source: tests/JobMarket/pre/BondFragment02.out@ 7dfd07

Action_Thermostats Add_AtomRandomPerturbation Add_FitFragmentPartialChargesAction Add_RotateAroundBondAction Add_SelectAtomByNameAction Added_ParseSaveFragmentResults AddingActions_SaveParseParticleParameters Adding_Graph_to_ChangeBondActions Adding_MD_integration_tests Adding_ParticleName_to_Atom Adding_StructOpt_integration_tests AtomFragments Automaking_mpqc_open AutomationFragmentation_failures Candidate_v1.5.4 Candidate_v1.6.0 Candidate_v1.6.1 ChangeBugEmailaddress ChangingTestPorts ChemicalSpaceEvaluator CombiningParticlePotentialParsing Combining_Subpackages Debian_Package_split Debian_package_split_molecuildergui_only Disabling_MemDebug Docu_Python_wait EmpiricalPotential_contain_HomologyGraph EmpiricalPotential_contain_HomologyGraph_documentation Enable_parallel_make_install Enhance_userguide Enhanced_StructuralOptimization Enhanced_StructuralOptimization_continued Example_ManyWaysToTranslateAtom Exclude_Hydrogens_annealWithBondGraph FitPartialCharges_GlobalError Fix_BoundInBox_CenterInBox_MoleculeActions Fix_ChargeSampling_PBC Fix_ChronosMutex Fix_FitPartialCharges Fix_FitPotential_needs_atomicnumbers Fix_ForceAnnealing Fix_IndependentFragmentGrids Fix_ParseParticles Fix_ParseParticles_split_forward_backward_Actions Fix_PopActions Fix_QtFragmentList_sorted_selection Fix_Restrictedkeyset_FragmentMolecule Fix_StatusMsg Fix_StepWorldTime_single_argument Fix_Verbose_Codepatterns Fix_fitting_potentials Fixes ForceAnnealing_goodresults ForceAnnealing_oldresults ForceAnnealing_tocheck ForceAnnealing_with_BondGraph ForceAnnealing_with_BondGraph_continued ForceAnnealing_with_BondGraph_continued_betteresults ForceAnnealing_with_BondGraph_contraction-expansion FragmentAction_writes_AtomFragments FragmentMolecule_checks_bonddegrees GeometryObjects Gui_Fixes Gui_displays_atomic_force_velocity ImplicitCharges IndependentFragmentGrids IndependentFragmentGrids_IndividualZeroInstances IndependentFragmentGrids_IntegrationTest IndependentFragmentGrids_Sole_NN_Calculation JobMarket_RobustOnKillsSegFaults JobMarket_StableWorkerPool JobMarket_unresolvable_hostname_fix MoreRobust_FragmentAutomation ODR_violation_mpqc_open PartialCharges_OrthogonalSummation PdbParser_setsAtomName PythonUI_with_named_parameters QtGui_reactivate_TimeChanged_changes Recreated_GuiChecks Rewrite_FitPartialCharges RotateToPrincipalAxisSystem_UndoRedo SaturateAtoms_findBestMatching SaturateAtoms_singleDegree StoppableMakroAction Subpackage_CodePatterns Subpackage_JobMarket Subpackage_LinearAlgebra Subpackage_levmar Subpackage_mpqc_open Subpackage_vmg Switchable_LogView ThirdParty_MPQC_rebuilt_buildsystem TrajectoryDependenant_MaxOrder TremoloParser_IncreasedPrecision TremoloParser_MultipleTimesteps TremoloParser_setsAtomName Ubuntu_1604_changes stable
Last change on this file since 7dfd07 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: 37.8 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 15:46:37 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 = BondFragment02
29 restart_file = BondFragment02.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 = 13.4353379522
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 = -39.7763906372 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 = -0.542942
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 0.0000012184 0.0029423768 -0.0041660062
81 2 H 0.0000012184 0.0029423768 0.0041660062
82 3 H 0.0041557279 -0.0029428245 -0.0000000000
83 4 H -0.0041554983 -0.0029446206 -0.0000000000
84 5 C -0.0000026663 0.0000026916 0.0000000000
85
86 Value of the MolecularEnergy: -39.9767398341
87
88
89 Gradient of the MolecularEnergy:
90 1 0.0000012184
91 2 0.0029423768
92 3 -0.0041660062
93 4 0.0000012184
94 5 0.0029423768
95 6 0.0041660062
96 7 0.0041557279
97 8 -0.0029428245
98 9 -0.0000000000
99 10 -0.0041554983
100 11 -0.0029446206
101 12 -0.0000000000
102 13 -0.0000026663
103 14 0.0000026916
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 = 13.4353379522
122
123 integral intermediate storage = 25746 bytes
124 integral cache = 31971806 bytes
125 Using symmetric orthogonalization.
126 n(basis): 17
127 Maximum orthogonalization residual = 4.0193456831
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 = 1.28730e-07
142 14163 integrals
143 iter 7 energy = -39.9767398341 delta = 4.06888e-07
144
145 HOMO is 5 A = -0.542942
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 0.0000012184 0.0029423771 -0.0041660067
154 2 H 0.0000012184 0.0029423771 0.0041660067
155 3 H 0.0041557284 -0.0029428249 -0.0000000000
156 4 H -0.0041554988 -0.0029446210 -0.0000000000
157 5 C -0.0000026663 0.0000026916 -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 = 13.4442689763
166
167 integral intermediate storage = 25746 bytes
168 integral cache = 31971806 bytes
169 Using symmetric orthogonalization.
170 n(basis): 17
171 Maximum orthogonalization residual = 4.0217857242
172 Minimum orthogonalization residual = 0.0336376712
173 Beginning iterations. Basis is 3-21G.
174 14142 integrals
175 iter 1 energy = -39.9767133659 delta = 2.05460e-01
176 14163 integrals
177 iter 2 energy = -39.9767401759 delta = 6.38669e-04
178 14163 integrals
179 iter 3 energy = -39.9767417577 delta = 1.94325e-04
180 14163 integrals
181 iter 4 energy = -39.9767419002 delta = 6.25299e-05
182 14137 integrals
183 iter 5 energy = -39.9767419103 delta = 1.83406e-05
184 14163 integrals
185 iter 6 energy = -39.9767419131 delta = 4.49128e-06
186 14163 integrals
187 iter 7 energy = -39.9767419131 delta = 1.51269e-07
188
189 HOMO is 5 A = -0.541816
190 LUMO is 6 A = 0.294962
191
192 total scf energy = -39.9767419131
193
194 SCF::compute: gradient accuracy = 1.0000000e-05
195
196 Total Gradient:
197 1 H 0.0005187161 0.0030218562 -0.0034903314
198 2 H 0.0004581448 0.0032369683 0.0037722763
199 3 H 0.0055364503 -0.0037822295 -0.0000416398
200 4 H -0.0014107699 -0.0015522224 0.0000199269
201 5 C -0.0051025413 -0.0009243726 -0.0002602320
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 = 13.4186633176
210
211 integral intermediate storage = 25746 bytes
212 integral cache = 31971806 bytes
213 Using symmetric orthogonalization.
214 n(basis): 17
215 Maximum orthogonalization residual = 4.0147794583
216 Minimum orthogonalization residual = 0.0338585867
217 Beginning iterations. Basis is 3-21G.
218 14126 integrals
219 iter 1 energy = -39.9766396482 delta = 2.05232e-01
220 14163 integrals
221 iter 2 energy = -39.9766629137 delta = 8.53393e-04
222 14147 integrals
223 iter 3 energy = -39.9766649643 delta = 2.21556e-04
224 14163 integrals
225 iter 4 energy = -39.9766651733 delta = 5.42672e-05
226 14147 integrals
227 iter 5 energy = -39.9766651999 delta = 2.80808e-05
228 14126 integrals
229 iter 6 energy = -39.9766652010 delta = 6.75613e-06
230 14163 integrals
231 iter 7 energy = -39.9766652008 delta = 2.14648e-07
232
233 HOMO is 5 A = -0.541546
234 LUMO is 6 A = 0.294394
235
236 total scf energy = -39.9766652008
237
238 SCF::compute: gradient accuracy = 1.0000000e-05
239
240 Total Gradient:
241 1 H 0.0002105806 0.0049532073 -0.0070498232
242 2 H -0.0000481387 0.0025112687 0.0037406011
243 3 H 0.0052368804 -0.0038884404 -0.0000549471
244 4 H -0.0035363771 -0.0027973211 0.0002007512
245 5 C -0.0018629452 -0.0007787145 0.0031634180
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 = 13.4325771957
254
255 integral intermediate storage = 25746 bytes
256 integral cache = 31971806 bytes
257 Using symmetric orthogonalization.
258 n(basis): 17
259 Maximum orthogonalization residual = 4.0185780399
260 Minimum orthogonalization residual = 0.0337374591
261 Beginning iterations. Basis is 3-21G.
262 14130 integrals
263 iter 1 energy = -39.9766573575 delta = 2.05490e-01
264 14163 integrals
265 iter 2 energy = -39.9766922543 delta = 8.00020e-04
266 14151 integrals
267 iter 3 energy = -39.9766947713 delta = 2.30307e-04
268 14163 integrals
269 iter 4 energy = -39.9766949989 delta = 6.93069e-05
270 14144 integrals
271 iter 5 energy = -39.9766950252 delta = 2.59739e-05
272 14163 integrals
273 iter 6 energy = -39.9766950267 delta = 6.84227e-06
274 14163 integrals
275 iter 7 energy = -39.9766950267 delta = 1.83213e-07
276
277 HOMO is 5 A = -0.541562
278 LUMO is 6 A = 0.294696
279
280 total scf energy = -39.9766950267
281
282 SCF::compute: gradient accuracy = 1.0000000e-05
283
284 Total Gradient:
285 1 H -0.0000221378 0.0030391276 -0.0045327707
286 2 H 0.0000890122 0.0009646900 0.0009480369
287 3 H 0.0052194058 -0.0038398543 -0.0002744463
288 4 H -0.0061693860 -0.0045612752 -0.0003894161
289 5 C 0.0008831058 0.0043973119 0.0042485963
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 = 13.4292292433
298
299 integral intermediate storage = 25746 bytes
300 integral cache = 31971806 bytes
301 Using symmetric orthogonalization.
302 n(basis): 17
303 Maximum orthogonalization residual = 4.0176822776
304 Minimum orthogonalization residual = 0.0337680796
305 Beginning iterations. Basis is 3-21G.
306 14126 integrals
307 iter 1 energy = -39.9766838606 delta = 2.05377e-01
308 14163 integrals
309 iter 2 energy = -39.9767104923 delta = 7.07751e-04
310 14145 integrals
311 iter 3 energy = -39.9767127224 delta = 2.09758e-04
312 14126 integrals
313 iter 4 energy = -39.9767129303 delta = 7.83747e-05
314 14163 integrals
315 iter 5 energy = -39.9767129344 delta = 1.28461e-05
316 14140 integrals
317 iter 6 energy = -39.9767129350 delta = 4.31529e-06
318 14163 integrals
319 iter 7 energy = -39.9767129350 delta = 1.72984e-07
320
321 HOMO is 5 A = -0.541802
322 LUMO is 6 A = 0.294636
323
324 total scf energy = -39.9767129350
325
326 SCF::compute: gradient accuracy = 1.0000000e-05
327
328 Total Gradient:
329 1 H -0.0005109330 0.0027535969 -0.0039488968
330 2 H 0.0001239567 0.0035107770 0.0047764653
331 3 H 0.0040476340 -0.0037165128 0.0001960642
332 4 H -0.0042804839 -0.0036074727 -0.0004407104
333 5 C 0.0006198261 0.0010596116 -0.0005829223
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 = 13.4311029390
342
343 integral intermediate storage = 25746 bytes
344 integral cache = 31971806 bytes
345 Using symmetric orthogonalization.
346 n(basis): 17
347 Maximum orthogonalization residual = 4.0181948762
348 Minimum orthogonalization residual = 0.0337515075
349 Beginning iterations. Basis is 3-21G.
350 14126 integrals
351 iter 1 energy = -39.9767054984 delta = 2.05410e-01
352 14163 integrals
353 iter 2 energy = -39.9767066292 delta = 4.84223e-04
354 14147 integrals
355 iter 3 energy = -39.9767073512 delta = 1.40319e-04
356 14163 integrals
357 iter 4 energy = -39.9767073998 delta = 4.15837e-05
358 14127 integrals
359 iter 5 energy = -39.9767074015 delta = 6.89667e-06
360 14163 integrals
361 iter 6 energy = -39.9767074017 delta = 2.49094e-06
362 14163 integrals
363 iter 7 energy = -39.9767074017 delta = 1.70776e-07
364
365 HOMO is 5 A = -0.541643
366 LUMO is 6 A = 0.294673
367
368 total scf energy = -39.9767074017
369
370 SCF::compute: gradient accuracy = 1.0000000e-05
371
372 Total Gradient:
373 1 H -0.0001736461 0.0022537622 -0.0022040251
374 2 H -0.0002852893 0.0032233339 0.0047335820
375 3 H 0.0047469608 -0.0036791124 0.0005313924
376 4 H -0.0053012279 -0.0037445522 0.0006420238
377 5 C 0.0010132026 0.0019465685 -0.0037029731
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 = 13.4207645840
386
387 integral intermediate storage = 25746 bytes
388 integral cache = 31971806 bytes
389 Using symmetric orthogonalization.
390 n(basis): 17
391 Maximum orthogonalization residual = 4.0153557801
392 Minimum orthogonalization residual = 0.0338410541
393 Beginning iterations. Basis is 3-21G.
394 14122 integrals
395 iter 1 energy = -39.9766730905 delta = 2.05328e-01
396 14163 integrals
397 iter 2 energy = -39.9766715403 delta = 5.45219e-04
398 14147 integrals
399 iter 3 energy = -39.9766723240 delta = 1.49327e-04
400 14163 integrals
401 iter 4 energy = -39.9766723851 delta = 3.86672e-05
402 14142 integrals
403 iter 5 energy = -39.9766723915 delta = 1.36801e-05
404 14163 integrals
405 iter 6 energy = -39.9766723917 delta = 3.75673e-06
406 14163 integrals
407 iter 7 energy = -39.9766723917 delta = 2.22150e-07
408
409 HOMO is 5 A = -0.541476
410 LUMO is 6 A = 0.294443
411
412 total scf energy = -39.9766723917
413
414 SCF::compute: gradient accuracy = 1.0000000e-05
415
416 Total Gradient:
417 1 H 0.0004283437 0.0016731637 -0.0029482028
418 2 H -0.0001213702 0.0036223623 0.0054884332
419 3 H 0.0061904250 -0.0044758001 -0.0003917123
420 4 H -0.0048163978 -0.0037237724 0.0001648545
421 5 C -0.0016810007 0.0029040465 -0.0023133726
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 = 13.4304498673
430
431 integral intermediate storage = 25746 bytes
432 integral cache = 31971806 bytes
433 Using symmetric orthogonalization.
434 n(basis): 17
435 Maximum orthogonalization residual = 4.0180153291
436 Minimum orthogonalization residual = 0.0337577605
437 Beginning iterations. Basis is 3-21G.
438 14126 integrals
439 iter 1 energy = -39.9767147253 delta = 2.05459e-01
440 14163 integrals
441 iter 2 energy = -39.9767103423 delta = 3.69627e-04
442 14148 integrals
443 iter 3 energy = -39.9767106607 delta = 9.09228e-05
444 14163 integrals
445 iter 4 energy = -39.9767106932 delta = 1.97731e-05
446 14148 integrals
447 iter 5 energy = -39.9767106962 delta = 8.69386e-06
448 14119 integrals
449 iter 6 energy = -39.9767106960 delta = 2.34096e-06
450 14163 integrals
451 iter 7 energy = -39.9767106964 delta = 1.69112e-07
452
453 HOMO is 5 A = -0.541310
454 LUMO is 6 A = 0.294662
455
456 total scf energy = -39.9767106964
457
458 SCF::compute: gradient accuracy = 1.0000000e-05
459
460 Total Gradient:
461 1 H 0.0000916152 0.0022639513 -0.0035680612
462 2 H 0.0007422309 0.0026356549 0.0046589159
463 3 H 0.0056654361 -0.0036162052 0.0006101642
464 4 H -0.0041653013 -0.0031480813 -0.0000428643
465 5 C -0.0023339809 0.0018646803 -0.0016581547
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 = 13.4154748056
474
475 integral intermediate storage = 25746 bytes
476 integral cache = 31971806 bytes
477 Using symmetric orthogonalization.
478 n(basis): 17
479 Maximum orthogonalization residual = 4.0139137775
480 Minimum orthogonalization residual = 0.0338877218
481 Beginning iterations. Basis is 3-21G.
482 14118 integrals
483 iter 1 energy = -39.9766335130 delta = 2.05300e-01
484 14163 integrals
485 iter 2 energy = -39.9766540240 delta = 8.63095e-04
486 14142 integrals
487 iter 3 energy = -39.9766566613 delta = 2.56591e-04
488 14163 integrals
489 iter 4 energy = -39.9766568955 delta = 7.92765e-05
490 14140 integrals
491 iter 5 energy = -39.9766569209 delta = 2.64531e-05
492 14163 integrals
493 iter 6 energy = -39.9766569203 delta = 6.01149e-06
494 14163 integrals
495 iter 7 energy = -39.9766569203 delta = 2.79126e-07
496
497 HOMO is 5 A = -0.541197
498 LUMO is 6 A = 0.294329
499
500 total scf energy = -39.9766569203
501
502 SCF::compute: gradient accuracy = 1.0000000e-05
503
504 Total Gradient:
505 1 H -0.0000307825 0.0042818901 -0.0052919156
506 2 H 0.0001798753 0.0048149004 0.0058988421
507 3 H 0.0038908179 -0.0022687054 0.0000332641
508 4 H -0.0050815986 -0.0032117577 -0.0001761548
509 5 C 0.0010416879 -0.0036163274 -0.0004640358
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 = 13.4323960773
518
519 integral intermediate storage = 25746 bytes
520 integral cache = 31971806 bytes
521 Using symmetric orthogonalization.
522 n(basis): 17
523 Maximum orthogonalization residual = 4.0185428297
524 Minimum orthogonalization residual = 0.0337389091
525 Beginning iterations. Basis is 3-21G.
526 14130 integrals
527 iter 1 energy = -39.9766804074 delta = 2.05509e-01
528 14163 integrals
529 iter 2 energy = -39.9767116413 delta = 7.91443e-04
530 14152 integrals
531 iter 3 energy = -39.9767139322 delta = 2.21464e-04
532 14163 integrals
533 iter 4 energy = -39.9767141429 delta = 6.10877e-05
534 14145 integrals
535 iter 5 energy = -39.9767141718 delta = 2.76395e-05
536 14117 integrals
537 iter 6 energy = -39.9767141730 delta = 6.87029e-06
538 14163 integrals
539 iter 7 energy = -39.9767141730 delta = 1.77539e-07
540
541 HOMO is 5 A = -0.542121
542 LUMO is 6 A = 0.294698
543
544 total scf energy = -39.9767141730
545
546 SCF::compute: gradient accuracy = 1.0000000e-05
547
548 Total Gradient:
549 1 H -0.0003395547 0.0030164240 -0.0044324648
550 2 H -0.0000730973 0.0028591045 0.0039511485
551 3 H 0.0063537720 -0.0042094836 0.0000028751
552 4 H -0.0028540424 -0.0014503758 -0.0002603613
553 5 C -0.0030870775 -0.0002156691 0.0007388025
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 = 13.4263986943
562
563 integral intermediate storage = 25746 bytes
564 integral cache = 31971806 bytes
565 Using symmetric orthogonalization.
566 n(basis): 17
567 Maximum orthogonalization residual = 4.0168982994
568 Minimum orthogonalization residual = 0.0337927643
569 Beginning iterations. Basis is 3-21G.
570 14134 integrals
571 iter 1 energy = -39.9766207615 delta = 2.05361e-01
572 14163 integrals
573 iter 2 energy = -39.9766817816 delta = 9.61856e-04
574 14145 integrals
575 iter 3 energy = -39.9766859188 delta = 2.93098e-04
576 14120 integrals
577 iter 4 energy = -39.9766863169 delta = 1.11100e-04
578 14163 integrals
579 iter 5 energy = -39.9766863042 delta = 1.68421e-05
580 14136 integrals
581 iter 6 energy = -39.9766863051 delta = 6.57462e-06
582 14163 integrals
583 iter 7 energy = -39.9766863053 delta = 2.28490e-07
584
585 HOMO is 5 A = -0.540813
586 LUMO is 6 A = 0.294568
587
588 total scf energy = -39.9766863053
589
590 SCF::compute: gradient accuracy = 1.0000000e-05
591
592 Total Gradient:
593 1 H -0.0005168580 0.0028700805 -0.0048482586
594 2 H -0.0004543688 0.0026561115 0.0045661566
595 3 H 0.0027551976 -0.0020823034 0.0000412772
596 4 H -0.0068310048 -0.0042749638 -0.0000201975
597 5 C 0.0050470339 0.0008310752 0.0002610223
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 = 13.4521708437
606
607 integral intermediate storage = 25746 bytes
608 integral cache = 31971806 bytes
609 Using symmetric orthogonalization.
610 n(basis): 17
611 Maximum orthogonalization residual = 4.0239434151
612 Minimum orthogonalization residual = 0.0335677544
613 Beginning iterations. Basis is 3-21G.
614 14138 integrals
615 iter 1 energy = -39.9767332193 delta = 2.05572e-01
616 14163 integrals
617 iter 2 energy = -39.9767673263 delta = 8.65913e-04
618 14159 integrals
619 iter 3 energy = -39.9767694012 delta = 2.26554e-04
620 14163 integrals
621 iter 4 energy = -39.9767696187 delta = 5.36272e-05
622 14159 integrals
623 iter 5 energy = -39.9767696453 delta = 2.85754e-05
624 14138 integrals
625 iter 6 energy = -39.9767696463 delta = 6.58364e-06
626 14163 integrals
627 iter 7 energy = -39.9767696464 delta = 1.93172e-07
628
629 HOMO is 5 A = -0.542435
630 LUMO is 6 A = 0.295132
631
632 total scf energy = -39.9767696464
633
634 SCF::compute: gradient accuracy = 1.0000000e-05
635
636 Total Gradient:
637 1 H -0.0002021735 0.0008671180 -0.0011959093
638 2 H 0.0000501010 0.0033710096 0.0045880285
639 3 H 0.0030592411 -0.0019877175 0.0000540270
640 4 H -0.0047728144 -0.0030882504 -0.0002014396
641 5 C 0.0018656458 0.0008378404 -0.0032447066
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 = 13.4382851491
650
651 integral intermediate storage = 25746 bytes
652 integral cache = 31971806 bytes
653 Using symmetric orthogonalization.
654 n(basis): 17
655 Maximum orthogonalization residual = 4.0201393870
656 Minimum orthogonalization residual = 0.0336879383
657 Beginning iterations. Basis is 3-21G.
658 14134 integrals
659 iter 1 energy = -39.9766717988 delta = 2.05313e-01
660 14163 integrals
661 iter 2 energy = -39.9767104071 delta = 7.96647e-04
662 14154 integrals
663 iter 3 energy = -39.9767129196 delta = 2.28040e-04
664 14163 integrals
665 iter 4 energy = -39.9767131467 delta = 7.11454e-05
666 14141 integrals
667 iter 5 energy = -39.9767131727 delta = 2.49528e-05
668 14163 integrals
669 iter 6 energy = -39.9767131731 delta = 6.86445e-06
670 14163 integrals
671 iter 7 energy = -39.9767131731 delta = 1.84308e-07
672
673 HOMO is 5 A = -0.541037
674 LUMO is 6 A = 0.294821
675
676 total scf energy = -39.9767131731
677
678 SCF::compute: gradient accuracy = 1.0000000e-05
679
680 Total Gradient:
681 1 H 0.0000251641 0.0028461299 -0.0038022560
682 2 H -0.0000878015 0.0048362468 0.0072736618
683 3 H 0.0030807404 -0.0020419817 0.0002674453
684 4 H -0.0020932907 -0.0013016998 0.0003764469
685 5 C -0.0009248123 -0.0043386952 -0.0041152980
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 = 13.4413643512
694
695 integral intermediate storage = 25746 bytes
696 integral cache = 31971806 bytes
697 Using symmetric orthogonalization.
698 n(basis): 17
699 Maximum orthogonalization residual = 4.0210010519
700 Minimum orthogonalization residual = 0.0336627457
701 Beginning iterations. Basis is 3-21G.
702 14134 integrals
703 iter 1 energy = -39.9767149601 delta = 2.05422e-01
704 14163 integrals
705 iter 2 energy = -39.9767485058 delta = 7.09040e-04
706 14152 integrals
707 iter 3 energy = -39.9767507384 delta = 2.11254e-04
708 14134 integrals
709 iter 4 energy = -39.9767509435 delta = 7.86923e-05
710 14163 integrals
711 iter 5 energy = -39.9767509512 delta = 1.27831e-05
712 14142 integrals
713 iter 6 energy = -39.9767509517 delta = 4.47014e-06
714 14163 integrals
715 iter 7 energy = -39.9767509517 delta = 1.62159e-07
716
717 HOMO is 5 A = -0.542370
718 LUMO is 6 A = 0.294903
719
720 total scf energy = -39.9767509517
721
722 SCF::compute: gradient accuracy = 1.0000000e-05
723
724 Total Gradient:
725 1 H 0.0005156796 0.0031316351 -0.0043840064
726 2 H -0.0001221827 0.0023705763 0.0035521778
727 3 H 0.0042658321 -0.0021724709 -0.0001964440
728 4 H -0.0040273936 -0.0022820146 0.0004395150
729 5 C -0.0006319354 -0.0010477259 0.0005887576
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 = 13.4394936271
738
739 integral intermediate storage = 25746 bytes
740 integral cache = 31971806 bytes
741 Using symmetric orthogonalization.
742 n(basis): 17
743 Maximum orthogonalization residual = 4.0204899303
744 Minimum orthogonalization residual = 0.0336786638
745 Beginning iterations. Basis is 3-21G.
746 14134 integrals
747 iter 1 energy = -39.9767245582 delta = 2.05388e-01
748 14163 integrals
749 iter 2 energy = -39.9767328603 delta = 4.82967e-04
750 14152 integrals
751 iter 3 energy = -39.9767335818 delta = 1.39912e-04
752 14163 integrals
753 iter 4 energy = -39.9767336302 delta = 4.28315e-05
754 14131 integrals
755 iter 5 energy = -39.9767336319 delta = 6.12437e-06
756 14163 integrals
757 iter 6 energy = -39.9767336318 delta = 2.46435e-06
758 14163 integrals
759 iter 7 energy = -39.9767336318 delta = 1.19576e-07
760
761 HOMO is 5 A = -0.541391
762 LUMO is 6 A = 0.294858
763
764 total scf energy = -39.9767336318
765
766 SCF::compute: gradient accuracy = 1.0000000e-05
767
768 Total Gradient:
769 1 H 0.0001803609 0.0035977692 -0.0060991269
770 2 H 0.0002860731 0.0026582016 0.0035958934
771 3 H 0.0035661379 -0.0022112842 -0.0005264464
772 4 H -0.0030012724 -0.0021396208 -0.0006330408
773 5 C -0.0010312996 -0.0019050658 0.0036627208
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 = 13.4499915299
782
783 integral intermediate storage = 25746 bytes
784 integral cache = 31971806 bytes
785 Using symmetric orthogonalization.
786 n(basis): 17
787 Maximum orthogonalization residual = 4.0233491196
788 Minimum orthogonalization residual = 0.0335873697
789 Beginning iterations. Basis is 3-21G.
790 14138 integrals
791 iter 1 energy = -39.9767499864 delta = 2.05471e-01
792 14163 integrals
793 iter 2 energy = -39.9767627626 delta = 5.50631e-04
794 14161 integrals
795 iter 3 energy = -39.9767635484 delta = 1.52963e-04
796 14163 integrals
797 iter 4 energy = -39.9767636105 delta = 3.61316e-05
798 14154 integrals
799 iter 5 energy = -39.9767636170 delta = 1.49935e-05
800 14163 integrals
801 iter 6 energy = -39.9767636173 delta = 3.39849e-06
802 14163 integrals
803 iter 7 energy = -39.9767636173 delta = 1.32822e-07
804
805 HOMO is 5 A = -0.541916
806 LUMO is 6 A = 0.295087
807
808 total scf energy = -39.9767636173
809
810 SCF::compute: gradient accuracy = 1.0000000e-05
811
812 Total Gradient:
813 1 H -0.0004328509 0.0042011117 -0.0053590855
814 2 H 0.0001252426 0.0022502980 0.0028352506
815 3 H 0.0020665920 -0.0013736840 0.0003879228
816 4 H -0.0034903844 -0.0021652627 -0.0001632553
817 5 C 0.0017314007 -0.0029124630 0.0022991674
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 = 13.4401224208
826
827 integral intermediate storage = 25746 bytes
828 integral cache = 31971806 bytes
829 Using symmetric orthogonalization.
830 n(basis): 17
831 Maximum orthogonalization residual = 4.0206606757
832 Minimum orthogonalization residual = 0.0336737870
833 Beginning iterations. Basis is 3-21G.
834 14138 integrals
835 iter 1 energy = -39.9767340618 delta = 2.05336e-01
836 14163 integrals
837 iter 2 energy = -39.9767405995 delta = 3.73713e-04
838 14160 integrals
839 iter 3 energy = -39.9767409201 delta = 8.91254e-05
840 14163 integrals
841 iter 4 energy = -39.9767409503 delta = 2.01653e-05
842 14162 integrals
843 iter 5 energy = -39.9767409534 delta = 8.92517e-06
844 14125 integrals
845 iter 6 energy = -39.9767409538 delta = 2.42718e-06
846
847 HOMO is 5 A = -0.541983
848 LUMO is 6 A = 0.294875
849
850 total scf energy = -39.9767409538
851
852 SCF::compute: gradient accuracy = 1.0000000e-05
853
854 Total Gradient:
855 1 H -0.0000920889 0.0036171975 -0.0047554567
856 2 H -0.0007393041 0.0032544874 0.0036828009
857 3 H 0.0026257345 -0.0022505994 -0.0006009556
858 4 H -0.0041480269 -0.0027422800 0.0000436330
859 5 C 0.0023536854 -0.0018788055 0.0016299784
860
861 Beginning displacement 17:
862 Molecule: setting point group to c1
863 Displacement is A in c1. Using point group c1 for displaced molecule.
864
865 SCF::compute: energy accuracy = 1.0000000e-07
866
867 nuclear repulsion energy = 13.4552088507
868
869 integral intermediate storage = 25746 bytes
870 integral cache = 31971806 bytes
871 Using symmetric orthogonalization.
872 n(basis): 17
873 Maximum orthogonalization residual = 4.0247814451
874 Minimum orthogonalization residual = 0.0335428417
875 Beginning iterations. Basis is 3-21G.
876 14142 integrals
877 iter 1 energy = -39.9767359272 delta = 2.05505e-01
878 14163 integrals
879 iter 2 energy = -39.9767779897 delta = 8.70289e-04
880 14163 integrals
881 iter 3 energy = -39.9767806387 delta = 2.60398e-04
882 14163 integrals
883 iter 4 energy = -39.9767808726 delta = 7.69012e-05
884 14152 integrals
885 iter 5 energy = -39.9767808966 delta = 2.83058e-05
886 14163 integrals
887 iter 6 energy = -39.9767808987 delta = 5.74924e-06
888 14163 integrals
889 iter 7 energy = -39.9767808987 delta = 2.10867e-07
890
891 HOMO is 5 A = -0.542112
892 LUMO is 6 A = 0.295205
893
894 total scf energy = -39.9767808987
895
896 SCF::compute: gradient accuracy = 1.0000000e-05
897
898 Total Gradient:
899 1 H 0.0000329330 0.0015940022 -0.0030175999
900 2 H -0.0001763769 0.0010467924 0.0023830217
901 3 H 0.0044159934 -0.0036185400 -0.0000335344
902 4 H -0.0032300755 -0.0026740420 0.0001770648
903 5 C -0.0010424741 0.0036517874 0.0004910478
904
905 Beginning displacement 18:
906 Molecule: setting point group to c1
907 Displacement is A in c1. Using point group c1 for displaced molecule.
908
909 SCF::compute: energy accuracy = 1.0000000e-07
910
911 nuclear repulsion energy = 13.4383581670
912
913 integral intermediate storage = 25746 bytes
914 integral cache = 31971806 bytes
915 Using symmetric orthogonalization.
916 n(basis): 17
917 Maximum orthogonalization residual = 4.0201735900
918 Minimum orthogonalization residual = 0.0336871425
919 Beginning iterations. Basis is 3-21G.
920 14134 integrals
921 iter 1 energy = -39.9766951681 delta = 2.05294e-01
922 14163 integrals
923 iter 2 energy = -39.9767301306 delta = 7.87541e-04
924 14156 integrals
925 iter 3 energy = -39.9767324092 delta = 2.18678e-04
926 14163 integrals
927 iter 4 energy = -39.9767326173 delta = 6.25207e-05
928 14148 integrals
929 iter 5 energy = -39.9767326454 delta = 2.68625e-05
930 14117 integrals
931 iter 6 energy = -39.9767326462 delta = 6.90287e-06
932 14163 integrals
933 iter 7 energy = -39.9767326465 delta = 1.79891e-07
934
935 HOMO is 5 A = -0.542142
936 LUMO is 6 A = 0.294829
937
938 total scf energy = -39.9767326465
939
940 SCF::compute: gradient accuracy = 1.0000000e-05
941
942 Total Gradient:
943 1 H 0.0003395660 0.0028665444 -0.0038983899
944 2 H 0.0000752253 0.0030257908 0.0043813014
945 3 H 0.0019183353 -0.0016417021 -0.0000043060
946 4 H -0.0054276096 -0.0044239852 0.0002632223
947 5 C 0.0030944829 0.0001733521 -0.0007418278
948 The external rank is 6
949
950 Frequencies (cm-1; negative is imaginary):
951 A
952 1 3211.43
953 2 3211.36
954 3 3211.34
955 4 3123.91
956 5 1742.40
957 6 1742.39
958 7 1531.02
959 8 1530.98
960 9 1530.97
961
962 THERMODYNAMIC ANALYSIS:
963
964 Contributions to the nonelectronic enthalpy at 298.15 K:
965 kJ/mol kcal/mol
966 E0vib = 124.6258 29.7863
967 Evib(T) = 0.0433 0.0104
968 Erot(T) = 3.7185 0.8887
969 Etrans(T) = 3.7185 0.8887
970 PV(T) = 2.4790 0.5925
971 Total nonelectronic enthalpy:
972 H_nonel(T) = 134.5850 32.1666
973
974 Contributions to the entropy at 298.15 K and 1.0 atm:
975 J/(mol*K) cal/(mol*K)
976 S_trans(T,P) = 143.3501 34.2615
977 S_rot(T) = 63.0020 15.0578
978 S_vib(T) = 0.1645 0.0393
979 S_el = 0.0000 0.0000
980 Total entropy:
981 S_total(T,P) = 206.5166 49.3586
982
983 Various data used for thermodynamic analysis:
984
985 Nonlinear molecule
986 Principal moments of inertia (amu*angstrom^2): 3.19303, 3.19307, 3.19315
987 Point group: c1
988 Order of point group: 1
989 Rotational symmetry number: 1
990 Rotational temperatures (K): 7.5960, 7.5959, 7.5957
991 Electronic degeneracy: 1
992
993 Function Parameters:
994 value_accuracy = 4.697690e-08 (1.000000e-07)
995 gradient_accuracy = 4.697690e-06 (1.000000e-06)
996 hessian_accuracy = 0.000000e+00 (1.000000e-04)
997
998 Molecule:
999 Molecular formula: CH4
1000 molecule<Molecule>: (
1001 symmetry = c1
1002 unit = "angstrom"
1003 { n atoms geometry }={
1004 1 H [ 6.7799132640 6.8879846520 5.8900000000]
1005 2 H [ 6.7799132640 6.8879846520 7.6700000000]
1006 3 H [ 7.6698906760 5.6293673980 6.7800000000]
1007 4 H [ 5.8899596010 5.6293338150 6.7800000000]
1008 5 C [ 6.7799132640 6.2586846520 6.7800000000]
1009 }
1010 )
1011 Atomic Masses:
1012 1.00783 1.00783 1.00783 1.00783 12.00000
1013
1014 Electronic basis:
1015 GaussianBasisSet:
1016 nbasis = 17
1017 nshell = 11
1018 nprim = 18
1019 name = "3-21G"
1020 SCF Parameters:
1021 maxiter = 200
1022 density_reset_frequency = 10
1023 level_shift = 0.000000
1024
1025 CLSCF Parameters:
1026 charge = 0.0000000000
1027 ndocc = 5
1028 docc = [ 5 ]
1029
1030 CPU Wall
1031mpqc: 6.98 7.02
1032 calc: 0.38 0.38
1033 compute gradient: 0.14 0.14
1034 nuc rep: -0.00 0.00
1035 one electron gradient: 0.02 0.02
1036 overlap gradient: 0.00 0.00
1037 two electron gradient: 0.12 0.12
1038 contribution: 0.10 0.10
1039 start thread: 0.10 0.10
1040 stop thread: -0.00 0.00
1041 setup: 0.01 0.01
1042 vector: 0.24 0.24
1043 density: 0.00 0.00
1044 evals: 0.01 0.01
1045 extrap: 0.01 0.01
1046 fock: 0.17 0.17
1047 accum: 0.00 0.00
1048 ao_gmat: 0.16 0.16
1049 start thread: 0.16 0.16
1050 stop thread: 0.00 0.00
1051 init pmax: -0.00 0.00
1052 local data: 0.01 0.00
1053 setup: 0.00 0.00
1054 sum: 0.00 0.00
1055 symm: 0.00 0.00
1056 hessian: 6.49 6.54
1057 compute gradient: 2.64 2.67
1058 nuc rep: -0.00 0.00
1059 one electron gradient: 0.35 0.34
1060 overlap gradient: 0.09 0.09
1061 two electron gradient: 2.20 2.24
1062 contribution: 1.95 1.98
1063 start thread: 1.94 1.97
1064 stop thread: 0.00 0.00
1065 setup: 0.25 0.26
1066 vector: 3.78 3.81
1067 density: 0.04 0.05
1068 evals: 0.14 0.12
1069 extrap: 0.13 0.14
1070 fock: 2.76 2.76
1071 accum: 0.00 0.00
1072 ao_gmat: 2.63 2.63
1073 start thread: 2.60 2.62
1074 stop thread: 0.00 0.00
1075 init pmax: 0.01 0.01
1076 local data: 0.06 0.04
1077 setup: 0.01 0.01
1078 sum: 0.00 0.00
1079 symm: 0.02 0.05
1080 input: 0.10 0.10
1081
1082 End Time: Sat Apr 21 15:46:44 2012
1083
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