source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/orthog_h2omp2006311ppgssc2vt0can.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: 14.2 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 14:15:03 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 canonical orthogonalization.
69 n(SO): 17 2 11 6
70 Maximum orthogonalization residual = 6.20016
71 Minimum orthogonalization residual = 0.00374859
72 The number of electrons in the projected density = 9.99429
73
74 docc = [ 3 0 1 1 ]
75 nbasis = 36
76
77 Molecular formula H2O
78
79 MPQC options:
80 matrixkit = <ReplSCMatrixKit>
81 filename = orthog_h2omp2006311ppgssc2vt0can
82 restart_file = orthog_h2omp2006311ppgssc2vt0can.ckpt
83 restart = no
84 checkpoint = no
85 savestate = no
86 do_energy = yes
87 do_gradient = yes
88 optimize = no
89 write_pdb = no
90 print_mole = yes
91 print_timings = yes
92
93 Entered memgrp based MP2 routine
94 nproc = 1
95 Memory available per node: 32000000 Bytes
96 Static memory used per node: 32008 Bytes
97 Total memory used per node: 376088 Bytes
98 Memory required for one pass: 376088 Bytes
99 Minimum memory required: 109976 Bytes
100 Batch size: 5
101 npass rest nbasis nshell nfuncmax
102 1 0 36 16 5
103 nocc nvir nfzc nfzv
104 5 31 0 0
105
106 SCF::compute: energy accuracy = 1.0000000e-08
107
108 integral intermediate storage = 277872 bytes
109 integral cache = 31711472 bytes
110 nuclear repulsion energy = 9.2104861547
111
112 150928 integrals
113 iter 1 energy = -75.7439939135 delta = 8.44091e-02
114 150928 integrals
115 iter 2 energy = -76.0353464934 delta = 2.76627e-02
116 150928 integrals
117 iter 3 energy = -76.0499225462 delta = 6.20417e-03
118 150928 integrals
119 iter 4 energy = -76.0521056651 delta = 2.07850e-03
120 150928 integrals
121 iter 5 energy = -76.0525719318 delta = 9.07125e-04
122 150928 integrals
123 iter 6 energy = -76.0526768733 delta = 6.42400e-04
124 150928 integrals
125 iter 7 energy = -76.0526778700 delta = 4.64136e-05
126 150928 integrals
127 iter 8 energy = -76.0526780059 delta = 1.97524e-05
128 150928 integrals
129 iter 9 energy = -76.0526780125 delta = 3.92090e-06
130 150928 integrals
131 iter 10 energy = -76.0526780126 delta = 6.85857e-07
132 150928 integrals
133 iter 11 energy = -76.0526780126 delta = 1.14806e-07
134 150928 integrals
135 iter 12 energy = -76.0526780126 delta = 7.00417e-08
136
137 HOMO is 1 B2 = -0.508797
138 LUMO is 4 A1 = 0.043753
139
140 total scf energy = -76.0526780126
141
142 Memory used for integral intermediates: 906576 Bytes
143 Memory used for integral storage: 15390676 Bytes
144 Size of global distributed array: 259200 Bytes
145 Beginning pass 1
146 Begin loop over shells (erep, 1.+2. q.t.)
147 working on shell pair ( 0 0), 1.5% complete
148 working on shell pair ( 4 2), 10.3% complete
149 working on shell pair ( 6 3), 19.1% complete
150 working on shell pair ( 8 0), 27.9% complete
151 working on shell pair ( 9 3), 36.8% complete
152 working on shell pair ( 10 5), 45.6% complete
153 working on shell pair ( 11 6), 54.4% complete
154 working on shell pair ( 12 6), 63.2% complete
155 working on shell pair ( 13 5), 72.1% complete
156 working on shell pair ( 14 3), 80.9% complete
157 working on shell pair ( 15 0), 89.7% complete
158 working on shell pair ( 15 12), 98.5% complete
159 End of loop over shells
160 Begin third q.t.
161 End of third q.t.
162 Begin fourth q.t.
163 End of fourth q.t.
164 Begin third and fourth q.b.t.
165 working on shell pair ( 0 0), 1.5% complete
166 working on shell pair ( 4 2), 10.3% complete
167 working on shell pair ( 6 3), 19.1% complete
168 working on shell pair ( 8 0), 27.9% complete
169 working on shell pair ( 9 3), 36.8% complete
170 working on shell pair ( 10 5), 45.6% complete
171 working on shell pair ( 11 6), 54.4% complete
172 working on shell pair ( 12 6), 63.2% complete
173 working on shell pair ( 13 5), 72.1% complete
174 working on shell pair ( 14 3), 80.9% complete
175 working on shell pair ( 15 0), 89.7% complete
176 working on shell pair ( 15 12), 98.5% complete
177 End of third and fourth q.b.t.
178 Done with pass 1
179
180 Largest first order coefficients (unique):
181 1 -0.03329522 1 B2 1 B2 -> 3 B2 3 B2 (+-+-)
182 2 -0.02515563 3 A1 3 A1 -> 9 A1 9 A1 (+-+-)
183 3 -0.02489037 1 B1 1 B1 -> 5 B1 5 B1 (+-+-)
184 4 -0.02300646 1 B2 1 B2 -> 2 B2 2 B2 (+-+-)
185 5 -0.02212665 1 B2 1 B2 -> 3 B2 2 B2 (+-+-)
186 6 -0.02129041 1 B2 3 A1 -> 3 B2 9 A1 (+-+-)
187 7 -0.01939343 1 B1 1 B1 -> 6 B1 6 B1 (+-+-)
188 8 -0.01931134 1 B1 1 B1 -> 8 A1 8 A1 (+-+-)
189 9 -0.01830387 1 B2 1 B1 -> 3 B2 6 B1 (+-+-)
190 10 -0.01813837 3 A1 3 A1 -> 5 B1 5 B1 (+-+-)
191
192 RHF energy [au]: -76.052678012647
193 MP2 correlation energy [au]: -0.240431205453
194 MP2 energy [au]: -76.293109218100
195
196 D1(MP2) = 0.01649645
197 S2 matrix 1-norm = 0.01576063
198 S2 matrix inf-norm = 0.03913642
199 S2 diagnostic = 0.00755120
200
201 Largest S2 values (unique determinants):
202 1 -0.01576063 1 B2 -> 2 B2
203 2 -0.00865904 3 A1 -> 5 A1
204 3 0.00623380 3 A1 -> 6 A1
205 4 0.00462105 1 B1 -> 8 B1
206 5 -0.00412080 1 B2 -> 6 B2
207 6 0.00411318 1 B1 -> 6 B1
208 7 0.00383565 3 A1 -> 16 A1
209 8 -0.00372487 3 A1 -> 4 A1
210 9 -0.00371863 1 B1 -> 11 B1
211 10 -0.00322294 2 A1 -> 5 A1
212
213 D2(MP1) = 0.11104659
214
215 CPHF: iter = 1 rms(P) = 0.0049337172 eps = 0.0000000100
216 CPHF: iter = 2 rms(P) = 0.0007467551 eps = 0.0000000100
217 CPHF: iter = 3 rms(P) = 0.0003161877 eps = 0.0000000100
218 CPHF: iter = 4 rms(P) = 0.0000492962 eps = 0.0000000100
219 CPHF: iter = 5 rms(P) = 0.0000088594 eps = 0.0000000100
220 CPHF: iter = 6 rms(P) = 0.0000016221 eps = 0.0000000100
221 CPHF: iter = 7 rms(P) = 0.0000001955 eps = 0.0000000100
222 CPHF: iter = 8 rms(P) = 0.0000000237 eps = 0.0000000100
223 CPHF: iter = 9 rms(P) = 0.0000000025 eps = 0.0000000100
224
225 Total MP2 gradient [au]:
226 1 O -0.0000000000 -0.0000000000 -0.0159019794
227 2 H 0.0033285813 0.0000000000 0.0079509897
228 3 H -0.0033285813 0.0000000000 0.0079509897
229
230 Value of the MolecularEnergy: -76.2931092181
231
232
233 Gradient of the MolecularEnergy:
234 1 0.0118793112
235 2 0.0098092604
236
237 MBPT2:
238 Function Parameters:
239 value_accuracy = 6.438638e-07 (1.000000e-06) (computed)
240 gradient_accuracy = 0.000000e+00 (1.000000e-06) (computed)
241 hessian_accuracy = 0.000000e+00 (1.000000e-04)
242
243 Molecular Coordinates:
244 IntMolecularCoor Parameters:
245 update_bmat = no
246 scale_bonds = 1.0000000000
247 scale_bends = 1.0000000000
248 scale_tors = 1.0000000000
249 scale_outs = 1.0000000000
250 symmetry_tolerance = 1.000000e-05
251 simple_tolerance = 1.000000e-03
252 coordinate_tolerance = 1.000000e-07
253 have_fixed_values = 0
254 max_update_steps = 100
255 max_update_disp = 0.500000
256 have_fixed_values = 0
257
258 Molecular formula: H2O
259 molecule<Molecule>: (
260 symmetry = c2v
261 unit = "angstrom"
262 { n atoms geometry }={
263 1 O [ 0.0000000000 0.0000000000 0.3700000000]
264 2 H [ 0.7800000000 0.0000000000 -0.1800000000]
265 3 H [ -0.7800000000 -0.0000000000 -0.1800000000]
266 }
267 )
268 Atomic Masses:
269 15.99491 1.00783 1.00783
270
271 Bonds:
272 STRE s1 0.95441 1 2 O-H
273 STRE s2 0.95441 1 3 O-H
274 Bends:
275 BEND b1 109.62251 2 1 3 H-O-H
276
277 SymmMolecularCoor Parameters:
278 change_coordinates = no
279 transform_hessian = yes
280 max_kappa2 = 10.000000
281
282 GaussianBasisSet:
283 nbasis = 36
284 nshell = 16
285 nprim = 27
286 name = "6-311++G**"
287 Reference Wavefunction:
288 Function Parameters:
289 value_accuracy = 6.438638e-09 (1.000000e-08) (computed)
290 gradient_accuracy = 0.000000e+00 (1.000000e-06)
291 hessian_accuracy = 0.000000e+00 (1.000000e-04)
292
293 Molecule:
294 Molecular formula: H2O
295 molecule<Molecule>: (
296 symmetry = c2v
297 unit = "angstrom"
298 { n atoms geometry }={
299 1 O [ 0.0000000000 0.0000000000 0.3700000000]
300 2 H [ 0.7800000000 0.0000000000 -0.1800000000]
301 3 H [ -0.7800000000 -0.0000000000 -0.1800000000]
302 }
303 )
304 Atomic Masses:
305 15.99491 1.00783 1.00783
306
307 GaussianBasisSet:
308 nbasis = 36
309 nshell = 16
310 nprim = 27
311 name = "6-311++G**"
312 SCF Parameters:
313 maxiter = 40
314 density_reset_frequency = 10
315 level_shift = 0.000000
316
317 CLSCF Parameters:
318 charge = 0.0000000000
319 ndocc = 5
320 docc = [ 3 0 1 1 ]
321
322
323 The following keywords in "orthog_h2omp2006311ppgssc2vt0can.in" were ignored:
324 mpqc:mole:reference:guess_wavefunction:multiplicity
325 mpqc:mole:reference:multiplicity
326
327 CPU Wall
328mpqc: 2.36 2.55
329 calc: 2.16 2.34
330 mp2-mem: 2.16 2.34
331 Laj: 0.09 0.11
332 make_gmat for Laj: 0.08 0.10
333 gmat: 0.08 0.10
334 Pab and Wab: 0.00 0.00
335 Pkj and Wkj: 0.05 0.05
336 make_gmat for Wkj: 0.03 0.03
337 gmat: 0.03 0.03
338 cphf: 0.29 0.30
339 gmat: 0.25 0.25
340 hcore contrib.: 0.02 0.03
341 mp2 passes: 0.82 0.88
342 1. q.b.t.: 0.01 0.01
343 2. q.b.t.: 0.01 0.01
344 3. q.t.: 0.01 0.01
345 3.qbt+4.qbt+non-sep contrib.: 0.40 0.46
346 4. q.t.: 0.01 0.01
347 Pab and Wab: 0.03 0.03
348 Pkj and Wkj: 0.01 0.01
349 Waj and Laj: 0.00 0.01
350 compute ecorr: 0.00 0.00
351 divide (ia|jb)'s: 0.00 0.00
352 erep+1.qt+2.qt: 0.34 0.33
353 overlap contrib.: 0.01 0.01
354 sep 2PDM contrib.: 0.27 0.33
355 vector: 0.45 0.47
356 density: 0.00 0.01
357 evals: 0.03 0.01
358 extrap: 0.02 0.02
359 fock: 0.38 0.41
360 accum: 0.00 0.00
361 ao_gmat: 0.23 0.27
362 start thread: 0.23 0.25
363 stop thread: 0.00 0.01
364 init pmax: 0.00 0.00
365 local data: 0.01 0.00
366 setup: 0.04 0.06
367 sum: 0.00 0.00
368 symm: 0.06 0.07
369 input: 0.19 0.20
370 vector: 0.04 0.04
371 density: 0.00 0.00
372 evals: 0.00 0.00
373 extrap: 0.00 0.01
374 fock: 0.03 0.02
375 accum: 0.00 0.00
376 ao_gmat: 0.00 0.01
377 start thread: 0.00 0.00
378 stop thread: 0.00 0.00
379 init pmax: 0.00 0.00
380 local data: 0.00 0.00
381 setup: 0.00 0.01
382 sum: 0.00 0.00
383 symm: 0.03 0.01
384
385 End Time: Sat Apr 6 14:15:05 2002
386
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