source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/h2ofrq_scf6311gssc2vfrq.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: 19.9 KB
Line 
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 13:35:33 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 = h2ofrq_scf6311gssc2vfrq
39 restart_file = h2ofrq_scf6311gssc2vfrq.ckpt
40 restart = no
41 checkpoint = no
42 savestate = no
43 do_energy = yes
44 do_gradient = no
45 optimize = no
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 Value of the MolecularEnergy: -76.0456769889
124
125 The external rank is 6
126 Computing molecular hessian from 6 displacements:
127 Starting at displacement: 0
128 Hessian options:
129 displacement: 0.01 bohr
130 gradient_accuracy: 1e-05 au
131 eliminate_cubic_terms: yes
132 only_totally_symmetric: no
133
134 Beginning displacement 0:
135 Molecule: setting point group to c1
136 Displacement is A1 in c2v. Using point group c1 for displaced molecule.
137
138 SCF::compute: energy accuracy = 1.0000000e-07
139
140 integral intermediate storage = 260598 bytes
141 integral cache = 31731962 bytes
142 nuclear repulsion energy = 9.1571164588
143
144 Using symmetric orthogonalization.
145 n(SO): 30
146 Maximum orthogonalization residual = 4.46641
147 Minimum orthogonalization residual = 0.0188915
148 127284 integrals
149 iter 1 energy = -76.0456771429 delta = 8.83363e-02
150 127292 integrals
151 iter 2 energy = -76.0456769891 delta = 1.23427e-07
152
153 HOMO is 5 A = -0.497601
154 LUMO is 6 A = 0.150997
155
156 total scf energy = -76.0456769891
157
158 SCF::compute: gradient accuracy = 1.0000000e-05
159
160 Total Gradient:
161 1 O -0.0000000000 -0.0000000000 0.0142374752
162 2 H 0.0231236234 0.0000000000 -0.0071187376
163 3 H -0.0231236234 0.0000000000 -0.0071187376
164
165 Beginning displacement 1:
166 Molecule: setting point group to c1
167 Displacement is A1 in c2v. Using point group c1 for displaced molecule.
168
169 SCF::compute: energy accuracy = 1.0000000e-07
170
171 integral intermediate storage = 260598 bytes
172 integral cache = 31731962 bytes
173 nuclear repulsion energy = 9.1315880753
174
175 Using symmetric orthogonalization.
176 n(SO): 30
177 Maximum orthogonalization residual = 4.4655
178 Minimum orthogonalization residual = 0.018966
179 127284 integrals
180 iter 1 energy = -76.0453918693 delta = 8.78600e-02
181 127292 integrals
182 iter 2 energy = -76.0455638311 delta = 1.59498e-03
183 127289 integrals
184 iter 3 energy = -76.0455680474 delta = 2.63675e-04
185 127292 integrals
186 iter 4 energy = -76.0455683139 delta = 4.34224e-05
187 127291 integrals
188 iter 5 energy = -76.0455683517 delta = 1.37402e-05
189 127291 integrals
190 iter 6 energy = -76.0455683612 delta = 7.66141e-06
191 127292 integrals
192 iter 7 energy = -76.0455683616 delta = 1.46595e-06
193 127292 integrals
194 iter 8 energy = -76.0455683616 delta = 2.82450e-07
195
196 HOMO is 5 A = -0.497655
197 LUMO is 6 A = 0.150478
198
199 total scf energy = -76.0455683616
200
201 SCF::compute: gradient accuracy = 1.0000000e-05
202
203 Total Gradient:
204 1 O -0.0000000000 0.0000000000 0.0190185049
205 2 H 0.0246707370 -0.0000000000 -0.0095092524
206 3 H -0.0246707370 -0.0000000000 -0.0095092524
207
208 Beginning displacement 2:
209 Molecule: setting point group to c1
210 Displacement is A1 in c2v. Using point group c1 for displaced molecule.
211
212 SCF::compute: energy accuracy = 1.0000000e-07
213
214 integral intermediate storage = 260598 bytes
215 integral cache = 31731962 bytes
216 nuclear repulsion energy = 9.1948760979
217
218 Using symmetric orthogonalization.
219 n(SO): 30
220 Maximum orthogonalization residual = 4.47756
221 Minimum orthogonalization residual = 0.0185928
222 127284 integrals
223 iter 1 energy = -76.0455178037 delta = 8.93940e-02
224 127292 integrals
225 iter 2 energy = -76.0459950330 delta = 2.68219e-03
226 127291 integrals
227 iter 3 energy = -76.0460060703 delta = 4.18983e-04
228 127292 integrals
229 iter 4 energy = -76.0460069368 delta = 7.64385e-05
230 127291 integrals
231 iter 5 energy = -76.0460070603 delta = 2.34188e-05
232 127291 integrals
233 iter 6 energy = -76.0460070931 delta = 1.46368e-05
234 127292 integrals
235 iter 7 energy = -76.0460070941 delta = 2.31874e-06
236 127292 integrals
237 iter 8 energy = -76.0460070941 delta = 5.30064e-07
238
239 HOMO is 5 A = -0.497942
240 LUMO is 6 A = 0.151516
241
242 total scf energy = -76.0460070941
243
244 SCF::compute: gradient accuracy = 1.0000000e-05
245
246 Total Gradient:
247 1 O -0.0000000000 -0.0000000000 0.0099764904
248 2 H 0.0195527304 0.0000000000 -0.0049882452
249 3 H -0.0195527304 0.0000000000 -0.0049882452
250
251 Beginning displacement 3:
252 Molecule: setting point group to c1
253 Displacement is A1 in c2v. Using point group c1 for displaced molecule.
254
255 SCF::compute: energy accuracy = 1.0000000e-07
256
257 integral intermediate storage = 260598 bytes
258 integral cache = 31731962 bytes
259 nuclear repulsion energy = 9.1824897339
260
261 Using symmetric orthogonalization.
262 n(SO): 30
263 Maximum orthogonalization residual = 4.46728
264 Minimum orthogonalization residual = 0.0188248
265 127284 integrals
266 iter 1 energy = -76.0455956137 delta = 8.84118e-02
267 127292 integrals
268 iter 2 energy = -76.0457323416 delta = 9.31309e-04
269 127291 integrals
270 iter 3 energy = -76.0457348549 delta = 1.46121e-04
271 127292 integrals
272 iter 4 energy = -76.0457349005 delta = 2.15334e-05
273 127292 integrals
274 iter 5 energy = -76.0457349073 delta = 4.23235e-06
275 127291 integrals
276 iter 6 energy = -76.0457349088 delta = 3.02550e-06
277 127292 integrals
278 iter 7 energy = -76.0457349089 delta = 1.02427e-06
279 127291 integrals
280 iter 8 energy = -76.0457349089 delta = 1.75888e-07
281
282 HOMO is 5 A = -0.497547
283 LUMO is 6 A = 0.151510
284
285 total scf energy = -76.0457349089
286
287 SCF::compute: gradient accuracy = 1.0000000e-05
288
289 Total Gradient:
290 1 O 0.0000000000 -0.0000000000 0.0094663470
291 2 H 0.0215341123 0.0000000000 -0.0047331735
292 3 H -0.0215341123 -0.0000000000 -0.0047331735
293
294 Beginning displacement 4:
295 Molecule: setting point group to c1
296 Displacement is A1 in c2v. Using point group c1 for displaced molecule.
297
298 SCF::compute: energy accuracy = 1.0000000e-07
299
300 integral intermediate storage = 260598 bytes
301 integral cache = 31731962 bytes
302 nuclear repulsion energy = 9.1196611049
303
304 Using symmetric orthogonalization.
305 n(SO): 30
306 Maximum orthogonalization residual = 4.4553
307 Minimum orthogonalization residual = 0.0191947
308 127284 integrals
309 iter 1 energy = -76.0448017812 delta = 8.74325e-02
310 127292 integrals
311 iter 2 energy = -76.0452732341 delta = 2.52791e-03
312 127291 integrals
313 iter 3 energy = -76.0452843130 delta = 4.09889e-04
314 127292 integrals
315 iter 4 energy = -76.0452852010 delta = 7.62294e-05
316 127291 integrals
317 iter 5 energy = -76.0452853415 delta = 2.42589e-05
318 127291 integrals
319 iter 6 energy = -76.0452853793 delta = 1.58471e-05
320 127292 integrals
321 iter 7 energy = -76.0452853804 delta = 2.41390e-06
322 127292 integrals
323 iter 8 energy = -76.0452853805 delta = 5.49486e-07
324
325 HOMO is 5 A = -0.497265
326 LUMO is 6 A = 0.150471
327
328 total scf energy = -76.0452853805
329
330 SCF::compute: gradient accuracy = 1.0000000e-05
331
332 Total Gradient:
333 1 O 0.0000000000 0.0000000000 0.0183700475
334 2 H 0.0266018805 0.0000000000 -0.0091850237
335 3 H -0.0266018805 -0.0000000000 -0.0091850237
336
337 Beginning displacement 5:
338 Displacement is B1 in c2v. Using point group c1 for displaced molecule.
339
340 SCF::compute: energy accuracy = 1.0000000e-07
341
342 integral intermediate storage = 260598 bytes
343 integral cache = 31731962 bytes
344 nuclear repulsion energy = 9.1574031199
345
346 Using symmetric orthogonalization.
347 n(SO): 30
348 Maximum orthogonalization residual = 4.46643
349 Minimum orthogonalization residual = 0.0188804
350 127284 integrals
351 iter 1 energy = -76.0451719061 delta = 8.88057e-02
352 127292 integrals
353 iter 2 energy = -76.0456033067 delta = 1.62602e-03
354 127290 integrals
355 iter 3 energy = -76.0456111892 delta = 2.48275e-04
356 127292 integrals
357 iter 4 energy = -76.0456118015 delta = 4.60190e-05
358 127291 integrals
359 iter 5 energy = -76.0456118760 delta = 1.40824e-05
360 127291 integrals
361 iter 6 energy = -76.0456118944 delta = 8.49606e-06
362 127292 integrals
363 iter 7 energy = -76.0456118953 delta = 2.09014e-06
364 127291 integrals
365 iter 8 energy = -76.0456118953 delta = 3.70289e-07
366
367 HOMO is 5 A = -0.497605
368 LUMO is 6 A = 0.150981
369
370 total scf energy = -76.0456118953
371
372 SCF::compute: gradient accuracy = 1.0000000e-05
373
374 Total Gradient:
375 1 O 0.0098478616 -0.0000000000 0.0140810913
376 2 H 0.0181130403 0.0000000000 -0.0035729663
377 3 H -0.0279609018 0.0000000000 -0.0105081251
378 The external rank is 6
379
380 Frequencies (cm-1; negative is imaginary):
381 A1
382 1 3860.79
383 2 1753.23
384
385 B1
386 3 3982.05
387
388 THERMODYNAMIC ANALYSIS:
389
390 Contributions to the nonelectronic enthalpy at 298.15 K:
391 kJ/mol kcal/mol
392 E0vib = 57.3972 13.7183
393 Evib(T) = 0.0044 0.0011
394 Erot(T) = 3.7185 0.8887
395 Etrans(T) = 3.7185 0.8887
396 PV(T) = 2.4790 0.5925
397 Total nonelectronic enthalpy:
398 H_nonel(T) = 67.3176 16.0893
399
400 Contributions to the entropy at 298.15 K and 1.0 atm:
401 J/(mol*K) cal/(mol*K)
402 S_trans(T,P) = 144.8020 34.6085
403 S_rot(T) = 43.5773 10.4152
404 S_vib(T) = 0.0167 0.0040
405 S_el = 0.0000 0.0000
406 Total entropy:
407 S_total(T,P) = 188.3959 45.0277
408
409 Various data used for thermodynamic analysis:
410
411 Nonlinear molecule
412 Principal moments of inertia (amu*angstrom^2): 0.54952, 1.23885, 1.78837
413 Point group: c2v
414 Order of point group: 4
415 Rotational symmetry number: 2
416 Rotational temperatures (K): 44.1373, 19.5780, 13.5622
417 Electronic degeneracy: 1
418
419 Function Parameters:
420 value_accuracy = 9.224063e-08 (1.000000e-07)
421 gradient_accuracy = 9.224063e-06 (1.000000e-06)
422 hessian_accuracy = 0.000000e+00 (1.000000e-04) (computed)
423
424 Molecular Coordinates:
425 IntMolecularCoor Parameters:
426 update_bmat = no
427 scale_bonds = 1
428 scale_bends = 1
429 scale_tors = 1
430 scale_outs = 1
431 symmetry_tolerance = 1.000000e-05
432 simple_tolerance = 1.000000e-03
433 coordinate_tolerance = 1.000000e-07
434 have_fixed_values = 0
435 max_update_steps = 100
436 max_update_disp = 0.500000
437 have_fixed_values = 0
438
439 Molecular formula: H2O
440 molecule<Molecule>: (
441 symmetry = c1
442 unit = "angstrom"
443 { n atoms geometry }={
444 1 O [ 0.0000000000 0.0000000000 0.3693729440]
445 2 H [ 0.7839758990 0.0000000000 -0.1846864720]
446 3 H [ -0.7839758990 0.0000000000 -0.1846864720]
447 }
448 )
449 Atomic Masses:
450 15.99491 1.00783 1.00783
451
452 Bonds:
453 STRE s1 0.96000 1 2 O-H
454 STRE s2 0.96000 1 3 O-H
455 Bends:
456 BEND b1 109.50000 2 1 3 H-O-H
457
458 SymmMolecularCoor Parameters:
459 change_coordinates = no
460 transform_hessian = yes
461 max_kappa2 = 10.000000
462
463 GaussianBasisSet:
464 nbasis = 30
465 nshell = 13
466 nprim = 24
467 name = "6-311G**"
468
469 SCF::compute: energy accuracy = 1.0000000e-07
470
471 integral intermediate storage = 260598 bytes
472 integral cache = 31731962 bytes
473 nuclear repulsion energy = 9.1571164588
474
475 Using symmetric orthogonalization.
476 n(SO): 30
477 Maximum orthogonalization residual = 4.46641
478 Minimum orthogonalization residual = 0.0188915
479 127284 integrals
480 iter 1 energy = -76.0453740011 delta = 8.83463e-02
481 127292 integrals
482 iter 2 energy = -76.0456711669 delta = 1.14120e-03
483 127291 integrals
484 iter 3 energy = -76.0456764986 delta = 1.80316e-04
485 127292 integrals
486 iter 4 energy = -76.0456769294 delta = 3.23010e-05
487 127291 integrals
488 iter 5 energy = -76.0456769821 delta = 1.11988e-05
489 127291 integrals
490 iter 6 energy = -76.0456769888 delta = 4.68550e-06
491 127292 integrals
492 iter 7 energy = -76.0456769891 delta = 1.09801e-06
493 127282 integrals
494 iter 8 energy = -76.0456769891 delta = 2.46052e-07
495
496 HOMO is 5 A = -0.497601
497 LUMO is 6 A = 0.150997
498
499 total scf energy = -76.0456769891
500 Natural Population Analysis:
501 n atom charge ne(S) ne(P) ne(D)
502 1 O -0.905149 3.736351 5.161302 0.007496
503 2 H 0.452574 0.544600 0.002825
504 3 H 0.452574 0.544600 0.002825
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 = 5
514 docc = [ 5 ]
515
516 The following keywords in "h2ofrq_scf6311gssc2vfrq.in" were ignored:
517 mpqc:mole:guess_wavefunction:multiplicity
518 mpqc:mole:multiplicity
519
520 CPU Wall
521mpqc: 3.65 4.00
522 NAO: 0.24 0.26
523 vector: 0.22 0.24
524 density: 0.00 0.00
525 evals: 0.01 0.01
526 extrap: 0.02 0.01
527 fock: 0.17 0.18
528 accum: 0.00 0.00
529 ao_gmat: 0.15 0.18
530 start thread: 0.15 0.15
531 stop thread: 0.00 0.02
532 init pmax: 0.00 0.00
533 local data: 0.00 0.00
534 setup: 0.00 0.00
535 sum: 0.00 0.00
536 symm: 0.01 0.00
537 calc: 0.29 0.30
538 vector: 0.29 0.30
539 density: 0.00 0.00
540 evals: 0.02 0.02
541 extrap: 0.02 0.01
542 fock: 0.18 0.20
543 accum: 0.00 0.00
544 ao_gmat: 0.16 0.19
545 start thread: 0.16 0.17
546 stop thread: 0.00 0.02
547 init pmax: 0.01 0.00
548 local data: 0.00 0.00
549 setup: 0.00 0.00
550 sum: 0.00 0.00
551 symm: 0.01 0.00
552 vector: 0.02 0.02
553 density: 0.00 0.00
554 evals: 0.00 0.00
555 extrap: 0.00 0.00
556 fock: 0.02 0.01
557 accum: 0.00 0.00
558 ao_gmat: 0.01 0.01
559 start thread: 0.01 0.00
560 stop thread: 0.00 0.00
561 init pmax: 0.00 0.00
562 local data: 0.00 0.00
563 setup: 0.00 0.00
564 sum: 0.00 0.00
565 symm: 0.00 0.00
566 hessian: 2.98 3.30
567 compute gradient: 1.68 1.91
568 nuc rep: 0.00 0.00
569 one electron gradient: 0.12 0.12
570 overlap gradient: 0.05 0.04
571 two electron gradient: 1.51 1.75
572 contribution: 0.89 1.13
573 start thread: 0.89 0.89
574 stop thread: 0.00 0.23
575 setup: 0.62 0.62
576 vector: 1.28 1.37
577 density: 0.02 0.02
578 evals: 0.07 0.08
579 extrap: 0.07 0.07
580 fock: 0.90 1.01
581 accum: 0.00 0.00
582 ao_gmat: 0.87 0.97
583 start thread: 0.86 0.86
584 stop thread: 0.00 0.11
585 init pmax: 0.00 0.00
586 local data: 0.03 0.01
587 setup: 0.00 0.00
588 sum: 0.00 0.00
589 symm: 0.00 0.02
590 input: 0.13 0.14
591
592 End Time: Sat Apr 6 13:35:37 2002
593
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