source: ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OFRQINPUTS/h2ofrq_scfsto3gc2vfrq.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: 18.1 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 13:35:45 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_scfsto3gc2vfrq
39 restart_file = h2ofrq_scfsto3gc2vfrq.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 6 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 A1 in c2v. 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 A1 in c2v. 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 = 9.1315880753
155
156 Using symmetric orthogonalization.
157 n(SO): 7
158 Maximum orthogonalization residual = 1.90902
159 Minimum orthogonalization residual = 0.346604
160 733 integrals
161 iter 1 energy = -74.9614609243 delta = 7.71653e-01
162 733 integrals
163 iter 2 energy = -74.9614844142 delta = 2.31284e-03
164 733 integrals
165 iter 3 energy = -74.9614880008 delta = 9.87747e-04
166 733 integrals
167 iter 4 energy = -74.9614883692 delta = 3.82748e-04
168 733 integrals
169 iter 5 energy = -74.9614883754 delta = 4.11302e-05
170 733 integrals
171 iter 6 energy = -74.9614883755 delta = 4.14321e-06
172
173 HOMO is 5 A = -0.387349
174 LUMO is 6 A = 0.591518
175
176 total scf energy = -74.9614883755
177
178 SCF::compute: gradient accuracy = 1.0000000e-05
179
180 Total Gradient:
181 1 O -0.0000000000 -0.0000000000 -0.0668050730
182 2 H -0.0100140356 -0.0000000000 0.0334025365
183 3 H 0.0100140356 0.0000000000 0.0334025365
184
185 Beginning displacement 2:
186 Molecule: setting point group to c1
187 Displacement is A1 in c2v. Using point group c1 for displaced molecule.
188
189 SCF::compute: energy accuracy = 1.0000000e-07
190
191 integral intermediate storage = 31876 bytes
192 integral cache = 31967676 bytes
193 nuclear repulsion energy = 9.1948760979
194
195 Using symmetric orthogonalization.
196 n(SO): 7
197 Maximum orthogonalization residual = 1.91565
198 Minimum orthogonalization residual = 0.342287
199 733 integrals
200 iter 1 energy = -74.9601887271 delta = 7.73561e-01
201 733 integrals
202 iter 2 energy = -74.9602556469 delta = 3.86138e-03
203 733 integrals
204 iter 3 energy = -74.9602631504 delta = 1.39208e-03
205 733 integrals
206 iter 4 energy = -74.9602640485 delta = 5.98388e-04
207 733 integrals
208 iter 5 energy = -74.9602640715 delta = 8.17901e-05
209 733 integrals
210 iter 6 energy = -74.9602640718 delta = 9.62819e-06
211
212 HOMO is 5 A = -0.387285
213 LUMO is 6 A = 0.597039
214
215 total scf energy = -74.9602640718
216
217 SCF::compute: gradient accuracy = 1.0000000e-05
218
219 Total Gradient:
220 1 O -0.0000000000 0.0000000000 -0.0785688736
221 2 H -0.0167586594 0.0000000000 0.0392844368
222 3 H 0.0167586594 -0.0000000000 0.0392844368
223
224 Beginning displacement 3:
225 Molecule: setting point group to c1
226 Displacement is A1 in c2v. Using point group c1 for displaced molecule.
227
228 SCF::compute: energy accuracy = 1.0000000e-07
229
230 integral intermediate storage = 31876 bytes
231 integral cache = 31967676 bytes
232 nuclear repulsion energy = 9.1824897339
233
234 Using symmetric orthogonalization.
235 n(SO): 7
236 Maximum orthogonalization residual = 1.91174
237 Minimum orthogonalization residual = 0.343204
238 733 integrals
239 iter 1 energy = -74.9598431101 delta = 7.72072e-01
240 733 integrals
241 iter 2 energy = -74.9598500510 delta = 1.03154e-03
242 733 integrals
243 iter 3 energy = -74.9598515143 delta = 6.35991e-04
244 733 integrals
245 iter 4 energy = -74.9598515804 delta = 1.76827e-04
246 733 integrals
247 iter 5 energy = -74.9598515806 delta = 4.75593e-06
248 733 integrals
249 iter 6 energy = -74.9598515806 delta = 9.71159e-07
250
251 HOMO is 5 A = -0.386525
252 LUMO is 6 A = 0.594228
253
254 total scf energy = -74.9598515806
255
256 SCF::compute: gradient accuracy = 1.0000000e-05
257
258 Total Gradient:
259 1 O 0.0000000000 0.0000000000 -0.0791049488
260 2 H -0.0142078509 0.0000000000 0.0395524744
261 3 H 0.0142078509 -0.0000000000 0.0395524744
262
263 Beginning displacement 4:
264 Molecule: setting point group to c1
265 Displacement is A1 in c2v. Using point group c1 for displaced molecule.
266
267 SCF::compute: energy accuracy = 1.0000000e-07
268
269 integral intermediate storage = 31876 bytes
270 integral cache = 31967676 bytes
271 nuclear repulsion energy = 9.1196611049
272
273 Using symmetric orthogonalization.
274 n(SO): 7
275 Maximum orthogonalization residual = 1.90517
276 Minimum orthogonalization residual = 0.347488
277 733 integrals
278 iter 1 energy = -74.9609852664 delta = 7.70825e-01
279 733 integrals
280 iter 2 energy = -74.9610517783 delta = 3.81349e-03
281 733 integrals
282 iter 3 energy = -74.9610593107 delta = 1.38253e-03
283 733 integrals
284 iter 4 energy = -74.9610602318 delta = 6.03658e-04
285 733 integrals
286 iter 5 energy = -74.9610602558 delta = 8.29099e-05
287 733 integrals
288 iter 6 energy = -74.9610602562 delta = 1.01458e-05
289
290 HOMO is 5 A = -0.386611
291 LUMO is 6 A = 0.588782
292
293 total scf energy = -74.9610602562
294
295 SCF::compute: gradient accuracy = 1.0000000e-05
296
297 Total Gradient:
298 1 O -0.0000000000 -0.0000000000 -0.0675330235
299 2 H -0.0075239812 -0.0000000000 0.0337665117
300 3 H 0.0075239812 0.0000000000 0.0337665117
301
302 Beginning displacement 5:
303 Displacement is B1 in c2v. Using point group c1 for displaced molecule.
304
305 SCF::compute: energy accuracy = 1.0000000e-07
306
307 integral intermediate storage = 31876 bytes
308 integral cache = 31967676 bytes
309 nuclear repulsion energy = 9.1574031199
310
311 Using symmetric orthogonalization.
312 n(SO): 7
313 Maximum orthogonalization residual = 1.91043
314 Minimum orthogonalization residual = 0.34465
315 733 integrals
316 iter 1 energy = -74.9605659058 delta = 7.72807e-01
317 733 integrals
318 iter 2 energy = -74.9606082911 delta = 2.21079e-03
319 733 integrals
320 iter 3 energy = -74.9606103086 delta = 5.65937e-04
321 733 integrals
322 iter 4 energy = -74.9606104321 delta = 1.91022e-04
323 733 integrals
324 iter 5 energy = -74.9606104374 delta = 4.10939e-05
325 733 integrals
326 iter 6 energy = -74.9606104375 delta = 6.11870e-06
327 732 integrals
328 iter 7 energy = -74.9606104382 delta = 6.92936e-07
329 733 integrals
330 iter 8 energy = -74.9606104375 delta = 1.30835e-07
331
332 HOMO is 5 A = -0.386950
333 LUMO is 6 A = 0.592685
334
335 total scf energy = -74.9606104375
336
337 SCF::compute: gradient accuracy = 1.0000000e-05
338
339 Total Gradient:
340 1 O 0.0138136071 -0.0000000000 -0.0731620193
341 2 H -0.0190934427 -0.0000000000 0.0417202831
342 3 H 0.0052798356 0.0000000000 0.0314417362
343 The external rank is 6
344
345 Frequencies (cm-1; negative is imaginary):
346 A1
347 1 4421.31
348 2 1961.34
349
350 B1
351 3 4735.12
352
353 THERMODYNAMIC ANALYSIS:
354
355 Contributions to the nonelectronic enthalpy at 298.15 K:
356 kJ/mol kcal/mol
357 E0vib = 66.4990 15.8937
358 Evib(T) = 0.0018 0.0004
359 Erot(T) = 3.7185 0.8887
360 Etrans(T) = 3.7185 0.8887
361 PV(T) = 2.4790 0.5925
362 Total nonelectronic enthalpy:
363 H_nonel(T) = 76.4167 18.2640
364
365 Contributions to the entropy at 298.15 K and 1.0 atm:
366 J/(mol*K) cal/(mol*K)
367 S_trans(T,P) = 144.8020 34.6085
368 S_rot(T) = 43.5773 10.4152
369 S_vib(T) = 0.0067 0.0016
370 S_el = 0.0000 0.0000
371 Total entropy:
372 S_total(T,P) = 188.3860 45.0253
373
374 Various data used for thermodynamic analysis:
375
376 Nonlinear molecule
377 Principal moments of inertia (amu*angstrom^2): 0.54952, 1.23885, 1.78837
378 Point group: c2v
379 Order of point group: 4
380 Rotational symmetry number: 2
381 Rotational temperatures (K): 44.1373, 19.5780, 13.5622
382 Electronic degeneracy: 1
383
384 Function Parameters:
385 value_accuracy = 1.920372e-08 (1.000000e-07)
386 gradient_accuracy = 1.920372e-06 (1.000000e-06)
387 hessian_accuracy = 0.000000e+00 (1.000000e-04) (computed)
388
389 Molecular Coordinates:
390 IntMolecularCoor Parameters:
391 update_bmat = no
392 scale_bonds = 1
393 scale_bends = 1
394 scale_tors = 1
395 scale_outs = 1
396 symmetry_tolerance = 1.000000e-05
397 simple_tolerance = 1.000000e-03
398 coordinate_tolerance = 1.000000e-07
399 have_fixed_values = 0
400 max_update_steps = 100
401 max_update_disp = 0.500000
402 have_fixed_values = 0
403
404 Molecular formula: H2O
405 molecule<Molecule>: (
406 symmetry = c1
407 unit = "angstrom"
408 { n atoms geometry }={
409 1 O [ 0.0000000000 0.0000000000 0.3693729440]
410 2 H [ 0.7839758990 0.0000000000 -0.1846864720]
411 3 H [ -0.7839758990 0.0000000000 -0.1846864720]
412 }
413 )
414 Atomic Masses:
415 15.99491 1.00783 1.00783
416
417 Bonds:
418 STRE s1 0.96000 1 2 O-H
419 STRE s2 0.96000 1 3 O-H
420 Bends:
421 BEND b1 109.50000 2 1 3 H-O-H
422
423 SymmMolecularCoor Parameters:
424 change_coordinates = no
425 transform_hessian = yes
426 max_kappa2 = 10.000000
427
428 GaussianBasisSet:
429 nbasis = 7
430 nshell = 4
431 nprim = 12
432 name = "STO-3G"
433
434 SCF::compute: energy accuracy = 1.0000000e-07
435
436 integral intermediate storage = 31876 bytes
437 integral cache = 31967676 bytes
438 nuclear repulsion energy = 9.1571164588
439
440 Using symmetric orthogonalization.
441 n(SO): 7
442 Maximum orthogonalization residual = 1.9104
443 Minimum orthogonalization residual = 0.344888
444 733 integrals
445 iter 1 energy = -74.9606724595 delta = 7.72166e-01
446 733 integrals
447 iter 2 energy = -74.9607013451 delta = 1.51388e-03
448 733 integrals
449 iter 3 energy = -74.9607024463 delta = 3.31708e-04
450 733 integrals
451 iter 4 energy = -74.9607024821 delta = 6.73971e-05
452 733 integrals
453 iter 5 energy = -74.9607024827 delta = 1.14850e-05
454 733 integrals
455 iter 6 energy = -74.9607024827 delta = 4.32646e-07
456
457 HOMO is 5 A = -0.386942
458 LUMO is 6 A = 0.592900
459
460 total scf energy = -74.9607024827
461 Natural Population Analysis:
462 n atom charge ne(S) ne(P)
463 1 O -0.404502 3.732558 4.671944
464 2 H 0.202251 0.797749
465 3 H 0.202251 0.797749
466
467 SCF Parameters:
468 maxiter = 40
469 density_reset_frequency = 10
470 level_shift = 0.000000
471
472 CLSCF Parameters:
473 charge = 0
474 ndocc = 5
475 docc = [ 5 ]
476
477 The following keywords in "h2ofrq_scfsto3gc2vfrq.in" were ignored:
478 mpqc:mole:guess_wavefunction:multiplicity
479 mpqc:mole:multiplicity
480
481 CPU Wall
482mpqc: 0.52 0.54
483 NAO: 0.02 0.03
484 vector: 0.02 0.02
485 density: 0.00 0.00
486 evals: 0.00 0.00
487 extrap: 0.01 0.00
488 fock: 0.00 0.01
489 accum: 0.00 0.00
490 ao_gmat: 0.00 0.01
491 start thread: 0.00 0.00
492 stop thread: 0.00 0.00
493 init pmax: 0.00 0.00
494 local data: 0.00 0.00
495 setup: 0.00 0.00
496 sum: 0.00 0.00
497 symm: 0.00 0.00
498 calc: 0.04 0.04
499 vector: 0.04 0.04
500 density: 0.00 0.00
501 evals: 0.00 0.00
502 extrap: 0.00 0.00
503 fock: 0.01 0.00
504 accum: 0.00 0.00
505 ao_gmat: 0.01 0.00
506 start thread: 0.01 0.00
507 stop thread: 0.00 0.00
508 init pmax: 0.00 0.00
509 local data: 0.00 0.00
510 setup: 0.00 0.00
511 sum: 0.00 0.00
512 symm: 0.00 0.00
513 vector: 0.02 0.02
514 density: 0.00 0.00
515 evals: 0.00 0.00
516 extrap: 0.00 0.00
517 fock: 0.01 0.01
518 accum: 0.00 0.00
519 ao_gmat: 0.00 0.01
520 start thread: 0.00 0.00
521 stop thread: 0.00 0.00
522 init pmax: 0.00 0.00
523 local data: 0.00 0.00
524 setup: 0.00 0.00
525 sum: 0.00 0.00
526 symm: 0.01 0.00
527 hessian: 0.33 0.34
528 compute gradient: 0.20 0.20
529 nuc rep: 0.00 0.00
530 one electron gradient: 0.02 0.02
531 overlap gradient: 0.00 0.01
532 two electron gradient: 0.18 0.17
533 contribution: 0.05 0.04
534 start thread: 0.04 0.03
535 stop thread: 0.00 0.00
536 setup: 0.13 0.13
537 vector: 0.13 0.13
538 density: 0.01 0.00
539 evals: 0.01 0.01
540 extrap: 0.03 0.02
541 fock: 0.02 0.04
542 accum: 0.00 0.00
543 ao_gmat: 0.01 0.03
544 start thread: 0.01 0.02
545 stop thread: 0.00 0.00
546 init pmax: 0.00 0.00
547 local data: 0.00 0.00
548 setup: 0.01 0.00
549 sum: 0.00 0.00
550 symm: 0.00 0.00
551 input: 0.12 0.13
552
553 End Time: Sat Apr 6 13:35:46 2002
554
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