source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/orthog_h2omp2006311ppgssc2vt1sym.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: 14.4 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 14:15:15 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 WARNING: 13 basis functions ignored in symmetric orthogonalization.
69 Using symmetric orthogonalization.
70 n(SO): 17 2 11 6
71 Maximum orthogonalization residual = 6.20016
72 Minimum orthogonalization residual = 0.375606
73 The number of electrons in the projected density = 9.90103
74
75 docc = [ 3 0 1 1 ]
76 nbasis = 36
77
78 Molecular formula H2O
79
80 MPQC options:
81 matrixkit = <ReplSCMatrixKit>
82 filename = orthog_h2omp2006311ppgssc2vt1sym
83 restart_file = orthog_h2omp2006311ppgssc2vt1sym.ckpt
84 restart = no
85 checkpoint = no
86 savestate = no
87 do_energy = yes
88 do_gradient = yes
89 optimize = no
90 write_pdb = no
91 print_mole = yes
92 print_timings = yes
93
94 Entered memgrp based MP2 routine
95 nproc = 1
96 Memory available per node: 32000000 Bytes
97 Static memory used per node: 32008 Bytes
98 Total memory used per node: 376088 Bytes
99 Memory required for one pass: 376088 Bytes
100 Minimum memory required: 109976 Bytes
101 Batch size: 5
102 npass rest nbasis nshell nfuncmax
103 1 0 36 16 5
104 nocc nvir nfzc nfzv
105 5 31 0 0
106
107 SCF::compute: energy accuracy = 1.0000000e-08
108
109 integral intermediate storage = 277872 bytes
110 integral cache = 31711472 bytes
111 nuclear repulsion energy = 9.2104861547
112
113 150627 integrals
114 iter 1 energy = -75.5025948311 delta = 7.08586e-02
115 150927 integrals
116 iter 2 energy = -75.7092599097 delta = 1.68839e-02
117 150911 integrals
118 iter 3 energy = -75.7233661931 delta = 4.23066e-03
119 150928 integrals
120 iter 4 energy = -75.7246454531 delta = 1.10644e-03
121 150917 integrals
122 iter 5 energy = -75.7247784511 delta = 4.94885e-04
123 150928 integrals
124 iter 6 energy = -75.7247823789 delta = 4.83441e-05
125 150896 integrals
126 iter 7 energy = -75.7247826645 delta = 2.05415e-05
127 150852 integrals
128 iter 8 energy = -75.7247826936 delta = 7.62510e-06
129 150928 integrals
130 iter 9 energy = -75.7247827034 delta = 9.14919e-07
131 150911 integrals
132 iter 10 energy = -75.7247827034 delta = 1.05050e-07
133 150928 integrals
134 iter 11 energy = -75.7247827034 delta = 3.91175e-08
135
136 HOMO is 1 B2 = -0.559438
137 LUMO is 4 A1 = -0.000000
138
139 total scf energy = -75.7247827034
140 NOTE: There are degenerate orbitals within an irrep. This will make
141 some diagnostics, such as the largest amplitude, nonunique.
142 NOTE: There are degenerate orbitals within an irrep. This will make
143 some diagnostics, such as the largest amplitude, nonunique.
144
145 Memory used for integral intermediates: 906576 Bytes
146 Memory used for integral storage: 15390676 Bytes
147 Size of global distributed array: 259200 Bytes
148 Beginning pass 1
149 Begin loop over shells (erep, 1.+2. q.t.)
150 working on shell pair ( 0 0), 1.5% complete
151 working on shell pair ( 4 2), 10.3% complete
152 working on shell pair ( 6 3), 19.1% complete
153 working on shell pair ( 8 0), 27.9% complete
154 working on shell pair ( 9 3), 36.8% complete
155 working on shell pair ( 10 5), 45.6% complete
156 working on shell pair ( 11 6), 54.4% complete
157 working on shell pair ( 12 6), 63.2% complete
158 working on shell pair ( 13 5), 72.1% complete
159 working on shell pair ( 14 3), 80.9% complete
160 working on shell pair ( 15 0), 89.7% complete
161 working on shell pair ( 15 12), 98.5% 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 Begin third and fourth q.b.t.
168 working on shell pair ( 0 0), 1.5% complete
169 working on shell pair ( 4 2), 10.3% complete
170 working on shell pair ( 6 3), 19.1% complete
171 working on shell pair ( 8 0), 27.9% complete
172 working on shell pair ( 9 3), 36.8% complete
173 working on shell pair ( 10 5), 45.6% complete
174 working on shell pair ( 11 6), 54.4% complete
175 working on shell pair ( 12 6), 63.2% complete
176 working on shell pair ( 13 5), 72.1% complete
177 working on shell pair ( 14 3), 80.9% complete
178 working on shell pair ( 15 0), 89.7% complete
179 working on shell pair ( 15 12), 98.5% complete
180 End of third and fourth q.b.t.
181 Done with pass 1
182
183 Largest first order coefficients (unique):
184 1 -0.04179652 1 B2 1 B2 -> 3 B2 3 B2 (+-+-)
185 2 -0.04031059 3 A1 3 A1 -> 12 A1 12 A1 (+-+-)
186 3 -0.03222218 1 B2 3 A1 -> 3 B2 12 A1 (+-+-)
187 4 -0.03167184 1 B1 1 B1 -> 8 B1 8 B1 (+-+-)
188 5 -0.02972808 1 B1 1 B1 -> 7 B1 7 B1 (+-+-)
189 6 0.02806606 1 B2 3 A1 -> 12 A1 3 B2 (++++)
190 7 0.02722072 1 B2 1 B1 -> 3 B2 7 B1 (+-+-)
191 8 0.02717229 3 A1 1 B1 -> 12 A1 7 B1 (+-+-)
192 9 0.02397404 1 B2 1 B1 -> 3 B2 7 B1 (++++)
193 10 -0.02312066 1 B1 1 B1 -> 13 A1 13 A1 (+-+-)
194
195 RHF energy [au]: -75.724782703372
196 MP2 correlation energy [au]: -0.184373724779
197 MP2 energy [au]: -75.909156428151
198
199 D1(MP2) = 0.01411662
200 S2 matrix 1-norm = 0.01307236
201 S2 matrix inf-norm = 0.02310115
202 S2 diagnostic = 0.00658649
203
204 Largest S2 values (unique determinants):
205 1 -0.01307236 1 B2 -> 3 B2
206 2 -0.00843879 3 A1 -> 12 A1
207 3 0.00556523 1 B1 -> 10 B1
208 4 0.00543469 2 A1 -> 11 A1
209 5 0.00516129 1 B1 -> 11 B1
210 6 0.00473750 3 A1 -> 15 A1
211 7 0.00452204 1 B2 -> 6 B2
212 8 0.00356418 3 A1 -> 16 A1
213 9 0.00298169 2 A1 -> 13 A1
214 10 0.00291834 2 A1 -> 12 A1
215
216 D2(MP1) = 0.10045361
217
218 CPHF: iter = 1 rms(P) = 0.0054400176 eps = 0.0000000100
219 CPHF: iter = 2 rms(P) = 0.0012773105 eps = 0.0000000100
220 CPHF: iter = 3 rms(P) = 0.0002958829 eps = 0.0000000100
221 CPHF: iter = 4 rms(P) = 0.0000302173 eps = 0.0000000100
222 CPHF: iter = 5 rms(P) = 0.0000047493 eps = 0.0000000100
223 CPHF: iter = 6 rms(P) = 0.0000007461 eps = 0.0000000100
224 CPHF: iter = 7 rms(P) = 0.0000000820 eps = 0.0000000100
225 CPHF: iter = 8 rms(P) = 0.0000000066 eps = 0.0000000100
226
227 Total MP2 gradient [au]:
228 1 O -0.0000000000 0.0000000000 0.1707777856
229 2 H 0.1245034910 -0.0000000000 -0.0853888928
230 3 H -0.1245034910 -0.0000000000 -0.0853888928
231
232 Value of the MolecularEnergy: -75.9091564282
233
234
235 Gradient of the MolecularEnergy:
236 1 -0.1597605054
237 2 0.1416551222
238
239 MBPT2:
240 Function Parameters:
241 value_accuracy = 7.869135e-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 = 7.869135e-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_h2omp2006311ppgssc2vt1sym.in" were ignored:
326 mpqc:mole:reference:guess_wavefunction:multiplicity
327 mpqc:mole:reference:multiplicity
328
329 CPU Wall
330mpqc: 2.36 2.47
331 calc: 2.16 2.26
332 mp2-mem: 2.15 2.26
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: 0.06 0.05
338 make_gmat for Wkj: 0.04 0.03
339 gmat: 0.04 0.03
340 cphf: 0.30 0.25
341 gmat: 0.25 0.22
342 hcore contrib.: 0.03 0.03
343 mp2 passes: 0.81 0.88
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.: 0.40 0.46
348 4. q.t.: 0.01 0.01
349 Pab and Wab: 0.03 0.03
350 Pkj and Wkj: 0.01 0.01
351 Waj and Laj: 0.00 0.01
352 compute ecorr: 0.00 0.00
353 divide (ia|jb)'s: 0.00 0.00
354 erep+1.qt+2.qt: 0.33 0.34
355 overlap contrib.: 0.01 0.01
356 sep 2PDM contrib.: 0.26 0.33
357 vector: 0.42 0.44
358 density: 0.02 0.00
359 evals: 0.00 0.01
360 extrap: 0.03 0.02
361 fock: 0.35 0.38
362 accum: 0.00 0.00
363 ao_gmat: 0.25 0.25
364 start thread: 0.25 0.23
365 stop thread: 0.00 0.01
366 init pmax: 0.00 0.00
367 local data: 0.01 0.00
368 setup: 0.03 0.05
369 sum: 0.00 0.00
370 symm: 0.05 0.06
371 input: 0.20 0.20
372 vector: 0.05 0.04
373 density: 0.01 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: 0.01 0.01
379 start thread: 0.01 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: 0.01 0.01
384 sum: 0.00 0.00
385 symm: 0.00 0.01
386
387 End Time: Sat Apr 6 14:15:18 2002
388
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