1
Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.
3
MPQC: Massively Parallel Quantum Chemistry
4
Version 2.1.0-alpha-gcc3
6
Machine: i686-pc-linux-gnu
7
User: cljanss@aros.ca.sandia.gov
8
Start Time: Sat Apr 6 14:01:04 2002
10
Using ProcMessageGrp for message passing (number of nodes = 1).
11
Using PthreadThreadGrp for threading (number of threads = 2).
12
Using ProcMemoryGrp for distributed shared memory.
13
Total number of processors = 2
14
Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.
15
Molecule: setting point group to c2v
17
IntCoorGen: generated 3 coordinates.
18
Forming optimization coordinates:
19
SymmMolecularCoor::form_variable_coordinates()
20
expected 3 coordinates
21
found 2 variable coordinates
22
found 0 constant coordinates
23
Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-31gS.kv.
24
Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.
26
HSOSSCF::init: total charge = 0
28
Starting from core Hamiltonian guess
30
Using symmetric orthogonalization.
32
Maximum orthogonalization residual = 1.94235
33
Minimum orthogonalization residual = 0.275215
37
HSOSSCF::init: total charge = 0
39
Projecting guess wavefunction into the present basis set
41
SCF::compute: energy accuracy = 1.0000000e-06
43
nuclear repulsion energy = 6.0605491858
45
iter 1 energy = -38.1820699187 delta = 5.64824e-01
46
iter 2 energy = -38.4083575544 delta = 1.45984e-01
47
iter 3 energy = -38.4168336215 delta = 3.56591e-02
48
iter 4 energy = -38.4175716540 delta = 1.01929e-02
49
iter 5 energy = -38.4176486511 delta = 4.37691e-03
50
iter 6 energy = -38.4176552372 delta = 6.66000e-04
51
iter 7 energy = -38.4176560606 delta = 2.30956e-04
52
iter 8 energy = -38.4176560751 delta = 4.38489e-05
53
iter 9 energy = -38.4176560764 delta = 1.13693e-05
54
iter 10 energy = -38.4176560765 delta = 3.21030e-06
56
HOMO is 1 B1 = 0.003112
57
LUMO is 2 B2 = 0.704260
59
total scf energy = -38.4176560765
61
Projecting the guess density.
63
The number of electrons in the guess density = 8
64
Using symmetric orthogonalization.
66
Maximum orthogonalization residual = 4.63968
67
Minimum orthogonalization residual = 0.0296946
68
The number of electrons in the projected density = 7.9909
76
matrixkit = <ReplSCMatrixKit>
77
filename = input_rksch2
78
restart_file = input_rksch2.ckpt
89
SCF::compute: energy accuracy = 1.0000000e-06
91
Initializing ShellExtent
94
ave nsh/cell = 1.81848
96
nuclear repulsion energy = 6.0605491858
98
Total integration points = 4049
99
Integrated electron density error = -0.000044724621
100
iter 1 energy = -38.4525062305 delta = 1.79777e-01
101
Total integration points = 11317
102
Integrated electron density error = -0.000000985533
103
iter 2 energy = -38.5170918956 delta = 3.50152e-02
104
Total integration points = 11317
105
Integrated electron density error = -0.000000741841
106
iter 3 energy = -38.5205187054 delta = 8.97975e-03
107
Total integration points = 24639
108
Integrated electron density error = -0.000001535453
109
iter 4 energy = -38.5212195276 delta = 2.93539e-03
110
Total integration points = 24639
111
Integrated electron density error = -0.000001551850
112
iter 5 energy = -38.5212320152 delta = 5.25152e-04
113
Total integration points = 46071
114
Integrated electron density error = -0.000000047648
115
iter 6 energy = -38.5212337022 delta = 1.34258e-04
116
Total integration points = 46071
117
Integrated electron density error = -0.000000047666
118
iter 7 energy = -38.5212337540 delta = 3.11841e-05
119
Total integration points = 46071
120
Integrated electron density error = -0.000000047675
121
iter 8 energy = -38.5212337677 delta = 1.29812e-05
122
Total integration points = 46071
123
Integrated electron density error = -0.000000047677
124
iter 9 energy = -38.5212337686 delta = 3.61784e-06
126
HOMO is 1 B1 = -0.098757
127
LUMO is 4 A1 = 0.136937
129
total scf energy = -38.5212337686
131
SCF::compute: gradient accuracy = 1.0000000e-04
133
Initializing ShellExtent
136
ave nsh/cell = 1.81848
138
Total integration points = 46071
139
Integrated electron density error = -0.000000087909
141
1 C 0.0000000000 0.0000000002 -0.0436823762
142
2 H 0.0000000001 -0.0213229360 0.0218411880
143
3 H -0.0000000001 0.0213229358 0.0218411882
145
Max Gradient : 0.0436823762 0.0001000000 no
146
Max Displacement : 0.1471097774 0.0001000000 no
147
Gradient*Displace: 0.0145309562 0.0001000000 no
149
taking step of size 0.229447
151
HSOSKS: changing atomic coordinates:
152
Molecular formula: CH2
153
molecule<Molecule>: (
156
{ n atoms geometry }={
157
1 C [ 0.0000000000 0.0000000000 -0.0334073756]
158
2 H [ -0.0000000000 0.9348471473 0.5625616205]
159
3 H [ -0.0000000000 -0.9348471473 0.5625616205]
163
12.00000 1.00783 1.00783
165
SCF::compute: energy accuracy = 5.7011379e-07
167
Initializing ShellExtent
170
ave nsh/cell = 1.82007
172
nuclear repulsion energy = 6.0107988773
174
Using symmetric orthogonalization.
176
Maximum orthogonalization residual = 4.58759
177
Minimum orthogonalization residual = 0.0335649
178
Total integration points = 4049
179
Integrated electron density error = -0.000010911185
180
iter 1 energy = -38.5282423856 delta = 1.76777e-01
181
Total integration points = 24639
182
Integrated electron density error = -0.000000836653
183
iter 2 energy = -38.5317208606 delta = 6.52896e-03
184
Total integration points = 24639
185
Integrated electron density error = -0.000000832185
186
iter 3 energy = -38.5318574787 delta = 1.78658e-03
187
Total integration points = 46071
188
Integrated electron density error = -0.000000030156
189
iter 4 energy = -38.5318687703 delta = 3.99571e-04
190
Total integration points = 46071
191
Integrated electron density error = -0.000000030183
192
iter 5 energy = -38.5318696691 delta = 1.17999e-04
193
Total integration points = 46071
194
Integrated electron density error = -0.000000030195
195
iter 6 energy = -38.5318697536 delta = 4.07381e-05
196
Total integration points = 46071
197
Integrated electron density error = -0.000000030068
198
iter 7 energy = -38.5318697600 delta = 1.34713e-05
199
Total integration points = 46071
200
Integrated electron density error = -0.000000030069
201
iter 8 energy = -38.5318697604 delta = 3.96862e-06
202
Total integration points = 46071
203
Integrated electron density error = -0.000000030066
204
iter 9 energy = -38.5318697605 delta = 1.08771e-06
206
HOMO is 1 B1 = -0.097908
207
LUMO is 4 A1 = 0.130376
209
total scf energy = -38.5318697605
211
SCF::compute: gradient accuracy = 5.7011379e-05
213
Initializing ShellExtent
216
ave nsh/cell = 1.82007
218
Total integration points = 46071
219
Integrated electron density error = -0.000000054247
221
1 C 0.0000000000 0.0000000002 -0.0288879971
222
2 H 0.0000000000 -0.0045634749 0.0144439986
223
3 H -0.0000000000 0.0045634748 0.0144439985
225
Max Gradient : 0.0288879971 0.0001000000 no
226
Max Displacement : 0.1417635129 0.0001000000 no
227
Gradient*Displace: 0.0069914501 0.0001000000 no
229
taking step of size 0.224198
231
HSOSKS: changing atomic coordinates:
232
Molecular formula: CH2
233
molecule<Molecule>: (
236
{ n atoms geometry }={
237
1 C [ 0.0000000000 0.0000000000 0.0416106502]
238
2 H [ -0.0000000000 0.9840460147 0.5250526076]
239
3 H [ -0.0000000000 -0.9840460147 0.5250526076]
243
12.00000 1.00783 1.00783
245
SCF::compute: energy accuracy = 2.3867530e-07
247
Initializing ShellExtent
250
ave nsh/cell = 1.81821
252
nuclear repulsion energy = 6.0607489304
254
Using symmetric orthogonalization.
256
Maximum orthogonalization residual = 4.58057
257
Minimum orthogonalization residual = 0.0362942
258
Total integration points = 4049
259
Integrated electron density error = -0.000028828767
260
iter 1 energy = -38.5322198566 delta = 1.77062e-01
261
Total integration points = 24639
262
Integrated electron density error = 0.000000133410
263
iter 2 energy = -38.5357794258 delta = 7.97244e-03
264
Total integration points = 24639
265
Integrated electron density error = 0.000000141430
266
iter 3 energy = -38.5359200204 delta = 1.92818e-03
267
Total integration points = 46071
268
Integrated electron density error = 0.000000045638
269
iter 4 energy = -38.5359371702 delta = 4.43707e-04
270
Total integration points = 46071
271
Integrated electron density error = 0.000000045641
272
iter 5 energy = -38.5359381952 delta = 7.72486e-05
273
Total integration points = 46071
274
Integrated electron density error = 0.000000045795
275
iter 6 energy = -38.5359382992 delta = 3.72320e-05
276
Total integration points = 46071
277
Integrated electron density error = 0.000000045795
278
iter 7 energy = -38.5359383046 delta = 1.09934e-05
279
Total integration points = 46071
280
Integrated electron density error = 0.000000045802
281
iter 8 energy = -38.5359383048 delta = 2.64930e-06
282
Total integration points = 46071
283
Integrated electron density error = 0.000000045802
284
iter 9 energy = -38.5359383048 delta = 7.58056e-07
285
Total integration points = 46071
286
Integrated electron density error = 0.000000045803
287
iter 10 energy = -38.5359383048 delta = 2.39913e-07
289
HOMO is 1 B1 = -0.097476
290
LUMO is 4 A1 = 0.123691
292
total scf energy = -38.5359383048
294
SCF::compute: gradient accuracy = 2.3867530e-05
296
Initializing ShellExtent
299
ave nsh/cell = 1.81821
301
Total integration points = 46071
302
Integrated electron density error = 0.000000046438
304
1 C -0.0000000000 -0.0000000000 -0.0050045414
305
2 H 0.0000000000 -0.0019253026 0.0025022707
306
3 H 0.0000000000 0.0019253026 0.0025022707
308
Max Gradient : 0.0050045414 0.0001000000 no
309
Max Displacement : 0.0358887243 0.0001000000 no
310
Gradient*Displace: 0.0003651843 0.0001000000 no
312
taking step of size 0.057257
314
HSOSKS: changing atomic coordinates:
315
Molecular formula: CH2
316
molecule<Molecule>: (
319
{ n atoms geometry }={
320
1 C [ 0.0000000000 0.0000000000 0.0606021465]
321
2 H [ -0.0000000000 0.9972080001 0.5155568594]
322
3 H [ -0.0000000000 -0.9972080001 0.5155568594]
326
12.00000 1.00783 1.00783
328
SCF::compute: energy accuracy = 6.0053408e-08
330
Initializing ShellExtent
333
ave nsh/cell = 1.76486
335
nuclear repulsion energy = 6.0587789191
337
Using symmetric orthogonalization.
339
Maximum orthogonalization residual = 4.57428
340
Minimum orthogonalization residual = 0.0371539
341
Total integration points = 4049
342
Integrated electron density error = -0.000041580388
343
iter 1 energy = -38.5358809476 delta = 1.76081e-01
344
Total integration points = 24639
345
Integrated electron density error = 0.000000358813
346
iter 2 energy = -38.5361419458 delta = 1.85249e-03
347
Total integration points = 24639
348
Integrated electron density error = 0.000000362983
349
iter 3 energy = -38.5361520073 delta = 5.18415e-04
350
Total integration points = 46071
351
Integrated electron density error = 0.000000025746
352
iter 4 energy = -38.5361513927 delta = 1.00599e-04
353
Total integration points = 46071
354
Integrated electron density error = 0.000000025747
355
iter 5 energy = -38.5361514707 delta = 2.55320e-05
356
Total integration points = 46071
357
Integrated electron density error = 0.000000025747
358
iter 6 energy = -38.5361514802 delta = 1.19656e-05
359
Total integration points = 46071
360
Integrated electron density error = 0.000000025756
361
iter 7 energy = -38.5361514806 delta = 3.35686e-06
362
Total integration points = 46071
363
Integrated electron density error = 0.000000025756
364
iter 8 energy = -38.5361514806 delta = 8.99811e-07
365
Total integration points = 46071
366
Integrated electron density error = 0.000000025757
367
iter 9 energy = -38.5361514806 delta = 2.26155e-07
368
Total integration points = 46071
369
Integrated electron density error = 0.000000025757
370
iter 10 energy = -38.5361514806 delta = 7.30120e-08
372
HOMO is 1 B1 = -0.097365
373
LUMO is 4 A1 = 0.120447
375
total scf energy = -38.5361514806
377
SCF::compute: gradient accuracy = 6.0053408e-06
379
Initializing ShellExtent
382
ave nsh/cell = 1.76486
384
Total integration points = 46071
385
Integrated electron density error = 0.000000024448
387
1 C -0.0000000000 -0.0000000000 -0.0009657547
388
2 H 0.0000000000 -0.0002583652 0.0004828774
389
3 H 0.0000000000 0.0002583652 0.0004828774
391
Max Gradient : 0.0009657547 0.0001000000 no
392
Max Displacement : 0.0078829238 0.0001000000 no
393
Gradient*Displace: 0.0000139565 0.0001000000 yes
395
taking step of size 0.012371
397
HSOSKS: changing atomic coordinates:
398
Molecular formula: CH2
399
molecule<Molecule>: (
402
{ n atoms geometry }={
403
1 C [ 0.0000000000 0.0000000000 0.0647736105]
404
2 H [ -0.0000000000 0.9998062061 0.5134711274]
405
3 H [ -0.0000000000 -0.9998062061 0.5134711274]
409
12.00000 1.00783 1.00783
411
SCF::compute: energy accuracy = 1.0071805e-08
413
Initializing ShellExtent
416
ave nsh/cell = 1.76448
418
nuclear repulsion energy = 6.0592125241
420
Using symmetric orthogonalization.
422
Maximum orthogonalization residual = 4.57329
423
Minimum orthogonalization residual = 0.0373196
424
Total integration points = 4049
425
Integrated electron density error = -0.000044993051
426
iter 1 energy = -38.5361396692 delta = 1.75892e-01
427
Total integration points = 46071
428
Integrated electron density error = 0.000000018983
429
iter 2 energy = -38.5361583013 delta = 4.22165e-04
430
Total integration points = 46071
431
Integrated electron density error = 0.000000018992
432
iter 3 energy = -38.5361587993 delta = 1.14439e-04
433
Total integration points = 46071
434
Integrated electron density error = 0.000000019091
435
iter 4 energy = -38.5361588455 delta = 2.30265e-05
436
Total integration points = 46071
437
Integrated electron density error = 0.000000019092
438
iter 5 energy = -38.5361588496 delta = 5.69303e-06
439
Total integration points = 46071
440
Integrated electron density error = 0.000000019092
441
iter 6 energy = -38.5361588500 delta = 2.72964e-06
442
Total integration points = 46071
443
Integrated electron density error = 0.000000019099
444
iter 7 energy = -38.5361588501 delta = 7.19341e-07
445
Total integration points = 46071
446
Integrated electron density error = 0.000000019099
447
iter 8 energy = -38.5361588501 delta = 1.96045e-07
448
Total integration points = 46071
449
Integrated electron density error = 0.000000019099
450
iter 9 energy = -38.5361588501 delta = 4.66264e-08
451
Total integration points = 46071
452
Integrated electron density error = 0.000000019099
453
iter 10 energy = -38.5361588501 delta = 1.50178e-08
455
HOMO is 1 B1 = -0.097344
456
LUMO is 4 A1 = 0.119777
458
total scf energy = -38.5361588501
460
SCF::compute: gradient accuracy = 1.0071805e-06
462
Initializing ShellExtent
465
ave nsh/cell = 1.76448
467
Total integration points = 46071
468
Integrated electron density error = 0.000000018826
470
1 C -0.0000000000 -0.0000000000 -0.0000549214
471
2 H -0.0000000000 -0.0000181473 0.0000274607
472
3 H 0.0000000000 0.0000181473 0.0000274607
474
Max Gradient : 0.0000549214 0.0001000000 yes
475
Max Displacement : 0.0004937464 0.0001000000 no
476
Gradient*Displace: 0.0000000521 0.0001000000 yes
478
taking step of size 0.000778
480
HSOSKS: changing atomic coordinates:
481
Molecular formula: CH2
482
molecule<Molecule>: (
485
{ n atoms geometry }={
486
1 C [ 0.0000000000 0.0000000000 0.0650348898]
487
2 H [ -0.0000000000 0.9999734177 0.5133404877]
488
3 H [ -0.0000000000 -0.9999734177 0.5133404877]
492
12.00000 1.00783 1.00783
494
SCF::compute: energy accuracy = 6.2132775e-10
496
Initializing ShellExtent
499
ave nsh/cell = 1.76452
501
nuclear repulsion energy = 6.0592096862
503
Using symmetric orthogonalization.
505
Maximum orthogonalization residual = 4.57321
506
Minimum orthogonalization residual = 0.0373303
507
Total integration points = 4049
508
Integrated electron density error = -0.000045340262
509
iter 1 energy = -38.5361523540 delta = 1.75843e-01
510
Total integration points = 46071
511
Integrated electron density error = 0.000000018656
512
iter 2 energy = -38.5361588725 delta = 2.85386e-05
513
Total integration points = 46071
514
Integrated electron density error = 0.000000018655
515
iter 3 energy = -38.5361588760 delta = 6.53577e-06
516
Total integration points = 46071
517
Integrated electron density error = 0.000000018663
518
iter 4 energy = -38.5361588764 delta = 2.63330e-06
519
Total integration points = 46071
520
Integrated electron density error = 0.000000018663
521
iter 5 energy = -38.5361588764 delta = 8.13867e-07
522
Total integration points = 46071
523
Integrated electron density error = 0.000000018664
524
iter 6 energy = -38.5361588764 delta = 1.98645e-07
525
Total integration points = 46071
526
Integrated electron density error = 0.000000018664
527
iter 7 energy = -38.5361588764 delta = 4.74905e-08
528
Total integration points = 46071
529
Integrated electron density error = 0.000000018664
530
iter 8 energy = -38.5361588764 delta = 1.51033e-08
531
Total integration points = 46071
532
Integrated electron density error = 0.000000018664
533
iter 9 energy = -38.5361588764 delta = 3.72306e-09
534
Total integration points = 46071
535
Integrated electron density error = 0.000000018664
536
iter 10 energy = -38.5361588764 delta = 9.81674e-10
538
HOMO is 1 B1 = -0.097343
539
LUMO is 4 A1 = 0.119732
541
total scf energy = -38.5361588764
543
SCF::compute: gradient accuracy = 6.2132775e-08
545
Initializing ShellExtent
548
ave nsh/cell = 1.76452
550
Total integration points = 46071
551
Integrated electron density error = 0.000000018651
553
1 C 0.0000000000 0.0000000000 -0.0000008269
554
2 H -0.0000000000 -0.0000000322 0.0000004134
555
3 H -0.0000000000 0.0000000322 0.0000004134
557
Max Gradient : 0.0000008269 0.0001000000 yes
558
Max Displacement : 0.0000063017 0.0001000000 yes
559
Gradient*Displace: 0.0000000000 0.0001000000 yes
561
All convergence criteria have been met.
562
The optimization has converged.
564
Value of the MolecularEnergy: -38.5361588764
566
Restricted Open Shell Kohn-Sham (HSOSKS) Parameters:
568
value_accuracy = 3.163323e-10 (6.213278e-10) (computed)
569
gradient_accuracy = 3.163323e-08 (6.213278e-08) (computed)
570
hessian_accuracy = 0.000000e+00 (1.000000e-04)
572
Molecular Coordinates:
573
IntMolecularCoor Parameters:
579
symmetry_tolerance = 1.000000e-05
580
simple_tolerance = 1.000000e-03
581
coordinate_tolerance = 1.000000e-07
582
have_fixed_values = 0
583
max_update_steps = 100
584
max_update_disp = 0.500000
585
have_fixed_values = 0
587
Molecular formula: CH2
588
molecule<Molecule>: (
591
{ n atoms geometry }={
592
1 C [ 0.0000000000 0.0000000000 0.0650348898]
593
2 H [ -0.0000000000 0.9999734177 0.5133404877]
594
3 H [ -0.0000000000 -0.9999734177 0.5133404877]
598
12.00000 1.00783 1.00783
601
STRE s1 1.09587 1 2 C-H
602
STRE s2 1.09587 1 3 C-H
604
BEND b1 131.70494 2 1 3 H-C-H
606
SymmMolecularCoor Parameters:
607
change_coordinates = no
608
transform_hessian = yes
609
max_kappa2 = 10.000000
616
Natural Population Analysis:
617
n atom charge ne(S) ne(P) ne(D)
618
1 C -0.287845 3.303263 2.981637 0.002945
619
2 H 0.143923 0.856077
620
3 H 0.143923 0.856077
624
density_reset_frequency = 10
625
level_shift = 0.250000
635
Standard Density Functional: XALPHA
638
XalphaFunctional: alpha = 0.70000000
640
RadialAngularIntegrator:
641
Pruned fine grid employed
646
compute gradient: 8.30 9.50
648
one electron gradient: 0.11 0.09
649
overlap gradient: 0.03 0.04
650
two electron gradient: 8.16 9.37
659
integrate: 19.16 21.06
660
start thread: 0.15 0.17
661
stop thread: 0.00 0.01
668
start thread: 0.00 0.00
669
stop thread: 0.00 0.00
671
End Time: Sat Apr 6 14:01:37 2002