source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/mp2r12_mp2r12slashaprime10ccpvdzaugccpvdzc2v.out

Candidate_v1.6.1
Last change on this file was 860145, checked in by Frederik Heber <heber@…>, 9 years ago

Merge commit '0b990dfaa8c6007a996d030163a25f7f5fc8a7e7' as 'ThirdParty/mpqc_open'
  • Property mode set to 100644
File size: 17.2 KB
Line 
1
2 MPQC: Massively Parallel Quantum Chemistry
3 Version 2.2.0-alpha
4
5 Machine: i686-pc-linux-gnu
6 User: cljanss@aros.ca.sandia.gov
7 Start Time: Tue Aug 5 15:49:25 2003
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/cljanss/src/SC/lib/atominfo.kv.
17
18 IntCoorGen: generated 3 coordinates.
19 Forming optimization coordinates:
20 SymmMolecularCoor::form_variable_coordinates()
21 expected 3 coordinates
22 found 2 variable coordinates
23 found 0 constant coordinates
24 Reading file /home/cljanss/src/SC/lib/basis/cc-pvdz.kv.
25 Reading file /home/cljanss/src/SC/lib/basis/dz_LdunningR.kv.
26
27 CLSCF::init: total charge = 0
28
29 Starting from core Hamiltonian guess
30
31 Using symmetric orthogonalization.
32 n(basis): 8 0 4 2
33 Maximum orthogonalization residual = 3.50763
34 Minimum orthogonalization residual = 0.0574104
35 docc = [ 3 0 1 1 ]
36 nbasis = 14
37
38 CLSCF::init: total charge = 0
39
40 Projecting guess wavefunction into the present basis set
41
42 SCF::compute: energy accuracy = 1.0000000e-06
43
44 integral intermediate storage = 519368 bytes
45 integral cache = 31478952 bytes
46 nuclear repulsion energy = 9.1571164588
47
48 4284 integrals
49 iter 1 energy = -75.6929826973 delta = 2.35942e-01
50 4284 integrals
51 iter 2 energy = -75.9969199201 delta = 5.90609e-02
52 4284 integrals
53 iter 3 energy = -76.0095041153 delta = 1.43489e-02
54 4284 integrals
55 iter 4 energy = -76.0104942081 delta = 5.95029e-03
56 4284 integrals
57 iter 5 energy = -76.0106554883 delta = 1.61684e-03
58 4284 integrals
59 iter 6 energy = -76.0106673002 delta = 6.25926e-04
60 4284 integrals
61 iter 7 energy = -76.0106682882 delta = 2.13656e-04
62 4284 integrals
63 iter 8 energy = -76.0106683083 delta = 3.37517e-05
64 4284 integrals
65 iter 9 energy = -76.0106683092 delta = 6.20338e-06
66 4284 integrals
67 iter 10 energy = -76.0106683092 delta = 1.59873e-06
68
69 HOMO is 1 B2 = -0.504005
70 LUMO is 4 A1 = 0.218660
71
72 total scf energy = -76.0106683092
73
74 Projecting the guess density.
75
76 The number of electrons in the guess density = 10
77 Using symmetric orthogonalization.
78 n(basis): 11 2 7 4
79 Maximum orthogonalization residual = 3.66509
80 Minimum orthogonalization residual = 0.0352018
81 The number of electrons in the projected density = 9.99253
82
83 docc = [ 3 0 1 1 ]
84 nbasis = 24
85 Reading file /home/cljanss/src/SC/lib/basis/aug-cc-pvdz.kv.
86
87 Molecular formula H2O
88
89 MPQC options:
90 matrixkit = <ReplSCMatrixKit>
91 filename = mp2r12_mp2r12slashaprime10ccpvdzaugccpvdzc2v
92 restart_file = mp2r12_mp2r12slashaprime10ccpvdzaugccpvdzc2v.ckpt
93 restart = no
94 checkpoint = no
95 savestate = no
96 do_energy = yes
97 do_gradient = no
98 optimize = no
99 write_pdb = no
100 print_mole = yes
101 print_timings = yes
102
103
104 SCF::compute: energy accuracy = 1.0000000e-08
105
106 integral intermediate storage = 1604320 bytes
107 integral cache = 30390880 bytes
108 nuclear repulsion energy = 9.1571164588
109
110 31972 integrals
111 iter 1 energy = -75.9894459794 delta = 1.63329e-01
112 31972 integrals
113 iter 2 energy = -76.0251605458 delta = 1.17686e-02
114 31972 integrals
115 iter 3 energy = -76.0258587095 delta = 1.94237e-03
116 31972 integrals
117 iter 4 energy = -76.0258857767 delta = 4.37784e-04
118 31972 integrals
119 iter 5 energy = -76.0258879700 delta = 1.05751e-04
120 31972 integrals
121 iter 6 energy = -76.0258882354 delta = 4.25530e-05
122 31972 integrals
123 iter 7 energy = -76.0258882399 delta = 5.95052e-06
124 31972 integrals
125 iter 8 energy = -76.0258882402 delta = 2.04017e-06
126 31972 integrals
127 iter 9 energy = -76.0258882403 delta = 3.87937e-07
128 31972 integrals
129 iter 10 energy = -76.0258882403 delta = 5.58911e-08
130 31972 integrals
131 iter 11 energy = -76.0258882403 delta = 1.32442e-08
132
133 HOMO is 1 B2 = -0.491067
134 LUMO is 4 A1 = 0.185922
135
136 total scf energy = -76.0258882403
137
138 Entered SBS A intermediates evaluator
139 nproc = 1
140 Memory available per node: 32000000 Bytes
141 Static memory used per node: 1746496 Bytes
142 Total memory used per node: 2117440 Bytes
143 Memory required for one pass: 2117440 Bytes
144 Minimum memory required: 1839232 Bytes
145 Batch size: 4
146 npass rest nbasis nshell nfuncmax
147 1 0 24 11 5
148 nocc nvir nfzc nfzv
149 5 19 1 0
150 Memory used for integral storage: 1731520 Bytes
151 Size of global distributed array: 221184 Bytes
152 Will hold transformed integrals in memory
153 Beginning pass 1
154 Begin loop over shells (grt, 1.+2. q.t.)
155 working on shell pair ( 0 0), 1.5% complete
156 working on shell pair ( 3 0), 10.6% complete
157 working on shell pair ( 4 2), 19.7% complete
158 working on shell pair ( 5 3), 28.8% complete
159 working on shell pair ( 6 3), 37.9% complete
160 working on shell pair ( 7 2), 47.0% complete
161 working on shell pair ( 8 0), 56.1% complete
162 working on shell pair ( 8 6), 65.2% complete
163 working on shell pair ( 9 3), 74.2% complete
164 working on shell pair ( 9 9), 83.3% complete
165 working on shell pair ( 10 5), 92.4% complete
166 End of loop over shells
167 Begin third q.t.
168 End of third q.t.
169 Begin fourth q.t.
170 End of fourth q.t.
171
172 Entered ABS A intermediates evaluator
173 nproc = 1
174 Memory available per node: 32000000 Bytes
175 Static memory used per node: 1766664 Bytes
176 Total memory used per node: 1966264 Bytes
177 Memory required for one pass: 1966264 Bytes
178 Minimum memory required: 1817944 Bytes
179 Batch size: 4
180 npass rest nbasis nshell nfuncmax nbasis(ABS) nshell(ABS) nfuncmax(ABS)
181 1 0 24 11 5 41 18 5
182 nocc nvir nfzc nfzv
183 5 19 1 0
184 Using canonical orthogonalization.
185 n(basis): 18 4 12 7
186 Maximum orthogonalization residual = 5.65442
187 Minimum orthogonalization residual = 0.00288355
188 Memory used for integral storage: 1738240 Bytes
189 Size of global distributed array: 104960 Bytes
190 Will hold transformed integrals in memory
191 Beginning pass 1
192 Begin loop over shells (grt, 1.+2. q.t.)
193 working on shell pair ( 0 0), 0.5% complete
194 working on shell pair ( 1 1), 10.1% complete
195 working on shell pair ( 2 2), 19.7% complete
196 working on shell pair ( 3 3), 29.3% complete
197 working on shell pair ( 4 4), 38.9% complete
198 working on shell pair ( 5 5), 48.5% complete
199 working on shell pair ( 6 6), 58.1% complete
200 working on shell pair ( 7 7), 67.7% complete
201 working on shell pair ( 8 8), 77.3% complete
202 working on shell pair ( 9 9), 86.9% complete
203 working on shell pair ( 10 10), 96.5% complete
204 End of loop over shells
205 Begin fourth q.t.
206 End of fourth q.t.
207
208 Basis Set completeness diagnostics:
209 -Tr(V)/Tr(B) for alpha-alpha pairs: 0.089284
210 -Tr(V)/Tr(B) for alpha-beta pairs: 0.161984
211
212 Alpha-alpha MBPT2-R12/A pair energies:
213 i j mp2(ij) r12(ij) mp2-r12(ij)
214 ----- ----- ------------ ------------ ------------
215 2 1 -0.003960461 -0.001320330 -0.005280791
216 3 1 -0.003747485 -0.001683595 -0.005431080
217 3 2 -0.012542918 -0.001992856 -0.014535774
218 4 1 -0.003902777 -0.002216150 -0.006118926
219 4 2 -0.013243015 -0.002184662 -0.015427676
220 4 3 -0.013233124 -0.002586589 -0.015819713
221
222 Alpha-beta MBPT2-R12/A pair energies:
223 i j mp2(ij) r12(ij) mp2-r12(ij)
224 ----- ----- ------------ ------------ ------------
225 1 1 -0.008947046 -0.004152508 -0.013099554
226 1 2 -0.007126329 -0.003853651 -0.010979980
227 1 3 -0.005670300 -0.003889940 -0.009560240
228 1 4 -0.005513297 -0.004666563 -0.010179860
229 2 1 -0.007126329 -0.003853651 -0.010979980
230 2 2 -0.019751020 -0.004663582 -0.024414602
231 2 3 -0.009497153 -0.002305946 -0.011803099
232 2 4 -0.007762950 -0.003392967 -0.011155917
233 3 1 -0.005670300 -0.003889940 -0.009560240
234 3 2 -0.009497153 -0.002305946 -0.011803099
235 3 3 -0.017329041 -0.006957723 -0.024286764
236 3 4 -0.008329162 -0.004363087 -0.012692249
237 4 1 -0.005513297 -0.004666563 -0.010179860
238 4 2 -0.007762950 -0.003392967 -0.011155917
239 4 3 -0.008329162 -0.004363087 -0.012692249
240 4 4 -0.016925640 -0.007869918 -0.024795558
241
242 RHF energy [au]: -76.025888240260
243 MP2 correlation energy [au]: -0.201380908046
244 (MBPT2)-R12/ A correlation energy [au]: -0.080572222742
245 MBPT2-R12/ A correlation energy [au]: -0.281953130788
246 MBPT2-R12/ A energy [au]: -76.307841371048
247
248
249 Alpha-alpha MBPT2-R12/A' pair energies:
250 i j mp2(ij) r12(ij) mp2-r12(ij)
251 ----- ----- ------------ ------------ ------------
252 2 1 -0.003960461 -0.001317756 -0.005278217
253 3 1 -0.003747485 -0.001683595 -0.005431080
254 3 2 -0.012542918 -0.001994326 -0.014537244
255 4 1 -0.003902777 -0.002216166 -0.006118943
256 4 2 -0.013243015 -0.002184662 -0.015427676
257 4 3 -0.013233124 -0.002589307 -0.015822431
258
259 Alpha-beta MBPT2-R12/A' pair energies:
260 i j mp2(ij) r12(ij) mp2-r12(ij)
261 ----- ----- ------------ ------------ ------------
262 1 1 -0.008947046 -0.003809393 -0.012756439
263 1 2 -0.007126329 -0.003853955 -0.010980284
264 1 3 -0.005670300 -0.003876967 -0.009547267
265 1 4 -0.005513297 -0.004667061 -0.010180358
266 2 1 -0.007126329 -0.003853955 -0.010980284
267 2 2 -0.019751020 -0.004726766 -0.024477786
268 2 3 -0.009497153 -0.002310632 -0.011807785
269 2 4 -0.007762950 -0.003392967 -0.011155917
270 3 1 -0.005670300 -0.003876967 -0.009547267
271 3 2 -0.009497153 -0.002310632 -0.011807785
272 3 3 -0.017329041 -0.007039993 -0.024369033
273 3 4 -0.008329162 -0.004363060 -0.012692222
274 4 1 -0.005513297 -0.004667061 -0.010180358
275 4 2 -0.007762950 -0.003392967 -0.011155917
276 4 3 -0.008329162 -0.004363060 -0.012692222
277 4 4 -0.016925640 -0.007956595 -0.024882235
278
279 RHF energy [au]: -76.025888240260
280 MP2 correlation energy [au]: -0.201380908046
281 (MBPT2)-R12/A' correlation energy [au]: -0.080447844585
282 MBPT2-R12/A' correlation energy [au]: -0.281828752630
283 MBPT2-R12/A' energy [au]: -76.307716992891
284
285Value of the MolecularEnergy: -76.3077169929
286
287 MBPT2_R12:
288 Standard Approximation: A'
289 Spin-adapted algorithm: false
290 Transformed Integrals file: /tmp/r12ints.dat
291
292 Auxiliary Basis:
293 GaussianBasisSet:
294 nbasis = 41
295 nshell = 18
296 nprim = 31
297 name = "aug-cc-pVDZ"
298
299 MBPT2:
300 Function Parameters:
301 value_accuracy = 1.718623e-07 (1.000000e-06) (computed)
302 gradient_accuracy = 0.000000e+00 (1.000000e-06)
303 hessian_accuracy = 0.000000e+00 (1.000000e-04)
304
305 Molecular Coordinates:
306 IntMolecularCoor Parameters:
307 update_bmat = no
308 scale_bonds = 1
309 scale_bends = 1
310 scale_tors = 1
311 scale_outs = 1
312 symmetry_tolerance = 1.000000e-05
313 simple_tolerance = 1.000000e-03
314 coordinate_tolerance = 1.000000e-07
315 have_fixed_values = 0
316 max_update_steps = 100
317 max_update_disp = 0.500000
318 have_fixed_values = 0
319
320 Molecular formula: H2O
321 molecule<Molecule>: (
322 symmetry = c2v
323 unit = "angstrom"
324 { n atoms geometry }={
325 1 O [ 0.0000000000 0.0000000000 0.3693729440]
326 2 H [ 0.7839758990 0.0000000000 -0.1846864720]
327 3 H [ -0.7839758990 -0.0000000000 -0.1846864720]
328 }
329 )
330 Atomic Masses:
331 15.99491 1.00783 1.00783
332
333 Bonds:
334 STRE s1 0.96000 1 2 O-H
335 STRE s2 0.96000 1 3 O-H
336 Bends:
337 BEND b1 109.50000 2 1 3 H-O-H
338
339 SymmMolecularCoor Parameters:
340 change_coordinates = no
341 transform_hessian = yes
342 max_kappa2 = 10.000000
343
344 GaussianBasisSet:
345 nbasis = 24
346 nshell = 11
347 nprim = 24
348 name = "cc-pVDZ"
349 Reference Wavefunction:
350 Function Parameters:
351 value_accuracy = 1.718623e-09 (1.000000e-08) (computed)
352 gradient_accuracy = 0.000000e+00 (1.000000e-06)
353 hessian_accuracy = 0.000000e+00 (1.000000e-04)
354
355 Molecule:
356 Molecular formula: H2O
357 molecule<Molecule>: (
358 symmetry = c2v
359 unit = "angstrom"
360 { n atoms geometry }={
361 1 O [ 0.0000000000 0.0000000000 0.3693729440]
362 2 H [ 0.7839758990 0.0000000000 -0.1846864720]
363 3 H [ -0.7839758990 -0.0000000000 -0.1846864720]
364 }
365 )
366 Atomic Masses:
367 15.99491 1.00783 1.00783
368
369 GaussianBasisSet:
370 nbasis = 24
371 nshell = 11
372 nprim = 24
373 name = "cc-pVDZ"
374 SCF Parameters:
375 maxiter = 40
376 density_reset_frequency = 10
377 savestate_iter = 0
378 savestate_frequency = 1
379 level_shift = 0.000000
380
381 CLSCF Parameters:
382 charge = 0
383 ndocc = 5
384 docc = [ 3 0 1 1 ]
385
386
387 The following keywords in "mp2r12_mp2r12slashaprime10ccpvdzaugccpvdzc2v.in" were ignored:
388 mpqc:mole:reference:guess_wavefunction:multiplicity
389 mpqc:mole:reference:multiplicity
390
391 CPU Wall
392mpqc: 2.53 2.57
393 calc: 2.27 2.32
394 mp2-r12/a energy: 2.27 2.31
395 mp2-r12/a pair energies: 0.00 0.00
396 mp2-r12/a' pair energies: 0.01 0.01
397 r12a-abs-mem: 0.78 0.79
398 mp2-r12/a passes: 0.77 0.78
399 4. q.t.: 0.00 0.00
400 MO ints store: 0.00 0.00
401 grt+1.qt+2.qt: 0.77 0.78
402 mp2-r12a intermeds: 0.00 0.00
403 MO ints contraction: 0.00 0.00
404 MO ints retrieve: 0.00 0.00
405 r12a-sbs-mem: 0.38 0.38
406 mp2-r12/a passes: 0.37 0.37
407 3. q.t.: 0.00 0.00
408 4. q.t.: 0.00 0.00
409 MO ints store: 0.00 0.00
410 compute emp2: 0.00 0.00
411 grt+1.qt+2.qt: 0.37 0.37
412 mp2-r12a intermeds: 0.01 0.00
413 MO ints contraction: 0.01 0.00
414 MO ints retrieve: 0.00 0.00
415 vector: 1.10 1.13
416 density: 0.00 0.00
417 evals: 0.00 0.00
418 extrap: 0.01 0.01
419 fock: 1.09 1.11
420 accum: 0.00 0.00
421 ao_gmat: 1.05 1.07
422 start thread: 1.04 1.07
423 stop thread: 0.00 0.00
424 init pmax: 0.00 0.00
425 local data: 0.00 0.00
426 setup: 0.01 0.02
427 sum: 0.00 0.00
428 symm: 0.02 0.02
429 input: 0.26 0.26
430 vector: 0.16 0.16
431 density: 0.00 0.00
432 evals: 0.00 0.00
433 extrap: 0.01 0.01
434 fock: 0.15 0.15
435 accum: 0.00 0.00
436 ao_gmat: 0.13 0.13
437 start thread: 0.13 0.13
438 stop thread: 0.00 0.00
439 init pmax: 0.00 0.00
440 local data: 0.00 0.00
441 setup: 0.01 0.01
442 sum: 0.00 0.00
443 symm: 0.01 0.01
444
445 End Time: Tue Aug 5 15:49:28 2003
446
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