source: tests/regression/Fragmentation/Automation/pre/BondFragment01.out@ 3eb035

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 Candidate_v1.7.0 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 3eb035 was 23d10f, checked in by Frederik Heber <heber@…>, 13 years ago

Added stand-in mpqc program and regression test on it to Fragmentation/Automation.

  • the stand-in mpqc is used to simulate working mpqc in the background, it just prints a present mpqc output file.
  • 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 15:46:30 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 = BondFragment01
29 restart_file = BondFragment01.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 0.0041554983 -0.0029446206 -0.0000000000
81 2 H -0.0000012184 0.0029423768 0.0041660062
82 3 H -0.0000012184 0.0029423768 -0.0041660062
83 4 H -0.0041557279 -0.0029428245 -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 0.0041554983
91 2 -0.0029446206
92 3 -0.0000000000
93 4 -0.0000012184
94 5 0.0029423768
95 6 0.0041660062
96 7 -0.0000012184
97 8 0.0029423768
98 9 -0.0041660062
99 10 -0.0041557279
100 11 -0.0029428245
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 0.0041554988 -0.0029446210 0.0000000000
154 2 H -0.0000012184 0.0029423771 0.0041660067
155 3 H -0.0000012184 0.0029423771 -0.0041660067
156 4 H -0.0041557284 -0.0029428249 -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 = 13.4347212466
166
167 integral intermediate storage = 25746 bytes
168 integral cache = 31971806 bytes
169 Using symmetric orthogonalization.
170 n(basis): 17
171 Maximum orthogonalization residual = 4.0191848933
172 Minimum orthogonalization residual = 0.0337192992
173 Beginning iterations. Basis is 3-21G.
174 14134 integrals
175 iter 1 energy = -39.9767255653 delta = 2.05394e-01
176 14163 integrals
177 iter 2 energy = -39.9767278807 delta = 2.80267e-04
178 14152 integrals
179 iter 3 energy = -39.9767281582 delta = 7.06676e-05
180 14163 integrals
181 iter 4 energy = -39.9767281788 delta = 2.23122e-05
182 14138 integrals
183 iter 5 energy = -39.9767281797 delta = 5.26207e-06
184 14163 integrals
185 iter 6 energy = -39.9767281798 delta = 8.28725e-07
186
187 HOMO is 5 A = -0.542241
188 LUMO is 6 A = 0.294753
189
190 total scf energy = -39.9767281798
191
192 SCF::compute: gradient accuracy = 1.0000000e-05
193
194 Total Gradient:
195 1 H 0.0039792521 -0.0019565260 0.0000660186
196 2 H 0.0003295138 0.0021778069 0.0032686900
197 3 H 0.0002726867 0.0032355961 -0.0046913539
198 4 H -0.0055176599 -0.0034663829 0.0000068534
199 5 C 0.0009362073 0.0000095059 0.0013497918
200
201 Beginning displacement 2:
202 Molecule: setting point group to c1
203 Displacement is A in c1. Using point group c1 for displaced molecule.
204
205 SCF::compute: energy accuracy = 1.0000000e-07
206
207 nuclear repulsion energy = 13.4391278397
208
209 integral intermediate storage = 25746 bytes
210 integral cache = 31971806 bytes
211 Using symmetric orthogonalization.
212 n(basis): 17
213 Maximum orthogonalization residual = 4.0203860235
214 Minimum orthogonalization residual = 0.0336822481
215 Beginning iterations. Basis is 3-21G.
216 14138 integrals
217 iter 1 energy = -39.9767093857 delta = 2.05428e-01
218 14163 integrals
219 iter 2 energy = -39.9767259353 delta = 5.44812e-04
220 14158 integrals
221 iter 3 energy = -39.9767270064 delta = 1.63697e-04
222 14163 integrals
223 iter 4 energy = -39.9767270933 delta = 5.40631e-05
224 14141 integrals
225 iter 5 energy = -39.9767270976 delta = 9.87995e-06
226 14163 integrals
227 iter 6 energy = -39.9767270979 delta = 3.62122e-06
228 14163 integrals
229 iter 7 energy = -39.9767270979 delta = 1.25480e-07
230
231 HOMO is 5 A = -0.541030
232 LUMO is 6 A = 0.294849
233
234 total scf energy = -39.9767270979
235
236 SCF::compute: gradient accuracy = 1.0000000e-05
237
238 Total Gradient:
239 1 H 0.0030300149 -0.0020545908 -0.0003104922
240 2 H -0.0001597323 0.0028831289 0.0026529131
241 3 H -0.0002674330 0.0046374411 -0.0058482281
242 4 H -0.0038822711 -0.0023563801 -0.0004154482
243 5 C 0.0012794215 -0.0031095991 0.0039212555
244
245 Beginning displacement 3:
246 Molecule: setting point group to c1
247 Displacement is A in c1. Using point group c1 for displaced molecule.
248
249 SCF::compute: energy accuracy = 1.0000000e-07
250
251 nuclear repulsion energy = 13.4416959250
252
253 integral intermediate storage = 25746 bytes
254 integral cache = 31971806 bytes
255 Using symmetric orthogonalization.
256 n(basis): 17
257 Maximum orthogonalization residual = 4.0210785456
258 Minimum orthogonalization residual = 0.0336589036
259 Beginning iterations. Basis is 3-21G.
260 14138 integrals
261 iter 1 energy = -39.9766838432 delta = 2.05422e-01
262 14163 integrals
263 iter 2 energy = -39.9767316561 delta = 9.07969e-04
264 14154 integrals
265 iter 3 energy = -39.9767349611 delta = 2.84514e-04
266 14128 integrals
267 iter 4 energy = -39.9767352600 delta = 1.09529e-04
268 14163 integrals
269 iter 5 energy = -39.9767352648 delta = 1.12946e-05
270 14137 integrals
271 iter 6 energy = -39.9767352653 delta = 3.81891e-06
272 14163 integrals
273 iter 7 energy = -39.9767352652 delta = 1.99634e-07
274
275 HOMO is 5 A = -0.541730
276 LUMO is 6 A = 0.294902
277
278 total scf energy = -39.9767352652
279
280 SCF::compute: gradient accuracy = 1.0000000e-05
281
282 Total Gradient:
283 1 H 0.0053829067 -0.0041806987 0.0004143524
284 2 H 0.0002669158 0.0008254331 0.0015183956
285 3 H -0.0003544480 0.0027315710 -0.0040215087
286 4 H -0.0043413609 -0.0033813365 -0.0002129497
287 5 C -0.0009540136 0.0040050311 0.0023017104
288
289 Beginning displacement 4:
290 Molecule: setting point group to c1
291 Displacement is A in c1. Using point group c1 for displaced molecule.
292
293 SCF::compute: energy accuracy = 1.0000000e-07
294
295 nuclear repulsion energy = 13.4365178246
296
297 integral intermediate storage = 25746 bytes
298 integral cache = 31971806 bytes
299 Using symmetric orthogonalization.
300 n(basis): 17
301 Maximum orthogonalization residual = 4.0196730039
302 Minimum orthogonalization residual = 0.0337042567
303 Beginning iterations. Basis is 3-21G.
304 14134 integrals
305 iter 1 energy = -39.9766902492 delta = 2.05368e-01
306 14163 integrals
307 iter 2 energy = -39.9767254223 delta = 7.46595e-04
308 14153 integrals
309 iter 3 energy = -39.9767277818 delta = 2.22842e-04
310 14134 integrals
311 iter 4 energy = -39.9767279967 delta = 8.19233e-05
312 14163 integrals
313 iter 5 energy = -39.9767280042 delta = 1.36245e-05
314 14146 integrals
315 iter 6 energy = -39.9767280048 delta = 5.19920e-06
316 14163 integrals
317 iter 7 energy = -39.9767280048 delta = 1.75042e-07
318
319 HOMO is 5 A = -0.541820
320 LUMO is 6 A = 0.294793
321
322 total scf energy = -39.9767280048
323
324 SCF::compute: gradient accuracy = 1.0000000e-05
325
326 Total Gradient:
327 1 H 0.0038609554 -0.0025306811 -0.0001106426
328 2 H 0.0004837001 0.0029854939 0.0043442342
329 3 H -0.0000864521 0.0035290422 -0.0059129348
330 4 H -0.0026879188 -0.0019802547 -0.0006763351
331 5 C -0.0015702846 -0.0020036003 0.0023556784
332
333 Beginning displacement 5:
334 Molecule: setting point group to c1
335 Displacement is A in c1. Using point group c1 for displaced molecule.
336
337 SCF::compute: energy accuracy = 1.0000000e-07
338
339 nuclear repulsion energy = 13.4507448575
340
341 integral intermediate storage = 25746 bytes
342 integral cache = 31971806 bytes
343 Using symmetric orthogonalization.
344 n(basis): 17
345 Maximum orthogonalization residual = 4.0235568376
346 Minimum orthogonalization residual = 0.0335815255
347 Beginning iterations. Basis is 3-21G.
348 14142 integrals
349 iter 1 energy = -39.9767468625 delta = 2.05495e-01
350 14163 integrals
351 iter 2 energy = -39.9767641176 delta = 5.34112e-04
352 14158 integrals
353 iter 3 energy = -39.9767649518 delta = 1.44056e-04
354 14163 integrals
355 iter 4 energy = -39.9767650331 delta = 3.55458e-05
356 14162 integrals
357 iter 5 energy = -39.9767650433 delta = 1.78314e-05
358 14121 integrals
359 iter 6 energy = -39.9767650436 delta = 4.07103e-06
360 14163 integrals
361 iter 7 energy = -39.9767650437 delta = 1.28207e-07
362
363 HOMO is 5 A = -0.541704
364 LUMO is 6 A = 0.295105
365
366 total scf energy = -39.9767650437
367
368 SCF::compute: gradient accuracy = 1.0000000e-05
369
370 Total Gradient:
371 1 H 0.0047705752 -0.0032569541 -0.0003332919
372 2 H 0.0001713281 0.0019706736 0.0026228603
373 3 H 0.0007282611 0.0031701907 -0.0044297060
374 4 H -0.0016532149 -0.0016834050 0.0002192715
375 5 C -0.0040169494 -0.0002005052 0.0019208662
376
377 Beginning displacement 6:
378 Molecule: setting point group to c1
379 Displacement is A in c1. Using point group c1 for displaced molecule.
380
381 SCF::compute: energy accuracy = 1.0000000e-07
382
383 nuclear repulsion energy = 13.4261016073
384
385 integral intermediate storage = 25746 bytes
386 integral cache = 31971806 bytes
387 Using symmetric orthogonalization.
388 n(basis): 17
389 Maximum orthogonalization residual = 4.0168227763
390 Minimum orthogonalization residual = 0.0337945787
391 Beginning iterations. Basis is 3-21G.
392 14134 integrals
393 iter 1 energy = -39.9766531338 delta = 2.05241e-01
394 14163 integrals
395 iter 2 energy = -39.9766954046 delta = 9.26315e-04
396 14142 integrals
397 iter 3 energy = -39.9766982811 delta = 2.55610e-04
398 14163 integrals
399 iter 4 energy = -39.9766985586 delta = 6.71533e-05
400 14149 integrals
401 iter 5 energy = -39.9766985988 delta = 3.46602e-05
402 14120 integrals
403 iter 6 energy = -39.9766985985 delta = 7.63854e-06
404 14163 integrals
405 iter 7 energy = -39.9766985999 delta = 2.20923e-07
406
407 HOMO is 5 A = -0.541838
408 LUMO is 6 A = 0.294563
409
410 total scf energy = -39.9766985999
411
412 SCF::compute: gradient accuracy = 1.0000000e-05
413
414 Total Gradient:
415 1 H 0.0034981283 -0.0029501614 -0.0000516965
416 2 H 0.0002948524 0.0031481973 0.0040120922
417 3 H 0.0001734869 0.0031941021 -0.0043023237
418 4 H -0.0057075850 -0.0048512563 -0.0001753258
419 5 C 0.0017411174 0.0014591183 0.0005172538
420
421 Beginning displacement 7:
422 Molecule: setting point group to c1
423 Displacement is A in c1. Using point group c1 for displaced molecule.
424
425 SCF::compute: energy accuracy = 1.0000000e-07
426
427 nuclear repulsion energy = 13.4558981734
428
429 integral intermediate storage = 25746 bytes
430 integral cache = 31971806 bytes
431 Using symmetric orthogonalization.
432 n(basis): 17
433 Maximum orthogonalization residual = 4.0249601542
434 Minimum orthogonalization residual = 0.0335361887
435 Beginning iterations. Basis is 3-21G.
436 14142 integrals
437 iter 1 energy = -39.9767396925 delta = 2.05600e-01
438 14163 integrals
439 iter 2 energy = -39.9767735883 delta = 9.05096e-04
440 14156 integrals
441 iter 3 energy = -39.9767755066 delta = 2.31535e-04
442 14163 integrals
443 iter 4 energy = -39.9767757281 delta = 5.19395e-05
444 14161 integrals
445 iter 5 energy = -39.9767757482 delta = 2.68146e-05
446 14133 integrals
447 iter 6 energy = -39.9767757492 delta = 5.89328e-06
448 14163 integrals
449 iter 7 energy = -39.9767757490 delta = 2.10091e-07
450
451 HOMO is 5 A = -0.542231
452 LUMO is 6 A = 0.295215
453
454 total scf energy = -39.9767757490
455
456 SCF::compute: gradient accuracy = 1.0000000e-05
457
458 Total Gradient:
459 1 H 0.0005847482 -0.0006729769 0.0002510905
460 2 H -0.0002084677 0.0026910965 0.0041241505
461 3 H -0.0002813208 0.0026469515 -0.0036234043
462 4 H -0.0044146595 -0.0030393356 0.0001829728
463 5 C 0.0043196998 -0.0016257355 -0.0009348095
464
465 Beginning displacement 8:
466 Molecule: setting point group to c1
467 Displacement is A in c1. Using point group c1 for displaced molecule.
468
469 SCF::compute: energy accuracy = 1.0000000e-07
470
471 nuclear repulsion energy = 13.4516547827
472
473 integral intermediate storage = 25746 bytes
474 integral cache = 31971806 bytes
475 Using symmetric orthogonalization.
476 n(basis): 17
477 Maximum orthogonalization residual = 4.0238054643
478 Minimum orthogonalization residual = 0.0335720630
479 Beginning iterations. Basis is 3-21G.
480 14138 integrals
481 iter 1 energy = -39.9767265609 delta = 2.05378e-01
482 14163 integrals
483 iter 2 energy = -39.9767681113 delta = 7.57787e-04
484 14153 integrals
485 iter 3 energy = -39.9767705791 delta = 2.23263e-04
486 14135 integrals
487 iter 4 energy = -39.9767708087 delta = 8.29282e-05
488 14163 integrals
489 iter 5 energy = -39.9767708151 delta = 1.34837e-05
490 14149 integrals
491 iter 6 energy = -39.9767708157 delta = 5.01297e-06
492 14163 integrals
493 iter 7 energy = -39.9767708157 delta = 1.73226e-07
494
495 HOMO is 5 A = -0.542617
496 LUMO is 6 A = 0.295122
497
498 total scf energy = -39.9767708157
499
500 SCF::compute: gradient accuracy = 1.0000000e-05
501
502 Total Gradient:
503 1 H 0.0043448857 -0.0030244222 -0.0001561705
504 2 H 0.0001356501 0.0028216303 0.0037294024
505 3 H -0.0000246094 0.0006953299 -0.0011901844
506 4 H -0.0042951510 -0.0030678971 -0.0003165905
507 5 C -0.0001607754 0.0025753591 -0.0020664569
508
509 Beginning displacement 9:
510 Molecule: setting point group to c1
511 Displacement is A in c1. Using point group c1 for displaced molecule.
512
513 SCF::compute: energy accuracy = 1.0000000e-07
514
515 nuclear repulsion energy = 13.4342301281
516
517 integral intermediate storage = 25746 bytes
518 integral cache = 31971806 bytes
519 Using symmetric orthogonalization.
520 n(basis): 17
521 Maximum orthogonalization residual = 4.0190421452
522 Minimum orthogonalization residual = 0.0337248304
523 Beginning iterations. Basis is 3-21G.
524 14134 integrals
525 iter 1 energy = -39.9766658896 delta = 2.05289e-01
526 14163 integrals
527 iter 2 energy = -39.9767060623 delta = 8.65696e-04
528 14152 integrals
529 iter 3 energy = -39.9767088152 delta = 2.47010e-04
530 14163 integrals
531 iter 4 energy = -39.9767090694 delta = 7.22919e-05
532 14145 integrals
533 iter 5 energy = -39.9767091017 delta = 2.98480e-05
534 14163 integrals
535 iter 6 energy = -39.9767091027 delta = 7.05818e-06
536 14163 integrals
537 iter 7 energy = -39.9767091027 delta = 2.11121e-07
538
539 HOMO is 5 A = -0.541349
540 LUMO is 6 A = 0.294740
541
542 total scf energy = -39.9767091027
543
544 SCF::compute: gradient accuracy = 1.0000000e-05
545
546 Total Gradient:
547 1 H 0.0038371495 -0.0030829629 -0.0006550092
548 2 H -0.0005354125 0.0013326485 0.0022160455
549 3 H -0.0000311556 0.0028129203 -0.0051170070
550 4 H -0.0059691807 -0.0041863307 -0.0001473785
551 5 C 0.0026985993 0.0031237248 0.0037033492
552
553 Beginning displacement 10:
554 Molecule: setting point group to c1
555 Displacement is A in c1. Using point group c1 for displaced molecule.
556
557 SCF::compute: energy accuracy = 1.0000000e-07
558
559 nuclear repulsion energy = 13.4359366394
560
561 integral intermediate storage = 25746 bytes
562 integral cache = 31971806 bytes
563 Using symmetric orthogonalization.
564 n(basis): 17
565 Maximum orthogonalization residual = 4.0195175524
566 Minimum orthogonalization residual = 0.0337087406
567 Beginning iterations. Basis is 3-21G.
568 14134 integrals
569 iter 1 energy = -39.9766868090 delta = 2.05413e-01
570 14163 integrals
571 iter 2 energy = -39.9767286294 delta = 8.04076e-04
572 14153 integrals
573 iter 3 energy = -39.9767315439 delta = 2.48014e-04
574 14138 integrals
575 iter 4 energy = -39.9767318209 delta = 9.65445e-05
576 14163 integrals
577 iter 5 energy = -39.9767318259 delta = 1.36224e-05
578 14134 integrals
579 iter 6 energy = -39.9767318262 delta = 2.95990e-06
580 14163 integrals
581 iter 7 energy = -39.9767318262 delta = 1.88020e-07
582
583 HOMO is 5 A = -0.542495
584 LUMO is 6 A = 0.294780
585
586 total scf energy = -39.9767318262
587
588 SCF::compute: gradient accuracy = 1.0000000e-05
589
590 Total Gradient:
591 1 H 0.0043278517 -0.0039341508 -0.0000647044
592 2 H -0.0003322501 0.0037003484 0.0050552752
593 3 H -0.0002731427 0.0026471737 -0.0036379950
594 4 H -0.0027836750 -0.0024103124 -0.0000079254
595 5 C -0.0009387839 -0.0000030589 -0.0013446505
596
597 Beginning displacement 11:
598 Molecule: setting point group to c1
599 Displacement is A in c1. Using point group c1 for displaced molecule.
600
601 SCF::compute: energy accuracy = 1.0000000e-07
602
603 nuclear repulsion energy = 13.4314695916
604
605 integral intermediate storage = 25746 bytes
606 integral cache = 31971806 bytes
607 Using symmetric orthogonalization.
608 n(basis): 17
609 Maximum orthogonalization residual = 4.0182916175
610 Minimum orthogonalization residual = 0.0337487135
611 Beginning iterations. Basis is 3-21G.
612 14138 integrals
613 iter 1 energy = -39.9766851366 delta = 2.05369e-01
614 14163 integrals
615 iter 2 energy = -39.9767017515 delta = 5.46311e-04
616 14157 integrals
617 iter 3 energy = -39.9767028070 delta = 1.61184e-04
618 14163 integrals
619 iter 4 energy = -39.9767028942 delta = 5.41388e-05
620 14138 integrals
621 iter 5 energy = -39.9767028988 delta = 9.61342e-06
622 14163 integrals
623 iter 6 energy = -39.9767028986 delta = 3.54509e-06
624 14163 integrals
625 iter 7 energy = -39.9767028986 delta = 1.26360e-07
626
627 HOMO is 5 A = -0.541498
628 LUMO is 6 A = 0.294681
629
630 total scf energy = -39.9767028986
631
632 SCF::compute: gradient accuracy = 1.0000000e-05
633
634 Total Gradient:
635 1 H 0.0052630825 -0.0038266142 0.0003172329
636 2 H 0.0001582431 0.0029933564 0.0056864580
637 3 H 0.0002580962 0.0012163612 -0.0024239230
638 4 H -0.0044340575 -0.0035360471 0.0004200760
639 5 C -0.0012453643 0.0031529437 -0.0039998439
640
641 Beginning displacement 12:
642 Molecule: setting point group to c1
643 Displacement is A in c1. Using point group c1 for displaced molecule.
644
645 SCF::compute: energy accuracy = 1.0000000e-07
646
647 nuclear repulsion energy = 13.4290798383
648
649 integral intermediate storage = 25746 bytes
650 integral cache = 31971806 bytes
651 Using symmetric orthogonalization.
652 n(basis): 17
653 Maximum orthogonalization residual = 4.0176280469
654 Minimum orthogonalization residual = 0.0337684112
655 Beginning iterations. Basis is 3-21G.
656 14126 integrals
657 iter 1 energy = -39.9766557094 delta = 2.05386e-01
658 14163 integrals
659 iter 2 energy = -39.9766924854 delta = 9.03413e-04
660 14144 integrals
661 iter 3 energy = -39.9766957894 delta = 2.84090e-04
662 14122 integrals
663 iter 4 energy = -39.9766960872 delta = 1.09630e-04
664 14163 integrals
665 iter 5 energy = -39.9766960918 delta = 1.19079e-05
666 14122 integrals
667 iter 6 energy = -39.9766960920 delta = 2.95860e-06
668 14163 integrals
669 iter 7 energy = -39.9766960921 delta = 2.25298e-07
670
671 HOMO is 5 A = -0.541365
672 LUMO is 6 A = 0.294624
673
674 total scf energy = -39.9766960921
675
676 SCF::compute: gradient accuracy = 1.0000000e-05
677
678 Total Gradient:
679 1 H 0.0029021434 -0.0016953402 -0.0004117011
680 2 H -0.0002746038 0.0050075154 0.0067269375
681 3 H 0.0003539306 0.0031524692 -0.0043125877
682 4 H -0.0039711367 -0.0025062831 0.0002109958
683 5 C 0.0009896665 -0.0039583612 -0.0022136444
684
685 Beginning displacement 13:
686 Molecule: setting point group to c1
687 Displacement is A in c1. Using point group c1 for displaced molecule.
688
689 SCF::compute: energy accuracy = 1.0000000e-07
690
691 nuclear repulsion energy = 13.4341267756
692
693 integral intermediate storage = 25746 bytes
694 integral cache = 31971806 bytes
695 Using symmetric orthogonalization.
696 n(basis): 17
697 Maximum orthogonalization residual = 4.0190188892
698 Minimum orthogonalization residual = 0.0337250353
699 Beginning iterations. Basis is 3-21G.
700 14130 integrals
701 iter 1 energy = -39.9766865683 delta = 2.05433e-01
702 14163 integrals
703 iter 2 energy = -39.9767179978 delta = 7.46941e-04
704 14150 integrals
705 iter 3 energy = -39.9767203574 delta = 2.23364e-04
706 14130 integrals
707 iter 4 energy = -39.9767205697 delta = 8.05973e-05
708 14163 integrals
709 iter 5 energy = -39.9767205802 delta = 1.43090e-05
710 14133 integrals
711 iter 6 energy = -39.9767205808 delta = 5.28428e-06
712 14163 integrals
713 iter 7 energy = -39.9767205808 delta = 1.77679e-07
714
715 HOMO is 5 A = -0.541654
716 LUMO is 6 A = 0.294740
717
718 total scf energy = -39.9767205808
719
720 SCF::compute: gradient accuracy = 1.0000000e-05
721
722 Total Gradient:
723 1 H 0.0044508521 -0.0033607267 0.0001122220
724 2 H -0.0004853649 0.0029021304 0.0039887602
725 3 H 0.0000839946 0.0023314726 -0.0023966049
726 4 H -0.0056055927 -0.0038915783 0.0006858856
727 5 C 0.0015561109 0.0020187019 -0.0023902630
728
729 Beginning displacement 14:
730 Molecule: setting point group to c1
731 Displacement is A in c1. Using point group c1 for displaced molecule.
732
733 SCF::compute: energy accuracy = 1.0000000e-07
734
735 nuclear repulsion energy = 13.4199476852
736
737 integral intermediate storage = 25746 bytes
738 integral cache = 31971806 bytes
739 Using symmetric orthogonalization.
740 n(basis): 17
741 Maximum orthogonalization residual = 4.0151338440
742 Minimum orthogonalization residual = 0.0338488612
743 Beginning iterations. Basis is 3-21G.
744 14122 integrals
745 iter 1 energy = -39.9766686861 delta = 2.05303e-01
746 14163 integrals
747 iter 2 energy = -39.9766680871 delta = 5.32963e-04
748 14141 integrals
749 iter 3 energy = -39.9766689098 delta = 1.40151e-04
750 14163 integrals
751 iter 4 energy = -39.9766689878 delta = 3.66124e-05
752 14143 integrals
753 iter 5 energy = -39.9766689978 delta = 1.67390e-05
754 14116 integrals
755 iter 6 energy = -39.9766689984 delta = 4.29296e-06
756 14163 integrals
757 iter 7 energy = -39.9766689981 delta = 1.81646e-07
758
759 HOMO is 5 A = -0.541232
760 LUMO is 6 A = 0.294427
761
762 total scf energy = -39.9766689981
763
764 SCF::compute: gradient accuracy = 1.0000000e-05
765
766 Total Gradient:
767 1 H 0.0035353482 -0.0026268758 0.0003309804
768 2 H -0.0001793942 0.0038993166 0.0056891139
769 3 H -0.0007271269 0.0027206766 -0.0039085743
770 4 H -0.0066064501 -0.0041525375 -0.0002209377
771 5 C 0.0039776231 0.0001594200 -0.0018905823
772
773 Beginning displacement 15:
774 Molecule: setting point group to c1
775 Displacement is A in c1. Using point group c1 for displaced molecule.
776
777 SCF::compute: energy accuracy = 1.0000000e-07
778
779 nuclear repulsion energy = 13.4445820677
780
781 integral intermediate storage = 25746 bytes
782 integral cache = 31971806 bytes
783 Using symmetric orthogonalization.
784 n(basis): 17
785 Maximum orthogonalization residual = 4.0218771537
786 Minimum orthogonalization residual = 0.0336341499
787 Beginning iterations. Basis is 3-21G.
788 14138 integrals
789 iter 1 energy = -39.9767074348 delta = 2.05564e-01
790 14163 integrals
791 iter 2 energy = -39.9767530964 delta = 9.38938e-04
792 14144 integrals
793 iter 3 energy = -39.9767559711 delta = 2.58514e-04
794 14163 integrals
795 iter 4 energy = -39.9767562559 delta = 6.63745e-05
796 14152 integrals
797 iter 5 energy = -39.9767562958 delta = 3.46909e-05
798 14121 integrals
799 iter 6 energy = -39.9767562986 delta = 7.60661e-06
800 14163 integrals
801 iter 7 energy = -39.9767562972 delta = 2.18240e-07
802
803 HOMO is 5 A = -0.542381
804 LUMO is 6 A = 0.294971
805
806 total scf energy = -39.9767562972
807
808 SCF::compute: gradient accuracy = 1.0000000e-05
809
810 Total Gradient:
811 1 H 0.0048153227 -0.0029377476 0.0000517799
812 2 H -0.0003000357 0.0027349175 0.0043194585
813 3 H -0.0001766291 0.0026900540 -0.0040295815
814 4 H -0.0025604115 -0.0010140380 0.0001728600
815 5 C -0.0017782464 -0.0014731859 -0.0005145169
816
817 Beginning displacement 16:
818 Molecule: setting point group to c1
819 Displacement is A in c1. Using point group c1 for displaced molecule.
820
821 SCF::compute: energy accuracy = 1.0000000e-07
822
823 nuclear repulsion energy = 13.4149228619
824
825 integral intermediate storage = 25746 bytes
826 integral cache = 31971806 bytes
827 Using symmetric orthogonalization.
828 n(basis): 17
829 Maximum orthogonalization residual = 4.0137535029
830 Minimum orthogonalization residual = 0.0338918859
831 Beginning iterations. Basis is 3-21G.
832 14118 integrals
833 iter 1 energy = -39.9766339497 delta = 2.05205e-01
834 14163 integrals
835 iter 2 energy = -39.9766462354 delta = 8.90620e-04
836 14137 integrals
837 iter 3 energy = -39.9766481457 delta = 2.25366e-04
838 14163 integrals
839 iter 4 energy = -39.9766483560 delta = 5.29140e-05
840 14142 integrals
841 iter 5 energy = -39.9766483764 delta = 2.62161e-05
842 14120 integrals
843 iter 6 energy = -39.9766483771 delta = 6.22429e-06
844 14163 integrals
845 iter 7 energy = -39.9766483769 delta = 2.63598e-07
846
847 HOMO is 5 A = -0.541023
848 LUMO is 6 A = 0.294312
849
850 total scf energy = -39.9766483769
851
852 SCF::compute: gradient accuracy = 1.0000000e-05
853
854 Total Gradient:
855 1 H 0.0076034363 -0.0051198592 -0.0002591238
856 2 H 0.0002060760 0.0031956844 0.0042102089
857 3 H 0.0002787058 0.0032396567 -0.0047096993
858 4 H -0.0038964319 -0.0028451680 -0.0001820561
859 5 C -0.0041917861 0.0015296860 0.0009406704
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 = 13.4191606796
868
869 integral intermediate storage = 25746 bytes
870 integral cache = 31971806 bytes
871 Using symmetric orthogonalization.
872 n(basis): 17
873 Maximum orthogonalization residual = 4.0149186222
874 Minimum orthogonalization residual = 0.0338541034
875 Beginning iterations. Basis is 3-21G.
876 14130 integrals
877 iter 1 energy = -39.9766328570 delta = 2.05423e-01
878 14163 integrals
879 iter 2 energy = -39.9766668566 delta = 7.56768e-04
880 14150 integrals
881 iter 3 energy = -39.9766693226 delta = 2.24388e-04
882 14131 integrals
883 iter 4 energy = -39.9766695459 delta = 8.16347e-05
884 14163 integrals
885 iter 5 energy = -39.9766695556 delta = 1.39607e-05
886 14131 integrals
887 iter 6 energy = -39.9766695562 delta = 5.28273e-06
888 14163 integrals
889 iter 7 energy = -39.9766695563 delta = 1.76198e-07
890
891 HOMO is 5 A = -0.541789
892 LUMO is 6 A = 0.294405
893
894 total scf energy = -39.9766695563
895
896 SCF::compute: gradient accuracy = 1.0000000e-05
897
898 Total Gradient:
899 1 H 0.0039655264 -0.0028643995 0.0001557396
900 2 H -0.0001387299 0.0030616677 0.0046020430
901 3 H 0.0000216412 0.0051270176 -0.0070466520
902 4 H -0.0040162093 -0.0028175747 0.0003159192
903 5 C 0.0001677716 -0.0025067111 0.0019729502
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 = 13.4364021169
912
913 integral intermediate storage = 25746 bytes
914 integral cache = 31971806 bytes
915 Using symmetric orthogonalization.
916 n(basis): 17
917 Maximum orthogonalization residual = 4.0196359338
918 Minimum orthogonalization residual = 0.0337059623
919 Beginning iterations. Basis is 3-21G.
920 14134 integrals
921 iter 1 energy = -39.9766731812 delta = 2.05512e-01
922 14163 integrals
923 iter 2 energy = -39.9767129431 delta = 8.64612e-04
924 14156 integrals
925 iter 3 energy = -39.9767157076 delta = 2.50130e-04
926 14163 integrals
927 iter 4 energy = -39.9767159623 delta = 7.11659e-05
928 14149 integrals
929 iter 5 energy = -39.9767159952 delta = 3.06366e-05
930 14163 integrals
931 iter 6 energy = -39.9767159964 delta = 6.99971e-06
932 14163 integrals
933 iter 7 energy = -39.9767159964 delta = 2.06028e-07
934
935 HOMO is 5 A = -0.540929
936 LUMO is 6 A = 0.294788
937
938 total scf energy = -39.9767159964
939
940 SCF::compute: gradient accuracy = 1.0000000e-05
941
942 Total Gradient:
943 1 H 0.0044852699 -0.0028132563 0.0006534135
944 2 H 0.0005457802 0.0045175314 0.0060595519
945 3 H 0.0000295824 0.0030705488 -0.0032243186
946 4 H -0.0022986244 -0.0016705160 0.0001401124
947 5 C -0.0027620081 -0.0031043078 -0.0036287593
948 The external rank is 6
949
950 Frequencies (cm-1; negative is imaginary):
951 A
952 1 3211.48
953 2 3211.39
954 3 3211.31
955 4 3124.02
956 5 1742.41
957 6 1742.39
958 7 1531.00
959 8 1530.98
960 9 1530.95
961
962 THERMODYNAMIC ANALYSIS:
963
964 Contributions to the nonelectronic enthalpy at 298.15 K:
965 kJ/mol kcal/mol
966 E0vib = 124.6265 29.7864
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) = 134.5857 32.1668
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 = 5.381993e-08 (1.000000e-07)
995 gradient_accuracy = 5.381993e-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 [ 7.6699025500 5.6293338150 6.7800000000]
1005 2 H [ 6.7799488870 6.8879846520 7.6700000000]
1006 3 H [ 6.7799488870 6.8879846520 5.8900000000]
1007 4 H [ 5.8899714750 5.6293673980 6.7800000000]
1008 5 C [ 6.7799488870 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: 7.01 7.17
1032 calc: 0.39 0.39
1033 compute gradient: 0.14 0.15
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 0.13
1038 contribution: 0.11 0.11
1039 start thread: 0.11 0.11
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: 0.00 0.01
1046 fock: 0.18 0.17
1047 accum: -0.00 0.00
1048 ao_gmat: 0.17 0.16
1049 start thread: 0.17 0.16
1050 stop thread: -0.00 0.00
1051 init pmax: 0.00 0.00
1052 local data: 0.00 0.00
1053 setup: 0.00 0.00
1054 sum: -0.00 0.00
1055 symm: -0.00 0.00
1056 hessian: 6.52 6.68
1057 compute gradient: 2.66 2.80
1058 nuc rep: 0.00 0.00
1059 one electron gradient: 0.34 0.38
1060 overlap gradient: 0.09 0.10
1061 two electron gradient: 2.23 2.33
1062 contribution: 1.97 2.06
1063 start thread: 1.96 2.05
1064 stop thread: 0.00 0.00
1065 setup: 0.26 0.27
1066 vector: 3.82 3.81
1067 density: 0.05 0.05
1068 evals: 0.14 0.12
1069 extrap: 0.14 0.14
1070 fock: 2.76 2.76
1071 accum: 0.00 0.00
1072 ao_gmat: 2.62 2.63
1073 start thread: 2.60 2.62
1074 stop thread: 0.00 0.00
1075 init pmax: 0.02 0.01
1076 local data: 0.04 0.04
1077 setup: 0.02 0.01
1078 sum: 0.00 0.00
1079 symm: 0.04 0.05
1080 input: 0.09 0.09
1081
1082 End Time: Sat Apr 21 15:46:37 2012
1083
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