source: ThirdParty/mpqc_open/src/bin/mpqc/validate/INPUTINPUTS/hfh2ofreq.out@ 91c409

Candidate_v1.7.0 stable
Last change on this file since 91c409 was 398fcd, checked in by Frederik Heber <heber@…>, 9 years ago

Converted validate subfolder into autotest suite.

  • so long only for target check0.
  • Property mode set to 100644
File size: 24.0 KB
RevLine 
[398fcd]1 Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.
2
3 MPQC: Massively Parallel Quantum Chemistry
4 Version 2.1.0-alpha-gcc3
5
6 Machine: i686-pc-linux-gnu
7 User: cljanss@aros.ca.sandia.gov
8 Start Time: Sat Apr 6 14:00:26 2002
9
10 Using ProcMessageGrp for message passing (number of nodes = 1).
11 Using PthreadThreadGrp for threading (number of threads = 2).
12 Using ProcMemoryGrp for distributed shared memory.
13 Total number of processors = 2
14 Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.
15 Molecule: setting point group to c2v
16 Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-31gS.kv.
17 Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.
18
19 CLSCF::init: total charge = 0
20
21 Starting from core Hamiltonian guess
22
23 Using symmetric orthogonalization.
24 n(SO): 4 0 1 2
25 Maximum orthogonalization residual = 1.94039
26 Minimum orthogonalization residual = 0.335627
27 docc = [ 3 0 1 1 ]
28 nbasis = 7
29
30 CLSCF::init: total charge = 0
31
32 Projecting guess wavefunction into the present basis set
33
34 SCF::compute: energy accuracy = 1.0000000e-06
35
36 integral intermediate storage = 31876 bytes
37 integral cache = 7967676 bytes
38 nuclear repulsion energy = 9.2914265473
39
40 565 integrals
41 iter 1 energy = -74.6442059283 delta = 7.46913e-01
42 565 integrals
43 iter 2 energy = -74.9411785471 delta = 2.32701e-01
44 565 integrals
45 iter 3 energy = -74.9598835707 delta = 6.74768e-02
46 565 integrals
47 iter 4 energy = -74.9608017389 delta = 1.82839e-02
48 565 integrals
49 iter 5 energy = -74.9608457808 delta = 4.27179e-03
50 565 integrals
51 iter 6 energy = -74.9608460189 delta = 2.87494e-04
52 565 integrals
53 iter 7 energy = -74.9608460194 delta = 1.50392e-05
54
55 HOMO is 1 B1 = -0.391179
56 LUMO is 4 A1 = 0.614055
57
58 total scf energy = -74.9608460194
59
60 Projecting the guess density.
61
62 The number of electrons in the guess density = 10
63 Using symmetric orthogonalization.
64 n(SO): 10 1 3 5
65 Maximum orthogonalization residual = 4.69613
66 Minimum orthogonalization residual = 0.0219193
67 The number of electrons in the projected density = 9.95801
68
69 docc = [ 3 0 1 1 ]
70 nbasis = 19
71
72 Molecular formula H2O
73
74 MPQC options:
75 matrixkit = <ReplSCMatrixKit>
76 filename = input_hfh2ofreq
77 restart_file = input_hfh2ofreq.ckpt
78 restart = no
79 checkpoint = no
80 savestate = no
81 do_energy = yes
82 do_gradient = no
83 optimize = no
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 = 236328 bytes
91 integral cache = 7760632 bytes
92 nuclear repulsion energy = 9.2914265473
93
94 19108 integrals
95 iter 1 energy = -75.8313984939 delta = 2.12979e-01
96 19108 integrals
97 iter 2 energy = -75.9893342668 delta = 5.77199e-02
98 19108 integrals
99 iter 3 energy = -76.0061172655 delta = 1.48537e-02
100 19108 integrals
101 iter 4 energy = -76.0104307742 delta = 6.83190e-03
102 19108 integrals
103 iter 5 energy = -76.0107349333 delta = 2.29768e-03
104 19108 integrals
105 iter 6 energy = -76.0107461220 delta = 5.11193e-04
106 19108 integrals
107 iter 7 energy = -76.0107462842 delta = 5.25319e-05
108 19108 integrals
109 iter 8 energy = -76.0107462976 delta = 1.68043e-05
110 19108 integrals
111 iter 9 energy = -76.0107462983 delta = 4.02927e-06
112 19108 integrals
113 iter 10 energy = -76.0107462984 delta = 1.15008e-06
114
115 HOMO is 1 B1 = -0.498217
116 LUMO is 4 A1 = 0.213089
117
118 total scf energy = -76.0107462984
119
120 Value of the MolecularEnergy: -76.0107462984
121
122 The external rank is 6
123 Computing molecular hessian from 6 displacements:
124 Starting at displacement: 0
125 Hessian options:
126 displacement: 0.01 bohr
127 gradient_accuracy: 1e-05 au
128 eliminate_cubic_terms: yes
129 only_totally_symmetric: no
130
131 Beginning displacement 0:
132 Molecule: setting point group to c2v
133 Displacement is A1 in c2v. Using point group c2v for displaced molecule.
134
135 SCF::compute: energy accuracy = 1.0000000e-07
136
137 integral intermediate storage = 236328 bytes
138 integral cache = 7760632 bytes
139 nuclear repulsion energy = 9.2914265473
140
141 Using symmetric orthogonalization.
142 n(SO): 10 1 3 5
143 Maximum orthogonalization residual = 4.69613
144 Minimum orthogonalization residual = 0.0219193
145 19108 integrals
146 iter 1 energy = -76.0107462984 delta = 2.09895e-01
147 19108 integrals
148 iter 2 energy = -76.0107462984 delta = 1.86331e-08
149
150 HOMO is 1 B1 = -0.498218
151 LUMO is 4 A1 = 0.213089
152
153 total scf energy = -76.0107462984
154
155 SCF::compute: gradient accuracy = 1.0000000e-05
156
157 Total Gradient:
158 1 O 0.0004691490 0.0000000000 0.0000000000
159 2 H -0.0002345745 -0.0000000000 -0.0002321324
160 3 H -0.0002345745 -0.0000000000 0.0002321324
161
162 Beginning displacement 1:
163 Molecule: setting point group to c2v
164 Displacement is A1 in c2v. Using point group c2v for displaced molecule.
165
166 SCF::compute: energy accuracy = 1.0000000e-07
167
168 integral intermediate storage = 236328 bytes
169 integral cache = 7760632 bytes
170 nuclear repulsion energy = 9.2713628191
171
172 Using symmetric orthogonalization.
173 n(SO): 10 1 3 5
174 Maximum orthogonalization residual = 4.69009
175 Minimum orthogonalization residual = 0.0219947
176 19108 integrals
177 iter 1 energy = -76.0107168738 delta = 2.09903e-01
178 19108 integrals
179 iter 2 energy = -76.0107327055 delta = 4.41842e-04
180 19108 integrals
181 iter 3 energy = -76.0107332524 delta = 9.95819e-05
182 19108 integrals
183 iter 4 energy = -76.0107333392 delta = 3.04180e-05
184 19108 integrals
185 iter 5 energy = -76.0107333482 delta = 1.06061e-05
186 19108 integrals
187 iter 6 energy = -76.0107333492 delta = 4.39723e-06
188 19108 integrals
189 iter 7 energy = -76.0107333492 delta = 8.82987e-07
190 19108 integrals
191 iter 8 energy = -76.0107333492 delta = 1.73915e-07
192
193 HOMO is 1 B1 = -0.497903
194 LUMO is 4 A1 = 0.212736
195
196 total scf energy = -76.0107333492
197
198 SCF::compute: gradient accuracy = 1.0000000e-05
199
200 Total Gradient:
201 1 O -0.0010405841 0.0000000000 -0.0000000000
202 2 H 0.0005202920 -0.0000000000 0.0022405305
203 3 H 0.0005202920 -0.0000000000 -0.0022405305
204
205 Beginning displacement 2:
206 Molecule: setting point group to c2v
207 Displacement is A1 in c2v. Using point group c2v for displaced molecule.
208
209 SCF::compute: energy accuracy = 1.0000000e-07
210
211 integral intermediate storage = 236328 bytes
212 integral cache = 7760632 bytes
213 nuclear repulsion energy = 9.2483981954
214
215 Using symmetric orthogonalization.
216 n(SO): 10 1 3 5
217 Maximum orthogonalization residual = 4.68748
218 Minimum orthogonalization residual = 0.0220808
219 19108 integrals
220 iter 1 energy = -76.0106433186 delta = 2.09707e-01
221 19108 integrals
222 iter 2 energy = -76.0106998497 delta = 1.24263e-03
223 19108 integrals
224 iter 3 energy = -76.0107037606 delta = 2.93534e-04
225 19108 integrals
226 iter 4 energy = -76.0107045194 delta = 1.00100e-04
227 19108 integrals
228 iter 5 energy = -76.0107046612 delta = 4.91826e-05
229 19108 integrals
230 iter 6 energy = -76.0107046779 delta = 2.31661e-05
231 19108 integrals
232 iter 7 energy = -76.0107046780 delta = 1.57454e-06
233 19108 integrals
234 iter 8 energy = -76.0107046780 delta = 2.73161e-07
235
236 HOMO is 1 B1 = -0.498108
237 LUMO is 4 A1 = 0.212038
238
239 total scf energy = -76.0107046780
240
241 SCF::compute: gradient accuracy = 1.0000000e-05
242
243 Total Gradient:
244 1 O -0.0066012454 0.0000000000 0.0000000000
245 2 H 0.0033006227 -0.0000000000 0.0031779831
246 3 H 0.0033006227 -0.0000000000 -0.0031779831
247
248 Beginning displacement 3:
249 Molecule: setting point group to c2v
250 Displacement is A1 in c2v. Using point group c2v for displaced molecule.
251
252 SCF::compute: energy accuracy = 1.0000000e-07
253
254 integral intermediate storage = 236328 bytes
255 integral cache = 7760632 bytes
256 nuclear repulsion energy = 9.3114638385
257
258 Using symmetric orthogonalization.
259 n(SO): 10 1 3 5
260 Maximum orthogonalization residual = 4.70216
261 Minimum orthogonalization residual = 0.0218448
262 19108 integrals
263 iter 1 energy = -76.0106307945 delta = 2.10102e-01
264 19108 integrals
265 iter 2 energy = -76.0107221272 delta = 1.46434e-03
266 19108 integrals
267 iter 3 energy = -76.0107280713 delta = 3.42812e-04
268 19108 integrals
269 iter 4 energy = -76.0107295333 delta = 1.36029e-04
270 19108 integrals
271 iter 5 energy = -76.0107296860 delta = 4.54298e-05
272 19108 integrals
273 iter 6 energy = -76.0107297039 delta = 2.30328e-05
274 19108 integrals
275 iter 7 energy = -76.0107297041 delta = 2.17592e-06
276 19108 integrals
277 iter 8 energy = -76.0107297041 delta = 4.74694e-07
278
279 HOMO is 1 B1 = -0.498531
280 LUMO is 4 A1 = 0.213430
281
282 total scf energy = -76.0107297041
283
284 SCF::compute: gradient accuracy = 1.0000000e-05
285
286 Total Gradient:
287 1 O 0.0020165841 0.0000000000 0.0000000000
288 2 H -0.0010082920 -0.0000000000 -0.0027230783
289 3 H -0.0010082920 -0.0000000000 0.0027230783
290
291 Beginning displacement 4:
292 Molecule: setting point group to c2v
293 Displacement is A1 in c2v. Using point group c2v for displaced molecule.
294
295 SCF::compute: energy accuracy = 1.0000000e-07
296
297 integral intermediate storage = 236328 bytes
298 integral cache = 7760632 bytes
299 nuclear repulsion energy = 9.3346656189
300
301 Using symmetric orthogonalization.
302 n(SO): 10 1 3 5
303 Maximum orthogonalization residual = 4.70475
304 Minimum orthogonalization residual = 0.0217598
305 19108 integrals
306 iter 1 energy = -76.0106278992 delta = 2.10097e-01
307 19108 integrals
308 iter 2 energy = -76.0106864378 delta = 1.27390e-03
309 19108 integrals
310 iter 3 energy = -76.0106904174 delta = 2.99792e-04
311 19108 integrals
312 iter 4 energy = -76.0106911794 delta = 1.00691e-04
313 19108 integrals
314 iter 5 energy = -76.0106913183 delta = 4.92094e-05
315 19108 integrals
316 iter 6 energy = -76.0106913345 delta = 2.29549e-05
317 19108 integrals
318 iter 7 energy = -76.0106913346 delta = 1.58762e-06
319 19108 integrals
320 iter 8 energy = -76.0106913346 delta = 2.59742e-07
321
322 HOMO is 1 B1 = -0.498334
323 LUMO is 4 A1 = 0.214132
324
325 total scf energy = -76.0106913346
326
327 SCF::compute: gradient accuracy = 1.0000000e-05
328
329 Total Gradient:
330 1 O 0.0076545848 0.0000000000 0.0000000000
331 2 H -0.0038272924 -0.0000000000 -0.0037750779
332 3 H -0.0038272924 -0.0000000000 0.0037750779
333
334 Beginning displacement 5:
335 Molecule: setting point group to cs
336 Displacement is B2 in c2v. Using point group cs for displaced molecule.
337
338 SCF::compute: energy accuracy = 1.0000000e-07
339
340 integral intermediate storage = 236328 bytes
341 integral cache = 7760632 bytes
342 Projecting guess wavefunction into the present basis set
343
344 SCF::compute: energy accuracy = 1.0000000e-06
345
346 integral intermediate storage = 31876 bytes
347 integral cache = 7967676 bytes
348 Starting from core Hamiltonian guess
349
350 Using symmetric orthogonalization.
351 n(SO): 6 1
352 Maximum orthogonalization residual = 1.94042
353 Minimum orthogonalization residual = 0.3354
354 nuclear repulsion energy = 9.2917138257
355
356 733 integrals
357 iter 1 energy = -74.6441111903 delta = 7.46789e-01
358 733 integrals
359 iter 2 energy = -74.9410849693 delta = 2.27702e-01
360 733 integrals
361 iter 3 energy = -74.9597742006 delta = 6.70496e-02
362 733 integrals
363 iter 4 energy = -74.9607071950 delta = 1.85604e-02
364 733 integrals
365 iter 5 energy = -74.9607494303 delta = 3.80143e-03
366 733 integrals
367 iter 6 energy = -74.9607496841 delta = 2.82464e-04
368 733 integrals
369 iter 7 energy = -74.9607496844 delta = 9.74967e-06
370
371 HOMO is 1 A" = -0.391187
372 LUMO is 5 A' = 0.613805
373
374 total scf energy = -74.9607496844
375
376 Projecting the guess density.
377
378 The number of electrons in the guess density = 10
379 Using symmetric orthogonalization.
380 n(SO): 15 4
381 Maximum orthogonalization residual = 4.69616
382 Minimum orthogonalization residual = 0.0219165
383 The number of electrons in the projected density = 9.95801
384
385 nuclear repulsion energy = 9.2917138257
386
387 25330 integrals
388 iter 1 energy = -75.8313073803 delta = 2.12869e-01
389 25330 integrals
390 iter 2 energy = -75.9892651359 delta = 5.76207e-02
391 25330 integrals
392 iter 3 energy = -76.0060646997 delta = 1.47923e-02
393 25330 integrals
394 iter 4 energy = -76.0103608950 delta = 6.82584e-03
395 25330 integrals
396 iter 5 energy = -76.0106645434 delta = 2.29496e-03
397 25330 integrals
398 iter 6 energy = -76.0106757084 delta = 5.10629e-04
399 25330 integrals
400 iter 7 energy = -76.0106758705 delta = 5.24087e-05
401 25330 integrals
402 iter 8 energy = -76.0106758838 delta = 1.66862e-05
403 25330 integrals
404 iter 9 energy = -76.0106758846 delta = 3.98484e-06
405 25330 integrals
406 iter 10 energy = -76.0106758846 delta = 1.13646e-06
407 25330 integrals
408 iter 11 energy = -76.0106758846 delta = 1.45371e-07
409
410 HOMO is 1 A" = -0.498222
411 LUMO is 5 A' = 0.213059
412
413 total scf energy = -76.0106758846
414
415 SCF::compute: gradient accuracy = 1.0000000e-05
416
417 Total Gradient:
418 1 O 0.0006454807 0.0000000000 -0.0105297251
419 2 H 0.0036801738 -0.0000000000 0.0049428248
420 3 H -0.0043256545 -0.0000000000 0.0055869003
421 Molecule: setting point group to c2v
422 The external rank is 6
423
424 Frequencies (cm-1; negative is imaginary):
425 A1
426 1 4074.63
427 2 1825.22
428
429 B2
430 3 4193.34
431
432 THERMODYNAMIC ANALYSIS:
433
434 Contributions to the nonelectronic enthalpy at 298.15 K:
435 kJ/mol kcal/mol
436 E0vib = 60.3707 14.4289
437 Evib(T) = 0.0033 0.0008
438 Erot(T) = 3.7185 0.8887
439 Etrans(T) = 3.7185 0.8887
440 PV(T) = 2.4790 0.5925
441 Total nonelectronic enthalpy:
442 H_nonel(T) = 70.2899 16.7997
443
444 Contributions to the entropy at 298.15 K and 1.0 atm:
445 J/(mol*K) cal/(mol*K)
446 S_trans(T,P) = 144.8020 34.6085
447 S_rot(T) = 43.4035 10.3737
448 S_vib(T) = 0.0122 0.0029
449 S_el = 0.0000 0.0000
450 Total entropy:
451 S_total(T,P) = 188.2176 44.9851
452
453 Various data used for thermodynamic analysis:
454
455 Nonlinear molecule
456 Principal moments of inertia (amu*angstrom^2): 0.58773, 1.14593, 1.73366
457 Point group: c2v
458 Order of point group: 4
459 Rotational symmetry number: 2
460 Rotational temperatures (K): 41.2676, 21.1656, 13.9902
461 Electronic degeneracy: 1
462
463 Function Parameters:
464 value_accuracy = 2.772912e-08 (1.000000e-07)
465 gradient_accuracy = 2.772912e-06 (1.000000e-06)
466 hessian_accuracy = 0.000000e+00 (1.000000e-04)
467
468 Molecule:
469 Molecular formula: H2O
470 molecule<Molecule>: (
471 symmetry = c2v
472 symmetry_frame = [
473 [ -0.0000000000000000 0.0000000000000000 1.0000000000000000]
474 [ 1.0000000000000000 0.0000000000000000 -0.0000000000000000]
475 [ -0.0000000000000000 1.0000000000000000 -0.0000000000000000]]
476 unit = "angstrom"
477 { n atoms geometry }={
478 1 O [ -0.0641272226 0.0000000000 0.0000000000]
479 2 H [ 0.5088727774 -0.0000000000 0.7540000000]
480 3 H [ 0.5088727774 -0.0000000000 -0.7540000000]
481 }
482 )
483 Atomic Masses:
484 15.99491 1.00783 1.00783
485
486 GaussianBasisSet:
487 nbasis = 19
488 nshell = 8
489 nprim = 19
490 name = "6-31G*"
491
492 SCF::compute: energy accuracy = 1.0000000e-07
493
494 integral intermediate storage = 236328 bytes
495 integral cache = 7760632 bytes
496 Projecting guess wavefunction into the present basis set
497
498 SCF::compute: energy accuracy = 1.0000000e-06
499
500 integral intermediate storage = 31876 bytes
501 integral cache = 7967676 bytes
502 Starting from core Hamiltonian guess
503
504 Using symmetric orthogonalization.
505 n(SO): 4 0 1 2
506 Maximum orthogonalization residual = 1.94039
507 Minimum orthogonalization residual = 0.335627
508 nuclear repulsion energy = 9.2914265473
509
510 565 integrals
511 iter 1 energy = -74.6442059283 delta = 7.46913e-01
512 565 integrals
513 iter 2 energy = -74.9411785471 delta = 2.32701e-01
514 565 integrals
515 iter 3 energy = -74.9598835707 delta = 6.74768e-02
516 565 integrals
517 iter 4 energy = -74.9608017389 delta = 1.82839e-02
518 565 integrals
519 iter 5 energy = -74.9608457808 delta = 4.27179e-03
520 565 integrals
521 iter 6 energy = -74.9608460189 delta = 2.87494e-04
522 565 integrals
523 iter 7 energy = -74.9608460194 delta = 1.50392e-05
524
525 HOMO is 1 B1 = -0.391179
526 LUMO is 4 A1 = 0.614055
527
528 total scf energy = -74.9608460194
529
530 Projecting the guess density.
531
532 The number of electrons in the guess density = 10
533 Using symmetric orthogonalization.
534 n(SO): 10 1 3 5
535 Maximum orthogonalization residual = 4.69613
536 Minimum orthogonalization residual = 0.0219193
537 The number of electrons in the projected density = 9.95801
538
539 nuclear repulsion energy = 9.2914265473
540
541 19108 integrals
542 iter 1 energy = -75.8313984939 delta = 2.12979e-01
543 19108 integrals
544 iter 2 energy = -75.9893342668 delta = 5.77199e-02
545 19108 integrals
546 iter 3 energy = -76.0061172655 delta = 1.48537e-02
547 19108 integrals
548 iter 4 energy = -76.0104307742 delta = 6.83190e-03
549 19108 integrals
550 iter 5 energy = -76.0107349333 delta = 2.29768e-03
551 19108 integrals
552 iter 6 energy = -76.0107461220 delta = 5.11193e-04
553 19108 integrals
554 iter 7 energy = -76.0107462842 delta = 5.25319e-05
555 19108 integrals
556 iter 8 energy = -76.0107462976 delta = 1.68043e-05
557 19108 integrals
558 iter 9 energy = -76.0107462983 delta = 4.02927e-06
559 19108 integrals
560 iter 10 energy = -76.0107462984 delta = 1.15008e-06
561 19108 integrals
562 iter 11 energy = -76.0107462984 delta = 1.44804e-07
563
564 HOMO is 1 B1 = -0.498218
565 LUMO is 4 A1 = 0.213089
566
567 total scf energy = -76.0107462984
568 Natural Population Analysis:
569 n atom charge ne(S) ne(P) ne(D)
570 1 O -0.954701 3.748465 5.194988 0.011248
571 2 H 0.477351 0.522649
572 3 H 0.477351 0.522649
573
574 SCF Parameters:
575 maxiter = 40
576 density_reset_frequency = 10
577 level_shift = 0.000000
578
579 CLSCF Parameters:
580 charge = 0
581 ndocc = 5
582 docc = [ 3 0 1 1 ]
583
584 CPU Wall
585mpqc: 1.87 1.99
586 NAO: 0.21 0.22
587 vector: 0.18 0.20
588 density: 0.00 0.00
589 evals: 0.04 0.01
590 extrap: 0.02 0.01
591 fock: 0.04 0.09
592 accum: 0.00 0.00
593 ao_gmat: 0.03 0.03
594 start thread: 0.03 0.03
595 stop thread: 0.00 0.00
596 init pmax: 0.00 0.00
597 local data: 0.00 0.00
598 setup: 0.01 0.03
599 sum: 0.00 0.00
600 symm: 0.00 0.03
601 vector: 0.05 0.05
602 density: 0.00 0.00
603 evals: 0.00 0.00
604 extrap: 0.00 0.01
605 fock: 0.03 0.02
606 accum: 0.00 0.00
607 ao_gmat: 0.01 0.01
608 start thread: 0.01 0.00
609 stop thread: 0.00 0.00
610 init pmax: 0.00 0.00
611 local data: 0.00 0.00
612 setup: 0.01 0.01
613 sum: 0.00 0.00
614 symm: 0.01 0.01
615 calc: 0.12 0.13
616 vector: 0.11 0.13
617 density: 0.00 0.00
618 evals: 0.00 0.01
619 extrap: 0.00 0.01
620 fock: 0.09 0.09
621 accum: 0.00 0.00
622 ao_gmat: 0.04 0.03
623 start thread: 0.03 0.03
624 stop thread: 0.00 0.00
625 init pmax: 0.00 0.00
626 local data: 0.00 0.00
627 setup: 0.04 0.02
628 sum: 0.00 0.00
629 symm: 0.01 0.03
630 hessian: 1.35 1.42
631 compute gradient: 0.62 0.68
632 nuc rep: 0.00 0.00
633 one electron gradient: 0.06 0.07
634 overlap gradient: 0.05 0.03
635 two electron gradient: 0.51 0.57
636 contribution: 0.09 0.15
637 start thread: 0.09 0.11
638 stop thread: 0.00 0.03
639 setup: 0.42 0.42
640 vector: 0.69 0.71
641 density: 0.01 0.01
642 evals: 0.04 0.03
643 extrap: 0.03 0.05
644 fock: 0.42 0.40
645 accum: 0.00 0.00
646 ao_gmat: 0.16 0.17
647 start thread: 0.15 0.15
648 stop thread: 0.00 0.01
649 init pmax: 0.00 0.00
650 local data: 0.03 0.01
651 setup: 0.06 0.09
652 sum: 0.00 0.00
653 symm: 0.16 0.12
654 vector: 0.05 0.04
655 density: 0.00 0.00
656 evals: 0.00 0.00
657 extrap: 0.03 0.00
658 fock: 0.00 0.02
659 accum: 0.00 0.00
660 ao_gmat: 0.00 0.01
661 start thread: 0.00 0.00
662 stop thread: 0.00 0.00
663 init pmax: 0.00 0.00
664 local data: 0.00 0.00
665 setup: 0.00 0.00
666 sum: 0.00 0.00
667 symm: 0.00 0.01
668 input: 0.18 0.21
669 vector: 0.03 0.04
670 density: 0.00 0.00
671 evals: 0.01 0.00
672 extrap: 0.00 0.01
673 fock: 0.02 0.02
674 accum: 0.00 0.00
675 ao_gmat: 0.00 0.01
676 start thread: 0.00 0.00
677 stop thread: 0.00 0.00
678 init pmax: 0.00 0.00
679 local data: 0.00 0.00
680 setup: 0.01 0.01
681 sum: 0.00 0.00
682 symm: 0.00 0.01
683
684 End Time: Sat Apr 6 14:00:28 2002
685
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