source: ThirdParty/mpqc_open/src/bin/mpqc/validate/INPUTINPUTS/ksh2oco.out@ 1ca493a

Candidate_v1.7.0 stable
Last change on this file since 1ca493a was 398fcd, checked in by Frederik Heber <heber@…>, 9 years ago

Converted validate subfolder into autotest suite.

  • so long only for target check0.
  • Property mode set to 100644
File size: 24.1 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 14:00:52 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_ksh2oco
84 restart_file = input_ksh2oco.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 = 11317
119 Integrated electron density error = -0.000021163120
120 iter 5 energy = -75.5840913366 delta = 9.68543e-04
121 Total integration points = 11317
122 Integrated electron density error = -0.000021193778
123 iter 6 energy = -75.5840970337 delta = 2.35175e-04
124 Total integration points = 11317
125 Integrated electron density error = -0.000021191218
126 iter 7 energy = -75.5840970936 delta = 3.42683e-05
127 Total integration points = 11317
128 Integrated electron density error = -0.000021191567
129 iter 8 energy = -75.5840970966 delta = 6.08866e-06
130
131 HOMO is 1 B1 = -0.196971
132 LUMO is 4 A1 = 0.073993
133
134 total scf energy = -75.5840970966
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 = 11317
144 Integrated electron density error = -0.000021154051
145 Total Gradient:
146 1 O 0.0380020756 0.0000000001 -0.0000000007
147 2 H -0.0190010378 -0.0000000001 -0.0230747951
148 3 H -0.0190010378 0.0000000001 0.0230747959
149
150 Max Gradient : 0.0380020756 0.0001000000 no
151 Max Displacement : 0.0586509809 0.0001000000 no
152 Gradient*Displace: 0.0047399147 0.0001000000 no
153
154 taking step of size 0.112098
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 [ -0.0830019992 0.0000000000 0.0000000000]
167 2 H [ 0.5183101657 -0.0000000000 0.7850367647]
168 3 H [ 0.5183101657 -0.0000000000 -0.7850367647]
169 }
170 )
171 Atomic Masses:
172 15.99491 1.00783 1.00783
173
174 SCF::compute: energy accuracy = 3.4080618e-07
175
176 Initializing ShellExtent
177 nshell = 8
178 ncell = 29700
179 ave nsh/cell = 1.56047
180 max nsh/cell = 8
181 integral intermediate storage = 236328 bytes
182 integral cache = 7760632 bytes
183 nuclear repulsion energy = 8.8991934753
184
185 Using symmetric orthogonalization.
186 n(SO): 10 1 3 5
187 Maximum orthogonalization residual = 4.60115
188 Minimum orthogonalization residual = 0.0234737
189 Total integration points = 4049
190 Integrated electron density error = 0.000029624752
191 iter 1 energy = -75.5822036016 delta = 2.11810e-01
192 Total integration points = 11317
193 Integrated electron density error = -0.000001323836
194 iter 2 energy = -75.5843307873 delta = 1.44770e-02
195 Total integration points = 11317
196 Integrated electron density error = -0.000002030426
197 iter 3 energy = -75.5832328529 delta = 8.52697e-03
198 Total integration points = 11317
199 Integrated electron density error = -0.000001618151
200 iter 4 energy = -75.5855020871 delta = 4.78374e-03
201 Total integration points = 11317
202 Integrated electron density error = -0.000001623013
203 iter 5 energy = -75.5855031304 delta = 9.05206e-05
204 Total integration points = 11317
205 Integrated electron density error = -0.000001618744
206 iter 6 energy = -75.5855032159 delta = 3.47271e-05
207 Total integration points = 11317
208 Integrated electron density error = -0.000001618765
209 iter 7 energy = -75.5855032159 delta = 4.84809e-07
210
211 HOMO is 1 B1 = -0.193566
212 LUMO is 4 A1 = 0.061210
213
214 total scf energy = -75.5855032159
215
216 SCF::compute: gradient accuracy = 3.4080618e-05
217
218 Initializing ShellExtent
219 nshell = 8
220 ncell = 29700
221 ave nsh/cell = 1.56047
222 max nsh/cell = 8
223 Total integration points = 11317
224 Integrated electron density error = -0.000001616200
225 Total Gradient:
226 1 O -0.0078877611 -0.0000000000 -0.0000000000
227 2 H 0.0039438805 0.0000000000 0.0102503208
228 3 H 0.0039438806 -0.0000000000 -0.0102503207
229
230 Max Gradient : 0.0102503208 0.0001000000 no
231 Max Displacement : 0.0243330497 0.0001000000 no
232 Gradient*Displace: 0.0004999781 0.0001000000 no
233
234 taking step of size 0.031634
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 [ -0.0829512364 0.0000000000 0.0000000000]
247 2 H [ 0.5182847843 -0.0000000000 0.7721602685]
248 3 H [ 0.5182847843 -0.0000000000 -0.7721602685]
249 }
250 )
251 Atomic Masses:
252 15.99491 1.00783 1.00783
253
254 SCF::compute: energy accuracy = 1.3900762e-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 = 8.9943855590
264
265 Using symmetric orthogonalization.
266 n(SO): 10 1 3 5
267 Maximum orthogonalization residual = 4.62777
268 Minimum orthogonalization residual = 0.0230803
269 Total integration points = 4049
270 Integrated electron density error = -0.000073666823
271 iter 1 energy = -75.5855339144 delta = 2.14130e-01
272 Total integration points = 11317
273 Integrated electron density error = -0.000013302827
274 iter 2 energy = -75.5857388951 delta = 2.78603e-03
275 Total integration points = 11317
276 Integrated electron density error = -0.000013128717
277 iter 3 energy = -75.5856904889 delta = 1.77152e-03
278 Total integration points = 11317
279 Integrated electron density error = -0.000013251739
280 iter 4 energy = -75.5857933692 delta = 1.07119e-03
281 Total integration points = 11317
282 Integrated electron density error = -0.000013242665
283 iter 5 energy = -75.5857935857 delta = 5.31315e-05
284 Total integration points = 11317
285 Integrated electron density error = -0.000013243266
286 iter 6 energy = -75.5857935876 delta = 4.85993e-06
287 Total integration points = 11317
288 Integrated electron density error = -0.000013243260
289 iter 7 energy = -75.5857935876 delta = 1.42785e-07
290
291 HOMO is 1 B1 = -0.194691
292 LUMO is 4 A1 = 0.064206
293
294 total scf energy = -75.5857935876
295
296 SCF::compute: gradient accuracy = 1.3900762e-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 = 11317
304 Integrated electron density error = -0.000013244740
305 Total Gradient:
306 1 O 0.0003182616 -0.0000000000 -0.0000000001
307 2 H -0.0001591308 0.0000000000 0.0015785174
308 3 H -0.0001591308 0.0000000000 -0.0015785172
309
310 Max Gradient : 0.0015785174 0.0001000000 no
311 Max Displacement : 0.0066683304 0.0001000000 no
312 Gradient*Displace: 0.0000225314 0.0001000000 yes
313
314 taking step of size 0.009061
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 [ -0.0845909431 0.0000000000 0.0000000000]
327 2 H [ 0.5191046377 -0.0000000000 0.7686315397]
328 3 H [ 0.5191046377 -0.0000000000 -0.7686315397]
329 }
330 )
331 Atomic Masses:
332 15.99491 1.00783 1.00783
333
334 SCF::compute: energy accuracy = 2.5956611e-08
335
336 Initializing ShellExtent
337 nshell = 8
338 ncell = 29700
339 ave nsh/cell = 1.56044
340 max nsh/cell = 8
341 integral intermediate storage = 236328 bytes
342 integral cache = 7760632 bytes
343 nuclear repulsion energy = 9.0071525117
344
345 Using symmetric orthogonalization.
346 n(SO): 10 1 3 5
347 Maximum orthogonalization residual = 4.63241
348 Minimum orthogonalization residual = 0.0230296
349 Total integration points = 4049
350 Integrated electron density error = -0.000090402102
351 iter 1 energy = -75.5857316763 delta = 2.13759e-01
352 Total integration points = 11317
353 Integrated electron density error = -0.000016421510
354 iter 2 energy = -75.5858054755 delta = 5.13917e-04
355 Total integration points = 11317
356 Integrated electron density error = -0.000016420792
357 iter 3 energy = -75.5858055306 delta = 1.43121e-04
358 Total integration points = 11317
359 Integrated electron density error = -0.000016434619
360 iter 4 energy = -75.5858062179 delta = 1.12381e-04
361 Total integration points = 11317
362 Integrated electron density error = -0.000016429313
363 iter 5 energy = -75.5858062899 delta = 3.05897e-05
364 Total integration points = 11317
365 Integrated electron density error = -0.000016429463
366 iter 6 energy = -75.5858062901 delta = 1.26287e-06
367 Total integration points = 11317
368 Integrated electron density error = -0.000016429455
369 iter 7 energy = -75.5858062901 delta = 6.44890e-08
370
371 HOMO is 1 B1 = -0.194953
372 LUMO is 4 A1 = 0.064492
373
374 total scf energy = -75.5858062901
375
376 SCF::compute: gradient accuracy = 2.5956611e-06
377
378 Initializing ShellExtent
379 nshell = 8
380 ncell = 29700
381 ave nsh/cell = 1.56044
382 max nsh/cell = 8
383 Total integration points = 11317
384 Integrated electron density error = -0.000016430810
385 Total Gradient:
386 1 O 0.0007372045 0.0000000000 0.0000000000
387 2 H -0.0003686023 -0.0000000000 -0.0000414800
388 3 H -0.0003686023 0.0000000000 0.0000414800
389
390 Max Gradient : 0.0007372045 0.0001000000 no
391 Max Displacement : 0.0015228854 0.0001000000 no
392 Gradient*Displace: 0.0000015856 0.0001000000 yes
393
394 taking step of size 0.002821
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 [ -0.0853968195 0.0000000000 0.0000000000]
407 2 H [ 0.5195075758 -0.0000000000 0.7680037107]
408 3 H [ 0.5195075758 -0.0000000000 -0.7680037107]
409 }
410 )
411 Atomic Masses:
412 15.99491 1.00783 1.00783
413
414 SCF::compute: energy accuracy = 5.9359078e-09
415
416 Initializing ShellExtent
417 nshell = 8
418 ncell = 29700
419 ave nsh/cell = 1.56047
420 max nsh/cell = 8
421 integral intermediate storage = 236328 bytes
422 integral cache = 7760632 bytes
423 nuclear repulsion energy = 9.0051846887
424
425 Using symmetric orthogonalization.
426 n(SO): 10 1 3 5
427 Maximum orthogonalization residual = 4.6324
428 Minimum orthogonalization residual = 0.0230381
429 Total integration points = 4049
430 Integrated electron density error = -0.000091354899
431 iter 1 energy = -75.5857418056 delta = 2.13776e-01
432 Total integration points = 11317
433 Integrated electron density error = -0.000017014719
434 iter 2 energy = -75.5858070562 delta = 2.86401e-04
435 Total integration points = 11317
436 Integrated electron density error = -0.000017034395
437 iter 3 energy = -75.5858071050 delta = 8.44351e-05
438 Total integration points = 11317
439 Integrated electron density error = -0.000017029037
440 iter 4 energy = -75.5858072193 delta = 4.40697e-05
441 Total integration points = 11317
442 Integrated electron density error = -0.000017029957
443 iter 5 energy = -75.5858072262 delta = 9.31391e-06
444 Total integration points = 11317
445 Integrated electron density error = -0.000017030032
446 iter 6 energy = -75.5858072264 delta = 1.09688e-06
447 Total integration points = 11317
448 Integrated electron density error = -0.000017030023
449 iter 7 energy = -75.5858072264 delta = 1.29177e-07
450 Total integration points = 11317
451 Integrated electron density error = -0.000017030025
452 iter 8 energy = -75.5858072264 delta = 2.03986e-08
453
454 HOMO is 1 B1 = -0.194985
455 LUMO is 4 A1 = 0.064382
456
457 total scf energy = -75.5858072264
458
459 SCF::compute: gradient accuracy = 5.9359078e-07
460
461 Initializing ShellExtent
462 nshell = 8
463 ncell = 29700
464 ave nsh/cell = 1.56047
465 max nsh/cell = 8
466 Total integration points = 11317
467 Integrated electron density error = -0.000017030991
468 Total Gradient:
469 1 O 0.0001979261 -0.0000000000 -0.0000000000
470 2 H -0.0000989630 -0.0000000000 -0.0000698431
471 3 H -0.0000989630 0.0000000000 0.0000698431
472
473 Max Gradient : 0.0001979261 0.0001000000 no
474 Max Displacement : 0.0003479700 0.0001000000 no
475 Gradient*Displace: 0.0000000922 0.0001000000 yes
476
477 taking step of size 0.000619
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 [ -0.0855809572 0.0000000000 0.0000000000]
490 2 H [ 0.5195996447 -0.0000000000 0.7679617079]
491 3 H [ 0.5195996447 -0.0000000000 -0.7679617079]
492 }
493 )
494 Atomic Masses:
495 15.99491 1.00783 1.00783
496
497 SCF::compute: energy accuracy = 1.6761463e-09
498
499 Initializing ShellExtent
500 nshell = 8
501 ncell = 29700
502 ave nsh/cell = 1.56051
503 max nsh/cell = 8
504 integral intermediate storage = 236328 bytes
505 integral cache = 7760632 bytes
506 nuclear repulsion energy = 9.0039817280
507
508 Using symmetric orthogonalization.
509 n(SO): 10 1 3 5
510 Maximum orthogonalization residual = 4.63219
511 Minimum orthogonalization residual = 0.0230431
512 Total integration points = 4049
513 Integrated electron density error = -0.000090952623
514 iter 1 energy = -75.5857431083 delta = 2.13820e-01
515 Total integration points = 11317
516 Integrated electron density error = -0.000017069177
517 iter 2 energy = -75.5858071904 delta = 7.90372e-05
518 Total integration points = 11317
519 Integrated electron density error = -0.000017077580
520 iter 3 energy = -75.5858072669 delta = 2.67193e-05
521 Total integration points = 11317
522 Integrated electron density error = -0.000017080260
523 iter 4 energy = -75.5858072735 delta = 1.06559e-05
524 Total integration points = 11317
525 Integrated electron density error = -0.000017080515
526 iter 5 energy = -75.5858072736 delta = 1.03554e-06
527 Total integration points = 11317
528 Integrated electron density error = -0.000017080544
529 iter 6 energy = -75.5858072736 delta = 2.62445e-07
530 Total integration points = 11317
531 Integrated electron density error = -0.000017080522
532 iter 7 energy = -75.5858072736 delta = 1.48084e-07
533 Total integration points = 11317
534 Integrated electron density error = -0.000017080525
535 iter 8 energy = -75.5858072736 delta = 2.80704e-08
536
537 HOMO is 1 B1 = -0.194983
538 LUMO is 4 A1 = 0.064334
539
540 total scf energy = -75.5858072736
541
542 SCF::compute: gradient accuracy = 1.6761463e-07
543
544 Initializing ShellExtent
545 nshell = 8
546 ncell = 29700
547 ave nsh/cell = 1.56051
548 max nsh/cell = 8
549 Total integration points = 11317
550 Integrated electron density error = -0.000017080664
551 Total Gradient:
552 1 O 0.0000062196 -0.0000000000 -0.0000000000
553 2 H -0.0000031098 0.0000000000 -0.0000060255
554 3 H -0.0000031098 -0.0000000000 0.0000060255
555
556 Max Gradient : 0.0000062196 0.0001000000 yes
557 Max Displacement : 0.0000147693 0.0001000000 yes
558 Gradient*Displace: 0.0000000002 0.0001000000 yes
559
560 All convergence criteria have been met.
561 The optimization has converged.
562
563 Value of the MolecularEnergy: -75.5858072736
564
565 Closed Shell Kohn-Sham (CLKS) Parameters:
566 Function Parameters:
567 value_accuracy = 2.091521e-10 (1.676146e-09) (computed)
568 gradient_accuracy = 2.091521e-08 (1.676146e-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 [ -0.0855809572 0.0000000000 0.0000000000]
596 2 H [ 0.5195996447 -0.0000000000 0.7679617079]
597 3 H [ 0.5195996447 -0.0000000000 -0.7679617079]
598 }
599 )
600 Atomic Masses:
601 15.99491 1.00783 1.00783
602
603 Bonds:
604 STRE s1 0.97776 1 2 O-H
605 STRE s2 0.97776 1 3 O-H
606 Bends:
607 BEND b1 103.52132 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 -0.955667 3.774306 5.171036 0.010325
622 2 H 0.477833 0.522167
623 3 H 0.477833 0.522167
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 coarse grid employed
643 CPU Wall
644mpqc: 7.94 9.02
645 NAO: 0.02 0.02
646 calc: 7.74 8.81
647 compute gradient: 2.89 3.32
648 nuc rep: 0.00 0.00
649 one electron gradient: 0.07 0.08
650 overlap gradient: 0.04 0.04
651 two electron gradient: 2.78 3.21
652 grad: 2.78 3.21
653 integrate: 1.48 1.88
654 two-body: 0.53 0.55
655 contribution: 0.11 0.14
656 start thread: 0.10 0.10
657 stop thread: 0.00 0.03
658 setup: 0.42 0.41
659 vector: 4.81 5.46
660 density: 0.01 0.02
661 evals: 0.05 0.04
662 extrap: 0.05 0.07
663 fock: 3.80 4.43
664 accum: 0.00 0.00
665 init pmax: 0.00 0.00
666 integrate: 3.19 3.79
667 local data: 0.01 0.00
668 setup: 0.11 0.10
669 start thread: 0.12 0.14
670 stop thread: 0.00 0.01
671 sum: 0.00 0.00
672 symm: 0.11 0.12
673 input: 0.18 0.19
674 vector: 0.03 0.04
675 density: 0.01 0.00
676 evals: 0.00 0.00
677 extrap: 0.00 0.01
678 fock: 0.02 0.02
679 accum: 0.00 0.00
680 ao_gmat: 0.01 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: 0.01 0.01
686 sum: 0.00 0.00
687 symm: 0.00 0.01
688
689 End Time: Sat Apr 6 14:01:01 2002
690
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