source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/orthog_h2omp2006311ppgssc2vt1gs.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: 14.3 KB
RevLine 
[0b990d]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 14:15:13 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/6-311PPgSS.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 0 2 1
30 Maximum orthogonalization residual = 1.91709
31 Minimum orthogonalization residual = 0.341238
32 docc = [ 3 0 1 1 ]
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 = 9.2104861547
44
45 565 integrals
46 iter 1 energy = -74.6502873692 delta = 7.46840e-01
47 565 integrals
48 iter 2 energy = -74.9396377448 delta = 2.26644e-01
49 565 integrals
50 iter 3 energy = -74.9587707069 delta = 6.77230e-02
51 565 integrals
52 iter 4 energy = -74.9598296477 delta = 1.97077e-02
53 565 integrals
54 iter 5 energy = -74.9598805126 delta = 4.60729e-03
55 565 integrals
56 iter 6 energy = -74.9598807963 delta = 3.15131e-04
57 565 integrals
58 iter 7 energy = -74.9598807973 delta = 2.01451e-05
59
60 HOMO is 1 B2 = -0.387218
61 LUMO is 4 A1 = 0.598273
62
63 total scf energy = -74.9598807973
64
65 Projecting the guess density.
66
67 The number of electrons in the guess density = 10
68 Using Gram-Schmidt orthogonalization.
69 n(SO): 17 2 11 6
70 n(orthog SO): 16 2 9 6
71 WARNING: 3 basis functions discarded.
72 Maximum orthogonalization residual = 1
73 Minimum orthogonalization residual = 0.0964867
74 The number of electrons in the projected density = 9.99345
75
76 docc = [ 3 0 1 1 ]
77 nbasis = 36
78
79 Molecular formula H2O
80
81 MPQC options:
82 matrixkit = <ReplSCMatrixKit>
83 filename = orthog_h2omp2006311ppgssc2vt1gs
84 restart_file = orthog_h2omp2006311ppgssc2vt1gs.ckpt
85 restart = no
86 checkpoint = no
87 savestate = no
88 do_energy = yes
89 do_gradient = yes
90 optimize = no
91 write_pdb = no
92 print_mole = yes
93 print_timings = yes
94
95 Entered memgrp based MP2 routine
96 nproc = 1
97 Memory available per node: 32000000 Bytes
98 Static memory used per node: 28048 Bytes
99 Total memory used per node: 372128 Bytes
100 Memory required for one pass: 372128 Bytes
101 Minimum memory required: 106016 Bytes
102 Batch size: 5
103 npass rest nbasis nshell nfuncmax
104 1 0 36 16 5
105 nocc nvir nfzc nfzv
106 5 28 0 0
107
108 SCF::compute: energy accuracy = 1.0000000e-08
109
110 integral intermediate storage = 277872 bytes
111 integral cache = 31711472 bytes
112 nuclear repulsion energy = 9.2104861547
113
114 147326 integrals
115 iter 1 energy = -75.7427383609 delta = 8.45371e-02
116 150822 integrals
117 iter 2 energy = -76.0352621803 delta = 2.69078e-02
118 150820 integrals
119 iter 3 energy = -76.0498703198 delta = 6.41265e-03
120 150822 integrals
121 iter 4 energy = -76.0520184558 delta = 2.05220e-03
122 150764 integrals
123 iter 5 energy = -76.0524787797 delta = 9.44177e-04
124 150792 integrals
125 iter 6 energy = -76.0525845083 delta = 6.60451e-04
126 150822 integrals
127 iter 7 energy = -76.0525853919 delta = 4.00333e-05
128 150734 integrals
129 iter 8 energy = -76.0525855155 delta = 1.69510e-05
130 150822 integrals
131 iter 9 energy = -76.0525855217 delta = 3.89405e-06
132 150745 integrals
133 iter 10 energy = -76.0525855218 delta = 7.61642e-07
134 150822 integrals
135 iter 11 energy = -76.0525855218 delta = 1.13287e-07
136 150801 integrals
137 iter 12 energy = -76.0525855218 delta = 7.52282e-08
138
139 HOMO is 1 B2 = -0.508519
140 LUMO is 4 A1 = 0.043806
141
142 total scf energy = -76.0525855218
143
144 Memory used for integral intermediates: 906576 Bytes
145 Memory used for integral storage: 15388696 Bytes
146 Size of global distributed array: 259200 Bytes
147 Beginning pass 1
148 Begin loop over shells (erep, 1.+2. q.t.)
149 working on shell pair ( 0 0), 1.5% complete
150 working on shell pair ( 4 2), 10.3% complete
151 working on shell pair ( 6 3), 19.1% complete
152 working on shell pair ( 8 0), 27.9% complete
153 working on shell pair ( 9 3), 36.8% complete
154 working on shell pair ( 10 5), 45.6% complete
155 working on shell pair ( 11 6), 54.4% complete
156 working on shell pair ( 12 6), 63.2% complete
157 working on shell pair ( 13 5), 72.1% complete
158 working on shell pair ( 14 3), 80.9% complete
159 working on shell pair ( 15 0), 89.7% complete
160 working on shell pair ( 15 12), 98.5% complete
161 End of loop over shells
162 Begin third q.t.
163 End of third q.t.
164 Begin fourth q.t.
165 End of fourth q.t.
166 Begin third and fourth q.b.t.
167 working on shell pair ( 0 0), 1.5% complete
168 working on shell pair ( 4 2), 10.3% complete
169 working on shell pair ( 6 3), 19.1% complete
170 working on shell pair ( 8 0), 27.9% complete
171 working on shell pair ( 9 3), 36.8% complete
172 working on shell pair ( 10 5), 45.6% complete
173 working on shell pair ( 11 6), 54.4% complete
174 working on shell pair ( 12 6), 63.2% complete
175 working on shell pair ( 13 5), 72.1% complete
176 working on shell pair ( 14 3), 80.9% complete
177 working on shell pair ( 15 0), 89.7% complete
178 working on shell pair ( 15 12), 98.5% complete
179 End of third and fourth q.b.t.
180 Done with pass 1
181
182 Largest first order coefficients (unique):
183 1 -0.03329860 1 B2 1 B2 -> 3 B2 3 B2 (+-+-)
184 2 -0.03114085 1 B1 1 B1 -> 3 B1 3 B1 (+-+-)
185 3 -0.02456784 3 A1 3 A1 -> 8 A1 8 A1 (+-+-)
186 4 -0.02312825 3 A1 3 A1 -> 3 B1 3 B1 (+-+-)
187 5 -0.02301904 1 B2 1 B2 -> 2 B2 2 B2 (+-+-)
188 6 0.02213157 1 B2 1 B2 -> 3 B2 2 B2 (+-+-)
189 7 -0.02174220 1 B1 1 B1 -> 4 B1 4 B1 (+-+-)
190 8 -0.02099624 1 B2 3 A1 -> 3 B2 8 A1 (+-+-)
191 9 -0.02034757 1 B1 1 B1 -> 7 A1 7 A1 (+-+-)
192 10 -0.02021065 3 A1 3 A1 -> 5 A1 5 A1 (+-+-)
193
194 RHF energy [au]: -76.052585521819
195 MP2 correlation energy [au]: -0.240202533901
196 MP2 energy [au]: -76.292788055720
197
198 D1(MP2) = 0.01650165
199 S2 matrix 1-norm = 0.01576331
200 S2 matrix inf-norm = 0.03466905
201 S2 diagnostic = 0.00752204
202
203 Largest S2 values (unique determinants):
204 1 -0.01576331 1 B2 -> 2 B2
205 2 -0.01081951 3 A1 -> 5 A1
206 3 -0.00413018 1 B1 -> 2 B1
207 4 -0.00412347 1 B2 -> 6 B2
208 5 -0.00402661 1 B1 -> 4 B1
209 6 0.00398097 1 B1 -> 7 B1
210 7 -0.00384883 3 A1 -> 15 A1
211 8 0.00372017 1 B1 -> 9 B1
212 9 -0.00369691 3 A1 -> 4 A1
213 10 0.00340122 3 A1 -> 12 A1
214
215 D2(MP1) = 0.11088079
216
217 CPHF: iter = 1 rms(P) = 0.0049756739 eps = 0.0000000100
218 CPHF: iter = 2 rms(P) = 0.0007938077 eps = 0.0000000100
219 CPHF: iter = 3 rms(P) = 0.0003556000 eps = 0.0000000100
220 CPHF: iter = 4 rms(P) = 0.0000484926 eps = 0.0000000100
221 CPHF: iter = 5 rms(P) = 0.0000090551 eps = 0.0000000100
222 CPHF: iter = 6 rms(P) = 0.0000015643 eps = 0.0000000100
223 CPHF: iter = 7 rms(P) = 0.0000001882 eps = 0.0000000100
224 CPHF: iter = 8 rms(P) = 0.0000000238 eps = 0.0000000100
225 CPHF: iter = 9 rms(P) = 0.0000000023 eps = 0.0000000100
226
227 Total MP2 gradient [au]:
228 1 O -0.0000000000 -0.0000000000 -0.0151338801
229 2 H 0.0035870824 0.0000000000 0.0075669400
230 3 H -0.0035870824 0.0000000000 0.0075669400
231
232 Value of the MolecularEnergy: -76.2927880557
233
234
235 Gradient of the MolecularEnergy:
236 1 0.0112213099
237 2 0.0099817040
238
239 MBPT2:
240 Function Parameters:
241 value_accuracy = 6.193583e-07 (1.000000e-06) (computed)
242 gradient_accuracy = 0.000000e+00 (1.000000e-06) (computed)
243 hessian_accuracy = 0.000000e+00 (1.000000e-04)
244
245 Molecular Coordinates:
246 IntMolecularCoor Parameters:
247 update_bmat = no
248 scale_bonds = 1.0000000000
249 scale_bends = 1.0000000000
250 scale_tors = 1.0000000000
251 scale_outs = 1.0000000000
252 symmetry_tolerance = 1.000000e-05
253 simple_tolerance = 1.000000e-03
254 coordinate_tolerance = 1.000000e-07
255 have_fixed_values = 0
256 max_update_steps = 100
257 max_update_disp = 0.500000
258 have_fixed_values = 0
259
260 Molecular formula: H2O
261 molecule<Molecule>: (
262 symmetry = c2v
263 unit = "angstrom"
264 { n atoms geometry }={
265 1 O [ 0.0000000000 0.0000000000 0.3700000000]
266 2 H [ 0.7800000000 0.0000000000 -0.1800000000]
267 3 H [ -0.7800000000 -0.0000000000 -0.1800000000]
268 }
269 )
270 Atomic Masses:
271 15.99491 1.00783 1.00783
272
273 Bonds:
274 STRE s1 0.95441 1 2 O-H
275 STRE s2 0.95441 1 3 O-H
276 Bends:
277 BEND b1 109.62251 2 1 3 H-O-H
278
279 SymmMolecularCoor Parameters:
280 change_coordinates = no
281 transform_hessian = yes
282 max_kappa2 = 10.000000
283
284 GaussianBasisSet:
285 nbasis = 36
286 nshell = 16
287 nprim = 27
288 name = "6-311++G**"
289 Reference Wavefunction:
290 Function Parameters:
291 value_accuracy = 6.193583e-09 (1.000000e-08) (computed)
292 gradient_accuracy = 0.000000e+00 (1.000000e-06)
293 hessian_accuracy = 0.000000e+00 (1.000000e-04)
294
295 Molecule:
296 Molecular formula: H2O
297 molecule<Molecule>: (
298 symmetry = c2v
299 unit = "angstrom"
300 { n atoms geometry }={
301 1 O [ 0.0000000000 0.0000000000 0.3700000000]
302 2 H [ 0.7800000000 0.0000000000 -0.1800000000]
303 3 H [ -0.7800000000 -0.0000000000 -0.1800000000]
304 }
305 )
306 Atomic Masses:
307 15.99491 1.00783 1.00783
308
309 GaussianBasisSet:
310 nbasis = 36
311 nshell = 16
312 nprim = 27
313 name = "6-311++G**"
314 SCF Parameters:
315 maxiter = 40
316 density_reset_frequency = 10
317 level_shift = 0.000000
318
319 CLSCF Parameters:
320 charge = 0.0000000000
321 ndocc = 5
322 docc = [ 3 0 1 1 ]
323
324
325 The following keywords in "orthog_h2omp2006311ppgssc2vt1gs.in" were ignored:
326 mpqc:mole:reference:guess_wavefunction:multiplicity
327 mpqc:mole:reference:multiplicity
328
329 CPU Wall
330mpqc: 2.38 2.51
331 calc: 2.17 2.31
332 mp2-mem: 2.17 2.31
333 Laj: 0.09 0.11
334 make_gmat for Laj: 0.08 0.10
335 gmat: 0.08 0.10
336 Pab and Wab: 0.00 0.00
337 Pkj and Wkj: 0.05 0.05
338 make_gmat for Wkj: 0.03 0.03
339 gmat: 0.03 0.03
340 cphf: 0.30 0.28
341 gmat: 0.26 0.25
342 hcore contrib.: 0.02 0.03
343 mp2 passes: 0.80 0.87
344 1. q.b.t.: 0.01 0.01
345 2. q.b.t.: 0.01 0.01
346 3. q.t.: 0.01 0.01
347 3.qbt+4.qbt+non-sep contrib.: 0.41 0.46
348 4. q.t.: 0.01 0.01
349 Pab and Wab: 0.03 0.02
350 Pkj and Wkj: 0.00 0.00
351 Waj and Laj: 0.00 0.00
352 compute ecorr: 0.00 0.00
353 divide (ia|jb)'s: 0.00 0.00
354 erep+1.qt+2.qt: 0.32 0.34
355 overlap contrib.: 0.01 0.01
356 sep 2PDM contrib.: 0.27 0.33
357 vector: 0.48 0.47
358 density: 0.00 0.01
359 evals: 0.02 0.01
360 extrap: 0.02 0.02
361 fock: 0.42 0.41
362 accum: 0.00 0.00
363 ao_gmat: 0.26 0.27
364 start thread: 0.26 0.25
365 stop thread: 0.00 0.01
366 init pmax: 0.00 0.00
367 local data: 0.00 0.00
368 setup: 0.07 0.06
369 sum: 0.00 0.00
370 symm: 0.07 0.07
371 input: 0.20 0.20
372 vector: 0.04 0.04
373 density: 0.00 0.00
374 evals: 0.01 0.00
375 extrap: 0.00 0.01
376 fock: 0.02 0.02
377 accum: 0.00 0.00
378 ao_gmat: 0.00 0.01
379 start thread: 0.00 0.00
380 stop thread: 0.00 0.00
381 init pmax: 0.00 0.00
382 local data: 0.00 0.00
383 setup: 0.02 0.01
384 sum: 0.00 0.00
385 symm: 0.00 0.01
386
387 End Time: Sat Apr 6 14:15:15 2002
388
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