source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/mp2r12_mp2r12slasha00ccpvdzccpvdzc2v.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: 13.9 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 15:49:13 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
86 Molecular formula H2O
87
88 MPQC options:
89 matrixkit = <ReplSCMatrixKit>
90 filename = mp2r12_mp2r12slasha00ccpvdzccpvdzc2v
91 restart_file = mp2r12_mp2r12slasha00ccpvdzccpvdzc2v.ckpt
92 restart = no
93 checkpoint = no
94 savestate = no
95 do_energy = yes
96 do_gradient = no
97 optimize = no
98 write_pdb = no
99 print_mole = yes
100 print_timings = yes
101
102
103 SCF::compute: energy accuracy = 1.0000000e-08
104
105 integral intermediate storage = 1604320 bytes
106 integral cache = 30390880 bytes
107 nuclear repulsion energy = 9.1571164588
108
109 31972 integrals
110 iter 1 energy = -75.9894459794 delta = 1.63329e-01
111 31972 integrals
112 iter 2 energy = -76.0251605458 delta = 1.17686e-02
113 31972 integrals
114 iter 3 energy = -76.0258587095 delta = 1.94237e-03
115 31972 integrals
116 iter 4 energy = -76.0258857767 delta = 4.37784e-04
117 31972 integrals
118 iter 5 energy = -76.0258879700 delta = 1.05751e-04
119 31972 integrals
120 iter 6 energy = -76.0258882354 delta = 4.25530e-05
121 31972 integrals
122 iter 7 energy = -76.0258882399 delta = 5.95052e-06
123 31972 integrals
124 iter 8 energy = -76.0258882402 delta = 2.04017e-06
125 31972 integrals
126 iter 9 energy = -76.0258882403 delta = 3.87937e-07
127 31972 integrals
128 iter 10 energy = -76.0258882403 delta = 5.58911e-08
129 31972 integrals
130 iter 11 energy = -76.0258882403 delta = 1.32442e-08
131
132 HOMO is 1 B2 = -0.491067
133 LUMO is 4 A1 = 0.185922
134
135 total scf energy = -76.0258882403
136
137 Entered SBS A intermediates evaluator
138 nproc = 1
139 Memory available per node: 32000000 Bytes
140 Static memory used per node: 1746496 Bytes
141 Total memory used per node: 2308096 Bytes
142 Memory required for one pass: 2308096 Bytes
143 Minimum memory required: 1858816 Bytes
144 Batch size: 5
145 npass rest nbasis nshell nfuncmax
146 1 0 24 11 5
147 nocc nvir nfzc nfzv
148 5 19 0 0
149 Memory used for integral storage: 1731520 Bytes
150 Size of global distributed array: 345600 Bytes
151 Will hold transformed integrals in memory
152 Beginning pass 1
153 Begin loop over shells (grt, 1.+2. q.t.)
154 working on shell pair ( 0 0), 1.5% complete
155 working on shell pair ( 3 0), 10.6% complete
156 working on shell pair ( 4 2), 19.7% complete
157 working on shell pair ( 5 3), 28.8% complete
158 working on shell pair ( 6 3), 37.9% complete
159 working on shell pair ( 7 2), 47.0% complete
160 working on shell pair ( 8 0), 56.1% complete
161 working on shell pair ( 8 6), 65.2% complete
162 working on shell pair ( 9 3), 74.2% complete
163 working on shell pair ( 9 9), 83.3% complete
164 working on shell pair ( 10 5), 92.4% complete
165 End of loop over shells
166 Begin third q.t.
167 End of third q.t.
168 Begin fourth q.t.
169 End of fourth q.t.
170
171 Basis Set completeness diagnostics:
172 -Tr(V)/Tr(B) for alpha-alpha pairs: 0.066312
173 -Tr(V)/Tr(B) for alpha-beta pairs: 0.145067
174
175 Alpha-alpha MBPT2-R12/A pair energies:
176 i j mp2(ij) r12(ij) mp2-r12(ij)
177 ----- ----- ------------ ------------ ------------
178 2 1 -0.000022444 -0.004660911 -0.004683354
179 3 1 -0.000234727 -0.002114530 -0.002349258
180 3 2 -0.003960461 -0.002165920 -0.006126381
181 4 1 -0.000264442 -0.002127523 -0.002391965
182 4 2 -0.003747485 -0.002497287 -0.006244772
183 4 3 -0.012542918 -0.002301250 -0.014844168
184 5 1 -0.000289040 -0.001873172 -0.002162212
185 5 2 -0.003902777 -0.002824889 -0.006727665
186 5 3 -0.013243015 -0.002380362 -0.015623377
187 5 4 -0.013233124 -0.002602685 -0.015835809
188
189 Alpha-beta MBPT2-R12/A pair energies:
190 i j mp2(ij) r12(ij) mp2-r12(ij)
191 ----- ----- ------------ ------------ ------------
192 1 1 -0.000427901 -0.228976094 -0.229403995
193 1 2 -0.000129905 -0.014032973 -0.014162878
194 1 3 -0.000116259 -0.001953795 -0.002070054
195 1 4 -0.000149795 -0.003048044 -0.003197839
196 1 5 -0.000151731 -0.001932187 -0.002083917
197 2 1 -0.000129905 -0.014032973 -0.014162878
198 2 2 -0.008947046 -0.015172601 -0.024119647
199 2 3 -0.007126329 -0.005671197 -0.012797526
200 2 4 -0.005670300 -0.005925775 -0.011596075
201 2 5 -0.005513297 -0.006593939 -0.012107236
202 3 1 -0.000116259 -0.001953795 -0.002070054
203 3 2 -0.007126329 -0.005671197 -0.012797526
204 3 3 -0.019751020 -0.008172770 -0.027923790
205 3 4 -0.009497153 -0.002521218 -0.012018372
206 3 5 -0.007762950 -0.004047463 -0.011810412
207 4 1 -0.000149795 -0.003048044 -0.003197839
208 4 2 -0.005670300 -0.005925775 -0.011596075
209 4 3 -0.009497153 -0.002521218 -0.012018372
210 4 4 -0.017329041 -0.013083026 -0.030412067
211 4 5 -0.008329162 -0.005997920 -0.014327081
212 5 1 -0.000151731 -0.001932187 -0.002083917
213 5 2 -0.005513297 -0.006593939 -0.012107236
214 5 3 -0.007762950 -0.004047463 -0.011810412
215 5 4 -0.008329162 -0.005997920 -0.014327081
216 5 5 -0.016925640 -0.012189822 -0.029115462
217
218 RHF energy [au]: -76.025888240260
219 MP2 correlation energy [au]: -0.203714841798
220 (MBPT2)-R12/ A correlation energy [au]: -0.406591861886
221 MBPT2-R12/ A correlation energy [au]: -0.610306703684
222 MBPT2-R12/ A energy [au]: -76.636194943945
223
224Value of the MolecularEnergy: -76.6361949439
225
226 MBPT2_R12:
227 Standard Approximation: A
228 Spin-adapted algorithm: false
229 Transformed Integrals file: /tmp/r12ints.dat
230
231 Auxiliary Basis:
232 GaussianBasisSet:
233 nbasis = 24
234 nshell = 11
235 nprim = 24
236 name = "cc-pVDZ"
237
238 MBPT2:
239 Function Parameters:
240 value_accuracy = 1.718623e-07 (1.000000e-06) (computed)
241 gradient_accuracy = 0.000000e+00 (1.000000e-06)
242 hessian_accuracy = 0.000000e+00 (1.000000e-04)
243
244 Molecular Coordinates:
245 IntMolecularCoor Parameters:
246 update_bmat = no
247 scale_bonds = 1
248 scale_bends = 1
249 scale_tors = 1
250 scale_outs = 1
251 symmetry_tolerance = 1.000000e-05
252 simple_tolerance = 1.000000e-03
253 coordinate_tolerance = 1.000000e-07
254 have_fixed_values = 0
255 max_update_steps = 100
256 max_update_disp = 0.500000
257 have_fixed_values = 0
258
259 Molecular formula: H2O
260 molecule<Molecule>: (
261 symmetry = c2v
262 unit = "angstrom"
263 { n atoms geometry }={
264 1 O [ 0.0000000000 0.0000000000 0.3693729440]
265 2 H [ 0.7839758990 0.0000000000 -0.1846864720]
266 3 H [ -0.7839758990 -0.0000000000 -0.1846864720]
267 }
268 )
269 Atomic Masses:
270 15.99491 1.00783 1.00783
271
272 Bonds:
273 STRE s1 0.96000 1 2 O-H
274 STRE s2 0.96000 1 3 O-H
275 Bends:
276 BEND b1 109.50000 2 1 3 H-O-H
277
278 SymmMolecularCoor Parameters:
279 change_coordinates = no
280 transform_hessian = yes
281 max_kappa2 = 10.000000
282
283 GaussianBasisSet:
284 nbasis = 24
285 nshell = 11
286 nprim = 24
287 name = "cc-pVDZ"
288 Reference Wavefunction:
289 Function Parameters:
290 value_accuracy = 1.718623e-09 (1.000000e-08) (computed)
291 gradient_accuracy = 0.000000e+00 (1.000000e-06)
292 hessian_accuracy = 0.000000e+00 (1.000000e-04)
293
294 Molecule:
295 Molecular formula: H2O
296 molecule<Molecule>: (
297 symmetry = c2v
298 unit = "angstrom"
299 { n atoms geometry }={
300 1 O [ 0.0000000000 0.0000000000 0.3693729440]
301 2 H [ 0.7839758990 0.0000000000 -0.1846864720]
302 3 H [ -0.7839758990 -0.0000000000 -0.1846864720]
303 }
304 )
305 Atomic Masses:
306 15.99491 1.00783 1.00783
307
308 GaussianBasisSet:
309 nbasis = 24
310 nshell = 11
311 nprim = 24
312 name = "cc-pVDZ"
313 SCF Parameters:
314 maxiter = 40
315 density_reset_frequency = 10
316 savestate_iter = 0
317 savestate_frequency = 1
318 level_shift = 0.000000
319
320 CLSCF Parameters:
321 charge = 0
322 ndocc = 5
323 docc = [ 3 0 1 1 ]
324
325
326 The following keywords in "mp2r12_mp2r12slasha00ccpvdzccpvdzc2v.in" were ignored:
327 mpqc:mole:reference:guess_wavefunction:multiplicity
328 mpqc:mole:reference:multiplicity
329
330 CPU Wall
331mpqc: 1.71 3.00
332 calc: 1.48 2.76
333 mp2-r12/a energy: 1.48 2.76
334 mp2-r12/a pair energies: 0.00 0.00
335 r12a-sbs-mem: 0.40 0.86
336 mp2-r12/a passes: 0.39 0.85
337 3. q.t.: 0.00 0.00
338 4. q.t.: 0.00 0.00
339 MO ints store: 0.00 0.00
340 compute emp2: 0.00 0.00
341 grt+1.qt+2.qt: 0.38 0.84
342 mp2-r12a intermeds: 0.01 0.01
343 MO ints contraction: 0.01 0.01
344 MO ints retrieve: 0.00 0.00
345 vector: 1.07 1.89
346 density: 0.00 0.00
347 evals: 0.01 0.00
348 extrap: 0.01 0.01
349 fock: 1.05 1.87
350 accum: 0.00 0.00
351 ao_gmat: 1.01 1.83
352 start thread: 1.01 1.83
353 stop thread: 0.00 0.00
354 init pmax: 0.00 0.00
355 local data: 0.00 0.00
356 setup: 0.02 0.02
357 sum: 0.00 0.00
358 symm: 0.02 0.02
359 input: 0.24 0.24
360 vector: 0.15 0.16
361 density: 0.00 0.00
362 evals: 0.00 0.00
363 extrap: 0.01 0.01
364 fock: 0.14 0.15
365 accum: 0.00 0.00
366 ao_gmat: 0.12 0.13
367 start thread: 0.12 0.12
368 stop thread: 0.00 0.00
369 init pmax: 0.00 0.00
370 local data: 0.00 0.00
371 setup: 0.01 0.01
372 sum: 0.00 0.00
373 symm: 0.01 0.01
374
375 End Time: Tue Aug 5 15:49:16 2003
376
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