source: ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OINPUTS/h2o_mp2006311gssc2opt.out@ 398fcd

Action_Thermostats Add_AtomRandomPerturbation Add_RotateAroundBondAction Add_SelectAtomByNameAction Adding_Graph_to_ChangeBondActions Adding_MD_integration_tests Adding_StructOpt_integration_tests AutomationFragmentation_failures Candidate_v1.6.0 Candidate_v1.6.1 ChangeBugEmailaddress ChangingTestPorts ChemicalSpaceEvaluator Combining_Subpackages Debian_Package_split Debian_package_split_molecuildergui_only Disabling_MemDebug Docu_Python_wait EmpiricalPotential_contain_HomologyGraph_documentation Enable_parallel_make_install Enhance_userguide Enhanced_StructuralOptimization Enhanced_StructuralOptimization_continued Example_ManyWaysToTranslateAtom Exclude_Hydrogens_annealWithBondGraph FitPartialCharges_GlobalError Fix_ChronosMutex Fix_StatusMsg Fix_StepWorldTime_single_argument Fix_Verbose_Codepatterns ForceAnnealing_goodresults ForceAnnealing_oldresults ForceAnnealing_tocheck ForceAnnealing_with_BondGraph ForceAnnealing_with_BondGraph_continued ForceAnnealing_with_BondGraph_continued_betteresults ForceAnnealing_with_BondGraph_contraction-expansion GeometryObjects Gui_displays_atomic_force_velocity IndependentFragmentGrids_IntegrationTest JobMarket_RobustOnKillsSegFaults JobMarket_StableWorkerPool JobMarket_unresolvable_hostname_fix ODR_violation_mpqc_open PartialCharges_OrthogonalSummation PythonUI_with_named_parameters QtGui_reactivate_TimeChanged_changes Recreated_GuiChecks RotateToPrincipalAxisSystem_UndoRedo StoppableMakroAction Subpackage_levmar Subpackage_vmg ThirdParty_MPQC_rebuilt_buildsystem TremoloParser_IncreasedPrecision TremoloParser_MultipleTimesteps Ubuntu_1604_changes stable
Last change on this file since 398fcd was 398fcd, checked in by Frederik Heber <heber@…>, 8 years ago

Converted validate subfolder into autotest suite.

  • so long only for target check0.
  • Property mode set to 100644
File size: 38.7 KB
Line 
1
2 MPQC: Massively Parallel Quantum Chemistry
3 Version 2.1.0-alpha-gcc3
4
5 Machine: i686-pc-linux-gnu
6 User: cljanss@aros.ca.sandia.gov
7 Start Time: Sat Apr 6 13:33:57 2002
8
9 Using ProcMessageGrp for message passing (number of nodes = 1).
10 Using PthreadThreadGrp for threading (number of threads = 2).
11 Using ProcMemoryGrp for distributed shared memory.
12 Total number of processors = 2
13 Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.
14
15 IntCoorGen: generated 3 coordinates.
16 Forming optimization coordinates:
17 SymmMolecularCoor::form_variable_coordinates()
18 expected 3 coordinates
19 found 2 variable coordinates
20 found 0 constant coordinates
21 Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-311gSS.kv.
22 Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.
23
24 CLSCF::init: total charge = 0
25
26 Starting from core Hamiltonian guess
27
28 Using symmetric orthogonalization.
29 n(SO): 4 3
30 Maximum orthogonalization residual = 1.9104
31 Minimum orthogonalization residual = 0.344888
32 docc = [ 3 2 ]
33 nbasis = 7
34
35 CLSCF::init: total charge = 0
36
37 Projecting guess wavefunction into the present basis set
38
39 SCF::compute: energy accuracy = 1.0000000e-06
40
41 integral intermediate storage = 31876 bytes
42 integral cache = 31967676 bytes
43 nuclear repulsion energy = 9.1571164588
44
45 565 integrals
46 iter 1 energy = -74.6468200575 delta = 7.47315e-01
47 565 integrals
48 iter 2 energy = -74.9403205745 delta = 2.28186e-01
49 565 integrals
50 iter 3 energy = -74.9595588694 delta = 6.73664e-02
51 565 integrals
52 iter 4 energy = -74.9606496999 delta = 1.99313e-02
53 565 integrals
54 iter 5 energy = -74.9607021286 delta = 4.63824e-03
55 565 integrals
56 iter 6 energy = -74.9607024815 delta = 3.51696e-04
57 565 integrals
58 iter 7 energy = -74.9607024827 delta = 2.28520e-05
59
60 HOMO is 2 B = -0.386942
61 LUMO is 4 A = 0.592900
62
63 total scf energy = -74.9607024827
64
65 Projecting the guess density.
66
67 The number of electrons in the guess density = 10
68 Using symmetric orthogonalization.
69 n(SO): 16 14
70 Maximum orthogonalization residual = 4.46641
71 Minimum orthogonalization residual = 0.0188915
72 The number of electrons in the projected density = 9.99139
73
74 docc = [ 3 2 ]
75 nbasis = 30
76
77 Molecular formula H2O
78
79 MPQC options:
80 matrixkit = <ReplSCMatrixKit>
81 filename = h2o_mp2006311gssc2opt
82 restart_file = h2o_mp2006311gssc2opt.ckpt
83 restart = no
84 checkpoint = no
85 savestate = no
86 do_energy = yes
87 do_gradient = no
88 optimize = yes
89 write_pdb = no
90 print_mole = yes
91 print_timings = yes
92
93 Entered memgrp based MP2 routine
94 nproc = 1
95 Memory available per node: 32000000 Bytes
96 Static memory used per node: 22456 Bytes
97 Total memory used per node: 274856 Bytes
98 Memory required for one pass: 274856 Bytes
99 Minimum memory required: 81896 Bytes
100 Batch size: 5
101 npass rest nbasis nshell nfuncmax
102 1 0 30 13 5
103 nocc nvir nfzc nfzv
104 5 25 0 0
105
106 SCF::compute: energy accuracy = 1.0000000e-08
107
108 integral intermediate storage = 260598 bytes
109 integral cache = 31731962 bytes
110 nuclear repulsion energy = 9.1571164588
111
112 76100 integrals
113 iter 1 energy = -75.7283928106 delta = 9.87876e-02
114 76172 integrals
115 iter 2 energy = -76.0314750633 delta = 3.60088e-02
116 76171 integrals
117 iter 3 energy = -76.0437203774 delta = 6.51247e-03
118 76172 integrals
119 iter 4 energy = -76.0452919297 delta = 2.49144e-03
120 76171 integrals
121 iter 5 energy = -76.0456219496 delta = 9.39494e-04
122 76171 integrals
123 iter 6 energy = -76.0456765838 delta = 5.90423e-04
124 76172 integrals
125 iter 7 energy = -76.0456769438 delta = 3.85386e-05
126 76172 integrals
127 iter 8 energy = -76.0456769852 delta = 1.27747e-05
128 76171 integrals
129 iter 9 energy = -76.0456769889 delta = 4.03046e-06
130 76172 integrals
131 iter 10 energy = -76.0456769891 delta = 9.71539e-07
132 76171 integrals
133 iter 11 energy = -76.0456769891 delta = 1.56233e-07
134 76172 integrals
135 iter 12 energy = -76.0456769891 delta = 3.13550e-08
136
137 HOMO is 2 B = -0.497601
138 LUMO is 4 A = 0.150997
139
140 total scf energy = -76.0456769891
141
142 Memory used for integral intermediates: 871938 Bytes
143 Memory used for integral storage: 15449059 Bytes
144 Size of global distributed array: 180000 Bytes
145 Beginning pass 1
146 Begin loop over shells (erep, 1.+2. q.t.)
147 working on shell pair ( 0 0), 2.2% complete
148 working on shell pair ( 3 2), 11.1% complete
149 working on shell pair ( 5 1), 20.0% complete
150 working on shell pair ( 6 3), 28.9% complete
151 working on shell pair ( 7 4), 37.8% complete
152 working on shell pair ( 8 4), 46.7% complete
153 working on shell pair ( 9 3), 55.6% complete
154 working on shell pair ( 10 1), 64.4% complete
155 working on shell pair ( 10 9), 73.3% complete
156 working on shell pair ( 11 6), 82.2% complete
157 working on shell pair ( 12 2), 91.1% complete
158 working on shell pair ( 12 10), 100.0% complete
159 End of loop over shells
160 Begin third q.t.
161 End of third q.t.
162 Begin fourth q.t.
163 End of fourth q.t.
164 Begin third and fourth q.b.t.
165 working on shell pair ( 0 0), 2.2% complete
166 working on shell pair ( 3 2), 11.1% complete
167 working on shell pair ( 5 1), 20.0% complete
168 working on shell pair ( 6 3), 28.9% complete
169 working on shell pair ( 7 4), 37.8% complete
170 working on shell pair ( 8 4), 46.7% complete
171 working on shell pair ( 9 3), 55.6% complete
172 working on shell pair ( 10 1), 64.4% complete
173 working on shell pair ( 10 9), 73.3% complete
174 working on shell pair ( 11 6), 82.2% complete
175 working on shell pair ( 12 2), 91.1% complete
176 working on shell pair ( 12 10), 100.0% complete
177 End of third and fourth q.b.t.
178 Done with pass 1
179
180 Largest first order coefficients (unique):
181 1 -0.04510001 2 B 2 B -> 5 B 5 B (+-+-)
182 2 -0.03742631 3 A 3 A -> 6 A 6 A (+-+-)
183 3 -0.03122608 2 B 3 A -> 5 B 6 A (+-+-)
184 4 -0.02685570 1 B 1 B -> 4 B 4 B (+-+-)
185 5 -0.02629418 2 B 3 A -> 5 B 6 A (++++)
186 6 0.02441203 2 B 1 B -> 5 B 6 B (+-+-)
187 7 -0.02404366 1 B 1 B -> 6 B 6 B (+-+-)
188 8 -0.02272080 1 B 1 B -> 5 A 5 A (+-+-)
189 9 -0.02189394 3 A 3 A -> 4 B 4 B (+-+-)
190 10 0.02150831 3 A 1 B -> 6 A 6 B (+-+-)
191
192 RHF energy [au]: -76.045676989113
193 MP2 correlation energy [au]: -0.235997495452
194 MP2 energy [au]: -76.281674484565
195
196 D1(MP2) = 0.00904811
197 S2 matrix 1-norm = 0.00687928
198 S2 matrix inf-norm = 0.02363838
199 S2 diagnostic = 0.00441398
200
201 Largest S2 values (unique determinants):
202 1 0.00464967 3 A -> 4 A
203 2 -0.00422359 1 B -> 6 B
204 3 0.00419635 2 B -> 13 B
205 4 0.00405114 1 B -> 3 B
206 5 -0.00395146 3 A -> 15 A
207 6 -0.00394674 1 B -> 9 B
208 7 0.00370244 1 B -> 14 B
209 8 0.00346762 1 B -> 10 B
210 9 0.00344737 2 A -> 6 A
211 10 -0.00320962 3 A -> 11 A
212
213 D2(MP1) = 0.11035210
214
215 CPHF: iter = 1 rms(P) = 0.0046752203 eps = 0.0000000100
216 CPHF: iter = 2 rms(P) = 0.0021023852 eps = 0.0000000100
217 CPHF: iter = 3 rms(P) = 0.0003315392 eps = 0.0000000100
218 CPHF: iter = 4 rms(P) = 0.0000311555 eps = 0.0000000100
219 CPHF: iter = 5 rms(P) = 0.0000068694 eps = 0.0000000100
220 CPHF: iter = 6 rms(P) = 0.0000010067 eps = 0.0000000100
221 CPHF: iter = 7 rms(P) = 0.0000000699 eps = 0.0000000100
222 CPHF: iter = 8 rms(P) = 0.0000000071 eps = 0.0000000100
223
224 Total MP2 gradient [au]:
225 1 O -0.0000000000 -0.0000000000 -0.0095482355
226 2 H 0.0113551286 -0.0000000000 0.0047741177
227 3 H -0.0113551286 0.0000000000 0.0047741177
228
229 Max Gradient : 0.0113551286 0.0001000000 no
230 Max Displacement : 0.0520178725 0.0001000000 no
231 Gradient*Displace: 0.0015664227 0.0001000000 no
232
233 taking step of size 0.074647
234
235 MBPT2: changing atomic coordinates:
236 Molecular formula: H2O
237 molecule<Molecule>: (
238 symmetry = c2
239 unit = "angstrom"
240 { n atoms geometry }={
241 1 O [ -0.0000000000 0.0000000000 0.3836008724]
242 2 H [ 0.7564492243 -0.0000000000 -0.1918004362]
243 3 H [ -0.7564492243 -0.0000000000 -0.1918004362]
244 }
245 )
246 Atomic Masses:
247 15.99491 1.00783 1.00783
248 Using symmetric orthogonalization.
249 n(SO): 16 14
250 Maximum orthogonalization residual = 4.53153
251 Minimum orthogonalization residual = 0.0175865
252
253 Entered memgrp based MP2 routine
254 nproc = 1
255 Memory available per node: 32000000 Bytes
256 Static memory used per node: 22456 Bytes
257 Total memory used per node: 274856 Bytes
258 Memory required for one pass: 274856 Bytes
259 Minimum memory required: 81896 Bytes
260 Batch size: 5
261 npass rest nbasis nshell nfuncmax
262 1 0 30 13 5
263 nocc nvir nfzc nfzv
264 5 25 0 0
265
266 SCF::compute: energy accuracy = 1.0000000e-08
267
268 integral intermediate storage = 260598 bytes
269 integral cache = 31731962 bytes
270 nuclear repulsion energy = 9.2582782157
271
272 Using symmetric orthogonalization.
273 n(SO): 16 14
274 Maximum orthogonalization residual = 4.53153
275 Minimum orthogonalization residual = 0.0175865
276 76165 integrals
277 iter 1 energy = -76.0423840210 delta = 8.84969e-02
278 76172 integrals
279 iter 2 energy = -76.0467389405 delta = 4.89143e-03
280 76171 integrals
281 iter 3 energy = -76.0468144900 delta = 7.67131e-04
282 76172 integrals
283 iter 4 energy = -76.0468157660 delta = 1.21937e-04
284 76171 integrals
285 iter 5 energy = -76.0468158853 delta = 1.95995e-05
286 76172 integrals
287 iter 6 energy = -76.0468159067 delta = 1.14085e-05
288 76172 integrals
289 iter 7 energy = -76.0468159090 delta = 3.48300e-06
290 76172 integrals
291 iter 8 energy = -76.0468159092 delta = 7.76513e-07
292 76171 integrals
293 iter 9 energy = -76.0468159092 delta = 1.70572e-07
294 76172 integrals
295 iter 10 energy = -76.0468159092 delta = 3.31695e-08
296
297 HOMO is 2 B = -0.499913
298 LUMO is 4 A = 0.151400
299
300 total scf energy = -76.0468159092
301
302 Memory used for integral intermediates: 871938 Bytes
303 Memory used for integral storage: 15449059 Bytes
304 Size of global distributed array: 180000 Bytes
305 Beginning pass 1
306 Begin loop over shells (erep, 1.+2. q.t.)
307 working on shell pair ( 0 0), 2.2% complete
308 working on shell pair ( 3 2), 11.1% complete
309 working on shell pair ( 5 1), 20.0% complete
310 working on shell pair ( 6 3), 28.9% complete
311 working on shell pair ( 7 4), 37.8% complete
312 working on shell pair ( 8 4), 46.7% complete
313 working on shell pair ( 9 3), 55.6% complete
314 working on shell pair ( 10 1), 64.4% complete
315 working on shell pair ( 10 9), 73.3% complete
316 working on shell pair ( 11 6), 82.2% complete
317 working on shell pair ( 12 2), 91.1% complete
318 working on shell pair ( 12 10), 100.0% complete
319 End of loop over shells
320 Begin third q.t.
321 End of third q.t.
322 Begin fourth q.t.
323 End of fourth q.t.
324 Begin third and fourth q.b.t.
325 working on shell pair ( 0 0), 2.2% complete
326 working on shell pair ( 3 2), 11.1% complete
327 working on shell pair ( 5 1), 20.0% complete
328 working on shell pair ( 6 3), 28.9% complete
329 working on shell pair ( 7 4), 37.8% complete
330 working on shell pair ( 8 4), 46.7% complete
331 working on shell pair ( 9 3), 55.6% complete
332 working on shell pair ( 10 1), 64.4% complete
333 working on shell pair ( 10 9), 73.3% complete
334 working on shell pair ( 11 6), 82.2% complete
335 working on shell pair ( 12 2), 91.1% complete
336 working on shell pair ( 12 10), 100.0% complete
337 End of third and fourth q.b.t.
338 Done with pass 1
339
340 Largest first order coefficients (unique):
341 1 -0.04495097 2 B 2 B -> 5 B 5 B (+-+-)
342 2 -0.03663033 3 A 3 A -> 6 A 6 A (+-+-)
343 3 0.03082621 2 B 3 A -> 5 B 6 A (+-+-)
344 4 -0.02700905 1 B 1 B -> 4 B 4 B (+-+-)
345 5 0.02589942 2 B 3 A -> 5 B 6 A (++++)
346 6 0.02457960 2 B 1 B -> 5 B 6 B (+-+-)
347 7 -0.02423428 1 B 1 B -> 6 B 6 B (+-+-)
348 8 -0.02205626 3 A 3 A -> 4 B 4 B (+-+-)
349 9 -0.02155043 3 A 1 B -> 6 A 6 B (+-+-)
350 10 -0.02108714 1 B 1 B -> 5 A 5 A (+-+-)
351
352 RHF energy [au]: -76.046815909162
353 MP2 correlation energy [au]: -0.235811409270
354 MP2 energy [au]: -76.282627318431
355
356 D1(MP2) = 0.00902217
357 S2 matrix 1-norm = 0.00661720
358 S2 matrix inf-norm = 0.02340045
359 S2 diagnostic = 0.00438122
360
361 Largest S2 values (unique determinants):
362 1 -0.00451884 3 A -> 4 A
363 2 0.00421331 1 B -> 6 B
364 3 0.00417527 2 B -> 13 B
365 4 -0.00416223 1 B -> 3 B
366 5 0.00398115 1 B -> 9 B
367 6 0.00388610 3 A -> 15 A
368 7 0.00367833 1 B -> 14 B
369 8 0.00341570 1 B -> 10 B
370 9 -0.00341117 2 A -> 6 A
371 10 0.00331722 3 A -> 11 A
372
373 D2(MP1) = 0.10986932
374
375 CPHF: iter = 1 rms(P) = 0.0044933006 eps = 0.0000000100
376 CPHF: iter = 2 rms(P) = 0.0020397300 eps = 0.0000000100
377 CPHF: iter = 3 rms(P) = 0.0003248365 eps = 0.0000000100
378 CPHF: iter = 4 rms(P) = 0.0000315169 eps = 0.0000000100
379 CPHF: iter = 5 rms(P) = 0.0000067576 eps = 0.0000000100
380 CPHF: iter = 6 rms(P) = 0.0000009890 eps = 0.0000000100
381 CPHF: iter = 7 rms(P) = 0.0000000698 eps = 0.0000000100
382 CPHF: iter = 8 rms(P) = 0.0000000067 eps = 0.0000000100
383
384 Total MP2 gradient [au]:
385 1 O 0.0000000000 -0.0000000000 -0.0135261761
386 2 H -0.0019928638 -0.0000000000 0.0067630881
387 3 H 0.0019928638 0.0000000000 0.0067630881
388
389 Max Gradient : 0.0135261761 0.0001000000 no
390 Max Displacement : 0.0330084729 0.0001000000 no
391 Gradient*Displace: 0.0005857168 0.0001000000 no
392
393 taking step of size 0.060935
394
395 MBPT2: changing atomic coordinates:
396 Molecular formula: H2O
397 molecule<Molecule>: (
398 symmetry = c2
399 unit = "angstrom"
400 { n atoms geometry }={
401 1 O [ -0.0000000000 0.0000000000 0.4010682052]
402 2 H [ 0.7452965978 -0.0000000000 -0.2005341026]
403 3 H [ -0.7452965978 -0.0000000000 -0.2005341026]
404 }
405 )
406 Atomic Masses:
407 15.99491 1.00783 1.00783
408 Using symmetric orthogonalization.
409 n(SO): 16 14
410 Maximum orthogonalization residual = 4.54656
411 Minimum orthogonalization residual = 0.0177267
412
413 Entered memgrp based MP2 routine
414 nproc = 1
415 Memory available per node: 32000000 Bytes
416 Static memory used per node: 22456 Bytes
417 Total memory used per node: 274856 Bytes
418 Memory required for one pass: 274856 Bytes
419 Minimum memory required: 81896 Bytes
420 Batch size: 5
421 npass rest nbasis nshell nfuncmax
422 1 0 30 13 5
423 nocc nvir nfzc nfzv
424 5 25 0 0
425
426 SCF::compute: energy accuracy = 1.0000000e-08
427
428 integral intermediate storage = 260598 bytes
429 integral cache = 31731962 bytes
430 nuclear repulsion energy = 9.1948345711
431
432 Using symmetric orthogonalization.
433 n(SO): 16 14
434 Maximum orthogonalization residual = 4.54656
435 Minimum orthogonalization residual = 0.0177267
436 76171 integrals
437 iter 1 energy = -76.0431960780 delta = 8.70728e-02
438 76172 integrals
439 iter 2 energy = -76.0461457466 delta = 6.35229e-03
440 76172 integrals
441 iter 3 energy = -76.0462141777 delta = 1.12861e-03
442 76172 integrals
443 iter 4 energy = -76.0462171088 delta = 1.55213e-04
444 76172 integrals
445 iter 5 energy = -76.0462175221 delta = 4.85688e-05
446 76172 integrals
447 iter 6 energy = -76.0462176217 delta = 2.38598e-05
448 76172 integrals
449 iter 7 energy = -76.0462176277 delta = 5.64041e-06
450 76172 integrals
451 iter 8 energy = -76.0462176279 delta = 8.97236e-07
452 76172 integrals
453 iter 9 energy = -76.0462176279 delta = 1.04845e-07
454 76172 integrals
455 iter 10 energy = -76.0462176279 delta = 1.96666e-08
456
457 HOMO is 2 B = -0.500598
458 LUMO is 4 A = 0.149626
459
460 total scf energy = -76.0462176279
461
462 Memory used for integral intermediates: 871938 Bytes
463 Memory used for integral storage: 15449059 Bytes
464 Size of global distributed array: 180000 Bytes
465 Beginning pass 1
466 Begin loop over shells (erep, 1.+2. q.t.)
467 working on shell pair ( 0 0), 2.2% complete
468 working on shell pair ( 3 2), 11.1% complete
469 working on shell pair ( 5 1), 20.0% complete
470 working on shell pair ( 6 3), 28.9% complete
471 working on shell pair ( 7 4), 37.8% complete
472 working on shell pair ( 8 4), 46.7% complete
473 working on shell pair ( 9 3), 55.6% complete
474 working on shell pair ( 10 1), 64.4% complete
475 working on shell pair ( 10 9), 73.3% complete
476 working on shell pair ( 11 6), 82.2% complete
477 working on shell pair ( 12 2), 91.1% complete
478 working on shell pair ( 12 10), 100.0% complete
479 End of loop over shells
480 Begin third q.t.
481 End of third q.t.
482 Begin fourth q.t.
483 End of fourth q.t.
484 Begin third and fourth q.b.t.
485 working on shell pair ( 0 0), 2.2% complete
486 working on shell pair ( 3 2), 11.1% complete
487 working on shell pair ( 5 1), 20.0% complete
488 working on shell pair ( 6 3), 28.9% complete
489 working on shell pair ( 7 4), 37.8% complete
490 working on shell pair ( 8 4), 46.7% complete
491 working on shell pair ( 9 3), 55.6% complete
492 working on shell pair ( 10 1), 64.4% complete
493 working on shell pair ( 10 9), 73.3% complete
494 working on shell pair ( 11 6), 82.2% complete
495 working on shell pair ( 12 2), 91.1% complete
496 working on shell pair ( 12 10), 100.0% complete
497 End of third and fourth q.b.t.
498 Done with pass 1
499
500 Largest first order coefficients (unique):
501 1 -0.04497848 2 B 2 B -> 5 B 5 B (+-+-)
502 2 -0.03593428 3 A 3 A -> 6 A 6 A (+-+-)
503 3 0.03052531 2 B 3 A -> 5 B 6 A (+-+-)
504 4 -0.02777706 1 B 1 B -> 4 B 4 B (+-+-)
505 5 0.02555396 2 B 3 A -> 5 B 6 A (++++)
506 6 0.02469724 2 B 1 B -> 5 B 6 B (+-+-)
507 7 -0.02433789 1 B 1 B -> 6 B 6 B (+-+-)
508 8 -0.02230554 3 A 3 A -> 4 B 4 B (+-+-)
509 9 -0.02142438 3 A 1 B -> 6 A 6 B (+-+-)
510 10 -0.02109062 2 B 1 B -> 6 B 5 B (++++)
511
512 RHF energy [au]: -76.046217627892
513 MP2 correlation energy [au]: -0.236675212752
514 MP2 energy [au]: -76.282892840644
515
516 D1(MP2) = 0.00926878
517 S2 matrix 1-norm = 0.00659134
518 S2 matrix inf-norm = 0.02379199
519 S2 diagnostic = 0.00449848
520
521 Largest S2 values (unique determinants):
522 1 0.00472224 3 A -> 4 A
523 2 -0.00450655 1 B -> 6 B
524 3 -0.00420068 1 B -> 3 B
525 4 -0.00418088 2 B -> 13 B
526 5 -0.00417744 1 B -> 9 B
527 6 -0.00390041 3 A -> 15 A
528 7 -0.00374821 1 B -> 14 B
529 8 -0.00352942 2 A -> 6 A
530 9 -0.00340568 1 B -> 10 B
531 10 0.00333867 3 A -> 11 A
532
533 D2(MP1) = 0.11093323
534
535 CPHF: iter = 1 rms(P) = 0.0045846623 eps = 0.0000000100
536 CPHF: iter = 2 rms(P) = 0.0021512225 eps = 0.0000000100
537 CPHF: iter = 3 rms(P) = 0.0003484117 eps = 0.0000000100
538 CPHF: iter = 4 rms(P) = 0.0000364364 eps = 0.0000000100
539 CPHF: iter = 5 rms(P) = 0.0000077625 eps = 0.0000000100
540 CPHF: iter = 6 rms(P) = 0.0000010837 eps = 0.0000000100
541 CPHF: iter = 7 rms(P) = 0.0000000786 eps = 0.0000000100
542 CPHF: iter = 8 rms(P) = 0.0000000076 eps = 0.0000000100
543
544 Total MP2 gradient [au]:
545 1 O 0.0000000000 -0.0000000000 0.0012745543
546 2 H 0.0000086088 -0.0000000000 -0.0006372771
547 3 H -0.0000086088 0.0000000000 -0.0006372771
548
549 Max Gradient : 0.0012745543 0.0001000000 no
550 Max Displacement : 0.0032293455 0.0001000000 no
551 Gradient*Displace: 0.0000061298 0.0001000000 yes
552
553 taking step of size 0.006128
554
555 MBPT2: changing atomic coordinates:
556 Molecular formula: H2O
557 molecule<Molecule>: (
558 symmetry = c2
559 unit = "angstrom"
560 { n atoms geometry }={
561 1 O [ -0.0000000000 0.0000000000 0.3993593091]
562 2 H [ 0.7466550391 -0.0000000000 -0.1996796545]
563 3 H [ -0.7466550391 -0.0000000000 -0.1996796545]
564 }
565 )
566 Atomic Masses:
567 15.99491 1.00783 1.00783
568 Using symmetric orthogonalization.
569 n(SO): 16 14
570 Maximum orthogonalization residual = 4.54437
571 Minimum orthogonalization residual = 0.0177201
572
573 Entered memgrp based MP2 routine
574 nproc = 1
575 Memory available per node: 32000000 Bytes
576 Static memory used per node: 22456 Bytes
577 Total memory used per node: 274856 Bytes
578 Memory required for one pass: 274856 Bytes
579 Minimum memory required: 81896 Bytes
580 Batch size: 5
581 npass rest nbasis nshell nfuncmax
582 1 0 30 13 5
583 nocc nvir nfzc nfzv
584 5 25 0 0
585
586 SCF::compute: energy accuracy = 1.0000000e-08
587
588 integral intermediate storage = 260598 bytes
589 integral cache = 31731962 bytes
590 nuclear repulsion energy = 9.1992563041
591
592 Using symmetric orthogonalization.
593 n(SO): 16 14
594 Maximum orthogonalization residual = 4.54437
595 Minimum orthogonalization residual = 0.0177201
596 76171 integrals
597 iter 1 energy = -76.0462692830 delta = 8.91168e-02
598 76172 integrals
599 iter 2 energy = -76.0462985526 delta = 6.36918e-04
600 76172 integrals
601 iter 3 energy = -76.0462992097 delta = 1.07896e-04
602 76172 integrals
603 iter 4 energy = -76.0462992346 delta = 1.49963e-05
604 76172 integrals
605 iter 5 energy = -76.0462992379 delta = 5.06729e-06
606 76172 integrals
607 iter 6 energy = -76.0462992382 delta = 1.02603e-06
608 76172 integrals
609 iter 7 energy = -76.0462992382 delta = 4.02874e-07
610 76172 integrals
611 iter 8 energy = -76.0462992382 delta = 9.06439e-08
612 76172 integrals
613 iter 9 energy = -76.0462992382 delta = 1.06378e-08
614
615 HOMO is 2 B = -0.500511
616 LUMO is 4 A = 0.149785
617
618 total scf energy = -76.0462992382
619
620 Memory used for integral intermediates: 871938 Bytes
621 Memory used for integral storage: 15449059 Bytes
622 Size of global distributed array: 180000 Bytes
623 Beginning pass 1
624 Begin loop over shells (erep, 1.+2. q.t.)
625 working on shell pair ( 0 0), 2.2% complete
626 working on shell pair ( 3 2), 11.1% complete
627 working on shell pair ( 5 1), 20.0% complete
628 working on shell pair ( 6 3), 28.9% complete
629 working on shell pair ( 7 4), 37.8% complete
630 working on shell pair ( 8 4), 46.7% complete
631 working on shell pair ( 9 3), 55.6% complete
632 working on shell pair ( 10 1), 64.4% complete
633 working on shell pair ( 10 9), 73.3% complete
634 working on shell pair ( 11 6), 82.2% complete
635 working on shell pair ( 12 2), 91.1% complete
636 working on shell pair ( 12 10), 100.0% complete
637 End of loop over shells
638 Begin third q.t.
639 End of third q.t.
640 Begin fourth q.t.
641 End of fourth q.t.
642 Begin third and fourth q.b.t.
643 working on shell pair ( 0 0), 2.2% complete
644 working on shell pair ( 3 2), 11.1% complete
645 working on shell pair ( 5 1), 20.0% complete
646 working on shell pair ( 6 3), 28.9% complete
647 working on shell pair ( 7 4), 37.8% complete
648 working on shell pair ( 8 4), 46.7% complete
649 working on shell pair ( 9 3), 55.6% complete
650 working on shell pair ( 10 1), 64.4% complete
651 working on shell pair ( 10 9), 73.3% complete
652 working on shell pair ( 11 6), 82.2% complete
653 working on shell pair ( 12 2), 91.1% complete
654 working on shell pair ( 12 10), 100.0% complete
655 End of third and fourth q.b.t.
656 Done with pass 1
657
658 Largest first order coefficients (unique):
659 1 -0.04497774 2 B 2 B -> 5 B 5 B (+-+-)
660 2 -0.03600874 3 A 3 A -> 6 A 6 A (+-+-)
661 3 -0.03055788 2 B 3 A -> 5 B 6 A (+-+-)
662 4 -0.02770846 1 B 1 B -> 4 B 4 B (+-+-)
663 5 -0.02559066 2 B 3 A -> 5 B 6 A (++++)
664 6 0.02468448 2 B 1 B -> 5 B 6 B (+-+-)
665 7 -0.02432534 1 B 1 B -> 6 B 6 B (+-+-)
666 8 -0.02228377 3 A 3 A -> 4 B 4 B (+-+-)
667 9 0.02143558 3 A 1 B -> 6 A 6 B (+-+-)
668 10 -0.02108019 2 B 1 B -> 6 B 5 B (++++)
669
670 RHF energy [au]: -76.046299238216
671 MP2 correlation energy [au]: -0.236596606823
672 MP2 energy [au]: -76.282895845039
673
674 D1(MP2) = 0.00924579
675 S2 matrix 1-norm = 0.00659735
676 S2 matrix inf-norm = 0.02376072
677 S2 diagnostic = 0.00448793
678
679 Largest S2 values (unique determinants):
680 1 -0.00470607 3 A -> 4 A
681 2 0.00448074 1 B -> 6 B
682 3 0.00419442 1 B -> 3 B
683 4 0.00418059 2 B -> 13 B
684 5 0.00416135 1 B -> 9 B
685 6 0.00389972 3 A -> 15 A
686 7 0.00374211 1 B -> 14 B
687 8 0.00351959 2 A -> 6 A
688 9 -0.00340658 1 B -> 10 B
689 10 0.00333852 3 A -> 11 A
690
691 D2(MP1) = 0.11084203
692
693 CPHF: iter = 1 rms(P) = 0.0045792957 eps = 0.0000000100
694 CPHF: iter = 2 rms(P) = 0.0021424069 eps = 0.0000000100
695 CPHF: iter = 3 rms(P) = 0.0003463418 eps = 0.0000000100
696 CPHF: iter = 4 rms(P) = 0.0000359482 eps = 0.0000000100
697 CPHF: iter = 5 rms(P) = 0.0000076703 eps = 0.0000000100
698 CPHF: iter = 6 rms(P) = 0.0000010751 eps = 0.0000000100
699 CPHF: iter = 7 rms(P) = 0.0000000778 eps = 0.0000000100
700 CPHF: iter = 8 rms(P) = 0.0000000075 eps = 0.0000000100
701
702 Total MP2 gradient [au]:
703 1 O 0.0000000000 -0.0000000000 0.0000091475
704 2 H 0.0000307882 -0.0000000000 -0.0000045737
705 3 H -0.0000307882 0.0000000000 -0.0000045737
706
707 Max Gradient : 0.0000307882 0.0001000000 yes
708 Max Displacement : 0.0001209408 0.0001000000 no
709 Gradient*Displace: 0.0000000067 0.0001000000 yes
710
711 taking step of size 0.000168
712
713 MBPT2: changing atomic coordinates:
714 Molecular formula: H2O
715 molecule<Molecule>: (
716 symmetry = c2
717 unit = "angstrom"
718 { n atoms geometry }={
719 1 O [ -0.0000000000 0.0000000000 0.3993894869]
720 2 H [ 0.7465910400 -0.0000000000 -0.1996947434]
721 3 H [ -0.7465910400 -0.0000000000 -0.1996947434]
722 }
723 )
724 Atomic Masses:
725 15.99491 1.00783 1.00783
726 Using symmetric orthogonalization.
727 n(SO): 16 14
728 Maximum orthogonalization residual = 4.54452
729 Minimum orthogonalization residual = 0.0177179
730
731 Entered memgrp based MP2 routine
732 nproc = 1
733 Memory available per node: 32000000 Bytes
734 Static memory used per node: 22456 Bytes
735 Total memory used per node: 274856 Bytes
736 Memory required for one pass: 274856 Bytes
737 Minimum memory required: 81896 Bytes
738 Batch size: 5
739 npass rest nbasis nshell nfuncmax
740 1 0 30 13 5
741 nocc nvir nfzc nfzv
742 5 25 0 0
743
744 SCF::compute: energy accuracy = 1.0000000e-08
745
746 integral intermediate storage = 260598 bytes
747 integral cache = 31731962 bytes
748 nuclear repulsion energy = 9.1994861607
749
750 Using symmetric orthogonalization.
751 n(SO): 16 14
752 Maximum orthogonalization residual = 4.54452
753 Minimum orthogonalization residual = 0.0177179
754 76171 integrals
755 iter 1 energy = -76.0462992493 delta = 8.89074e-02
756 76172 integrals
757 iter 2 energy = -76.0462994569 delta = 1.11870e-05
758 76172 integrals
759 iter 3 energy = -76.0462994573 delta = 1.74312e-06
760 76172 integrals
761 iter 4 energy = -76.0462994573 delta = 2.97036e-07
762 76172 integrals
763 iter 5 energy = -76.0462994573 delta = 5.60247e-08
764 76172 integrals
765 iter 6 energy = -76.0462994573 delta = 3.01533e-08
766
767 HOMO is 2 B = -0.500516
768 LUMO is 4 A = 0.149785
769
770 total scf energy = -76.0462994573
771
772 Memory used for integral intermediates: 871938 Bytes
773 Memory used for integral storage: 15449059 Bytes
774 Size of global distributed array: 180000 Bytes
775 Beginning pass 1
776 Begin loop over shells (erep, 1.+2. q.t.)
777 working on shell pair ( 0 0), 2.2% complete
778 working on shell pair ( 3 2), 11.1% complete
779 working on shell pair ( 5 1), 20.0% complete
780 working on shell pair ( 6 3), 28.9% complete
781 working on shell pair ( 7 4), 37.8% complete
782 working on shell pair ( 8 4), 46.7% complete
783 working on shell pair ( 9 3), 55.6% complete
784 working on shell pair ( 10 1), 64.4% complete
785 working on shell pair ( 10 9), 73.3% complete
786 working on shell pair ( 11 6), 82.2% complete
787 working on shell pair ( 12 2), 91.1% complete
788 working on shell pair ( 12 10), 100.0% complete
789 End of loop over shells
790 Begin third q.t.
791 End of third q.t.
792 Begin fourth q.t.
793 End of fourth q.t.
794 Begin third and fourth q.b.t.
795 working on shell pair ( 0 0), 2.2% complete
796 working on shell pair ( 3 2), 11.1% complete
797 working on shell pair ( 5 1), 20.0% complete
798 working on shell pair ( 6 3), 28.9% complete
799 working on shell pair ( 7 4), 37.8% complete
800 working on shell pair ( 8 4), 46.7% complete
801 working on shell pair ( 9 3), 55.6% complete
802 working on shell pair ( 10 1), 64.4% complete
803 working on shell pair ( 10 9), 73.3% complete
804 working on shell pair ( 11 6), 82.2% complete
805 working on shell pair ( 12 2), 91.1% complete
806 working on shell pair ( 12 10), 100.0% complete
807 End of third and fourth q.b.t.
808 Done with pass 1
809
810 Largest first order coefficients (unique):
811 1 -0.04497741 2 B 2 B -> 5 B 5 B (+-+-)
812 2 -0.03600678 3 A 3 A -> 6 A 6 A (+-+-)
813 3 -0.03055692 2 B 3 A -> 5 B 6 A (+-+-)
814 4 -0.02770880 1 B 1 B -> 4 B 4 B (+-+-)
815 5 -0.02558971 2 B 3 A -> 5 B 6 A (++++)
816 6 -0.02468486 2 B 1 B -> 5 B 6 B (+-+-)
817 7 -0.02432583 1 B 1 B -> 6 B 6 B (+-+-)
818 8 -0.02228397 3 A 3 A -> 4 B 4 B (+-+-)
819 9 -0.02143561 3 A 1 B -> 6 A 6 B (+-+-)
820 10 0.02108051 2 B 1 B -> 6 B 5 B (++++)
821
822 RHF energy [au]: -76.046299457322
823 MP2 correlation energy [au]: -0.236596390524
824 MP2 energy [au]: -76.282895847846
825
826 D1(MP2) = 0.00924578
827 S2 matrix 1-norm = 0.00659679
828 S2 matrix inf-norm = 0.02376013
829 S2 diagnostic = 0.00448787
830
831 Largest S2 values (unique determinants):
832 1 -0.00470577 3 A -> 4 A
833 2 -0.00448067 1 B -> 6 B
834 3 -0.00419474 1 B -> 3 B
835 4 -0.00418055 2 B -> 13 B
836 5 0.00416133 1 B -> 9 B
837 6 0.00389958 3 A -> 15 A
838 7 0.00374206 1 B -> 14 B
839 8 0.00351949 2 A -> 6 A
840 9 -0.00340647 1 B -> 10 B
841 10 0.00333864 3 A -> 11 A
842
843 D2(MP1) = 0.11084103
844
845 CPHF: iter = 1 rms(P) = 0.0045788397 eps = 0.0000000100
846 CPHF: iter = 2 rms(P) = 0.0021422380 eps = 0.0000000100
847 CPHF: iter = 3 rms(P) = 0.0003463289 eps = 0.0000000100
848 CPHF: iter = 4 rms(P) = 0.0000359508 eps = 0.0000000100
849 CPHF: iter = 5 rms(P) = 0.0000076701 eps = 0.0000000100
850 CPHF: iter = 6 rms(P) = 0.0000010751 eps = 0.0000000100
851 CPHF: iter = 7 rms(P) = 0.0000000778 eps = 0.0000000100
852 CPHF: iter = 8 rms(P) = 0.0000000075 eps = 0.0000000100
853
854 Total MP2 gradient [au]:
855 1 O 0.0000000000 -0.0000000000 -0.0000010798
856 2 H -0.0000009119 -0.0000000000 0.0000005399
857 3 H 0.0000009119 0.0000000000 0.0000005399
858
859 Max Gradient : 0.0000010798 0.0001000000 yes
860 Max Displacement : 0.0000019377 0.0001000000 yes
861 Gradient*Displace: 0.0000000000 0.0001000000 yes
862
863 All convergence criteria have been met.
864 The optimization has converged.
865
866 Value of the MolecularEnergy: -76.2828958478
867
868 MBPT2:
869 Function Parameters:
870 value_accuracy = 8.459803e-07 (1.000000e-06) (computed)
871 gradient_accuracy = 0.000000e+00 (4.622716e-08) (computed)
872 hessian_accuracy = 0.000000e+00 (1.000000e-04)
873
874 Molecular Coordinates:
875 IntMolecularCoor Parameters:
876 update_bmat = no
877 scale_bonds = 1
878 scale_bends = 1
879 scale_tors = 1
880 scale_outs = 1
881 symmetry_tolerance = 1.000000e-05
882 simple_tolerance = 1.000000e-03
883 coordinate_tolerance = 1.000000e-07
884 have_fixed_values = 0
885 max_update_steps = 100
886 max_update_disp = 0.500000
887 have_fixed_values = 0
888
889 Molecular formula: H2O
890 molecule<Molecule>: (
891 symmetry = c2
892 unit = "angstrom"
893 { n atoms geometry }={
894 1 O [ -0.0000000000 0.0000000000 0.3993894869]
895 2 H [ 0.7465910400 -0.0000000000 -0.1996947434]
896 3 H [ -0.7465910400 -0.0000000000 -0.1996947434]
897 }
898 )
899 Atomic Masses:
900 15.99491 1.00783 1.00783
901
902 Bonds:
903 STRE s1 0.95724 1 2 O-H
904 STRE s2 0.95724 1 3 O-H
905 Bends:
906 BEND b1 102.51106 2 1 3 H-O-H
907
908 SymmMolecularCoor Parameters:
909 change_coordinates = no
910 transform_hessian = yes
911 max_kappa2 = 10.000000
912
913 GaussianBasisSet:
914 nbasis = 30
915 nshell = 13
916 nprim = 24
917 name = "6-311G**"
918 Reference Wavefunction:
919 Function Parameters:
920 value_accuracy = 8.459803e-09 (1.000000e-08) (computed)
921 gradient_accuracy = 0.000000e+00 (1.000000e-06)
922 hessian_accuracy = 0.000000e+00 (1.000000e-04)
923
924 Molecule:
925 Molecular formula: H2O
926 molecule<Molecule>: (
927 symmetry = c2
928 unit = "angstrom"
929 { n atoms geometry }={
930 1 O [ -0.0000000000 0.0000000000 0.3993894869]
931 2 H [ 0.7465910400 -0.0000000000 -0.1996947434]
932 3 H [ -0.7465910400 -0.0000000000 -0.1996947434]
933 }
934 )
935 Atomic Masses:
936 15.99491 1.00783 1.00783
937
938 GaussianBasisSet:
939 nbasis = 30
940 nshell = 13
941 nprim = 24
942 name = "6-311G**"
943 SCF Parameters:
944 maxiter = 40
945 density_reset_frequency = 10
946 level_shift = 0.000000
947
948 CLSCF Parameters:
949 charge = 0
950 ndocc = 5
951 docc = [ 3 2 ]
952
953
954 The following keywords in "h2o_mp2006311gssc2opt.in" were ignored:
955 mpqc:mole:reference:guess_wavefunction:multiplicity
956 mpqc:mole:reference:multiplicity
957
958 CPU Wall
959mpqc: 6.07 6.55
960 calc: 5.89 6.35
961 mp2-mem: 5.85 6.30
962 Laj: 0.27 0.32
963 make_gmat for Laj: 0.23 0.28
964 gmat: 0.23 0.28
965 Pab and Wab: 0.00 0.00
966 Pkj and Wkj: 0.14 0.12
967 make_gmat for Wkj: 0.07 0.07
968 gmat: 0.07 0.07
969 cphf: 0.57 0.62
970 gmat: 0.46 0.53
971 hcore contrib.: 0.10 0.10
972 mp2 passes: 2.29 2.35
973 1. q.b.t.: 0.03 0.03
974 2. q.b.t.: 0.02 0.02
975 3. q.t.: 0.04 0.03
976 3.qbt+4.qbt+non-sep contrib.: 1.16 1.22
977 4. q.t.: 0.02 0.02
978 Pab and Wab: 0.09 0.08
979 Pkj and Wkj: 0.01 0.02
980 Waj and Laj: 0.01 0.02
981 compute ecorr: 0.02 0.01
982 divide (ia|jb)'s: 0.00 0.00
983 erep+1.qt+2.qt: 0.87 0.90
984 overlap contrib.: 0.03 0.03
985 sep 2PDM contrib.: 0.75 0.98
986 vector: 1.05 1.12
987 density: 0.01 0.01
988 evals: 0.02 0.04
989 extrap: 0.05 0.05
990 fock: 0.79 0.85
991 accum: 0.00 0.00
992 ao_gmat: 0.52 0.60
993 start thread: 0.50 0.52
994 stop thread: 0.00 0.07
995 init pmax: 0.00 0.00
996 local data: 0.00 0.01
997 setup: 0.11 0.10
998 sum: 0.00 0.00
999 symm: 0.14 0.13
1000 input: 0.18 0.20
1001 vector: 0.02 0.03
1002 density: 0.00 0.00
1003 evals: 0.01 0.00
1004 extrap: 0.01 0.00
1005 fock: 0.00 0.02
1006 accum: 0.00 0.00
1007 ao_gmat: 0.00 0.01
1008 start thread: 0.00 0.00
1009 stop thread: 0.00 0.00
1010 init pmax: 0.00 0.00
1011 local data: 0.00 0.00
1012 setup: 0.00 0.00
1013 sum: 0.00 0.00
1014 symm: 0.00 0.01
1015
1016 End Time: Sat Apr 6 13:34:04 2002
1017
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