source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/h2o_scfsto3gc2opt.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: 14.8 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 13:34:25 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/sto-3g.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 3
30 Maximum orthogonalization residual = 1.9104
31 Minimum orthogonalization residual = 0.344888
32 docc = [ 3 2 ]
33 nbasis = 7
34
35 CLSCF::init: total charge = 0
36
37 Using symmetric orthogonalization.
38 n(SO): 4 3
39 Maximum orthogonalization residual = 1.9104
40 Minimum orthogonalization residual = 0.344888
41 Using guess wavefunction as starting vector
42
43 SCF::compute: energy accuracy = 1.0000000e-06
44
45 integral intermediate storage = 31876 bytes
46 integral cache = 31967676 bytes
47 nuclear repulsion energy = 9.1571164588
48
49 565 integrals
50 iter 1 energy = -74.6468200575 delta = 7.47315e-01
51 565 integrals
52 iter 2 energy = -74.9403205745 delta = 2.28186e-01
53 565 integrals
54 iter 3 energy = -74.9595588694 delta = 6.73664e-02
55 565 integrals
56 iter 4 energy = -74.9606496999 delta = 1.99313e-02
57 565 integrals
58 iter 5 energy = -74.9607021286 delta = 4.63824e-03
59 565 integrals
60 iter 6 energy = -74.9607024815 delta = 3.51696e-04
61 565 integrals
62 iter 7 energy = -74.9607024827 delta = 2.28520e-05
63
64 HOMO is 2 B = -0.386942
65 LUMO is 4 A = 0.592900
66
67 total scf energy = -74.9607024827
68
69 docc = [ 3 2 ]
70 nbasis = 7
71
72 Molecular formula H2O
73
74 MPQC options:
75 matrixkit = <ReplSCMatrixKit>
76 filename = h2o_scfsto3gc2opt
77 restart_file = h2o_scfsto3gc2opt.ckpt
78 restart = no
79 checkpoint = no
80 savestate = no
81 do_energy = yes
82 do_gradient = no
83 optimize = yes
84 write_pdb = no
85 print_mole = yes
86 print_timings = yes
87
88 SCF::compute: energy accuracy = 1.0000000e-06
89
90 integral intermediate storage = 31876 bytes
91 integral cache = 31967676 bytes
92 nuclear repulsion energy = 9.1571164588
93
94 565 integrals
95 iter 1 energy = -74.9607024827 delta = 7.73012e-01
96 565 integrals
97 iter 2 energy = -74.9607024827 delta = 1.42038e-09
98
99 HOMO is 2 B = -0.386942
100 LUMO is 4 A = 0.592900
101
102 total scf energy = -74.9607024827
103
104 SCF::compute: gradient accuracy = 1.0000000e-04
105
106 Total Gradient:
107 1 O -0.0000000000 0.0000000000 -0.0729842491
108 2 H -0.0120904564 -0.0000000000 0.0364921246
109 3 H 0.0120904564 0.0000000000 0.0364921246
110
111 Max Gradient : 0.0729842491 0.0001000000 no
112 Max Displacement : 0.1100275818 0.0001000000 no
113 Gradient*Displace: 0.0116038775 0.0001000000 no
114
115 taking step of size 0.195457
116
117 CLHF: changing atomic coordinates:
118 Molecular formula: H2O
119 molecule<Molecule>: (
120 symmetry = c2
121 unit = "angstrom"
122 { n atoms geometry }={
123 1 O [ 0.0000000000 -0.0000000000 0.4275970370]
124 2 H [ 0.7743131295 -0.0000000000 -0.2137985185]
125 3 H [ -0.7743131295 -0.0000000000 -0.2137985185]
126 }
127 )
128 Atomic Masses:
129 15.99491 1.00783 1.00783
130
131 SCF::compute: energy accuracy = 6.0140210e-07
132
133 integral intermediate storage = 31876 bytes
134 integral cache = 31967676 bytes
135 nuclear repulsion energy = 8.7625686675
136
137 Using symmetric orthogonalization.
138 n(SO): 4 3
139 Maximum orthogonalization residual = 1.88345
140 Minimum orthogonalization residual = 0.373661
141 565 integrals
142 iter 1 energy = -74.9600557457 delta = 7.67347e-01
143 565 integrals
144 iter 2 energy = -74.9645681484 delta = 3.09347e-02
145 565 integrals
146 iter 3 energy = -74.9652130526 delta = 1.26253e-02
147 565 integrals
148 iter 4 energy = -74.9652938466 delta = 5.66900e-03
149 565 integrals
150 iter 5 energy = -74.9652956219 delta = 7.28193e-04
151 565 integrals
152 iter 6 energy = -74.9652956528 delta = 9.96747e-05
153 565 integrals
154 iter 7 energy = -74.9652956528 delta = 5.10398e-07
155
156 HOMO is 2 B = -0.391460
157 LUMO is 4 A = 0.565640
158
159 total scf energy = -74.9652956528
160
161 SCF::compute: gradient accuracy = 6.0140210e-05
162
163 Total Gradient:
164 1 O -0.0000000000 0.0000000000 0.0189281437
165 2 H 0.0161925604 -0.0000000000 -0.0094640719
166 3 H -0.0161925604 0.0000000000 -0.0094640719
167
168 Max Gradient : 0.0189281437 0.0001000000 no
169 Max Displacement : 0.0462248231 0.0001000000 no
170 Gradient*Displace: 0.0014817497 0.0001000000 no
171
172 taking step of size 0.058908
173
174 CLHF: changing atomic coordinates:
175 Molecular formula: H2O
176 molecule<Molecule>: (
177 symmetry = c2
178 unit = "angstrom"
179 { n atoms geometry }={
180 1 O [ -0.0000000000 0.0000000000 0.4278812074]
181 2 H [ 0.7498520048 -0.0000000000 -0.2139406037]
182 3 H [ -0.7498520048 -0.0000000000 -0.2139406037]
183 }
184 )
185 Atomic Masses:
186 15.99491 1.00783 1.00783
187
188 SCF::compute: energy accuracy = 2.1310519e-07
189
190 integral intermediate storage = 31876 bytes
191 integral cache = 31967676 bytes
192 nuclear repulsion energy = 8.9310141606
193
194 Using symmetric orthogonalization.
195 n(SO): 4 3
196 Maximum orthogonalization residual = 1.91335
197 Minimum orthogonalization residual = 0.361664
198 565 integrals
199 iter 1 energy = -74.9655992543 delta = 7.79917e-01
200 565 integrals
201 iter 2 energy = -74.9658114788 delta = 5.80307e-03
202 565 integrals
203 iter 3 energy = -74.9658210200 delta = 1.09592e-03
204 565 integrals
205 iter 4 energy = -74.9658214099 delta = 2.89996e-04
206 565 integrals
207 iter 5 energy = -74.9658214119 delta = 1.70445e-05
208 565 integrals
209 iter 6 energy = -74.9658214122 delta = 1.14764e-05
210
211 HOMO is 2 B = -0.393473
212 LUMO is 4 A = 0.585729
213
214 total scf energy = -74.9658214122
215
216 SCF::compute: gradient accuracy = 2.1310519e-05
217
218 Total Gradient:
219 1 O 0.0000000000 0.0000000000 0.0004917686
220 2 H -0.0049560024 -0.0000000000 -0.0002458843
221 3 H 0.0049560024 0.0000000000 -0.0002458843
222
223 Max Gradient : 0.0049560024 0.0001000000 no
224 Max Displacement : 0.0166002180 0.0001000000 no
225 Gradient*Displace: 0.0001709563 0.0001000000 no
226
227 taking step of size 0.022950
228
229 CLHF: changing atomic coordinates:
230 Molecular formula: H2O
231 molecule<Molecule>: (
232 symmetry = c2
233 unit = "angstrom"
234 { n atoms geometry }={
235 1 O [ 0.0000000000 0.0000000000 0.4232792967]
236 2 H [ 0.7586364624 -0.0000000000 -0.2116396483]
237 3 H [ -0.7586364624 -0.0000000000 -0.2116396483]
238 }
239 )
240 Atomic Masses:
241 15.99491 1.00783 1.00783
242
243 SCF::compute: energy accuracy = 8.1481549e-08
244
245 integral intermediate storage = 31876 bytes
246 integral cache = 31967676 bytes
247 nuclear repulsion energy = 8.9074557277
248
249 Using symmetric orthogonalization.
250 n(SO): 4 3
251 Maximum orthogonalization residual = 1.9058
252 Minimum orthogonalization residual = 0.363085
253 565 integrals
254 iter 1 energy = -74.9658760001 delta = 7.77770e-01
255 565 integrals
256 iter 2 energy = -74.9658960905 delta = 1.75164e-03
257 565 integrals
258 iter 3 energy = -74.9659003068 delta = 1.07512e-03
259 565 integrals
260 iter 4 energy = -74.9659005409 delta = 3.32757e-04
261 565 integrals
262 iter 5 energy = -74.9659005417 delta = 1.33813e-05
263 565 integrals
264 iter 6 energy = -74.9659005417 delta = 7.51383e-07
265
266 HOMO is 2 B = -0.392545
267 LUMO is 4 A = 0.581747
268
269 total scf energy = -74.9659005417
270
271 SCF::compute: gradient accuracy = 8.1481549e-06
272
273 Total Gradient:
274 1 O 0.0000000000 0.0000000000 -0.0006048632
275 2 H 0.0001386420 -0.0000000000 0.0003024316
276 3 H -0.0001386420 0.0000000000 0.0003024316
277
278 Max Gradient : 0.0006048632 0.0001000000 no
279 Max Displacement : 0.0011699905 0.0001000000 no
280 Gradient*Displace: 0.0000013466 0.0001000000 yes
281
282 taking step of size 0.002198
283
284 CLHF: changing atomic coordinates:
285 Molecular formula: H2O
286 molecule<Molecule>: (
287 symmetry = c2
288 unit = "angstrom"
289 { n atoms geometry }={
290 1 O [ 0.0000000000 -0.0000000000 0.4238984290]
291 2 H [ 0.7580924982 -0.0000000000 -0.2119492145]
292 3 H [ -0.7580924982 -0.0000000000 -0.2119492145]
293 }
294 )
295 Atomic Masses:
296 15.99491 1.00783 1.00783
297
298 SCF::compute: energy accuracy = 4.8212102e-09
299
300 integral intermediate storage = 31876 bytes
301 integral cache = 31967676 bytes
302 nuclear repulsion energy = 8.9061536070
303
304 Using symmetric orthogonalization.
305 n(SO): 4 3
306 Maximum orthogonalization residual = 1.90602
307 Minimum orthogonalization residual = 0.363205
308 565 integrals
309 iter 1 energy = -74.9659007700 delta = 7.77455e-01
310 565 integrals
311 iter 2 energy = -74.9659011131 delta = 2.69912e-04
312 565 integrals
313 iter 3 energy = -74.9659011862 delta = 1.59084e-04
314 565 integrals
315 iter 4 energy = -74.9659011889 delta = 3.25828e-05
316 565 integrals
317 iter 5 energy = -74.9659011889 delta = 2.80564e-06
318 565 integrals
319 iter 6 energy = -74.9659011889 delta = 2.68571e-07
320
321 HOMO is 2 B = -0.392617
322 LUMO is 4 A = 0.581763
323
324 total scf energy = -74.9659011889
325
326 SCF::compute: gradient accuracy = 4.8212102e-07
327
328 Total Gradient:
329 1 O 0.0000000000 0.0000000000 0.0000640341
330 2 H 0.0000291212 -0.0000000000 -0.0000320171
331 3 H -0.0000291212 0.0000000000 -0.0000320171
332
333 Max Gradient : 0.0000640341 0.0001000000 yes
334 Max Displacement : 0.0000580782 0.0001000000 yes
335 Gradient*Displace: 0.0000000071 0.0001000000 yes
336
337 All convergence criteria have been met.
338 The optimization has converged.
339
340 Value of the MolecularEnergy: -74.9659011889
341
342 Function Parameters:
343 value_accuracy = 2.975896e-11 (4.821210e-09) (computed)
344 gradient_accuracy = 2.975896e-09 (4.821210e-07) (computed)
345 hessian_accuracy = 0.000000e+00 (1.000000e-04)
346
347 Molecular Coordinates:
348 IntMolecularCoor Parameters:
349 update_bmat = no
350 scale_bonds = 1
351 scale_bends = 1
352 scale_tors = 1
353 scale_outs = 1
354 symmetry_tolerance = 1.000000e-05
355 simple_tolerance = 1.000000e-03
356 coordinate_tolerance = 1.000000e-07
357 have_fixed_values = 0
358 max_update_steps = 100
359 max_update_disp = 0.500000
360 have_fixed_values = 0
361
362 Molecular formula: H2O
363 molecule<Molecule>: (
364 symmetry = c2
365 unit = "angstrom"
366 { n atoms geometry }={
367 1 O [ 0.0000000000 -0.0000000000 0.4238984290]
368 2 H [ 0.7580924982 -0.0000000000 -0.2119492145]
369 3 H [ -0.7580924982 -0.0000000000 -0.2119492145]
370 }
371 )
372 Atomic Masses:
373 15.99491 1.00783 1.00783
374
375 Bonds:
376 STRE s1 0.98945 1 2 O-H
377 STRE s2 0.98945 1 3 O-H
378 Bends:
379 BEND b1 100.02373 2 1 3 H-O-H
380
381 SymmMolecularCoor Parameters:
382 change_coordinates = no
383 transform_hessian = yes
384 max_kappa2 = 10.000000
385
386 GaussianBasisSet:
387 nbasis = 7
388 nshell = 4
389 nprim = 12
390 name = "STO-3G"
391 Natural Population Analysis:
392 n atom charge ne(S) ne(P)
393 1 O -0.365860 3.772732 4.593129
394 2 H 0.182930 0.817070
395 3 H 0.182930 0.817070
396
397 SCF Parameters:
398 maxiter = 40
399 density_reset_frequency = 10
400 level_shift = 0.000000
401
402 CLSCF Parameters:
403 charge = 0
404 ndocc = 5
405 docc = [ 3 2 ]
406
407 The following keywords in "h2o_scfsto3gc2opt.in" were ignored:
408 mpqc:mole:guess_wavefunction:multiplicity
409 mpqc:mole:multiplicity
410
411 CPU Wall
412mpqc: 0.47 0.52
413 NAO: 0.00 0.01
414 calc: 0.30 0.34
415 compute gradient: 0.15 0.17
416 nuc rep: 0.00 0.00
417 one electron gradient: 0.01 0.02
418 overlap gradient: 0.02 0.01
419 two electron gradient: 0.12 0.13
420 contribution: 0.02 0.03
421 start thread: 0.02 0.01
422 stop thread: 0.00 0.01
423 setup: 0.10 0.11
424 vector: 0.14 0.15
425 density: 0.01 0.01
426 evals: 0.01 0.01
427 extrap: 0.02 0.02
428 fock: 0.05 0.07
429 accum: 0.00 0.00
430 ao_gmat: 0.02 0.02
431 start thread: 0.01 0.01
432 stop thread: 0.00 0.01
433 init pmax: 0.00 0.00
434 local data: 0.00 0.00
435 setup: 0.01 0.02
436 sum: 0.00 0.00
437 symm: 0.02 0.02
438 input: 0.16 0.17
439 vector: 0.03 0.03
440 density: 0.00 0.00
441 evals: 0.01 0.00
442 extrap: 0.00 0.00
443 fock: 0.01 0.02
444 accum: 0.00 0.00
445 ao_gmat: 0.00 0.01
446 start thread: 0.00 0.00
447 stop thread: 0.00 0.00
448 init pmax: 0.00 0.00
449 local data: 0.00 0.00
450 setup: 0.01 0.00
451 sum: 0.00 0.00
452 symm: 0.00 0.01
453
454 End Time: Sat Apr 6 13:34:26 2002
455
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