2
MPQC: Massively Parallel Quantum Chemistry
5
Machine: x86_64-unknown-linux-gnu
7
Start Time: Mon Sep 8 13:21:17 2003
9
Using ProcMessageGrp for message passing (number of nodes = 1).
10
Using PthreadThreadGrp for threading (number of threads = 4).
11
Using ProcMemoryGrp for distributed shared memory.
12
Total number of processors = 4
14
Using IntegralV3 by default for molecular integrals evaluation
16
Reading file /usr/local/mpqc/2.2.0-alpha/share/atominfo.kv.
18
IntCoorGen: generated 42 coordinates.
19
Forming optimization coordinates:
20
SymmMolecularCoor::form_variable_coordinates()
21
expected 30 coordinates
22
found 2 variable coordinates
23
found 0 constant coordinates
24
Reading file /usr/local/mpqc/2.2.0-alpha/share/basis/dz_LdunningR.kv.
25
Reading file /usr/local/mpqc/2.2.0-alpha/share/basis/dz_LdunningR.kv.
27
CLSCF::init: total charge = 0
29
Starting from core Hamiltonian guess
31
Using symmetric orthogonalization.
32
n(basis): 18 2 12 4 2 18 4 12
33
Maximum orthogonalization residual = 6.36664
34
Minimum orthogonalization residual = 0.00128615
35
docc = [ 6 1 3 1 0 5 1 4 ]
38
CLSCF::init: total charge = 0
40
Using symmetric orthogonalization.
41
n(basis): 18 2 12 4 2 18 4 12
42
Maximum orthogonalization residual = 6.36664
43
Minimum orthogonalization residual = 0.00128615
44
Using guess wavefunction as starting vector
46
SCF::compute: energy accuracy = 1.0000000e-06
48
integral intermediate storage = 5655072 bytes
49
integral cache = 14302880 bytes
50
nuclear repulsion energy = 204.0199729584
53
iter 1 energy = -228.7158840752 delta = 7.49502e-02
55
iter 2 energy = -230.5478111974 delta = 3.61353e-02
57
iter 3 energy = -230.6338492486 delta = 1.77080e-02
59
iter 4 energy = -230.6411301450 delta = 3.26141e-03
61
iter 5 energy = -230.6413185637 delta = 8.18927e-04
63
iter 6 energy = -230.6413247412 delta = 1.72128e-04
65
iter 7 energy = -230.6413248304 delta = 1.87867e-05
67
iter 8 energy = -230.6413248333 delta = 3.26655e-06
69
HOMO is 1 B1g = -0.340378
70
LUMO is 1 Au = 0.127869
72
total scf energy = -230.6413248333
74
docc = [ 6 1 3 1 0 5 1 4 ]
76
Reading file /usr/local/mpqc/2.2.0-alpha/share/basis/cc-pvdz.kv.
78
Molecular formula C6H6
81
matrixkit = <ReplSCMatrixKit>
82
filename = mbpt_mp2r12_c6h6_multipass
83
restart_file = mbpt_mp2r12_c6h6_multipass.ckpt
94
SCF::compute: energy accuracy = 1.0000000e-08
96
integral intermediate storage = 5655072 bytes
97
integral cache = 14302880 bytes
98
nuclear repulsion energy = 204.0199729584
101
iter 1 energy = -230.6413248334 delta = 8.78524e-02
103
iter 2 energy = -230.6413248334 delta = 6.90492e-08
105
iter 3 energy = -230.6413248334 delta = 1.78908e-08
107
HOMO is 1 B1g = -0.340379
108
LUMO is 2 B2u = 0.127868
110
total scf energy = -230.6413248334
112
Entered SBS A intermediates evaluator
114
Memory available per node: 36000000 Bytes
115
Static memory used per node: 5733408 Bytes
116
Total memory used per node: 34660128 Bytes
117
Memory required for one pass: 66479520 Bytes
118
Minimum memory required: 8626080 Bytes
120
npass rest nbasis nshell nfuncmax
124
Memory used for integral storage: 5691936 Bytes
125
Size of global distributed array: 26127360 Bytes
126
Will use POSIX I/O on node 0 to handle transformed integrals
128
Begin loop over shells (grt, 1.+2. q.t.)
129
working on shell pair ( 0 0), 0.3% complete
130
working on shell pair ( 14 11), 10.2% complete
131
working on shell pair ( 21 1), 20.1% complete
132
working on shell pair ( 25 23), 29.9% complete
133
working on shell pair ( 29 29), 39.8% complete
134
working on shell pair ( 33 19), 49.7% complete
135
working on shell pair ( 36 30), 59.5% complete
136
working on shell pair ( 39 32), 69.4% complete
137
working on shell pair ( 42 25), 79.3% complete
138
working on shell pair ( 45 9), 89.1% complete
139
working on shell pair ( 47 32), 99.0% complete
140
End of loop over shells
146
Begin loop over shells (grt, 1.+2. q.t.)
147
working on shell pair ( 0 0), 0.3% complete
148
working on shell pair ( 14 11), 10.2% complete
149
working on shell pair ( 21 1), 20.1% complete
150
working on shell pair ( 25 23), 29.9% complete
151
working on shell pair ( 29 29), 39.8% complete
152
working on shell pair ( 33 19), 49.7% complete
153
working on shell pair ( 36 30), 59.5% complete
154
working on shell pair ( 39 32), 69.4% complete
155
working on shell pair ( 42 25), 79.3% complete
156
working on shell pair ( 45 9), 89.1% complete
157
working on shell pair ( 47 32), 99.0% complete
158
End of loop over shells
164
Begin loop over shells (grt, 1.+2. q.t.)
165
working on shell pair ( 0 0), 0.3% complete
166
working on shell pair ( 14 11), 10.2% complete
167
working on shell pair ( 21 1), 20.1% complete
168
working on shell pair ( 25 23), 29.9% complete
169
working on shell pair ( 29 29), 39.8% complete
170
working on shell pair ( 33 19), 49.7% complete
171
working on shell pair ( 36 30), 59.5% complete
172
working on shell pair ( 39 32), 69.4% complete
173
working on shell pair ( 42 25), 79.3% complete
174
working on shell pair ( 45 9), 89.1% complete
175
working on shell pair ( 47 32), 99.0% complete
176
End of loop over shells
182
Entered ABS A intermediates evaluator
184
Memory available per node: 36000000 Bytes
185
Static memory used per node: 7003616 Bytes
186
Total memory used per node: 35244536 Bytes
187
Memory required for one pass: 44063576 Bytes
188
Minimum memory required: 8787416 Bytes
190
npass rest nbasis nshell nfuncmax nbasis(ABS) nshell(ABS) nfuncmax(ABS)
194
Using canonical orthogonalization.
195
n(basis): 24 6 18 9 6 24 9 18
196
Maximum orthogonalization residual = 5.93093
197
Minimum orthogonalization residual = 0.000354788
198
Memory used for integral storage: 6852992 Bytes
199
Size of global distributed array: 25740288 Bytes
200
Will use POSIX I/O on node 0 to handle transformed integrals
202
Begin loop over shells (grt, 1.+2. q.t.)
203
working on shell pair ( 0 0), 0.2% complete
204
working on shell pair ( 4 36), 10.1% complete
205
working on shell pair ( 9 24), 20.0% complete
206
working on shell pair ( 14 12), 29.9% complete
207
working on shell pair ( 19 0), 39.8% complete
208
working on shell pair ( 23 36), 49.7% complete
209
working on shell pair ( 28 24), 59.5% complete
210
working on shell pair ( 33 12), 69.4% complete
211
working on shell pair ( 38 0), 79.3% complete
212
working on shell pair ( 42 36), 89.2% complete
213
working on shell pair ( 47 24), 99.1% complete
214
End of loop over shells
218
Begin loop over shells (grt, 1.+2. q.t.)
219
working on shell pair ( 0 0), 0.2% complete
220
working on shell pair ( 4 36), 10.1% complete
221
working on shell pair ( 9 24), 20.0% complete
222
working on shell pair ( 14 12), 29.9% complete
223
working on shell pair ( 19 0), 39.8% complete
224
working on shell pair ( 23 36), 49.7% complete
225
working on shell pair ( 28 24), 59.5% complete
226
working on shell pair ( 33 12), 69.4% complete
227
working on shell pair ( 38 0), 79.3% complete
228
working on shell pair ( 42 36), 89.2% complete
229
working on shell pair ( 47 24), 99.1% complete
230
End of loop over shells
234
Basis Set completeness diagnostics:
235
-Tr(V)/Tr(B) for alpha-alpha pairs: 0.024073
236
-Tr(V)/Tr(B) for alpha-beta pairs: 0.047148
238
Alpha-alpha MBPT2-R12/A pair energies:
239
i j mp2(ij) r12(ij) mp2-r12(ij)
240
----- ----- ------------ ------------ ------------
241
2 1 -0.000000023 -0.000024721 -0.000024745
242
3 1 -0.000000023 -0.000024721 -0.000024745
243
3 2 -0.000000064 -0.000045773 -0.000045836
244
4 1 -0.000000052 -0.000047087 -0.000047139
245
4 2 -0.000000039 -0.000033811 -0.000033850
246
4 3 -0.000000052 -0.000044540 -0.000044592
247
5 1 -0.000000052 -0.000047087 -0.000047139
248
5 2 -0.000000052 -0.000044540 -0.000044592
249
5 3 -0.000000039 -0.000033811 -0.000033850
250
5 4 -0.000000061 -0.000049344 -0.000049405
251
6 1 -0.000000058 -0.000054837 -0.000054896
252
6 2 -0.000000047 -0.000045019 -0.000045066
253
6 3 -0.000000047 -0.000045019 -0.000045066
254
6 4 -0.000000022 -0.000020442 -0.000020464
255
6 5 -0.000000022 -0.000020442 -0.000020464
256
7 1 -0.000005356 -0.000912119 -0.000917475
257
7 2 -0.000005560 -0.000974425 -0.000979985
258
7 3 -0.000005560 -0.000974425 -0.000979985
259
7 4 -0.000005439 -0.000953730 -0.000959169
260
7 5 -0.000005439 -0.000953730 -0.000959169
261
7 6 -0.000005289 -0.000944856 -0.000950145
262
8 1 -0.000007999 -0.000909288 -0.000917287
263
8 2 -0.000008628 -0.000534978 -0.000543607
264
8 3 -0.000006952 -0.001314120 -0.001321072
265
8 4 -0.000007840 -0.001358886 -0.001366725
266
8 5 -0.000007130 -0.000549570 -0.000556701
267
8 6 -0.000007121 -0.000943064 -0.000950185
268
8 7 -0.000093784 -0.000334317 -0.000428101
269
9 1 -0.000007999 -0.000909288 -0.000917287
270
9 2 -0.000006952 -0.001314120 -0.001321072
271
9 3 -0.000008628 -0.000534978 -0.000543607
272
9 4 -0.000007130 -0.000549570 -0.000556701
273
9 5 -0.000007840 -0.001358886 -0.001366725
274
9 6 -0.000007121 -0.000943064 -0.000950185
275
9 7 -0.000093784 -0.000334317 -0.000428101
276
9 8 -0.000239560 -0.000461444 -0.000701005
277
10 1 -0.000017462 -0.000702487 -0.000719949
278
10 2 -0.000013145 -0.000895841 -0.000908986
279
10 3 -0.000019885 -0.000530312 -0.000550197
280
10 4 -0.000020949 -0.000550153 -0.000571102
281
10 5 -0.000010087 -0.000892899 -0.000902986
282
10 6 -0.000015182 -0.000741040 -0.000756222
283
10 7 -0.000272788 -0.000454965 -0.000727753
284
10 8 -0.000291574 -0.000410019 -0.000701593
285
10 9 -0.000258909 -0.000379215 -0.000638124
286
11 1 -0.000017462 -0.000702487 -0.000719949
287
11 2 -0.000019885 -0.000530312 -0.000550197
288
11 3 -0.000013145 -0.000895841 -0.000908986
289
11 4 -0.000010087 -0.000892899 -0.000902986
290
11 5 -0.000020949 -0.000550153 -0.000571102
291
11 6 -0.000015182 -0.000741040 -0.000756222
292
11 7 -0.000272788 -0.000454965 -0.000727753
293
11 8 -0.000258909 -0.000379215 -0.000638124
294
11 9 -0.000291574 -0.000410019 -0.000701593
295
11 10 -0.000800828 -0.000996164 -0.001796992
296
12 1 -0.000023938 -0.000275430 -0.000299368
297
12 2 -0.000023296 -0.000285200 -0.000308496
298
12 3 -0.000023296 -0.000285200 -0.000308496
299
12 4 -0.000020788 -0.000291312 -0.000312100
300
12 5 -0.000020788 -0.000291312 -0.000312100
301
12 6 -0.000018956 -0.000292026 -0.000310982
302
12 7 -0.000345454 -0.000337192 -0.000682647
303
12 8 -0.000582049 -0.001019332 -0.001601381
304
12 9 -0.000582049 -0.001019332 -0.001601381
305
12 10 -0.000692343 -0.001143168 -0.001835511
306
12 11 -0.000692343 -0.001143168 -0.001835511
307
13 1 -0.000014502 -0.000443674 -0.000458177
308
13 2 -0.000013603 -0.000446594 -0.000460197
309
13 3 -0.000013603 -0.000446594 -0.000460197
310
13 4 -0.000011709 -0.000447896 -0.000459606
311
13 5 -0.000011709 -0.000447896 -0.000459606
312
13 6 -0.000010505 -0.000440263 -0.000450768
313
13 7 -0.000196888 -0.000438031 -0.000634918
314
13 8 -0.000258454 -0.000607430 -0.000865883
315
13 9 -0.000258454 -0.000607430 -0.000865883
316
13 10 -0.000432449 -0.000844821 -0.001277270
317
13 11 -0.000432449 -0.000844821 -0.001277270
318
13 12 -0.000336971 -0.000227533 -0.000564504
319
14 1 -0.000041880 -0.000564163 -0.000606043
320
14 2 -0.000040789 -0.000570135 -0.000610924
321
14 3 -0.000040789 -0.000570135 -0.000610924
322
14 4 -0.000040195 -0.000599089 -0.000639283
323
14 5 -0.000040195 -0.000599089 -0.000639283
324
14 6 -0.000040604 -0.000618680 -0.000659284
325
14 7 -0.000620124 -0.000677921 -0.001298045
326
14 8 -0.000658137 -0.000515817 -0.001173954
327
14 9 -0.000658137 -0.000515817 -0.001173954
328
14 10 -0.000658770 -0.000729397 -0.001388167
329
14 11 -0.000658770 -0.000729397 -0.001388167
330
14 12 -0.001282979 -0.002351101 -0.003634080
331
14 13 -0.001342331 -0.002140362 -0.003482692
332
15 1 -0.000028661 -0.000363540 -0.000392201
333
15 2 -0.000038580 -0.000506540 -0.000545119
334
15 3 -0.000016870 -0.000216172 -0.000233041
335
15 4 -0.000015504 -0.000225532 -0.000241036
336
15 5 -0.000036516 -0.000529874 -0.000566389
337
15 6 -0.000025178 -0.000378932 -0.000404110
338
15 7 -0.000308944 -0.000763518 -0.001072462
339
15 8 -0.000428828 -0.001026248 -0.001455077
340
15 9 -0.000692378 -0.000683136 -0.001375514
341
15 10 -0.000795914 -0.000938791 -0.001734705
342
15 11 -0.000851211 -0.001676514 -0.002527725
343
15 12 -0.000319878 -0.000565332 -0.000885210
344
15 13 -0.000482437 -0.000311821 -0.000794258
345
15 14 -0.001440571 -0.002672905 -0.004113476
346
16 1 -0.000028661 -0.000363540 -0.000392201
347
16 2 -0.000016870 -0.000216172 -0.000233041
348
16 3 -0.000038580 -0.000506540 -0.000545119
349
16 4 -0.000036516 -0.000529874 -0.000566389
350
16 5 -0.000015504 -0.000225532 -0.000241036
351
16 6 -0.000025178 -0.000378932 -0.000404110
352
16 7 -0.000308944 -0.000763518 -0.001072462
353
16 8 -0.000692378 -0.000683136 -0.001375514
354
16 9 -0.000428828 -0.001026248 -0.001455077
355
16 10 -0.000851211 -0.001676514 -0.002527725
356
16 11 -0.000795914 -0.000938791 -0.001734705
357
16 12 -0.000319878 -0.000565332 -0.000885210
358
16 13 -0.000482437 -0.000311821 -0.000794258
359
16 14 -0.001440571 -0.002672905 -0.004113476
360
16 15 -0.000497166 -0.000913420 -0.001410585
361
17 1 -0.000036678 -0.000305453 -0.000342131
362
17 2 -0.000030952 -0.000320699 -0.000351651
363
17 3 -0.000030952 -0.000320699 -0.000351651
364
17 4 -0.000020991 -0.000298060 -0.000319051
365
17 5 -0.000020991 -0.000298060 -0.000319051
366
17 6 -0.000016081 -0.000282976 -0.000299056
367
17 7 -0.000770295 -0.001626497 -0.002396793
368
17 8 -0.000982226 -0.001647111 -0.002629337
369
17 9 -0.000982226 -0.001647111 -0.002629337
370
17 10 -0.001630598 -0.001795891 -0.003426488
371
17 11 -0.001630598 -0.001795891 -0.003426488
372
17 12 -0.001432661 -0.002764303 -0.004196964
373
17 13 -0.001185709 -0.001485540 -0.002671249
374
17 14 -0.003384037 -0.002782221 -0.006166258
375
17 15 -0.001588991 -0.002977177 -0.004566169
376
17 16 -0.001588991 -0.002977177 -0.004566169
377
18 1 -0.000034328 -0.000418926 -0.000453254
378
18 2 -0.000034664 -0.000470294 -0.000504958
379
18 3 -0.000032722 -0.000387404 -0.000420126
380
18 4 -0.000029752 -0.000398144 -0.000427897
381
18 5 -0.000035690 -0.000497496 -0.000533186
382
18 6 -0.000032387 -0.000458144 -0.000490532
383
18 7 -0.000406244 -0.000662589 -0.001068833
384
18 8 -0.000494688 -0.000802264 -0.001296952
385
18 9 -0.000601500 -0.000703354 -0.001304854
386
18 10 -0.000711641 -0.001268707 -0.001980347
387
18 11 -0.000640421 -0.000930331 -0.001570752
388
18 12 -0.000851324 -0.001262819 -0.002114143
389
18 13 -0.000707060 -0.000819707 -0.001526767
390
18 14 -0.000912759 -0.001864268 -0.002777027
391
18 15 -0.001040187 -0.001549912 -0.002590099
392
18 16 -0.000691306 -0.001041851 -0.001733157
393
18 17 -0.002192105 -0.002624079 -0.004816184
394
19 1 -0.000034328 -0.000418926 -0.000453254
395
19 2 -0.000032722 -0.000387404 -0.000420126
396
19 3 -0.000034664 -0.000470294 -0.000504958
397
19 4 -0.000035690 -0.000497496 -0.000533186
398
19 5 -0.000029752 -0.000398144 -0.000427897
399
19 6 -0.000032387 -0.000458144 -0.000490532
400
19 7 -0.000406244 -0.000662589 -0.001068833
401
19 8 -0.000601500 -0.000703354 -0.001304854
402
19 9 -0.000494688 -0.000802264 -0.001296952
403
19 10 -0.000640421 -0.000930331 -0.001570752
404
19 11 -0.000711641 -0.001268707 -0.001980347
405
19 12 -0.000851324 -0.001262819 -0.002114143
406
19 13 -0.000707060 -0.000819707 -0.001526767
407
19 14 -0.000912759 -0.001864268 -0.002777027
408
19 15 -0.000691306 -0.001041851 -0.001733157
409
19 16 -0.001040187 -0.001549912 -0.002590099
410
19 17 -0.002192105 -0.002624079 -0.004816184
411
19 18 -0.001395329 -0.002745076 -0.004140405
412
20 1 -0.000039960 -0.000166297 -0.000206258
413
20 2 -0.000016577 -0.000111410 -0.000127987
414
20 3 -0.000054897 -0.000214226 -0.000269122
415
20 4 -0.000035032 -0.000214370 -0.000249402
416
20 5 -0.000016287 -0.000115430 -0.000131717
417
20 6 -0.000020869 -0.000157040 -0.000177909
418
20 7 -0.000778036 -0.001257431 -0.002035467
419
20 8 -0.001659661 -0.001107405 -0.002767066
420
20 9 -0.000797310 -0.001329595 -0.002126904
421
20 10 -0.002158147 -0.001947393 -0.004105540
422
20 11 -0.001814554 -0.001379075 -0.003193629
423
20 12 -0.001817853 -0.002396887 -0.004214739
424
20 13 -0.001663284 -0.001503030 -0.003166313
425
20 14 -0.004073198 -0.002881074 -0.006954273
426
20 15 -0.001510103 -0.001945913 -0.003456016
427
20 16 -0.003563735 -0.003414307 -0.006978042
428
20 17 -0.000412722 -0.001848139 -0.002260861
429
20 18 -0.002783205 -0.003078560 -0.005861766
430
20 19 -0.004065504 -0.002258812 -0.006324316
431
21 1 -0.000039960 -0.000166297 -0.000206258
432
21 2 -0.000054897 -0.000214226 -0.000269122
433
21 3 -0.000016577 -0.000111410 -0.000127987
434
21 4 -0.000016287 -0.000115430 -0.000131717
435
21 5 -0.000035032 -0.000214370 -0.000249402
436
21 6 -0.000020869 -0.000157040 -0.000177909
437
21 7 -0.000778036 -0.001257431 -0.002035467
438
21 8 -0.000797310 -0.001329595 -0.002126904
439
21 9 -0.001659661 -0.001107405 -0.002767066
440
21 10 -0.001814554 -0.001379075 -0.003193629
441
21 11 -0.002158147 -0.001947393 -0.004105540
442
21 12 -0.001817853 -0.002396887 -0.004214739
443
21 13 -0.001663284 -0.001503030 -0.003166313
444
21 14 -0.004073198 -0.002881074 -0.006954273
445
21 15 -0.003563735 -0.003414307 -0.006978042
446
21 16 -0.001510103 -0.001945913 -0.003456016
447
21 17 -0.000412722 -0.001848139 -0.002260861
448
21 18 -0.004065504 -0.002258812 -0.006324316
449
21 19 -0.002783205 -0.003078560 -0.005861766
450
21 20 -0.006764034 -0.002625399 -0.009389433
452
Alpha-beta MBPT2-R12/A pair energies:
453
i j mp2(ij) r12(ij) mp2-r12(ij)
454
----- ----- ------------ ------------ ------------
455
1 1 -0.001886732 -0.026095886 -0.027982619
456
1 2 -0.001880173 -0.022734369 -0.024614542
457
1 3 -0.001880173 -0.022734369 -0.024614542
458
1 4 -0.001869075 -0.021411378 -0.023280453
459
1 5 -0.001869075 -0.021411378 -0.023280453
460
1 6 -0.001863750 -0.021017631 -0.022881381
461
1 7 -0.000125993 -0.001868175 -0.001994168
462
1 8 -0.000122251 -0.001753542 -0.001875794
463
1 9 -0.000122251 -0.001753542 -0.001875794
464
1 10 -0.000078190 -0.001176531 -0.001254721
465
1 11 -0.000078190 -0.001176531 -0.001254721
466
1 12 -0.000009031 -0.000243552 -0.000252583
467
1 13 -0.000051543 -0.000740896 -0.000792440
468
1 14 -0.000013739 -0.000509892 -0.000523630
469
1 15 -0.000011359 -0.000328747 -0.000340107
470
1 16 -0.000011359 -0.000328747 -0.000340107
471
1 17 -0.000010338 -0.000226670 -0.000237008
472
1 18 -0.000011175 -0.000382368 -0.000393543
473
1 19 -0.000011175 -0.000382368 -0.000393543
474
1 20 -0.000011576 -0.000124738 -0.000136314
475
1 21 -0.000011576 -0.000124738 -0.000136314
476
2 1 -0.001880173 -0.022734369 -0.024614542
477
2 2 -0.002822340 -0.036316311 -0.039138651
478
2 3 -0.000934022 -0.010729843 -0.011663865
479
2 4 -0.000941441 -0.011341048 -0.012282488
480
2 5 -0.002804992 -0.032330570 -0.035135562
481
2 6 -0.001870890 -0.021409061 -0.023279951
482
2 7 -0.000124424 -0.001800095 -0.001924519
483
2 8 -0.000061471 -0.000885464 -0.000946935
484
2 9 -0.000183130 -0.002747268 -0.002930399
485
2 10 -0.000113970 -0.001622841 -0.001736811
486
2 11 -0.000043798 -0.000769391 -0.000813189
487
2 12 -0.000008898 -0.000240185 -0.000249083
488
2 13 -0.000052256 -0.000756910 -0.000809166
489
2 14 -0.000013529 -0.000493616 -0.000507145
490
2 15 -0.000016045 -0.000476468 -0.000492513
491
2 16 -0.000006775 -0.000186085 -0.000192861
492
2 17 -0.000009341 -0.000220331 -0.000229672
493
2 18 -0.000011413 -0.000421153 -0.000432566
494
2 19 -0.000010581 -0.000319409 -0.000329990
495
2 20 -0.000005535 -0.000076847 -0.000082383
496
2 21 -0.000016268 -0.000169212 -0.000185480
497
3 1 -0.001880173 -0.022734369 -0.024614542
498
3 2 -0.000934022 -0.010729843 -0.011663865
499
3 3 -0.002822340 -0.036316311 -0.039138651
500
3 4 -0.002804992 -0.032330570 -0.035135562
501
3 5 -0.000941441 -0.011341048 -0.012282488
502
3 6 -0.001870890 -0.021409061 -0.023279951
503
3 7 -0.000124424 -0.001800095 -0.001924519
504
3 8 -0.000183130 -0.002747268 -0.002930399
505
3 9 -0.000061471 -0.000885464 -0.000946935
506
3 10 -0.000043798 -0.000769391 -0.000813189
507
3 11 -0.000113970 -0.001622841 -0.001736811
508
3 12 -0.000008898 -0.000240185 -0.000249083
509
3 13 -0.000052256 -0.000756910 -0.000809166
510
3 14 -0.000013529 -0.000493616 -0.000507145
511
3 15 -0.000006775 -0.000186085 -0.000192861
512
3 16 -0.000016045 -0.000476468 -0.000492513
513
3 17 -0.000009341 -0.000220331 -0.000229672
514
3 18 -0.000010581 -0.000319409 -0.000329990
515
3 19 -0.000011413 -0.000421153 -0.000432566
516
3 20 -0.000016268 -0.000169212 -0.000185480
517
3 21 -0.000005535 -0.000076847 -0.000082383
518
4 1 -0.001869075 -0.021411378 -0.023280453
519
4 2 -0.000941441 -0.011341048 -0.012282488
520
4 3 -0.002804992 -0.032330570 -0.035135562
521
4 4 -0.002827980 -0.036084404 -0.038912384
522
4 5 -0.000935932 -0.010712931 -0.011648863
523
4 6 -0.001885745 -0.022620300 -0.024506045
524
4 7 -0.000122105 -0.001720492 -0.001842597
525
4 8 -0.000179261 -0.002525584 -0.002704845
526
4 9 -0.000063229 -0.000966136 -0.001029366
527
4 10 -0.000044680 -0.000738179 -0.000782859
528
4 11 -0.000117742 -0.001855616 -0.001973359
529
4 12 -0.000008667 -0.000238024 -0.000246692
530
4 13 -0.000053469 -0.000811257 -0.000864725
531
4 14 -0.000013269 -0.000458005 -0.000471274
532
4 15 -0.000006739 -0.000191229 -0.000197968
533
4 16 -0.000016608 -0.000451815 -0.000468424
534
4 17 -0.000007915 -0.000202524 -0.000210439
535
4 18 -0.000010309 -0.000334971 -0.000345280
536
4 19 -0.000011328 -0.000379072 -0.000390400
537
4 20 -0.000013040 -0.000168362 -0.000181403
538
4 21 -0.000005803 -0.000076509 -0.000082312
539
5 1 -0.001869075 -0.021411378 -0.023280453
540
5 2 -0.002804992 -0.032330570 -0.035135562
541
5 3 -0.000941441 -0.011341048 -0.012282488
542
5 4 -0.000935932 -0.010712931 -0.011648863
543
5 5 -0.002827980 -0.036084404 -0.038912384
544
5 6 -0.001885745 -0.022620300 -0.024506045
545
5 7 -0.000122105 -0.001720492 -0.001842597
546
5 8 -0.000063229 -0.000966136 -0.001029366
547
5 9 -0.000179261 -0.002525584 -0.002704845
548
5 10 -0.000117742 -0.001855616 -0.001973359
549
5 11 -0.000044680 -0.000738179 -0.000782859
550
5 12 -0.000008667 -0.000238024 -0.000246692
551
5 13 -0.000053469 -0.000811257 -0.000864725
552
5 14 -0.000013269 -0.000458005 -0.000471274
553
5 15 -0.000016608 -0.000451815 -0.000468424
554
5 16 -0.000006739 -0.000191229 -0.000197968
555
5 17 -0.000007915 -0.000202524 -0.000210439
556
5 18 -0.000011328 -0.000379072 -0.000390400
557
5 19 -0.000010309 -0.000334971 -0.000345280
558
5 20 -0.000005803 -0.000076509 -0.000082312
559
5 21 -0.000013040 -0.000168362 -0.000181403
560
6 1 -0.001863750 -0.021017631 -0.022881381
561
6 2 -0.001870890 -0.021409061 -0.023279951
562
6 3 -0.001870890 -0.021409061 -0.023279951
563
6 4 -0.001885745 -0.022620300 -0.024506045
564
6 5 -0.001885745 -0.022620300 -0.024506045
565
6 6 -0.001894049 -0.025342442 -0.027236491
566
6 7 -0.000120510 -0.001676355 -0.001796865
567
6 8 -0.000121110 -0.001718257 -0.001839367
568
6 9 -0.000121110 -0.001718257 -0.001839367
569
6 10 -0.000081913 -0.001277840 -0.001359753
570
6 11 -0.000081913 -0.001277840 -0.001359753
571
6 12 -0.000008532 -0.000235330 -0.000243862
572
6 13 -0.000054222 -0.000937957 -0.000992178
573
6 14 -0.000013238 -0.000440361 -0.000453599
574
6 15 -0.000011897 -0.000316216 -0.000328113
575
6 16 -0.000011897 -0.000316216 -0.000328113
576
6 17 -0.000007240 -0.000191246 -0.000198486
577
6 18 -0.000010768 -0.000337981 -0.000348749
578
6 19 -0.000010768 -0.000337981 -0.000348749
579
6 20 -0.000008827 -0.000119673 -0.000128500
580
6 21 -0.000008827 -0.000119673 -0.000128500
581
7 1 -0.000125993 -0.001868175 -0.001994168
582
7 2 -0.000124424 -0.001800095 -0.001924519
583
7 3 -0.000124424 -0.001800095 -0.001924519
584
7 4 -0.000122105 -0.001720492 -0.001842597
585
7 5 -0.000122105 -0.001720492 -0.001842597
586
7 6 -0.000120510 -0.001676355 -0.001796865
587
7 7 -0.001564394 -0.004570984 -0.006135378
588
7 8 -0.001239412 -0.002767878 -0.004007290
589
7 9 -0.001239412 -0.002767878 -0.004007290
590
7 10 -0.000832759 -0.001817390 -0.002650149
591
7 11 -0.000832759 -0.001817390 -0.002650149
592
7 12 -0.000610677 -0.002701518 -0.003312195
593
7 13 -0.000420851 -0.000684479 -0.001105330
594
7 14 -0.000960872 -0.002576153 -0.003537025
595
7 15 -0.000788622 -0.002128040 -0.002916663
596
7 16 -0.000788622 -0.002128040 -0.002916663
597
7 17 -0.001203711 -0.002413732 -0.003617443
598
7 18 -0.000780331 -0.001845591 -0.002625921
599
7 19 -0.000780331 -0.001845591 -0.002625921
600
7 20 -0.001154209 -0.001733005 -0.002887214
601
7 21 -0.001154209 -0.001733005 -0.002887214
602
8 1 -0.000122251 -0.001753542 -0.001875794
603
8 2 -0.000061471 -0.000885464 -0.000946935
604
8 3 -0.000183130 -0.002747268 -0.002930399
605
8 4 -0.000179261 -0.002525584 -0.002704845
606
8 5 -0.000063229 -0.000966136 -0.001029366
607
8 6 -0.000121110 -0.001718257 -0.001839367
608
8 7 -0.001239412 -0.002767878 -0.004007290
609
8 8 -0.002170558 -0.003917577 -0.006088135
610
8 9 -0.000560117 -0.001305783 -0.001865900
611
8 10 -0.001181274 -0.002690246 -0.003871520
612
8 11 -0.001150737 -0.001680936 -0.002831673
613
8 12 -0.000767247 -0.001659731 -0.002426978
614
8 13 -0.000870852 -0.001284681 -0.002155533
615
8 14 -0.001278531 -0.002925335 -0.004203866
616
8 15 -0.000517105 -0.001162019 -0.001679124
617
8 16 -0.001297512 -0.002558358 -0.003855870
618
8 17 -0.001243547 -0.001957204 -0.003200751
619
8 18 -0.001022208 -0.001880829 -0.002903037
620
8 19 -0.001041104 -0.002238227 -0.003279330
621
8 20 -0.002212055 -0.002258724 -0.004470779
622
8 21 -0.000757730 -0.001064764 -0.001822494
623
9 1 -0.000122251 -0.001753542 -0.001875794
624
9 2 -0.000183130 -0.002747268 -0.002930399
625
9 3 -0.000061471 -0.000885464 -0.000946935
626
9 4 -0.000063229 -0.000966136 -0.001029366
627
9 5 -0.000179261 -0.002525584 -0.002704845
628
9 6 -0.000121110 -0.001718257 -0.001839367
629
9 7 -0.001239412 -0.002767878 -0.004007290
630
9 8 -0.000560117 -0.001305783 -0.001865900
631
9 9 -0.002170558 -0.003917577 -0.006088135
632
9 10 -0.001150737 -0.001680936 -0.002831673
633
9 11 -0.001181274 -0.002690246 -0.003871520
634
9 12 -0.000767247 -0.001659731 -0.002426978
635
9 13 -0.000870852 -0.001284681 -0.002155533
636
9 14 -0.001278531 -0.002925335 -0.004203866
637
9 15 -0.001297512 -0.002558358 -0.003855870
638
9 16 -0.000517105 -0.001162019 -0.001679124
639
9 17 -0.001243547 -0.001957204 -0.003200751
640
9 18 -0.001041104 -0.002238227 -0.003279330
641
9 19 -0.001022208 -0.001880829 -0.002903037
642
9 20 -0.000757730 -0.001064764 -0.001822494
643
9 21 -0.002212055 -0.002258724 -0.004470779
644
10 1 -0.000078190 -0.001176531 -0.001254721
645
10 2 -0.000113970 -0.001622841 -0.001736811
646
10 3 -0.000043798 -0.000769391 -0.000813189
647
10 4 -0.000044680 -0.000738179 -0.000782859
648
10 5 -0.000117742 -0.001855616 -0.001973359
649
10 6 -0.000081913 -0.001277840 -0.001359753
650
10 7 -0.000832759 -0.001817390 -0.002650149
651
10 8 -0.001181274 -0.002690246 -0.003871520
652
10 9 -0.001150737 -0.001680936 -0.002831673
653
10 10 -0.002553072 -0.003590403 -0.006143475
654
10 11 -0.000829860 -0.001375141 -0.002205001
655
10 12 -0.001117362 -0.001883311 -0.003000673
656
10 13 -0.001585329 -0.001995712 -0.003581041
657
10 14 -0.001775035 -0.003210694 -0.004985729
658
10 15 -0.001441470 -0.002108879 -0.003550350
659
10 16 -0.000877801 -0.001641326 -0.002519127
660
10 17 -0.001395208 -0.001481760 -0.002876968
661
10 18 -0.001213517 -0.001762170 -0.002975687
662
10 19 -0.001720960 -0.002925532 -0.004646491
663
10 20 -0.001621727 -0.001525137 -0.003146864
664
10 21 -0.001665225 -0.001277409 -0.002942635
665
11 1 -0.000078190 -0.001176531 -0.001254721
666
11 2 -0.000043798 -0.000769391 -0.000813189
667
11 3 -0.000113970 -0.001622841 -0.001736811
668
11 4 -0.000117742 -0.001855616 -0.001973359
669
11 5 -0.000044680 -0.000738179 -0.000782859
670
11 6 -0.000081913 -0.001277840 -0.001359753
671
11 7 -0.000832759 -0.001817390 -0.002650149
672
11 8 -0.001150737 -0.001680936 -0.002831673
673
11 9 -0.001181274 -0.002690246 -0.003871520
674
11 10 -0.000829860 -0.001375141 -0.002205001
675
11 11 -0.002553072 -0.003590403 -0.006143475
676
11 12 -0.001117362 -0.001883311 -0.003000673
677
11 13 -0.001585329 -0.001995712 -0.003581041
678
11 14 -0.001775035 -0.003210694 -0.004985729
679
11 15 -0.000877801 -0.001641326 -0.002519127
680
11 16 -0.001441470 -0.002108879 -0.003550350
681
11 17 -0.001395208 -0.001481760 -0.002876968
682
11 18 -0.001720960 -0.002925532 -0.004646491
683
11 19 -0.001213517 -0.001762170 -0.002975687
684
11 20 -0.001665225 -0.001277409 -0.002942635
685
11 21 -0.001621727 -0.001525137 -0.003146864
686
12 1 -0.000009031 -0.000243552 -0.000252583
687
12 2 -0.000008898 -0.000240185 -0.000249083
688
12 3 -0.000008898 -0.000240185 -0.000249083
689
12 4 -0.000008667 -0.000238024 -0.000246692
690
12 5 -0.000008667 -0.000238024 -0.000246692
691
12 6 -0.000008532 -0.000235330 -0.000243862
692
12 7 -0.000610677 -0.002701518 -0.003312195
693
12 8 -0.000767247 -0.001659731 -0.002426978
694
12 9 -0.000767247 -0.001659731 -0.002426978
695
12 10 -0.001117362 -0.001883311 -0.003000673
696
12 11 -0.001117362 -0.001883311 -0.003000673
697
12 12 -0.002174090 -0.003287134 -0.005461225
698
12 13 -0.001945058 -0.002583456 -0.004528515
699
12 14 -0.000892231 -0.001528352 -0.002420583
700
12 15 -0.002158151 -0.002756301 -0.004914452
701
12 16 -0.002158151 -0.002756301 -0.004914452
702
12 17 -0.000924389 -0.001642920 -0.002567309
703
12 18 -0.001800774 -0.002179840 -0.003980614
704
12 19 -0.001800774 -0.002179840 -0.003980614
705
12 20 -0.001156120 -0.001286203 -0.002442323
706
12 21 -0.001156120 -0.001286203 -0.002442323
707
13 1 -0.000051543 -0.000740896 -0.000792440
708
13 2 -0.000052256 -0.000756910 -0.000809166
709
13 3 -0.000052256 -0.000756910 -0.000809166
710
13 4 -0.000053469 -0.000811257 -0.000864725
711
13 5 -0.000053469 -0.000811257 -0.000864725
712
13 6 -0.000054222 -0.000937957 -0.000992178
713
13 7 -0.000420851 -0.000684479 -0.001105330
714
13 8 -0.000870852 -0.001284681 -0.002155533
715
13 9 -0.000870852 -0.001284681 -0.002155533
716
13 10 -0.001585329 -0.001995712 -0.003581041
717
13 11 -0.001585329 -0.001995712 -0.003581041
718
13 12 -0.001945058 -0.002583456 -0.004528515
719
13 13 -0.003108858 -0.003342037 -0.006450895
720
13 14 -0.000887009 -0.001146224 -0.002033233
721
13 15 -0.001971824 -0.002260789 -0.004232613
722
13 16 -0.001971824 -0.002260789 -0.004232613
723
13 17 -0.000897540 -0.000995178 -0.001892718
724
13 18 -0.002119406 -0.002162544 -0.004281950
725
13 19 -0.002119406 -0.002162544 -0.004281950
726
13 20 -0.001294886 -0.001015933 -0.002310819
727
13 21 -0.001294886 -0.001015933 -0.002310819
728
14 1 -0.000013739 -0.000509892 -0.000523630
729
14 2 -0.000013529 -0.000493616 -0.000507145
730
14 3 -0.000013529 -0.000493616 -0.000507145
731
14 4 -0.000013269 -0.000458005 -0.000471274
732
14 5 -0.000013269 -0.000458005 -0.000471274
733
14 6 -0.000013238 -0.000440361 -0.000453599
734
14 7 -0.000960872 -0.002576153 -0.003537025
735
14 8 -0.001278531 -0.002925335 -0.004203866
736
14 9 -0.001278531 -0.002925335 -0.004203866
737
14 10 -0.001775035 -0.003210694 -0.004985729
738
14 11 -0.001775035 -0.003210694 -0.004985729
739
14 12 -0.000892231 -0.001528352 -0.002420583
740
14 13 -0.000887009 -0.001146224 -0.002033233
741
14 14 -0.003750932 -0.005458269 -0.009209202
742
14 15 -0.001074363 -0.001721814 -0.002796177
743
14 16 -0.001074363 -0.001721814 -0.002796177
744
14 17 -0.002078127 -0.001730593 -0.003808721
745
14 18 -0.002005862 -0.002738056 -0.004743918
746
14 19 -0.002005862 -0.002738056 -0.004743918
747
14 20 -0.002396457 -0.001610906 -0.004007363
748
14 21 -0.002396457 -0.001610906 -0.004007363
749
15 1 -0.000011359 -0.000328747 -0.000340107
750
15 2 -0.000016045 -0.000476468 -0.000492513
751
15 3 -0.000006775 -0.000186085 -0.000192861
752
15 4 -0.000006739 -0.000191229 -0.000197968
753
15 5 -0.000016608 -0.000451815 -0.000468424
754
15 6 -0.000011897 -0.000316216 -0.000328113
755
15 7 -0.000788622 -0.002128040 -0.002916663
756
15 8 -0.000517105 -0.001162019 -0.001679124
757
15 9 -0.001297512 -0.002558358 -0.003855870
758
15 10 -0.001441470 -0.002108879 -0.003550350
759
15 11 -0.000877801 -0.001641326 -0.002519127
760
15 12 -0.002158151 -0.002756301 -0.004914452
761
15 13 -0.001971824 -0.002260789 -0.004232613
762
15 14 -0.001074363 -0.001721814 -0.002796177
763
15 15 -0.003801867 -0.003889112 -0.007690979
764
15 16 -0.001231735 -0.001564464 -0.002796200
765
15 17 -0.001015141 -0.001673430 -0.002688571
766
15 18 -0.001718937 -0.002009431 -0.003728368
767
15 19 -0.002632439 -0.002503059 -0.005135498
768
15 20 -0.000840648 -0.000970869 -0.001811517
769
15 21 -0.002225144 -0.001840024 -0.004065168
770
16 1 -0.000011359 -0.000328747 -0.000340107
771
16 2 -0.000006775 -0.000186085 -0.000192861
772
16 3 -0.000016045 -0.000476468 -0.000492513
773
16 4 -0.000016608 -0.000451815 -0.000468424
774
16 5 -0.000006739 -0.000191229 -0.000197968
775
16 6 -0.000011897 -0.000316216 -0.000328113
776
16 7 -0.000788622 -0.002128040 -0.002916663
777
16 8 -0.001297512 -0.002558358 -0.003855870
778
16 9 -0.000517105 -0.001162019 -0.001679124
779
16 10 -0.000877801 -0.001641326 -0.002519127
780
16 11 -0.001441470 -0.002108879 -0.003550350
781
16 12 -0.002158151 -0.002756301 -0.004914452
782
16 13 -0.001971824 -0.002260789 -0.004232613
783
16 14 -0.001074363 -0.001721814 -0.002796177
784
16 15 -0.001231735 -0.001564464 -0.002796200
785
16 16 -0.003801867 -0.003889112 -0.007690979
786
16 17 -0.001015141 -0.001673430 -0.002688571
787
16 18 -0.002632439 -0.002503059 -0.005135498
788
16 19 -0.001718937 -0.002009431 -0.003728368
789
16 20 -0.002225144 -0.001840024 -0.004065168
790
16 21 -0.000840648 -0.000970869 -0.001811517
791
17 1 -0.000010338 -0.000226670 -0.000237008
792
17 2 -0.000009341 -0.000220331 -0.000229672
793
17 3 -0.000009341 -0.000220331 -0.000229672
794
17 4 -0.000007915 -0.000202524 -0.000210439
795
17 5 -0.000007915 -0.000202524 -0.000210439
796
17 6 -0.000007240 -0.000191246 -0.000198486
797
17 7 -0.001203711 -0.002413732 -0.003617443
798
17 8 -0.001243547 -0.001957204 -0.003200751
799
17 9 -0.001243547 -0.001957204 -0.003200751
800
17 10 -0.001395208 -0.001481760 -0.002876968
801
17 11 -0.001395208 -0.001481760 -0.002876968
802
17 12 -0.000924389 -0.001642920 -0.002567309
803
17 13 -0.000897540 -0.000995178 -0.001892718
804
17 14 -0.002078127 -0.001730593 -0.003808721
805
17 15 -0.001015141 -0.001673430 -0.002688571
806
17 16 -0.001015141 -0.001673430 -0.002688571
807
17 17 -0.005170144 -0.004742272 -0.009912416
808
17 18 -0.001290225 -0.001517307 -0.002807533
809
17 19 -0.001290225 -0.001517307 -0.002807533
810
17 20 -0.004004254 -0.003897075 -0.007901329
811
17 21 -0.004004254 -0.003897075 -0.007901329
812
18 1 -0.000011175 -0.000382368 -0.000393543
813
18 2 -0.000011413 -0.000421153 -0.000432566
814
18 3 -0.000010581 -0.000319409 -0.000329990
815
18 4 -0.000010309 -0.000334971 -0.000345280
816
18 5 -0.000011328 -0.000379072 -0.000390400
817
18 6 -0.000010768 -0.000337981 -0.000348749
818
18 7 -0.000780331 -0.001845591 -0.002625921
819
18 8 -0.001022208 -0.001880829 -0.002903037
820
18 9 -0.001041104 -0.002238227 -0.003279330
821
18 10 -0.001213517 -0.001762170 -0.002975687
822
18 11 -0.001720960 -0.002925532 -0.004646491
823
18 12 -0.001800774 -0.002179840 -0.003980614
824
18 13 -0.002119406 -0.002162544 -0.004281950
825
18 14 -0.002005862 -0.002738056 -0.004743918
826
18 15 -0.001718937 -0.002009431 -0.003728368
827
18 16 -0.002632439 -0.002503059 -0.005135498
828
18 17 -0.001290225 -0.001517307 -0.002807533
829
18 18 -0.003813696 -0.003181769 -0.006995465
830
18 19 -0.001361394 -0.001672431 -0.003033825
831
18 20 -0.001565433 -0.001520460 -0.003085894
832
18 21 -0.002346925 -0.001331654 -0.003678578
833
19 1 -0.000011175 -0.000382368 -0.000393543
834
19 2 -0.000010581 -0.000319409 -0.000329990
835
19 3 -0.000011413 -0.000421153 -0.000432566
836
19 4 -0.000011328 -0.000379072 -0.000390400
837
19 5 -0.000010309 -0.000334971 -0.000345280
838
19 6 -0.000010768 -0.000337981 -0.000348749
839
19 7 -0.000780331 -0.001845591 -0.002625921
840
19 8 -0.001041104 -0.002238227 -0.003279330
841
19 9 -0.001022208 -0.001880829 -0.002903037
842
19 10 -0.001720960 -0.002925532 -0.004646491
843
19 11 -0.001213517 -0.001762170 -0.002975687
844
19 12 -0.001800774 -0.002179840 -0.003980614
845
19 13 -0.002119406 -0.002162544 -0.004281950
846
19 14 -0.002005862 -0.002738056 -0.004743918
847
19 15 -0.002632439 -0.002503059 -0.005135498
848
19 16 -0.001718937 -0.002009431 -0.003728368
849
19 17 -0.001290225 -0.001517307 -0.002807533
850
19 18 -0.001361394 -0.001672431 -0.003033825
851
19 19 -0.003813696 -0.003181769 -0.006995465
852
19 20 -0.002346925 -0.001331654 -0.003678578
853
19 21 -0.001565433 -0.001520460 -0.003085894
854
20 1 -0.000011576 -0.000124738 -0.000136314
855
20 2 -0.000005535 -0.000076847 -0.000082383
856
20 3 -0.000016268 -0.000169212 -0.000185480
857
20 4 -0.000013040 -0.000168362 -0.000181403
858
20 5 -0.000005803 -0.000076509 -0.000082312
859
20 6 -0.000008827 -0.000119673 -0.000128500
860
20 7 -0.001154209 -0.001733005 -0.002887214
861
20 8 -0.002212055 -0.002258724 -0.004470779
862
20 9 -0.000757730 -0.001064764 -0.001822494
863
20 10 -0.001621727 -0.001525137 -0.003146864
864
20 11 -0.001665225 -0.001277409 -0.002942635
865
20 12 -0.001156120 -0.001286203 -0.002442323
866
20 13 -0.001294886 -0.001015933 -0.002310819
867
20 14 -0.002396457 -0.001610906 -0.004007363
868
20 15 -0.000840648 -0.000970869 -0.001811517
869
20 16 -0.002225144 -0.001840024 -0.004065168
870
20 17 -0.004004254 -0.003897075 -0.007901329
871
20 18 -0.001565433 -0.001520460 -0.003085894
872
20 19 -0.002346925 -0.001331654 -0.003678578
873
20 20 -0.012320342 -0.005297035 -0.017617378
874
20 21 -0.003435924 -0.002459817 -0.005895741
875
21 1 -0.000011576 -0.000124738 -0.000136314
876
21 2 -0.000016268 -0.000169212 -0.000185480
877
21 3 -0.000005535 -0.000076847 -0.000082383
878
21 4 -0.000005803 -0.000076509 -0.000082312
879
21 5 -0.000013040 -0.000168362 -0.000181403
880
21 6 -0.000008827 -0.000119673 -0.000128500
881
21 7 -0.001154209 -0.001733005 -0.002887214
882
21 8 -0.000757730 -0.001064764 -0.001822494
883
21 9 -0.002212055 -0.002258724 -0.004470779
884
21 10 -0.001665225 -0.001277409 -0.002942635
885
21 11 -0.001621727 -0.001525137 -0.003146864
886
21 12 -0.001156120 -0.001286203 -0.002442323
887
21 13 -0.001294886 -0.001015933 -0.002310819
888
21 14 -0.002396457 -0.001610906 -0.004007363
889
21 15 -0.002225144 -0.001840024 -0.004065168
890
21 16 -0.000840648 -0.000970869 -0.001811517
891
21 17 -0.004004254 -0.003897075 -0.007901329
892
21 18 -0.002346925 -0.001331654 -0.003678578
893
21 19 -0.001565433 -0.001520460 -0.003085894
894
21 20 -0.003435924 -0.002459817 -0.005895741
895
21 21 -0.012320342 -0.005297035 -0.017617378
897
RHF energy [au]: -230.641324833394
898
MP2 correlation energy [au]: -0.564644164861
899
(MBPT2)-R12/ A correlation energy [au]: -1.602660419787
900
MBPT2-R12/ A correlation energy [au]: -2.167304584647
901
MBPT2-R12/ A energy [au]: -232.808629418042
904
Value of the MolecularEnergy: -232.8086294180
907
Standard Approximation: A
908
Spin-adapted algorithm: false
909
How to Store Transformed Integrals: posix
911
Transformed Integrals file: ./mbpt_mp2r12_c6h6_multipass.r12ints.dat
922
value_accuracy = 7.605147e-07 (1.000000e-06) (computed)
923
gradient_accuracy = 0.000000e+00 (1.000000e-06)
924
hessian_accuracy = 0.000000e+00 (1.000000e-04)
926
Molecular Coordinates:
927
IntMolecularCoor Parameters:
933
symmetry_tolerance = 1.000000e-05
934
simple_tolerance = 1.000000e-03
935
coordinate_tolerance = 1.000000e-07
936
have_fixed_values = 0
937
max_update_steps = 100
938
max_update_disp = 0.500000
939
have_fixed_values = 0
941
Molecular formula: C6H6
942
molecule<Molecule>: (
945
{ n atoms geometry }={
946
1 C [ 0.0000000000 0.0000000000 1.3915000000]
947
2 H [ 0.0000000000 0.0000000000 2.4715000000]
948
3 C [ 1.2050743494 0.0000000000 0.6957500000]
949
4 H [ 2.1403817855 0.0000000000 1.2357500000]
950
5 C [ 1.2050743494 0.0000000000 -0.6957500000]
951
6 H [ 2.1403817855 0.0000000000 -1.2357500000]
952
7 C [ 0.0000000000 0.0000000000 -1.3915000000]
953
8 H [ 0.0000000000 0.0000000000 -2.4715000000]
954
9 C [ -1.2050743494 0.0000000000 -0.6957500000]
955
10 H [ -2.1403817855 0.0000000000 -1.2357500000]
956
11 C [ -1.2050743494 -0.0000000000 0.6957500000]
957
12 H [ -2.1403817855 -0.0000000000 1.2357500000]
961
12.00000 1.00783 12.00000 1.00783 12.00000
962
1.00783 12.00000 1.00783 12.00000 1.00783
966
STRE s1 1.08000 1 2 C-H
967
STRE s2 1.39150 1 3 C-C
968
STRE s3 1.08000 3 4 C-H
969
STRE s4 1.39150 3 5 C-C
970
STRE s5 1.08000 5 6 C-H
971
STRE s6 1.39150 5 7 C-C
972
STRE s7 1.08000 7 8 C-H
973
STRE s8 1.39150 7 9 C-C
974
STRE s9 1.08000 9 10 C-H
975
STRE s10 1.39150 1 11 C-C
976
STRE s11 1.39150 9 11 C-C
977
STRE s12 1.08000 11 12 C-H
979
BEND b1 120.00000 2 1 3 H-C-C
980
BEND b2 120.00000 1 3 4 C-C-H
981
BEND b3 120.00000 1 3 5 C-C-C
982
BEND b4 120.00000 4 3 5 H-C-C
983
BEND b5 120.00000 3 5 6 C-C-H
984
BEND b6 120.00000 3 5 7 C-C-C
985
BEND b7 120.00000 6 5 7 H-C-C
986
BEND b8 120.00000 5 7 8 C-C-H
987
BEND b9 120.00000 5 7 9 C-C-C
988
BEND b10 120.00000 8 7 9 H-C-C
989
BEND b11 120.00000 1 11 9 C-C-C
990
BEND b12 120.00000 7 9 10 C-C-H
991
BEND b13 120.00000 2 1 11 H-C-C
992
BEND b14 120.00000 3 1 11 C-C-C
993
BEND b15 120.00000 7 9 11 C-C-C
994
BEND b16 120.00000 10 9 11 H-C-C
995
BEND b17 120.00000 1 11 12 C-C-H
996
BEND b18 120.00000 9 11 12 C-C-H
998
TORS t1 0.00000 11 1 3 5 C-C-C-C
999
TORS t2 -0.00000 1 3 5 7 C-C-C-C
1000
TORS t3 0.00000 3 5 7 9 C-C-C-C
1001
TORS t4 -0.00000 5 7 9 11 C-C-C-C
1002
TORS t5 -0.00000 3 1 11 9 C-C-C-C
1003
TORS t6 0.00000 7 9 11 1 C-C-C-C
1005
OUT o1 -0.00000 2 1 3 11 H-C-C-C
1006
OUT o2 -0.00000 4 3 1 5 H-C-C-C
1007
OUT o3 0.00000 6 5 3 7 H-C-C-C
1008
OUT o4 -0.00000 8 7 5 9 H-C-C-C
1009
OUT o5 0.00000 10 9 7 11 H-C-C-C
1010
OUT o6 0.00000 12 11 1 9 H-C-C-C
1012
SymmMolecularCoor Parameters:
1013
change_coordinates = no
1014
transform_hessian = yes
1015
max_kappa2 = 10.000000
1021
name = "DZ (Dunning)"
1022
Reference Wavefunction:
1023
Function Parameters:
1024
value_accuracy = 7.605147e-09 (1.000000e-08) (computed)
1025
gradient_accuracy = 0.000000e+00 (1.000000e-06)
1026
hessian_accuracy = 0.000000e+00 (1.000000e-04)
1029
Molecular formula: C6H6
1030
molecule<Molecule>: (
1033
{ n atoms geometry }={
1034
1 C [ 0.0000000000 0.0000000000 1.3915000000]
1035
2 H [ 0.0000000000 0.0000000000 2.4715000000]
1036
3 C [ 1.2050743494 0.0000000000 0.6957500000]
1037
4 H [ 2.1403817855 0.0000000000 1.2357500000]
1038
5 C [ 1.2050743494 0.0000000000 -0.6957500000]
1039
6 H [ 2.1403817855 0.0000000000 -1.2357500000]
1040
7 C [ 0.0000000000 0.0000000000 -1.3915000000]
1041
8 H [ 0.0000000000 0.0000000000 -2.4715000000]
1042
9 C [ -1.2050743494 0.0000000000 -0.6957500000]
1043
10 H [ -2.1403817855 0.0000000000 -1.2357500000]
1044
11 C [ -1.2050743494 -0.0000000000 0.6957500000]
1045
12 H [ -2.1403817855 -0.0000000000 1.2357500000]
1049
12.00000 1.00783 12.00000 1.00783 12.00000
1050
1.00783 12.00000 1.00783 12.00000 1.00783
1057
name = "DZ (Dunning)"
1060
density_reset_frequency = 10
1061
level_shift = 0.000000
1066
docc = [ 6 1 3 1 0 5 1 4 ]
1069
The following keywords in "mbpt_mp2r12_c6h6_multipass.in" were ignored:
1070
mpqc:mole:reference:guess_wavefunction:multiplicity
1071
mpqc:mole:reference:multiplicity
1076
mp2-r12/a energy: 77.06 81.72
1077
mp2-r12/a pair energies: 6.08 6.08
1078
r12a-abs-mem: 40.42 40.89
1079
mp2-r12/a passes: 31.50 31.96
1081
MO ints store: 0.14 0.14
1082
grt+1.qt+2.qt: 29.77 30.24
1083
mp2-r12a intermeds: 8.82 8.81
1084
MO ints contraction: 6.72 6.87
1085
MO ints retrieve: 1.97 1.87
1086
r12a-sbs-mem: 29.56 33.08
1087
mp2-r12/a passes: 11.59 15.12
1090
MO ints store: 0.23 0.23
1091
compute emp2: 0.05 0.06
1092
grt+1.qt+2.qt: 8.52 12.03
1093
mp2-r12a intermeds: 17.87 17.87
1094
MO ints contraction: 15.67 15.64
1095
MO ints retrieve: 2.15 2.15
1103
start thread: 0.82 1.06
1104
stop thread: 0.00 0.43
1105
init pmax: 0.00 0.00
1106
local data: 0.00 0.00
1118
start thread: 2.19 2.84
1119
stop thread: 0.00 1.15
1120
init pmax: 0.00 0.00
1121
local data: 0.02 0.00
1126
End Time: Mon Sep 8 13:22:43 2003