source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/input_mp2r12aph2o.out

Candidate_v1.7.1 stable v1.7.1
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: 16.7 KB
RevLine 
[0b990d]1 Reading file /home/cljanss/src/SC/lib/atominfo.kv.
2
3 MPQC: Massively Parallel Quantum Chemistry
4 Version 2.2.0-alpha
5
6 Machine: i686-pc-linux-gnu
7 User: cljanss@aros.ca.sandia.gov
8 Start Time: Tue Aug 5 15:49:03 2003
9
10 Using ProcMessageGrp for message passing (number of nodes = 1).
11 Using PthreadThreadGrp for threading (number of threads = 1).
12 Using ProcMemoryGrp for distributed shared memory.
13 Total number of processors = 1
14
15 Using IntegralV3 by default for molecular integrals evaluation
16
17 Reading file /home/cljanss/src/SC/lib/atominfo.kv.
18 Molecule: setting point group to c2v
19 Reading file /home/cljanss/src/SC/lib/basis/cc-pvdz.kv.
20 Reading file /home/cljanss/src/SC/lib/basis/dz_LdunningR.kv.
21
22 CLSCF::init: total charge = 0
23
24 Starting from core Hamiltonian guess
25
26 Using symmetric orthogonalization.
27 n(basis): 8 0 2 4
28 Maximum orthogonalization residual = 3.55837
29 Minimum orthogonalization residual = 0.0548457
30 docc = [ 3 0 1 1 ]
31 nbasis = 14
32
33 CLSCF::init: total charge = 0
34
35 Projecting guess wavefunction into the present basis set
36
37 SCF::compute: energy accuracy = 1.0000000e-06
38
39 integral intermediate storage = 519368 bytes
40 integral cache = 7478952 bytes
41 nuclear repulsion energy = 9.2914265473
42
43 4284 integrals
44 iter 1 energy = -75.6893255510 delta = 2.35794e-01
45 4284 integrals
46 iter 2 energy = -75.9959253056 delta = 5.94340e-02
47 4284 integrals
48 iter 3 energy = -76.0084774960 delta = 1.43169e-02
49 4284 integrals
50 iter 4 energy = -76.0094084571 delta = 5.74147e-03
51 4284 integrals
52 iter 5 energy = -76.0095448253 delta = 1.47363e-03
53 4284 integrals
54 iter 6 energy = -76.0095547336 delta = 5.71251e-04
55 4284 integrals
56 iter 7 energy = -76.0095555406 delta = 1.91052e-04
57 4284 integrals
58 iter 8 energy = -76.0095555569 delta = 3.02118e-05
59 4284 integrals
60 iter 9 energy = -76.0095555575 delta = 5.37654e-06
61 4284 integrals
62 iter 10 energy = -76.0095555576 delta = 1.52405e-06
63
64 HOMO is 1 B1 = -0.506579
65 LUMO is 4 A1 = 0.221661
66
67 total scf energy = -76.0095555576
68
69 Projecting the guess density.
70
71 The number of electrons in the guess density = 10
72 Using symmetric orthogonalization.
73 n(basis): 11 2 4 7
74 Maximum orthogonalization residual = 3.72313
75 Minimum orthogonalization residual = 0.0336016
76 The number of electrons in the projected density = 9.9926
77
78 docc = [ 3 0 1 1 ]
79 nbasis = 24
80 MBPT2: auto-freezing 1 core orbitals
81 Reading file /home/cljanss/src/SC/lib/basis/aug-cc-pvtz.kv.
82
83 Molecular formula H2O
84
85 MPQC options:
86 matrixkit = <ReplSCMatrixKit>
87 filename = input_mp2r12aph2o
88 restart_file = input_mp2r12aph2o.ckpt
89 restart = no
90 checkpoint = no
91 savestate = no
92 do_energy = yes
93 do_gradient = no
94 optimize = no
95 write_pdb = no
96 print_mole = yes
97 print_timings = yes
98
99
100 SCF::compute: energy accuracy = 1.0000000e-08
101
102 integral intermediate storage = 1604320 bytes
103 integral cache = 6390880 bytes
104 nuclear repulsion energy = 9.2914265473
105
106 31972 integrals
107 iter 1 energy = -75.9885781400 delta = 1.63544e-01
108 31972 integrals
109 iter 2 energy = -76.0262431855 delta = 1.19924e-02
110 31972 integrals
111 iter 3 energy = -76.0269970274 delta = 2.00747e-03
112 31972 integrals
113 iter 4 energy = -76.0270254917 delta = 4.21768e-04
114 31972 integrals
115 iter 5 energy = -76.0270274173 delta = 9.91434e-05
116 31972 integrals
117 iter 6 energy = -76.0270277067 delta = 4.44256e-05
118 31972 integrals
119 iter 7 energy = -76.0270277113 delta = 6.15181e-06
120 31972 integrals
121 iter 8 energy = -76.0270277116 delta = 1.77595e-06
122 31972 integrals
123 iter 9 energy = -76.0270277116 delta = 2.20851e-07
124 31972 integrals
125 iter 10 energy = -76.0270277116 delta = 3.68033e-08
126 31972 integrals
127 iter 11 energy = -76.0270277116 delta = 1.31965e-08
128
129 HOMO is 1 B1 = -0.493537
130 LUMO is 4 A1 = 0.187487
131
132 total scf energy = -76.0270277116
133
134 Entered SBS A intermediates evaluator
135 nproc = 1
136 Memory available per node: 8000000 Bytes
137 Static memory used per node: 1746496 Bytes
138 Total memory used per node: 2117440 Bytes
139 Memory required for one pass: 2117440 Bytes
140 Minimum memory required: 1839232 Bytes
141 Batch size: 4
142 npass rest nbasis nshell nfuncmax
143 1 0 24 11 5
144 nocc nvir nfzc nfzv
145 5 19 1 0
146 Memory used for integral storage: 1731520 Bytes
147 Size of global distributed array: 221184 Bytes
148 Will hold transformed integrals in memory
149 Beginning pass 1
150 Begin loop over shells (grt, 1.+2. q.t.)
151 working on shell pair ( 0 0), 1.5% complete
152 working on shell pair ( 3 0), 10.6% complete
153 working on shell pair ( 4 2), 19.7% complete
154 working on shell pair ( 5 3), 28.8% complete
155 working on shell pair ( 6 3), 37.9% complete
156 working on shell pair ( 7 2), 47.0% complete
157 working on shell pair ( 8 0), 56.1% complete
158 working on shell pair ( 8 6), 65.2% complete
159 working on shell pair ( 9 3), 74.2% complete
160 working on shell pair ( 9 9), 83.3% complete
161 working on shell pair ( 10 5), 92.4% complete
162 End of loop over shells
163 Begin third q.t.
164 End of third q.t.
165 Begin fourth q.t.
166 End of fourth q.t.
167
168 Entered ABS A intermediates evaluator
169 nproc = 1
170 Memory available per node: 8000000 Bytes
171 Static memory used per node: 2633840 Bytes
172 Total memory used per node: 3012200 Bytes
173 Memory required for one pass: 3012200 Bytes
174 Minimum memory required: 2731400 Bytes
175 Batch size: 4
176 npass rest nbasis nshell nfuncmax nbasis(ABS) nshell(ABS) nfuncmax(ABS)
177 1 0 24 11 5 92 31 7
178 nocc nvir nfzc nfzv
179 5 19 1 0
180 Using canonical orthogonalization.
181 n(basis): 35 12 18 27
182 Maximum orthogonalization residual = 6.85353
183 Minimum orthogonalization residual = 0.000373953
184 Memory used for integral storage: 2544240 Bytes
185 Size of global distributed array: 235520 Bytes
186 Will hold transformed integrals in memory
187 Beginning pass 1
188 Begin loop over shells (grt, 1.+2. q.t.)
189 working on shell pair ( 0 0), 0.3% complete
190 working on shell pair ( 1 3), 10.3% complete
191 working on shell pair ( 2 6), 20.2% complete
192 working on shell pair ( 3 9), 30.2% complete
193 working on shell pair ( 4 12), 40.2% complete
194 working on shell pair ( 5 15), 50.1% complete
195 working on shell pair ( 6 18), 60.1% complete
196 working on shell pair ( 7 21), 70.1% complete
197 working on shell pair ( 8 24), 80.1% complete
198 working on shell pair ( 9 27), 90.0% complete
199 working on shell pair ( 10 30), 100.0% complete
200 End of loop over shells
201 Begin fourth q.t.
202 End of fourth q.t.
203
204 Basis Set completeness diagnostics:
205 -Tr(V)/Tr(B) for alpha-alpha pairs: 0.082447
206 -Tr(V)/Tr(B) for alpha-beta pairs: 0.158348
207
208 Alpha-alpha MBPT2-R12/A pair energies:
209 i j mp2(ij) r12(ij) mp2-r12(ij)
210 ----- ----- ------------ ------------ ------------
211 2 1 -0.003944929 -0.000635330 -0.004580259
212 3 1 -0.003704675 -0.000811230 -0.004515905
213 3 2 -0.012560766 -0.001617760 -0.014178526
214 4 1 -0.003911019 -0.001185825 -0.005096844
215 4 2 -0.013246854 -0.001806721 -0.015053575
216 4 3 -0.013195512 -0.002255539 -0.015451052
217
218 Alpha-beta MBPT2-R12/A pair energies:
219 i j mp2(ij) r12(ij) mp2-r12(ij)
220 ----- ----- ------------ ------------ ------------
221 1 1 -0.008950914 -0.003276598 -0.012227512
222 1 2 -0.007119377 -0.003166928 -0.010286306
223 1 3 -0.005583738 -0.003137682 -0.008721420
224 1 4 -0.005471599 -0.003734644 -0.009206243
225 2 1 -0.007119377 -0.003166928 -0.010286306
226 2 2 -0.019568851 -0.003586703 -0.023155554
227 2 3 -0.009446518 -0.001479796 -0.010926314
228 2 4 -0.007801792 -0.002142239 -0.009944031
229 3 1 -0.005583738 -0.003137682 -0.008721420
230 3 2 -0.009446518 -0.001479796 -0.010926314
231 3 3 -0.017350797 -0.005523902 -0.022874699
232 3 4 -0.008302544 -0.002905660 -0.011208204
233 4 1 -0.005471599 -0.003734644 -0.009206243
234 4 2 -0.007801792 -0.002142239 -0.009944031
235 4 3 -0.008302544 -0.002905660 -0.011208204
236 4 4 -0.016919424 -0.006295581 -0.023215005
237
238 RHF energy [au]: -76.027027711611
239 MP2 correlation energy [au]: -0.200804879000
240 (MBPT2)-R12/ A correlation energy [au]: -0.060129088666
241 MBPT2-R12/ A correlation energy [au]: -0.260933967666
242 MBPT2-R12/ A energy [au]: -76.287961679277
243
244
245 Alpha-alpha MBPT2-R12/A' pair energies:
246 i j mp2(ij) r12(ij) mp2-r12(ij)
247 ----- ----- ------------ ------------ ------------
248 2 1 -0.003944929 -0.000632911 -0.004577841
249 3 1 -0.003704675 -0.000811230 -0.004515905
250 3 2 -0.012560766 -0.001625852 -0.014186618
251 4 1 -0.003911019 -0.001185829 -0.005096848
252 4 2 -0.013246854 -0.001806721 -0.015053575
253 4 3 -0.013195512 -0.002263421 -0.015458933
254
255 Alpha-beta MBPT2-R12/A' pair energies:
256 i j mp2(ij) r12(ij) mp2-r12(ij)
257 ----- ----- ------------ ------------ ------------
258 1 1 -0.008950914 -0.003018415 -0.011969329
259 1 2 -0.007119377 -0.003168199 -0.010287576
260 1 3 -0.005583738 -0.003130998 -0.008714736
261 1 4 -0.005471599 -0.003734588 -0.009206187
262 2 1 -0.007119377 -0.003168199 -0.010287576
263 2 2 -0.019568851 -0.003667388 -0.023236239
264 2 3 -0.009446518 -0.001482039 -0.010928557
265 2 4 -0.007801792 -0.002142239 -0.009944031
266 3 1 -0.005583738 -0.003130998 -0.008714736
267 3 2 -0.009446518 -0.001482039 -0.010928557
268 3 3 -0.017350797 -0.005620231 -0.022971028
269 3 4 -0.008302544 -0.002907266 -0.011209810
270 4 1 -0.005471599 -0.003734588 -0.009206187
271 4 2 -0.007801792 -0.002142239 -0.009944031
272 4 3 -0.008302544 -0.002907266 -0.011209810
273 4 4 -0.016919424 -0.006471462 -0.023390886
274
275 RHF energy [au]: -76.027027711611
276 MP2 correlation energy [au]: -0.200804879000
277 (MBPT2)-R12/A' correlation energy [au]: -0.060234119594
278 MBPT2-R12/A' correlation energy [au]: -0.261038998595
279 MBPT2-R12/A' energy [au]: -76.288066710206
280
281Value of the MolecularEnergy: -76.2880667102
282
283 MBPT2_R12:
284 Standard Approximation: A'
285 Spin-adapted algorithm: false
286 Transformed Integrals file: /tmp/r12ints.dat
287
288 Auxiliary Basis:
289 GaussianBasisSet:
290 nbasis = 92
291 nshell = 31
292 nprim = 44
293 name = "aug-cc-pVTZ"
294
295 MBPT2:
296 Function Parameters:
297 value_accuracy = 1.694878e-07 (1.000000e-06) (computed)
298 gradient_accuracy = 0.000000e+00 (1.000000e-06)
299 hessian_accuracy = 0.000000e+00 (1.000000e-04)
300
301 Molecule:
302 Molecular formula: H2O
303 molecule<Molecule>: (
304 symmetry = c2v
305 symmetry_frame = [
306 [ -0.0000000000000000 0.0000000000000000 1.0000000000000000]
307 [ 1.0000000000000000 0.0000000000000000 -0.0000000000000000]
308 [ -0.0000000000000000 1.0000000000000000 -0.0000000000000000]]
309 unit = "angstrom"
310 { n atoms geometry }={
311 1 O [ -0.0641272226 0.0000000000 0.0000000000]
312 2 H [ 0.5088727774 -0.0000000000 0.7540000000]
313 3 H [ 0.5088727774 -0.0000000000 -0.7540000000]
314 }
315 )
316 Atomic Masses:
317 15.99491 1.00783 1.00783
318
319 GaussianBasisSet:
320 nbasis = 24
321 nshell = 11
322 nprim = 24
323 name = "cc-pVDZ"
324 Reference Wavefunction:
325 Function Parameters:
326 value_accuracy = 1.694878e-09 (1.000000e-08) (computed)
327 gradient_accuracy = 0.000000e+00 (1.000000e-06)
328 hessian_accuracy = 0.000000e+00 (1.000000e-04)
329
330 Molecule:
331 Molecular formula: H2O
332 molecule<Molecule>: (
333 symmetry = c2v
334 symmetry_frame = [
335 [ -0.0000000000000000 0.0000000000000000 1.0000000000000000]
336 [ 1.0000000000000000 0.0000000000000000 -0.0000000000000000]
337 [ -0.0000000000000000 1.0000000000000000 -0.0000000000000000]]
338 unit = "angstrom"
339 { n atoms geometry }={
340 1 O [ -0.0641272226 0.0000000000 0.0000000000]
341 2 H [ 0.5088727774 -0.0000000000 0.7540000000]
342 3 H [ 0.5088727774 -0.0000000000 -0.7540000000]
343 }
344 )
345 Atomic Masses:
346 15.99491 1.00783 1.00783
347
348 GaussianBasisSet:
349 nbasis = 24
350 nshell = 11
351 nprim = 24
352 name = "cc-pVDZ"
353 SCF Parameters:
354 maxiter = 40
355 density_reset_frequency = 10
356 savestate_iter = 0
357 savestate_frequency = 1
358 level_shift = 0.000000
359
360 CLSCF Parameters:
361 charge = 0
362 ndocc = 5
363 docc = [ 3 0 1 1 ]
364
365
366 The following keywords in "input_mp2r12aph2o.in" were ignored:
367 mpqc:mole:total_charge
368
369 CPU Wall
370mpqc: 3.20 6.45
371 calc: 2.94 6.20
372 mp2-r12/a energy: 2.94 6.20
373 mp2-r12/a pair energies: 0.00 0.00
374 mp2-r12/a' pair energies: 0.01 0.01
375 r12a-abs-mem: 1.49 3.01
376 mp2-r12/a passes: 1.45 2.97
377 4. q.t.: 0.02 0.02
378 MO ints store: 0.00 0.00
379 grt+1.qt+2.qt: 1.43 2.95
380 mp2-r12a intermeds: 0.00 0.00
381 MO ints contraction: 0.00 0.00
382 MO ints retrieve: 0.00 0.00
383 r12a-sbs-mem: 0.38 0.84
384 mp2-r12/a passes: 0.38 0.83
385 3. q.t.: 0.00 0.00
386 4. q.t.: 0.00 0.00
387 MO ints store: 0.00 0.00
388 compute emp2: 0.00 0.00
389 grt+1.qt+2.qt: 0.37 0.83
390 mp2-r12a intermeds: 0.00 0.00
391 MO ints contraction: 0.00 0.00
392 MO ints retrieve: 0.00 0.00
393 vector: 1.06 2.33
394 density: 0.00 0.00
395 evals: 0.00 0.00
396 extrap: 0.01 0.01
397 fock: 1.04 2.31
398 accum: 0.00 0.00
399 ao_gmat: 1.00 2.27
400 start thread: 1.00 2.27
401 stop thread: 0.00 0.00
402 init pmax: 0.00 0.00
403 local data: 0.00 0.00
404 setup: 0.02 0.02
405 sum: 0.00 0.00
406 symm: 0.02 0.02
407 input: 0.26 0.26
408 vector: 0.16 0.16
409 density: 0.00 0.00
410 evals: 0.00 0.00
411 extrap: 0.01 0.00
412 fock: 0.14 0.15
413 accum: 0.00 0.00
414 ao_gmat: 0.13 0.12
415 start thread: 0.13 0.12
416 stop thread: 0.00 0.00
417 init pmax: 0.00 0.00
418 local data: 0.00 0.00
419 setup: 0.01 0.01
420 sum: 0.00 0.00
421 symm: 0.01 0.01
422
423 End Time: Tue Aug 5 15:49:10 2003
424
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