_gradient = no
45 optimize = yes
46 write_pdb = no
47 print_mole = yes
48 print_timings = yes
49
50 SCF::compute: energy accuracy = 1.0000000e-06
51
52 integral intermediate storage = 260598 bytes
53 integral cache = 31731962 bytes
54 Projecting guess wavefunction into the present basis set
55
56 SCF::compute: energy accuracy = 1.0000000e-06
57
58 integral intermediate storage = 31876 bytes
59 integral cache = 31967676 bytes
60 Starting from core Hamiltonian guess
61
62 Using symmetric orthogonalization.
63 n(SO): 7
64 Maximum orthogonalization residual = 1.9104
65 Minimum orthogonalization residual = 0.344888
66 nuclear repulsion energy = 9.1571164588
67
68 733 integrals
69 iter 1 energy = -74.6468200575 delta = 7.47196e-01
70 733 integrals
71 iter 2 energy = -74.9403205745 delta = 2.23216e-01
72 733 integrals
73 iter 3 energy = -74.9595428818 delta = 6.69340e-02
74 733 integrals
75 iter 4 energy = -74.9606520926 delta = 2.02576e-02
76 733 integrals
77 iter 5 energy = -74.9607020706 delta = 4.09811e-03
78 733 integrals
79 iter 6 energy = -74.9607024821 delta = 3.66040e-04
80 733 integrals
81 iter 7 energy = -74.9607024827 delta = 1.47732e-05
82
83 HOMO is 5 A = -0.386942
84 LUMO is 6 A = 0.592900
85
86 total scf energy = -74.9607024827
87
88 Projecting the guess density.
89
90 The number of electrons in the guess density = 10
91 Using symmetric orthogonalization.
92 n(SO): 30
93 Maximum orthogonalization residual = 4.46641
94 Minimum orthogonalization residual = 0.0188915
95 The number of electrons in the projected density = 9.99139
96
97 nuclear repulsion energy = 9.1571164588
98
99 127194 integrals
100 iter 1 energy = -75.7283928106 delta = 9.87360e-02
101 127292 integrals
102 iter 2 energy = -76.0314750633 delta = 3.60005e-02
103 127291 integrals
104 iter 3 energy = -76.0437203673 delta = 6.49018e-03
105 127292 integrals
106 iter 4 energy = -76.0452918417 delta = 2.49056e-03
107 127291 integrals
108 iter 5 energy = -76.0456219144 delta = 9.38963e-04
109 127291 integrals
110 iter 6 energy = -76.0456765911 delta = 5.91379e-04
111 127292 integrals
112 iter 7 energy = -76.0456769437 delta = 3.76481e-05
113 127292 integrals
114 iter 8 energy = -76.0456769851 delta = 1.26111e-05
115 127291 integrals
116 iter 9 energy = -76.0456769889 delta = 3.98043e-06
117
118 HOMO is 5 A = -0.497602
119 LUMO is 6 A = 0.150997
120
121 total scf energy = -76.0456769889
122
123 SCF::compute: gradient accuracy = 1.0000000e-04
124
125 Total Gradient:
126 1 O 0.0000000000 -0.0000000000 0.0142368409
127 2 H 0.0231234203 -0.0000000000 -0.0071184205
128 3 H -0.0231234203 0.0000000000 -0.0071184205
129
130 Max Gradient : 0.0231234203 0.0001000000 no
131 Max Displacement : 0.0781181318 0.0001000000 no
132 Gradient*Displace: 0.0036278335 0.0001000000 no
133
134 taking step of size 0.103474
135
136 CLHF: changing atomic coordinates:
137 Molecular formula: H2O
138 molecule<Molecule>: (
139 symmetry = c1
140 unit = "angstrom"
141 { n atoms geometry }={
142 1 O [ 0.0000000000 -0.0000000000 0.3689983565]
143 2 H [ 0.7426375609 0.0000000000 -0.1844991782]
144 3 H [ -0.7426375609 0.0000000000 -0.1844991782]
145 }
146 )
147 Atomic Masses:
148 15.99491 1.00783 1.00783
149
150 SCF::compute: energy accuracy = 3.1427837e-07
151
152 integral intermediate storage = 260598 bytes
153 integral cache = 31731962 bytes
154 nuclear repulsion energy = 9.4976334040
155
156 Using symmetric orthogonalization.
157 n(SO): 30
158 Maximum orthogonalization residual = 4.58466
159 Minimum orthogonalization residual = 0.0161741
160 127292 integrals
161 iter 1 energy = -76.0340970349 delta = 9.24310e-02
162 127292 integrals
163 iter 2 energy = -76.0462906655 delta = 9.58553e-03
164 127292 integrals
165 iter 3 energy = -76.0464927540 delta = 1.27619e-03
166 127292 integrals
167 iter 4 energy = -76.0465035231 delta = 2.28297e-04
168 127292 integrals
169 iter 5 energy = -76.0465047026 delta = 6.53829e-05
170 127291 integrals
171 iter 6 energy = -76.0465049872 delta = 3.81337e-05
172 127292 integrals
173 iter 7 energy = -76.0465049983 delta = 8.32543e-06
174 127292 integrals
175 iter 8 energy = -76.0465049987 delta = 1.55190e-06
176
177 HOMO is 5 A = -0.501472
178 LUMO is 6 A = 0.154726
179
180 total scf energy = -76.0465049987
181
182 SCF::compute: gradient accuracy = 3.1427837e-05
183
184 Total Gradient:
185 1 O -0.0000000000 0.0000000000 -0.0229746839
186 2 H -0.0136695026 -0.0000000000 0.0114873420
187 3 H 0.0136695026 -0.0000000000 0.0114873420
188
189 Max Gradient : 0.0229746839 0.0001000000 no
190 Max Displacement : 0.0186576097 0.0001000000 no
191 Gradient*Displace: 0.0010005895 0.0001000000 no
192
193 taking step of size 0.039784
194
195 CLHF: changing atomic coordinates:
196 Molecular formula: H2O
197 molecule<Molecule>: (
198 symmetry = c1
199 unit = "angstrom"
200 { n atoms geometry }={
201 1 O [ 0.0000000000 -0.0000000000 0.3765303055]
202 2 H [ 0.7525107435 0.0000000000 -0.1882651527]
203 3 H [ -0.7525107435 0.0000000000 -0.1882651527]
204 }
205 )
206 Atomic Masses:
207 15.99491 1.00783 1.00783
208
209 SCF::compute: energy accuracy = 2.0427764e-07
210
211 integral intermediate storage = 260598 bytes
212 integral cache = 31731962 bytes
213 nuclear repulsion energy = 9.3503989476
214
215 Using symmetric orthogonalization.
216 n(SO): 30
217 Maximum orthogonalization residual = 4.54934
218 Minimum orthogonalization residual = 0.0170561
219 127291 integrals
220 iter 1 energy = -76.0449228033 delta = 8.66066e-02
221 127292 integrals
222 iter 2 energy = -76.0469516607 delta = 4.87048e-03
223 127291 integrals
224 iter 3 energy = -76.0469930779 delta = 7.84335e-04
225 127292 integrals
226 iter 4 energy = -76.0469963091 delta = 1.44699e-04
227 127291 integrals
228 iter 5 energy = -76.0469968335 delta = 4.52050e-05
229 127291 integrals
230 iter 6 energy = -76.0469969623 delta = 2.87539e-05
231 127292 integrals
232 iter 7 energy = -76.0469969658 delta = 4.28621e-06
233 127291 integrals
234 iter 8 energy = -76.0469969659 delta = 9.38308e-07
235
236 HOMO is 5 A = -0.500390
237 LUMO is 6 A = 0.152799
238
239 total scf energy = -76.0469969659
240
241 SCF::compute: gradient accuracy = 2.0427764e-05
242
243 Total Gradient:
244 1 O 0.0000000000 0.0000000000 -0.0017172802
245 2 H 0.0009892888 -0.0000000000 0.0008586401
246 3 H -0.0009892888 -0.0000000000 0.0008586401
247
248 Max Gradient : 0.0017172802 0.0001000000 no
249 Max Displacement : 0.0050049478 0.0001000000 no
250 Gradient*Displace: 0.0000216373 0.0001000000 yes
251
252 taking step of size 0.009528
253
254 CLHF: changing atomic coordinates:
255 Molecular formula: H2O
256 molecule<Molecule>: (
257 symmetry = c1
258 unit = "angstrom"
259 { n atoms geometry }={
260 1 O [ -0.0000000000 -0.0000000000 0.3789409680]
261 2 H [ 0.7498622390 0.0000000000 -0.1894704840]
262 3 H [ -0.7498622390 0.0000000000 -0.1894704840]
263 }
264 )
265 Atomic Masses:
266 15.99491 1.00783 1.00783
267
268 SCF::compute: energy accuracy = 1.9905888e-08
269
270 integral intermediate storage = 260598 bytes
271 integral cache = 31731962 bytes
272 nuclear repulsion energy = 9.3510379540
273
274 Using symmetric orthogonalization.
275 n(SO): 30
276 Maximum orthogonalization residual = 4.5547
277 Minimum orthogonalization residual = 0.016993
278 127291 integrals
279 iter 1 energy = -76.0469396965 delta = 8.82719e-02
280 127292 integrals
281 iter 2 energy = -76.0470093987 delta = 8.45311e-04
282 127292 integrals
283 iter 3 energy = -76.0470108035 delta = 1.41582e-04
284 127292 integrals
285 iter 4 energy = -76.0470108352 delta = 1.84081e-05
286 127292 integrals
287 iter 5 energy = -76.0470108387 delta = 4.98810e-06
288 127292 integrals
289 iter 6 energy = -76.0470108391 delta = 1.31745e-06
290 127292 integrals
291 iter 7 energy = -76.0470108392 delta = 7.10003e-07
292 127292 integrals
293 iter 8 energy = -76.0470108392 delta = 1.07469e-07
294
295 HOMO is 5 A = -0.500589
296 LUMO is 6 A = 0.152655
297
298 total scf energy = -76.0470108392
299
300 SCF::compute: gradient accuracy = 1.9905888e-06
301
302 Total Gradient:
303 1 O -0.0000000000 0.0000000000 -0.0004822524
304 2 H 0.0002793727 0.0000000000 0.0002411262
305 3 H -0.0002793727 -0.0000000000 0.0002411262
306
307 Max Gradient : 0.0004822524 0.0001000000 no
308 Max Displacement : 0.0019723698 0.0001000000 no
309 Gradient*Displace: 0.0000023930 0.0001000000 yes
310
311 taking step of size 0.003740
312
313 CLHF: changing atomic coordinates:
314 Molecular formula: H2O
315 molecule<Molecule>: (
316 symmetry = c1
317 unit = "angstrom"
318 { n atoms geometry }={
319 1 O [ -0.0000000000 -0.0000000000 0.3798853532]
320 2 H [ 0.7488185057 0.0000000000 -0.1899426766]
321 3 H [ -0.7488185057 0.0000000000 -0.1899426766]
322 }
323 )
324 Atomic Masses:
325 15.99491 1.00783 1.00783
326
327 SCF::compute: energy accuracy = 5.6037762e-09
328
329 integral intermediate storage = 260598 bytes
330 integral cache = 31731962 bytes
331 nuclear repulsion energy = 9.3512849433
332
333 Using symmetric orthogonalization.
334 n(SO): 30
335 Maximum orthogonalization residual = 4.55682
336 Minimum orthogonalization residual = 0.0169694
337 127292 integrals
338 iter 1 energy = -76.0470010674 delta = 8.84270e-02
339 127292 integrals
340 iter 2 energy = -76.0470118055 delta = 3.33361e-04
341 127292 integrals
342 iter 3 energy = -76.0470120224 delta = 5.56762e-05
343 127292 integrals
344 iter 4 energy = -76.0470120273 delta = 7.26934e-06
345 127292 integrals
346 iter 5 energy = -76.0470120278 delta = 1.87766e-06
347 127292 integrals
348 iter 6 energy = -76.0470120279 delta = 5.83048e-07
349 127292 integrals
350 iter 7 energy = -76.0470120279 delta = 2.82971e-07
351 127292 integrals
352 iter 8 energy = -76.0470120279 delta = 4.29107e-08
353 127292 integrals
354 iter 9 energy = -76.0470120279 delta = 6.94015e-09
355
356 HOMO is 5 A = -0.500667
357 LUMO is 6 A = 0.152598
358
359 total scf energy = -76.0470120279
360
361 SCF::compute: gradient accuracy = 5.6037762e-07
362
363 Total Gradient:
364 1 O 0.0000000000 0.0000000000 0.0000028297
365 2 H -0.0000022738 -0.0000000000 -0.0000014149
366 3 H 0.0000022738 -0.0000000000 -0.0000014149
367
368 Max Gradient : 0.0000028297 0.0001000000 yes
369 Max Displacement : 0.0000139939 0.0001000000 yes
370 Gradient*Displace: 0.0000000001 0.0001000000 yes
371
372 All convergence criteria have been met.
373 The optimization has converged.
374
375 Value of the MolecularEnergy: -76.0470120279
376
377 Function Parameters:
378 value_accuracy = 6.217827e-10 (5.603776e-09) (computed)
379 gradient_accuracy = 6.217827e-08 (5.603776e-07) (computed)
380 hessian_accuracy = 0.000000e+00 (1.000000e-04)
381
382 Molecular Coordinates:
383 IntMolecularCoor Parameters:
384 update_bmat = no
385 scale_bonds = 1
386 scale_bends = 1
387 scale_tors = 1
388 scale_outs = 1
389 symmetry_tolerance = 1.000000e-05
390 simple_tolerance = 1.000000e-03
391 coordinate_tolerance = 1.000000e-07
392 have_fixed_values = 0
393 max_update_steps = 100
394 max_update_disp = 0.500000
395 have_fixed_values = 0
396
397 Molecular formula: H2O
398 molecule<Molecule>: (
399 symmetry = c1
400 unit = "angstrom"
401 { n atoms geometry }={
402 1 O [ -0.0000000000 -0.0000000000 0.3798853532]
403 2 H [ 0.7488185057 0.0000000000 -0.1899426766]
404 3 H [ -0.7488185057 0.0000000000 -0.1899426766]
405 }
406 )
407 Atomic Masses:
408 15.99491 1.00783 1.00783
409
410 Bonds:
411 STRE s1 0.94097 1 2 O-H
412 STRE s2 0.94097 1 3 O-H
413 Bends:
414 BEND b1 105.45995 2 1 3 H-O-H
415
416 SymmMolecularCoor Parameters:
417 change_coordinates = no
418 transform_hessian = yes
419 max_kappa2 = 10.000000
420
421 GaussianBasisSet:
422 nbasis = 30
423 nshell = 13
424 nprim = 24
425 name = "6-311G**"
426 Natural Population Analysis:
427 n atom charge ne(S) ne(P) ne(D)
428 1 O -0.891932 3.729839 5.153844 0.008249
429 2 H 0.445966 0.551118 0.002917
430 3 H 0.445966 0.551118 0.002917
431
432 SCF Parameters:
433 maxiter = 40
434 density_reset_frequency = 10
435 level_shift = 0.000000
436
437 CLSCF Parameters:
438 charge = 0
439 ndocc = 5
440 docc = [ 5 ]
441
442 The following keywords in "h2o_scf6311gssc1opt.in" were ignored:
443 mpqc:mole:guess_wavefunction:multiplicity
444 mpqc:mole:multiplicity
445
446 CPU Wall
447mpqc: 2.76 3.07
448 NAO: 0.01 0.01
449 calc: 2.60 2.92
450 compute gradient: 1.39 1.59
451 nuc rep: 0.00 0.00
452 one electron gradient: 0.11 0.10
453 overlap gradient: 0.04 0.03
454 two electron gradient: 1.24 1.46
455 contribution: 0.74 0.94
456 start thread: 0.74 0.74
457 stop thread: 0.00 0.19
458 setup: 0.50 0.52
459 vector: 1.20 1.30
460 density: 0.02 0.02
461 evals: 0.07 0.07
462 extrap: 0.06 0.07
463 fock: 0.84 0.94
464 accum: 0.00 0.00
465 ao_gmat: 0.80 0.91
466 start thread: 0.80 0.80
467 stop thread: 0.00 0.10
468 init pmax: 0.01 0.00
469 local data: 0.01 0.01
470 setup: 0.00 0.00
471 sum: 0.00 0.00
472 symm: 0.01 0.01
473 vector: 0.02 0.02
474 density: 0.00 0.00
475 evals: 0.00 0.00
476 extrap: 0.00 0.00
477 fock: 0.01 0.01
478 accum: 0.00 0.00
479 ao_gmat: 0.01 0.01
480 start thread: 0.00 0.00
481 stop thread: 0.00 0.00
482 init pmax: 0.00 0.00
483 local data: 0.00 0.00
484 setup: 0.00 0.00
485 sum: 0.00 0.00
486 symm: 0.00 0.00
487 input: 0.14 0.14
488
489 End Time: Sat Apr 6 13:34:18 2002
490
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