source: ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OFRQINPUTS/h2ofrq_scf6311gssc2voptfrq.out

Candidate_v1.7.1 stable v1.7.1
Last change on this file was 398fcd, checked in by Frederik Heber <heber@…>, 9 years ago

Converted validate subfolder into autotest suite.

  • so long only for target check0.
  • Property mode set to 100644
File size: 28.9 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 13:35:37 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_scf6311gssc2voptfrq
39 restart_file = h2ofrq_scf6311gssc2voptfrq.ckpt
40 restart = no
41 checkpoint = no
42 savestate = no
43 do_energy = yes
44 do_gradient = no
45 optimize = yes
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 SCF::compute: gradient accuracy = 1.0000000e-04
124
125 Total Gradient:
126 1 O 0.0000000000 -0.0000000000 0.0142368409
127 2 H 0.0231234203 -0.0000000000 -0.0071184205
128 3 H -0.0231234203 0.0000000000 -0.0071184205
129
130 Max Gradient : 0.0231234203 0.0001000000 no
131 Max Displacement : 0.0781181318 0.0001000000 no
132 Gradient*Displace: 0.0036278335 0.0001000000 no
133
134 taking step of size 0.103474
135
136 CLHF: changing atomic coordinates:
137 Molecular formula: H2O
138 molecule<Molecule>: (
139 symmetry = c1
140 unit = "angstrom"
141 { n atoms geometry }={
142 1 O [ 0.0000000000 -0.0000000000 0.3689983565]
143 2 H [ 0.7426375609 0.0000000000 -0.1844991782]
144 3 H [ -0.7426375609 0.0000000000 -0.1844991782]
145 }
146 )
147 Atomic Masses:
148 15.99491 1.00783 1.00783
149
150 SCF::compute: energy accuracy = 3.1427837e-07
151
152 integral intermediate storage = 260598 bytes
153 integral cache = 31731962 bytes
154 nuclear repulsion energy = 9.4976334040
155
156 Using symmetric orthogonalization.
157 n(SO): 30
158 Maximum orthogonalization residual = 4.58466
159 Minimum orthogonalization residual = 0.0161741
160 127292 integrals
161 iter 1 energy = -76.0340970349 delta = 9.24310e-02
162 127292 integrals
163 iter 2 energy = -76.0462906655 delta = 9.58553e-03
164 127292 integrals
165 iter 3 energy = -76.0464927540 delta = 1.27619e-03
166 127292 integrals
167 iter 4 energy = -76.0465035231 delta = 2.28297e-04
168 127292 integrals
169 iter 5 energy = -76.0465047026 delta = 6.53829e-05
170 127291 integrals
171 iter 6 energy = -76.0465049872 delta = 3.81337e-05
172 127292 integrals
173 iter 7 energy = -76.0465049983 delta = 8.32543e-06
174 127292 integrals
175 iter 8 energy = -76.0465049987 delta = 1.55190e-06
176
177 HOMO is 5 A = -0.501472
178 LUMO is 6 A = 0.154726
179
180 total scf energy = -76.0465049987
181
182 SCF::compute: gradient accuracy = 3.1427837e-05
183
184 Total Gradient:
185 1 O -0.0000000000 0.0000000000 -0.0229746839
186 2 H -0.0136695026 -0.0000000000 0.0114873420
187 3 H 0.0136695026 -0.0000000000 0.0114873420
188
189 Max Gradient : 0.0229746839 0.0001000000 no
190 Max Displacement : 0.0186576097 0.0001000000 no
191 Gradient*Displace: 0.0010005895 0.0001000000 no
192
193 taking step of size 0.039784
194
195 CLHF: changing atomic coordinates:
196 Molecular formula: H2O
197 molecule<Molecule>: (
198 symmetry = c1
199 unit = "angstrom"
200 { n atoms geometry }={
201 1 O [ 0.0000000000 -0.0000000000 0.3765303055]
202 2 H [ 0.7525107435 0.0000000000 -0.1882651527]
203 3 H [ -0.7525107435 0.0000000000 -0.1882651527]
204 }
205 )
206 Atomic Masses:
207 15.99491 1.00783 1.00783
208
209 SCF::compute: energy accuracy = 2.0427764e-07
210
211 integral intermediate storage = 260598 bytes
212 integral cache = 31731962 bytes
213 nuclear repulsion energy = 9.3503989476
214
215 Using symmetric orthogonalization.
216 n(SO): 30
217 Maximum orthogonalization residual = 4.54934
218 Minimum orthogonalization residual = 0.0170561
219 127291 integrals
220 iter 1 energy = -76.0449228033 delta = 8.66066e-02
221 127292 integrals
222 iter 2 energy = -76.0469516607 delta = 4.87048e-03
223 127291 integrals
224 iter 3 energy = -76.0469930779 delta = 7.84335e-04
225 127292 integrals
226 iter 4 energy = -76.0469963091 delta = 1.44699e-04
227 127291 integrals
228 iter 5 energy = -76.0469968335 delta = 4.52050e-05
229 127291 integrals
230 iter 6 energy = -76.0469969623 delta = 2.87539e-05
231 127292 integrals
232 iter 7 energy = -76.0469969658 delta = 4.28621e-06
233 127291 integrals
234 iter 8 energy = -76.0469969659 delta = 9.38308e-07
235
236 HOMO is 5 A = -0.500390
237 LUMO is 6 A = 0.152799
238
239 total scf energy = -76.0469969659
240
241 SCF::compute: gradient accuracy = 2.0427764e-05
242
243 Total Gradient:
244 1 O 0.0000000000 0.0000000000 -0.0017172802
245 2 H 0.0009892888 -0.0000000000 0.0008586401
246 3 H -0.0009892888 -0.0000000000 0.0008586401
247
248 Max Gradient : 0.0017172802 0.0001000000 no
249 Max Displacement : 0.0050049478 0.0001000000 no
250 Gradient*Displace: 0.0000216373 0.0001000000 yes
251
252 taking step of size 0.009528
253
254 CLHF: changing atomic coordinates:
255 Molecular formula: H2O
256 molecule<Molecule>: (
257 symmetry = c1
258 unit = "angstrom"
259 { n atoms geometry }={
260 1 O [ -0.0000000000 -0.0000000000 0.3789409680]
261 2 H [ 0.7498622390 0.0000000000 -0.1894704840]
262 3 H [ -0.7498622390 0.0000000000 -0.1894704840]
263 }
264 )
265 Atomic Masses:
266 15.99491 1.00783 1.00783
267
268 SCF::compute: energy accuracy = 1.9905888e-08
269
270 integral intermediate storage = 260598 bytes
271 integral cache = 31731962 bytes
272 nuclear repulsion energy = 9.3510379540
273
274 Using symmetric orthogonalization.
275 n(SO): 30
276 Maximum orthogonalization residual = 4.5547
277 Minimum orthogonalization residual = 0.016993
278 127291 integrals
279 iter 1 energy = -76.0469396965 delta = 8.82719e-02
280 127292 integrals
281 iter 2 energy = -76.0470093987 delta = 8.45311e-04
282 127292 integrals
283 iter 3 energy = -76.0470108035 delta = 1.41582e-04
284 127292 integrals
285 iter 4 energy = -76.0470108352 delta = 1.84081e-05
286 127292 integrals
287 iter 5 energy = -76.0470108387 delta = 4.98810e-06
288 127292 integrals
289 iter 6 energy = -76.0470108391 delta = 1.31745e-06
290 127292 integrals
291 iter 7 energy = -76.0470108392 delta = 7.10003e-07
292 127292 integrals
293 iter 8 energy = -76.0470108392 delta = 1.07469e-07
294
295 HOMO is 5 A = -0.500589
296 LUMO is 6 A = 0.152655
297
298 total scf energy = -76.0470108392
299
300 SCF::compute: gradient accuracy = 1.9905888e-06
301
302 Total Gradient:
303 1 O -0.0000000000 0.0000000000 -0.0004822524
304 2 H 0.0002793727 0.0000000000 0.0002411262
305 3 H -0.0002793727 -0.0000000000 0.0002411262
306
307 Max Gradient : 0.0004822524 0.0001000000 no
308 Max Displacement : 0.0019723698 0.0001000000 no
309 Gradient*Displace: 0.0000023930 0.0001000000 yes
310
311 taking step of size 0.003740
312
313 CLHF: changing atomic coordinates:
314 Molecular formula: H2O
315 molecule<Molecule>: (
316 symmetry = c1
317 unit = "angstrom"
318 { n atoms geometry }={
319 1 O [ -0.0000000000 -0.0000000000 0.3798853532]
320 2 H [ 0.7488185057 0.0000000000 -0.1899426766]
321 3 H [ -0.7488185057 0.0000000000 -0.1899426766]
322 }
323 )
324 Atomic Masses:
325 15.99491 1.00783 1.00783
326
327 SCF::compute: energy accuracy = 5.6037762e-09
328
329 integral intermediate storage = 260598 bytes
330 integral cache = 31731962 bytes
331 nuclear repulsion energy = 9.3512849433
332
333 Using symmetric orthogonalization.
334 n(SO): 30
335 Maximum orthogonalization residual = 4.55682
336 Minimum orthogonalization residual = 0.0169694
337 127292 integrals
338 iter 1 energy = -76.0470010674 delta = 8.84270e-02
339 127292 integrals
340 iter 2 energy = -76.0470118055 delta = 3.33361e-04
341 127292 integrals
342 iter 3 energy = -76.0470120224 delta = 5.56762e-05
343 127292 integrals
344 iter 4 energy = -76.0470120273 delta = 7.26934e-06
345 127292 integrals
346 iter 5 energy = -76.0470120278 delta = 1.87766e-06
347 127292 integrals
348 iter 6 energy = -76.0470120279 delta = 5.83048e-07
349 127292 integrals
350 iter 7 energy = -76.0470120279 delta = 2.82971e-07
351 127292 integrals
352 iter 8 energy = -76.0470120279 delta = 4.29107e-08
353 127292 integrals
354 iter 9 energy = -76.0470120279 delta = 6.94015e-09
355
356 HOMO is 5 A = -0.500667
357 LUMO is 6 A = 0.152598
358
359 total scf energy = -76.0470120279
360
361 SCF::compute: gradient accuracy = 5.6037762e-07
362
363 Total Gradient:
364 1 O 0.0000000000 0.0000000000 0.0000028297
365 2 H -0.0000022738 -0.0000000000 -0.0000014149
366 3 H 0.0000022738 -0.0000000000 -0.0000014149
367
368 Max Gradient : 0.0000028297 0.0001000000 yes
369 Max Displacement : 0.0000139939 0.0001000000 yes
370 Gradient*Displace: 0.0000000001 0.0001000000 yes
371
372 All convergence criteria have been met.
373 The optimization has converged.
374
375 Value of the MolecularEnergy: -76.0470120279
376
377 The external rank is 6
378 Computing molecular hessian from 6 displacements:
379 Starting at displacement: 0
380 Hessian options:
381 displacement: 0.01 bohr
382 gradient_accuracy: 1e-05 au
383 eliminate_cubic_terms: yes
384 only_totally_symmetric: no
385
386 Beginning displacement 0:
387 Molecule: setting point group to c1
388 Displacement is A1 in c2v. Using point group c1 for displaced molecule.
389
390 SCF::compute: energy accuracy = 1.0000000e-07
391
392 integral intermediate storage = 260598 bytes
393 integral cache = 31731962 bytes
394 nuclear repulsion energy = 9.3512849433
395
396 Using symmetric orthogonalization.
397 n(SO): 30
398 Maximum orthogonalization residual = 4.55682
399 Minimum orthogonalization residual = 0.0169694
400 127292 integrals
401 iter 1 energy = -76.0470120279 delta = 8.85180e-02
402 127292 integrals
403 iter 2 energy = -76.0470120279 delta = 2.05094e-10
404
405 HOMO is 5 A = -0.500667
406 LUMO is 6 A = 0.152598
407
408 total scf energy = -76.0470120279
409
410 SCF::compute: gradient accuracy = 1.0000000e-05
411
412 Total Gradient:
413 1 O 0.0000000000 0.0000000000 0.0000028300
414 2 H -0.0000022737 -0.0000000000 -0.0000014150
415 3 H 0.0000022737 0.0000000000 -0.0000014150
416
417 Beginning displacement 1:
418 Molecule: setting point group to c1
419 Displacement is A1 in c2v. Using point group c1 for displaced molecule.
420
421 SCF::compute: energy accuracy = 1.0000000e-07
422
423 integral intermediate storage = 260598 bytes
424 integral cache = 31731962 bytes
425 nuclear repulsion energy = 9.3132060493
426
427 Using symmetric orthogonalization.
428 n(SO): 30
429 Maximum orthogonalization residual = 4.54545
430 Minimum orthogonalization residual = 0.0172299
431 127291 integrals
432 iter 1 energy = -76.0468405241 delta = 8.81013e-02
433 127292 integrals
434 iter 2 energy = -76.0469756826 delta = 1.09284e-03
435 127291 integrals
436 iter 3 energy = -76.0469781903 delta = 1.66348e-04
437 127292 integrals
438 iter 4 energy = -76.0469783679 delta = 3.15873e-05
439 127291 integrals
440 iter 5 energy = -76.0469783967 delta = 1.01436e-05
441 127291 integrals
442 iter 6 energy = -76.0469784035 delta = 6.35550e-06
443 127292 integrals
444 iter 7 energy = -76.0469784037 delta = 1.03179e-06
445 127291 integrals
446 iter 8 energy = -76.0469784037 delta = 2.09220e-07
447
448 HOMO is 5 A = -0.500317
449 LUMO is 6 A = 0.152145
450
451 total scf energy = -76.0469784037
452
453 SCF::compute: gradient accuracy = 1.0000000e-05
454
455 Total Gradient:
456 1 O 0.0000000000 0.0000000000 0.0047866528
457 2 H 0.0038689101 -0.0000000000 -0.0023933264
458 3 H -0.0038689101 0.0000000000 -0.0023933264
459
460 Beginning displacement 2:
461 Molecule: setting point group to c1
462 Displacement is A1 in c2v. Using point group c1 for displaced molecule.
463
464 SCF::compute: energy accuracy = 1.0000000e-07
465
466 integral intermediate storage = 260598 bytes
467 integral cache = 31731962 bytes
468 nuclear repulsion energy = 9.3218788997
469
470 Using symmetric orthogonalization.
471 n(SO): 30
472 Maximum orthogonalization residual = 4.55541
473 Minimum orthogonalization residual = 0.017094
474 127292 integrals
475 iter 1 energy = -76.0468288673 delta = 8.83751e-02
476 127292 integrals
477 iter 2 energy = -76.0469792980 delta = 1.08125e-03
478 127292 integrals
479 iter 3 energy = -76.0469821446 delta = 1.78338e-04
480 127292 integrals
481 iter 4 energy = -76.0469821929 delta = 2.41554e-05
482 127292 integrals
483 iter 5 energy = -76.0469821979 delta = 4.20224e-06
484 127292 integrals
485 iter 6 energy = -76.0469821993 delta = 2.97390e-06
486 127292 integrals
487 iter 7 energy = -76.0469821995 delta = 1.00699e-06
488 127292 integrals
489 iter 8 energy = -76.0469821995 delta = 1.78295e-07
490
491 HOMO is 5 A = -0.500668
492 LUMO is 6 A = 0.152034
493
494 total scf energy = -76.0469821995
495
496 SCF::compute: gradient accuracy = 1.0000000e-05
497
498 Total Gradient:
499 1 O 0.0000000000 0.0000000000 0.0055841511
500 2 H 0.0020515954 -0.0000000000 -0.0027920756
501 3 H -0.0020515954 -0.0000000000 -0.0027920756
502
503 Beginning displacement 3:
504 Molecule: setting point group to c1
505 Displacement is A1 in c2v. Using point group c1 for displaced molecule.
506
507 SCF::compute: energy accuracy = 1.0000000e-07
508
509 integral intermediate storage = 260598 bytes
510 integral cache = 31731962 bytes
511 nuclear repulsion energy = 9.3896669540
512
513 Using symmetric orthogonalization.
514 n(SO): 30
515 Maximum orthogonalization residual = 4.56822
516 Minimum orthogonalization residual = 0.0167128
517 127292 integrals
518 iter 1 energy = -76.0464537794 delta = 8.97313e-02
519 127292 integrals
520 iter 2 energy = -76.0469655920 delta = 2.90654e-03
521 127291 integrals
522 iter 3 energy = -76.0469768066 delta = 4.54210e-04
523 127292 integrals
524 iter 4 energy = -76.0469776370 delta = 7.73945e-05
525 127292 integrals
526 iter 5 energy = -76.0469777488 delta = 2.26642e-05
527 127292 integrals
528 iter 6 energy = -76.0469777773 delta = 1.34190e-05
529 127292 integrals
530 iter 7 energy = -76.0469777782 delta = 2.15244e-06
531 127292 integrals
532 iter 8 energy = -76.0469777783 delta = 4.87724e-07
533
534 HOMO is 5 A = -0.501020
535 LUMO is 6 A = 0.153046
536
537 total scf energy = -76.0469777783
538
539 SCF::compute: gradient accuracy = 1.0000000e-05
540
541 Total Gradient:
542 1 O -0.0000000000 0.0000000000 -0.0049271551
543 2 H -0.0039692149 -0.0000000000 0.0024635776
544 3 H 0.0039692149 -0.0000000000 0.0024635776
545
546 Beginning displacement 4:
547 Molecule: setting point group to c1
548 Displacement is A1 in c2v. Using point group c1 for displaced molecule.
549
550 SCF::compute: energy accuracy = 1.0000000e-07
551
552 integral intermediate storage = 260598 bytes
553 integral cache = 31731962 bytes
554 nuclear repulsion energy = 9.3805762961
555
556 Using symmetric orthogonalization.
557 n(SO): 30
558 Maximum orthogonalization residual = 4.55818
559 Minimum orthogonalization residual = 0.0168523
560 127291 integrals
561 iter 1 energy = -76.0468243456 delta = 8.86838e-02
562 127292 integrals
563 iter 2 energy = -76.0469793763 delta = 1.11194e-03
564 127291 integrals
565 iter 3 energy = -76.0469822684 delta = 1.79460e-04
566 127292 integrals
567 iter 4 energy = -76.0469823161 delta = 2.45573e-05
568 127292 integrals
569 iter 5 energy = -76.0469823217 delta = 4.24584e-06
570 127291 integrals
571 iter 6 energy = -76.0469823230 delta = 3.04770e-06
572 127292 integrals
573 iter 7 energy = -76.0469823232 delta = 9.75654e-07
574 127291 integrals
575 iter 8 energy = -76.0469823232 delta = 1.85269e-07
576
577 HOMO is 5 A = -0.500666
578 LUMO is 6 A = 0.153158
579
580 total scf energy = -76.0469823232
581
582 SCF::compute: gradient accuracy = 1.0000000e-05
583
584 Total Gradient:
585 1 O 0.0000000000 0.0000000000 -0.0055845592
586 2 H -0.0021149241 -0.0000000000 0.0027922796
587 3 H 0.0021149241 -0.0000000000 0.0027922796
588
589 Beginning displacement 5:
590 Displacement is B1 in c2v. Using point group c1 for displaced molecule.
591
592 SCF::compute: energy accuracy = 1.0000000e-07
593
594 integral intermediate storage = 260598 bytes
595 integral cache = 31731962 bytes
596 nuclear repulsion energy = 9.3515775761
597
598 Using symmetric orthogonalization.
599 n(SO): 30
600 Maximum orthogonalization residual = 4.55683
601 Minimum orthogonalization residual = 0.0169602
602 127292 integrals
603 iter 1 energy = -76.0464233630 delta = 8.78889e-02
604 127292 integrals
605 iter 2 energy = -76.0469292283 delta = 2.13325e-03
606 127291 integrals
607 iter 3 energy = -76.0469393307 delta = 3.47847e-04
608 127292 integrals
609 iter 4 energy = -76.0469400429 delta = 5.95281e-05
610 127292 integrals
611 iter 5 energy = -76.0469401291 delta = 1.74652e-05
612 127292 integrals
613 iter 6 energy = -76.0469401480 delta = 9.09239e-06
614 127292 integrals
615 iter 7 energy = -76.0469401490 delta = 2.14688e-06
616 127292 integrals
617 iter 8 energy = -76.0469401491 delta = 4.41606e-07
618
619 HOMO is 5 A = -0.500671
620 LUMO is 6 A = 0.152584
621
622 total scf energy = -76.0469401491
623
624 SCF::compute: gradient accuracy = 1.0000000e-05
625
626 Total Gradient:
627 1 O 0.0107469945 0.0000000000 -0.0001763155
628 2 H -0.0054663155 -0.0000000000 0.0041777679
629 3 H -0.0052806791 0.0000000000 -0.0040014524
630 The external rank is 6
631
632 Frequencies (cm-1; negative is imaginary):
633 A1
634 1 4142.29
635 2 1750.70
636
637 B1
638 3 4237.73
639
640 THERMODYNAMIC ANALYSIS:
641
642 Contributions to the nonelectronic enthalpy at 298.15 K:
643 kJ/mol kcal/mol
644 E0vib = 60.5952 14.4826
645 Evib(T) = 0.0045 0.0011
646 Erot(T) = 3.7185 0.8887
647 Etrans(T) = 3.7185 0.8887
648 PV(T) = 2.4790 0.5925
649 Total nonelectronic enthalpy:
650 H_nonel(T) = 70.5156 16.8536
651
652 Contributions to the entropy at 298.15 K and 1.0 atm:
653 J/(mol*K) cal/(mol*K)
654 S_trans(T,P) = 144.8020 34.6085
655 S_rot(T) = 43.2464 10.3361
656 S_vib(T) = 0.0168 0.0040
657 S_el = 0.0000 0.0000
658 Total entropy:
659 S_total(T,P) = 188.0652 44.9487
660
661 Various data used for thermodynamic analysis:
662
663 Nonlinear molecule
664 Principal moments of inertia (amu*angstrom^2): 0.58124, 1.13023, 1.71148
665 Point group: c2v
666 Order of point group: 4
667 Rotational symmetry number: 2
668 Rotational temperatures (K): 41.7283, 21.4595, 14.1715
669 Electronic degeneracy: 1
670
671 Function Parameters:
672 value_accuracy = 9.098022e-08 (1.000000e-07)
673 gradient_accuracy = 9.098022e-06 (5.603776e-07)
674 hessian_accuracy = 0.000000e+00 (1.000000e-04) (computed)
675
676 Molecular Coordinates:
677 IntMolecularCoor Parameters:
678 update_bmat = no
679 scale_bonds = 1
680 scale_bends = 1
681 scale_tors = 1
682 scale_outs = 1
683 symmetry_tolerance = 1.000000e-05
684 simple_tolerance = 1.000000e-03
685 coordinate_tolerance = 1.000000e-07
686 have_fixed_values = 0
687 max_update_steps = 100
688 max_update_disp = 0.500000
689 have_fixed_values = 0
690
691 Molecular formula: H2O
692 molecule<Molecule>: (
693 symmetry = c1
694 unit = "angstrom"
695 { n atoms geometry }={
696 1 O [ -0.0000000000 -0.0000000000 0.3798853532]
697 2 H [ 0.7488185057 0.0000000000 -0.1899426766]
698 3 H [ -0.7488185057 0.0000000000 -0.1899426766]
699 }
700 )
701 Atomic Masses:
702 15.99491 1.00783 1.00783
703
704 Bonds:
705 STRE s1 0.94097 1 2 O-H
706 STRE s2 0.94097 1 3 O-H
707 Bends:
708 BEND b1 105.45995 2 1 3 H-O-H
709
710 SymmMolecularCoor Parameters:
711 change_coordinates = no
712 transform_hessian = yes
713 max_kappa2 = 10.000000
714
715 GaussianBasisSet:
716 nbasis = 30
717 nshell = 13
718 nprim = 24
719 name = "6-311G**"
720
721 SCF::compute: energy accuracy = 1.0000000e-07
722
723 integral intermediate storage = 260598 bytes
724 integral cache = 31731962 bytes
725 nuclear repulsion energy = 9.3512849433
726
727 Using symmetric orthogonalization.
728 n(SO): 30
729 Maximum orthogonalization residual = 4.55682
730 Minimum orthogonalization residual = 0.0169694
731 127292 integrals
732 iter 1 energy = -76.0466936130 delta = 8.85297e-02
733 127292 integrals
734 iter 2 energy = -76.0470059807 delta = 1.20387e-03
735 127291 integrals
736 iter 3 energy = -76.0470115250 delta = 1.89058e-04
737 127292 integrals
738 iter 4 energy = -76.0470119693 delta = 3.35859e-05
739 127292 integrals
740 iter 5 energy = -76.0470120215 delta = 1.12534e-05
741 127291 integrals
742 iter 6 energy = -76.0470120276 delta = 4.47877e-06
743 127292 integrals
744 iter 7 energy = -76.0470120279 delta = 1.01241e-06
745 127287 integrals
746 iter 8 energy = -76.0470120279 delta = 2.24733e-07
747
748 HOMO is 5 A = -0.500667
749 LUMO is 6 A = 0.152598
750
751 total scf energy = -76.0470120279
752 Natural Population Analysis:
753 n atom charge ne(S) ne(P) ne(D)
754 1 O -0.891932 3.729839 5.153844 0.008249
755 2 H 0.445966 0.551118 0.002917
756 3 H 0.445966 0.551118 0.002917
757
758 SCF Parameters:
759 maxiter = 40
760 density_reset_frequency = 10
761 level_shift = 0.000000
762
763 CLSCF Parameters:
764 charge = 0
765 ndocc = 5
766 docc = [ 5 ]
767
768 The following keywords in "h2ofrq_scf6311gssc2voptfrq.in" were ignored:
769 mpqc:mole:guess_wavefunction:multiplicity
770 mpqc:mole:multiplicity
771
772 CPU Wall
773mpqc: 6.02 6.61
774 NAO: 0.26 0.26
775 vector: 0.24 0.24
776 density: 0.00 0.00
777 evals: 0.03 0.01
778 extrap: 0.02 0.01
779 fock: 0.16 0.18
780 accum: 0.00 0.00
781 ao_gmat: 0.16 0.18
782 start thread: 0.15 0.15
783 stop thread: 0.00 0.02
784 init pmax: 0.00 0.00
785 local data: 0.00 0.00
786 setup: 0.00 0.00
787 sum: 0.00 0.00
788 symm: 0.00 0.00
789 calc: 2.63 2.91
790 compute gradient: 1.41 1.59
791 nuc rep: 0.00 0.00
792 one electron gradient: 0.10 0.10
793 overlap gradient: 0.04 0.03
794 two electron gradient: 1.26 1.45
795 contribution: 0.75 0.94
796 start thread: 0.74 0.74
797 stop thread: 0.00 0.19
798 setup: 0.51 0.52
799 vector: 1.20 1.30
800 density: 0.03 0.02
801 evals: 0.06 0.07
802 extrap: 0.08 0.07
803 fock: 0.85 0.94
804 accum: 0.00 0.00
805 ao_gmat: 0.81 0.91
806 start thread: 0.81 0.80
807 stop thread: 0.00 0.10
808 init pmax: 0.00 0.00
809 local data: 0.02 0.01
810 setup: 0.00 0.00
811 sum: 0.00 0.00
812 symm: 0.01 0.01
813 vector: 0.02 0.02
814 density: 0.01 0.00
815 evals: 0.00 0.00
816 extrap: 0.00 0.00
817 fock: 0.01 0.01
818 accum: 0.00 0.00
819 ao_gmat: 0.01 0.01
820 start thread: 0.01 0.00
821 stop thread: 0.00 0.00
822 init pmax: 0.00 0.00
823 local data: 0.00 0.00
824 setup: 0.00 0.00
825 sum: 0.00 0.00
826 symm: 0.00 0.00
827 hessian: 2.99 3.29
828 compute gradient: 1.68 1.91
829 nuc rep: 0.00 0.00
830 one electron gradient: 0.13 0.12
831 overlap gradient: 0.04 0.04
832 two electron gradient: 1.51 1.75
833 contribution: 0.90 1.13
834 start thread: 0.89 0.89
835 stop thread: 0.00 0.23
836 setup: 0.61 0.62
837 vector: 1.30 1.37
838 density: 0.02 0.02
839 evals: 0.09 0.07
840 extrap: 0.08 0.07
841 fock: 0.93 1.01
842 accum: 0.00 0.00
843 ao_gmat: 0.89 0.97
844 start thread: 0.88 0.85
845 stop thread: 0.00 0.11
846 init pmax: 0.02 0.00
847 local data: 0.00 0.01
848 setup: 0.00 0.00
849 sum: 0.00 0.00
850 symm: 0.01 0.02
851 input: 0.13 0.14
852
853 End Time: Sat Apr 6 13:35:44 2002
854
Note: See TracBrowser for help on using the repository browser.