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 13:35:54 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/6-31gS.kv.
22
Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.
24
CLSCF::init: total charge = 0
26
Starting from core Hamiltonian guess
28
Using symmetric orthogonalization.
30
Maximum orthogonalization residual = 1.9104
31
Minimum orthogonalization residual = 0.344888
35
CLSCF::init: total charge = 0
37
Projecting guess wavefunction into the present basis set
39
SCF::compute: energy accuracy = 1.0000000e-06
41
integral intermediate storage = 31876 bytes
42
integral cache = 31967676 bytes
43
nuclear repulsion energy = 9.1571164588
46
iter 1 energy = -74.6468200575 delta = 7.47315e-01
48
iter 2 energy = -74.9403205745 delta = 2.28186e-01
50
iter 3 energy = -74.9595588694 delta = 6.73664e-02
52
iter 4 energy = -74.9606496999 delta = 1.99313e-02
54
iter 5 energy = -74.9607021286 delta = 4.63824e-03
56
iter 6 energy = -74.9607024815 delta = 3.51696e-04
58
iter 7 energy = -74.9607024827 delta = 2.28520e-05
60
HOMO is 1 B2 = -0.386942
61
LUMO is 4 A1 = 0.592900
63
total scf energy = -74.9607024827
65
Projecting the guess density.
67
The number of electrons in the guess density = 10
68
Using symmetric orthogonalization.
70
Maximum orthogonalization residual = 4.65234
71
Minimum orthogonalization residual = 0.0224451
72
The number of electrons in the projected density = 9.95775
80
matrixkit = <ReplSCMatrixKit>
81
filename = h2omp2_mp210631gsc2vopt
82
restart_file = h2omp2_mp210631gsc2vopt.ckpt
93
Entered memgrp based MP2 routine
95
Memory available per node: 32000000 Bytes
96
Static memory used per node: 9696 Bytes
97
Total memory used per node: 133488 Bytes
98
Memory required for one pass: 133488 Bytes
99
Minimum memory required: 56880 Bytes
101
npass rest nbasis nshell nfuncmax
106
SCF::compute: energy accuracy = 1.0000000e-08
108
integral intermediate storage = 236328 bytes
109
integral cache = 31760632 bytes
110
nuclear repulsion energy = 9.1571164588
113
iter 1 energy = -75.8312052141 delta = 2.13006e-01
115
iter 2 energy = -75.9878207300 delta = 5.78322e-02
117
iter 3 energy = -76.0050760043 delta = 1.50303e-02
119
iter 4 energy = -76.0095370808 delta = 6.94368e-03
121
iter 5 energy = -76.0098496950 delta = 2.33236e-03
123
iter 6 energy = -76.0098614083 delta = 5.22468e-04
125
iter 7 energy = -76.0098615983 delta = 5.73966e-05
127
iter 8 energy = -76.0098616150 delta = 1.91130e-05
129
iter 9 energy = -76.0098616160 delta = 4.72657e-06
131
iter 10 energy = -76.0098616161 delta = 1.30723e-06
133
iter 11 energy = -76.0098616161 delta = 1.40231e-07
135
iter 12 energy = -76.0098616161 delta = 2.86889e-08
137
HOMO is 1 B2 = -0.495585
138
LUMO is 4 A1 = 0.210597
140
total scf energy = -76.0098616161
142
Memory used for integral intermediates: 823288 Bytes
143
Memory used for integral storage: 15531308 Bytes
144
Size of global distributed array: 57760 Bytes
146
Begin loop over shells (erep, 1.+2. q.t.)
147
working on shell pair ( 0 0), 5.6% complete
148
working on shell pair ( 1 1), 11.1% complete
149
working on shell pair ( 2 1), 16.7% complete
150
working on shell pair ( 3 0), 22.2% complete
151
working on shell pair ( 3 2), 27.8% complete
152
working on shell pair ( 4 0), 33.3% complete
153
working on shell pair ( 4 2), 38.9% complete
154
working on shell pair ( 4 4), 44.4% complete
155
working on shell pair ( 5 1), 50.0% complete
156
working on shell pair ( 5 3), 55.6% complete
157
working on shell pair ( 5 5), 61.1% complete
158
working on shell pair ( 6 1), 66.7% complete
159
working on shell pair ( 6 3), 72.2% complete
160
working on shell pair ( 6 5), 77.8% complete
161
working on shell pair ( 7 0), 83.3% complete
162
working on shell pair ( 7 2), 88.9% complete
163
working on shell pair ( 7 4), 94.4% complete
164
working on shell pair ( 7 6), 100.0% complete
165
End of loop over shells
170
Begin third and fourth q.b.t.
171
working on shell pair ( 0 0), 5.6% complete
172
working on shell pair ( 1 1), 11.1% complete
173
working on shell pair ( 2 1), 16.7% complete
174
working on shell pair ( 3 0), 22.2% complete
175
working on shell pair ( 3 2), 27.8% complete
176
working on shell pair ( 4 0), 33.3% complete
177
working on shell pair ( 4 2), 38.9% complete
178
working on shell pair ( 4 4), 44.4% complete
179
working on shell pair ( 5 1), 50.0% complete
180
working on shell pair ( 5 3), 55.6% complete
181
working on shell pair ( 5 5), 61.1% complete
182
working on shell pair ( 6 1), 66.7% complete
183
working on shell pair ( 6 3), 72.2% complete
184
working on shell pair ( 6 5), 77.8% complete
185
working on shell pair ( 7 0), 83.3% complete
186
working on shell pair ( 7 2), 88.9% complete
187
working on shell pair ( 7 4), 94.4% complete
188
working on shell pair ( 7 6), 100.0% complete
189
End of third and fourth q.b.t.
192
Largest first order coefficients (unique):
193
1 -0.04780278 1 B2 1 B2 -> 2 B2 2 B2 (+-+-)
194
2 -0.03776445 3 A1 3 A1 -> 6 A1 6 A1 (+-+-)
195
3 -0.03250484 1 B1 1 B1 -> 2 B1 2 B1 (+-+-)
196
4 -0.03197563 1 B2 3 A1 -> 2 B2 6 A1 (+-+-)
197
5 -0.02778214 1 B2 3 A1 -> 2 B2 6 A1 (++++)
198
6 -0.02666217 1 B2 1 B1 -> 2 B2 4 B1 (+-+-)
199
7 -0.02637247 1 B1 1 B1 -> 4 B1 4 B1 (+-+-)
200
8 -0.02546470 1 B2 1 B1 -> 2 B2 2 B1 (+-+-)
201
9 -0.02386922 3 A1 1 B1 -> 6 A1 4 B1 (+-+-)
202
10 -0.02362178 1 B1 1 B1 -> 3 B1 3 B1 (+-+-)
204
RHF energy [au]: -76.009861616070
205
MP2 correlation energy [au]: -0.186118426097
206
MP2 energy [au]: -76.195980042167
209
S2 matrix 1-norm = 0.00779612
210
S2 matrix inf-norm = 0.01368050
211
S2 diagnostic = 0.00444705
213
Largest S2 values (unique determinants):
214
1 0.00578560 3 A1 -> 4 A1
215
2 0.00556572 1 B2 -> 2 B2
216
3 -0.00533029 1 B1 -> 4 B1
217
4 0.00397431 1 B1 -> 2 B1
218
5 0.00320049 2 A1 -> 6 A1
219
6 -0.00274926 1 B1 -> 5 B1
220
7 0.00251958 2 A1 -> 10 A1
221
8 0.00235177 3 A1 -> 5 A1
222
9 0.00220654 3 A1 -> 9 A1
223
10 -0.00201052 2 A1 -> 4 A1
227
CPHF: iter = 1 rms(P) = 0.0036356530 eps = 0.0000000100
228
CPHF: iter = 2 rms(P) = 0.0014999351 eps = 0.0000000100
229
CPHF: iter = 3 rms(P) = 0.0002052765 eps = 0.0000000100
230
CPHF: iter = 4 rms(P) = 0.0000298928 eps = 0.0000000100
231
CPHF: iter = 5 rms(P) = 0.0000057612 eps = 0.0000000100
232
CPHF: iter = 6 rms(P) = 0.0000006171 eps = 0.0000000100
233
CPHF: iter = 7 rms(P) = 0.0000000372 eps = 0.0000000100
234
CPHF: iter = 8 rms(P) = 0.0000000027 eps = 0.0000000100
236
Total MP2 gradient [au]:
237
1 O 0.0000000000 -0.0000000000 -0.0209361942
238
2 H 0.0002515184 -0.0000000000 0.0104680971
239
3 H -0.0002515184 0.0000000000 0.0104680971
241
Max Gradient : 0.0209361942 0.0001000000 no
242
Max Displacement : 0.0349921837 0.0001000000 no
243
Gradient*Displace: 0.0011080609 0.0001000000 no
245
taking step of size 0.062666
247
MBPT2: changing atomic coordinates:
248
Molecular formula: H2O
249
molecule<Molecule>: (
252
{ n atoms geometry }={
253
1 O [ 0.0000000000 -0.0000000000 0.3878900115]
254
2 H [ 0.7743438894 0.0000000000 -0.1939450057]
255
3 H [ -0.7743438894 -0.0000000000 -0.1939450057]
259
15.99491 1.00783 1.00783
260
Using symmetric orthogonalization.
262
Maximum orthogonalization residual = 4.6439
263
Minimum orthogonalization residual = 0.0227214
265
Entered memgrp based MP2 routine
267
Memory available per node: 32000000 Bytes
268
Static memory used per node: 9696 Bytes
269
Total memory used per node: 133488 Bytes
270
Memory required for one pass: 133488 Bytes
271
Minimum memory required: 56880 Bytes
273
npass rest nbasis nshell nfuncmax
278
SCF::compute: energy accuracy = 1.0000000e-08
280
integral intermediate storage = 236328 bytes
281
integral cache = 31760632 bytes
282
nuclear repulsion energy = 9.0832192106
284
Using symmetric orthogonalization.
286
Maximum orthogonalization residual = 4.6439
287
Minimum orthogonalization residual = 0.0227214
289
iter 1 energy = -76.0090746101 delta = 2.09267e-01
291
iter 2 energy = -76.0097198005 delta = 4.09817e-03
293
iter 3 energy = -76.0097656740 delta = 9.90065e-04
295
iter 4 energy = -76.0097746120 delta = 3.43556e-04
297
iter 5 energy = -76.0097764147 delta = 1.75544e-04
299
iter 6 energy = -76.0097766295 delta = 8.27867e-05
301
iter 7 energy = -76.0097766308 delta = 5.79633e-06
303
iter 8 energy = -76.0097766308 delta = 1.06364e-06
305
iter 9 energy = -76.0097766308 delta = 1.47073e-07
307
iter 10 energy = -76.0097766308 delta = 5.16878e-08
309
iter 11 energy = -76.0097766308 delta = 1.15640e-08
311
HOMO is 1 B2 = -0.496440
312
LUMO is 4 A1 = 0.208448
314
total scf energy = -76.0097766308
316
Memory used for integral intermediates: 823288 Bytes
317
Memory used for integral storage: 15531308 Bytes
318
Size of global distributed array: 57760 Bytes
320
Begin loop over shells (erep, 1.+2. q.t.)
321
working on shell pair ( 0 0), 5.6% complete
322
working on shell pair ( 1 1), 11.1% complete
323
working on shell pair ( 2 1), 16.7% complete
324
working on shell pair ( 3 0), 22.2% complete
325
working on shell pair ( 3 2), 27.8% complete
326
working on shell pair ( 4 0), 33.3% complete
327
working on shell pair ( 4 2), 38.9% complete
328
working on shell pair ( 4 4), 44.4% complete
329
working on shell pair ( 5 1), 50.0% complete
330
working on shell pair ( 5 3), 55.6% complete
331
working on shell pair ( 5 5), 61.1% complete
332
working on shell pair ( 6 1), 66.7% complete
333
working on shell pair ( 6 3), 72.2% complete
334
working on shell pair ( 6 5), 77.8% complete
335
working on shell pair ( 7 0), 83.3% complete
336
working on shell pair ( 7 2), 88.9% complete
337
working on shell pair ( 7 4), 94.4% complete
338
working on shell pair ( 7 6), 100.0% complete
339
End of loop over shells
344
Begin third and fourth q.b.t.
345
working on shell pair ( 0 0), 5.6% complete
346
working on shell pair ( 1 1), 11.1% complete
347
working on shell pair ( 2 1), 16.7% complete
348
working on shell pair ( 3 0), 22.2% complete
349
working on shell pair ( 3 2), 27.8% complete
350
working on shell pair ( 4 0), 33.3% complete
351
working on shell pair ( 4 2), 38.9% complete
352
working on shell pair ( 4 4), 44.4% complete
353
working on shell pair ( 5 1), 50.0% complete
354
working on shell pair ( 5 3), 55.6% complete
355
working on shell pair ( 5 5), 61.1% complete
356
working on shell pair ( 6 1), 66.7% complete
357
working on shell pair ( 6 3), 72.2% complete
358
working on shell pair ( 6 5), 77.8% complete
359
working on shell pair ( 7 0), 83.3% complete
360
working on shell pair ( 7 2), 88.9% complete
361
working on shell pair ( 7 4), 94.4% complete
362
working on shell pair ( 7 6), 100.0% complete
363
End of third and fourth q.b.t.
366
Largest first order coefficients (unique):
367
1 -0.04778752 1 B2 1 B2 -> 2 B2 2 B2 (+-+-)
368
2 -0.03569269 3 A1 3 A1 -> 6 A1 6 A1 (+-+-)
369
3 -0.03397578 1 B1 1 B1 -> 2 B1 2 B1 (+-+-)
370
4 -0.03074816 1 B2 3 A1 -> 2 B2 6 A1 (+-+-)
371
5 -0.02703652 1 B2 3 A1 -> 2 B2 6 A1 (++++)
372
6 -0.02672500 1 B2 1 B1 -> 2 B2 4 B1 (+-+-)
373
7 -0.02641746 1 B1 1 B1 -> 4 B1 4 B1 (+-+-)
374
8 -0.02583897 1 B2 1 B1 -> 2 B2 2 B1 (+-+-)
375
9 -0.02393456 1 B1 1 B1 -> 3 B1 3 B1 (+-+-)
376
10 -0.02341129 3 A1 1 B1 -> 6 A1 4 B1 (+-+-)
378
RHF energy [au]: -76.009776630826
379
MP2 correlation energy [au]: -0.186940571475
380
MP2 energy [au]: -76.196717202301
383
S2 matrix 1-norm = 0.00775908
384
S2 matrix inf-norm = 0.01397374
385
S2 diagnostic = 0.00455148
387
Largest S2 values (unique determinants):
388
1 0.00603723 3 A1 -> 4 A1
389
2 0.00564889 1 B2 -> 2 B2
390
3 -0.00557156 1 B1 -> 4 B1
391
4 0.00394032 1 B1 -> 2 B1
392
5 -0.00320358 2 A1 -> 6 A1
393
6 -0.00285725 1 B1 -> 5 B1
394
7 -0.00251574 2 A1 -> 10 A1
395
8 0.00239561 3 A1 -> 5 A1
396
9 0.00230256 3 A1 -> 9 A1
397
10 0.00195712 3 A1 -> 7 A1
401
CPHF: iter = 1 rms(P) = 0.0035887737 eps = 0.0000000100
402
CPHF: iter = 2 rms(P) = 0.0014808902 eps = 0.0000000100
403
CPHF: iter = 3 rms(P) = 0.0002173168 eps = 0.0000000100
404
CPHF: iter = 4 rms(P) = 0.0000316887 eps = 0.0000000100
405
CPHF: iter = 5 rms(P) = 0.0000060035 eps = 0.0000000100
406
CPHF: iter = 6 rms(P) = 0.0000006764 eps = 0.0000000100
407
CPHF: iter = 7 rms(P) = 0.0000000407 eps = 0.0000000100
408
CPHF: iter = 8 rms(P) = 0.0000000028 eps = 0.0000000100
410
Total MP2 gradient [au]:
411
1 O 0.0000000000 -0.0000000000 -0.0046668071
412
2 H 0.0030929864 -0.0000000000 0.0023334036
413
3 H -0.0030929864 0.0000000000 0.0023334036
415
Max Gradient : 0.0046668071 0.0001000000 no
416
Max Displacement : 0.0267111155 0.0001000000 no
417
Gradient*Displace: 0.0003082129 0.0001000000 no
419
taking step of size 0.044502
421
MBPT2: changing atomic coordinates:
422
Molecular formula: H2O
423
molecule<Molecule>: (
426
{ n atoms geometry }={
427
1 O [ -0.0000000000 0.0000000000 0.3986984073]
428
2 H [ 0.7602089748 0.0000000000 -0.1993492036]
429
3 H [ -0.7602089748 -0.0000000000 -0.1993492036]
433
15.99491 1.00783 1.00783
434
Using symmetric orthogonalization.
436
Maximum orthogonalization residual = 4.65604
437
Minimum orthogonalization residual = 0.022651
439
Entered memgrp based MP2 routine
441
Memory available per node: 32000000 Bytes
442
Static memory used per node: 9696 Bytes
443
Total memory used per node: 133488 Bytes
444
Memory required for one pass: 133488 Bytes
445
Minimum memory required: 56880 Bytes
447
npass rest nbasis nshell nfuncmax
452
SCF::compute: energy accuracy = 1.0000000e-08
454
integral intermediate storage = 236328 bytes
455
integral cache = 31760632 bytes
456
nuclear repulsion energy = 9.1015323925
458
Using symmetric orthogonalization.
460
Maximum orthogonalization residual = 4.65604
461
Minimum orthogonalization residual = 0.022651
463
iter 1 energy = -76.0095979278 delta = 2.09659e-01
465
iter 2 energy = -76.0098755863 delta = 2.20170e-03
467
iter 3 energy = -76.0098891644 delta = 5.21452e-04
469
iter 4 energy = -76.0098903433 delta = 1.34384e-04
471
iter 5 energy = -76.0098906126 delta = 5.56906e-05
473
iter 6 energy = -76.0098906861 delta = 4.88647e-05
475
iter 7 energy = -76.0098906864 delta = 2.62233e-06
477
iter 8 energy = -76.0098906864 delta = 2.86824e-07
479
iter 9 energy = -76.0098906864 delta = 2.92615e-08
481
HOMO is 1 B2 = -0.497603
482
LUMO is 4 A1 = 0.208440
484
total scf energy = -76.0098906864
486
Memory used for integral intermediates: 823288 Bytes
487
Memory used for integral storage: 15531308 Bytes
488
Size of global distributed array: 57760 Bytes
490
Begin loop over shells (erep, 1.+2. q.t.)
491
working on shell pair ( 0 0), 5.6% complete
492
working on shell pair ( 1 1), 11.1% complete
493
working on shell pair ( 2 1), 16.7% complete
494
working on shell pair ( 3 0), 22.2% complete
495
working on shell pair ( 3 2), 27.8% complete
496
working on shell pair ( 4 0), 33.3% complete
497
working on shell pair ( 4 2), 38.9% complete
498
working on shell pair ( 4 4), 44.4% complete
499
working on shell pair ( 5 1), 50.0% complete
500
working on shell pair ( 5 3), 55.6% complete
501
working on shell pair ( 5 5), 61.1% complete
502
working on shell pair ( 6 1), 66.7% complete
503
working on shell pair ( 6 3), 72.2% complete
504
working on shell pair ( 6 5), 77.8% complete
505
working on shell pair ( 7 0), 83.3% complete
506
working on shell pair ( 7 2), 88.9% complete
507
working on shell pair ( 7 4), 94.4% complete
508
working on shell pair ( 7 6), 100.0% complete
509
End of loop over shells
514
Begin third and fourth q.b.t.
515
working on shell pair ( 0 0), 5.6% complete
516
working on shell pair ( 1 1), 11.1% complete
517
working on shell pair ( 2 1), 16.7% complete
518
working on shell pair ( 3 0), 22.2% complete
519
working on shell pair ( 3 2), 27.8% complete
520
working on shell pair ( 4 0), 33.3% complete
521
working on shell pair ( 4 2), 38.9% complete
522
working on shell pair ( 4 4), 44.4% complete
523
working on shell pair ( 5 1), 50.0% complete
524
working on shell pair ( 5 3), 55.6% complete
525
working on shell pair ( 5 5), 61.1% complete
526
working on shell pair ( 6 1), 66.7% complete
527
working on shell pair ( 6 3), 72.2% complete
528
working on shell pair ( 6 5), 77.8% complete
529
working on shell pair ( 7 0), 83.3% complete
530
working on shell pair ( 7 2), 88.9% complete
531
working on shell pair ( 7 4), 94.4% complete
532
working on shell pair ( 7 6), 100.0% complete
533
End of third and fourth q.b.t.
536
Largest first order coefficients (unique):
537
1 -0.04776573 1 B2 1 B2 -> 2 B2 2 B2 (+-+-)
538
2 -0.03439018 1 B1 1 B1 -> 2 B1 2 B1 (+-+-)
539
3 -0.03006392 3 A1 3 A1 -> 6 A1 6 A1 (+-+-)
540
4 -0.02728307 1 B2 3 A1 -> 2 B2 6 A1 (+-+-)
541
5 -0.02681760 1 B2 1 B1 -> 2 B2 4 B1 (+-+-)
542
6 -0.02661975 1 B1 1 B1 -> 4 B1 4 B1 (+-+-)
543
7 -0.02591030 1 B2 1 B1 -> 2 B2 2 B1 (+-+-)
544
8 -0.02463780 1 B2 3 A1 -> 2 B2 6 A1 (++++)
545
9 -0.02402026 1 B1 1 B1 -> 3 B1 3 B1 (+-+-)
546
10 -0.02331849 1 B2 1 B1 -> 2 B2 2 B1 (++++)
548
RHF energy [au]: -76.009890686361
549
MP2 correlation energy [au]: -0.186948540405
550
MP2 energy [au]: -76.196839226766
553
S2 matrix 1-norm = 0.00766270
554
S2 matrix inf-norm = 0.01403759
555
S2 diagnostic = 0.00457158
557
Largest S2 values (unique determinants):
558
1 -0.00607853 3 A1 -> 4 A1
559
2 0.00567839 1 B2 -> 2 B2
560
3 -0.00560368 1 B1 -> 4 B1
561
4 0.00400174 1 B1 -> 2 B1
562
5 -0.00286351 1 B1 -> 5 B1
563
6 0.00283770 2 A1 -> 6 A1
564
7 0.00249983 2 A1 -> 10 A1
565
8 0.00241998 3 A1 -> 5 A1
566
9 -0.00230436 3 A1 -> 9 A1
567
10 0.00223399 2 A1 -> 5 A1
571
CPHF: iter = 1 rms(P) = 0.0035683499 eps = 0.0000000100
572
CPHF: iter = 2 rms(P) = 0.0014672632 eps = 0.0000000100
573
CPHF: iter = 3 rms(P) = 0.0002198946 eps = 0.0000000100
574
CPHF: iter = 4 rms(P) = 0.0000321098 eps = 0.0000000100
575
CPHF: iter = 5 rms(P) = 0.0000061097 eps = 0.0000000100
576
CPHF: iter = 6 rms(P) = 0.0000006895 eps = 0.0000000100
577
CPHF: iter = 7 rms(P) = 0.0000000411 eps = 0.0000000100
578
CPHF: iter = 8 rms(P) = 0.0000000028 eps = 0.0000000100
580
Total MP2 gradient [au]:
581
1 O -0.0000000000 -0.0000000000 -0.0008958377
582
2 H -0.0017319051 -0.0000000000 0.0004479188
583
3 H 0.0017319051 0.0000000000 0.0004479188
585
Max Gradient : 0.0017319051 0.0001000000 no
586
Max Displacement : 0.0058908453 0.0001000000 no
587
Gradient*Displace: 0.0000181826 0.0001000000 yes
589
taking step of size 0.007523
591
MBPT2: changing atomic coordinates:
592
Molecular formula: H2O
593
molecule<Molecule>: (
596
{ n atoms geometry }={
597
1 O [ -0.0000000000 0.0000000000 0.3978232873]
598
2 H [ 0.7633262761 0.0000000000 -0.1989116437]
599
3 H [ -0.7633262761 -0.0000000000 -0.1989116437]
603
15.99491 1.00783 1.00783
604
Using symmetric orthogonalization.
606
Maximum orthogonalization residual = 4.65097
607
Minimum orthogonalization residual = 0.0227145
609
Entered memgrp based MP2 routine
611
Memory available per node: 32000000 Bytes
612
Static memory used per node: 9696 Bytes
613
Total memory used per node: 133488 Bytes
614
Memory required for one pass: 133488 Bytes
615
Minimum memory required: 56880 Bytes
617
npass rest nbasis nshell nfuncmax
622
SCF::compute: energy accuracy = 1.0000000e-08
624
integral intermediate storage = 236328 bytes
625
integral cache = 31760632 bytes
626
nuclear repulsion energy = 9.0852680125
628
Using symmetric orthogonalization.
630
Maximum orthogonalization residual = 4.65097
631
Minimum orthogonalization residual = 0.0227145
633
iter 1 energy = -76.0097690471 delta = 2.09998e-01
635
iter 2 energy = -76.0097794776 delta = 3.56234e-04
637
iter 3 energy = -76.0097798522 delta = 8.11472e-05
639
iter 4 energy = -76.0097799123 delta = 2.53834e-05
641
iter 5 energy = -76.0097799192 delta = 9.19176e-06
643
iter 6 energy = -76.0097799201 delta = 4.16252e-06
645
iter 7 energy = -76.0097799201 delta = 8.10625e-07
647
iter 8 energy = -76.0097799201 delta = 1.67881e-07
649
iter 9 energy = -76.0097799201 delta = 4.80062e-08
651
HOMO is 1 B2 = -0.497350
652
LUMO is 4 A1 = 0.208131
654
total scf energy = -76.0097799201
656
Memory used for integral intermediates: 823288 Bytes
657
Memory used for integral storage: 15531308 Bytes
658
Size of global distributed array: 57760 Bytes
660
Begin loop over shells (erep, 1.+2. q.t.)
661
working on shell pair ( 0 0), 5.6% complete
662
working on shell pair ( 1 1), 11.1% complete
663
working on shell pair ( 2 1), 16.7% complete
664
working on shell pair ( 3 0), 22.2% complete
665
working on shell pair ( 3 2), 27.8% complete
666
working on shell pair ( 4 0), 33.3% complete
667
working on shell pair ( 4 2), 38.9% complete
668
working on shell pair ( 4 4), 44.4% complete
669
working on shell pair ( 5 1), 50.0% complete
670
working on shell pair ( 5 3), 55.6% complete
671
working on shell pair ( 5 5), 61.1% complete
672
working on shell pair ( 6 1), 66.7% complete
673
working on shell pair ( 6 3), 72.2% complete
674
working on shell pair ( 6 5), 77.8% complete
675
working on shell pair ( 7 0), 83.3% complete
676
working on shell pair ( 7 2), 88.9% complete
677
working on shell pair ( 7 4), 94.4% complete
678
working on shell pair ( 7 6), 100.0% complete
679
End of loop over shells
684
Begin third and fourth q.b.t.
685
working on shell pair ( 0 0), 5.6% complete
686
working on shell pair ( 1 1), 11.1% complete
687
working on shell pair ( 2 1), 16.7% complete
688
working on shell pair ( 3 0), 22.2% complete
689
working on shell pair ( 3 2), 27.8% complete
690
working on shell pair ( 4 0), 33.3% complete
691
working on shell pair ( 4 2), 38.9% complete
692
working on shell pair ( 4 4), 44.4% complete
693
working on shell pair ( 5 1), 50.0% complete
694
working on shell pair ( 5 3), 55.6% complete
695
working on shell pair ( 5 5), 61.1% complete
696
working on shell pair ( 6 1), 66.7% complete
697
working on shell pair ( 6 3), 72.2% complete
698
working on shell pair ( 6 5), 77.8% complete
699
working on shell pair ( 7 0), 83.3% complete
700
working on shell pair ( 7 2), 88.9% complete
701
working on shell pair ( 7 4), 94.4% complete
702
working on shell pair ( 7 6), 100.0% complete
703
End of third and fourth q.b.t.
706
Largest first order coefficients (unique):
707
1 -0.04777060 1 B2 1 B2 -> 2 B2 2 B2 (+-+-)
708
2 -0.03447085 1 B1 1 B1 -> 2 B1 2 B1 (+-+-)
709
3 -0.03161144 3 A1 3 A1 -> 6 A1 6 A1 (+-+-)
710
4 -0.02825973 1 B2 3 A1 -> 2 B2 6 A1 (+-+-)
711
5 -0.02679821 1 B2 1 B1 -> 2 B2 4 B1 (+-+-)
712
6 -0.02656328 1 B1 1 B1 -> 4 B1 4 B1 (+-+-)
713
7 -0.02593984 1 B2 1 B1 -> 2 B2 2 B1 (+-+-)
714
8 -0.02534346 1 B2 3 A1 -> 2 B2 6 A1 (++++)
715
9 -0.02403106 1 B1 1 B1 -> 3 B1 3 B1 (+-+-)
716
10 -0.02334818 1 B2 1 B1 -> 2 B2 2 B1 (++++)
718
RHF energy [au]: -76.009779920119
719
MP2 correlation energy [au]: -0.187067810458
720
MP2 energy [au]: -76.196847730577
723
S2 matrix 1-norm = 0.00768541
724
S2 matrix inf-norm = 0.01405889
725
S2 diagnostic = 0.00458055
727
Largest S2 values (unique determinants):
728
1 -0.00609882 3 A1 -> 4 A1
729
2 0.00568070 1 B2 -> 2 B2
730
3 -0.00562721 1 B1 -> 4 B1
731
4 0.00398029 1 B1 -> 2 B1
732
5 0.00295792 2 A1 -> 6 A1
733
6 -0.00287705 1 B1 -> 5 B1
734
7 0.00250443 2 A1 -> 10 A1
735
8 0.00242072 3 A1 -> 5 A1
736
9 -0.00231750 3 A1 -> 9 A1
737
10 0.00207885 2 A1 -> 5 A1
741
CPHF: iter = 1 rms(P) = 0.0035688913 eps = 0.0000000100
742
CPHF: iter = 2 rms(P) = 0.0014674850 eps = 0.0000000100
743
CPHF: iter = 3 rms(P) = 0.0002207841 eps = 0.0000000100
744
CPHF: iter = 4 rms(P) = 0.0000322061 eps = 0.0000000100
745
CPHF: iter = 5 rms(P) = 0.0000061087 eps = 0.0000000100
746
CPHF: iter = 6 rms(P) = 0.0000006942 eps = 0.0000000100
747
CPHF: iter = 7 rms(P) = 0.0000000414 eps = 0.0000000100
748
CPHF: iter = 8 rms(P) = 0.0000000028 eps = 0.0000000100
750
Total MP2 gradient [au]:
751
1 O 0.0000000000 -0.0000000000 0.0002194294
752
2 H 0.0001446571 -0.0000000000 -0.0001097147
753
3 H -0.0001446571 0.0000000000 -0.0001097147
755
Max Gradient : 0.0002194294 0.0001000000 no
756
Max Displacement : 0.0002226901 0.0001000000 no
757
Gradient*Displace: 0.0000001340 0.0001000000 yes
759
taking step of size 0.000545
761
MBPT2: changing atomic coordinates:
762
Molecular formula: H2O
763
molecule<Molecule>: (
766
{ n atoms geometry }={
767
1 O [ -0.0000000000 0.0000000000 0.3977054448]
768
2 H [ 0.7632152979 0.0000000000 -0.1988527224]
769
3 H [ -0.7632152979 -0.0000000000 -0.1988527224]
773
15.99491 1.00783 1.00783
774
Using symmetric orthogonalization.
776
Maximum orthogonalization residual = 4.6514
777
Minimum orthogonalization residual = 0.0227072
779
Entered memgrp based MP2 routine
781
Memory available per node: 32000000 Bytes
782
Static memory used per node: 9696 Bytes
783
Total memory used per node: 133488 Bytes
784
Memory required for one pass: 133488 Bytes
785
Minimum memory required: 56880 Bytes
787
npass rest nbasis nshell nfuncmax
792
SCF::compute: energy accuracy = 1.0000000e-08
794
integral intermediate storage = 236328 bytes
795
integral cache = 31760632 bytes
796
nuclear repulsion energy = 9.0870892087
798
Using symmetric orthogonalization.
800
Maximum orthogonalization residual = 4.6514
801
Minimum orthogonalization residual = 0.0227072
803
iter 1 energy = -76.0097966554 delta = 2.09995e-01
805
iter 2 energy = -76.0097967360 delta = 4.50881e-05
807
iter 3 energy = -76.0097967417 delta = 1.05189e-05
809
iter 4 energy = -76.0097967432 delta = 4.29868e-06
811
iter 5 energy = -76.0097967433 delta = 1.51441e-06
813
iter 6 energy = -76.0097967434 delta = 7.92677e-07
815
iter 7 energy = -76.0097967434 delta = 7.52764e-08
817
iter 8 energy = -76.0097967434 delta = 1.40643e-08
819
HOMO is 1 B2 = -0.497359
820
LUMO is 4 A1 = 0.208176
822
total scf energy = -76.0097967434
824
Memory used for integral intermediates: 823288 Bytes
825
Memory used for integral storage: 15531308 Bytes
826
Size of global distributed array: 57760 Bytes
828
Begin loop over shells (erep, 1.+2. q.t.)
829
working on shell pair ( 0 0), 5.6% complete
830
working on shell pair ( 1 1), 11.1% complete
831
working on shell pair ( 2 1), 16.7% complete
832
working on shell pair ( 3 0), 22.2% complete
833
working on shell pair ( 3 2), 27.8% complete
834
working on shell pair ( 4 0), 33.3% complete
835
working on shell pair ( 4 2), 38.9% complete
836
working on shell pair ( 4 4), 44.4% complete
837
working on shell pair ( 5 1), 50.0% complete
838
working on shell pair ( 5 3), 55.6% complete
839
working on shell pair ( 5 5), 61.1% complete
840
working on shell pair ( 6 1), 66.7% complete
841
working on shell pair ( 6 3), 72.2% complete
842
working on shell pair ( 6 5), 77.8% complete
843
working on shell pair ( 7 0), 83.3% complete
844
working on shell pair ( 7 2), 88.9% complete
845
working on shell pair ( 7 4), 94.4% complete
846
working on shell pair ( 7 6), 100.0% complete
847
End of loop over shells
852
Begin third and fourth q.b.t.
853
working on shell pair ( 0 0), 5.6% complete
854
working on shell pair ( 1 1), 11.1% complete
855
working on shell pair ( 2 1), 16.7% complete
856
working on shell pair ( 3 0), 22.2% complete
857
working on shell pair ( 3 2), 27.8% complete
858
working on shell pair ( 4 0), 33.3% complete
859
working on shell pair ( 4 2), 38.9% complete
860
working on shell pair ( 4 4), 44.4% complete
861
working on shell pair ( 5 1), 50.0% complete
862
working on shell pair ( 5 3), 55.6% complete
863
working on shell pair ( 5 5), 61.1% complete
864
working on shell pair ( 6 1), 66.7% complete
865
working on shell pair ( 6 3), 72.2% complete
866
working on shell pair ( 6 5), 77.8% complete
867
working on shell pair ( 7 0), 83.3% complete
868
working on shell pair ( 7 2), 88.9% complete
869
working on shell pair ( 7 4), 94.4% complete
870
working on shell pair ( 7 6), 100.0% complete
871
End of third and fourth q.b.t.
874
Largest first order coefficients (unique):
875
1 -0.04777041 1 B2 1 B2 -> 2 B2 2 B2 (+-+-)
876
2 -0.03445045 1 B1 1 B1 -> 2 B1 2 B1 (+-+-)
877
3 -0.03153297 3 A1 3 A1 -> 6 A1 6 A1 (+-+-)
878
4 -0.02821297 1 B2 3 A1 -> 2 B2 6 A1 (+-+-)
879
5 -0.02679887 1 B2 1 B1 -> 2 B2 4 B1 (+-+-)
880
6 -0.02656664 1 B1 1 B1 -> 4 B1 4 B1 (+-+-)
881
7 -0.02593421 1 B2 1 B1 -> 2 B2 2 B1 (+-+-)
882
8 -0.02530951 1 B2 3 A1 -> 2 B2 6 A1 (++++)
883
9 -0.02402760 1 B1 1 B1 -> 3 B1 3 B1 (+-+-)
884
10 -0.02334267 1 B2 1 B1 -> 2 B2 2 B1 (++++)
886
RHF energy [au]: -76.009796743364
887
MP2 correlation energy [au]: -0.187051051363
888
MP2 energy [au]: -76.196847794727
891
S2 matrix 1-norm = 0.00768441
892
S2 matrix inf-norm = 0.01405449
893
S2 diagnostic = 0.00457885
895
Largest S2 values (unique determinants):
896
1 -0.00609511 3 A1 -> 4 A1
897
2 0.00567974 1 B2 -> 2 B2
898
3 -0.00562332 1 B1 -> 4 B1
899
4 0.00398172 1 B1 -> 2 B1
900
5 0.00295045 2 A1 -> 6 A1
901
6 -0.00287502 1 B1 -> 5 B1
902
7 0.00250415 2 A1 -> 10 A1
903
8 0.00242181 3 A1 -> 5 A1
904
9 -0.00231566 3 A1 -> 9 A1
905
10 0.00208670 2 A1 -> 5 A1
909
CPHF: iter = 1 rms(P) = 0.0035692392 eps = 0.0000000100
910
CPHF: iter = 2 rms(P) = 0.0014677531 eps = 0.0000000100
911
CPHF: iter = 3 rms(P) = 0.0002206020 eps = 0.0000000100
912
CPHF: iter = 4 rms(P) = 0.0000321832 eps = 0.0000000100
913
CPHF: iter = 5 rms(P) = 0.0000061067 eps = 0.0000000100
914
CPHF: iter = 6 rms(P) = 0.0000006932 eps = 0.0000000100
915
CPHF: iter = 7 rms(P) = 0.0000000414 eps = 0.0000000100
916
CPHF: iter = 8 rms(P) = 0.0000000028 eps = 0.0000000100
918
Total MP2 gradient [au]:
919
1 O -0.0000000000 -0.0000000000 -0.0000149024
920
2 H -0.0000026223 -0.0000000000 0.0000074512
921
3 H 0.0000026223 0.0000000000 0.0000074512
923
Max Gradient : 0.0000149024 0.0001000000 yes
924
Max Displacement : 0.0000306216 0.0001000000 yes
925
Gradient*Displace: 0.0000000006 0.0001000000 yes
927
All convergence criteria have been met.
928
The optimization has converged.
930
Value of the MolecularEnergy: -76.1968477947
934
value_accuracy = 1.610433e-07 (1.000000e-06) (computed)
935
gradient_accuracy = 0.000000e+00 (1.929164e-07) (computed)
936
hessian_accuracy = 0.000000e+00 (1.000000e-04)
938
Molecular Coordinates:
939
IntMolecularCoor Parameters:
945
symmetry_tolerance = 1.000000e-05
946
simple_tolerance = 1.000000e-03
947
coordinate_tolerance = 1.000000e-07
948
have_fixed_values = 0
949
max_update_steps = 100
950
max_update_disp = 0.500000
951
have_fixed_values = 0
953
Molecular formula: H2O
954
molecule<Molecule>: (
957
{ n atoms geometry }={
958
1 O [ -0.0000000000 0.0000000000 0.3977054448]
959
2 H [ 0.7632152979 0.0000000000 -0.1988527224]
960
3 H [ -0.7632152979 -0.0000000000 -0.1988527224]
964
15.99491 1.00783 1.00783
967
STRE s1 0.96870 1 2 O-H
968
STRE s2 0.96870 1 3 O-H
970
BEND b1 103.97492 2 1 3 H-O-H
972
SymmMolecularCoor Parameters:
973
change_coordinates = no
974
transform_hessian = yes
975
max_kappa2 = 10.000000
982
Reference Wavefunction:
984
value_accuracy = 1.610433e-09 (1.000000e-08) (computed)
985
gradient_accuracy = 0.000000e+00 (1.000000e-06)
986
hessian_accuracy = 0.000000e+00 (1.000000e-04)
989
Molecular formula: H2O
990
molecule<Molecule>: (
993
{ n atoms geometry }={
994
1 O [ -0.0000000000 0.0000000000 0.3977054448]
995
2 H [ 0.7632152979 0.0000000000 -0.1988527224]
996
3 H [ -0.7632152979 -0.0000000000 -0.1988527224]
1000
15.99491 1.00783 1.00783
1009
density_reset_frequency = 10
1010
level_shift = 0.000000
1018
The following keywords in "h2omp2_mp210631gsc2vopt.in" were ignored:
1019
mpqc:mole:reference:guess_wavefunction:multiplicity
1020
mpqc:mole:reference:multiplicity
1027
make_gmat for Laj: 0.07 0.11
1029
Pab and Wab: 0.00 0.00
1030
Pkj and Wkj: 0.06 0.05
1031
make_gmat for Wkj: 0.05 0.04
1035
hcore contrib.: 0.05 0.05
1036
mp2 passes: 0.49 0.55
1037
1. q.b.t.: 0.01 0.00
1038
2. q.b.t.: 0.01 0.00
1040
3.qbt+4.qbt+non-sep contrib.: 0.22 0.27
1042
Pab and Wab: 0.00 0.01
1043
Pkj and Wkj: 0.00 0.00
1044
Waj and Laj: 0.02 0.00
1045
compute ecorr: 0.00 0.00
1046
divide (ia|jb)'s: 0.00 0.00
1047
erep+1.qt+2.qt: 0.23 0.24
1048
overlap contrib.: 0.01 0.01
1049
sep 2PDM contrib.: 0.15 0.22
1057
start thread: 0.19 0.13
1058
stop thread: 0.00 0.01
1059
init pmax: 0.00 0.00
1060
local data: 0.00 0.01
1072
start thread: 0.00 0.00
1073
stop thread: 0.00 0.00
1074
init pmax: 0.00 0.00
1075
local data: 0.00 0.00
1080
End Time: Sat Apr 6 13:35:56 2002