source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/opt_hfscf631gsc2vopt.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: 17.8 KB
RevLine 
[0b990d]1
2 MPQC: Massively Parallel Quantum Chemistry
3 Version 2.3.0-alpha
4
5 Machine: i686-pc-linux-gnu
6 User: cljanss@n68
7 Start Time: Sun Jan 9 18:53:07 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): 4 0 1 1
33 Maximum orthogonalization residual = 1.5583
34 Minimum orthogonalization residual = 0.46927
35 docc = [ 3 0 1 1 ]
36 nbasis = 6
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 = 12398 bytes
45 integral cache = 31987266 bytes
46 nuclear repulsion energy = 4.7625952410
47
48 510 integrals
49 iter 1 energy = -98.3085820448 delta = 9.40176e-01
50 510 integrals
51 iter 2 energy = -98.5527588605 delta = 2.16372e-01
52 510 integrals
53 iter 3 energy = -98.5702034832 delta = 6.76557e-02
54 510 integrals
55 iter 4 energy = -98.5704880239 delta = 7.76117e-03
56 510 integrals
57 iter 5 energy = -98.5704897454 delta = 4.86598e-04
58 510 integrals
59 iter 6 energy = -98.5704897463 delta = 1.64698e-05
60
61 HOMO is 1 B1 = -0.462377
62 LUMO is 4 A1 = 0.546982
63
64 total scf energy = -98.5704897463
65
66 Projecting the guess density.
67
68 The number of electrons in the guess density = 10
69 Using symmetric orthogonalization.
70 n(basis): 10 1 3 3
71 Maximum orthogonalization residual = 3.83802
72 Minimum orthogonalization residual = 0.0132853
73 The number of electrons in the projected density = 9.9382
74
75 docc = [ 3 0 1 1 ]
76 nbasis = 17
77
78 Molecular formula HF
79
80 MPQC options:
81 matrixkit = <ReplSCMatrixKit>
82 filename = opt_hfscf631gsc2vopt
83 restart_file = opt_hfscf631gsc2vopt.ckpt
84 restart = no
85 checkpoint = no
86 savestate = no
87 do_energy = yes
88 do_gradient = no
89 optimize = yes
90 write_pdb = no
91 print_mole = yes
92 print_timings = yes
93
94 SCF::compute: energy accuracy = 1.0000000e-06
95
96 integral intermediate storage = 110517 bytes
97 integral cache = 31887035 bytes
98 nuclear repulsion energy = 4.7625952410
99
100 17913 integrals
101 iter 1 energy = -99.7951157026 delta = 2.51002e-01
102 17913 integrals
103 iter 2 energy = -99.9614795116 delta = 8.09973e-02
104 17913 integrals
105 iter 3 energy = -99.9880533036 delta = 2.08726e-02
106 17913 integrals
107 iter 4 energy = -99.9945770793 delta = 9.46445e-03
108 17913 integrals
109 iter 5 energy = -99.9949151144 delta = 2.19066e-03
110 17913 integrals
111 iter 6 energy = -99.9949429014 delta = 8.20223e-04
112 17913 integrals
113 iter 7 energy = -99.9949429592 delta = 3.52850e-05
114 17913 integrals
115 iter 8 energy = -99.9949429606 delta = 5.29558e-06
116
117 HOMO is 1 B1 = -0.620645
118 LUMO is 4 A1 = 0.192104
119
120 total scf energy = -99.9949429606
121
122 SCF::compute: gradient accuracy = 1.0000000e-04
123
124 Total Gradient:
125 1 H 0.0000000000 0.0000000000 0.0855138021
126 2 F 0.0000000000 0.0000000000 -0.0855138021
127
128 Max Gradient : 0.0855138021 0.0001000000 no
129 Max Displacement : 0.1480162046 0.0001000000 no
130 Gradient*Displace: 0.0253148569 0.0001000000 no
131
132 taking step of size 0.296032
133
134 CLHF: changing atomic coordinates:
135 Molecular formula: HF
136 molecule<Molecule>: (
137 symmetry = c2v
138 unit = "angstrom"
139 { n atoms geometry }={
140 1 H [ -0.0000000000 0.0000000000 0.4216731921]
141 2 F [ 0.0000000000 0.0000000000 -0.4216731921]
142 }
143 )
144 Atomic Masses:
145 1.00783 18.99840
146
147 SCF::compute: energy accuracy = 4.2756901e-06
148
149 integral intermediate storage = 110517 bytes
150 integral cache = 31887035 bytes
151 nuclear repulsion energy = 5.6472587429
152
153 Using symmetric orthogonalization.
154 n(basis): 10 1 3 3
155 Maximum orthogonalization residual = 4.04228
156 Minimum orthogonalization residual = 0.0111862
157 17913 integrals
158 iter 1 energy = -99.9620365072 delta = 2.47770e-01
159 17913 integrals
160 iter 2 energy = -99.9945436253 delta = 2.58972e-02
161 17913 integrals
162 iter 3 energy = -99.9960420951 delta = 5.10590e-03
163 17913 integrals
164 iter 4 energy = -99.9962574317 delta = 1.67775e-03
165 17913 integrals
166 iter 5 energy = -99.9962865634 delta = 6.11629e-04
167 17913 integrals
168 iter 6 energy = -99.9962889952 delta = 2.41821e-04
169 17913 integrals
170 iter 7 energy = -99.9962890023 delta = 1.06372e-05
171
172 HOMO is 1 B2 = -0.636693
173 LUMO is 4 A1 = 0.236106
174
175 total scf energy = -99.9962890023
176
177 SCF::compute: gradient accuracy = 4.2756901e-04
178
179 Total Gradient:
180 1 H -0.0000000000 0.0000000000 -0.1124355244
181 2 F 0.0000000000 -0.0000000000 0.1124355244
182 NOTICE: maxabs_gradient increased from 8.5514e-02 to 1.1244e-01
183
184 Max Gradient : 0.1124355244 0.0001000000 no
185 Max Displacement : 0.0840734337 0.0001000000 no
186 Gradient*Displace: 0.0189056812 0.0001000000 no
187
188 taking step of size 0.168147
189
190 CLHF: changing atomic coordinates:
191 Molecular formula: HF
192 molecule<Molecule>: (
193 symmetry = c2v
194 unit = "angstrom"
195 { n atoms geometry }={
196 1 H [ -0.0000000000 0.0000000000 0.4661629404]
197 2 F [ 0.0000000000 0.0000000000 -0.4661629404]
198 }
199 )
200 Atomic Masses:
201 1.00783 18.99840
202
203 SCF::compute: energy accuracy = 5.6217762e-06
204
205 integral intermediate storage = 110517 bytes
206 integral cache = 31887035 bytes
207 nuclear repulsion energy = 5.1082945769
208
209 Using symmetric orthogonalization.
210 n(basis): 10 1 3 3
211 Maximum orthogonalization residual = 3.92454
212 Minimum orthogonalization residual = 0.0124068
213 17913 integrals
214 iter 1 energy = -99.9905785603 delta = 2.43586e-01
215 17913 integrals
216 iter 2 energy = -100.0018045546 delta = 1.33002e-02
217 17913 integrals
218 iter 3 energy = -100.0022960191 delta = 2.74379e-03
219 17913 integrals
220 iter 4 energy = -100.0023612131 delta = 9.13221e-04
221 17913 integrals
222 iter 5 energy = -100.0023719344 delta = 3.60510e-04
223 17913 integrals
224 iter 6 energy = -100.0023730561 delta = 1.63784e-04
225 17913 integrals
226 iter 7 energy = -100.0023730596 delta = 7.79740e-06
227
228 HOMO is 1 B1 = -0.626975
229 LUMO is 4 A1 = 0.212744
230
231 total scf energy = -100.0023730596
232
233 SCF::compute: gradient accuracy = 5.6217762e-04
234
235 Total Gradient:
236 1 H -0.0000000000 0.0000000000 0.0257819270
237 2 F 0.0000000000 -0.0000000000 -0.0257819270
238
239 Max Gradient : 0.0257819270 0.0001000000 no
240 Max Displacement : 0.0156823549 0.0001000000 no
241 Gradient*Displace: 0.0008086427 0.0001000000 no
242
243 taking step of size 0.031365
244
245 CLHF: changing atomic coordinates:
246 Molecular formula: HF
247 molecule<Molecule>: (
248 symmetry = c2v
249 unit = "angstrom"
250 { n atoms geometry }={
251 1 H [ 0.0000000000 -0.0000000000 0.4578641950]
252 2 F [ 0.0000000000 0.0000000000 -0.4578641950]
253 }
254 )
255 Atomic Masses:
256 1.00783 18.99840
257
258 SCF::compute: energy accuracy = 1.2890964e-06
259
260 integral intermediate storage = 110517 bytes
261 integral cache = 31887035 bytes
262 nuclear repulsion energy = 5.2008819354
263
264 Using symmetric orthogonalization.
265 n(basis): 10 1 3 3
266 Maximum orthogonalization residual = 3.94625
267 Minimum orthogonalization residual = 0.0121843
268 17913 integrals
269 iter 1 energy = -100.0025186146 delta = 2.44055e-01
270 17913 integrals
271 iter 2 energy = -100.0028608027 delta = 2.41001e-03
272 17913 integrals
273 iter 3 energy = -100.0028767153 delta = 4.99815e-04
274 17913 integrals
275 iter 4 energy = -100.0028788730 delta = 1.65569e-04
276 17913 integrals
277 iter 5 energy = -100.0028792121 delta = 6.52310e-05
278 17913 integrals
279 iter 6 energy = -100.0028792446 delta = 2.79224e-05
280 17913 integrals
281 iter 7 energy = -100.0028792447 delta = 1.34899e-06
282
283 HOMO is 1 B1 = -0.628666
284 LUMO is 4 A1 = 0.217455
285
286 total scf energy = -100.0028792447
287
288 SCF::compute: gradient accuracy = 1.2890964e-04
289
290 Total Gradient:
291 1 H 0.0000000000 -0.0000000000 0.0061083628
292 2 F -0.0000000000 0.0000000000 -0.0061083628
293
294 Max Gradient : 0.0061083628 0.0001000000 no
295 Max Displacement : 0.0048691489 0.0001000000 no
296 Gradient*Displace: 0.0000594851 0.0001000000 yes
297
298 taking step of size 0.009738
299
300 CLHF: changing atomic coordinates:
301 Molecular formula: HF
302 molecule<Molecule>: (
303 symmetry = c2v
304 unit = "angstrom"
305 { n atoms geometry }={
306 1 H [ -0.0000000000 0.0000000000 0.4552875521]
307 2 F [ 0.0000000000 0.0000000000 -0.4552875521]
308 }
309 )
310 Atomic Masses:
311 1.00783 18.99840
312
313 SCF::compute: energy accuracy = 3.0541814e-07
314
315 integral intermediate storage = 110517 bytes
316 integral cache = 31887035 bytes
317 nuclear repulsion energy = 5.2303156749
318
319 Using symmetric orthogonalization.
320 n(basis): 10 1 3 3
321 Maximum orthogonalization residual = 3.95301
322 Minimum orthogonalization residual = 0.0121147
323 17913 integrals
324 iter 1 energy = -100.0028704593 delta = 2.43950e-01
325 17913 integrals
326 iter 2 energy = -100.0029049825 delta = 7.64225e-04
327 17913 integrals
328 iter 3 energy = -100.0029065613 delta = 1.57933e-04
329 17913 integrals
330 iter 4 energy = -100.0029067756 delta = 5.23021e-05
331 17913 integrals
332 iter 5 energy = -100.0029068091 delta = 2.04197e-05
333 17913 integrals
334 iter 6 energy = -100.0029068123 delta = 8.79082e-06
335 17913 integrals
336 iter 7 energy = -100.0029068123 delta = 4.17914e-07
337
338 HOMO is 1 B2 = -0.629202
339 LUMO is 4 A1 = 0.218887
340
341 total scf energy = -100.0029068123
342
343 SCF::compute: gradient accuracy = 3.0541814e-05
344
345 Total Gradient:
346 1 H -0.0000000000 0.0000000000 -0.0004867119
347 2 F 0.0000000000 -0.0000000000 0.0004867119
348
349 Max Gradient : 0.0004867119 0.0001000000 no
350 Max Displacement : 0.0003593398 0.0001000000 no
351 Gradient*Displace: 0.0000003498 0.0001000000 yes
352
353 taking step of size 0.000719
354
355 CLHF: changing atomic coordinates:
356 Molecular formula: HF
357 molecule<Molecule>: (
358 symmetry = c2v
359 unit = "angstrom"
360 { n atoms geometry }={
361 1 H [ -0.0000000000 0.0000000000 0.4554777066]
362 2 F [ 0.0000000000 0.0000000000 -0.4554777066]
363 }
364 )
365 Atomic Masses:
366 1.00783 18.99840
367
368 SCF::compute: energy accuracy = 2.4335596e-08
369
370 integral intermediate storage = 110517 bytes
371 integral cache = 31887035 bytes
372 nuclear repulsion energy = 5.2281321042
373
374 Using symmetric orthogonalization.
375 n(basis): 10 1 3 3
376 Maximum orthogonalization residual = 3.95251
377 Minimum orthogonalization residual = 0.0121198
378 17913 integrals
379 iter 1 energy = -100.0029067844 delta = 2.43895e-01
380 17913 integrals
381 iter 2 energy = -100.0029069742 delta = 5.65426e-05
382 17913 integrals
383 iter 3 energy = -100.0029069828 delta = 1.16825e-05
384 17913 integrals
385 iter 4 energy = -100.0029069840 delta = 3.86959e-06
386 17913 integrals
387 iter 5 energy = -100.0029069842 delta = 1.50976e-06
388 17913 integrals
389 iter 6 energy = -100.0029069842 delta = 6.51932e-07
390 17913 integrals
391 iter 7 energy = -100.0029069842 delta = 3.09423e-08
392
393 HOMO is 1 B1 = -0.629163
394 LUMO is 4 A1 = 0.218782
395
396 total scf energy = -100.0029069842
397
398 SCF::compute: gradient accuracy = 2.4335596e-06
399
400 Total Gradient:
401 1 H -0.0000000000 0.0000000000 0.0000082485
402 2 F 0.0000000000 -0.0000000000 -0.0000082485
403 NOTICE: function()->actual_gradient_accuracy() > accuracy_:
404 function()->actual_gradient_accuracy() = 4.85706101e-07
405 accuracy_ = 4.12423416e-07
406
407 SCF::compute: energy accuracy = 4.1242342e-09
408
409 integral intermediate storage = 110517 bytes
410 integral cache = 31887035 bytes
411 nuclear repulsion energy = 5.2281321042
412
413 17913 integrals
414 iter 1 energy = -100.0029069842 delta = 2.43899e-01
415 17913 integrals
416 iter 2 energy = -100.0029069842 delta = 2.29822e-10
417
418 HOMO is 1 B2 = -0.629163
419 LUMO is 4 A1 = 0.218782
420
421 total scf energy = -100.0029069842
422
423 SCF::compute: gradient accuracy = 4.1242342e-07
424
425 Total Gradient:
426 1 H -0.0000000000 0.0000000000 0.0000082492
427 2 F 0.0000000000 -0.0000000000 -0.0000082492
428
429 Max Gradient : 0.0000082492 0.0001000000 yes
430 Max Displacement : 0.0000059889 0.0001000000 yes
431 Gradient*Displace: 0.0000000001 0.0001000000 yes
432
433 All convergence criteria have been met.
434 The optimization has converged.
435
436 Value of the MolecularEnergy: -100.0029069842
437
438 Function Parameters:
439 value_accuracy = 1.078670e-10 (4.124234e-09) (computed)
440 gradient_accuracy = 1.078670e-08 (4.124234e-07) (computed)
441 hessian_accuracy = 0.000000e+00 (1.000000e-04)
442
443 Molecular Coordinates:
444 IntMolecularCoor Parameters:
445 update_bmat = no
446 scale_bonds = 1
447 scale_bends = 1
448 scale_tors = 1
449 scale_outs = 1
450 symmetry_tolerance = 1.000000e-05
451 simple_tolerance = 1.000000e-03
452 coordinate_tolerance = 1.000000e-07
453 have_fixed_values = 0
454 max_update_steps = 100
455 max_update_disp = 0.500000
456 have_fixed_values = 0
457
458 Molecular formula: HF
459 molecule<Molecule>: (
460 symmetry = c2v
461 unit = "angstrom"
462 { n atoms geometry }={
463 1 H [ -0.0000000000 0.0000000000 0.4554777066]
464 2 F [ 0.0000000000 0.0000000000 -0.4554777066]
465 }
466 )
467 Atomic Masses:
468 1.00783 18.99840
469
470 Bonds:
471 STRE s1 0.91096 1 2 H-F
472
473 SymmMolecularCoor Parameters:
474 change_coordinates = no
475 transform_hessian = yes
476 max_kappa2 = 10.000000
477
478 GaussianBasisSet:
479 nbasis = 17
480 nshell = 6
481 nprim = 15
482 name = "6-31G*"
483 Natural Population Analysis:
484 n atom charge ne(S) ne(P) ne(D)
485 1 H 0.555518 0.444482
486 2 F -0.555518 3.908708 5.639281 0.007529
487
488 SCF Parameters:
489 maxiter = 40
490 density_reset_frequency = 10
491 level_shift = 0.000000
492
493 CLSCF Parameters:
494 charge = 0
495 ndocc = 5
496 docc = [ 3 0 1 1 ]
497
498 The following keywords in "opt_hfscf631gsc2vopt.in" were ignored:
499 mpqc:mole:guess_wavefunction:multiplicity
500 mpqc:mole:multiplicity
501
502 CPU Wall
503mpqc: 0.58 0.58
504 NAO: 0.01 0.01
505 calc: 0.49 0.49
506 compute gradient: 0.17 0.17
507 nuc rep: 0.00 0.00
508 one electron gradient: 0.03 0.02
509 overlap gradient: 0.00 0.02
510 two electron gradient: 0.14 0.13
511 contribution: 0.07 0.05
512 start thread: 0.07 0.05
513 stop thread: 0.00 0.00
514 setup: 0.07 0.08
515 vector: 0.32 0.31
516 density: 0.00 0.01
517 evals: 0.00 0.02
518 extrap: 0.03 0.04
519 fock: 0.22 0.19
520 accum: 0.00 0.00
521 ao_gmat: 0.08 0.08
522 start thread: 0.08 0.08
523 stop thread: 0.00 0.00
524 init pmax: 0.00 0.00
525 local data: 0.00 0.00
526 setup: 0.02 0.04
527 sum: 0.00 0.00
528 symm: 0.12 0.05
529 input: 0.08 0.08
530 vector: 0.02 0.02
531 density: 0.01 0.00
532 evals: 0.00 0.00
533 extrap: 0.00 0.00
534 fock: 0.01 0.01
535 accum: 0.00 0.00
536 ao_gmat: 0.00 0.00
537 start thread: 0.00 0.00
538 stop thread: 0.00 0.00
539 init pmax: 0.00 0.00
540 local data: 0.01 0.00
541 setup: 0.00 0.00
542 sum: 0.00 0.00
543 symm: 0.00 0.00
544
545 End Time: Sun Jan 9 18:53:07 2005
546
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