source: ThirdParty/mpqc_open/src/bin/mpqc/validate/INPUTINPUTS/ksh2o.out@ 398fcd

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Last change on this file since 398fcd 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: 24.2 KB
RevLine 
[398fcd]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 14:00:29 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 CLSCF::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 = 1.94039
33 Minimum orthogonalization residual = 0.335627
34 docc = [ 3 0 1 1 ]
35 nbasis = 7
36
37 CLSCF::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 integral intermediate storage = 31876 bytes
44 integral cache = 7967676 bytes
45 nuclear repulsion energy = 9.2914265473
46
47 565 integrals
48 iter 1 energy = -74.6442059283 delta = 7.46913e-01
49 565 integrals
50 iter 2 energy = -74.9411785471 delta = 2.32701e-01
51 565 integrals
52 iter 3 energy = -74.9598835707 delta = 6.74768e-02
53 565 integrals
54 iter 4 energy = -74.9608017389 delta = 1.82839e-02
55 565 integrals
56 iter 5 energy = -74.9608457808 delta = 4.27179e-03
57 565 integrals
58 iter 6 energy = -74.9608460189 delta = 2.87494e-04
59 565 integrals
60 iter 7 energy = -74.9608460194 delta = 1.50392e-05
61
62 HOMO is 1 B1 = -0.391179
63 LUMO is 4 A1 = 0.614055
64
65 total scf energy = -74.9608460194
66
67 Projecting the guess density.
68
69 The number of electrons in the guess density = 10
70 Using symmetric orthogonalization.
71 n(SO): 10 1 3 5
72 Maximum orthogonalization residual = 4.69613
73 Minimum orthogonalization residual = 0.0219193
74 The number of electrons in the projected density = 9.95801
75
76 docc = [ 3 0 1 1 ]
77 nbasis = 19
78
79 Molecular formula H2O
80
81 MPQC options:
82 matrixkit = <ReplSCMatrixKit>
83 filename = input_ksh2o
84 restart_file = input_ksh2o.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 = 29700
100 ave nsh/cell = 1.56054
101 max nsh/cell = 8
102 integral intermediate storage = 236328 bytes
103 integral cache = 7760632 bytes
104 nuclear repulsion energy = 9.2914265473
105
106 Total integration points = 4049
107 Integrated electron density error = -0.000336357342
108 iter 1 energy = -75.3981819726 delta = 2.12979e-01
109 Total integration points = 11317
110 Integrated electron density error = -0.000016642076
111 iter 2 energy = -75.5157241384 delta = 9.24487e-02
112 Total integration points = 11317
113 Integrated electron density error = -0.000024082431
114 iter 3 energy = -75.5091968634 delta = 5.49769e-02
115 Total integration points = 11317
116 Integrated electron density error = -0.000021249196
117 iter 4 energy = -75.5840055306 delta = 2.69989e-02
118 Total integration points = 46071
119 Integrated electron density error = 0.000000349730
120 iter 5 energy = -75.5841179204 delta = 9.68543e-04
121 Total integration points = 46071
122 Integrated electron density error = 0.000000349681
123 iter 6 energy = -75.5841236451 delta = 2.35734e-04
124 Total integration points = 46071
125 Integrated electron density error = 0.000000349930
126 iter 7 energy = -75.5841237042 delta = 3.40731e-05
127 Total integration points = 46071
128 Integrated electron density error = 0.000000349927
129 iter 8 energy = -75.5841237073 delta = 6.21547e-06
130
131 HOMO is 1 B1 = -0.196975
132 LUMO is 4 A1 = 0.073994
133
134 total scf energy = -75.5841237073
135
136 SCF::compute: gradient accuracy = 1.0000000e-04
137
138 Initializing ShellExtent
139 nshell = 8
140 ncell = 29700
141 ave nsh/cell = 1.56054
142 max nsh/cell = 8
143 Total integration points = 46071
144 Integrated electron density error = 0.000000351937
145 Total Gradient:
146 1 O 0.0380058220 -0.0000000001 -0.0000000003
147 2 H -0.0190029108 -0.0000000000 -0.0229262112
148 3 H -0.0190029112 0.0000000001 0.0229262116
149
150 Max Gradient : 0.0380058220 0.0001000000 no
151 Max Displacement : 0.0580660100 0.0001000000 no
152 Gradient*Displace: 0.0047054944 0.0001000000 no
153
154 taking step of size 0.111702
155
156 CLKS: changing atomic coordinates:
157 Molecular formula: H2O
158 molecule<Molecule>: (
159 symmetry = c2v
160 symmetry_frame = [
161 [ -0.0000000000000000 0.0000000000000000 1.0000000000000000]
162 [ 1.0000000000000000 0.0000000000000000 -0.0000000000000000]
163 [ -0.0000000000000000 1.0000000000000000 -0.0000000000000000]]
164 unit = "angstrom"
165 { n atoms geometry }={
166 1 O [ -0.0830913961 0.0000000000 0.0000000000]
167 2 H [ 0.5183548641 -0.0000000000 0.7847272115]
168 3 H [ 0.5183548641 -0.0000000000 -0.7847272115]
169 }
170 )
171 Atomic Masses:
172 15.99491 1.00783 1.00783
173
174 SCF::compute: energy accuracy = 3.4055335e-07
175
176 Initializing ShellExtent
177 nshell = 8
178 ncell = 29700
179 ave nsh/cell = 1.56051
180 max nsh/cell = 8
181 integral intermediate storage = 236328 bytes
182 integral cache = 7760632 bytes
183 nuclear repulsion energy = 8.9007480652
184
185 Using symmetric orthogonalization.
186 n(SO): 10 1 3 5
187 Maximum orthogonalization residual = 4.60165
188 Minimum orthogonalization residual = 0.0234672
189 Total integration points = 4049
190 Integrated electron density error = 0.000027542866
191 iter 1 energy = -75.5822335386 delta = 2.11809e-01
192 Total integration points = 11317
193 Integrated electron density error = -0.000001608861
194 iter 2 energy = -75.5843469747 delta = 1.44596e-02
195 Total integration points = 11317
196 Integrated electron density error = -0.000002322032
197 iter 3 energy = -75.5832550459 delta = 8.50600e-03
198 Total integration points = 11317
199 Integrated electron density error = -0.000001906351
200 iter 4 energy = -75.5855120061 delta = 4.77016e-03
201 Total integration points = 46071
202 Integrated electron density error = 0.000000323635
203 iter 5 energy = -75.5855143816 delta = 9.01984e-05
204 Total integration points = 46071
205 Integrated electron density error = 0.000000323674
206 iter 6 energy = -75.5855144651 delta = 3.36742e-05
207 Total integration points = 46071
208 Integrated electron density error = 0.000000323665
209 iter 7 energy = -75.5855144651 delta = 6.42521e-07
210
211 HOMO is 1 B1 = -0.193593
212 LUMO is 4 A1 = 0.061257
213
214 total scf energy = -75.5855144651
215
216 SCF::compute: gradient accuracy = 3.4055335e-05
217
218 Initializing ShellExtent
219 nshell = 8
220 ncell = 29700
221 ave nsh/cell = 1.56051
222 max nsh/cell = 8
223 Total integration points = 46071
224 Integrated electron density error = 0.000000324113
225 Total Gradient:
226 1 O -0.0078378831 0.0000000000 0.0000000000
227 2 H 0.0039189415 0.0000000000 0.0102654851
228 3 H 0.0039189416 -0.0000000001 -0.0102654851
229
230 Max Gradient : 0.0102654851 0.0001000000 no
231 Max Displacement : 0.0243787327 0.0001000000 no
232 Gradient*Displace: 0.0005003886 0.0001000000 no
233
234 taking step of size 0.031641
235
236 CLKS: changing atomic coordinates:
237 Molecular formula: H2O
238 molecule<Molecule>: (
239 symmetry = c2v
240 symmetry_frame = [
241 [ -0.0000000000000000 0.0000000000000000 1.0000000000000000]
242 [ 1.0000000000000000 0.0000000000000000 -0.0000000000000000]
243 [ -0.0000000000000000 1.0000000000000000 -0.0000000000000000]]
244 unit = "angstrom"
245 { n atoms geometry }={
246 1 O [ -0.0830972674 0.0000000000 0.0000000000]
247 2 H [ 0.5183577998 -0.0000000000 0.7718265408]
248 3 H [ 0.5183577998 -0.0000000000 -0.7718265408]
249 }
250 )
251 Atomic Masses:
252 15.99491 1.00783 1.00783
253
254 SCF::compute: energy accuracy = 1.3942994e-07
255
256 Initializing ShellExtent
257 nshell = 8
258 ncell = 29700
259 ave nsh/cell = 1.56034
260 max nsh/cell = 8
261 integral intermediate storage = 236328 bytes
262 integral cache = 7760632 bytes
263 nuclear repulsion energy = 8.9956714060
264
265 Using symmetric orthogonalization.
266 n(SO): 10 1 3 5
267 Maximum orthogonalization residual = 4.62823
268 Minimum orthogonalization residual = 0.0230751
269 Total integration points = 4049
270 Integrated electron density error = -0.000075434847
271 iter 1 energy = -75.5855351102 delta = 2.14127e-01
272 Total integration points = 24639
273 Integrated electron density error = -0.000002263508
274 iter 2 energy = -75.5857546590 delta = 2.76941e-03
275 Total integration points = 24639
276 Integrated electron density error = -0.000002268078
277 iter 3 energy = -75.5857067343 delta = 1.76227e-03
278 Total integration points = 24639
279 Integrated electron density error = -0.000002265227
280 iter 4 energy = -75.5858087061 delta = 1.06679e-03
281 Total integration points = 46071
282 Integrated electron density error = 0.000000284333
283 iter 5 energy = -75.5858062046 delta = 5.35669e-05
284 Total integration points = 46071
285 Integrated electron density error = 0.000000284325
286 iter 6 energy = -75.5858062065 delta = 5.30103e-06
287 Total integration points = 46071
288 Integrated electron density error = 0.000000284327
289 iter 7 energy = -75.5858062065 delta = 1.45355e-07
290
291 HOMO is 1 B1 = -0.194720
292 LUMO is 4 A1 = 0.064238
293
294 total scf energy = -75.5858062065
295
296 SCF::compute: gradient accuracy = 1.3942994e-05
297
298 Initializing ShellExtent
299 nshell = 8
300 ncell = 29700
301 ave nsh/cell = 1.56034
302 max nsh/cell = 8
303 Total integration points = 46071
304 Integrated electron density error = 0.000000283758
305 Total Gradient:
306 1 O 0.0002845205 0.0000000000 -0.0000000001
307 2 H -0.0001422602 -0.0000000000 0.0016200347
308 3 H -0.0001422602 -0.0000000000 -0.0016200346
309
310 Max Gradient : 0.0016200347 0.0001000000 no
311 Max Displacement : 0.0068096250 0.0001000000 no
312 Gradient*Displace: 0.0000233945 0.0001000000 yes
313
314 taking step of size 0.009222
315
316 CLKS: changing atomic coordinates:
317 Molecular formula: H2O
318 molecule<Molecule>: (
319 symmetry = c2v
320 symmetry_frame = [
321 [ -0.0000000000000000 0.0000000000000000 1.0000000000000000]
322 [ 1.0000000000000000 0.0000000000000000 -0.0000000000000000]
323 [ -0.0000000000000000 1.0000000000000000 -0.0000000000000000]]
324 unit = "angstrom"
325 { n atoms geometry }={
326 1 O [ -0.0847474073 0.0000000000 0.0000000000]
327 2 H [ 0.5191828698 -0.0000000000 0.7682230421]
328 3 H [ 0.5191828698 -0.0000000000 -0.7682230421]
329 }
330 )
331 Atomic Masses:
332 15.99491 1.00783 1.00783
333
334 SCF::compute: energy accuracy = 2.6517164e-08
335
336 Initializing ShellExtent
337 nshell = 8
338 ncell = 29700
339 ave nsh/cell = 1.5604
340 max nsh/cell = 8
341 integral intermediate storage = 236328 bytes
342 integral cache = 7760632 bytes
343 nuclear repulsion energy = 9.0088975197
344
345 Using symmetric orthogonalization.
346 n(SO): 10 1 3 5
347 Maximum orthogonalization residual = 4.633
348 Minimum orthogonalization residual = 0.0230226
349 Total integration points = 4049
350 Integrated electron density error = -0.000092568625
351 iter 1 energy = -75.5857297286 delta = 2.13761e-01
352 Total integration points = 46071
353 Integrated electron density error = 0.000000259014
354 iter 2 energy = -75.5858184155 delta = 5.21906e-04
355 Total integration points = 46071
356 Integrated electron density error = 0.000000259078
357 iter 3 energy = -75.5858184622 delta = 1.49132e-04
358 Total integration points = 46071
359 Integrated electron density error = 0.000000259008
360 iter 4 energy = -75.5858192168 delta = 1.16785e-04
361 Total integration points = 46071
362 Integrated electron density error = 0.000000259189
363 iter 5 energy = -75.5858192911 delta = 3.11654e-05
364 Total integration points = 46071
365 Integrated electron density error = 0.000000259191
366 iter 6 energy = -75.5858192913 delta = 1.32398e-06
367 Total integration points = 46071
368 Integrated electron density error = 0.000000259191
369 iter 7 energy = -75.5858192913 delta = 7.47269e-08
370
371 HOMO is 1 B1 = -0.194989
372 LUMO is 4 A1 = 0.064536
373
374 total scf energy = -75.5858192913
375
376 SCF::compute: gradient accuracy = 2.6517164e-06
377
378 Initializing ShellExtent
379 nshell = 8
380 ncell = 29700
381 ave nsh/cell = 1.5604
382 max nsh/cell = 8
383 Total integration points = 46071
384 Integrated electron density error = 0.000000258739
385 Total Gradient:
386 1 O 0.0007309877 0.0000000000 -0.0000000000
387 2 H -0.0003654939 -0.0000000000 -0.0000474876
388 3 H -0.0003654939 0.0000000000 0.0000474876
389
390 Max Gradient : 0.0007309877 0.0001000000 no
391 Max Displacement : 0.0014817111 0.0001000000 no
392 Gradient*Displace: 0.0000015171 0.0001000000 yes
393
394 taking step of size 0.002737
395
396 CLKS: changing atomic coordinates:
397 Molecular formula: H2O
398 molecule<Molecule>: (
399 symmetry = c2v
400 symmetry_frame = [
401 [ -0.0000000000000000 0.0000000000000000 1.0000000000000000]
402 [ 1.0000000000000000 0.0000000000000000 -0.0000000000000000]
403 [ -0.0000000000000000 1.0000000000000000 -0.0000000000000000]]
404 unit = "angstrom"
405 { n atoms geometry }={
406 1 O [ -0.0855314951 0.0000000000 0.0000000000]
407 2 H [ 0.5195749137 -0.0000000000 0.7676235274]
408 3 H [ 0.5195749137 -0.0000000000 -0.7676235274]
409 }
410 )
411 Atomic Masses:
412 15.99491 1.00783 1.00783
413
414 SCF::compute: energy accuracy = 5.8942651e-09
415
416 Initializing ShellExtent
417 nshell = 8
418 ncell = 29700
419 ave nsh/cell = 1.56044
420 max nsh/cell = 8
421 integral intermediate storage = 236328 bytes
422 integral cache = 7760632 bytes
423 nuclear repulsion energy = 9.0068934222
424
425 Using symmetric orthogonalization.
426 n(SO): 10 1 3 5
427 Maximum orthogonalization residual = 4.63297
428 Minimum orthogonalization residual = 0.0230313
429 Total integration points = 4049
430 Integrated electron density error = -0.000093392379
431 iter 1 energy = -75.5857402277 delta = 2.13778e-01
432 Total integration points = 46071
433 Integrated electron density error = 0.000000250525
434 iter 2 energy = -75.5858200122 delta = 2.81373e-04
435 Total integration points = 46071
436 Integrated electron density error = 0.000000250478
437 iter 3 energy = -75.5858200704 delta = 8.50550e-05
438 Total integration points = 46071
439 Integrated electron density error = 0.000000250495
440 iter 4 energy = -75.5858201827 delta = 4.39644e-05
441 Total integration points = 46071
442 Integrated electron density error = 0.000000250520
443 iter 5 energy = -75.5858201899 delta = 9.70942e-06
444 Total integration points = 46071
445 Integrated electron density error = 0.000000250521
446 iter 6 energy = -75.5858201901 delta = 1.12408e-06
447 Total integration points = 46071
448 Integrated electron density error = 0.000000250523
449 iter 7 energy = -75.5858201901 delta = 1.41416e-07
450 Total integration points = 46071
451 Integrated electron density error = 0.000000250523
452 iter 8 energy = -75.5858201901 delta = 2.17779e-08
453
454 HOMO is 1 B1 = -0.195019
455 LUMO is 4 A1 = 0.064426
456
457 total scf energy = -75.5858201901
458
459 SCF::compute: gradient accuracy = 5.8942651e-07
460
461 Initializing ShellExtent
462 nshell = 8
463 ncell = 29700
464 ave nsh/cell = 1.56044
465 max nsh/cell = 8
466 Total integration points = 46071
467 Integrated electron density error = 0.000000250330
468 Total Gradient:
469 1 O 0.0001952379 0.0000000000 -0.0000000000
470 2 H -0.0000976189 -0.0000000000 -0.0000679605
471 3 H -0.0000976189 0.0000000000 0.0000679605
472
473 Max Gradient : 0.0001952379 0.0001000000 no
474 Max Displacement : 0.0003438315 0.0001000000 no
475 Gradient*Displace: 0.0000000899 0.0001000000 yes
476
477 taking step of size 0.000611
478
479 CLKS: changing atomic coordinates:
480 Molecular formula: H2O
481 molecule<Molecule>: (
482 symmetry = c2v
483 symmetry_frame = [
484 [ -0.0000000000000000 0.0000000000000000 1.0000000000000000]
485 [ 1.0000000000000000 0.0000000000000000 -0.0000000000000000]
486 [ -0.0000000000000000 1.0000000000000000 -0.0000000000000000]]
487 unit = "angstrom"
488 { n atoms geometry }={
489 1 O [ -0.0857134429 0.0000000000 0.0000000000]
490 2 H [ 0.5196658876 -0.0000000000 0.7675816845]
491 3 H [ 0.5196658876 -0.0000000000 -0.7675816845]
492 }
493 )
494 Atomic Masses:
495 15.99491 1.00783 1.00783
496
497 SCF::compute: energy accuracy = 1.6516184e-09
498
499 Initializing ShellExtent
500 nshell = 8
501 ncell = 29700
502 ave nsh/cell = 1.56044
503 max nsh/cell = 8
504 integral intermediate storage = 236328 bytes
505 integral cache = 7760632 bytes
506 nuclear repulsion energy = 9.0057060176
507
508 Using symmetric orthogonalization.
509 n(SO): 10 1 3 5
510 Maximum orthogonalization residual = 4.63276
511 Minimum orthogonalization residual = 0.0230363
512 Total integration points = 4049
513 Integrated electron density error = -0.000092997198
514 iter 1 energy = -75.5857414908 delta = 2.13821e-01
515 Total integration points = 46071
516 Integrated electron density error = 0.000000248919
517 iter 2 energy = -75.5858201456 delta = 7.97378e-05
518 Total integration points = 46071
519 Integrated electron density error = 0.000000248907
520 iter 3 energy = -75.5858202285 delta = 2.77170e-05
521 Total integration points = 46071
522 Integrated electron density error = 0.000000248896
523 iter 4 energy = -75.5858202357 delta = 1.08287e-05
524 Total integration points = 46071
525 Integrated electron density error = 0.000000248885
526 iter 5 energy = -75.5858202359 delta = 3.07445e-06
527 Total integration points = 46071
528 Integrated electron density error = 0.000000248886
529 iter 6 energy = -75.5858202361 delta = 1.20706e-06
530 Total integration points = 46071
531 Integrated electron density error = 0.000000248887
532 iter 7 energy = -75.5858202361 delta = 1.03503e-07
533 Total integration points = 46071
534 Integrated electron density error = 0.000000248887
535 iter 8 energy = -75.5858202361 delta = 2.44059e-08
536
537 HOMO is 1 B1 = -0.195017
538 LUMO is 4 A1 = 0.064378
539
540 total scf energy = -75.5858202361
541
542 SCF::compute: gradient accuracy = 1.6516184e-07
543
544 Initializing ShellExtent
545 nshell = 8
546 ncell = 29700
547 ave nsh/cell = 1.56044
548 max nsh/cell = 8
549 Total integration points = 46071
550 Integrated electron density error = 0.000000248854
551 Total Gradient:
552 1 O 0.0000053747 -0.0000000000 0.0000000000
553 2 H -0.0000026874 0.0000000000 -0.0000053186
554 3 H -0.0000026874 -0.0000000000 0.0000053186
555
556 Max Gradient : 0.0000053747 0.0001000000 yes
557 Max Displacement : 0.0000132850 0.0001000000 yes
558 Gradient*Displace: 0.0000000001 0.0001000000 yes
559
560 All convergence criteria have been met.
561 The optimization has converged.
562
563 Value of the MolecularEnergy: -75.5858202361
564
565 Closed Shell Kohn-Sham (CLKS) Parameters:
566 Function Parameters:
567 value_accuracy = 2.292587e-10 (1.651618e-09) (computed)
568 gradient_accuracy = 2.292587e-08 (1.651618e-07) (computed)
569 hessian_accuracy = 0.000000e+00 (1.000000e-04)
570
571 Molecular Coordinates:
572 IntMolecularCoor Parameters:
573 update_bmat = no
574 scale_bonds = 1
575 scale_bends = 1
576 scale_tors = 1
577 scale_outs = 1
578 symmetry_tolerance = 1.000000e-05
579 simple_tolerance = 1.000000e-03
580 coordinate_tolerance = 1.000000e-07
581 have_fixed_values = 0
582 max_update_steps = 100
583 max_update_disp = 0.500000
584 have_fixed_values = 0
585
586 Molecular formula: H2O
587 molecule<Molecule>: (
588 symmetry = c2v
589 symmetry_frame = [
590 [ -0.0000000000000000 0.0000000000000000 1.0000000000000000]
591 [ 1.0000000000000000 0.0000000000000000 -0.0000000000000000]
592 [ -0.0000000000000000 1.0000000000000000 -0.0000000000000000]]
593 unit = "angstrom"
594 { n atoms geometry }={
595 1 O [ -0.0857134429 0.0000000000 0.0000000000]
596 2 H [ 0.5196658876 -0.0000000000 0.7675816845]
597 3 H [ 0.5196658876 -0.0000000000 -0.7675816845]
598 }
599 )
600 Atomic Masses:
601 15.99491 1.00783 1.00783
602
603 Bonds:
604 STRE s1 0.97758 1 2 O-H
605 STRE s2 0.97758 1 3 O-H
606 Bends:
607 BEND b1 103.47545 2 1 3 H-O-H
608
609 SymmMolecularCoor Parameters:
610 change_coordinates = no
611 transform_hessian = yes
612 max_kappa2 = 10.000000
613
614 GaussianBasisSet:
615 nbasis = 19
616 nshell = 8
617 nprim = 19
618 name = "6-31G*"
619 Natural Population Analysis:
620 n atom charge ne(S) ne(P) ne(D)
621 1 O -0.955555 3.774268 5.170954 0.010333
622 2 H 0.477777 0.522223
623 3 H 0.477777 0.522223
624
625 SCF Parameters:
626 maxiter = 40
627 density_reset_frequency = 10
628 level_shift = 0.000000
629
630 CLSCF Parameters:
631 charge = 0
632 ndocc = 5
633 docc = [ 3 0 1 1 ]
634
635 Functional:
636 Standard Density Functional: XALPHA
637 Sum of Functionals:
638 +1.0000000000000000
639 XalphaFunctional: alpha = 0.70000000
640 Integrator:
641 RadialAngularIntegrator:
642 Pruned fine grid employed
643 CPU Wall
644mpqc: 20.71 23.20
645 NAO: 0.02 0.02
646 calc: 20.51 22.99
647 compute gradient: 7.76 8.93
648 nuc rep: 0.00 0.00
649 one electron gradient: 0.08 0.08
650 overlap gradient: 0.04 0.04
651 two electron gradient: 7.64 8.81
652 grad: 7.64 8.81
653 integrate: 6.34 7.48
654 two-body: 0.52 0.55
655 contribution: 0.10 0.14
656 start thread: 0.10 0.10
657 stop thread: 0.00 0.03
658 setup: 0.42 0.41
659 vector: 12.72 14.03
660 density: 0.02 0.02
661 evals: 0.02 0.04
662 extrap: 0.08 0.07
663 fock: 11.73 13.00
664 accum: 0.00 0.00
665 init pmax: 0.00 0.00
666 integrate: 11.13 12.37
667 local data: 0.00 0.01
668 setup: 0.15 0.11
669 start thread: 0.10 0.14
670 stop thread: 0.00 0.01
671 sum: 0.00 0.00
672 symm: 0.12 0.12
673 input: 0.18 0.19
674 vector: 0.03 0.04
675 density: 0.00 0.00
676 evals: 0.00 0.00
677 extrap: 0.01 0.01
678 fock: 0.01 0.02
679 accum: 0.00 0.00
680 ao_gmat: 0.00 0.01
681 start thread: 0.00 0.00
682 stop thread: 0.00 0.00
683 init pmax: 0.00 0.00
684 local data: 0.00 0.00
685 setup: 0.00 0.01
686 sum: 0.00 0.00
687 symm: 0.01 0.01
688
689 End Time: Sat Apr 6 14:00:52 2002
690
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