source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/methods_mp2r12ap_nogebc.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: 40.6 KB
Line 
1
2 MPQC: Massively Parallel Quantum Chemistry
3 Version 2.3.0-alpha
4
5 Machine: powerpc-apple-darwin6.8
6 User: evaleev@v95-9.ornl-visitor.org
7 Start Time: Tue Aug 2 14:12:27 2005
8
9 Using ProcMessageGrp for message passing (number of nodes = 1).
10 Using PthreadThreadGrp for threading (number of threads = 1).
11 Using ProcMemoryGrp for distributed shared memory.
12 Total number of processors = 1
13
14 Using IntegralV3 by default for molecular integrals evaluation
15
16 Reading file /Users/evaleev/Development/QuantumChemistry/MPQC/recent/SC/lib/atominfo.kv.
17 Molecule: setting point group to d2h
18 Reading file /Users/evaleev/Development/QuantumChemistry/MPQC/recent/SC/lib/basis/aug-cc-pvdz.kv.
19
20 CLSCF::init: total charge = 0
21
22 Using symmetric orthogonalization.
23 n(basis): 8 2 2 2 0 3 3 3
24 Maximum orthogonalization residual = 2.19641
25 Minimum orthogonalization residual = 0.0986169
26 Using symmetric orthogonalization.
27 n(basis): 8 2 2 2 0 3 3 3
28 Maximum orthogonalization residual = 2.19641
29 Minimum orthogonalization residual = 0.0986169
30 Using guess wavefunction as starting vector
31 docc = [ 2 0 0 0 0 1 1 1]
32 socc = [ 0 0 0 0 0 0 0 0]
33
34 docc = [ 2 0 0 0 0 1 1 1 ]
35 nbasis = 23
36
37 Molecular formula Ne
38
39 MPQC options:
40 matrixkit = <ReplSCMatrixKit>
41 filename = methods_mp2r12ap_nogebc
42 restart_file = methods_mp2r12ap_nogebc.ckpt
43 restart = yes
44 checkpoint = no
45 savestate = no
46 do_energy = yes
47 do_gradient = no
48 optimize = no
49 write_pdb = no
50 print_mole = yes
51 print_timings = yes
52
53
54 SCF::compute: energy accuracy = 1.0000000e-08
55
56 nuclear repulsion energy = 0.0000000000
57
58 integral intermediate storage = 1712432 bytes
59 integral cache = 22283152 bytes
60 48918 integrals
61 iter 1 energy = -122.5194031208 delta = 3.09458e-01
62 48918 integrals
63 iter 2 energy = -119.8618719548 delta = 3.11960e-01
64 48918 integrals
65 iter 3 energy = -127.3802007595 delta = 2.25369e-01
66 48918 integrals
67 iter 4 energy = -128.2971001730 delta = 4.77179e-02
68 48918 integrals
69 iter 5 energy = -128.4954076587 delta = 3.31321e-02
70 48918 integrals
71 iter 6 energy = -128.4963436508 delta = 2.00885e-03
72 48918 integrals
73 iter 7 energy = -128.4963497157 delta = 1.88865e-04
74 48918 integrals
75 iter 8 energy = -128.4963497305 delta = 8.16488e-06
76 48918 integrals
77 iter 9 energy = -128.4963497305 delta = 3.83301e-07
78 48918 integrals
79 iter 10 energy = -128.4963497305 delta = 1.31280e-07
80
81 HOMO is 1 B3u = -0.853040
82 LUMO is 3 Ag = 0.287355
83
84 total scf energy = -128.4963497305
85
86 Orthogonalizing basis for space ABS:
87 Using symmetric orthogonalization.
88 n(basis): 68 18 18 18 15 54 54 54
89 Maximum orthogonalization residual = 8.22521
90 Minimum orthogonalization residual = 3.28936e-06
91 Orthogonalizing basis for space RI-BS:
92 WARNING: 6 basis functions ignored in symmetric orthogonalization.
93 Using symmetric orthogonalization.
94 n(basis): 76 20 20 20 15 57 57 57
95 Maximum orthogonalization residual = 9.64519
96 Minimum orthogonalization residual = 3.03235e-07
97 SVD-projecting out occupied MOs symmetry-blocked out of RI-BS to obtain space RI-BS
98 5 basis functions projected out of RI-BS.
99 n(basis): 74 20 20 20 15 56 56 56
100 Maximum singular value = 1
101 Minimum singular value = 1
102 SVD-projecting out unoccupied MOs symmetry-blocked out of RI-BS to obtain space RI-BS
103 18 basis functions projected out of RI-BS.
104 n(basis): 68 18 18 18 15 54 54 54
105 Maximum singular value = 1
106 Minimum singular value = 1
107
108 Entered OBS A (GEBC) intermediates evaluator
109 Entered (ip|jq) integrals evaluator (transform type ikjy)
110 Memory available per node: 10000000 Bytes
111 Static memory used per node: 1859936 Bytes
112 Total memory used per node: 2178624 Bytes
113 Memory required for one pass: 2178624 Bytes
114 Minimum memory required: 1943472 Bytes
115 Number of passes: 1
116 Batch size: 4
117 Beginning pass 1
118 Begin loop over shells (ints, 1+2+3 q.t.)
119 working on shell pair ( 0 0), 0.000% complete (0 of 36)
120 working on shell pair ( 2 1), 11.111% complete (4 of 36)
121 working on shell pair ( 3 2), 22.222% complete (8 of 36)
122 working on shell pair ( 4 2), 33.333% complete (12 of 36)
123 working on shell pair ( 5 1), 44.444% complete (16 of 36)
124 working on shell pair ( 5 5), 55.556% complete (20 of 36)
125 working on shell pair ( 6 3), 66.667% complete (24 of 36)
126 working on shell pair ( 7 0), 77.778% complete (28 of 36)
127 working on shell pair ( 7 4), 88.889% complete (32 of 36)
128 End of loop over shells
129 Begin fourth q.t.
130 End of fourth q.t.
131 Exited (ip|jq) integrals evaluator (transform type ikjy)
132 Detecting non-totally-symmetric integrals ... none
133 Begin computation of intermediates
134 Computing intermediates on 1 processors
135 End of computation of intermediates
136 Exited OBS A (GEBC) intermediates evaluator
137
138 Entered ABS A (GEBC) intermediates evaluator
139 Entered (ik|jy) integrals evaluator (transform type ikjy)
140 Memory available per node: 10000000 Bytes
141 Static memory used per node: 3483568 Bytes
142 Total memory used per node: 4446488 Bytes
143 Memory required for one pass: 4446488 Bytes
144 Minimum memory required: 3734168 Bytes
145 Number of passes: 1
146 Batch size: 4
147 Beginning pass 1
148 Begin loop over shells (ints, 1+2+3 q.t.)
149 working on shell pair ( 0 0), 0.000% complete (0 of 776)
150 working on shell pair ( 9 6), 10.052% complete (78 of 776)
151 working on shell pair ( 19 4), 20.103% complete (156 of 776)
152 working on shell pair ( 29 2), 30.155% complete (234 of 776)
153 working on shell pair ( 39 0), 40.206% complete (312 of 776)
154 working on shell pair ( 48 6), 50.258% complete (390 of 776)
155 working on shell pair ( 58 4), 60.309% complete (468 of 776)
156 working on shell pair ( 68 2), 70.361% complete (546 of 776)
157 working on shell pair ( 78 0), 80.412% complete (624 of 776)
158 working on shell pair ( 87 6), 90.464% complete (702 of 776)
159 End of loop over shells
160 Begin fourth q.t.
161 End of fourth q.t.
162 Exited (ik|jy) integrals evaluator (transform type ikjy)
163 Detecting non-totally-symmetric integrals ... none
164 Begin computation of intermediates
165 Computing intermediates on 1 processors
166 End of computation of intermediates
167 Exited ABS A (GEBC) intermediates evaluator
168
169 Entered A intermediate evaluator
170
171 Entered Coulomb matrix evaluator
172 Entered (mn|xy) integrals evaluator (transform type ijxy)
173 Memory available per node: 10000000 Bytes
174 Static memory used per node: 3486328 Bytes
175 Total memory used per node: 4955944 Bytes
176 Memory required for one pass: 4955944 Bytes
177 Minimum memory required: 3824264 Bytes
178 Number of passes: 1
179 Batch size: 5
180 Beginning pass 1
181 Begin loop over shells (ints, 1+2 q.t.)
182 working on shell pair ( 0 0), 0.000% complete (0 of 776)
183 working on shell pair ( 0 78), 10.052% complete (78 of 776)
184 working on shell pair ( 1 59), 20.103% complete (156 of 776)
185 working on shell pair ( 2 40), 30.155% complete (234 of 776)
186 working on shell pair ( 3 21), 40.206% complete (312 of 776)
187 working on shell pair ( 4 2), 50.258% complete (390 of 776)
188 working on shell pair ( 4 80), 60.309% complete (468 of 776)
189 working on shell pair ( 5 61), 70.361% complete (546 of 776)
190 working on shell pair ( 6 42), 80.412% complete (624 of 776)
191 working on shell pair ( 7 23), 90.464% complete (702 of 776)
192 End of loop over shells
193 Begin third q.t.
194 End of third q.t.
195 Begin fourth q.t.
196 End of fourth q.t.
197 Exited (mn|xy) integrals evaluator (transform type ijxy)
198 Detecting non-totally-symmetric integrals ... none
199 Begin computation of Coulomb matrix
200 Computing intermediates on 1 processors
201 End of computation of Coulomb matrix
202 Exited Coulomb matrix evaluator
203
204 Entered exchange matrix evaluator
205 Entered (mx|ny) integrals evaluator (transform type ikjy)
206 Memory available per node: 10000000 Bytes
207 Static memory used per node: 3486328 Bytes
208 Total memory used per node: 5549704 Bytes
209 Memory required for one pass: 5549704 Bytes
210 Minimum memory required: 3952584 Bytes
211 Number of passes: 1
212 Batch size: 5
213 Beginning pass 1
214 Begin loop over shells (ints, 1+2+3 q.t.)
215 working on shell pair ( 0 0), 0.000% complete (0 of 36)
216 working on shell pair ( 2 1), 11.111% complete (4 of 36)
217 working on shell pair ( 3 2), 22.222% complete (8 of 36)
218 working on shell pair ( 4 2), 33.333% complete (12 of 36)
219 working on shell pair ( 5 1), 44.444% complete (16 of 36)
220 working on shell pair ( 5 5), 55.556% complete (20 of 36)
221 working on shell pair ( 6 3), 66.667% complete (24 of 36)
222 working on shell pair ( 7 0), 77.778% complete (28 of 36)
223 working on shell pair ( 7 4), 88.889% complete (32 of 36)
224 End of loop over shells
225 Begin fourth q.t.
226 End of fourth q.t.
227 Exited (mx|ny) integrals evaluator (transform type ikjy)
228 Detecting non-totally-symmetric integrals ... none
229 Begin computation of exchange matrix
230 Computing intermediates on 1 processors
231 End of computation of exchange matrix
232 Exited exchange matrix evaluator
233 Entered (ia|jB_f) integrals evaluator (transform type ikjy)
234 Memory available per node: 10000000 Bytes
235 Static memory used per node: 2762104 Bytes
236 Total memory used per node: 4385096 Bytes
237 Memory required for one pass: 4385096 Bytes
238 Minimum memory required: 3203384 Bytes
239 Number of passes: 1
240 Batch size: 4
241 Beginning pass 1
242 Begin loop over shells (ints, 1+2+3 q.t.)
243 working on shell pair ( 0 0), 0.000% complete (0 of 776)
244 working on shell pair ( 9 6), 10.052% complete (78 of 776)
245 working on shell pair ( 19 4), 20.103% complete (156 of 776)
246 working on shell pair ( 29 2), 30.155% complete (234 of 776)
247 working on shell pair ( 39 0), 40.206% complete (312 of 776)
248 working on shell pair ( 48 6), 50.258% complete (390 of 776)
249 working on shell pair ( 58 4), 60.309% complete (468 of 776)
250 working on shell pair ( 68 2), 70.361% complete (546 of 776)
251 working on shell pair ( 78 0), 80.412% complete (624 of 776)
252 working on shell pair ( 87 6), 90.464% complete (702 of 776)
253 End of loop over shells
254 Begin fourth q.t.
255 End of fourth q.t.
256 Exited (ia|jB_f) integrals evaluator (transform type ikjy)
257 Detecting non-totally-symmetric integrals ... none
258 Computing intermediates on 1 processors
259 Exited A intermediate evaluator
260
261 Entered MP2 T2 amplitude evaluator
262 Computing intermediates on 1 processors
263 Exited MP2 T2 amplitude evaluator
264
265 Entered R amplitude evaluator
266 Computing intermediates on 1 processors
267 Exited R amplitude evaluator
268
269 Entered B(GBC1) intermediate evaluator
270
271 Entered Coulomb matrix evaluator
272 Entered (mn|xy) integrals evaluator (transform type ijxy)
273 Memory available per node: 10000000 Bytes
274 Static memory used per node: 3483936 Bytes
275 Total memory used per node: 4953552 Bytes
276 Memory required for one pass: 4953552 Bytes
277 Minimum memory required: 3821872 Bytes
278 Number of passes: 1
279 Batch size: 5
280 Beginning pass 1
281 Begin loop over shells (ints, 1+2 q.t.)
282 working on shell pair ( 0 0), 0.000% complete (0 of 776)
283 working on shell pair ( 0 78), 10.052% complete (78 of 776)
284 working on shell pair ( 1 59), 20.103% complete (156 of 776)
285 working on shell pair ( 2 40), 30.155% complete (234 of 776)
286 working on shell pair ( 3 21), 40.206% complete (312 of 776)
287 working on shell pair ( 4 2), 50.258% complete (390 of 776)
288 working on shell pair ( 4 80), 60.309% complete (468 of 776)
289 working on shell pair ( 5 61), 70.361% complete (546 of 776)
290 working on shell pair ( 6 42), 80.412% complete (624 of 776)
291 working on shell pair ( 7 23), 90.464% complete (702 of 776)
292 End of loop over shells
293 Begin third q.t.
294 End of third q.t.
295 Begin fourth q.t.
296 End of fourth q.t.
297 Exited (mn|xy) integrals evaluator (transform type ijxy)
298 Detecting non-totally-symmetric integrals ... none
299 Begin computation of Coulomb matrix
300 Computing intermediates on 1 processors
301 End of computation of Coulomb matrix
302 Exited Coulomb matrix evaluator
303
304 Entered exchange matrix evaluator
305 Entered (mx|ny) integrals evaluator (transform type ikjy)
306 Memory available per node: 10000000 Bytes
307 Static memory used per node: 3483936 Bytes
308 Total memory used per node: 5547312 Bytes
309 Memory required for one pass: 5547312 Bytes
310 Minimum memory required: 3950192 Bytes
311 Number of passes: 1
312 Batch size: 5
313 Beginning pass 1
314 Begin loop over shells (ints, 1+2+3 q.t.)
315 working on shell pair ( 0 0), 0.000% complete (0 of 36)
316 working on shell pair ( 2 1), 11.111% complete (4 of 36)
317 working on shell pair ( 3 2), 22.222% complete (8 of 36)
318 working on shell pair ( 4 2), 33.333% complete (12 of 36)
319 working on shell pair ( 5 1), 44.444% complete (16 of 36)
320 working on shell pair ( 5 5), 55.556% complete (20 of 36)
321 working on shell pair ( 6 3), 66.667% complete (24 of 36)
322 working on shell pair ( 7 0), 77.778% complete (28 of 36)
323 working on shell pair ( 7 4), 88.889% complete (32 of 36)
324 End of loop over shells
325 Begin fourth q.t.
326 End of fourth q.t.
327 Exited (mx|ny) integrals evaluator (transform type ikjy)
328 Detecting non-totally-symmetric integrals ... none
329 Begin computation of exchange matrix
330 Computing intermediates on 1 processors
331 End of computation of exchange matrix
332 Exited exchange matrix evaluator
333 Entered (im|jA) integrals evaluator (transform type ikjy)
334 Memory available per node: 10000000 Bytes
335 Static memory used per node: 3483568 Bytes
336 Total memory used per node: 3971608 Bytes
337 Memory required for one pass: 3971608 Bytes
338 Minimum memory required: 3615448 Bytes
339 Number of passes: 1
340 Batch size: 4
341 Beginning pass 1
342 Begin loop over shells (ints, 1+2+3 q.t.)
343 working on shell pair ( 0 0), 0.000% complete (0 of 776)
344 working on shell pair ( 9 6), 10.052% complete (78 of 776)
345 working on shell pair ( 19 4), 20.103% complete (156 of 776)
346 working on shell pair ( 29 2), 30.155% complete (234 of 776)
347 working on shell pair ( 39 0), 40.206% complete (312 of 776)
348 working on shell pair ( 48 6), 50.258% complete (390 of 776)
349 working on shell pair ( 58 4), 60.309% complete (468 of 776)
350 working on shell pair ( 68 2), 70.361% complete (546 of 776)
351 working on shell pair ( 78 0), 80.412% complete (624 of 776)
352 working on shell pair ( 87 6), 90.464% complete (702 of 776)
353 End of loop over shells
354 Begin fourth q.t.
355 End of fourth q.t.
356 Exited (im|jA) integrals evaluator (transform type ikjy)
357 Detecting non-totally-symmetric integrals ... none
358 Entered (iMf|jA) integrals evaluator (transform type ikjy)
359 Memory available per node: 10000000 Bytes
360 Static memory used per node: 3630448 Bytes
361 Total memory used per node: 4788248 Bytes
362 Memory required for one pass: 4788248 Bytes
363 Minimum memory required: 3929768 Bytes
364 Number of passes: 1
365 Batch size: 4
366 Beginning pass 1
367 Begin loop over shells (ints, 1+2+3 q.t.)
368 working on shell pair ( 0 0), 0.000% complete (0 of 776)
369 working on shell pair ( 9 6), 10.052% complete (78 of 776)
370 working on shell pair ( 19 4), 20.103% complete (156 of 776)
371 working on shell pair ( 29 2), 30.155% complete (234 of 776)
372 working on shell pair ( 39 0), 40.206% complete (312 of 776)
373 working on shell pair ( 48 6), 50.258% complete (390 of 776)
374 working on shell pair ( 58 4), 60.309% complete (468 of 776)
375 working on shell pair ( 68 2), 70.361% complete (546 of 776)
376 working on shell pair ( 78 0), 80.412% complete (624 of 776)
377 working on shell pair ( 87 6), 90.464% complete (702 of 776)
378 End of loop over shells
379 Begin fourth q.t.
380 End of fourth q.t.
381 Exited (iMf|jA) integrals evaluator (transform type ikjy)
382 Detecting non-totally-symmetric integrals ... none
383 Computing intermediates on 1 processors
384 Entered (iMf|ja) integrals evaluator (transform type ikjy)
385 Memory available per node: 10000000 Bytes
386 Static memory used per node: 2728616 Bytes
387 Total memory used per node: 3282376 Bytes
388 Memory required for one pass: 3282376 Bytes
389 Minimum memory required: 2867896 Bytes
390 Number of passes: 1
391 Batch size: 4
392 Beginning pass 1
393 Begin loop over shells (ints, 1+2+3 q.t.)
394 working on shell pair ( 0 0), 0.000% complete (0 of 36)
395 working on shell pair ( 2 1), 11.111% complete (4 of 36)
396 working on shell pair ( 3 2), 22.222% complete (8 of 36)
397 working on shell pair ( 4 2), 33.333% complete (12 of 36)
398 working on shell pair ( 5 1), 44.444% complete (16 of 36)
399 working on shell pair ( 5 5), 55.556% complete (20 of 36)
400 working on shell pair ( 6 3), 66.667% complete (24 of 36)
401 working on shell pair ( 7 0), 77.778% complete (28 of 36)
402 working on shell pair ( 7 4), 88.889% complete (32 of 36)
403 End of loop over shells
404 Begin fourth q.t.
405 End of fourth q.t.
406 Exited (iMf|ja) integrals evaluator (transform type ikjy)
407 Detecting non-totally-symmetric integrals ... none
408 Computing intermediates on 1 processors
409 Exited B(GBC1) intermediate evaluator
410
411 Entered B(GBC2) intermediate evaluator
412
413 Entered Coulomb matrix evaluator
414 Entered (mn|xy) integrals evaluator (transform type ijxy)
415 Memory available per node: 10000000 Bytes
416 Static memory used per node: 3483752 Bytes
417 Total memory used per node: 4953368 Bytes
418 Memory required for one pass: 4953368 Bytes
419 Minimum memory required: 3821688 Bytes
420 Number of passes: 1
421 Batch size: 5
422 Beginning pass 1
423 Begin loop over shells (ints, 1+2 q.t.)
424 working on shell pair ( 0 0), 0.000% complete (0 of 776)
425 working on shell pair ( 0 78), 10.052% complete (78 of 776)
426 working on shell pair ( 1 59), 20.103% complete (156 of 776)
427 working on shell pair ( 2 40), 30.155% complete (234 of 776)
428 working on shell pair ( 3 21), 40.206% complete (312 of 776)
429 working on shell pair ( 4 2), 50.258% complete (390 of 776)
430 working on shell pair ( 4 80), 60.309% complete (468 of 776)
431 working on shell pair ( 5 61), 70.361% complete (546 of 776)
432 working on shell pair ( 6 42), 80.412% complete (624 of 776)
433 working on shell pair ( 7 23), 90.464% complete (702 of 776)
434 End of loop over shells
435 Begin third q.t.
436 End of third q.t.
437 Begin fourth q.t.
438 End of fourth q.t.
439 Exited (mn|xy) integrals evaluator (transform type ijxy)
440 Detecting non-totally-symmetric integrals ... none
441 Begin computation of Coulomb matrix
442 Computing intermediates on 1 processors
443 End of computation of Coulomb matrix
444 Exited Coulomb matrix evaluator
445
446 Entered exchange matrix evaluator
447 Entered (mx|ny) integrals evaluator (transform type ikjy)
448 Memory available per node: 10000000 Bytes
449 Static memory used per node: 3483752 Bytes
450 Total memory used per node: 5547128 Bytes
451 Memory required for one pass: 5547128 Bytes
452 Minimum memory required: 3950008 Bytes
453 Number of passes: 1
454 Batch size: 5
455 Beginning pass 1
456 Begin loop over shells (ints, 1+2+3 q.t.)
457 working on shell pair ( 0 0), 0.000% complete (0 of 36)
458 working on shell pair ( 2 1), 11.111% complete (4 of 36)
459 working on shell pair ( 3 2), 22.222% complete (8 of 36)
460 working on shell pair ( 4 2), 33.333% complete (12 of 36)
461 working on shell pair ( 5 1), 44.444% complete (16 of 36)
462 working on shell pair ( 5 5), 55.556% complete (20 of 36)
463 working on shell pair ( 6 3), 66.667% complete (24 of 36)
464 working on shell pair ( 7 0), 77.778% complete (28 of 36)
465 working on shell pair ( 7 4), 88.889% complete (32 of 36)
466 End of loop over shells
467 Begin fourth q.t.
468 End of fourth q.t.
469 Exited (mx|ny) integrals evaluator (transform type ikjy)
470 Detecting non-totally-symmetric integrals ... none
471 Begin computation of exchange matrix
472 Computing intermediates on 1 processors
473 End of computation of exchange matrix
474 Exited exchange matrix evaluator
475 Entered (im|jA) integrals evaluator (transform type ikjy)
476 Memory available per node: 10000000 Bytes
477 Static memory used per node: 3483568 Bytes
478 Total memory used per node: 3971608 Bytes
479 Memory required for one pass: 3971608 Bytes
480 Minimum memory required: 3615448 Bytes
481 Number of passes: 1
482 Batch size: 4
483 Beginning pass 1
484 Begin loop over shells (ints, 1+2+3 q.t.)
485 working on shell pair ( 0 0), 0.000% complete (0 of 776)
486 working on shell pair ( 9 6), 10.052% complete (78 of 776)
487 working on shell pair ( 19 4), 20.103% complete (156 of 776)
488 working on shell pair ( 29 2), 30.155% complete (234 of 776)
489 working on shell pair ( 39 0), 40.206% complete (312 of 776)
490 working on shell pair ( 48 6), 50.258% complete (390 of 776)
491 working on shell pair ( 58 4), 60.309% complete (468 of 776)
492 working on shell pair ( 68 2), 70.361% complete (546 of 776)
493 working on shell pair ( 78 0), 80.412% complete (624 of 776)
494 working on shell pair ( 87 6), 90.464% complete (702 of 776)
495 End of loop over shells
496 Begin fourth q.t.
497 End of fourth q.t.
498 Exited (im|jA) integrals evaluator (transform type ikjy)
499 Detecting non-totally-symmetric integrals ... none
500 Entered (km|lfA) integrals evaluator (transform type ikjy)
501 Memory available per node: 10000000 Bytes
502 Static memory used per node: 3944896 Bytes
503 Total memory used per node: 4458024 Bytes
504 Memory required for one pass: 4458024 Bytes
505 Minimum memory required: 4083048 Bytes
506 Number of passes: 1
507 Batch size: 4
508 Beginning pass 1
509 Begin loop over shells (ints, 1+2+3 q.t.)
510 working on shell pair ( 0 0), 0.000% complete (0 of 4753)
511 working on shell pair ( 30 10), 9.994% complete (475 of 4753)
512 working on shell pair ( 43 4), 19.987% complete (950 of 4753)
513 working on shell pair ( 52 47), 29.981% complete (1425 of 4753)
514 working on shell pair ( 61 9), 39.975% complete (1900 of 4753)
515 working on shell pair ( 68 29), 49.968% complete (2375 of 4753)
516 working on shell pair ( 75 0), 59.962% complete (2850 of 4753)
517 working on shell pair ( 81 4), 69.956% complete (3325 of 4753)
518 working on shell pair ( 86 59), 79.950% complete (3800 of 4753)
519 working on shell pair ( 91 89), 89.943% complete (4275 of 4753)
520 working on shell pair ( 96 94), 99.937% complete (4750 of 4753)
521 End of loop over shells
522 Begin fourth q.t.
523 End of fourth q.t.
524 Exited (km|lfA) integrals evaluator (transform type ikjy)
525 Detecting non-totally-symmetric integrals ... none
526 Entered (lfm|kA) integrals evaluator (transform type ikjy)
527 Memory available per node: 10000000 Bytes
528 Static memory used per node: 3628056 Bytes
529 Total memory used per node: 4116096 Bytes
530 Memory required for one pass: 4116096 Bytes
531 Minimum memory required: 3759936 Bytes
532 Number of passes: 1
533 Batch size: 4
534 Beginning pass 1
535 Begin loop over shells (ints, 1+2+3 q.t.)
536 working on shell pair ( 0 0), 0.000% complete (0 of 776)
537 working on shell pair ( 9 6), 10.052% complete (78 of 776)
538 working on shell pair ( 19 4), 20.103% complete (156 of 776)
539 working on shell pair ( 29 2), 30.155% complete (234 of 776)
540 working on shell pair ( 39 0), 40.206% complete (312 of 776)
541 working on shell pair ( 48 6), 50.258% complete (390 of 776)
542 working on shell pair ( 58 4), 60.309% complete (468 of 776)
543 working on shell pair ( 68 2), 70.361% complete (546 of 776)
544 working on shell pair ( 78 0), 80.412% complete (624 of 776)
545 working on shell pair ( 87 6), 90.464% complete (702 of 776)
546 End of loop over shells
547 Begin fourth q.t.
548 End of fourth q.t.
549 Exited (lfm|kA) integrals evaluator (transform type ikjy)
550 Detecting non-totally-symmetric integrals ... none
551 Computing intermediates on 1 processors
552 Entered (kp|lfq) integrals evaluator (transform type ikjy)
553 Memory available per node: 10000000 Bytes
554 Static memory used per node: 2730456 Bytes
555 Total memory used per node: 2974072 Bytes
556 Memory required for one pass: 2974072 Bytes
557 Minimum memory required: 2795224 Bytes
558 Number of passes: 1
559 Batch size: 4
560 Beginning pass 1
561 Begin loop over shells (ints, 1+2+3 q.t.)
562 working on shell pair ( 0 0), 0.000% complete (0 of 776)
563 working on shell pair ( 0 78), 10.052% complete (78 of 776)
564 working on shell pair ( 1 59), 20.103% complete (156 of 776)
565 working on shell pair ( 2 40), 30.155% complete (234 of 776)
566 working on shell pair ( 3 21), 40.206% complete (312 of 776)
567 working on shell pair ( 4 2), 50.258% complete (390 of 776)
568 working on shell pair ( 4 80), 60.309% complete (468 of 776)
569 working on shell pair ( 5 61), 70.361% complete (546 of 776)
570 working on shell pair ( 6 42), 80.412% complete (624 of 776)
571 working on shell pair ( 7 23), 90.464% complete (702 of 776)
572 End of loop over shells
573 Begin fourth q.t.
574 End of fourth q.t.
575 Exited (kp|lfq) integrals evaluator (transform type ikjy)
576 Detecting non-totally-symmetric integrals ... none
577 Exited B(GBC2) intermediate evaluator
578
579 Singlet MBPT2-R12/A pair energies:
580 i j mp2(ij) r12(ij) mp2-r12(ij)
581 ----- ----- ------------ ------------ ------------
582 1 1 -0.007607618 -0.003825571 -0.011433189
583 2 1 -0.008531603 -0.008410886 -0.016942489
584 2 2 -0.018168074 -0.006951237 -0.025119311
585 3 1 -0.008531603 -0.008410886 -0.016942489
586 3 2 -0.011353110 -0.003999586 -0.015352696
587 3 3 -0.018168074 -0.006951237 -0.025119311
588 4 1 -0.008531603 -0.008410886 -0.016942489
589 4 2 -0.011353110 -0.003999586 -0.015352696
590 4 3 -0.011353110 -0.003999586 -0.015352696
591 4 4 -0.018168074 -0.006951237 -0.025119311
592
593 Triplet MBPT2-R12/A pair energies:
594 i j mp2(ij) r12(ij) mp2-r12(ij)
595 ----- ----- ------------ ------------ ------------
596 2 1 -0.005219294 -0.001987275 -0.007206569
597 3 1 -0.005219294 -0.001987275 -0.007206569
598 3 2 -0.023149882 -0.004518502 -0.027668384
599 4 1 -0.005219294 -0.001987275 -0.007206569
600 4 2 -0.023149882 -0.004518502 -0.027668384
601 4 3 -0.023149882 -0.004518502 -0.027668384
602
603 Singlet MP2 correlation energy [au]: -0.121765980140
604 Triplet MP2 correlation energy [au]: -0.085107528406
605 Singlet (MP2)-R12/ A correlation energy [au]: -0.061910698006
606 Triplet (MP2)-R12/ A correlation energy [au]: -0.019517329470
607 Singlet MP2-R12/ A correlation energy [au]: -0.183676678146
608 Triplet MP2-R12/ A correlation energy [au]: -0.104624857875
609
610 RHF energy [au]: -128.496349730541
611 MP2 correlation energy [au]: -0.206873508546
612 (MBPT2)-R12/ A correlation energy [au]: -0.081428027475
613 MBPT2-R12/ A correlation energy [au]: -0.288301536021
614 MBPT2-R12/ A energy [au]: -128.784651266562
615
616
617 Singlet MBPT2-R12/A' pair energies:
618 i j mp2(ij) r12(ij) mp2-r12(ij)
619 ----- ----- ------------ ------------ ------------
620 1 1 -0.007607618 -0.003700764 -0.011308382
621 2 1 -0.008531603 -0.008457627 -0.016989230
622 2 2 -0.018168074 -0.007209996 -0.025378070
623 3 1 -0.008531603 -0.008457627 -0.016989230
624 3 2 -0.011353110 -0.004042553 -0.015395663
625 3 3 -0.018168074 -0.007209996 -0.025378070
626 4 1 -0.008531603 -0.008457627 -0.016989230
627 4 2 -0.011353110 -0.004042553 -0.015395663
628 4 3 -0.011353110 -0.004042553 -0.015395663
629 4 4 -0.018168074 -0.007209996 -0.025378070
630
631 Triplet MBPT2-R12/A' pair energies:
632 i j mp2(ij) r12(ij) mp2-r12(ij)
633 ----- ----- ------------ ------------ ------------
634 2 1 -0.005219294 -0.002000997 -0.007220291
635 3 1 -0.005219294 -0.002000997 -0.007220291
636 3 2 -0.023149882 -0.004570937 -0.027720820
637 4 1 -0.005219294 -0.002000997 -0.007220291
638 4 2 -0.023149882 -0.004570937 -0.027720820
639 4 3 -0.023149882 -0.004570937 -0.027720820
640
641 Singlet MP2 correlation energy [au]: -0.121765980140
642 Triplet MP2 correlation energy [au]: -0.085107528406
643 Singlet (MP2)-R12/A' correlation energy [au]: -0.062831292196
644 Triplet (MP2)-R12/A' correlation energy [au]: -0.019715802766
645 Singlet MP2-R12/A' correlation energy [au]: -0.184597272336
646 Triplet MP2-R12/A' correlation energy [au]: -0.104823331172
647
648 RHF energy [au]: -128.496349730541
649 MP2 correlation energy [au]: -0.206873508546
650 (MBPT2)-R12/A' correlation energy [au]: -0.082547094963
651 MBPT2-R12/A' correlation energy [au]: -0.289420603509
652 MBPT2-R12/A' energy [au]: -128.785770334049
653
654Value of the MolecularEnergy: -128.7857703340
655
656 MBPT2_R12:
657 GBC assumed: false
658 EBC assumed: false
659 ABS method variant: CABS+ (Valeev using the union of OBS and ABS for RI)
660 Standard Approximation: A'
661 Spin-adapted algorithm: true
662 How to Store Transformed Integrals: posix
663
664 Transformed Integrals file suffix: ./methods_mp2r12ap_nogebc.r12ints
665
666 Auxiliary Basis Set (ABS):
667 GaussianBasisSet:
668 nbasis = 299
669 nshell = 89
670 nprim = 89
671 name = "K32s15f"
672
673 Virtuals Basis Set (VBS):
674 GaussianBasisSet:
675 nbasis = 23
676 nshell = 8
677 nprim = 17
678 name = "aug-cc-pVDZ"
679
680 MBPT2:
681 Function Parameters:
682 value_accuracy = 4.203565e-08 (1.000000e-06) (computed)
683 gradient_accuracy = 0.000000e+00 (1.000000e-06)
684 hessian_accuracy = 0.000000e+00 (1.000000e-04)
685
686 Molecule:
687 Molecular formula: Ne
688 molecule<Molecule>: (
689 symmetry = d2h
690 unit = "angstrom"
691 { n atoms geometry }={
692 1 Ne [ 0.0000000000 0.0000000000 0.0000000000]
693 }
694 )
695 Atomic Masses:
696 19.99244
697
698 Electronic basis:
699 GaussianBasisSet:
700 nbasis = 23
701 nshell = 8
702 nprim = 17
703 name = "aug-cc-pVDZ"
704 Reference Wavefunction:
705 Function Parameters:
706 value_accuracy = 4.203565e-10 (1.000000e-08) (computed)
707 gradient_accuracy = 0.000000e+00 (1.000000e-06)
708 hessian_accuracy = 0.000000e+00 (1.000000e-04)
709
710 Molecule:
711 Molecular formula: Ne
712 molecule<Molecule>: (
713 symmetry = d2h
714 unit = "angstrom"
715 { n atoms geometry }={
716 1 Ne [ 0.0000000000 0.0000000000 0.0000000000]
717 }
718 )
719 Atomic Masses:
720 19.99244
721
722 Electronic basis:
723 GaussianBasisSet:
724 nbasis = 23
725 nshell = 8
726 nprim = 17
727 name = "aug-cc-pVDZ"
728 SCF Parameters:
729 maxiter = 40
730 density_reset_frequency = 10
731 level_shift = 0.000000
732
733 CLSCF Parameters:
734 charge = 0
735 ndocc = 5
736 docc = [ 2 0 0 0 0 1 1 1 ]
737
738
739 CPU Wall
740mpqc: 772.37 814.23
741 calc: 772.05 813.91
742 mp2-r12/a energy: 772.05 813.91
743 A intermediate: 42.32 46.55
744 MO ints retrieve: 0.00 0.00
745 coulomb: 13.83 14.77
746 MO ints retrieve: 0.00 0.00
747 tbint_tform_ijxy (mn|xy): 13.77 14.61
748 mp2-r12/a passes: 13.43 14.22
749 3. q.t.: 0.16 0.16
750 4. q.t.: 0.00 0.05
751 MO ints store: 0.02 0.01
752 ints+1qt+2qt: 13.23 13.97
753 exchange: 14.29 15.16
754 MO ints retrieve: 0.00 0.00
755 tbint_tform_ikjy (mx|ny): 14.22 15.00
756 mp2-r12/a passes: 14.21 14.99
757 4. q.t.: 0.01 0.01
758 MO ints store: 0.01 0.01
759 ints+1qt+2qt+3qt: 14.15 14.93
760 tbint_tform_ikjy (ia|jB_f): 14.01 16.41
761 mp2-r12/a passes: 13.96 16.36
762 4. q.t.: 0.01 0.01
763 MO ints store: 0.01 0.00
764 ints+1qt+2qt+3qt: 13.94 16.34
765 B(GBC1) intermediate: 312.17 328.24
766 MO ints retrieve: 0.00 0.01
767 coulomb: 13.87 14.75
768 MO ints retrieve: 0.00 0.00
769 tbint_tform_ijxy (mn|xy): 13.84 14.64
770 mp2-r12/a passes: 13.47 14.24
771 3. q.t.: 0.15 0.16
772 4. q.t.: 0.00 0.00
773 MO ints store: 0.00 0.00
774 ints+1qt+2qt: 13.30 14.06
775 exchange: 14.03 15.04
776 MO ints retrieve: 0.00 0.00
777 tbint_tform_ikjy (mx|ny): 14.02 14.93
778 mp2-r12/a passes: 14.01 14.92
779 4. q.t.: 0.00 0.00
780 MO ints store: 0.00 0.00
781 ints+1qt+2qt+3qt: 14.00 14.90
782 tbint_tform_ikjy (iMf|jA): 256.91 269.05
783 mp2-r12/a passes: 256.57 268.68
784 4. q.t.: 0.07 0.08
785 MO ints store: 0.01 0.00
786 ints+1qt+2qt+3qt: 256.48 268.58
787 tbint_tform_ikjy (iMf|ja): 13.23 14.03
788 mp2-r12/a passes: 13.21 14.01
789 4. q.t.: 0.00 0.00
790 MO ints store: 0.00 0.00
791 ints+1qt+2qt+3qt: 13.21 14.01
792 tbint_tform_ikjy (im|jA): 13.92 14.67
793 mp2-r12/a passes: 13.54 14.27
794 4. q.t.: 0.07 0.08
795 MO ints store: 0.00 0.00
796 ints+1qt+2qt+3qt: 13.46 14.17
797 B(GBC2) intermediate: 386.58 405.12
798 MO ints retrieve: 0.02 0.01
799 coulomb: 13.68 14.69
800 MO ints retrieve: 0.00 0.00
801 tbint_tform_ijxy (mn|xy): 13.67 14.59
802 mp2-r12/a passes: 13.30 14.22
803 3. q.t.: 0.15 0.20
804 4. q.t.: 0.00 0.00
805 MO ints store: 0.00 0.00
806 ints+1qt+2qt: 13.14 14.00
807 exchange: 14.14 15.08
808 MO ints retrieve: 0.00 0.00
809 tbint_tform_ikjy (mx|ny): 14.13 14.98
810 mp2-r12/a passes: 14.12 14.97
811 4. q.t.: 0.00 0.00
812 MO ints store: 0.00 0.00
813 ints+1qt+2qt+3qt: 14.11 14.95
814 tbint_tform_ikjy (im|jA): 13.92 14.85
815 mp2-r12/a passes: 13.55 14.43
816 4. q.t.: 0.09 0.08
817 MO ints store: 0.01 0.01
818 ints+1qt+2qt+3qt: 13.44 14.32
819 tbint_tform_ikjy (km|lfA): 76.29 79.67
820 mp2-r12/a passes: 75.90 79.22
821 4. q.t.: 0.07 0.08
822 MO ints store: 0.01 0.00
823 ints+1qt+2qt+3qt: 75.81 79.13
824 tbint_tform_ikjy (kp|lfq): 13.58 14.47
825 mp2-r12/a passes: 13.56 14.42
826 4. q.t.: 0.00 0.00
827 MO ints store: 0.00 0.00
828 ints+1qt+2qt+3qt: 13.56 14.41
829 tbint_tform_ikjy (lfm|kA): 254.23 265.25
830 mp2-r12/a passes: 253.88 264.87
831 4. q.t.: 0.07 0.07
832 MO ints store: 0.01 0.00
833 ints+1qt+2qt+3qt: 253.78 264.78
834 R intermediate: 0.00 0.01
835 MO ints retrieve: 0.00 0.00
836 mp2 t2 amplitudes: 0.01 0.02
837 MO ints retrieve: 0.00 0.00
838 mp2-r12/a pair energies: 0.01 0.01
839 mp2-r12/a' pair energies: 0.80 0.88
840 mp2-r12a intermeds: 15.59 16.71
841 intermediates: 0.08 0.09
842 MO ints contraction: 0.06 0.05
843 MO ints retrieve: 0.00 0.01
844 tbint_tform_ikjy (ik|jy): 14.56 15.40
845 mp2-r12/a passes: 14.20 14.98
846 4. q.t.: 0.15 0.16
847 MO ints store: 0.01 0.01
848 ints+1qt+2qt+3qt: 14.02 14.79
849 tbint_tform_ikjy (ip|jq): 0.92 1.07
850 mp2-r12/a passes: 0.92 1.06
851 4. q.t.: 0.00 0.00
852 MO ints store: 0.00 0.00
853 ints+1qt+2qt+3qt: 0.92 1.05
854 vector: 2.90 2.99
855 density: 0.01 0.01
856 evals: 0.03 0.02
857 extrap: 0.03 0.05
858 fock: 2.77 2.85
859 accum: 0.00 0.00
860 ao_gmat: 2.19 2.29
861 start thread: 2.19 2.29
862 stop thread: 0.00 0.00
863 init pmax: 0.00 0.00
864 local data: 0.01 0.01
865 setup: 0.26 0.25
866 sum: 0.00 0.00
867 symm: 0.29 0.26
868 input: 0.32 0.32
869
870 End Time: Tue Aug 2 14:26:02 2005
871
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