source: tests/JobMarket/pre/BondFragment04.out@ 1ca493a

Candidate_v1.7.0 stable
Last change on this file since 1ca493a was 004d5c, checked in by Frederik Heber <heber@…>, 13 years ago

Removed JobMarket as it is now in its own repository.

  • added ax_jobmarket.m4.
  • added check to configure.ac
  • Removed libraries libJobMarket... in Makefile.am's, replaced by JobMarket_..._LIBS.
  • changed some includes that now required JobMarket/ prefix.

Larger change to get JobMarket including its tests out of MoleCuilder:

  • configure has new enable-switch for JobMarket. Only then, we tests for its presence and usability (and also for boost::asio).
  • I do not know how to check for AM_CONDITIONAL or config.h values properly in a shell. Hence, I moved all regression tests dealing with the JobMarket into their own folder tests/JobMarket with depends on CONDJOBMARKET whether its included or not, similar to tests/Python.
  • TESTFIX: regression tests moved to tests/JobMarket have their paths changed.
  • FragmentationAutomationAction is now conditionally compiled in as well.
  • some Makefile.am's changed because we now have JobMarket_CFLAGS and _LIBS similar CodePatterns.
  • We use boost::preprocessor to add it dependently on HAVE_JOBMARKET to src/Actions/GlobalListOfActions.
  • TESTFIX: The former required a small change to CodeChecks test testsuite-globallistofactions_hpp as we can check no longer for the action name within brackets there.
  • FIX: I removed some unnecessary includes (defs.hpp) from MPQCCommandJob...hpp into the .cpp files.
  • Property mode set to 100644
File size: 37.9 KB
RevLine 
[23d10f]1
2 MPQC: Massively Parallel Quantum Chemistry
3 Version 2.3.1
4
5 Machine: i686-pc-linux-gnu
6 User: heber@Atlas
7 Start Time: Sat Apr 21 15:46:51 2012
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/heber/install/share/mpqc/2.3.1/atominfo.kv.
17 Reading file /home/heber/install/share/mpqc/2.3.1/basis/3-21g.kv.
18
19 CLSCF::init: total charge = 0
20
21 docc = [ 5 ]
22 nbasis = 17
23
24 Molecular formula CH4
25
26 MPQC options:
27 matrixkit = <ReplSCMatrixKit>
28 filename = BondFragment04
29 restart_file = BondFragment04.ckpt
30 restart = yes
31 checkpoint = yes
32 savestate = no
33 do_energy = yes
34 do_gradient = yes
35 optimize = no
36 write_pdb = no
37 print_mole = yes
38 print_timings = yes
39
40 SCF::compute: energy accuracy = 1.0000000e-08
41
42 nuclear repulsion energy = 13.4353379490
43
44 integral intermediate storage = 25746 bytes
45 integral cache = 31971806 bytes
46 Starting from core Hamiltonian guess
47
48 Using symmetric orthogonalization.
49 n(basis): 17
50 Maximum orthogonalization residual = 4.01935
51 Minimum orthogonalization residual = 0.0337148
52 Beginning iterations. Basis is 3-21G.
53 14142 integrals
54 iter 1 energy = -39.7763906371 delta = 1.97161e-01
55 14163 integrals
56 iter 2 energy = -39.9543190655 delta = 6.50954e-02
57 14118 integrals
58 iter 3 energy = -39.9740428226 delta = 2.35287e-02
59 14163 integrals
60 iter 4 energy = -39.9766949974 delta = 4.61447e-03
61 14142 integrals
62 iter 5 energy = -39.9767385603 delta = 1.46117e-03
63 14163 integrals
64 iter 6 energy = -39.9767398287 delta = 2.30994e-04
65 14163 integrals
66 iter 7 energy = -39.9767398340 delta = 1.67153e-05
67 14112 integrals
68 iter 8 energy = -39.9767398348 delta = 1.76494e-06
69 14163 integrals
70 iter 9 energy = -39.9767398341 delta = 9.76570e-08
71
72 HOMO is 5 A = -0.542943
73 LUMO is 6 A = 0.294773
74
75 total scf energy = -39.9767398341
76
77 SCF::compute: gradient accuracy = 1.0000000e-06
78
79 Total Gradient:
80 1 H -0.0041558228 0.0029427492 -0.0000000000
81 2 H -0.0000011697 -0.0029423410 0.0041660107
82 3 H -0.0000011697 -0.0029423410 -0.0041660107
83 4 H 0.0041556030 0.0029444739 -0.0000000000
84 5 C 0.0000025591 -0.0000025412 0.0000000000
85
86 Value of the MolecularEnergy: -39.9767398341
87
88
89 Gradient of the MolecularEnergy:
90 1 -0.0041558228
91 2 0.0029427492
92 3 -0.0000000000
93 4 -0.0000011697
94 5 -0.0029423410
95 6 0.0041660107
96 7 -0.0000011697
97 8 -0.0029423410
98 9 -0.0041660107
99 10 0.0041556030
100 11 0.0029444739
101 12 -0.0000000000
102 13 0.0000025591
103 14 -0.0000025412
104 15 0.0000000000
105
106 The external rank is 6
107 Computing molecular hessian from 19 displacements:
108 Starting at displacement: 0
109 Hessian options:
110 displacement: 0.0100000000 bohr
111 gradient_accuracy: 0.0000100000 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 nuclear repulsion energy = 13.4353379490
122
123 integral intermediate storage = 25746 bytes
124 integral cache = 31971806 bytes
125 Using symmetric orthogonalization.
126 n(basis): 17
127 Maximum orthogonalization residual = 4.0193456822
128 Minimum orthogonalization residual = 0.0337147792
129 Beginning iterations. Basis is 3-21G.
130 14142 integrals
131 iter 1 energy = -39.9767361553 delta = 2.05397e-01
132 14163 integrals
133 iter 2 energy = -39.9767398338 delta = 1.86299e-06
134 14163 integrals
135 iter 3 energy = -39.9767398340 delta = 8.54426e-07
136 14163 integrals
137 iter 4 energy = -39.9767398340 delta = 2.57059e-07
138 14163 integrals
139 iter 5 energy = -39.9767398340 delta = 2.19361e-07
140 14163 integrals
141 iter 6 energy = -39.9767398341 delta = 1.28729e-07
142 14163 integrals
143 iter 7 energy = -39.9767398341 delta = 4.06889e-07
144
145 HOMO is 5 A = -0.542943
146 LUMO is 6 A = 0.294773
147
148 total scf energy = -39.9767398341
149
150 SCF::compute: gradient accuracy = 1.0000000e-05
151
152 Total Gradient:
153 1 H -0.0041558233 0.0029427496 -0.0000000000
154 2 H -0.0000011697 -0.0029423413 0.0041660112
155 3 H -0.0000011697 -0.0029423413 -0.0041660112
156 4 H 0.0041556035 0.0029444742 -0.0000000000
157 5 C 0.0000025591 -0.0000025412 -0.0000000000
158
159 Beginning displacement 1:
160 Molecule: setting point group to c1
161 Displacement is A in c1. Using point group c1 for displaced molecule.
162
163 SCF::compute: energy accuracy = 1.0000000e-07
164
165 nuclear repulsion energy = 13.4393590052
166
167 integral intermediate storage = 25746 bytes
168 integral cache = 31971806 bytes
169 Using symmetric orthogonalization.
170 n(basis): 17
171 Maximum orthogonalization residual = 4.0204353926
172 Minimum orthogonalization residual = 0.0336781380
173 Beginning iterations. Basis is 3-21G.
174 14134 integrals
175 iter 1 energy = -39.9766937118 delta = 2.05427e-01
176 14163 integrals
177 iter 2 energy = -39.9767194977 delta = 6.33268e-04
178 14150 integrals
179 iter 3 energy = -39.9767213004 delta = 1.91476e-04
180 14131 integrals
181 iter 4 energy = -39.9767214742 delta = 7.07395e-05
182 14163 integrals
183 iter 5 energy = -39.9767214779 delta = 1.21306e-05
184 14140 integrals
185 iter 6 energy = -39.9767214784 delta = 4.65354e-06
186 14163 integrals
187 iter 7 energy = -39.9767214784 delta = 1.48446e-07
188
189 HOMO is 5 A = -0.541921
190 LUMO is 6 A = 0.294846
191
192 total scf energy = -39.9767214784
193
194 SCF::compute: gradient accuracy = 1.0000000e-05
195
196 Total Gradient:
197 1 H -0.0050332755 0.0034293877 -0.0001816425
198 2 H -0.0000878157 -0.0034854016 0.0051141920
199 3 H -0.0001612279 -0.0033663716 -0.0052360313
200 4 H 0.0007163785 0.0005505970 -0.0001051346
201 5 C 0.0045659404 0.0028717886 0.0004086164
202
203 Beginning displacement 2:
204 Molecule: setting point group to c1
205 Displacement is A in c1. Using point group c1 for displaced molecule.
206
207 SCF::compute: energy accuracy = 1.0000000e-07
208
209 nuclear repulsion energy = 13.4271663613
210
211 integral intermediate storage = 25746 bytes
212 integral cache = 31971806 bytes
213 Using symmetric orthogonalization.
214 n(basis): 17
215 Maximum orthogonalization residual = 4.0171094294
216 Minimum orthogonalization residual = 0.0337855813
217 Beginning iterations. Basis is 3-21G.
218 14126 integrals
219 iter 1 energy = -39.9766463529 delta = 2.05321e-01
220 14163 integrals
221 iter 2 energy = -39.9766921676 delta = 9.32954e-04
222 14140 integrals
223 iter 3 energy = -39.9766958601 delta = 2.82364e-04
224 14117 integrals
225 iter 4 energy = -39.9766962030 delta = 9.68521e-05
226 14163 integrals
227 iter 5 energy = -39.9766962209 delta = 2.48356e-05
228 14132 integrals
229 iter 6 energy = -39.9766962219 delta = 7.39324e-06
230 14163 integrals
231 iter 7 energy = -39.9766962221 delta = 2.39999e-07
232
233 HOMO is 5 A = -0.541728
234 LUMO is 6 A = 0.294586
235
236 total scf energy = -39.9766962221
237
238 SCF::compute: gradient accuracy = 1.0000000e-05
239
240 Total Gradient:
241 1 H -0.0022757232 0.0022313458 -0.0003855220
242 2 H 0.0005727921 -0.0042616800 0.0055177246
243 3 H 0.0000368556 -0.0036133037 -0.0048477555
244 4 H 0.0048524205 0.0036313975 0.0001442207
245 5 C -0.0031863450 0.0020122404 -0.0004286678
246
247 Beginning displacement 3:
248 Molecule: setting point group to c1
249 Displacement is A in c1. Using point group c1 for displaced molecule.
250
251 SCF::compute: energy accuracy = 1.0000000e-07
252
253 nuclear repulsion energy = 13.4338890134
254
255 integral intermediate storage = 25746 bytes
256 integral cache = 31971806 bytes
257 Using symmetric orthogonalization.
258 n(basis): 17
259 Maximum orthogonalization residual = 4.0189566666
260 Minimum orthogonalization residual = 0.0337278956
261 Beginning iterations. Basis is 3-21G.
262 14134 integrals
263 iter 1 energy = -39.9766937439 delta = 2.05442e-01
264 14163 integrals
265 iter 2 energy = -39.9767144472 delta = 6.20833e-04
266 14151 integrals
267 iter 3 energy = -39.9767160285 delta = 1.89225e-04
268 14133 integrals
269 iter 4 energy = -39.9767161697 delta = 6.52830e-05
270 14163 integrals
271 iter 5 energy = -39.9767161829 delta = 1.49721e-05
272 14133 integrals
273 iter 6 energy = -39.9767161835 delta = 4.43673e-06
274 14163 integrals
275 iter 7 energy = -39.9767161833 delta = 1.50699e-07
276
277 HOMO is 5 A = -0.541149
278 LUMO is 6 A = 0.294736
279
280 total scf energy = -39.9767161833
281
282 SCF::compute: gradient accuracy = 1.0000000e-05
283
284 Total Gradient:
285 1 H -0.0037190478 0.0028945013 -0.0002527696
286 2 H 0.0003486478 -0.0018746671 0.0031481956
287 3 H 0.0005711294 -0.0025347863 -0.0048116402
288 4 H 0.0058413491 0.0037416180 -0.0004761867
289 5 C -0.0030420784 -0.0022266657 0.0023924009
290
291 Beginning displacement 4:
292 Molecule: setting point group to c1
293 Displacement is A in c1. Using point group c1 for displaced molecule.
294
295 SCF::compute: energy accuracy = 1.0000000e-07
296
297 nuclear repulsion energy = 13.4570382569
298
299 integral intermediate storage = 25746 bytes
300 integral cache = 31971806 bytes
301 Using symmetric orthogonalization.
302 n(basis): 17
303 Maximum orthogonalization residual = 4.0252765165
304 Minimum orthogonalization residual = 0.0335259690
305 Beginning iterations. Basis is 3-21G.
306 14142 integrals
307 iter 1 energy = -39.9767526479 delta = 2.05557e-01
308 14163 integrals
309 iter 2 energy = -39.9767861282 delta = 8.24728e-04
310 14163 integrals
311 iter 3 energy = -39.9767879903 delta = 2.19903e-04
312 14163 integrals
313 iter 4 energy = -39.9767881779 delta = 5.29378e-05
314 14163 integrals
315 iter 5 energy = -39.9767882003 delta = 2.73879e-05
316 14135 integrals
317 iter 6 energy = -39.9767882014 delta = 5.95657e-06
318 14163 integrals
319 iter 7 energy = -39.9767882010 delta = 1.92494e-07
320
321 HOMO is 5 A = -0.542965
322 LUMO is 6 A = 0.295242
323
324 total scf energy = -39.9767882010
325
326 SCF::compute: gradient accuracy = 1.0000000e-05
327
328 Total Gradient:
329 1 H -0.0012756783 0.0007145385 -0.0000881746
330 2 H -0.0001858870 -0.0027127896 0.0039483792
331 3 H -0.0001444975 -0.0024119761 -0.0037432778
332 4 H 0.0038162643 0.0027425471 -0.0001308683
333 5 C -0.0022102015 0.0016676801 0.0000139415
334
335 Beginning displacement 5:
336 Molecule: setting point group to c1
337 Displacement is A in c1. Using point group c1 for displaced molecule.
338
339 SCF::compute: energy accuracy = 1.0000000e-07
340
341 nuclear repulsion energy = 13.4377888310
342
343 integral intermediate storage = 25746 bytes
344 integral cache = 31971806 bytes
345 Using symmetric orthogonalization.
346 n(basis): 17
347 Maximum orthogonalization residual = 4.0200018732
348 Minimum orthogonalization residual = 0.0336924836
349 Beginning iterations. Basis is 3-21G.
350 14134 integrals
351 iter 1 energy = -39.9766542295 delta = 2.05280e-01
352 14163 integrals
353 iter 2 energy = -39.9767055366 delta = 9.57613e-04
354 14146 integrals
355 iter 3 energy = -39.9767089917 delta = 2.75687e-04
356 14163 integrals
357 iter 4 energy = -39.9767093105 delta = 8.10568e-05
358 14150 integrals
359 iter 5 energy = -39.9767093505 delta = 3.30852e-05
360 14163 integrals
361 iter 6 energy = -39.9767093518 delta = 7.83910e-06
362 14163 integrals
363 iter 7 energy = -39.9767093518 delta = 2.28746e-07
364
365 HOMO is 5 A = -0.541401
366 LUMO is 6 A = 0.294810
367
368 total scf energy = -39.9767093518
369
370 SCF::compute: gradient accuracy = 1.0000000e-05
371
372 Total Gradient:
373 1 H -0.0042631825 0.0032606558 0.0004613242
374 2 H -0.0000479006 -0.0043508575 0.0066405872
375 3 H 0.0002899766 -0.0007208305 -0.0009233825
376 4 H 0.0042730177 0.0030932694 0.0001182079
377 5 C -0.0002519111 -0.0012822373 -0.0062967368
378
379 Beginning displacement 6:
380 Molecule: setting point group to c1
381 Displacement is A in c1. Using point group c1 for displaced molecule.
382
383 SCF::compute: energy accuracy = 1.0000000e-07
384
385 nuclear repulsion energy = 13.4405913331
386
387 integral intermediate storage = 25746 bytes
388 integral cache = 31971806 bytes
389 Using symmetric orthogonalization.
390 n(basis): 17
391 Maximum orthogonalization residual = 4.0207796987
392 Minimum orthogonalization residual = 0.0336692526
393 Beginning iterations. Basis is 3-21G.
394 14134 integrals
395 iter 1 energy = -39.9767109491 delta = 2.05419e-01
396 14163 integrals
397 iter 2 energy = -39.9767379056 delta = 6.82821e-04
398 14155 integrals
399 iter 3 energy = -39.9767399135 delta = 2.10984e-04
400 14134 integrals
401 iter 4 energy = -39.9767401026 delta = 8.05588e-05
402 14163 integrals
403 iter 5 energy = -39.9767401075 delta = 1.05971e-05
404 14137 integrals
405 iter 6 energy = -39.9767401080 delta = 3.79260e-06
406 14163 integrals
407 iter 7 energy = -39.9767401079 delta = 1.61826e-07
408
409 HOMO is 5 A = -0.541929
410 LUMO is 6 A = 0.294882
411
412 total scf energy = -39.9767401079
413
414 SCF::compute: gradient accuracy = 1.0000000e-05
415
416 Total Gradient:
417 1 H -0.0054272607 0.0037110638 -0.0005170682
418 2 H 0.0003174233 -0.0023126139 0.0036299563
419 3 H -0.0005672810 -0.0014181601 -0.0025004012
420 4 H 0.0044013151 0.0031659310 0.0003758509
421 5 C 0.0012758033 -0.0031462208 -0.0009883379
422
423 Beginning displacement 7:
424 Molecule: setting point group to c1
425 Displacement is A in c1. Using point group c1 for displaced molecule.
426
427 SCF::compute: energy accuracy = 1.0000000e-07
428
429 nuclear repulsion energy = 13.4169295541
430
431 integral intermediate storage = 25746 bytes
432 integral cache = 31971806 bytes
433 Using symmetric orthogonalization.
434 n(basis): 17
435 Maximum orthogonalization residual = 4.0143184433
436 Minimum orthogonalization residual = 0.0338747720
437 Beginning iterations. Basis is 3-21G.
438 14126 integrals
439 iter 1 energy = -39.9766600986 delta = 2.05242e-01
440 14163 integrals
441 iter 2 energy = -39.9766694283 delta = 6.86055e-04
442 14142 integrals
443 iter 3 energy = -39.9766705235 delta = 1.61968e-04
444 14163 integrals
445 iter 4 energy = -39.9766706481 delta = 3.68050e-05
446 14147 integrals
447 iter 5 energy = -39.9766706597 delta = 1.70792e-05
448 14119 integrals
449 iter 6 energy = -39.9766706602 delta = 4.79374e-06
450 14163 integrals
451 iter 7 energy = -39.9766706601 delta = 1.55682e-07
452
453 HOMO is 5 A = -0.541948
454 LUMO is 6 A = 0.294363
455
456 total scf energy = -39.9766706601
457
458 SCF::compute: gradient accuracy = 1.0000000e-05
459
460 Total Gradient:
461 1 H -0.0047173243 0.0032439052 0.0001660121
462 2 H -0.0002848599 -0.0032221983 0.0055950282
463 3 H -0.0003061251 -0.0030673437 -0.0050190032
464 4 H 0.0051906114 0.0039977698 0.0001888169
465 5 C 0.0001176979 -0.0009521330 -0.0009308540
466
467 Beginning displacement 8:
468 Molecule: setting point group to c1
469 Displacement is A in c1. Using point group c1 for displaced molecule.
470
471 SCF::compute: energy accuracy = 1.0000000e-07
472
473 nuclear repulsion energy = 13.4394004976
474
475 integral intermediate storage = 25746 bytes
476 integral cache = 31971806 bytes
477 Using symmetric orthogonalization.
478 n(basis): 17
479 Maximum orthogonalization residual = 4.0204666228
480 Minimum orthogonalization residual = 0.0336797113
481 Beginning iterations. Basis is 3-21G.
482 14134 integrals
483 iter 1 energy = -39.9767181912 delta = 2.05547e-01
484 14163 integrals
485 iter 2 energy = -39.9767363702 delta = 7.77533e-04
486 14159 integrals
487 iter 3 energy = -39.9767377912 delta = 2.06987e-04
488 14163 integrals
489 iter 4 energy = -39.9767379411 delta = 4.65616e-05
490 14158 integrals
491 iter 5 energy = -39.9767379547 delta = 2.37017e-05
492 14163 integrals
493 iter 6 energy = -39.9767379552 delta = 4.58062e-06
494 14163 integrals
495 iter 7 energy = -39.9767379552 delta = 1.94071e-07
496
497 HOMO is 5 A = -0.541615
498 LUMO is 6 A = 0.294858
499
500 total scf energy = -39.9767379552
501
502 SCF::compute: gradient accuracy = 1.0000000e-05
503
504 Total Gradient:
505 1 H -0.0028378422 0.0017806486 0.0003297534
506 2 H 0.0004888877 -0.0031029660 0.0050359189
507 3 H 0.0001799215 -0.0032574392 -0.0042775244
508 4 H 0.0042582668 0.0023133873 0.0006398217
509 5 C -0.0020892337 0.0022663693 -0.0017279696
510
511 Beginning displacement 9:
512 Molecule: setting point group to c1
513 Displacement is A in c1. Using point group c1 for displaced molecule.
514
515 SCF::compute: energy accuracy = 1.0000000e-07
516
517 nuclear repulsion energy = 13.4464066150
518
519 integral intermediate storage = 25746 bytes
520 integral cache = 31971806 bytes
521 Using symmetric orthogonalization.
522 n(basis): 17
523 Maximum orthogonalization residual = 4.0223798663
524 Minimum orthogonalization residual = 0.0336188419
525 Beginning iterations. Basis is 3-21G.
526 14138 integrals
527 iter 1 energy = -39.9767158868 delta = 2.05450e-01
528 14163 integrals
529 iter 2 energy = -39.9767539976 delta = 8.28674e-04
530 14158 integrals
531 iter 3 energy = -39.9767566719 delta = 2.58642e-04
532 14138 integrals
533 iter 4 energy = -39.9767569081 delta = 9.18569e-05
534 14163 integrals
535 iter 5 energy = -39.9767569197 delta = 1.58016e-05
536 14127 integrals
537 iter 6 energy = -39.9767569203 delta = 4.93280e-06
538 14163 integrals
539 iter 7 energy = -39.9767569202 delta = 1.84275e-07
540
541 HOMO is 5 A = -0.541698
542 LUMO is 6 A = 0.295011
543
544 total scf energy = -39.9767569202
545
546 SCF::compute: gradient accuracy = 1.0000000e-05
547
548 Total Gradient:
549 1 H -0.0042621855 0.0038733424 0.0002155879
550 2 H 0.0000628244 -0.0012748445 0.0024146252
551 3 H 0.0000653682 -0.0023783915 -0.0035553378
552 4 H 0.0038257488 0.0034714236 0.0002129235
553 5 C 0.0003082442 -0.0036915300 0.0007122011
554
555 Beginning displacement 10:
556 Molecule: setting point group to c1
557 Displacement is A in c1. Using point group c1 for displaced molecule.
558
559 SCF::compute: energy accuracy = 1.0000000e-07
560
561 nuclear repulsion energy = 13.4315163745
562
563 integral intermediate storage = 25746 bytes
564 integral cache = 31971806 bytes
565 Using symmetric orthogonalization.
566 n(basis): 17
567 Maximum orthogonalization residual = 4.0182906232
568 Minimum orthogonalization residual = 0.0337463062
569 Beginning iterations. Basis is 3-21G.
570 14130 integrals
571 iter 1 energy = -39.9766710221 delta = 2.05303e-01
572 14163 integrals
573 iter 2 energy = -39.9766956151 delta = 7.30009e-04
574 14146 integrals
575 iter 3 energy = -39.9766974933 delta = 2.01777e-04
576 14163 integrals
577 iter 4 energy = -39.9766976594 delta = 5.71651e-05
578 14141 integrals
579 iter 5 energy = -39.9766976813 delta = 2.34103e-05
580 14117 integrals
581 iter 6 energy = -39.9766976821 delta = 6.30929e-06
582 14163 integrals
583 iter 7 energy = -39.9766976819 delta = 1.73688e-07
584
585 HOMO is 5 A = -0.541254
586 LUMO is 6 A = 0.294672
587
588 total scf energy = -39.9766976819
589
590 SCF::compute: gradient accuracy = 1.0000000e-05
591
592 Total Gradient:
593 1 H -0.0032736003 0.0024489955 0.0001805070
594 2 H 0.0000813856 -0.0023969292 0.0032106272
595 3 H 0.0001555772 -0.0025126146 -0.0030876909
596 4 H 0.0074687227 0.0052459432 0.0001092710
597 5 C -0.0044320853 -0.0027853949 -0.0004127143
598
599 Beginning displacement 11:
600 Molecule: setting point group to c1
601 Displacement is A in c1. Using point group c1 for displaced molecule.
602
603 SCF::compute: energy accuracy = 1.0000000e-07
604
605 nuclear repulsion energy = 13.4435328713
606
607 integral intermediate storage = 25746 bytes
608 integral cache = 31971806 bytes
609 Using symmetric orthogonalization.
610 n(basis): 17
611 Maximum orthogonalization residual = 4.0215856024
612 Minimum orthogonalization residual = 0.0336435656
613 Beginning iterations. Basis is 3-21G.
614 14138 integrals
615 iter 1 energy = -39.9766871999 delta = 2.05482e-01
616 14163 integrals
617 iter 2 energy = -39.9767434255 delta = 9.36862e-04
618 14147 integrals
619 iter 3 energy = -39.9767470937 delta = 2.83614e-04
620 14124 integrals
621 iter 4 energy = -39.9767474362 delta = 9.49884e-05
622 14163 integrals
623 iter 5 energy = -39.9767474684 delta = 2.61327e-05
624 14137 integrals
625 iter 6 energy = -39.9767474698 delta = 7.20339e-06
626 14163 integrals
627 iter 7 energy = -39.9767474696 delta = 2.22365e-07
628
629 HOMO is 5 A = -0.541709
630 LUMO is 6 A = 0.294946
631
632 total scf energy = -39.9767474696
633
634 SCF::compute: gradient accuracy = 1.0000000e-05
635
636 Total Gradient:
637 1 H -0.0060088792 0.0036257242 0.0003918067
638 2 H -0.0005668675 -0.0016133652 0.0027939923
639 3 H -0.0000365465 -0.0022685794 -0.0034791979
640 4 H 0.0034498493 0.0022518153 -0.0001446848
641 5 C 0.0031624439 -0.0019955950 0.0004380838
642
643 Beginning displacement 12:
644 Molecule: setting point group to c1
645 Displacement is A in c1. Using point group c1 for displaced molecule.
646
647 SCF::compute: energy accuracy = 1.0000000e-07
648
649 nuclear repulsion energy = 13.4366667213
650
651 integral intermediate storage = 25746 bytes
652 integral cache = 31971806 bytes
653 Using symmetric orthogonalization.
654 n(basis): 17
655 Maximum orthogonalization residual = 4.0197163073
656 Minimum orthogonalization residual = 0.0337037789
657 Beginning iterations. Basis is 3-21G.
658 14138 integrals
659 iter 1 energy = -39.9766987590 delta = 2.05355e-01
660 14163 integrals
661 iter 2 energy = -39.9767230818 delta = 6.19739e-04
662 14150 integrals
663 iter 3 energy = -39.9767246599 delta = 1.88213e-04
664 14136 integrals
665 iter 4 energy = -39.9767248102 delta = 6.64316e-05
666 14163 integrals
667 iter 5 energy = -39.9767248157 delta = 1.46359e-05
668 14136 integrals
669 iter 6 energy = -39.9767248159 delta = 4.37150e-06
670 14163 integrals
671 iter 7 energy = -39.9767248161 delta = 1.47423e-07
672
673 HOMO is 5 A = -0.541552
674 LUMO is 6 A = 0.294798
675
676 total scf energy = -39.9767248161
677
678 SCF::compute: gradient accuracy = 1.0000000e-05
679
680 Total Gradient:
681 1 H -0.0045973477 0.0029918143 0.0002529528
682 2 H -0.0003585073 -0.0040010522 0.0051638871
683 3 H -0.0005733909 -0.0033562742 -0.0035329599
684 4 H 0.0024410064 0.0021225600 0.0004665970
685 5 C 0.0030882395 0.0022429520 -0.0023504769
686
687 Beginning displacement 13:
688 Molecule: setting point group to c1
689 Displacement is A in c1. Using point group c1 for displaced molecule.
690
691 SCF::compute: energy accuracy = 1.0000000e-07
692
693 nuclear repulsion energy = 13.4137799917
694
695 integral intermediate storage = 25746 bytes
696 integral cache = 31971806 bytes
697 Using symmetric orthogonalization.
698 n(basis): 17
699 Maximum orthogonalization residual = 4.0134454412
700 Minimum orthogonalization residual = 0.0339014750
701 Beginning iterations. Basis is 3-21G.
702 14126 integrals
703 iter 1 energy = -39.9766324316 delta = 2.05248e-01
704 14163 integrals
705 iter 2 energy = -39.9766513832 delta = 8.11075e-04
706 14148 integrals
707 iter 3 energy = -39.9766532251 delta = 2.15797e-04
708 14163 integrals
709 iter 4 energy = -39.9766534053 delta = 5.36783e-05
710 14151 integrals
711 iter 5 energy = -39.9766534277 delta = 2.68819e-05
712 14126 integrals
713 iter 6 energy = -39.9766534281 delta = 6.04898e-06
714 14163 integrals
715 iter 7 energy = -39.9766534283 delta = 2.11693e-07
716
717 HOMO is 5 A = -0.541764
718 LUMO is 6 A = 0.294289
719
720 total scf energy = -39.9766534283
721
722 SCF::compute: gradient accuracy = 1.0000000e-05
723
724 Total Gradient:
725 1 H -0.0069459436 0.0051103066 0.0000900761
726 2 H 0.0001836658 -0.0031714131 0.0043833405
727 3 H 0.0001413030 -0.0034705459 -0.0045862930
728 4 H 0.0044951734 0.0031456477 0.0001312097
729 5 C 0.0021258014 -0.0016139954 -0.0000183333
730
731 Beginning displacement 14:
732 Molecule: setting point group to c1
733 Displacement is A in c1. Using point group c1 for displaced molecule.
734
735 SCF::compute: energy accuracy = 1.0000000e-07
736
737 nuclear repulsion energy = 13.4330680360
738
739 integral intermediate storage = 25746 bytes
740 integral cache = 31971806 bytes
741 Using symmetric orthogonalization.
742 n(basis): 17
743 Maximum orthogonalization residual = 4.0187108381
744 Minimum orthogonalization residual = 0.0337334793
745 Beginning iterations. Basis is 3-21G.
746 14134 integrals
747 iter 1 energy = -39.9766403556 delta = 2.05527e-01
748 14163 integrals
749 iter 2 energy = -39.9766911441 delta = 9.60016e-04
750 14150 integrals
751 iter 3 energy = -39.9766946135 delta = 2.79124e-04
752 14163 integrals
753 iter 4 energy = -39.9766949335 delta = 7.96760e-05
754 14150 integrals
755 iter 5 energy = -39.9766949754 delta = 3.45990e-05
756 14163 integrals
757 iter 6 energy = -39.9766949768 delta = 7.86201e-06
758 14163 integrals
759 iter 7 energy = -39.9766949768 delta = 2.27848e-07
760
761 HOMO is 5 A = -0.540862
762 LUMO is 6 A = 0.294706
763
764 total scf energy = -39.9766949768
765
766 SCF::compute: gradient accuracy = 1.0000000e-05
767
768 Total Gradient:
769 1 H -0.0040551871 0.0026332851 -0.0004582737
770 2 H 0.0000461348 -0.0014795089 0.0016366074
771 3 H -0.0002993683 -0.0050741627 -0.0072917722
772 4 H 0.0040408597 0.0027992348 -0.0001177269
773 5 C 0.0002675609 0.0011211517 0.0062311654
774
775 Beginning displacement 15:
776 Molecule: setting point group to c1
777 Displacement is A in c1. Using point group c1 for displaced molecule.
778
779 SCF::compute: energy accuracy = 1.0000000e-07
780
781 nuclear repulsion energy = 13.4301059567
782
783 integral intermediate storage = 25746 bytes
784 integral cache = 31971806 bytes
785 Using symmetric orthogonalization.
786 n(basis): 17
787 Maximum orthogonalization residual = 4.0179118844
788 Minimum orthogonalization residual = 0.0337602368
789 Beginning iterations. Basis is 3-21G.
790 14130 integrals
791 iter 1 energy = -39.9766817719 delta = 2.05379e-01
792 14163 integrals
793 iter 2 energy = -39.9767051336 delta = 6.79464e-04
794 14150 integrals
795 iter 3 energy = -39.9767071440 delta = 2.10760e-04
796 14130 integrals
797 iter 4 energy = -39.9767073343 delta = 8.13654e-05
798 14163 integrals
799 iter 5 energy = -39.9767073387 delta = 1.05029e-05
800 14134 integrals
801 iter 6 energy = -39.9767073390 delta = 3.67379e-06
802 14163 integrals
803 iter 7 energy = -39.9767073391 delta = 1.71430e-07
804
805 HOMO is 5 A = -0.541512
806 LUMO is 6 A = 0.294651
807
808 total scf energy = -39.9767073391
809
810 SCF::compute: gradient accuracy = 1.0000000e-05
811
812 Total Gradient:
813 1 H -0.0028648526 0.0021594106 0.0005112799
814 2 H -0.0003204440 -0.0035693970 0.0046979231
815 3 H 0.0005726289 -0.0044469608 -0.0057956921
816 4 H 0.0039106320 0.0027241230 -0.0003736308
817 5 C -0.0012979644 0.0031328241 0.0009601199
818
819 Beginning displacement 16:
820 Molecule: setting point group to c1
821 Displacement is A in c1. Using point group c1 for displaced molecule.
822
823 SCF::compute: energy accuracy = 1.0000000e-07
824
825 nuclear repulsion energy = 13.4537145188
826
827 integral intermediate storage = 25746 bytes
828 integral cache = 31971806 bytes
829 Using symmetric orthogonalization.
830 n(basis): 17
831 Maximum orthogonalization residual = 4.0243789146
832 Minimum orthogonalization residual = 0.0335554907
833 Beginning iterations. Basis is 3-21G.
834 14142 integrals
835 iter 1 energy = -39.9767609862 delta = 2.05557e-01
836 14163 integrals
837 iter 2 energy = -39.9767844904 delta = 6.89275e-04
838 14159 integrals
839 iter 3 energy = -39.9767855840 delta = 1.64569e-04
840 14163 integrals
841 iter 4 energy = -39.9767857146 delta = 3.64227e-05
842 14156 integrals
843 iter 5 energy = -39.9767857259 delta = 1.70978e-05
844 14123 integrals
845 iter 6 energy = -39.9767857266 delta = 4.64796e-06
846 14163 integrals
847 iter 7 energy = -39.9767857265 delta = 1.33724e-07
848
849 HOMO is 5 A = -0.542574
850 LUMO is 6 A = 0.295174
851
852 total scf energy = -39.9767857265
853
854 SCF::compute: gradient accuracy = 1.0000000e-05
855
856 Total Gradient:
857 1 H -0.0035908245 0.0026395812 -0.0001646681
858 2 H 0.0002805814 -0.0026543554 0.0027312815
859 3 H 0.0003041716 -0.0028168544 -0.0033102766
860 4 H 0.0031069116 0.0018851732 -0.0001866906
861 5 C -0.0001008401 0.0009464553 0.0009303537
862
863 Beginning displacement 17:
864 Molecule: setting point group to c1
865 Displacement is A in c1. Using point group c1 for displaced molecule.
866
867 SCF::compute: energy accuracy = 1.0000000e-07
868
869 nuclear repulsion energy = 13.4311611275
870
871 integral intermediate storage = 25746 bytes
872 integral cache = 31971806 bytes
873 Using symmetric orthogonalization.
874 n(basis): 17
875 Maximum orthogonalization residual = 4.0182133216
876 Minimum orthogonalization residual = 0.0337512336
877 Beginning iterations. Basis is 3-21G.
878 14134 integrals
879 iter 1 energy = -39.9766922498 delta = 2.05255e-01
880 14163 integrals
881 iter 2 energy = -39.9767106395 delta = 7.72461e-04
882 14159 integrals
883 iter 3 energy = -39.9767120530 delta = 2.03010e-04
884 14163 integrals
885 iter 4 energy = -39.9767121983 delta = 4.73912e-05
886 14159 integrals
887 iter 5 energy = -39.9767122122 delta = 2.36278e-05
888 14125 integrals
889 iter 6 energy = -39.9767122126 delta = 4.76129e-06
890 14163 integrals
891 iter 7 energy = -39.9767122126 delta = 2.03975e-07
892
893 HOMO is 5 A = -0.541609
894 LUMO is 6 A = 0.294677
895
896 total scf energy = -39.9767122126
897
898 SCF::compute: gradient accuracy = 1.0000000e-05
899
900 Total Gradient:
901 1 H -0.0054479484 0.0040893678 -0.0003372316
902 2 H -0.0004850727 -0.0027743590 0.0032911791
903 3 H -0.0001808296 -0.0026302845 -0.0040581093
904 4 H 0.0040621420 0.0035816737 -0.0006405684
905 5 C 0.0020517087 -0.0022663980 0.0017447302
906
907 Beginning displacement 18:
908 Molecule: setting point group to c1
909 Displacement is A in c1. Using point group c1 for displaced molecule.
910
911 SCF::compute: energy accuracy = 1.0000000e-07
912
913 nuclear repulsion energy = 13.4242055242
914
915 integral intermediate storage = 25746 bytes
916 integral cache = 31971806 bytes
917 Using symmetric orthogonalization.
918 n(basis): 17
919 Maximum orthogonalization residual = 4.0163075479
920 Minimum orthogonalization residual = 0.0338115455
921 Beginning iterations. Basis is 3-21G.
922 14126 integrals
923 iter 1 energy = -39.9766576634 delta = 2.05354e-01
924 14163 integrals
925 iter 2 energy = -39.9766848415 delta = 8.22688e-04
926 14150 integrals
927 iter 3 energy = -39.9766875005 delta = 2.56276e-04
928 14132 integrals
929 iter 4 energy = -39.9766877388 delta = 9.32186e-05
930 14163 integrals
931 iter 5 energy = -39.9766877476 delta = 1.47475e-05
932 14127 integrals
933 iter 6 energy = -39.9766877481 delta = 4.95188e-06
934 14163 integrals
935 iter 7 energy = -39.9766877482 delta = 2.20672e-07
936
937 HOMO is 5 A = -0.541617
938 LUMO is 6 A = 0.294522
939
940 total scf energy = -39.9766877482
941
942 SCF::compute: gradient accuracy = 1.0000000e-05
943
944 Total Gradient:
945 1 H -0.0040471859 0.0020173973 -0.0002139494
946 2 H -0.0000660421 -0.0045895363 0.0058732341
947 3 H -0.0000687222 -0.0035030471 -0.0047703231
948 4 H 0.0044886638 0.0024221924 -0.0002114268
949 5 C -0.0003067136 0.0036529936 -0.0006775348
950 The external rank is 6
951
952 Frequencies (cm-1; negative is imaginary):
953 A
954 1 3211.54
955 2 3211.44
956 3 3211.34
957 4 3123.93
958 5 1742.43
959 6 1742.38
960 7 1531.01
961 8 1530.99
962 9 1530.97
963
964 THERMODYNAMIC ANALYSIS:
965
966 Contributions to the nonelectronic enthalpy at 298.15 K:
967 kJ/mol kcal/mol
968 E0vib = 124.6273 29.7866
969 Evib(T) = 0.0433 0.0104
970 Erot(T) = 3.7185 0.8887
971 Etrans(T) = 3.7185 0.8887
972 PV(T) = 2.4790 0.5925
973 Total nonelectronic enthalpy:
974 H_nonel(T) = 134.5865 32.1670
975
976 Contributions to the entropy at 298.15 K and 1.0 atm:
977 J/(mol*K) cal/(mol*K)
978 S_trans(T,P) = 143.3501 34.2615
979 S_rot(T) = 63.0020 15.0578
980 S_vib(T) = 0.1645 0.0393
981 S_el = 0.0000 0.0000
982 Total entropy:
983 S_total(T,P) = 206.5166 49.3586
984
985 Various data used for thermodynamic analysis:
986
987 Nonlinear molecule
988 Principal moments of inertia (amu*angstrom^2): 3.19303, 3.19307, 3.19315
989 Point group: c1
990 Order of point group: 1
991 Rotational symmetry number: 1
992 Rotational temperatures (K): 7.5960, 7.5959, 7.5957
993 Electronic degeneracy: 1
994
995 Function Parameters:
996 value_accuracy = 5.107893e-08 (1.000000e-07)
997 gradient_accuracy = 5.107893e-06 (1.000000e-06)
998 hessian_accuracy = 0.000000e+00 (1.000000e-04)
999
1000 Molecule:
1001 Molecular formula: CH4
1002 molecule<Molecule>: (
1003 symmetry = c1
1004 unit = "angstrom"
1005 { n atoms geometry }={
1006 1 H [ 5.8899717120 6.8879339410 6.7800000000]
1007 2 H [ 6.7799491240 5.6293166870 7.6700000000]
1008 3 H [ 6.7799491240 5.6293166870 5.8900000000]
1009 4 H [ 7.6699037380 6.8879661810 6.7800000000]
1010 5 C [ 6.7799491240 6.2586166870 6.7800000000]
1011 }
1012 )
1013 Atomic Masses:
1014 1.00783 1.00783 1.00783 1.00783 12.00000
1015
1016 Electronic basis:
1017 GaussianBasisSet:
1018 nbasis = 17
1019 nshell = 11
1020 nprim = 18
1021 name = "3-21G"
1022 SCF Parameters:
1023 maxiter = 200
1024 density_reset_frequency = 10
1025 level_shift = 0.000000
1026
1027 CLSCF Parameters:
1028 charge = 0.0000000000
1029 ndocc = 5
1030 docc = [ 5 ]
1031
1032 CPU Wall
1033mpqc: 6.99 7.01
1034 calc: 0.38 0.38
1035 compute gradient: 0.14 0.14
1036 nuc rep: -0.00 0.00
1037 one electron gradient: 0.02 0.02
1038 overlap gradient: 0.00 0.00
1039 two electron gradient: 0.12 0.12
1040 contribution: 0.10 0.10
1041 start thread: 0.10 0.10
1042 stop thread: 0.00 0.00
1043 setup: 0.02 0.01
1044 vector: 0.24 0.24
1045 density: -0.00 0.00
1046 evals: 0.01 0.01
1047 extrap: 0.02 0.01
1048 fock: 0.16 0.17
1049 accum: 0.00 0.00
1050 ao_gmat: 0.16 0.16
1051 start thread: 0.16 0.16
1052 stop thread: 0.00 0.00
1053 init pmax: -0.00 0.00
1054 local data: -0.00 0.00
1055 setup: -0.00 0.00
1056 sum: 0.00 0.00
1057 symm: 0.00 0.00
1058 hessian: 6.51 6.52
1059 compute gradient: 2.63 2.63
1060 nuc rep: 0.00 0.00
1061 one electron gradient: 0.33 0.34
1062 overlap gradient: 0.09 0.09
1063 two electron gradient: 2.20 2.20
1064 contribution: 1.92 1.94
1065 start thread: 1.92 1.93
1066 stop thread: -0.00 0.00
1067 setup: 0.28 0.26
1068 vector: 3.82 3.83
1069 density: 0.04 0.05
1070 evals: 0.16 0.12
1071 extrap: 0.10 0.14
1072 fock: 2.83 2.78
1073 accum: 0.00 0.00
1074 ao_gmat: 2.65 2.65
1075 start thread: 2.64 2.64
1076 stop thread: 0.00 0.00
1077 init pmax: 0.02 0.01
1078 local data: 0.06 0.04
1079 setup: 0.02 0.01
1080 sum: 0.00 0.00
1081 symm: 0.05 0.06
1082 input: 0.10 0.10
1083
1084 End Time: Sat Apr 21 15:46:58 2012
1085
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