source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/opt_beh2scf631gsd2hopt.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: 19.0 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@n68
7 Start Time: Sun Jan 9 18:53:05 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 4 coordinates.
19 Forming optimization coordinates:
20 SymmMolecularCoor::form_variable_coordinates()
21 expected 3 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): 3 0 0 0 0 2 1 1
33 Maximum orthogonalization residual = 1.78036
34 Minimum orthogonalization residual = 0.220063
35 docc = [ 2 0 0 0 0 1 0 0 ]
36 nbasis = 7
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 = 31983614 bytes
46 nuclear repulsion energy = 3.4600050896
47
48 565 integrals
49 iter 1 energy = -15.5444771441 delta = 4.81608e-01
50 565 integrals
51 iter 2 energy = -15.5609921596 delta = 5.17665e-02
52 565 integrals
53 iter 3 energy = -15.5612747550 delta = 8.23412e-03
54 565 integrals
55 iter 4 energy = -15.5612780248 delta = 1.04461e-03
56 565 integrals
57 iter 5 energy = -15.5612780338 delta = 5.77150e-05
58
59 HOMO is 1 B1u = -0.427823
60 LUMO is 1 B2u = 0.211050
61
62 total scf energy = -15.5612780338
63
64 Projecting the guess density.
65
66 The number of electrons in the guess density = 6
67 Using symmetric orthogonalization.
68 n(basis): 8 1 1 1 0 4 2 2
69 Maximum orthogonalization residual = 4.62633
70 Minimum orthogonalization residual = 0.0133051
71 The number of electrons in the projected density = 5.99822
72
73 docc = [ 2 0 0 0 0 1 0 0 ]
74 nbasis = 19
75
76 Molecular formula H2Be
77
78 MPQC options:
79 matrixkit = <ReplSCMatrixKit>
80 filename = opt_beh2scf631gsd2hopt
81 restart_file = opt_beh2scf631gsd2hopt.ckpt
82 restart = no
83 checkpoint = no
84 savestate = no
85 do_energy = yes
86 do_gradient = no
87 optimize = yes
88 write_pdb = no
89 print_mole = yes
90 print_timings = yes
91
92 SCF::compute: energy accuracy = 1.0000000e-06
93
94 integral intermediate storage = 118164 bytes
95 integral cache = 31878796 bytes
96 nuclear repulsion energy = 3.4600050896
97
98 19105 integrals
99 iter 1 energy = -15.7445144673 delta = 1.68234e-01
100 19107 integrals
101 iter 2 energy = -15.7647631210 delta = 3.61146e-02
102 19107 integrals
103 iter 3 energy = -15.7651810827 delta = 3.29478e-03
104 19106 integrals
105 iter 4 energy = -15.7651936699 delta = 5.28023e-04
106 19108 integrals
107 iter 5 energy = -15.7651942852 delta = 1.48934e-04
108 19106 integrals
109 iter 6 energy = -15.7651942946 delta = 2.27537e-05
110
111 HOMO is 1 B1u = -0.449262
112 LUMO is 1 B2u = 0.092230
113
114 total scf energy = -15.7651942946
115
116 SCF::compute: gradient accuracy = 1.0000000e-04
117
118 Total Gradient:
119 1 Be 0.0000000000 0.0000000000 -0.0000000000
120 2 H 0.0000000000 0.0000000000 -0.0117167592
121 3 H 0.0000000000 0.0000000000 0.0117167592
122
123 Max Gradient : 0.0117167592 0.0001000000 no
124 Max Displacement : 0.0209378485 0.0001000000 no
125 Gradient*Displace: 0.0004906475 0.0001000000 no
126
127 taking step of size 0.029611
128
129 CLHF: changing atomic coordinates:
130 Molecular formula: H2Be
131 molecule<Molecule>: (
132 symmetry = d2h
133 unit = "angstrom"
134 { n atoms geometry }={
135 1 Be [ 0.0000000000 0.0000000000 0.0000000000]
136 2 H [ 0.0000000000 0.0000000000 1.3110798331]
137 3 H [ 0.0000000000 0.0000000000 -1.3110798331]
138 }
139 )
140 Atomic Masses:
141 9.01218 1.00783 1.00783
142
143 SCF::compute: energy accuracy = 8.2849999e-07
144
145 integral intermediate storage = 118164 bytes
146 integral cache = 31878796 bytes
147 nuclear repulsion energy = 3.4307648573
148
149 Using symmetric orthogonalization.
150 n(basis): 8 1 1 1 0 4 2 2
151 Maximum orthogonalization residual = 4.60953
152 Minimum orthogonalization residual = 0.0133138
153 19098 integrals
154 iter 1 energy = -15.7655302250 delta = 1.60306e-01
155 19107 integrals
156 iter 2 energy = -15.7656001936 delta = 1.24376e-03
157 19105 integrals
158 iter 3 energy = -15.7656012429 delta = 1.54832e-04
159 19108 integrals
160 iter 4 energy = -15.7656012588 delta = 2.18538e-05
161 19097 integrals
162 iter 5 energy = -15.7656012591 delta = 3.44712e-06
163
164 HOMO is 1 B1u = -0.447715
165 LUMO is 1 B3u = 0.091826
166
167 total scf energy = -15.7656012591
168
169 SCF::compute: gradient accuracy = 8.2849999e-05
170
171 Total Gradient:
172 1 Be 0.0000000000 0.0000000000 -0.0000000000
173 2 H 0.0000000000 0.0000000000 -0.0077487954
174 3 H 0.0000000000 0.0000000000 0.0077487954
175
176 Max Gradient : 0.0077487954 0.0001000000 no
177 Max Displacement : 0.0408882521 0.0001000000 no
178 Gradient*Displace: 0.0006336694 0.0001000000 no
179
180 taking step of size 0.057825
181
182 CLHF: changing atomic coordinates:
183 Molecular formula: H2Be
184 molecule<Molecule>: (
185 symmetry = d2h
186 unit = "angstrom"
187 { n atoms geometry }={
188 1 Be [ 0.0000000000 0.0000000000 0.0000000000]
189 2 H [ 0.0000000000 0.0000000000 1.3327169659]
190 3 H [ 0.0000000000 0.0000000000 -1.3327169659]
191 }
192 )
193 Atomic Masses:
194 9.01218 1.00783 1.00783
195
196 SCF::compute: energy accuracy = 5.4792258e-07
197
198 integral intermediate storage = 118164 bytes
199 integral cache = 31878796 bytes
200 nuclear repulsion energy = 3.3750651727
201
202 Using symmetric orthogonalization.
203 n(basis): 8 1 1 1 0 4 2 2
204 Maximum orthogonalization residual = 4.57699
205 Minimum orthogonalization residual = 0.0133323
206 19098 integrals
207 iter 1 energy = -15.7656762529 delta = 1.60261e-01
208 19107 integrals
209 iter 2 energy = -15.7659295663 delta = 2.34145e-03
210 19105 integrals
211 iter 3 energy = -15.7659334785 delta = 2.91117e-04
212 19108 integrals
213 iter 4 energy = -15.7659335360 delta = 4.17571e-05
214 19097 integrals
215 iter 5 energy = -15.7659335370 delta = 6.31023e-06
216
217 HOMO is 1 B1u = -0.444731
218 LUMO is 1 B3u = 0.091025
219
220 total scf energy = -15.7659335370
221
222 SCF::compute: gradient accuracy = 5.4792258e-05
223
224 Total Gradient:
225 1 Be 0.0000000000 0.0000000000 -0.0000000000
226 2 H 0.0000000000 0.0000000000 -0.0004808079
227 3 H 0.0000000000 0.0000000000 0.0004808079
228 NOTICE: function()->actual_gradient_accuracy() > accuracy_:
229 function()->actual_gradient_accuracy() = 4.32292430e-05
230 accuracy_ = 3.39982497e-05
231
232 SCF::compute: energy accuracy = 3.3998250e-07
233
234 integral intermediate storage = 118164 bytes
235 integral cache = 31878796 bytes
236 nuclear repulsion energy = 3.3750651727
237
238 19098 integrals
239 iter 1 energy = -15.7659330035 delta = 1.60194e-01
240 19108 integrals
241 iter 2 energy = -15.7659335370 delta = 2.01880e-06
242 19105 integrals
243 iter 3 energy = -15.7659335370 delta = 9.29318e-07
244 19105 integrals
245 iter 4 energy = -15.7659335370 delta = 4.07092e-07
246 19105 integrals
247 iter 5 energy = -15.7659335370 delta = 3.64439e-07
248
249 HOMO is 1 B1u = -0.444731
250 LUMO is 1 B3u = 0.091025
251
252 total scf energy = -15.7659335370
253
254 SCF::compute: gradient accuracy = 3.3998250e-05
255
256 Total Gradient:
257 1 Be 0.0000000000 0.0000000000 -0.0000000000
258 2 H 0.0000000000 0.0000000000 -0.0004808111
259 3 H 0.0000000000 0.0000000000 0.0004808111
260
261 Max Gradient : 0.0004808111 0.0001000000 no
262 Max Displacement : 0.0027049490 0.0001000000 no
263 Gradient*Displace: 0.0000026011 0.0001000000 yes
264
265 taking step of size 0.003825
266
267 CLHF: changing atomic coordinates:
268 Molecular formula: H2Be
269 molecule<Molecule>: (
270 symmetry = d2h
271 unit = "angstrom"
272 { n atoms geometry }={
273 1 Be [ 0.0000000000 0.0000000000 0.0000000000]
274 2 H [ 0.0000000000 0.0000000000 1.3341483633]
275 3 H [ 0.0000000000 0.0000000000 -1.3341483633]
276 }
277 )
278 Atomic Masses:
279 9.01218 1.00783 1.00783
280
281 SCF::compute: energy accuracy = 3.3998482e-08
282
283 integral intermediate storage = 118164 bytes
284 integral cache = 31878796 bytes
285 nuclear repulsion energy = 3.3714440913
286
287 Using symmetric orthogonalization.
288 n(basis): 8 1 1 1 0 4 2 2
289 Maximum orthogonalization residual = 4.57485
290 Minimum orthogonalization residual = 0.0133336
291 19098 integrals
292 iter 1 energy = -15.7659332800 delta = 1.60193e-01
293 19108 integrals
294 iter 2 energy = -15.7659348772 delta = 1.52789e-04
295 19105 integrals
296 iter 3 energy = -15.7659348942 delta = 1.96474e-05
297 19108 integrals
298 iter 4 energy = -15.7659348945 delta = 2.70677e-06
299 19098 integrals
300 iter 5 energy = -15.7659348945 delta = 5.24751e-07
301
302 HOMO is 1 B1u = -0.444535
303 LUMO is 1 B2u = 0.090972
304
305 total scf energy = -15.7659348945
306
307 SCF::compute: gradient accuracy = 3.3998482e-06
308
309 Total Gradient:
310 1 Be 0.0000000000 0.0000000000 0.0000000000
311 2 H 0.0000000000 0.0000000000 -0.0000214854
312 3 H 0.0000000000 0.0000000000 0.0000214854
313 NOTICE: function()->actual_gradient_accuracy() > accuracy_:
314 function()->actual_gradient_accuracy() = 2.96386637e-06
315 accuracy_ = 1.51924408e-06
316
317 SCF::compute: energy accuracy = 1.5192441e-08
318
319 integral intermediate storage = 118164 bytes
320 integral cache = 31878796 bytes
321 nuclear repulsion energy = 3.3714440913
322
323 19098 integrals
324 iter 1 energy = -15.7659343720 delta = 1.60190e-01
325 19108 integrals
326 iter 2 energy = -15.7659348945 delta = 1.98095e-06
327 19105 integrals
328 iter 3 energy = -15.7659348945 delta = 9.11305e-07
329 19105 integrals
330 iter 4 energy = -15.7659348945 delta = 4.03753e-07
331 19104 integrals
332 iter 5 energy = -15.7659348945 delta = 2.02268e-07
333 19105 integrals
334 iter 6 energy = -15.7659348945 delta = 4.70148e-07
335
336 HOMO is 1 B1u = -0.444535
337 LUMO is 1 B2u = 0.090972
338
339 total scf energy = -15.7659348945
340
341 SCF::compute: gradient accuracy = 1.5192441e-06
342
343 Total Gradient:
344 1 Be 0.0000000000 0.0000000000 -0.0000000000
345 2 H 0.0000000000 0.0000000000 -0.0000214852
346 3 H 0.0000000000 0.0000000000 0.0000214852
347
348 Max Gradient : 0.0000214852 0.0001000000 yes
349 Max Displacement : 0.0001265252 0.0001000000 no
350 Gradient*Displace: 0.0000000054 0.0001000000 yes
351
352 taking step of size 0.000179
353
354 CLHF: changing atomic coordinates:
355 Molecular formula: H2Be
356 molecule<Molecule>: (
357 symmetry = d2h
358 unit = "angstrom"
359 { n atoms geometry }={
360 1 Be [ 0.0000000000 0.0000000000 0.0000000000]
361 2 H [ 0.0000000000 0.0000000000 1.3342153176]
362 3 H [ 0.0000000000 0.0000000000 -1.3342153176]
363 }
364 )
365 Atomic Masses:
366 9.01218 1.00783 1.00783
367
368 SCF::compute: energy accuracy = 1.5192311e-09
369
370 integral intermediate storage = 118164 bytes
371 integral cache = 31878796 bytes
372 nuclear repulsion energy = 3.3712749038
373
374 Using symmetric orthogonalization.
375 n(basis): 8 1 1 1 0 4 2 2
376 Maximum orthogonalization residual = 4.57475
377 Minimum orthogonalization residual = 0.0133336
378 19098 integrals
379 iter 1 energy = -15.7659343730 delta = 1.60190e-01
380 19108 integrals
381 iter 2 energy = -15.7659348972 delta = 7.16286e-06
382 19105 integrals
383 iter 3 energy = -15.7659348972 delta = 1.51627e-06
384 19104 integrals
385 iter 4 energy = -15.7659348972 delta = 1.02358e-06
386 19108 integrals
387 iter 5 energy = -15.7659348973 delta = 5.16197e-08
388 19108 integrals
389 iter 6 energy = -15.7659348973 delta = 4.43871e-09
390
391 HOMO is 1 B1u = -0.444526
392 LUMO is 1 B3u = 0.090969
393
394 total scf energy = -15.7659348973
395
396 SCF::compute: gradient accuracy = 1.5192311e-07
397
398 Total Gradient:
399 1 Be 0.0000000000 0.0000000000 -0.0000000000
400 2 H 0.0000000000 0.0000000000 -0.0000000636
401 3 H 0.0000000000 0.0000000000 0.0000000636
402 NOTICE: function()->actual_gradient_accuracy() > accuracy_:
403 function()->actual_gradient_accuracy() = 1.84453605e-08
404 accuracy_ = 4.49614383e-09
405
406 SCF::compute: energy accuracy = 4.4961438e-11
407
408 integral intermediate storage = 118164 bytes
409 integral cache = 31878796 bytes
410 nuclear repulsion energy = 3.3712749038
411
412 19098 integrals
413 iter 1 energy = -15.7659343753 delta = 1.60189e-01
414 19108 integrals
415 iter 2 energy = -15.7659348972 delta = 1.97993e-06
416 19105 integrals
417 iter 3 energy = -15.7659348972 delta = 9.10396e-07
418 19105 integrals
419 iter 4 energy = -15.7659348972 delta = 4.04324e-07
420 19108 integrals
421 iter 5 energy = -15.7659348973 delta = 1.72898e-07
422 19106 integrals
423 iter 6 energy = -15.7659348973 delta = 4.97696e-07
424 19108 integrals
425 iter 7 energy = -15.7659348973 delta = 1.72490e-10
426 19106 integrals
427 iter 8 energy = -15.7659348973 delta = 4.50489e-11
428
429 HOMO is 1 B1u = -0.444526
430 LUMO is 1 B3u = 0.090969
431
432 total scf energy = -15.7659348973
433
434 SCF::compute: gradient accuracy = 4.4961438e-09
435
436 Total Gradient:
437 1 Be 0.0000000000 0.0000000000 -0.0000000000
438 2 H 0.0000000000 0.0000000000 -0.0000000636
439 3 H 0.0000000000 0.0000000000 0.0000000636
440
441 Max Gradient : 0.0000000636 0.0001000000 yes
442 Max Displacement : 0.0000003756 0.0001000000 yes
443 Gradient*Displace: 0.0000000000 0.0001000000 yes
444
445 All convergence criteria have been met.
446 The optimization has converged.
447
448 Value of the MolecularEnergy: -15.7659348973
449
450 Function Parameters:
451 value_accuracy = 2.042018e-12 (4.496144e-11) (computed)
452 gradient_accuracy = 2.042018e-10 (4.496144e-09) (computed)
453 hessian_accuracy = 0.000000e+00 (1.000000e-04)
454
455 Molecular Coordinates:
456 IntMolecularCoor Parameters:
457 update_bmat = no
458 scale_bonds = 1
459 scale_bends = 1
460 scale_tors = 1
461 scale_outs = 1
462 symmetry_tolerance = 1.000000e-05
463 simple_tolerance = 1.000000e-03
464 coordinate_tolerance = 1.000000e-07
465 have_fixed_values = 0
466 max_update_steps = 100
467 max_update_disp = 0.500000
468 have_fixed_values = 0
469
470 Molecular formula: H2Be
471 molecule<Molecule>: (
472 symmetry = d2h
473 unit = "angstrom"
474 { n atoms geometry }={
475 1 Be [ 0.0000000000 0.0000000000 0.0000000000]
476 2 H [ 0.0000000000 0.0000000000 1.3342153176]
477 3 H [ 0.0000000000 0.0000000000 -1.3342153176]
478 }
479 )
480 Atomic Masses:
481 9.01218 1.00783 1.00783
482
483 Bonds:
484 STRE s1 1.33421 1 2 Be-H
485 STRE s2 1.33421 1 3 Be-H
486 Bends:
487 LINIP b1 0.00000 2 1 3 H-Be-H
488 LINOP b2 0.00000 2 1 3 H-Be-H
489
490 SymmMolecularCoor Parameters:
491 change_coordinates = no
492 transform_hessian = yes
493 max_kappa2 = 10.000000
494
495 GaussianBasisSet:
496 nbasis = 19
497 nshell = 8
498 nprim = 19
499 name = "6-31G*"
500 Natural Population Analysis:
501 n atom charge ne(S) ne(P) ne(D)
502 1 Be 1.167028 2.695851 0.132702 0.004420
503 2 H -0.583514 1.583514
504 3 H -0.583514 1.583514
505
506 SCF Parameters:
507 maxiter = 40
508 density_reset_frequency = 10
509 level_shift = 0.000000
510
511 CLSCF Parameters:
512 charge = 0
513 ndocc = 3
514 docc = [ 2 0 0 0 0 1 0 0 ]
515
516 The following keywords in "opt_beh2scf631gsd2hopt.in" were ignored:
517 mpqc:mole:guess_wavefunction:multiplicity
518 mpqc:mole:multiplicity
519
520 CPU Wall
521mpqc: 0.99 0.99
522 NAO: 0.01 0.01
523 calc: 0.87 0.87
524 compute gradient: 0.30 0.30
525 nuc rep: 0.00 0.00
526 one electron gradient: 0.06 0.06
527 overlap gradient: 0.03 0.04
528 two electron gradient: 0.21 0.20
529 contribution: 0.11 0.10
530 start thread: 0.11 0.10
531 stop thread: 0.00 0.00
532 setup: 0.10 0.10
533 vector: 0.57 0.57
534 density: 0.01 0.02
535 evals: 0.03 0.03
536 extrap: 0.05 0.06
537 fock: 0.39 0.38
538 accum: 0.00 0.00
539 ao_gmat: 0.13 0.11
540 start thread: 0.13 0.11
541 stop thread: 0.00 0.00
542 init pmax: 0.00 0.00
543 local data: 0.00 0.01
544 setup: 0.11 0.12
545 sum: 0.00 0.00
546 symm: 0.13 0.13
547 input: 0.11 0.10
548 vector: 0.02 0.02
549 density: 0.00 0.00
550 evals: 0.00 0.00
551 extrap: 0.01 0.00
552 fock: 0.01 0.01
553 accum: 0.00 0.00
554 ao_gmat: 0.00 0.00
555 start thread: 0.00 0.00
556 stop thread: 0.00 0.00
557 init pmax: 0.00 0.00
558 local data: 0.00 0.00
559 setup: 0.01 0.01
560 sum: 0.00 0.00
561 symm: 0.00 0.01
562
563 End Time: Sun Jan 9 18:53:06 2005
564
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