source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/mp2r12_mp2r12slasha10ccpvdzccpvdzc2v.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: 13.1 KB
RevLine 
[0b990d]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 15:49:19 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_mp2r12slasha10ccpvdzccpvdzc2v
91 restart_file = mp2r12_mp2r12slasha10ccpvdzccpvdzc2v.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: 2117440 Bytes
142 Memory required for one pass: 2117440 Bytes
143 Minimum memory required: 1839232 Bytes
144 Batch size: 4
145 npass rest nbasis nshell nfuncmax
146 1 0 24 11 5
147 nocc nvir nfzc nfzv
148 5 19 1 0
149 Memory used for integral storage: 1731520 Bytes
150 Size of global distributed array: 221184 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: 0.091180
173 -Tr(V)/Tr(B) for alpha-beta pairs: 0.168032
174
175 Alpha-alpha MBPT2-R12/A pair energies:
176 i j mp2(ij) r12(ij) mp2-r12(ij)
177 ----- ----- ------------ ------------ ------------
178 2 1 -0.003960461 -0.001363625 -0.005324085
179 3 1 -0.003747485 -0.001808019 -0.005555504
180 3 2 -0.012542918 -0.002215192 -0.014758110
181 4 1 -0.003902777 -0.002368798 -0.006271575
182 4 2 -0.013243015 -0.002380362 -0.015623377
183 4 3 -0.013233124 -0.002591088 -0.015824213
184
185 Alpha-beta MBPT2-R12/A pair energies:
186 i j mp2(ij) r12(ij) mp2-r12(ij)
187 ----- ----- ------------ ------------ ------------
188 1 1 -0.008947046 -0.004222313 -0.013169359
189 1 2 -0.007126329 -0.003740963 -0.010867292
190 1 3 -0.005670300 -0.003832692 -0.009502993
191 1 4 -0.005513297 -0.004625758 -0.010139055
192 2 1 -0.007126329 -0.003740963 -0.010867292
193 2 2 -0.019751020 -0.004894918 -0.024645938
194 2 3 -0.009497153 -0.002458956 -0.011956109
195 2 4 -0.007762950 -0.004047463 -0.011810412
196 3 1 -0.005670300 -0.003832692 -0.009502993
197 3 2 -0.009497153 -0.002458956 -0.011956109
198 3 3 -0.017329041 -0.008050653 -0.025379694
199 3 4 -0.008329162 -0.005626490 -0.013955651
200 4 1 -0.005513297 -0.004625758 -0.010139055
201 4 2 -0.007762950 -0.004047463 -0.011810412
202 4 3 -0.008329162 -0.005626490 -0.013955651
203 4 4 -0.016925640 -0.009451340 -0.026376980
204
205 RHF energy [au]: -76.025888240260
206 MP2 correlation energy [au]: -0.201380908046
207 (MBPT2)-R12/ A correlation energy [au]: -0.088010951364
208 MBPT2-R12/ A correlation energy [au]: -0.289391859409
209 MBPT2-R12/ A energy [au]: -76.315280099670
210
211Value of the MolecularEnergy: -76.3152800997
212
213 MBPT2_R12:
214 Standard Approximation: A
215 Spin-adapted algorithm: false
216 Transformed Integrals file: /tmp/r12ints.dat
217
218 Auxiliary Basis:
219 GaussianBasisSet:
220 nbasis = 24
221 nshell = 11
222 nprim = 24
223 name = "cc-pVDZ"
224
225 MBPT2:
226 Function Parameters:
227 value_accuracy = 1.718623e-07 (1.000000e-06) (computed)
228 gradient_accuracy = 0.000000e+00 (1.000000e-06)
229 hessian_accuracy = 0.000000e+00 (1.000000e-04)
230
231 Molecular Coordinates:
232 IntMolecularCoor Parameters:
233 update_bmat = no
234 scale_bonds = 1
235 scale_bends = 1
236 scale_tors = 1
237 scale_outs = 1
238 symmetry_tolerance = 1.000000e-05
239 simple_tolerance = 1.000000e-03
240 coordinate_tolerance = 1.000000e-07
241 have_fixed_values = 0
242 max_update_steps = 100
243 max_update_disp = 0.500000
244 have_fixed_values = 0
245
246 Molecular formula: H2O
247 molecule<Molecule>: (
248 symmetry = c2v
249 unit = "angstrom"
250 { n atoms geometry }={
251 1 O [ 0.0000000000 0.0000000000 0.3693729440]
252 2 H [ 0.7839758990 0.0000000000 -0.1846864720]
253 3 H [ -0.7839758990 -0.0000000000 -0.1846864720]
254 }
255 )
256 Atomic Masses:
257 15.99491 1.00783 1.00783
258
259 Bonds:
260 STRE s1 0.96000 1 2 O-H
261 STRE s2 0.96000 1 3 O-H
262 Bends:
263 BEND b1 109.50000 2 1 3 H-O-H
264
265 SymmMolecularCoor Parameters:
266 change_coordinates = no
267 transform_hessian = yes
268 max_kappa2 = 10.000000
269
270 GaussianBasisSet:
271 nbasis = 24
272 nshell = 11
273 nprim = 24
274 name = "cc-pVDZ"
275 Reference Wavefunction:
276 Function Parameters:
277 value_accuracy = 1.718623e-09 (1.000000e-08) (computed)
278 gradient_accuracy = 0.000000e+00 (1.000000e-06)
279 hessian_accuracy = 0.000000e+00 (1.000000e-04)
280
281 Molecule:
282 Molecular formula: H2O
283 molecule<Molecule>: (
284 symmetry = c2v
285 unit = "angstrom"
286 { n atoms geometry }={
287 1 O [ 0.0000000000 0.0000000000 0.3693729440]
288 2 H [ 0.7839758990 0.0000000000 -0.1846864720]
289 3 H [ -0.7839758990 -0.0000000000 -0.1846864720]
290 }
291 )
292 Atomic Masses:
293 15.99491 1.00783 1.00783
294
295 GaussianBasisSet:
296 nbasis = 24
297 nshell = 11
298 nprim = 24
299 name = "cc-pVDZ"
300 SCF Parameters:
301 maxiter = 40
302 density_reset_frequency = 10
303 savestate_iter = 0
304 savestate_frequency = 1
305 level_shift = 0.000000
306
307 CLSCF Parameters:
308 charge = 0
309 ndocc = 5
310 docc = [ 3 0 1 1 ]
311
312
313 The following keywords in "mp2r12_mp2r12slasha10ccpvdzccpvdzc2v.in" were ignored:
314 mpqc:mole:reference:guess_wavefunction:multiplicity
315 mpqc:mole:reference:multiplicity
316
317 CPU Wall
318mpqc: 1.69 1.72
319 calc: 1.45 1.48
320 mp2-r12/a energy: 1.45 1.48
321 mp2-r12/a pair energies: 0.00 0.00
322 r12a-sbs-mem: 0.37 0.38
323 mp2-r12/a passes: 0.37 0.37
324 3. q.t.: 0.00 0.00
325 4. q.t.: 0.00 0.00
326 MO ints store: 0.00 0.00
327 compute emp2: 0.00 0.00
328 grt+1.qt+2.qt: 0.36 0.37
329 mp2-r12a intermeds: 0.00 0.00
330 MO ints contraction: 0.00 0.00
331 MO ints retrieve: 0.00 0.00
332 vector: 1.07 1.09
333 density: 0.00 0.00
334 evals: 0.00 0.00
335 extrap: 0.01 0.01
336 fock: 1.06 1.08
337 accum: 0.00 0.00
338 ao_gmat: 1.01 1.04
339 start thread: 1.01 1.03
340 stop thread: 0.00 0.00
341 init pmax: 0.00 0.00
342 local data: 0.00 0.00
343 setup: 0.01 0.02
344 sum: 0.00 0.00
345 symm: 0.02 0.02
346 input: 0.24 0.24
347 vector: 0.16 0.16
348 density: 0.00 0.00
349 evals: 0.00 0.00
350 extrap: 0.00 0.01
351 fock: 0.15 0.15
352 accum: 0.00 0.00
353 ao_gmat: 0.12 0.12
354 start thread: 0.12 0.12
355 stop thread: 0.00 0.00
356 init pmax: 0.00 0.00
357 local data: 0.00 0.00
358 setup: 0.01 0.01
359 sum: 0.00 0.00
360 symm: 0.01 0.01
361
362 End Time: Tue Aug 5 15:49:21 2003
363
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