source: ThirdParty/mpqc_open/src/bin/mpqc/validate/INPUTINPUTS/uksch2.out

Candidate_v1.6.1
Last change on this file was 398fcd, checked in by Frederik Heber <heber@…>, 8 years ago

Converted validate subfolder into autotest suite.

  • so long only for target check0.
  • Property mode set to 100644
File size: 26.5 KB
Line 
1 Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.
2
3 MPQC: Massively Parallel Quantum Chemistry
4 Version 2.1.0-alpha-gcc3
5
6 Machine: i686-pc-linux-gnu
7 User: cljanss@aros.ca.sandia.gov
8 Start Time: Sat Apr 6 14:01:40 2002
9
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
16
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.
25
26 USCF::init: total charge = 0
27
28 Starting from core Hamiltonian guess
29
30 Using symmetric orthogonalization.
31 n(SO): 4 0 1 2
32 Maximum orthogonalization residual = 1.94235
33 Minimum orthogonalization residual = 0.275215
34 alpha = [ 3 0 1 1 ]
35 beta = [ 2 0 0 1 ]
36
37 USCF::init: total charge = 0
38
39 Projecting guess wavefunction into the present basis set
40
41 SCF::compute: energy accuracy = 1.0000000e-06
42
43 nuclear repulsion energy = 6.0605491858
44
45 iter 1 energy = -38.1820699187 delta = 5.64824e-01
46 iter 2 energy = -38.4003011385 delta = 1.24674e-01
47 iter 3 energy = -38.4180544451 delta = 4.28738e-02
48 iter 4 energy = -38.4207818964 delta = 1.77645e-02
49 iter 5 energy = -38.4210039537 delta = 4.15403e-03
50 iter 6 energy = -38.4210309242 delta = 1.17802e-03
51 iter 7 energy = -38.4210325834 delta = 2.78023e-04
52 iter 8 energy = -38.4210326590 delta = 6.34829e-05
53 iter 9 energy = -38.4210326633 delta = 1.34588e-05
54 iter 10 energy = -38.4210326648 delta = 5.94892e-06
55 iter 11 energy = -38.4210326652 delta = 3.49557e-06
56
57 <S^2>exact = 2.000000
58 <S^2> = 2.004930
59
60 total scf energy = -38.4210326652
61
62 Projecting the guess density.
63
64 The number of electrons in the guess density = 5
65 Using symmetric orthogonalization.
66 n(SO): 10 1 3 5
67 Maximum orthogonalization residual = 4.63968
68 Minimum orthogonalization residual = 0.0296946
69 The number of electrons in the projected density = 4.99258
70
71 Projecting the guess density.
72
73 The number of electrons in the guess density = 3
74 The number of electrons in the projected density = 2.99826
75
76 alpha = [ 3 0 1 1 ]
77 beta = [ 2 0 0 1 ]
78
79 Molecular formula CH2
80
81 MPQC options:
82 matrixkit = <ReplSCMatrixKit>
83 filename = input_uksch2
84 restart_file = input_uksch2.ckpt
85 restart = no
86 checkpoint = no
87 savestate = no
88 do_energy = yes
89 do_gradient = no
90 optimize = yes
91 write_pdb = no
92 print_mole = yes
93 print_timings = yes
94
95 SCF::compute: energy accuracy = 1.0000000e-06
96
97 Initializing ShellExtent
98 nshell = 8
99 ncell = 30690
100 ave nsh/cell = 1.81848
101 max nsh/cell = 8
102 nuclear repulsion energy = 6.0605491858
103
104 Total integration points = 4049
105 Integrated electron density error = -0.000044913903
106 iter 1 energy = -38.4556148172 delta = 1.79613e-01
107 Total integration points = 4049
108 Integrated electron density error = -0.000046651453
109 iter 2 energy = -38.5204865383 delta = 3.24255e-02
110 Total integration points = 11317
111 Integrated electron density error = -0.000000697046
112 iter 3 energy = -38.5237540605 delta = 7.24829e-03
113 Total integration points = 11317
114 Integrated electron density error = -0.000000843293
115 iter 4 energy = -38.5241969692 delta = 2.43452e-03
116 Total integration points = 24639
117 Integrated electron density error = -0.000001515463
118 iter 5 energy = -38.5242398062 delta = 5.80651e-04
119 Total integration points = 24639
120 Integrated electron density error = -0.000001522055
121 iter 6 energy = -38.5242463322 delta = 1.94528e-04
122 Total integration points = 46071
123 Integrated electron density error = -0.000000047775
124 iter 7 energy = -38.5242481184 delta = 8.10167e-05
125 Total integration points = 46071
126 Integrated electron density error = -0.000000047402
127 iter 8 energy = -38.5242484326 delta = 4.32102e-05
128 Total integration points = 46071
129 Integrated electron density error = -0.000000047392
130 iter 9 energy = -38.5242484720 delta = 1.40486e-05
131 Total integration points = 46071
132 Integrated electron density error = -0.000000047379
133 iter 10 energy = -38.5242484813 delta = 7.96087e-06
134 Total integration points = 46071
135 Integrated electron density error = -0.000000047390
136 iter 11 energy = -38.5242484825 delta = 3.39252e-06
137 Total integration points = 46071
138 Integrated electron density error = -0.000000047388
139 iter 12 energy = -38.5242484826 delta = 1.23865e-06
140
141 <S^2>exact = 2.000000
142 <S^2> = 2.002970
143
144 total scf energy = -38.5242484826
145
146 SCF::compute: gradient accuracy = 1.0000000e-04
147
148 Initializing ShellExtent
149 nshell = 8
150 ncell = 30690
151 ave nsh/cell = 1.81848
152 max nsh/cell = 8
153 Total integration points = 46071
154 Integrated electron density error = -0.000000088560
155 Total Gradient:
156 1 C 0.0000000000 0.0000000003 -0.0425765177
157 2 H 0.0000000000 -0.0216236818 0.0212882588
158 3 H -0.0000000000 0.0216236815 0.0212882590
159
160 Max Gradient : 0.0425765177 0.0001000000 no
161 Max Displacement : 0.1476355068 0.0001000000 no
162 Gradient*Displace: 0.0143232551 0.0001000000 no
163
164 taking step of size 0.227799
165
166 UKS: changing atomic coordinates:
167 Molecular formula: CH2
168 molecule<Molecule>: (
169 symmetry = c2v
170 unit = "angstrom"
171 { n atoms geometry }={
172 1 C [ 0.0000000000 0.0000000000 -0.0343178388]
173 2 H [ -0.0000000000 0.9351253514 0.5630168521]
174 3 H [ -0.0000000000 -0.9351253514 0.5630168521]
175 }
176 )
177 Atomic Masses:
178 12.00000 1.00783 1.00783
179
180 SCF::compute: energy accuracy = 5.6985794e-07
181
182 Initializing ShellExtent
183 nshell = 8
184 ncell = 30690
185 ave nsh/cell = 1.8201
186 max nsh/cell = 8
187 nuclear repulsion energy = 6.0057118481
188
189 Using symmetric orthogonalization.
190 n(SO): 10 1 3 5
191 Maximum orthogonalization residual = 4.58592
192 Minimum orthogonalization residual = 0.033615
193 Total integration points = 4049
194 Integrated electron density error = -0.000010095971
195 iter 1 energy = -38.5311192563 delta = 1.76464e-01
196 Total integration points = 11317
197 Integrated electron density error = 0.000000982084
198 iter 2 energy = -38.5345637580 delta = 5.37949e-03
199 Total integration points = 11317
200 Integrated electron density error = 0.000001063264
201 iter 3 energy = -38.5347660865 delta = 1.96118e-03
202 Total integration points = 24639
203 Integrated electron density error = -0.000000816843
204 iter 4 energy = -38.5347986033 delta = 6.78889e-04
205 Total integration points = 24639
206 Integrated electron density error = -0.000000815949
207 iter 5 energy = -38.5348044352 delta = 2.81343e-04
208 Total integration points = 24639
209 Integrated electron density error = -0.000000815130
210 iter 6 energy = -38.5348055536 delta = 1.22680e-04
211 Total integration points = 46071
212 Integrated electron density error = -0.000000030742
213 iter 7 energy = -38.5348057347 delta = 5.33447e-05
214 Total integration points = 46071
215 Integrated electron density error = -0.000000030516
216 iter 8 energy = -38.5348057573 delta = 2.14339e-05
217 Total integration points = 46071
218 Integrated electron density error = -0.000000030498
219 iter 9 energy = -38.5348057604 delta = 8.71719e-06
220 Total integration points = 46071
221 Integrated electron density error = -0.000000030506
222 iter 10 energy = -38.5348057609 delta = 3.54272e-06
223 Total integration points = 46071
224 Integrated electron density error = -0.000000030508
225 iter 11 energy = -38.5348057608 delta = 1.45413e-06
226 Total integration points = 46071
227 Integrated electron density error = -0.000000030506
228 iter 12 energy = -38.5348057609 delta = 6.04572e-07
229
230 <S^2>exact = 2.000000
231 <S^2> = 2.003898
232
233 total scf energy = -38.5348057609
234
235 SCF::compute: gradient accuracy = 5.6985794e-05
236
237 Initializing ShellExtent
238 nshell = 8
239 ncell = 30690
240 ave nsh/cell = 1.8201
241 max nsh/cell = 8
242 Total integration points = 46071
243 Integrated electron density error = -0.000000055919
244 Total Gradient:
245 1 C 0.0000000000 0.0000000002 -0.0292633102
246 2 H 0.0000000000 -0.0047125542 0.0146316551
247 3 H -0.0000000000 0.0047125541 0.0146316551
248
249 Max Gradient : 0.0292633102 0.0001000000 no
250 Max Displacement : 0.1478499379 0.0001000000 no
251 Gradient*Displace: 0.0074081043 0.0001000000 no
252
253 taking step of size 0.233739
254
255 UKS: changing atomic coordinates:
256 Molecular formula: CH2
257 molecule<Molecule>: (
258 symmetry = c2v
259 unit = "angstrom"
260 { n atoms geometry }={
261 1 C [ 0.0000000000 0.0000000000 0.0439209846]
262 2 H [ -0.0000000000 0.9866801744 0.5238974404]
263 3 H [ -0.0000000000 -0.9866801744 0.5238974404]
264 }
265 )
266 Atomic Masses:
267 12.00000 1.00783 1.00783
268
269 SCF::compute: energy accuracy = 2.4326360e-07
270
271 Initializing ShellExtent
272 nshell = 8
273 ncell = 30690
274 ave nsh/cell = 1.81831
275 max nsh/cell = 8
276 nuclear repulsion energy = 6.0555733730
277
278 Using symmetric orthogonalization.
279 n(SO): 10 1 3 5
280 Maximum orthogonalization residual = 4.5779
281 Minimum orthogonalization residual = 0.0364855
282 Total integration points = 4049
283 Integrated electron density error = -0.000029233509
284 iter 1 energy = -38.5350010491 delta = 1.76773e-01
285 Total integration points = 11317
286 Integrated electron density error = -0.000000349202
287 iter 2 energy = -38.5388138684 delta = 6.29342e-03
288 Total integration points = 11317
289 Integrated electron density error = -0.000000198600
290 iter 3 energy = -38.5390912875 delta = 2.43702e-03
291 Total integration points = 11317
292 Integrated electron density error = -0.000000140018
293 iter 4 energy = -38.5391442891 delta = 1.03934e-03
294 Total integration points = 24639
295 Integrated electron density error = 0.000000184824
296 iter 5 energy = -38.5391565689 delta = 4.47449e-04
297 Total integration points = 24639
298 Integrated electron density error = 0.000000187839
299 iter 6 energy = -38.5391589167 delta = 2.15227e-04
300 Total integration points = 24639
301 Integrated electron density error = 0.000000188843
302 iter 7 energy = -38.5391593085 delta = 1.00689e-04
303 Total integration points = 46071
304 Integrated electron density error = 0.000000044699
305 iter 8 energy = -38.5391581543 delta = 4.39798e-05
306 Total integration points = 46071
307 Integrated electron density error = 0.000000044842
308 iter 9 energy = -38.5391581644 delta = 1.86727e-05
309 Total integration points = 46071
310 Integrated electron density error = 0.000000044865
311 iter 10 energy = -38.5391581662 delta = 7.89875e-06
312 Total integration points = 46071
313 Integrated electron density error = 0.000000044866
314 iter 11 energy = -38.5391580863 delta = 3.26599e-06
315 Total integration points = 46071
316 Integrated electron density error = 0.000000044870
317 iter 12 energy = -38.5391580863 delta = 1.38551e-06
318 Total integration points = 46071
319 Integrated electron density error = 0.000000044871
320 iter 13 energy = -38.5391580863 delta = 5.72856e-07
321
322 <S^2>exact = 2.000000
323 <S^2> = 2.005255
324
325 total scf energy = -38.5391580863
326
327 SCF::compute: gradient accuracy = 2.4326360e-05
328
329 Initializing ShellExtent
330 nshell = 8
331 ncell = 30690
332 ave nsh/cell = 1.81831
333 max nsh/cell = 8
334 Total integration points = 46071
335 Integrated electron density error = 0.000000045049
336 Total Gradient:
337 1 C -0.0000000000 0.0000000001 -0.0054937166
338 2 H 0.0000000000 -0.0020458875 0.0027468583
339 3 H 0.0000000000 0.0020458875 0.0027468583
340
341 Max Gradient : 0.0054937166 0.0001000000 no
342 Max Displacement : 0.0410439527 0.0001000000 no
343 Gradient*Displace: 0.0004519117 0.0001000000 no
344
345 taking step of size 0.065174
346
347 UKS: changing atomic coordinates:
348 Molecular formula: CH2
349 molecule<Molecule>: (
350 symmetry = c2v
351 unit = "angstrom"
352 { n atoms geometry }={
353 1 C [ 0.0000000000 0.0000000000 0.0656405106]
354 2 H [ -0.0000000000 1.0013828472 0.5130376774]
355 3 H [ -0.0000000000 -1.0013828472 0.5130376774]
356 }
357 )
358 Atomic Masses:
359 12.00000 1.00783 1.00783
360
361 SCF::compute: energy accuracy = 6.5055724e-08
362
363 Initializing ShellExtent
364 nshell = 8
365 ncell = 31620
366 ave nsh/cell = 1.76448
367 max nsh/cell = 8
368 nuclear repulsion energy = 6.0540011104
369
370 Using symmetric orthogonalization.
371 n(SO): 10 1 3 5
372 Maximum orthogonalization residual = 4.57109
373 Minimum orthogonalization residual = 0.0374386
374 Total integration points = 4049
375 Integrated electron density error = -0.000044023414
376 iter 1 energy = -38.5390630044 delta = 1.75815e-01
377 Total integration points = 11317
378 Integrated electron density error = -0.000000272520
379 iter 2 energy = -38.5393967902 delta = 1.63747e-03
380 Total integration points = 24639
381 Integrated electron density error = 0.000000428050
382 iter 3 energy = -38.5394226424 delta = 6.92019e-04
383 Total integration points = 24639
384 Integrated electron density error = 0.000000430039
385 iter 4 energy = -38.5394274081 delta = 3.07971e-04
386 Total integration points = 24639
387 Integrated electron density error = 0.000000429913
388 iter 5 energy = -38.5394285506 delta = 1.41388e-04
389 Total integration points = 46071
390 Integrated electron density error = 0.000000017698
391 iter 6 energy = -38.5394273086 delta = 7.11733e-05
392 Total integration points = 46071
393 Integrated electron density error = 0.000000017795
394 iter 7 energy = -38.5394273494 delta = 3.38739e-05
395 Total integration points = 46071
396 Integrated electron density error = 0.000000017833
397 iter 8 energy = -38.5394273560 delta = 1.48348e-05
398 Total integration points = 46071
399 Integrated electron density error = 0.000000017837
400 iter 9 energy = -38.5394273572 delta = 6.26681e-06
401 Total integration points = 46071
402 Integrated electron density error = 0.000000017839
403 iter 10 energy = -38.5394273574 delta = 2.79933e-06
404 Total integration points = 46071
405 Integrated electron density error = 0.000000017844
406 iter 11 energy = -38.5394273412 delta = 1.13758e-06
407 Total integration points = 46071
408 Integrated electron density error = 0.000000017847
409 iter 12 energy = -38.5394273412 delta = 4.63036e-07
410 Total integration points = 46071
411 Integrated electron density error = 0.000000017848
412 iter 13 energy = -38.5394273412 delta = 1.81936e-07
413 Total integration points = 46071
414 Integrated electron density error = 0.000000017848
415 iter 14 energy = -38.5394273412 delta = 7.60340e-08
416
417 <S^2>exact = 2.000000
418 <S^2> = 2.005789
419
420 total scf energy = -38.5394273412
421
422 SCF::compute: gradient accuracy = 6.5055724e-06
423
424 Initializing ShellExtent
425 nshell = 8
426 ncell = 31620
427 ave nsh/cell = 1.76448
428 max nsh/cell = 8
429 Total integration points = 46071
430 Integrated electron density error = 0.000000016105
431 Total Gradient:
432 1 C -0.0000000000 -0.0000000000 -0.0011801586
433 2 H 0.0000000000 -0.0003568264 0.0005900793
434 3 H 0.0000000000 0.0003568264 0.0005900793
435
436 Max Gradient : 0.0011801586 0.0001000000 no
437 Max Displacement : 0.0106415807 0.0001000000 no
438 Gradient*Displace: 0.0000235696 0.0001000000 yes
439
440 taking step of size 0.016685
441
442 UKS: changing atomic coordinates:
443 Molecular formula: CH2
444 molecule<Molecule>: (
445 symmetry = c2v
446 unit = "angstrom"
447 { n atoms geometry }={
448 1 C [ 0.0000000000 0.0000000000 0.0712717930]
449 2 H [ -0.0000000000 1.0048912460 0.5102220362]
450 3 H [ -0.0000000000 -1.0048912460 0.5102220362]
451 }
452 )
453 Atomic Masses:
454 12.00000 1.00783 1.00783
455
456 SCF::compute: energy accuracy = 1.2910910e-08
457
458 Initializing ShellExtent
459 nshell = 8
460 ncell = 31620
461 ave nsh/cell = 1.76369
462 max nsh/cell = 8
463 nuclear repulsion energy = 6.0541572867
464
465 Using symmetric orthogonalization.
466 n(SO): 10 1 3 5
467 Maximum orthogonalization residual = 4.56963
468 Minimum orthogonalization residual = 0.0376617
469 Total integration points = 4049
470 Integrated electron density error = -0.000048236188
471 iter 1 energy = -38.5394072358 delta = 1.75608e-01
472 Total integration points = 24639
473 Integrated electron density error = 0.000000490534
474 iter 2 energy = -38.5394392760 delta = 4.31013e-04
475 Total integration points = 24639
476 Integrated electron density error = 0.000000492350
477 iter 3 energy = -38.5394410883 delta = 1.83293e-04
478 Total integration points = 46071
479 Integrated electron density error = 0.000000007694
480 iter 4 energy = -38.5394398883 delta = 8.32737e-05
481 Total integration points = 46071
482 Integrated electron density error = 0.000000007838
483 iter 5 energy = -38.5394399731 delta = 3.87398e-05
484 Total integration points = 46071
485 Integrated electron density error = 0.000000007920
486 iter 6 energy = -38.5394399910 delta = 1.95605e-05
487 Total integration points = 46071
488 Integrated electron density error = 0.000000007931
489 iter 7 energy = -38.5394399941 delta = 9.34824e-06
490 Total integration points = 46071
491 Integrated electron density error = 0.000000007932
492 iter 8 energy = -38.5394399946 delta = 4.12410e-06
493 Total integration points = 46071
494 Integrated electron density error = 0.000000007939
495 iter 9 energy = -38.5394399948 delta = 1.75151e-06
496 Total integration points = 46071
497 Integrated electron density error = 0.000000007941
498 iter 10 energy = -38.5394399948 delta = 7.67281e-07
499 Total integration points = 46071
500 Integrated electron density error = 0.000000007943
501 iter 11 energy = -38.5394399909 delta = 3.07882e-07
502 Total integration points = 46071
503 Integrated electron density error = 0.000000007944
504 iter 12 energy = -38.5394399909 delta = 1.22293e-07
505 Total integration points = 46071
506 Integrated electron density error = 0.000000007944
507 iter 13 energy = -38.5394399909 delta = 4.96653e-08
508 Total integration points = 46071
509 Integrated electron density error = 0.000000007944
510 iter 14 energy = -38.5394399909 delta = 2.02481e-08
511
512 <S^2>exact = 2.000000
513 <S^2> = 2.005936
514
515 total scf energy = -38.5394399909
516
517 SCF::compute: gradient accuracy = 1.2910910e-06
518
519 Initializing ShellExtent
520 nshell = 8
521 ncell = 31620
522 ave nsh/cell = 1.76369
523 max nsh/cell = 8
524 Total integration points = 46071
525 Integrated electron density error = 0.000000007416
526 Total Gradient:
527 1 C -0.0000000000 0.0000000000 -0.0000930948
528 2 H 0.0000000000 -0.0000268380 0.0000465474
529 3 H 0.0000000000 0.0000268380 0.0000465474
530
531 Max Gradient : 0.0000930948 0.0001000000 yes
532 Max Displacement : 0.0009031237 0.0001000000 no
533 Gradient*Displace: 0.0000001558 0.0001000000 yes
534
535 taking step of size 0.001413
536
537 UKS: changing atomic coordinates:
538 Molecular formula: CH2
539 molecule<Molecule>: (
540 symmetry = c2v
541 unit = "angstrom"
542 { n atoms geometry }={
543 1 C [ 0.0000000000 0.0000000000 0.0717497055]
544 2 H [ -0.0000000000 1.0051839345 0.5099830799]
545 3 H [ -0.0000000000 -1.0051839345 0.5099830799]
546 }
547 )
548 Atomic Masses:
549 12.00000 1.00783 1.00783
550
551 SCF::compute: energy accuracy = 1.0025361e-09
552
553 Initializing ShellExtent
554 nshell = 8
555 ncell = 31620
556 ave nsh/cell = 1.76363
557 max nsh/cell = 8
558 nuclear repulsion energy = 6.0541781397
559
560 Using symmetric orthogonalization.
561 n(SO): 10 1 3 5
562 Maximum orthogonalization residual = 4.56951
563 Minimum orthogonalization residual = 0.0376802
564 Total integration points = 4049
565 Integrated electron density error = -0.000048774468
566 iter 1 energy = -38.5394312624 delta = 1.75548e-01
567 Total integration points = 46071
568 Integrated electron density error = 0.000000006983
569 iter 2 energy = -38.5394400520 delta = 3.82015e-05
570 Total integration points = 46071
571 Integrated electron density error = 0.000000007062
572 iter 3 energy = -38.5394400667 delta = 1.44437e-05
573 Total integration points = 46071
574 Integrated electron density error = 0.000000007066
575 iter 4 energy = -38.5394400698 delta = 7.14765e-06
576 Total integration points = 46071
577 Integrated electron density error = 0.000000007070
578 iter 5 energy = -38.5394400704 delta = 3.41876e-06
579 Total integration points = 46071
580 Integrated electron density error = 0.000000007074
581 iter 6 energy = -38.5394400705 delta = 1.71973e-06
582 Total integration points = 46071
583 Integrated electron density error = 0.000000007076
584 iter 7 energy = -38.5394400706 delta = 8.39817e-07
585 Total integration points = 46071
586 Integrated electron density error = 0.000000007078
587 iter 8 energy = -38.5394400706 delta = 3.75838e-07
588 Total integration points = 46071
589 Integrated electron density error = 0.000000007079
590 iter 9 energy = -38.5394400706 delta = 1.62174e-07
591 Total integration points = 46071
592 Integrated electron density error = 0.000000007079
593 iter 10 energy = -38.5394400706 delta = 6.68884e-08
594 Total integration points = 46071
595 Integrated electron density error = 0.000000007079
596 iter 11 energy = -38.5394400703 delta = 2.78365e-08
597 Total integration points = 46071
598 Integrated electron density error = 0.000000007079
599 iter 12 energy = -38.5394400703 delta = 1.12718e-08
600 Total integration points = 46071
601 Integrated electron density error = 0.000000007079
602 iter 13 energy = -38.5394400703 delta = 5.13916e-09
603 Total integration points = 46071
604 Integrated electron density error = 0.000000007079
605 iter 14 energy = -38.5394400703 delta = 2.17222e-09
606
607 <S^2>exact = 2.000000
608 <S^2> = 2.005949
609
610 total scf energy = -38.5394400703
611
612 SCF::compute: gradient accuracy = 1.0025361e-07
613
614 Initializing ShellExtent
615 nshell = 8
616 ncell = 31620
617 ave nsh/cell = 1.76363
618 max nsh/cell = 8
619 Total integration points = 46071
620 Integrated electron density error = 0.000000007067
621 Total Gradient:
622 1 C 0.0000000000 -0.0000000000 -0.0000018072
623 2 H -0.0000000000 -0.0000004991 0.0000009036
624 3 H -0.0000000000 0.0000004991 0.0000009036
625
626 Max Gradient : 0.0000018072 0.0001000000 yes
627 Max Displacement : 0.0000177523 0.0001000000 yes
628 Gradient*Displace: 0.0000000001 0.0001000000 yes
629
630 All convergence criteria have been met.
631 The optimization has converged.
632
633 Value of the MolecularEnergy: -38.5394400703
634
635 Unrestricted Kohn-Sham (UKS) Parameters:
636 Function Parameters:
637 value_accuracy = 9.739937e-10 (1.002536e-09) (computed)
638 gradient_accuracy = 9.739937e-08 (1.002536e-07) (computed)
639 hessian_accuracy = 0.000000e+00 (1.000000e-04)
640
641 Molecular Coordinates:
642 IntMolecularCoor Parameters:
643 update_bmat = no
644 scale_bonds = 1
645 scale_bends = 1
646 scale_tors = 1
647 scale_outs = 1
648 symmetry_tolerance = 1.000000e-05
649 simple_tolerance = 1.000000e-03
650 coordinate_tolerance = 1.000000e-07
651 have_fixed_values = 0
652 max_update_steps = 100
653 max_update_disp = 0.500000
654 have_fixed_values = 0
655
656 Molecular formula: CH2
657 molecule<Molecule>: (
658 symmetry = c2v
659 unit = "angstrom"
660 { n atoms geometry }={
661 1 C [ 0.0000000000 0.0000000000 0.0717497055]
662 2 H [ -0.0000000000 1.0051839345 0.5099830799]
663 3 H [ -0.0000000000 -1.0051839345 0.5099830799]
664 }
665 )
666 Atomic Masses:
667 12.00000 1.00783 1.00783
668
669 Bonds:
670 STRE s1 1.09656 1 2 C-H
671 STRE s2 1.09656 1 3 C-H
672 Bends:
673 BEND b1 132.88817 2 1 3 H-C-H
674
675 SymmMolecularCoor Parameters:
676 change_coordinates = no
677 transform_hessian = yes
678 max_kappa2 = 10.000000
679
680 GaussianBasisSet:
681 nbasis = 19
682 nshell = 8
683 nprim = 19
684 name = "6-31G*"
685 Natural Population Analysis:
686 n atom charge ne(S) ne(P) ne(D)
687 1 C -0.287015 3.293768 2.990197 0.003050
688 2 H 0.143508 0.856492
689 3 H 0.143508 0.856492
690
691 SCF Parameters:
692 maxiter = 100
693 density_reset_frequency = 10
694 level_shift = 0.250000
695
696 UnrestrictedSCF Parameters:
697 charge = 0
698 nalpha = 5
699 nbeta = 3
700 alpha = [ 3 0 1 1 ]
701 beta = [ 2 0 0 1 ]
702
703 Functional:
704 Standard Density Functional: XALPHA
705 Sum of Functionals:
706 +1.0000000000000000
707 XalphaFunctional: alpha = 0.70000000
708 Integrator:
709 RadialAngularIntegrator:
710 Pruned fine grid employed
711 CPU Wall
712mpqc: 36.18 39.90
713 NAO: 0.02 0.02
714 calc: 35.92 39.62
715 compute gradient: 8.28 9.51
716 nuc rep: 0.00 0.00
717 one electron gradient: 0.10 0.09
718 overlap gradient: 0.02 0.03
719 two electron gradient: 8.16 9.38
720 grad: 8.16 9.38
721 integrate: 6.69 7.86
722 two-body: 0.52 0.56
723 vector: 27.62 30.08
724 density: 0.04 0.05
725 evals: 0.14 0.12
726 extrap: 0.11 0.20
727 fock: 26.19 28.61
728 integrate: 24.34 26.72
729 start thread: 0.13 0.20
730 stop thread: 0.00 0.01
731 input: 0.24 0.26
732 vector: 0.08 0.10
733 density: 0.01 0.01
734 evals: 0.00 0.01
735 extrap: 0.02 0.02
736 fock: 0.05 0.06
737 start thread: 0.00 0.00
738 stop thread: 0.01 0.00
739
740 End Time: Sat Apr 6 14:02:20 2002
741
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