source: ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OFRQINPUTS/h2ofrq_scfsto3gc1frq.out

Candidate_v1.6.1
Last change on this file was 398fcd, checked in by Frederik Heber <heber@…>, 8 years ago

Converted validate subfolder into autotest suite.

  • so long only for target check0.
  • Property mode set to 100644
File size: 20.0 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 13:35:44 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/sto-3g.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 = 7
33
34 Molecular formula H2O
35
36 MPQC options:
37 matrixkit = <ReplSCMatrixKit>
38 filename = h2ofrq_scfsto3gc1frq
39 restart_file = h2ofrq_scfsto3gc1frq.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 = 31876 bytes
53 integral cache = 31967676 bytes
54 Using symmetric orthogonalization.
55 n(SO): 7
56 Maximum orthogonalization residual = 1.9104
57 Minimum orthogonalization residual = 0.344888
58 Using symmetric orthogonalization.
59 n(SO): 7
60 Maximum orthogonalization residual = 1.9104
61 Minimum orthogonalization residual = 0.344888
62 Using guess wavefunction as starting vector
63
64 SCF::compute: energy accuracy = 1.0000000e-06
65
66 integral intermediate storage = 31876 bytes
67 integral cache = 31967676 bytes
68 Starting from core Hamiltonian guess
69
70 nuclear repulsion energy = 9.1571164588
71
72 733 integrals
73 iter 1 energy = -74.6468200575 delta = 7.47196e-01
74 733 integrals
75 iter 2 energy = -74.9403205745 delta = 2.23216e-01
76 733 integrals
77 iter 3 energy = -74.9595428818 delta = 6.69340e-02
78 733 integrals
79 iter 4 energy = -74.9606520926 delta = 2.02576e-02
80 733 integrals
81 iter 5 energy = -74.9607020706 delta = 4.09811e-03
82 733 integrals
83 iter 6 energy = -74.9607024821 delta = 3.66040e-04
84 733 integrals
85 iter 7 energy = -74.9607024827 delta = 1.47732e-05
86
87 HOMO is 5 A = -0.386942
88 LUMO is 6 A = 0.592900
89
90 total scf energy = -74.9607024827
91
92 nuclear repulsion energy = 9.1571164588
93
94 733 integrals
95 iter 1 energy = -74.9607024827 delta = 7.72168e-01
96 733 integrals
97 iter 2 energy = -74.9607024827 delta = 6.14966e-10
98
99 HOMO is 5 A = -0.386942
100 LUMO is 6 A = 0.592900
101
102 total scf energy = -74.9607024827
103
104 Value of the MolecularEnergy: -74.9607024827
105
106 The external rank is 6
107 Computing molecular hessian from 7 displacements:
108 Starting at displacement: 0
109 Hessian options:
110 displacement: 0.01 bohr
111 gradient_accuracy: 1e-05 au
112 eliminate_cubic_terms: yes
113 only_totally_symmetric: no
114
115 Beginning displacement 0:
116 Molecule: setting point group to c1
117 Displacement is A in c1. Using point group c1 for displaced molecule.
118
119 SCF::compute: energy accuracy = 1.0000000e-07
120
121 integral intermediate storage = 31876 bytes
122 integral cache = 31967676 bytes
123 nuclear repulsion energy = 9.1571164588
124
125 Using symmetric orthogonalization.
126 n(SO): 7
127 Maximum orthogonalization residual = 1.9104
128 Minimum orthogonalization residual = 0.344888
129 733 integrals
130 iter 1 energy = -74.9607024827 delta = 7.72168e-01
131 733 integrals
132 iter 2 energy = -74.9607024827 delta = 3.09484e-11
133
134 HOMO is 5 A = -0.386942
135 LUMO is 6 A = 0.592900
136
137 total scf energy = -74.9607024827
138
139 SCF::compute: gradient accuracy = 1.0000000e-05
140
141 Total Gradient:
142 1 O 0.0000000000 0.0000000000 -0.0729842490
143 2 H -0.0120904564 0.0000000000 0.0364921245
144 3 H 0.0120904564 0.0000000000 0.0364921245
145
146 Beginning displacement 1:
147 Molecule: setting point group to c1
148 Displacement is A in c1. Using point group c1 for displaced molecule.
149
150 SCF::compute: energy accuracy = 1.0000000e-07
151
152 integral intermediate storage = 31876 bytes
153 integral cache = 31967676 bytes
154 nuclear repulsion energy = 9.1192817707
155
156 Using symmetric orthogonalization.
157 n(SO): 7
158 Maximum orthogonalization residual = 1.90566
159 Minimum orthogonalization residual = 0.34745
160 733 integrals
161 iter 1 energy = -74.9611572894 delta = 7.71653e-01
162 733 integrals
163 iter 2 energy = -74.9611807976 delta = 1.99785e-03
164 733 integrals
165 iter 3 energy = -74.9611825474 delta = 6.20428e-04
166 733 integrals
167 iter 4 energy = -74.9611827322 delta = 2.62105e-04
168 733 integrals
169 iter 5 energy = -74.9611827391 delta = 4.57135e-05
170 733 integrals
171 iter 6 energy = -74.9611827392 delta = 6.27469e-06
172 733 integrals
173 iter 7 energy = -74.9611827392 delta = 3.32927e-07
174
175 HOMO is 5 A = -0.386770
176 LUMO is 6 A = 0.589048
177
178 total scf energy = -74.9611827392
179
180 SCF::compute: gradient accuracy = 1.0000000e-05
181
182 Total Gradient:
183 1 O 0.0064697292 -0.0000000000 -0.0668865514
184 2 H -0.0109877635 0.0000000000 0.0358491448
185 3 H 0.0045180344 -0.0000000000 0.0310374065
186
187 Beginning displacement 2:
188 Molecule: setting point group to c1
189 Displacement is A in c1. Using point group c1 for displaced molecule.
190
191 SCF::compute: energy accuracy = 1.0000000e-07
192
193 integral intermediate storage = 31876 bytes
194 integral cache = 31967676 bytes
195 nuclear repulsion energy = 9.1456463235
196
197 Using symmetric orthogonalization.
198 n(SO): 7
199 Maximum orthogonalization residual = 1.91085
200 Minimum orthogonalization residual = 0.34563
201 733 integrals
202 iter 1 energy = -74.9613090321 delta = 7.72581e-01
203 733 integrals
204 iter 2 energy = -74.9613184921 delta = 8.94456e-04
205 733 integrals
206 iter 3 energy = -74.9613190725 delta = 2.45754e-04
207 733 integrals
208 iter 4 energy = -74.9613191251 delta = 9.91454e-05
209 733 integrals
210 iter 5 energy = -74.9613191279 delta = 3.38275e-05
211 733 integrals
212 iter 6 energy = -74.9613191279 delta = 2.53706e-06
213 733 integrals
214 iter 7 energy = -74.9613191279 delta = 1.94559e-07
215
216 HOMO is 5 A = -0.387435
217 LUMO is 6 A = 0.592973
218
219 total scf energy = -74.9613191279
220
221 SCF::compute: gradient accuracy = 1.0000000e-05
222
223 Total Gradient:
224 1 O 0.0012259492 0.0000000000 -0.0690180826
225 2 H -0.0122761749 0.0000000000 0.0349694888
226 3 H 0.0110502258 -0.0000000000 0.0340485938
227
228 Beginning displacement 3:
229 Molecule: setting point group to c1
230 Displacement is A in c1. Using point group c1 for displaced molecule.
231
232 SCF::compute: energy accuracy = 1.0000000e-07
233
234 integral intermediate storage = 31876 bytes
235 integral cache = 31967676 bytes
236 nuclear repulsion energy = 9.1353518961
237
238 Using symmetric orthogonalization.
239 n(SO): 7
240 Maximum orthogonalization residual = 1.90787
241 Minimum orthogonalization residual = 0.346217
242 733 integrals
243 iter 1 energy = -74.9609498058 delta = 7.72494e-01
244 733 integrals
245 iter 2 energy = -74.9609797467 delta = 1.60298e-03
246 733 integrals
247 iter 3 energy = -74.9609813657 delta = 4.55474e-04
248 733 integrals
249 iter 4 energy = -74.9609814981 delta = 1.77877e-04
250 733 integrals
251 iter 5 energy = -74.9609815048 delta = 5.47602e-05
252 733 integrals
253 iter 6 energy = -74.9609815048 delta = 1.20935e-06
254 733 integrals
255 iter 7 energy = -74.9609815048 delta = 3.14211e-07
256
257 HOMO is 5 A = -0.386903
258 LUMO is 6 A = 0.590659
259
260 total scf energy = -74.9609815048
261
262 SCF::compute: gradient accuracy = 1.0000000e-05
263
264 Total Gradient:
265 1 O -0.0119041704 -0.0000000000 -0.0693336545
266 2 H -0.0037657525 -0.0000000000 0.0302346470
267 3 H 0.0156699229 0.0000000000 0.0390990075
268
269 Beginning displacement 4:
270 Molecule: setting point group to c1
271 Displacement is A in c1. Using point group c1 for displaced molecule.
272
273 SCF::compute: energy accuracy = 1.0000000e-07
274
275 integral intermediate storage = 31876 bytes
276 integral cache = 31967676 bytes
277 nuclear repulsion energy = 9.1953923585
278
279 Using symmetric orthogonalization.
280 n(SO): 7
281 Maximum orthogonalization residual = 1.91516
282 Minimum orthogonalization residual = 0.342216
283 733 integrals
284 iter 1 energy = -74.9600436846 delta = 7.73185e-01
285 733 integrals
286 iter 2 energy = -74.9600934789 delta = 3.15252e-03
287 733 integrals
288 iter 3 energy = -74.9600978373 delta = 1.02987e-03
289 733 integrals
290 iter 4 energy = -74.9600983327 delta = 4.40506e-04
291 733 integrals
292 iter 5 energy = -74.9600983488 delta = 6.91694e-05
293 733 integrals
294 iter 6 energy = -74.9600983491 delta = 9.29431e-06
295 733 integrals
296 iter 7 energy = -74.9600983491 delta = 2.30193e-07
297
298 HOMO is 5 A = -0.387129
299 LUMO is 6 A = 0.596674
300
301 total scf energy = -74.9600983491
302
303 SCF::compute: gradient accuracy = 1.0000000e-05
304
305 Total Gradient:
306 1 O -0.0067596716 0.0000000000 -0.0792773942
307 2 H -0.0131988132 -0.0000000000 0.0371231062
308 3 H 0.0199584848 0.0000000000 0.0421542881
309
310 Beginning displacement 5:
311 Molecule: setting point group to c1
312 Displacement is A in c1. Using point group c1 for displaced molecule.
313
314 SCF::compute: energy accuracy = 1.0000000e-07
315
316 integral intermediate storage = 31876 bytes
317 integral cache = 31967676 bytes
318 nuclear repulsion energy = 9.1683344701
319
320 Using symmetric orthogonalization.
321 n(SO): 7
322 Maximum orthogonalization residual = 1.90992
323 Minimum orthogonalization residual = 0.344173
324 733 integrals
325 iter 1 energy = -74.9600379440 delta = 7.71752e-01
326 733 integrals
327 iter 2 energy = -74.9600476871 delta = 9.04870e-04
328 733 integrals
329 iter 3 energy = -74.9600482689 delta = 2.45352e-04
330 733 integrals
331 iter 4 energy = -74.9600483202 delta = 9.75307e-05
332 733 integrals
333 iter 5 energy = -74.9600483230 delta = 3.35876e-05
334 733 integrals
335 iter 6 energy = -74.9600483230 delta = 2.51925e-06
336 733 integrals
337 iter 7 energy = -74.9600483230 delta = 2.00255e-07
338
339 HOMO is 5 A = -0.386437
340 LUMO is 6 A = 0.592764
341
342 total scf energy = -74.9600483230
343
344 SCF::compute: gradient accuracy = 1.0000000e-05
345
346 Total Gradient:
347 1 O -0.0012568551 -0.0000000000 -0.0768822133
348 2 H -0.0118911394 -0.0000000000 0.0379780761
349 3 H 0.0131479945 0.0000000000 0.0389041372
350
351 Beginning displacement 6:
352 Molecule: setting point group to c1
353 Displacement is A in c1. Using point group c1 for displaced molecule.
354
355 SCF::compute: energy accuracy = 1.0000000e-07
356
357 integral intermediate storage = 31876 bytes
358 integral cache = 31967676 bytes
359 nuclear repulsion energy = 9.1794144756
360
361 Using symmetric orthogonalization.
362 n(SO): 7
363 Maximum orthogonalization residual = 1.91298
364 Minimum orthogonalization residual = 0.343196
365 733 integrals
366 iter 1 energy = -74.9602230671 delta = 7.71869e-01
367 733 integrals
368 iter 2 energy = -74.9602533433 delta = 1.60962e-03
369 733 integrals
370 iter 3 energy = -74.9602549552 delta = 4.53678e-04
371 733 integrals
372 iter 4 energy = -74.9602550854 delta = 1.76743e-04
373 733 integrals
374 iter 5 energy = -74.9602550918 delta = 5.39092e-05
375 733 integrals
376 iter 6 energy = -74.9602550918 delta = 1.35413e-06
377 733 integrals
378 iter 7 energy = -74.9602550918 delta = 2.33439e-07
379
380 HOMO is 5 A = -0.386997
381 LUMO is 6 A = 0.594818
382
383 total scf energy = -74.9602550918
384
385 SCF::compute: gradient accuracy = 1.0000000e-05
386
387 Total Gradient:
388 1 O 0.0122250197 0.0000000000 -0.0769381063
389 2 H -0.0207582005 -0.0000000000 0.0430135601
390 3 H 0.0085331808 -0.0000000000 0.0339245462
391 The external rank is 6
392
393 Frequencies (cm-1; negative is imaginary):
394 A
395 1 4735.31
396 2 4421.81
397 3 1961.48
398
399 THERMODYNAMIC ANALYSIS:
400
401 Contributions to the nonelectronic enthalpy at 298.15 K:
402 kJ/mol kcal/mol
403 E0vib = 66.5040 15.8948
404 Evib(T) = 0.0018 0.0004
405 Erot(T) = 3.7185 0.8887
406 Etrans(T) = 3.7185 0.8887
407 PV(T) = 2.4790 0.5925
408 Total nonelectronic enthalpy:
409 H_nonel(T) = 76.4217 18.2652
410
411 Contributions to the entropy at 298.15 K and 1.0 atm:
412 J/(mol*K) cal/(mol*K)
413 S_trans(T,P) = 144.8020 34.6085
414 S_rot(T) = 49.3405 11.7927
415 S_vib(T) = 0.0067 0.0016
416 S_el = 0.0000 0.0000
417 Total entropy:
418 S_total(T,P) = 194.1492 46.4028
419
420 Various data used for thermodynamic analysis:
421
422 Nonlinear molecule
423 Principal moments of inertia (amu*angstrom^2): 0.54952, 1.23885, 1.78837
424 Point group: c1
425 Order of point group: 1
426 Rotational symmetry number: 1
427 Rotational temperatures (K): 44.1373, 19.5780, 13.5622
428 Electronic degeneracy: 1
429
430 Function Parameters:
431 value_accuracy = 3.054325e-08 (1.000000e-07)
432 gradient_accuracy = 3.054325e-06 (1.000000e-06)
433 hessian_accuracy = 0.000000e+00 (1.000000e-04) (computed)
434
435 Molecular Coordinates:
436 IntMolecularCoor Parameters:
437 update_bmat = no
438 scale_bonds = 1
439 scale_bends = 1
440 scale_tors = 1
441 scale_outs = 1
442 symmetry_tolerance = 1.000000e-05
443 simple_tolerance = 1.000000e-03
444 coordinate_tolerance = 1.000000e-07
445 have_fixed_values = 0
446 max_update_steps = 100
447 max_update_disp = 0.500000
448 have_fixed_values = 0
449
450 Molecular formula: H2O
451 molecule<Molecule>: (
452 symmetry = c1
453 unit = "angstrom"
454 { n atoms geometry }={
455 1 O [ 0.0000000000 0.0000000000 0.3693729440]
456 2 H [ 0.7839758990 0.0000000000 -0.1846864720]
457 3 H [ -0.7839758990 0.0000000000 -0.1846864720]
458 }
459 )
460 Atomic Masses:
461 15.99491 1.00783 1.00783
462
463 Bonds:
464 STRE s1 0.96000 1 2 O-H
465 STRE s2 0.96000 1 3 O-H
466 Bends:
467 BEND b1 109.50000 2 1 3 H-O-H
468
469 SymmMolecularCoor Parameters:
470 change_coordinates = no
471 transform_hessian = yes
472 max_kappa2 = 10.000000
473
474 GaussianBasisSet:
475 nbasis = 7
476 nshell = 4
477 nprim = 12
478 name = "STO-3G"
479
480 SCF::compute: energy accuracy = 1.0000000e-07
481
482 integral intermediate storage = 31876 bytes
483 integral cache = 31967676 bytes
484 nuclear repulsion energy = 9.1571164588
485
486 Using symmetric orthogonalization.
487 n(SO): 7
488 Maximum orthogonalization residual = 1.9104
489 Minimum orthogonalization residual = 0.344888
490 733 integrals
491 iter 1 energy = -74.9606718751 delta = 7.71691e-01
492 733 integrals
493 iter 2 energy = -74.9607008507 delta = 1.79118e-03
494 733 integrals
495 iter 3 energy = -74.9607023630 delta = 4.94884e-04
496 733 integrals
497 iter 4 energy = -74.9607024775 delta = 1.85686e-04
498 733 integrals
499 iter 5 energy = -74.9607024827 delta = 4.38891e-05
500 733 integrals
501 iter 6 energy = -74.9607024827 delta = 3.15590e-06
502 733 integrals
503 iter 7 energy = -74.9607024827 delta = 5.60551e-07
504 733 integrals
505 iter 8 energy = -74.9607024827 delta = 1.09277e-07
506
507 HOMO is 5 A = -0.386942
508 LUMO is 6 A = 0.592900
509
510 total scf energy = -74.9607024827
511 Natural Population Analysis:
512 n atom charge ne(S) ne(P)
513 1 O -0.404502 3.732558 4.671944
514 2 H 0.202251 0.797749
515 3 H 0.202251 0.797749
516
517 SCF Parameters:
518 maxiter = 40
519 density_reset_frequency = 10
520 level_shift = 0.000000
521
522 CLSCF Parameters:
523 charge = 0
524 ndocc = 5
525 docc = [ 5 ]
526
527 The following keywords in "h2ofrq_scfsto3gc1frq.in" were ignored:
528 mpqc:mole:guess_wavefunction:multiplicity
529 mpqc:mole:multiplicity
530
531 CPU Wall
532mpqc: 0.59 0.60
533 NAO: 0.03 0.03
534 vector: 0.03 0.02
535 density: 0.00 0.00
536 evals: 0.00 0.00
537 extrap: 0.01 0.00
538 fock: 0.01 0.01
539 accum: 0.00 0.00
540 ao_gmat: 0.00 0.01
541 start thread: 0.00 0.00
542 stop thread: 0.00 0.00
543 init pmax: 0.00 0.00
544 local data: 0.00 0.00
545 setup: 0.00 0.00
546 sum: 0.00 0.00
547 symm: 0.01 0.00
548 calc: 0.05 0.04
549 vector: 0.05 0.04
550 density: 0.00 0.00
551 evals: 0.00 0.00
552 extrap: 0.00 0.00
553 fock: 0.00 0.00
554 accum: 0.00 0.00
555 ao_gmat: 0.00 0.00
556 start thread: 0.00 0.00
557 stop thread: 0.00 0.00
558 init pmax: 0.00 0.00
559 local data: 0.00 0.00
560 setup: 0.00 0.00
561 sum: 0.00 0.00
562 symm: 0.00 0.00
563 vector: 0.03 0.02
564 density: 0.00 0.00
565 evals: 0.00 0.00
566 extrap: 0.01 0.00
567 fock: 0.01 0.01
568 accum: 0.00 0.00
569 ao_gmat: 0.01 0.01
570 start thread: 0.01 0.00
571 stop thread: 0.00 0.00
572 init pmax: 0.00 0.00
573 local data: 0.00 0.00
574 setup: 0.00 0.00
575 sum: 0.00 0.00
576 symm: 0.00 0.00
577 hessian: 0.37 0.40
578 compute gradient: 0.21 0.23
579 nuc rep: 0.00 0.00
580 one electron gradient: 0.04 0.03
581 overlap gradient: 0.00 0.01
582 two electron gradient: 0.17 0.19
583 contribution: 0.03 0.04
584 start thread: 0.03 0.04
585 stop thread: 0.00 0.00
586 setup: 0.14 0.15
587 vector: 0.15 0.15
588 density: 0.00 0.01
589 evals: 0.01 0.01
590 extrap: 0.01 0.02
591 fock: 0.05 0.05
592 accum: 0.00 0.00
593 ao_gmat: 0.04 0.04
594 start thread: 0.04 0.03
595 stop thread: 0.00 0.00
596 init pmax: 0.00 0.00
597 local data: 0.00 0.00
598 setup: 0.00 0.00
599 sum: 0.00 0.00
600 symm: 0.00 0.00
601 input: 0.13 0.13
602
603 End Time: Sat Apr 6 13:35:44 2002
604
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