2
MPQC: Massively Parallel Quantum Chemistry
3
Version 2.1.0-alpha-gcc3
5
Machine: i686-pc-linux-gnu
6
User: cljanss@aros.ca.sandia.gov
7
Start Time: Sat Apr 6 13:33:50 2002
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.
15
IntCoorGen: generated 3 coordinates.
16
Forming optimization coordinates:
17
SymmMolecularCoor::form_variable_coordinates()
18
expected 3 coordinates
19
found 2 variable coordinates
20
found 0 constant coordinates
21
Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-311gSS.kv.
22
Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.
24
CLSCF::init: total charge = 0
29
CLSCF::init: total charge = 0
33
Using symmetric orthogonalization.
35
Maximum orthogonalization residual = 4.46641
36
Minimum orthogonalization residual = 0.0188915
41
matrixkit = <ReplSCMatrixKit>
42
filename = h2o_mp2006311gssc1opt
43
restart_file = h2o_mp2006311gssc1opt.ckpt
54
Entered memgrp based MP2 routine
56
Memory available per node: 32000000 Bytes
57
Static memory used per node: 22456 Bytes
58
Total memory used per node: 274856 Bytes
59
Memory required for one pass: 274856 Bytes
60
Minimum memory required: 81896 Bytes
62
npass rest nbasis nshell nfuncmax
67
SCF::compute: energy accuracy = 1.0000000e-08
69
integral intermediate storage = 260598 bytes
70
integral cache = 31731962 bytes
71
Projecting guess wavefunction into the present basis set
73
SCF::compute: energy accuracy = 1.0000000e-06
75
integral intermediate storage = 31876 bytes
76
integral cache = 31967676 bytes
77
Starting from core Hamiltonian guess
79
Using symmetric orthogonalization.
81
Maximum orthogonalization residual = 1.9104
82
Minimum orthogonalization residual = 0.344888
83
nuclear repulsion energy = 9.1571164588
86
iter 1 energy = -74.6468200575 delta = 7.47196e-01
88
iter 2 energy = -74.9403205745 delta = 2.23216e-01
90
iter 3 energy = -74.9595428818 delta = 6.69340e-02
92
iter 4 energy = -74.9606520926 delta = 2.02576e-02
94
iter 5 energy = -74.9607020706 delta = 4.09811e-03
96
iter 6 energy = -74.9607024821 delta = 3.66040e-04
98
iter 7 energy = -74.9607024827 delta = 1.47732e-05
100
HOMO is 5 A = -0.386942
101
LUMO is 6 A = 0.592900
103
total scf energy = -74.9607024827
105
Projecting the guess density.
107
The number of electrons in the guess density = 10
108
The number of electrons in the projected density = 9.99139
110
nuclear repulsion energy = 9.1571164588
113
iter 1 energy = -75.7283928106 delta = 9.87360e-02
115
iter 2 energy = -76.0314750633 delta = 3.60005e-02
117
iter 3 energy = -76.0437203673 delta = 6.49018e-03
119
iter 4 energy = -76.0452918417 delta = 2.49056e-03
121
iter 5 energy = -76.0456219144 delta = 9.38963e-04
123
iter 6 energy = -76.0456765911 delta = 5.91379e-04
125
iter 7 energy = -76.0456769437 delta = 3.76481e-05
127
iter 8 energy = -76.0456769851 delta = 1.26111e-05
129
iter 9 energy = -76.0456769889 delta = 3.98043e-06
131
iter 10 energy = -76.0456769891 delta = 9.59448e-07
133
iter 11 energy = -76.0456769891 delta = 1.56483e-07
135
iter 12 energy = -76.0456769891 delta = 3.11107e-08
137
HOMO is 5 A = -0.497601
138
LUMO is 6 A = 0.150997
140
total scf energy = -76.0456769891
142
Memory used for integral intermediates: 871938 Bytes
143
Memory used for integral storage: 15449059 Bytes
144
Size of global distributed array: 180000 Bytes
146
Begin loop over shells (erep, 1.+2. q.t.)
147
working on shell pair ( 0 0), 2.2% complete
148
working on shell pair ( 3 2), 11.1% complete
149
working on shell pair ( 5 1), 20.0% complete
150
working on shell pair ( 6 3), 28.9% complete
151
working on shell pair ( 7 4), 37.8% complete
152
working on shell pair ( 8 4), 46.7% complete
153
working on shell pair ( 9 3), 55.6% complete
154
working on shell pair ( 10 1), 64.4% complete
155
working on shell pair ( 10 9), 73.3% complete
156
working on shell pair ( 11 6), 82.2% complete
157
working on shell pair ( 12 2), 91.1% complete
158
working on shell pair ( 12 10), 100.0% complete
159
End of loop over shells
164
Begin third and fourth q.b.t.
165
working on shell pair ( 0 0), 2.2% complete
166
working on shell pair ( 3 2), 11.1% complete
167
working on shell pair ( 5 1), 20.0% complete
168
working on shell pair ( 6 3), 28.9% complete
169
working on shell pair ( 7 4), 37.8% complete
170
working on shell pair ( 8 4), 46.7% complete
171
working on shell pair ( 9 3), 55.6% complete
172
working on shell pair ( 10 1), 64.4% complete
173
working on shell pair ( 10 9), 73.3% complete
174
working on shell pair ( 11 6), 82.2% complete
175
working on shell pair ( 12 2), 91.1% complete
176
working on shell pair ( 12 10), 100.0% complete
177
End of third and fourth q.b.t.
180
Largest first order coefficients (unique):
181
1 -0.04510001 5 A 5 A -> 11 A 11 A (+-+-)
182
2 -0.03742631 4 A 4 A -> 10 A 10 A (+-+-)
183
3 -0.03122608 5 A 4 A -> 11 A 10 A (+-+-)
184
4 -0.02685570 3 A 3 A -> 8 A 8 A (+-+-)
185
5 -0.02629418 5 A 4 A -> 11 A 10 A (++++)
186
6 0.02441203 5 A 3 A -> 11 A 12 A (+-+-)
187
7 -0.02404366 3 A 3 A -> 12 A 12 A (+-+-)
188
8 -0.02272080 3 A 3 A -> 9 A 9 A (+-+-)
189
9 -0.02189394 4 A 4 A -> 8 A 8 A (+-+-)
190
10 0.02150831 4 A 3 A -> 10 A 12 A (+-+-)
192
RHF energy [au]: -76.045676989113
193
MP2 correlation energy [au]: -0.235997495436
194
MP2 energy [au]: -76.281674484549
197
S2 matrix 1-norm = 0.00687928
198
S2 matrix inf-norm = 0.02363838
199
S2 diagnostic = 0.00441398
201
Largest S2 values (unique determinants):
202
1 0.00464967 4 A -> 6 A
203
2 -0.00422359 3 A -> 12 A
204
3 -0.00419635 5 A -> 27 A
205
4 -0.00405114 3 A -> 7 A
206
5 -0.00395146 4 A -> 28 A
207
6 0.00394674 3 A -> 18 A
208
7 0.00370244 3 A -> 29 A
209
8 0.00346762 3 A -> 21 A
210
9 0.00344737 2 A -> 10 A
211
10 0.00320962 4 A -> 20 A
215
CPHF: iter = 1 rms(P) = 0.0046752203 eps = 0.0000000100
216
CPHF: iter = 2 rms(P) = 0.0021023852 eps = 0.0000000100
217
CPHF: iter = 3 rms(P) = 0.0003315392 eps = 0.0000000100
218
CPHF: iter = 4 rms(P) = 0.0000311555 eps = 0.0000000100
219
CPHF: iter = 5 rms(P) = 0.0000068694 eps = 0.0000000100
220
CPHF: iter = 6 rms(P) = 0.0000010067 eps = 0.0000000100
221
CPHF: iter = 7 rms(P) = 0.0000000699 eps = 0.0000000100
222
CPHF: iter = 8 rms(P) = 0.0000000071 eps = 0.0000000100
224
Total MP2 gradient [au]:
225
1 O 0.0000000000 0.0000000000 -0.0095482353
226
2 H 0.0113551286 -0.0000000000 0.0047741176
227
3 H -0.0113551286 -0.0000000000 0.0047741176
229
Max Gradient : 0.0113551286 0.0001000000 no
230
Max Displacement : 0.0520178723 0.0001000000 no
231
Gradient*Displace: 0.0015664227 0.0001000000 no
233
taking step of size 0.074647
235
MBPT2: changing atomic coordinates:
236
Molecular formula: H2O
237
molecule<Molecule>: (
240
{ n atoms geometry }={
241
1 O [ -0.0000000000 -0.0000000000 0.3836008722]
242
2 H [ 0.7564492244 0.0000000000 -0.1918004361]
243
3 H [ -0.7564492244 0.0000000000 -0.1918004361]
247
15.99491 1.00783 1.00783
248
Using symmetric orthogonalization.
250
Maximum orthogonalization residual = 4.53153
251
Minimum orthogonalization residual = 0.0175865
253
Entered memgrp based MP2 routine
255
Memory available per node: 32000000 Bytes
256
Static memory used per node: 22456 Bytes
257
Total memory used per node: 274856 Bytes
258
Memory required for one pass: 274856 Bytes
259
Minimum memory required: 81896 Bytes
261
npass rest nbasis nshell nfuncmax
266
SCF::compute: energy accuracy = 1.0000000e-08
268
integral intermediate storage = 260598 bytes
269
integral cache = 31731962 bytes
270
nuclear repulsion energy = 9.2582782162
272
Using symmetric orthogonalization.
274
Maximum orthogonalization residual = 4.53153
275
Minimum orthogonalization residual = 0.0175865
277
iter 1 energy = -76.0423840211 delta = 8.84346e-02
279
iter 2 energy = -76.0467389405 delta = 4.69765e-03
281
iter 3 energy = -76.0468144602 delta = 7.25213e-04
283
iter 4 energy = -76.0468157658 delta = 1.17968e-04
285
iter 5 energy = -76.0468158851 delta = 1.87739e-05
287
iter 6 energy = -76.0468159067 delta = 1.09679e-05
289
iter 7 energy = -76.0468159090 delta = 3.39824e-06
291
iter 8 energy = -76.0468159092 delta = 7.77786e-07
293
iter 9 energy = -76.0468159092 delta = 1.71280e-07
295
iter 10 energy = -76.0468159092 delta = 3.29646e-08
297
HOMO is 5 A = -0.499913
298
LUMO is 6 A = 0.151400
300
total scf energy = -76.0468159092
302
Memory used for integral intermediates: 871938 Bytes
303
Memory used for integral storage: 15449059 Bytes
304
Size of global distributed array: 180000 Bytes
306
Begin loop over shells (erep, 1.+2. q.t.)
307
working on shell pair ( 0 0), 2.2% complete
308
working on shell pair ( 3 2), 11.1% complete
309
working on shell pair ( 5 1), 20.0% complete
310
working on shell pair ( 6 3), 28.9% complete
311
working on shell pair ( 7 4), 37.8% complete
312
working on shell pair ( 8 4), 46.7% complete
313
working on shell pair ( 9 3), 55.6% complete
314
working on shell pair ( 10 1), 64.4% complete
315
working on shell pair ( 10 9), 73.3% complete
316
working on shell pair ( 11 6), 82.2% complete
317
working on shell pair ( 12 2), 91.1% complete
318
working on shell pair ( 12 10), 100.0% complete
319
End of loop over shells
324
Begin third and fourth q.b.t.
325
working on shell pair ( 0 0), 2.2% complete
326
working on shell pair ( 3 2), 11.1% complete
327
working on shell pair ( 5 1), 20.0% complete
328
working on shell pair ( 6 3), 28.9% complete
329
working on shell pair ( 7 4), 37.8% complete
330
working on shell pair ( 8 4), 46.7% complete
331
working on shell pair ( 9 3), 55.6% complete
332
working on shell pair ( 10 1), 64.4% complete
333
working on shell pair ( 10 9), 73.3% complete
334
working on shell pair ( 11 6), 82.2% complete
335
working on shell pair ( 12 2), 91.1% complete
336
working on shell pair ( 12 10), 100.0% complete
337
End of third and fourth q.b.t.
340
Largest first order coefficients (unique):
341
1 -0.04495097 5 A 5 A -> 11 A 11 A (+-+-)
342
2 -0.03663033 4 A 4 A -> 10 A 10 A (+-+-)
343
3 0.03082621 5 A 4 A -> 11 A 10 A (+-+-)
344
4 -0.02700905 3 A 3 A -> 8 A 8 A (+-+-)
345
5 0.02589942 5 A 4 A -> 11 A 10 A (++++)
346
6 0.02457960 5 A 3 A -> 11 A 12 A (+-+-)
347
7 -0.02423428 3 A 3 A -> 12 A 12 A (+-+-)
348
8 -0.02205626 4 A 4 A -> 8 A 8 A (+-+-)
349
9 -0.02155043 4 A 3 A -> 10 A 12 A (+-+-)
350
10 -0.02108714 3 A 3 A -> 9 A 9 A (+-+-)
352
RHF energy [au]: -76.046815909163
353
MP2 correlation energy [au]: -0.235811409263
354
MP2 energy [au]: -76.282627318427
357
S2 matrix 1-norm = 0.00661720
358
S2 matrix inf-norm = 0.02340045
359
S2 diagnostic = 0.00438122
361
Largest S2 values (unique determinants):
362
1 -0.00451884 4 A -> 6 A
363
2 0.00421331 3 A -> 12 A
364
3 -0.00417527 5 A -> 27 A
365
4 0.00416223 3 A -> 7 A
366
5 0.00398115 3 A -> 18 A
367
6 0.00388610 4 A -> 28 A
368
7 0.00367833 3 A -> 29 A
369
8 -0.00341570 3 A -> 21 A
370
9 0.00341117 2 A -> 10 A
371
10 -0.00331722 4 A -> 20 A
375
CPHF: iter = 1 rms(P) = 0.0044933006 eps = 0.0000000100
376
CPHF: iter = 2 rms(P) = 0.0020397300 eps = 0.0000000100
377
CPHF: iter = 3 rms(P) = 0.0003248365 eps = 0.0000000100
378
CPHF: iter = 4 rms(P) = 0.0000315169 eps = 0.0000000100
379
CPHF: iter = 5 rms(P) = 0.0000067576 eps = 0.0000000100
380
CPHF: iter = 6 rms(P) = 0.0000009890 eps = 0.0000000100
381
CPHF: iter = 7 rms(P) = 0.0000000698 eps = 0.0000000100
382
CPHF: iter = 8 rms(P) = 0.0000000067 eps = 0.0000000100
384
Total MP2 gradient [au]:
385
1 O -0.0000000000 0.0000000000 -0.0135261764
386
2 H -0.0019928638 -0.0000000000 0.0067630882
387
3 H 0.0019928638 -0.0000000000 0.0067630882
389
Max Gradient : 0.0135261764 0.0001000000 no
390
Max Displacement : 0.0330084738 0.0001000000 no
391
Gradient*Displace: 0.0005857168 0.0001000000 no
393
taking step of size 0.060935
395
MBPT2: changing atomic coordinates:
396
Molecular formula: H2O
397
molecule<Molecule>: (
400
{ n atoms geometry }={
401
1 O [ -0.0000000000 -0.0000000000 0.4010682055]
402
2 H [ 0.7452965974 0.0000000000 -0.2005341028]
403
3 H [ -0.7452965974 0.0000000000 -0.2005341028]
407
15.99491 1.00783 1.00783
408
Using symmetric orthogonalization.
410
Maximum orthogonalization residual = 4.54656
411
Minimum orthogonalization residual = 0.0177267
413
Entered memgrp based MP2 routine
415
Memory available per node: 32000000 Bytes
416
Static memory used per node: 22456 Bytes
417
Total memory used per node: 274856 Bytes
418
Memory required for one pass: 274856 Bytes
419
Minimum memory required: 81896 Bytes
421
npass rest nbasis nshell nfuncmax
426
SCF::compute: energy accuracy = 1.0000000e-08
428
integral intermediate storage = 260598 bytes
429
integral cache = 31731962 bytes
430
nuclear repulsion energy = 9.1948345716
432
Using symmetric orthogonalization.
434
Maximum orthogonalization residual = 4.54656
435
Minimum orthogonalization residual = 0.0177267
437
iter 1 energy = -76.0431960778 delta = 8.70347e-02
439
iter 2 energy = -76.0461457466 delta = 6.29528e-03
441
iter 3 energy = -76.0462141682 delta = 1.11135e-03
443
iter 4 energy = -76.0462171070 delta = 1.51989e-04
445
iter 5 energy = -76.0462175215 delta = 4.78859e-05
447
iter 6 energy = -76.0462176216 delta = 2.34829e-05
449
iter 7 energy = -76.0462176277 delta = 5.67434e-06
451
iter 8 energy = -76.0462176279 delta = 8.88623e-07
453
iter 9 energy = -76.0462176279 delta = 1.02550e-07
455
iter 10 energy = -76.0462176279 delta = 1.89010e-08
457
HOMO is 5 A = -0.500598
458
LUMO is 6 A = 0.149626
460
total scf energy = -76.0462176279
462
Memory used for integral intermediates: 871938 Bytes
463
Memory used for integral storage: 15449059 Bytes
464
Size of global distributed array: 180000 Bytes
466
Begin loop over shells (erep, 1.+2. q.t.)
467
working on shell pair ( 0 0), 2.2% complete
468
working on shell pair ( 3 2), 11.1% complete
469
working on shell pair ( 5 1), 20.0% complete
470
working on shell pair ( 6 3), 28.9% complete
471
working on shell pair ( 7 4), 37.8% complete
472
working on shell pair ( 8 4), 46.7% complete
473
working on shell pair ( 9 3), 55.6% complete
474
working on shell pair ( 10 1), 64.4% complete
475
working on shell pair ( 10 9), 73.3% complete
476
working on shell pair ( 11 6), 82.2% complete
477
working on shell pair ( 12 2), 91.1% complete
478
working on shell pair ( 12 10), 100.0% complete
479
End of loop over shells
484
Begin third and fourth q.b.t.
485
working on shell pair ( 0 0), 2.2% complete
486
working on shell pair ( 3 2), 11.1% complete
487
working on shell pair ( 5 1), 20.0% complete
488
working on shell pair ( 6 3), 28.9% complete
489
working on shell pair ( 7 4), 37.8% complete
490
working on shell pair ( 8 4), 46.7% complete
491
working on shell pair ( 9 3), 55.6% complete
492
working on shell pair ( 10 1), 64.4% complete
493
working on shell pair ( 10 9), 73.3% complete
494
working on shell pair ( 11 6), 82.2% complete
495
working on shell pair ( 12 2), 91.1% complete
496
working on shell pair ( 12 10), 100.0% complete
497
End of third and fourth q.b.t.
500
Largest first order coefficients (unique):
501
1 -0.04497848 5 A 5 A -> 11 A 11 A (+-+-)
502
2 -0.03593428 4 A 4 A -> 10 A 10 A (+-+-)
503
3 -0.03052531 5 A 4 A -> 11 A 10 A (+-+-)
504
4 -0.02777706 3 A 3 A -> 8 A 8 A (+-+-)
505
5 -0.02555396 5 A 4 A -> 11 A 10 A (++++)
506
6 0.02469724 5 A 3 A -> 11 A 12 A (+-+-)
507
7 -0.02433789 3 A 3 A -> 12 A 12 A (+-+-)
508
8 -0.02230554 4 A 4 A -> 8 A 8 A (+-+-)
509
9 0.02142438 4 A 3 A -> 10 A 12 A (+-+-)
510
10 -0.02109062 5 A 3 A -> 12 A 11 A (++++)
512
RHF energy [au]: -76.046217627884
513
MP2 correlation energy [au]: -0.236675212757
514
MP2 energy [au]: -76.282892840641
517
S2 matrix 1-norm = 0.00659134
518
S2 matrix inf-norm = 0.02379199
519
S2 diagnostic = 0.00449848
521
Largest S2 values (unique determinants):
522
1 -0.00472224 4 A -> 6 A
523
2 -0.00450655 3 A -> 12 A
524
3 -0.00420068 3 A -> 7 A
525
4 -0.00418088 5 A -> 27 A
526
5 0.00417744 3 A -> 18 A
527
6 -0.00390041 4 A -> 28 A
528
7 0.00374821 3 A -> 29 A
529
8 0.00352942 2 A -> 10 A
530
9 0.00340568 3 A -> 21 A
531
10 -0.00333867 4 A -> 20 A
535
CPHF: iter = 1 rms(P) = 0.0045846623 eps = 0.0000000100
536
CPHF: iter = 2 rms(P) = 0.0021512225 eps = 0.0000000100
537
CPHF: iter = 3 rms(P) = 0.0003484117 eps = 0.0000000100
538
CPHF: iter = 4 rms(P) = 0.0000364364 eps = 0.0000000100
539
CPHF: iter = 5 rms(P) = 0.0000077625 eps = 0.0000000100
540
CPHF: iter = 6 rms(P) = 0.0000010837 eps = 0.0000000100
541
CPHF: iter = 7 rms(P) = 0.0000000786 eps = 0.0000000100
542
CPHF: iter = 8 rms(P) = 0.0000000076 eps = 0.0000000100
544
Total MP2 gradient [au]:
545
1 O 0.0000000000 0.0000000000 0.0012745544
546
2 H 0.0000086087 -0.0000000000 -0.0006372772
547
3 H -0.0000086087 -0.0000000000 -0.0006372772
549
Max Gradient : 0.0012745544 0.0001000000 no
550
Max Displacement : 0.0032293462 0.0001000000 no
551
Gradient*Displace: 0.0000061298 0.0001000000 yes
553
taking step of size 0.006128
555
MBPT2: changing atomic coordinates:
556
Molecular formula: H2O
557
molecule<Molecule>: (
560
{ n atoms geometry }={
561
1 O [ -0.0000000000 -0.0000000000 0.3993593090]
562
2 H [ 0.7466550391 0.0000000000 -0.1996796545]
563
3 H [ -0.7466550391 0.0000000000 -0.1996796545]
567
15.99491 1.00783 1.00783
568
Using symmetric orthogonalization.
570
Maximum orthogonalization residual = 4.54437
571
Minimum orthogonalization residual = 0.0177201
573
Entered memgrp based MP2 routine
575
Memory available per node: 32000000 Bytes
576
Static memory used per node: 22456 Bytes
577
Total memory used per node: 274856 Bytes
578
Memory required for one pass: 274856 Bytes
579
Minimum memory required: 81896 Bytes
581
npass rest nbasis nshell nfuncmax
586
SCF::compute: energy accuracy = 1.0000000e-08
588
integral intermediate storage = 260598 bytes
589
integral cache = 31731962 bytes
590
nuclear repulsion energy = 9.1992563040
592
Using symmetric orthogonalization.
594
Maximum orthogonalization residual = 4.54437
595
Minimum orthogonalization residual = 0.0177201
597
iter 1 energy = -76.0462692830 delta = 8.91056e-02
599
iter 2 energy = -76.0462985526 delta = 6.27960e-04
601
iter 3 energy = -76.0462992096 delta = 1.05758e-04
603
iter 4 energy = -76.0462992346 delta = 1.46269e-05
605
iter 5 energy = -76.0462992379 delta = 4.96139e-06
607
iter 6 energy = -76.0462992382 delta = 1.01470e-06
609
iter 7 energy = -76.0462992382 delta = 4.06713e-07
611
iter 8 energy = -76.0462992382 delta = 8.95172e-08
613
iter 9 energy = -76.0462992382 delta = 1.04104e-08
615
HOMO is 5 A = -0.500511
616
LUMO is 6 A = 0.149785
618
total scf energy = -76.0462992382
620
Memory used for integral intermediates: 871938 Bytes
621
Memory used for integral storage: 15449059 Bytes
622
Size of global distributed array: 180000 Bytes
624
Begin loop over shells (erep, 1.+2. q.t.)
625
working on shell pair ( 0 0), 2.2% complete
626
working on shell pair ( 3 2), 11.1% complete
627
working on shell pair ( 5 1), 20.0% complete
628
working on shell pair ( 6 3), 28.9% complete
629
working on shell pair ( 7 4), 37.8% complete
630
working on shell pair ( 8 4), 46.7% complete
631
working on shell pair ( 9 3), 55.6% complete
632
working on shell pair ( 10 1), 64.4% complete
633
working on shell pair ( 10 9), 73.3% complete
634
working on shell pair ( 11 6), 82.2% complete
635
working on shell pair ( 12 2), 91.1% complete
636
working on shell pair ( 12 10), 100.0% complete
637
End of loop over shells
642
Begin third and fourth q.b.t.
643
working on shell pair ( 0 0), 2.2% complete
644
working on shell pair ( 3 2), 11.1% complete
645
working on shell pair ( 5 1), 20.0% complete
646
working on shell pair ( 6 3), 28.9% complete
647
working on shell pair ( 7 4), 37.8% complete
648
working on shell pair ( 8 4), 46.7% complete
649
working on shell pair ( 9 3), 55.6% complete
650
working on shell pair ( 10 1), 64.4% complete
651
working on shell pair ( 10 9), 73.3% complete
652
working on shell pair ( 11 6), 82.2% complete
653
working on shell pair ( 12 2), 91.1% complete
654
working on shell pair ( 12 10), 100.0% complete
655
End of third and fourth q.b.t.
658
Largest first order coefficients (unique):
659
1 -0.04497774 5 A 5 A -> 11 A 11 A (+-+-)
660
2 -0.03600874 4 A 4 A -> 10 A 10 A (+-+-)
661
3 -0.03055788 5 A 4 A -> 11 A 10 A (+-+-)
662
4 -0.02770846 3 A 3 A -> 8 A 8 A (+-+-)
663
5 -0.02559066 5 A 4 A -> 11 A 10 A (++++)
664
6 -0.02468448 5 A 3 A -> 11 A 12 A (+-+-)
665
7 -0.02432534 3 A 3 A -> 12 A 12 A (+-+-)
666
8 -0.02228377 4 A 4 A -> 8 A 8 A (+-+-)
667
9 -0.02143558 4 A 3 A -> 10 A 12 A (+-+-)
668
10 0.02108019 5 A 3 A -> 12 A 11 A (++++)
670
RHF energy [au]: -76.046299238217
671
MP2 correlation energy [au]: -0.236596606826
672
MP2 energy [au]: -76.282895845043
675
S2 matrix 1-norm = 0.00659735
676
S2 matrix inf-norm = 0.02376072
677
S2 diagnostic = 0.00448793
679
Largest S2 values (unique determinants):
680
1 0.00470607 4 A -> 6 A
681
2 0.00448074 3 A -> 12 A
682
3 -0.00419442 3 A -> 7 A
683
4 -0.00418059 5 A -> 27 A
684
5 0.00416135 3 A -> 18 A
685
6 0.00389972 4 A -> 28 A
686
7 0.00374211 3 A -> 29 A
687
8 -0.00351959 2 A -> 10 A
688
9 0.00340658 3 A -> 21 A
689
10 0.00333852 4 A -> 20 A
693
CPHF: iter = 1 rms(P) = 0.0045792957 eps = 0.0000000100
694
CPHF: iter = 2 rms(P) = 0.0021424069 eps = 0.0000000100
695
CPHF: iter = 3 rms(P) = 0.0003463418 eps = 0.0000000100
696
CPHF: iter = 4 rms(P) = 0.0000359482 eps = 0.0000000100
697
CPHF: iter = 5 rms(P) = 0.0000076703 eps = 0.0000000100
698
CPHF: iter = 6 rms(P) = 0.0000010751 eps = 0.0000000100
699
CPHF: iter = 7 rms(P) = 0.0000000778 eps = 0.0000000100
700
CPHF: iter = 8 rms(P) = 0.0000000075 eps = 0.0000000100
702
Total MP2 gradient [au]:
703
1 O 0.0000000000 0.0000000000 0.0000091473
704
2 H 0.0000307882 -0.0000000000 -0.0000045736
705
3 H -0.0000307882 -0.0000000000 -0.0000045736
707
Max Gradient : 0.0000307882 0.0001000000 yes
708
Max Displacement : 0.0001209411 0.0001000000 no
709
Gradient*Displace: 0.0000000067 0.0001000000 yes
711
taking step of size 0.000168
713
MBPT2: changing atomic coordinates:
714
Molecular formula: H2O
715
molecule<Molecule>: (
718
{ n atoms geometry }={
719
1 O [ -0.0000000000 -0.0000000000 0.3993894871]
720
2 H [ 0.7465910399 0.0000000000 -0.1996947435]
721
3 H [ -0.7465910399 0.0000000000 -0.1996947435]
725
15.99491 1.00783 1.00783
726
Using symmetric orthogonalization.
728
Maximum orthogonalization residual = 4.54452
729
Minimum orthogonalization residual = 0.0177179
731
Entered memgrp based MP2 routine
733
Memory available per node: 32000000 Bytes
734
Static memory used per node: 22456 Bytes
735
Total memory used per node: 274856 Bytes
736
Memory required for one pass: 274856 Bytes
737
Minimum memory required: 81896 Bytes
739
npass rest nbasis nshell nfuncmax
744
SCF::compute: energy accuracy = 1.0000000e-08
746
integral intermediate storage = 260598 bytes
747
integral cache = 31731962 bytes
748
nuclear repulsion energy = 9.1994861599
750
Using symmetric orthogonalization.
752
Maximum orthogonalization residual = 4.54452
753
Minimum orthogonalization residual = 0.0177179
755
iter 1 energy = -76.0462992493 delta = 8.88940e-02
757
iter 2 energy = -76.0462994569 delta = 1.06740e-05
759
iter 3 energy = -76.0462994573 delta = 1.63564e-06
761
iter 4 energy = -76.0462994573 delta = 2.86811e-07
763
iter 5 energy = -76.0462994573 delta = 5.40531e-08
765
iter 6 energy = -76.0462994573 delta = 2.87867e-08
767
HOMO is 5 A = -0.500516
768
LUMO is 6 A = 0.149785
770
total scf energy = -76.0462994573
772
Memory used for integral intermediates: 871938 Bytes
773
Memory used for integral storage: 15449059 Bytes
774
Size of global distributed array: 180000 Bytes
776
Begin loop over shells (erep, 1.+2. q.t.)
777
working on shell pair ( 0 0), 2.2% complete
778
working on shell pair ( 3 2), 11.1% complete
779
working on shell pair ( 5 1), 20.0% complete
780
working on shell pair ( 6 3), 28.9% complete
781
working on shell pair ( 7 4), 37.8% complete
782
working on shell pair ( 8 4), 46.7% complete
783
working on shell pair ( 9 3), 55.6% complete
784
working on shell pair ( 10 1), 64.4% complete
785
working on shell pair ( 10 9), 73.3% complete
786
working on shell pair ( 11 6), 82.2% complete
787
working on shell pair ( 12 2), 91.1% complete
788
working on shell pair ( 12 10), 100.0% complete
789
End of loop over shells
794
Begin third and fourth q.b.t.
795
working on shell pair ( 0 0), 2.2% complete
796
working on shell pair ( 3 2), 11.1% complete
797
working on shell pair ( 5 1), 20.0% complete
798
working on shell pair ( 6 3), 28.9% complete
799
working on shell pair ( 7 4), 37.8% complete
800
working on shell pair ( 8 4), 46.7% complete
801
working on shell pair ( 9 3), 55.6% complete
802
working on shell pair ( 10 1), 64.4% complete
803
working on shell pair ( 10 9), 73.3% complete
804
working on shell pair ( 11 6), 82.2% complete
805
working on shell pair ( 12 2), 91.1% complete
806
working on shell pair ( 12 10), 100.0% complete
807
End of third and fourth q.b.t.
810
Largest first order coefficients (unique):
811
1 -0.04497741 5 A 5 A -> 11 A 11 A (+-+-)
812
2 -0.03600678 4 A 4 A -> 10 A 10 A (+-+-)
813
3 -0.03055692 5 A 4 A -> 11 A 10 A (+-+-)
814
4 -0.02770880 3 A 3 A -> 8 A 8 A (+-+-)
815
5 -0.02558971 5 A 4 A -> 11 A 10 A (++++)
816
6 0.02468486 5 A 3 A -> 11 A 12 A (+-+-)
817
7 -0.02432583 3 A 3 A -> 12 A 12 A (+-+-)
818
8 -0.02228397 4 A 4 A -> 8 A 8 A (+-+-)
819
9 0.02143561 4 A 3 A -> 10 A 12 A (+-+-)
820
10 -0.02108051 5 A 3 A -> 12 A 11 A (++++)
822
RHF energy [au]: -76.046299457311
823
MP2 correlation energy [au]: -0.236596390532
824
MP2 energy [au]: -76.282895847843
827
S2 matrix 1-norm = 0.00659679
828
S2 matrix inf-norm = 0.02376013
829
S2 diagnostic = 0.00448787
831
Largest S2 values (unique determinants):
832
1 -0.00470577 4 A -> 6 A
833
2 -0.00448067 3 A -> 12 A
834
3 -0.00419474 3 A -> 7 A
835
4 0.00418055 5 A -> 27 A
836
5 -0.00416133 3 A -> 18 A
837
6 0.00389958 4 A -> 28 A
838
7 -0.00374206 3 A -> 29 A
839
8 -0.00351949 2 A -> 10 A
840
9 -0.00340647 3 A -> 21 A
841
10 -0.00333864 4 A -> 20 A
845
CPHF: iter = 1 rms(P) = 0.0045788397 eps = 0.0000000100
846
CPHF: iter = 2 rms(P) = 0.0021422380 eps = 0.0000000100
847
CPHF: iter = 3 rms(P) = 0.0003463289 eps = 0.0000000100
848
CPHF: iter = 4 rms(P) = 0.0000359508 eps = 0.0000000100
849
CPHF: iter = 5 rms(P) = 0.0000076701 eps = 0.0000000100
850
CPHF: iter = 6 rms(P) = 0.0000010751 eps = 0.0000000100
851
CPHF: iter = 7 rms(P) = 0.0000000778 eps = 0.0000000100
852
CPHF: iter = 8 rms(P) = 0.0000000075 eps = 0.0000000100
854
Total MP2 gradient [au]:
855
1 O -0.0000000000 -0.0000000000 -0.0000010795
856
2 H -0.0000009119 -0.0000000000 0.0000005398
857
3 H 0.0000009119 0.0000000000 0.0000005398
859
Max Gradient : 0.0000010795 0.0001000000 yes
860
Max Displacement : 0.0000019382 0.0001000000 yes
861
Gradient*Displace: 0.0000000000 0.0001000000 yes
863
All convergence criteria have been met.
864
The optimization has converged.
866
Value of the MolecularEnergy: -76.2828958478
870
value_accuracy = 8.247580e-07 (1.000000e-06) (computed)
871
gradient_accuracy = 0.000000e+00 (4.622720e-08) (computed)
872
hessian_accuracy = 0.000000e+00 (1.000000e-04)
874
Molecular Coordinates:
875
IntMolecularCoor Parameters:
881
symmetry_tolerance = 1.000000e-05
882
simple_tolerance = 1.000000e-03
883
coordinate_tolerance = 1.000000e-07
884
have_fixed_values = 0
885
max_update_steps = 100
886
max_update_disp = 0.500000
887
have_fixed_values = 0
889
Molecular formula: H2O
890
molecule<Molecule>: (
893
{ n atoms geometry }={
894
1 O [ -0.0000000000 -0.0000000000 0.3993894871]
895
2 H [ 0.7465910399 0.0000000000 -0.1996947435]
896
3 H [ -0.7465910399 0.0000000000 -0.1996947435]
900
15.99491 1.00783 1.00783
903
STRE s1 0.95724 1 2 O-H
904
STRE s2 0.95724 1 3 O-H
906
BEND b1 102.51106 2 1 3 H-O-H
908
SymmMolecularCoor Parameters:
909
change_coordinates = no
910
transform_hessian = yes
911
max_kappa2 = 10.000000
918
Reference Wavefunction:
920
value_accuracy = 8.247580e-09 (1.000000e-08) (computed)
921
gradient_accuracy = 0.000000e+00 (1.000000e-06)
922
hessian_accuracy = 0.000000e+00 (1.000000e-04)
925
Molecular formula: H2O
926
molecule<Molecule>: (
929
{ n atoms geometry }={
930
1 O [ -0.0000000000 -0.0000000000 0.3993894871]
931
2 H [ 0.7465910399 0.0000000000 -0.1996947435]
932
3 H [ -0.7465910399 0.0000000000 -0.1996947435]
936
15.99491 1.00783 1.00783
945
density_reset_frequency = 10
946
level_shift = 0.000000
954
The following keywords in "h2o_mp2006311gssc1opt.in" were ignored:
955
mpqc:mole:reference:guess_wavefunction:multiplicity
956
mpqc:mole:reference:multiplicity
963
make_gmat for Laj: 0.35 0.43
965
Pab and Wab: 0.00 0.00
966
Pkj and Wkj: 0.16 0.13
967
make_gmat for Wkj: 0.08 0.07
971
hcore contrib.: 0.10 0.10
972
mp2 passes: 2.29 2.36
976
3.qbt+4.qbt+non-sep contrib.: 1.15 1.22
978
Pab and Wab: 0.07 0.08
979
Pkj and Wkj: 0.02 0.02
980
Waj and Laj: 0.03 0.02
981
compute ecorr: 0.02 0.01
982
divide (ia|jb)'s: 0.00 0.00
983
erep+1.qt+2.qt: 0.90 0.91
984
overlap contrib.: 0.04 0.03
985
sep 2PDM contrib.: 0.75 0.98
993
start thread: 0.87 0.86
994
stop thread: 0.00 0.10
996
local data: 0.03 0.01
1007
start thread: 0.00 0.00
1008
stop thread: 0.00 0.00
1009
init pmax: 0.00 0.00
1010
local data: 0.00 0.00
1016
End Time: Sat Apr 6 13:33:57 2002