source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/symm1_cubmp284sto3gc1.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: 23.4 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 14:16:27 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 116 coordinates.
16 Forming optimization coordinates:
17 SymmMolecularCoor::form_variable_coordinates()
18 expected 42 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 docc = [ 28 ]
27 nbasis = 48
28
29 CLSCF::init: total charge = 0
30
31 docc = [ 28 ]
32 nbasis = 48
33 Using symmetric orthogonalization.
34 n(SO): 48
35 Maximum orthogonalization residual = 3.1974
36 Minimum orthogonalization residual = 0.16589
37
38 Molecular formula C8H8
39
40 MPQC options:
41 matrixkit = <ReplSCMatrixKit>
42 filename = symm1_cubmp284sto3gc1
43 restart_file = symm1_cubmp284sto3gc1.ckpt
44 restart = no
45 checkpoint = no
46 savestate = no
47 do_energy = yes
48 do_gradient = yes
49 optimize = no
50 write_pdb = no
51 print_mole = yes
52 print_timings = yes
53
54 Entered memgrp based MP2 routine
55 nproc = 1
56 Memory available per node: 32000000 Bytes
57 Static memory used per node: 48784 Bytes
58 Total memory used per node: 10629776 Bytes
59 Memory required for one pass: 10629776 Bytes
60 Minimum memory required: 583184 Bytes
61 Batch size: 20
62 npass rest nbasis nshell nfuncmax
63 1 0 48 24 4
64 nocc nvir nfzc nfzv
65 28 20 8 4
66
67 SCF::compute: energy accuracy = 1.0000000e-08
68
69 integral intermediate storage = 597256 bytes
70 integral cache = 31383928 bytes
71 Using symmetric orthogonalization.
72 n(SO): 48
73 Maximum orthogonalization residual = 3.1974
74 Minimum orthogonalization residual = 0.16589
75 Using guess wavefunction as starting vector
76
77 SCF::compute: energy accuracy = 1.0000000e-06
78
79 integral intermediate storage = 597256 bytes
80 integral cache = 31383928 bytes
81 Starting from core Hamiltonian guess
82
83 nuclear repulsion energy = 370.7642087535
84
85 618288 integrals
86 iter 1 energy = -302.6043980693 delta = 2.31071e-01
87 688554 integrals
88 iter 2 energy = -303.7280142656 delta = 5.43481e-02
89 636080 integrals
90 iter 3 energy = -303.7785928090 delta = 1.60707e-02
91 712546 integrals
92 iter 4 energy = -303.7806018365 delta = 4.32824e-03
93 723876 integrals
94 iter 5 energy = -303.7806137908 delta = 3.43333e-04
95 630186 integrals
96 iter 6 energy = -303.7806151180 delta = 3.90380e-05
97 731474 integrals
98 iter 7 energy = -303.7806141568 delta = 4.41945e-06
99
100 HOMO is 28 A = -0.341422
101 LUMO is 29 A = 0.482080
102
103 total scf energy = -303.7806141568
104
105 nuclear repulsion energy = 370.7642087535
106
107 620464 integrals
108 iter 1 energy = -303.7848973627 delta = 2.39768e-01
109 717300 integrals
110 iter 2 energy = -303.7804452137 delta = 1.08607e-03
111 676030 integrals
112 iter 3 energy = -303.7805651787 delta = 4.81054e-04
113 652046 integrals
114 iter 4 energy = -303.7805956232 delta = 2.08770e-04
115 724648 integrals
116 iter 5 energy = -303.7806026399 delta = 1.05837e-04
117 662866 integrals
118 iter 6 energy = -303.7806063527 delta = 5.04482e-05
119 696594 integrals
120 iter 7 energy = -303.7806144431 delta = 2.42967e-04
121 733878 integrals
122 iter 8 energy = -303.7806141568 delta = 5.88544e-07
123 670122 integrals
124 iter 9 energy = -303.7806141557 delta = 2.92769e-07
125 734982 integrals
126 iter 10 energy = -303.7806141568 delta = 4.25369e-08
127
128 HOMO is 28 A = -0.341422
129 LUMO is 29 A = 0.482080
130
131 total scf energy = -303.7806141568
132 NOTE: There are degenerate orbitals within an irrep. This will make
133 some diagnostics, such as the largest amplitude, nonunique.
134
135 WARNING: MBPT2: gap between frozen and active virtual orbitals is 0.134653 au
136
137
138 Memory used for integral intermediates: 1246184 Bytes
139 Memory used for integral storage: 10110804 Bytes
140 Size of global distributed array: 10321920 Bytes
141 Beginning pass 1
142 Begin loop over shells (erep, 1.+2. q.t.)
143 working on shell pair ( 0 0), 0.7% complete
144 working on shell pair ( 7 2), 10.7% complete
145 working on shell pair ( 10 5), 20.7% complete
146 working on shell pair ( 12 12), 30.7% complete
147 working on shell pair ( 15 0), 40.7% complete
148 working on shell pair ( 16 14), 50.7% complete
149 working on shell pair ( 18 9), 60.7% complete
150 working on shell pair ( 20 0), 70.7% complete
151 working on shell pair ( 21 9), 80.7% complete
152 working on shell pair ( 22 17), 90.7% complete
153 End of loop over shells
154 Begin third q.t.
155 End of third q.t.
156 Begin fourth q.t.
157 End of fourth q.t.
158 Begin third and fourth q.b.t.
159 working on shell pair ( 0 0), 0.7% complete
160 working on shell pair ( 7 2), 10.7% complete
161 working on shell pair ( 10 5), 20.7% complete
162 working on shell pair ( 12 12), 30.7% complete
163 working on shell pair ( 15 0), 40.7% complete
164 working on shell pair ( 16 14), 50.7% complete
165 working on shell pair ( 18 9), 60.7% complete
166 working on shell pair ( 20 0), 70.7% complete
167 working on shell pair ( 21 9), 80.7% complete
168 working on shell pair ( 22 17), 90.7% complete
169 End of third and fourth q.b.t.
170 Done with pass 1
171
172 Largest first order coefficients (unique):
173 1 -0.02508355 25 A 25 A -> 35 A 35 A (+-+-)
174 2 -0.02132695 23 A 23 A -> 34 A 34 A (+-+-)
175 3 -0.01954157 23 A 23 A -> 33 A 33 A (+-+-)
176 4 -0.01694368 24 A 24 A -> 43 A 43 A (+-+-)
177 5 -0.01681291 27 A 27 A -> 30 A 30 A (+-+-)
178 6 -0.01672271 21 A 21 A -> 29 A 29 A (+-+-)
179 7 -0.01648364 25 A 25 A -> 29 A 29 A (+-+-)
180 8 -0.01646639 28 A 28 A -> 29 A 29 A (+-+-)
181 9 -0.01590825 26 A 26 A -> 31 A 31 A (+-+-)
182 10 -0.01578497 24 A 24 A -> 35 A 35 A (+-+-)
183
184 RHF energy [au]: -303.780614156842
185 MP2 correlation energy [au]: -0.288087024555
186 MP2 energy [au]: -304.068701181397
187
188 D1(MP2) = 0.00662558
189 S2 matrix 1-norm = 0.00857713
190 S2 matrix inf-norm = 0.01420363
191 S2 diagnostic = 0.00196912
192
193 Largest S2 values (unique determinants):
194 1 0.00528624 20 A -> 29 A
195 2 0.00425725 18 A -> 31 A
196 3 0.00425116 19 A -> 30 A
197 4 -0.00330126 18 A -> 37 A
198 5 -0.00316169 19 A -> 31 A
199 6 0.00314457 18 A -> 30 A
200 7 0.00273967 19 A -> 38 A
201 8 -0.00271566 20 A -> 36 A
202 9 -0.00257014 20 A -> 38 A
203 10 0.00211178 17 A -> 42 A
204
205 D2(MP1) = 0.10126052
206
207 CPHF: iter = 1 rms(P) = 0.0078864202 eps = 0.0000000100
208 CPHF: iter = 2 rms(P) = 0.0003893900 eps = 0.0000000100
209 CPHF: iter = 3 rms(P) = 0.0000206780 eps = 0.0000000100
210 CPHF: iter = 4 rms(P) = 0.0000009317 eps = 0.0000000100
211 CPHF: iter = 5 rms(P) = 0.0000000646 eps = 0.0000000100
212 CPHF: iter = 6 rms(P) = 0.0000000026 eps = 0.0000000100
213
214 Total MP2 gradient [au]:
215 1 H -0.0002215422 -0.0002215422 -0.0002215422
216 2 H 0.0002215422 0.0002215422 -0.0002215422
217 3 H -0.0002215422 0.0002215422 0.0002215422
218 4 H 0.0002215422 -0.0002215422 0.0002215422
219 5 H 0.0002215422 0.0002215422 0.0002215422
220 6 H -0.0002215422 -0.0002215422 0.0002215422
221 7 H 0.0002215422 -0.0002215422 -0.0002215422
222 8 H -0.0002215422 0.0002215422 -0.0002215422
223 9 C -0.0257514301 -0.0257514301 -0.0257514301
224 10 C 0.0257514301 0.0257514301 -0.0257514301
225 11 C -0.0257514301 0.0257514301 0.0257514301
226 12 C 0.0257514301 -0.0257514301 0.0257514301
227 13 C 0.0257514301 0.0257514301 0.0257514301
228 14 C -0.0257514301 -0.0257514301 0.0257514301
229 15 C 0.0257514301 -0.0257514301 -0.0257514301
230 16 C -0.0257514301 0.0257514301 -0.0257514301
231
232 Value of the MolecularEnergy: -304.0687011814
233
234
235 Gradient of the MolecularEnergy:
236 1 0.0628530845
237 2 -0.0643879739
238
239 MBPT2:
240 Function Parameters:
241 value_accuracy = 1.454890e-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: C8H8
261 molecule<Molecule>: (
262 symmetry = c1
263 unit = "angstrom"
264 { n atoms geometry }={
265 1 H [ 1.4040000000 1.4040000000 1.4040000000]
266 2 H [ -1.4040000000 -1.4040000000 1.4040000000]
267 3 H [ 1.4040000000 -1.4040000000 -1.4040000000]
268 4 H [ -1.4040000000 1.4040000000 -1.4040000000]
269 5 H [ -1.4040000000 -1.4040000000 -1.4040000000]
270 6 H [ 1.4040000000 1.4040000000 -1.4040000000]
271 7 H [ -1.4040000000 1.4040000000 1.4040000000]
272 8 H [ 1.4040000000 -1.4040000000 1.4040000000]
273 9 C [ 0.7760000000 0.7760000000 0.7760000000]
274 10 C [ -0.7760000000 -0.7760000000 0.7760000000]
275 11 C [ 0.7760000000 -0.7760000000 -0.7760000000]
276 12 C [ -0.7760000000 0.7760000000 -0.7760000000]
277 13 C [ -0.7760000000 -0.7760000000 -0.7760000000]
278 14 C [ 0.7760000000 0.7760000000 -0.7760000000]
279 15 C [ -0.7760000000 0.7760000000 0.7760000000]
280 16 C [ 0.7760000000 -0.7760000000 0.7760000000]
281 }
282 )
283 Atomic Masses:
284 1.00783 1.00783 1.00783 1.00783 1.00783
285 1.00783 1.00783 1.00783 12.00000 12.00000
286 12.00000 12.00000 12.00000 12.00000 12.00000
287 12.00000
288
289 Bonds:
290 STRE s1 1.08773 1 9 H-C
291 STRE s2 1.08773 2 10 H-C
292 STRE s3 1.08773 3 11 H-C
293 STRE s4 1.08773 4 12 H-C
294 STRE s5 1.08773 5 13 H-C
295 STRE s6 1.55200 10 13 C-C
296 STRE s7 1.55200 11 13 C-C
297 STRE s8 1.55200 12 13 C-C
298 STRE s9 1.08773 6 14 H-C
299 STRE s10 1.55200 9 14 C-C
300 STRE s11 1.55200 11 14 C-C
301 STRE s12 1.55200 12 14 C-C
302 STRE s13 1.08773 7 15 H-C
303 STRE s14 1.55200 9 15 C-C
304 STRE s15 1.55200 10 15 C-C
305 STRE s16 1.55200 12 15 C-C
306 STRE s17 1.08773 8 16 H-C
307 STRE s18 1.55200 9 16 C-C
308 STRE s19 1.55200 10 16 C-C
309 STRE s20 1.55200 11 16 C-C
310 Bends:
311 BEND b1 125.26439 6 14 9 H-C-C
312 BEND b2 125.26439 7 15 9 H-C-C
313 BEND b3 125.26439 8 16 9 H-C-C
314 BEND b4 125.26439 5 13 10 H-C-C
315 BEND b5 125.26439 7 15 10 H-C-C
316 BEND b6 90.00000 9 15 10 C-C-C
317 BEND b7 125.26439 8 16 10 H-C-C
318 BEND b8 90.00000 9 16 10 C-C-C
319 BEND b9 125.26439 5 13 11 H-C-C
320 BEND b10 90.00000 10 13 11 C-C-C
321 BEND b11 125.26439 6 14 11 H-C-C
322 BEND b12 90.00000 9 14 11 C-C-C
323 BEND b13 125.26439 8 16 11 H-C-C
324 BEND b14 90.00000 9 16 11 C-C-C
325 BEND b15 90.00000 10 16 11 C-C-C
326 BEND b16 125.26439 5 13 12 H-C-C
327 BEND b17 90.00000 10 13 12 C-C-C
328 BEND b18 90.00000 11 13 12 C-C-C
329 BEND b19 125.26439 6 14 12 H-C-C
330 BEND b20 90.00000 9 14 12 C-C-C
331 BEND b21 90.00000 11 14 12 C-C-C
332 BEND b22 125.26439 7 15 12 H-C-C
333 BEND b23 90.00000 9 15 12 C-C-C
334 BEND b24 90.00000 10 15 12 C-C-C
335 BEND b25 125.26439 2 10 13 H-C-C
336 BEND b26 125.26439 3 11 13 H-C-C
337 BEND b27 125.26439 4 12 13 H-C-C
338 BEND b28 125.26439 1 9 14 H-C-C
339 BEND b29 125.26439 3 11 14 H-C-C
340 BEND b30 90.00000 13 11 14 C-C-C
341 BEND b31 125.26439 4 12 14 H-C-C
342 BEND b32 90.00000 13 12 14 C-C-C
343 BEND b33 125.26439 1 9 15 H-C-C
344 BEND b34 90.00000 14 9 15 C-C-C
345 BEND b35 125.26439 2 10 15 H-C-C
346 BEND b36 90.00000 13 10 15 C-C-C
347 BEND b37 125.26439 4 12 15 H-C-C
348 BEND b38 90.00000 13 12 15 C-C-C
349 BEND b39 90.00000 14 12 15 C-C-C
350 BEND b40 125.26439 1 9 16 H-C-C
351 BEND b41 90.00000 14 9 16 C-C-C
352 BEND b42 90.00000 15 9 16 C-C-C
353 BEND b43 125.26439 2 10 16 H-C-C
354 BEND b44 90.00000 13 10 16 C-C-C
355 BEND b45 90.00000 15 10 16 C-C-C
356 BEND b46 125.26439 3 11 16 H-C-C
357 BEND b47 90.00000 13 11 16 C-C-C
358 BEND b48 90.00000 14 11 16 C-C-C
359 Torsions:
360 TORS t1 90.00000 15 10 13 11 C-C-C-C
361 TORS t2 -0.00000 16 10 13 11 C-C-C-C
362 TORS t3 -0.00000 15 10 13 12 C-C-C-C
363 TORS t4 -90.00000 16 10 13 12 C-C-C-C
364 TORS t5 -90.00000 14 11 13 10 C-C-C-C
365 TORS t6 -0.00000 16 11 13 10 C-C-C-C
366 TORS t7 -0.00000 14 11 13 12 C-C-C-C
367 TORS t8 90.00000 16 11 13 12 C-C-C-C
368 TORS t9 90.00000 14 12 13 10 C-C-C-C
369 TORS t10 -0.00000 15 12 13 10 C-C-C-C
370 TORS t11 -0.00000 14 12 13 11 C-C-C-C
371 TORS t12 -90.00000 15 12 13 11 C-C-C-C
372 TORS t13 -90.00000 15 9 14 11 C-C-C-C
373 TORS t14 -0.00000 16 9 14 11 C-C-C-C
374 TORS t15 -0.00000 15 9 14 12 C-C-C-C
375 TORS t16 90.00000 16 9 14 12 C-C-C-C
376 TORS t17 90.00000 13 11 14 9 C-C-C-C
377 TORS t18 -0.00000 16 11 14 9 C-C-C-C
378 TORS t19 -0.00000 13 11 14 12 C-C-C-C
379 TORS t20 -90.00000 16 11 14 12 C-C-C-C
380 TORS t21 -90.00000 13 12 14 9 C-C-C-C
381 TORS t22 -0.00000 15 12 14 9 C-C-C-C
382 TORS t23 -0.00000 13 12 14 11 C-C-C-C
383 TORS t24 90.00000 15 12 14 11 C-C-C-C
384 TORS t25 90.00000 14 9 15 10 C-C-C-C
385 TORS t26 -0.00000 16 9 15 10 C-C-C-C
386 TORS t27 -0.00000 14 9 15 12 C-C-C-C
387 TORS t28 -90.00000 16 9 15 12 C-C-C-C
388 TORS t29 -90.00000 13 10 15 9 C-C-C-C
389 TORS t30 -0.00000 16 10 15 9 C-C-C-C
390 TORS t31 -0.00000 13 10 15 12 C-C-C-C
391 TORS t32 90.00000 16 10 15 12 C-C-C-C
392 TORS t33 90.00000 13 12 15 9 C-C-C-C
393 TORS t34 -0.00000 14 12 15 9 C-C-C-C
394 TORS t35 -0.00000 13 12 15 10 C-C-C-C
395 TORS t36 -90.00000 14 12 15 10 C-C-C-C
396 TORS t37 -90.00000 14 9 16 10 C-C-C-C
397 TORS t38 -0.00000 15 9 16 10 C-C-C-C
398 TORS t39 -0.00000 14 9 16 11 C-C-C-C
399 TORS t40 90.00000 15 9 16 11 C-C-C-C
400 TORS t41 90.00000 13 10 16 9 C-C-C-C
401 TORS t42 -0.00000 15 10 16 9 C-C-C-C
402 TORS t43 -0.00000 13 10 16 11 C-C-C-C
403 TORS t44 -90.00000 15 10 16 11 C-C-C-C
404 TORS t45 -90.00000 13 11 16 9 C-C-C-C
405 TORS t46 -0.00000 14 11 16 9 C-C-C-C
406 TORS t47 -0.00000 13 11 16 10 C-C-C-C
407 TORS t48 90.00000 14 11 16 10 C-C-C-C
408
409 SymmMolecularCoor Parameters:
410 change_coordinates = no
411 transform_hessian = yes
412 max_kappa2 = 10.000000
413
414 GaussianBasisSet:
415 nbasis = 48
416 nshell = 24
417 nprim = 72
418 name = "STO-3G"
419 Reference Wavefunction:
420 Function Parameters:
421 value_accuracy = 1.454890e-09 (1.000000e-08) (computed)
422 gradient_accuracy = 0.000000e+00 (1.000000e-06)
423 hessian_accuracy = 0.000000e+00 (1.000000e-04)
424
425 Molecule:
426 Molecular formula: C8H8
427 molecule<Molecule>: (
428 symmetry = c1
429 unit = "angstrom"
430 { n atoms geometry }={
431 1 H [ 1.4040000000 1.4040000000 1.4040000000]
432 2 H [ -1.4040000000 -1.4040000000 1.4040000000]
433 3 H [ 1.4040000000 -1.4040000000 -1.4040000000]
434 4 H [ -1.4040000000 1.4040000000 -1.4040000000]
435 5 H [ -1.4040000000 -1.4040000000 -1.4040000000]
436 6 H [ 1.4040000000 1.4040000000 -1.4040000000]
437 7 H [ -1.4040000000 1.4040000000 1.4040000000]
438 8 H [ 1.4040000000 -1.4040000000 1.4040000000]
439 9 C [ 0.7760000000 0.7760000000 0.7760000000]
440 10 C [ -0.7760000000 -0.7760000000 0.7760000000]
441 11 C [ 0.7760000000 -0.7760000000 -0.7760000000]
442 12 C [ -0.7760000000 0.7760000000 -0.7760000000]
443 13 C [ -0.7760000000 -0.7760000000 -0.7760000000]
444 14 C [ 0.7760000000 0.7760000000 -0.7760000000]
445 15 C [ -0.7760000000 0.7760000000 0.7760000000]
446 16 C [ 0.7760000000 -0.7760000000 0.7760000000]
447 }
448 )
449 Atomic Masses:
450 1.00783 1.00783 1.00783 1.00783 1.00783
451 1.00783 1.00783 1.00783 12.00000 12.00000
452 12.00000 12.00000 12.00000 12.00000 12.00000
453 12.00000
454
455 GaussianBasisSet:
456 nbasis = 48
457 nshell = 24
458 nprim = 72
459 name = "STO-3G"
460 SCF Parameters:
461 maxiter = 40
462 density_reset_frequency = 10
463 level_shift = 0.000000
464
465 CLSCF Parameters:
466 charge = 0.0000000000
467 ndocc = 28
468 docc = [ 28 ]
469
470
471 The following keywords in "symm1_cubmp284sto3gc1.in" were ignored:
472 mpqc:mole:reference:guess_wavefunction:multiplicity
473 mpqc:mole:reference:multiplicity
474
475 CPU Wall
476mpqc: 57.20 70.91
477 calc: 56.84 70.53
478 mp2-mem: 56.84 70.53
479 Laj: 2.66 2.91
480 make_gmat for Laj: 2.60 2.85
481 gmat: 2.60 2.85
482 Pab and Wab: 0.00 0.00
483 Pkj and Wkj: 2.35 2.59
484 make_gmat for Wkj: 2.29 2.54
485 gmat: 2.29 2.54
486 cphf: 12.00 13.03
487 gmat: 11.99 13.02
488 hcore contrib.: 0.68 0.69
489 mp2 passes: 20.92 26.62
490 1. q.b.t.: 0.08 0.07
491 2. q.b.t.: 0.15 0.15
492 3. q.t.: 0.43 0.43
493 3.qbt+4.qbt+non-sep contrib.: 12.88 17.68
494 4. q.t.: 0.27 0.28
495 Pab and Wab: 0.09 0.09
496 Pkj and Wkj: 0.16 0.16
497 Waj and Laj: 0.12 0.13
498 compute ecorr: 0.02 0.02
499 divide (ia|jb)'s: 0.01 0.01
500 erep+1.qt+2.qt: 6.68 7.58
501 overlap contrib.: 0.08 0.08
502 sep 2PDM contrib.: 9.78 15.93
503 vector: 7.44 7.75
504 density: 0.01 0.01
505 evals: 0.05 0.06
506 extrap: 0.05 0.05
507 fock: 3.52 3.67
508 accum: 0.00 0.00
509 ao_gmat: 3.51 3.65
510 start thread: 3.51 3.51
511 stop thread: 0.00 0.14
512 init pmax: 0.00 0.00
513 local data: 0.01 0.01
514 setup: 0.00 0.00
515 sum: 0.00 0.00
516 symm: 0.00 0.01
517 vector: 3.51 3.68
518 density: 0.01 0.01
519 evals: 0.05 0.04
520 extrap: 0.02 0.03
521 fock: 3.15 3.33
522 accum: 0.00 0.00
523 ao_gmat: 3.14 3.32
524 start thread: 3.14 3.15
525 stop thread: 0.00 0.17
526 init pmax: 0.00 0.00
527 local data: 0.01 0.00
528 setup: 0.00 0.00
529 sum: 0.00 0.00
530 symm: 0.00 0.01
531 input: 0.34 0.35
532
533 End Time: Sat Apr 6 14:17:38 2002
534
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