source: ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OFRQINPUTS/h2ofrq_mp200sto3gc2vfrq.out

Candidate_v1.7.1 stable v1.7.1
Last change on this file 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: 39.5 KB
RevLine 
[398fcd]1
2 MPQC: Massively Parallel Quantum Chemistry
3 Version 2.1.0-alpha-gcc3
4
5 Machine: i686-pc-linux-gnu
6 User: cljanss@aros.ca.sandia.gov
7 Start Time: Sat Apr 6 13:35:19 2002
8
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.
14
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/sto-3g.kv.
22 Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.
23
24 CLSCF::init: total charge = 0
25
26 docc = [ 5 ]
27 nbasis = 7
28
29 CLSCF::init: total charge = 0
30
31 docc = [ 5 ]
32 nbasis = 7
33 Using symmetric orthogonalization.
34 n(SO): 7
35 Maximum orthogonalization residual = 1.9104
36 Minimum orthogonalization residual = 0.344888
37
38 Molecular formula H2O
39
40 MPQC options:
41 matrixkit = <ReplSCMatrixKit>
42 filename = h2ofrq_mp200sto3gc2vfrq
43 restart_file = h2ofrq_mp200sto3gc2vfrq.ckpt
44 restart = no
45 checkpoint = no
46 savestate = no
47 do_energy = yes
48 do_gradient = no
49 optimize = no
50 write_pdb = no
51 print_mole = yes
52 print_timings = yes
53
54 Entered memgrp based MP2 routine
55 nproc = 1
56 Memory available per node: 32000000 Bytes
57 Static memory used per node: 840 Bytes
58 Total memory used per node: 24200 Bytes
59 Memory required for one pass: 24200 Bytes
60 Minimum memory required: 8968 Bytes
61 Batch size: 5
62 npass rest nbasis nshell nfuncmax
63 1 0 7 4 4
64 nocc nvir nfzc nfzv
65 5 2 0 0
66
67 SCF::compute: energy accuracy = 1.0000000e-08
68
69 integral intermediate storage = 31876 bytes
70 integral cache = 31967676 bytes
71 Using symmetric orthogonalization.
72 n(SO): 7
73 Maximum orthogonalization residual = 1.9104
74 Minimum orthogonalization residual = 0.344888
75 Using guess wavefunction as starting vector
76
77 SCF::compute: energy accuracy = 1.0000000e-06
78
79 integral intermediate storage = 31876 bytes
80 integral cache = 31967676 bytes
81 Starting from core Hamiltonian guess
82
83 nuclear repulsion energy = 9.1571164588
84
85 733 integrals
86 iter 1 energy = -74.6468200575 delta = 7.47196e-01
87 733 integrals
88 iter 2 energy = -74.9403205745 delta = 2.23216e-01
89 733 integrals
90 iter 3 energy = -74.9595428818 delta = 6.69340e-02
91 733 integrals
92 iter 4 energy = -74.9606520926 delta = 2.02576e-02
93 733 integrals
94 iter 5 energy = -74.9607020706 delta = 4.09811e-03
95 733 integrals
96 iter 6 energy = -74.9607024821 delta = 3.66040e-04
97 733 integrals
98 iter 7 energy = -74.9607024827 delta = 1.47732e-05
99
100 HOMO is 5 A = -0.386942
101 LUMO is 6 A = 0.592900
102
103 total scf energy = -74.9607024827
104
105 nuclear repulsion energy = 9.1571164588
106
107 733 integrals
108 iter 1 energy = -74.9607024827 delta = 7.72168e-01
109 733 integrals
110 iter 2 energy = -74.9607024827 delta = 6.14966e-10
111
112 HOMO is 5 A = -0.386942
113 LUMO is 6 A = 0.592900
114
115 total scf energy = -74.9607024827
116
117 Memory used for integral intermediates: 31876 Bytes
118 Memory used for integral storage: 15972802 Bytes
119 Size of global distributed array: 9800 Bytes
120 Beginning pass 1
121 Begin loop over shells (erep, 1.+2. q.t.)
122 working on shell pair ( 0 0), 20.0% complete
123 working on shell pair ( 1 1), 40.0% complete
124 working on shell pair ( 2 1), 60.0% complete
125 working on shell pair ( 3 0), 80.0% complete
126 working on shell pair ( 3 2), 100.0% complete
127 End of loop over shells
128 Begin third q.t.
129 End of third q.t.
130 Begin fourth q.t.
131 End of fourth q.t.
132
133 Largest first order coefficients (unique):
134 1 -0.05481866 3 A 3 A -> 7 A 7 A (+-+-)
135 2 -0.03186323 4 A 4 A -> 6 A 6 A (+-+-)
136 3 -0.03140095 4 A 3 A -> 6 A 7 A (+-+-)
137 4 -0.03056878 3 A 3 A -> 6 A 6 A (+-+-)
138 5 -0.02802046 4 A 4 A -> 7 A 7 A (+-+-)
139 6 -0.02720709 2 A 2 A -> 6 A 6 A (+-+-)
140 7 -0.02397865 3 A 2 A -> 7 A 6 A (+-+-)
141 8 -0.02153057 4 A 2 A -> 6 A 6 A (+-+-)
142 9 -0.01973867 5 A 5 A -> 6 A 6 A (+-+-)
143 10 -0.01868584 4 A 3 A -> 7 A 6 A (+-+-)
144
145 RHF energy [au]: -74.960702482710
146 MP2 correlation energy [au]: -0.035043444833
147 MP2 energy [au]: -74.995745927543
148
149 Value of the MolecularEnergy: -74.9957459275
150
151 The external rank is 6
152 Computing molecular hessian from 6 displacements:
153 Starting at displacement: 0
154 Hessian options:
155 displacement: 0.01 bohr
156 gradient_accuracy: 1e-05 au
157 eliminate_cubic_terms: yes
158 only_totally_symmetric: no
159
160 Beginning displacement 0:
161 Molecule: setting point group to c1
162 Displacement is A1 in c2v. Using point group c1 for displaced molecule.
163 Using symmetric orthogonalization.
164 n(SO): 7
165 Maximum orthogonalization residual = 1.9104
166 Minimum orthogonalization residual = 0.344888
167
168 Entered memgrp based MP2 routine
169 nproc = 1
170 Memory available per node: 32000000 Bytes
171 Static memory used per node: 1736 Bytes
172 Total memory used per node: 25096 Bytes
173 Memory required for one pass: 25096 Bytes
174 Minimum memory required: 9864 Bytes
175 Batch size: 5
176 npass rest nbasis nshell nfuncmax
177 1 0 7 4 4
178 nocc nvir nfzc nfzv
179 5 2 0 0
180
181 SCF::compute: energy accuracy = 1.0000000e-08
182
183 integral intermediate storage = 31876 bytes
184 integral cache = 31967676 bytes
185 nuclear repulsion energy = 9.1571164588
186
187 Using symmetric orthogonalization.
188 n(SO): 7
189 Maximum orthogonalization residual = 1.9104
190 Minimum orthogonalization residual = 0.344888
191 733 integrals
192 iter 1 energy = -74.9607024827 delta = 7.72168e-01
193 733 integrals
194 iter 2 energy = -74.9607024827 delta = 3.09484e-11
195
196 HOMO is 5 A = -0.386942
197 LUMO is 6 A = 0.592900
198
199 total scf energy = -74.9607024827
200
201 Memory used for integral intermediates: 114844 Bytes
202 Memory used for integral storage: 15931766 Bytes
203 Size of global distributed array: 9800 Bytes
204 Beginning pass 1
205 Begin loop over shells (erep, 1.+2. q.t.)
206 working on shell pair ( 0 0), 20.0% complete
207 working on shell pair ( 1 1), 40.0% complete
208 working on shell pair ( 2 1), 60.0% complete
209 working on shell pair ( 3 0), 80.0% complete
210 working on shell pair ( 3 2), 100.0% complete
211 End of loop over shells
212 Begin third q.t.
213 End of third q.t.
214 Begin fourth q.t.
215 End of fourth q.t.
216 Begin third and fourth q.b.t.
217 working on shell pair ( 0 0), 20.0% complete
218 working on shell pair ( 1 1), 40.0% complete
219 working on shell pair ( 2 1), 60.0% complete
220 working on shell pair ( 3 0), 80.0% complete
221 working on shell pair ( 3 2), 100.0% complete
222 End of third and fourth q.b.t.
223 Done with pass 1
224
225 Largest first order coefficients (unique):
226 1 -0.05481866 3 A 3 A -> 7 A 7 A (+-+-)
227 2 -0.03186323 4 A 4 A -> 6 A 6 A (+-+-)
228 3 -0.03140095 4 A 3 A -> 6 A 7 A (+-+-)
229 4 -0.03056878 3 A 3 A -> 6 A 6 A (+-+-)
230 5 -0.02802046 4 A 4 A -> 7 A 7 A (+-+-)
231 6 -0.02720709 2 A 2 A -> 6 A 6 A (+-+-)
232 7 -0.02397865 3 A 2 A -> 7 A 6 A (+-+-)
233 8 -0.02153057 4 A 2 A -> 6 A 6 A (+-+-)
234 9 -0.01973867 5 A 5 A -> 6 A 6 A (+-+-)
235 10 -0.01868584 4 A 3 A -> 7 A 6 A (+-+-)
236
237 RHF energy [au]: -74.960702482710
238 MP2 correlation energy [au]: -0.035043444832
239 MP2 energy [au]: -74.995745927541
240
241 D1(MP2) = 0.00619445
242 S2 matrix 1-norm = 0.00705024
243 S2 matrix inf-norm = 0.00612560
244 S2 diagnostic = 0.00213415
245
246 Largest S2 values (unique determinants):
247 1 0.00612560 4 A -> 6 A
248 2 0.00267857 3 A -> 7 A
249 3 0.00092097 2 A -> 6 A
250 4 0.00000367 1 A -> 6 A
251 5 0.00000000 3 A -> 6 A
252 6 -0.00000000 4 A -> 7 A
253 7 -0.00000000 2 A -> 7 A
254 8 0.00000000 1 A -> 7 A
255 9 0.00000000 5 A -> 6 A
256 10 0.00000000 5 A -> 7 A
257
258 D2(MP1) = 0.07895280
259
260 CPHF: iter = 1 rms(P) = 0.0027245993 eps = 0.0000000100
261 CPHF: iter = 2 rms(P) = 0.0001461834 eps = 0.0000000100
262 CPHF: iter = 3 rms(P) = 0.0000006031 eps = 0.0000000100
263 CPHF: iter = 4 rms(P) = 0.0000000000 eps = 0.0000000100
264
265 Total MP2 gradient [au]:
266 1 O -0.0000000000 0.0000000000 -0.1043510724
267 2 H -0.0273216636 0.0000000000 0.0521755362
268 3 H 0.0273216636 0.0000000000 0.0521755362
269
270 Beginning displacement 1:
271 Molecule: setting point group to c1
272 Displacement is A1 in c2v. Using point group c1 for displaced molecule.
273 Using symmetric orthogonalization.
274 n(SO): 7
275 Maximum orthogonalization residual = 1.90902
276 Minimum orthogonalization residual = 0.346604
277
278 Entered memgrp based MP2 routine
279 nproc = 1
280 Memory available per node: 32000000 Bytes
281 Static memory used per node: 1736 Bytes
282 Total memory used per node: 25096 Bytes
283 Memory required for one pass: 25096 Bytes
284 Minimum memory required: 9864 Bytes
285 Batch size: 5
286 npass rest nbasis nshell nfuncmax
287 1 0 7 4 4
288 nocc nvir nfzc nfzv
289 5 2 0 0
290
291 SCF::compute: energy accuracy = 1.0000000e-08
292
293 integral intermediate storage = 31876 bytes
294 integral cache = 31967676 bytes
295 nuclear repulsion energy = 9.1315880753
296
297 Using symmetric orthogonalization.
298 n(SO): 7
299 Maximum orthogonalization residual = 1.90902
300 Minimum orthogonalization residual = 0.346604
301 733 integrals
302 iter 1 energy = -74.9614609243 delta = 7.71653e-01
303 733 integrals
304 iter 2 energy = -74.9614844142 delta = 2.31284e-03
305 733 integrals
306 iter 3 energy = -74.9614880008 delta = 9.87747e-04
307 733 integrals
308 iter 4 energy = -74.9614883692 delta = 3.82748e-04
309 733 integrals
310 iter 5 energy = -74.9614883754 delta = 4.11302e-05
311 733 integrals
312 iter 6 energy = -74.9614883755 delta = 4.14321e-06
313 733 integrals
314 iter 7 energy = -74.9614883755 delta = 1.12944e-09
315
316 HOMO is 5 A = -0.387349
317 LUMO is 6 A = 0.591518
318
319 total scf energy = -74.9614883755
320
321 Memory used for integral intermediates: 114844 Bytes
322 Memory used for integral storage: 15931766 Bytes
323 Size of global distributed array: 9800 Bytes
324 Beginning pass 1
325 Begin loop over shells (erep, 1.+2. q.t.)
326 working on shell pair ( 0 0), 20.0% complete
327 working on shell pair ( 1 1), 40.0% complete
328 working on shell pair ( 2 1), 60.0% complete
329 working on shell pair ( 3 0), 80.0% complete
330 working on shell pair ( 3 2), 100.0% complete
331 End of loop over shells
332 Begin third q.t.
333 End of third q.t.
334 Begin fourth q.t.
335 End of fourth q.t.
336 Begin third and fourth q.b.t.
337 working on shell pair ( 0 0), 20.0% complete
338 working on shell pair ( 1 1), 40.0% complete
339 working on shell pair ( 2 1), 60.0% complete
340 working on shell pair ( 3 0), 80.0% complete
341 working on shell pair ( 3 2), 100.0% complete
342 End of third and fourth q.b.t.
343 Done with pass 1
344
345 Largest first order coefficients (unique):
346 1 -0.05525464 3 A 3 A -> 7 A 7 A (+-+-)
347 2 -0.03231683 4 A 4 A -> 6 A 6 A (+-+-)
348 3 0.03186682 4 A 3 A -> 6 A 7 A (+-+-)
349 4 -0.03052551 3 A 3 A -> 6 A 6 A (+-+-)
350 5 -0.02825762 4 A 4 A -> 7 A 7 A (+-+-)
351 6 -0.02723349 2 A 2 A -> 6 A 6 A (+-+-)
352 7 -0.02397602 3 A 2 A -> 7 A 6 A (+-+-)
353 8 0.02151386 4 A 2 A -> 6 A 6 A (+-+-)
354 9 -0.01970058 5 A 5 A -> 6 A 6 A (+-+-)
355 10 0.01881837 4 A 3 A -> 7 A 6 A (+-+-)
356
357 RHF energy [au]: -74.961488375502
358 MP2 correlation energy [au]: -0.035361298306
359 MP2 energy [au]: -74.996849673808
360
361 D1(MP2) = 0.00622787
362 S2 matrix 1-norm = 0.00703426
363 S2 matrix inf-norm = 0.00616782
364 S2 diagnostic = 0.00214636
365
366 Largest S2 values (unique determinants):
367 1 -0.00616782 4 A -> 6 A
368 2 0.00269854 3 A -> 7 A
369 3 0.00086273 2 A -> 6 A
370 4 0.00000371 1 A -> 6 A
371 5 -0.00000000 2 A -> 7 A
372 6 0.00000000 4 A -> 7 A
373 7 -0.00000000 3 A -> 6 A
374 8 -0.00000000 5 A -> 6 A
375 9 -0.00000000 1 A -> 7 A
376 10 -0.00000000 5 A -> 7 A
377
378 D2(MP1) = 0.07957792
379
380 CPHF: iter = 1 rms(P) = 0.0027535775 eps = 0.0000000100
381 CPHF: iter = 2 rms(P) = 0.0001551833 eps = 0.0000000100
382 CPHF: iter = 3 rms(P) = 0.0000005838 eps = 0.0000000100
383 CPHF: iter = 4 rms(P) = 0.0000000000 eps = 0.0000000100
384
385 Total MP2 gradient [au]:
386 1 O 0.0000000000 -0.0000000000 -0.0986811215
387 2 H -0.0252418409 -0.0000000000 0.0493405607
388 3 H 0.0252418409 0.0000000000 0.0493405607
389
390 Beginning displacement 2:
391 Molecule: setting point group to c1
392 Displacement is A1 in c2v. Using point group c1 for displaced molecule.
393 Using symmetric orthogonalization.
394 n(SO): 7
395 Maximum orthogonalization residual = 1.91565
396 Minimum orthogonalization residual = 0.342287
397
398 Entered memgrp based MP2 routine
399 nproc = 1
400 Memory available per node: 32000000 Bytes
401 Static memory used per node: 1736 Bytes
402 Total memory used per node: 25096 Bytes
403 Memory required for one pass: 25096 Bytes
404 Minimum memory required: 9864 Bytes
405 Batch size: 5
406 npass rest nbasis nshell nfuncmax
407 1 0 7 4 4
408 nocc nvir nfzc nfzv
409 5 2 0 0
410
411 SCF::compute: energy accuracy = 1.0000000e-08
412
413 integral intermediate storage = 31876 bytes
414 integral cache = 31967676 bytes
415 nuclear repulsion energy = 9.1948760979
416
417 Using symmetric orthogonalization.
418 n(SO): 7
419 Maximum orthogonalization residual = 1.91565
420 Minimum orthogonalization residual = 0.342287
421 733 integrals
422 iter 1 energy = -74.9601887271 delta = 7.73561e-01
423 733 integrals
424 iter 2 energy = -74.9602556469 delta = 3.86138e-03
425 733 integrals
426 iter 3 energy = -74.9602631504 delta = 1.39208e-03
427 733 integrals
428 iter 4 energy = -74.9602640485 delta = 5.98388e-04
429 733 integrals
430 iter 5 energy = -74.9602640715 delta = 8.17901e-05
431 733 integrals
432 iter 6 energy = -74.9602640718 delta = 9.62819e-06
433 733 integrals
434 iter 7 energy = -74.9602640718 delta = 2.88662e-09
435
436 HOMO is 5 A = -0.387285
437 LUMO is 6 A = 0.597039
438
439 total scf energy = -74.9602640718
440
441 Memory used for integral intermediates: 114844 Bytes
442 Memory used for integral storage: 15931766 Bytes
443 Size of global distributed array: 9800 Bytes
444 Beginning pass 1
445 Begin loop over shells (erep, 1.+2. q.t.)
446 working on shell pair ( 0 0), 20.0% complete
447 working on shell pair ( 1 1), 40.0% complete
448 working on shell pair ( 2 1), 60.0% complete
449 working on shell pair ( 3 0), 80.0% complete
450 working on shell pair ( 3 2), 100.0% complete
451 End of loop over shells
452 Begin third q.t.
453 End of third q.t.
454 Begin fourth q.t.
455 End of fourth q.t.
456 Begin third and fourth q.b.t.
457 working on shell pair ( 0 0), 20.0% complete
458 working on shell pair ( 1 1), 40.0% complete
459 working on shell pair ( 2 1), 60.0% complete
460 working on shell pair ( 3 0), 80.0% complete
461 working on shell pair ( 3 2), 100.0% complete
462 End of third and fourth q.b.t.
463 Done with pass 1
464
465 Largest first order coefficients (unique):
466 1 -0.05451007 3 A 3 A -> 7 A 7 A (+-+-)
467 2 -0.03140777 4 A 4 A -> 6 A 6 A (+-+-)
468 3 -0.03102120 4 A 3 A -> 6 A 7 A (+-+-)
469 4 -0.03032835 3 A 3 A -> 6 A 6 A (+-+-)
470 5 -0.02788955 4 A 4 A -> 7 A 7 A (+-+-)
471 6 -0.02716857 2 A 2 A -> 6 A 6 A (+-+-)
472 7 -0.02393160 3 A 2 A -> 7 A 6 A (+-+-)
473 8 -0.02141407 4 A 2 A -> 6 A 6 A (+-+-)
474 9 -0.01971157 5 A 5 A -> 6 A 6 A (+-+-)
475 10 -0.01847560 4 A 3 A -> 7 A 6 A (+-+-)
476
477 RHF energy [au]: -74.960264071825
478 MP2 correlation energy [au]: -0.034736805227
479 MP2 energy [au]: -74.995000877052
480
481 D1(MP2) = 0.00610159
482 S2 matrix 1-norm = 0.00697130
483 S2 matrix inf-norm = 0.00602899
484 S2 diagnostic = 0.00210586
485
486 Largest S2 values (unique determinants):
487 1 0.00602899 4 A -> 6 A
488 2 0.00266781 3 A -> 7 A
489 3 0.00093847 2 A -> 6 A
490 4 0.00000385 1 A -> 6 A
491 5 0.00000000 4 A -> 7 A
492 6 -0.00000000 3 A -> 6 A
493 7 0.00000000 2 A -> 7 A
494 8 -0.00000000 5 A -> 6 A
495 9 -0.00000000 5 A -> 7 A
496 10 0.00000000 1 A -> 7 A
497
498 D2(MP1) = 0.07844626
499
500 CPHF: iter = 1 rms(P) = 0.0026713377 eps = 0.0000000100
501 CPHF: iter = 2 rms(P) = 0.0001412116 eps = 0.0000000100
502 CPHF: iter = 3 rms(P) = 0.0000006060 eps = 0.0000000100
503 CPHF: iter = 4 rms(P) = 0.0000000000 eps = 0.0000000100
504
505 Total MP2 gradient [au]:
506 1 O -0.0000000000 0.0000000000 -0.1097546591
507 2 H -0.0318355236 0.0000000000 0.0548773296
508 3 H 0.0318355236 -0.0000000000 0.0548773296
509
510 Beginning displacement 3:
511 Molecule: setting point group to c1
512 Displacement is A1 in c2v. Using point group c1 for displaced molecule.
513 Using symmetric orthogonalization.
514 n(SO): 7
515 Maximum orthogonalization residual = 1.91174
516 Minimum orthogonalization residual = 0.343204
517
518 Entered memgrp based MP2 routine
519 nproc = 1
520 Memory available per node: 32000000 Bytes
521 Static memory used per node: 1736 Bytes
522 Total memory used per node: 25096 Bytes
523 Memory required for one pass: 25096 Bytes
524 Minimum memory required: 9864 Bytes
525 Batch size: 5
526 npass rest nbasis nshell nfuncmax
527 1 0 7 4 4
528 nocc nvir nfzc nfzv
529 5 2 0 0
530
531 SCF::compute: energy accuracy = 1.0000000e-08
532
533 integral intermediate storage = 31876 bytes
534 integral cache = 31967676 bytes
535 nuclear repulsion energy = 9.1824897339
536
537 Using symmetric orthogonalization.
538 n(SO): 7
539 Maximum orthogonalization residual = 1.91174
540 Minimum orthogonalization residual = 0.343204
541 733 integrals
542 iter 1 energy = -74.9598431101 delta = 7.72072e-01
543 733 integrals
544 iter 2 energy = -74.9598500510 delta = 1.03154e-03
545 733 integrals
546 iter 3 energy = -74.9598515143 delta = 6.35991e-04
547 733 integrals
548 iter 4 energy = -74.9598515804 delta = 1.76827e-04
549 733 integrals
550 iter 5 energy = -74.9598515806 delta = 4.75593e-06
551 733 integrals
552 iter 6 energy = -74.9598515806 delta = 9.71159e-07
553
554 HOMO is 5 A = -0.386525
555 LUMO is 6 A = 0.594228
556
557 total scf energy = -74.9598515806
558
559 Memory used for integral intermediates: 114844 Bytes
560 Memory used for integral storage: 15931766 Bytes
561 Size of global distributed array: 9800 Bytes
562 Beginning pass 1
563 Begin loop over shells (erep, 1.+2. q.t.)
564 working on shell pair ( 0 0), 20.0% complete
565 working on shell pair ( 1 1), 40.0% complete
566 working on shell pair ( 2 1), 60.0% complete
567 working on shell pair ( 3 0), 80.0% complete
568 working on shell pair ( 3 2), 100.0% complete
569 End of loop over shells
570 Begin third q.t.
571 End of third q.t.
572 Begin fourth q.t.
573 End of fourth q.t.
574 Begin third and fourth q.b.t.
575 working on shell pair ( 0 0), 20.0% complete
576 working on shell pair ( 1 1), 40.0% complete
577 working on shell pair ( 2 1), 60.0% complete
578 working on shell pair ( 3 0), 80.0% complete
579 working on shell pair ( 3 2), 100.0% complete
580 End of third and fourth q.b.t.
581 Done with pass 1
582
583 Largest first order coefficients (unique):
584 1 -0.05438910 3 A 3 A -> 7 A 7 A (+-+-)
585 2 -0.03141784 4 A 4 A -> 6 A 6 A (+-+-)
586 3 -0.03093881 4 A 3 A -> 6 A 7 A (+-+-)
587 4 -0.03061369 3 A 3 A -> 6 A 6 A (+-+-)
588 5 -0.02778221 4 A 4 A -> 7 A 7 A (+-+-)
589 6 -0.02718083 2 A 2 A -> 6 A 6 A (+-+-)
590 7 -0.02398173 3 A 2 A -> 7 A 6 A (+-+-)
591 8 -0.02154554 4 A 2 A -> 6 A 6 A (+-+-)
592 9 -0.01977863 5 A 5 A -> 6 A 6 A (+-+-)
593 10 -0.01855307 4 A 3 A -> 7 A 6 A (+-+-)
594
595 RHF energy [au]: -74.959851580593
596 MP2 correlation energy [au]: -0.034731589979
597 MP2 energy [au]: -74.994583170572
598
599 D1(MP2) = 0.00616221
600 S2 matrix 1-norm = 0.00706611
601 S2 matrix inf-norm = 0.00608403
602 S2 diagnostic = 0.00212244
603
604 Largest S2 values (unique determinants):
605 1 0.00608403 4 A -> 6 A
606 2 0.00265983 3 A -> 7 A
607 3 0.00097844 2 A -> 6 A
608 4 0.00000364 1 A -> 6 A
609 5 -0.00000000 2 A -> 7 A
610 6 -0.00000000 4 A -> 7 A
611 7 -0.00000000 3 A -> 6 A
612 8 -0.00000000 1 A -> 7 A
613 9 -0.00000000 5 A -> 6 A
614 10 -0.00000000 5 A -> 7 A
615
616 D2(MP1) = 0.07833447
617
618 CPHF: iter = 1 rms(P) = 0.0026966362 eps = 0.0000000100
619 CPHF: iter = 2 rms(P) = 0.0001374904 eps = 0.0000000100
620 CPHF: iter = 3 rms(P) = 0.0000006215 eps = 0.0000000100
621 CPHF: iter = 4 rms(P) = 0.0000000000 eps = 0.0000000100
622
623 Total MP2 gradient [au]:
624 1 O 0.0000000000 0.0000000000 -0.1099682554
625 2 H -0.0294414039 0.0000000000 0.0549841277
626 3 H 0.0294414039 -0.0000000000 0.0549841277
627
628 Beginning displacement 4:
629 Molecule: setting point group to c1
630 Displacement is A1 in c2v. Using point group c1 for displaced molecule.
631 Using symmetric orthogonalization.
632 n(SO): 7
633 Maximum orthogonalization residual = 1.90517
634 Minimum orthogonalization residual = 0.347488
635
636 Entered memgrp based MP2 routine
637 nproc = 1
638 Memory available per node: 32000000 Bytes
639 Static memory used per node: 1736 Bytes
640 Total memory used per node: 25096 Bytes
641 Memory required for one pass: 25096 Bytes
642 Minimum memory required: 9864 Bytes
643 Batch size: 5
644 npass rest nbasis nshell nfuncmax
645 1 0 7 4 4
646 nocc nvir nfzc nfzv
647 5 2 0 0
648
649 SCF::compute: energy accuracy = 1.0000000e-08
650
651 integral intermediate storage = 31876 bytes
652 integral cache = 31967676 bytes
653 nuclear repulsion energy = 9.1196611049
654
655 Using symmetric orthogonalization.
656 n(SO): 7
657 Maximum orthogonalization residual = 1.90517
658 Minimum orthogonalization residual = 0.347488
659 733 integrals
660 iter 1 energy = -74.9609852664 delta = 7.70825e-01
661 733 integrals
662 iter 2 energy = -74.9610517783 delta = 3.81349e-03
663 733 integrals
664 iter 3 energy = -74.9610593107 delta = 1.38253e-03
665 733 integrals
666 iter 4 energy = -74.9610602318 delta = 6.03658e-04
667 733 integrals
668 iter 5 energy = -74.9610602558 delta = 8.29099e-05
669 733 integrals
670 iter 6 energy = -74.9610602562 delta = 1.01458e-05
671 733 integrals
672 iter 7 energy = -74.9610602562 delta = 3.36368e-09
673
674 HOMO is 5 A = -0.386611
675 LUMO is 6 A = 0.588782
676
677 total scf energy = -74.9610602562
678
679 Memory used for integral intermediates: 114844 Bytes
680 Memory used for integral storage: 15931766 Bytes
681 Size of global distributed array: 9800 Bytes
682 Beginning pass 1
683 Begin loop over shells (erep, 1.+2. q.t.)
684 working on shell pair ( 0 0), 20.0% complete
685 working on shell pair ( 1 1), 40.0% complete
686 working on shell pair ( 2 1), 60.0% complete
687 working on shell pair ( 3 0), 80.0% complete
688 working on shell pair ( 3 2), 100.0% complete
689 End of loop over shells
690 Begin third q.t.
691 End of third q.t.
692 Begin fourth q.t.
693 End of fourth q.t.
694 Begin third and fourth q.b.t.
695 working on shell pair ( 0 0), 20.0% complete
696 working on shell pair ( 1 1), 40.0% complete
697 working on shell pair ( 2 1), 60.0% complete
698 working on shell pair ( 3 0), 80.0% complete
699 working on shell pair ( 3 2), 100.0% complete
700 End of third and fourth q.b.t.
701 Done with pass 1
702
703 Largest first order coefficients (unique):
704 1 -0.05512919 3 A 3 A -> 7 A 7 A (+-+-)
705 2 -0.03232375 4 A 4 A -> 6 A 6 A (+-+-)
706 3 0.03178345 4 A 3 A -> 6 A 7 A (+-+-)
707 4 -0.03081010 3 A 3 A -> 6 A 6 A (+-+-)
708 5 -0.02815208 4 A 4 A -> 7 A 7 A (+-+-)
709 6 -0.02724500 2 A 2 A -> 6 A 6 A (+-+-)
710 7 -0.02402464 3 A 2 A -> 7 A 6 A (+-+-)
711 8 0.02164601 4 A 2 A -> 6 A 6 A (+-+-)
712 9 -0.01976540 5 A 5 A -> 6 A 6 A (+-+-)
713 10 0.01889728 4 A 3 A -> 7 A 6 A (+-+-)
714
715 RHF energy [au]: -74.961060256181
716 MP2 correlation energy [au]: -0.035352779258
717 MP2 energy [au]: -74.996413035439
718
719 D1(MP2) = 0.00628852
720 S2 matrix 1-norm = 0.00712984
721 S2 matrix inf-norm = 0.00622335
722 S2 diagnostic = 0.00216280
723
724 Largest S2 values (unique determinants):
725 1 -0.00622335 4 A -> 6 A
726 2 0.00268918 3 A -> 7 A
727 3 0.00090299 2 A -> 6 A
728 4 0.00000350 1 A -> 6 A
729 5 -0.00000000 3 A -> 6 A
730 6 -0.00000000 2 A -> 7 A
731 7 0.00000000 4 A -> 7 A
732 8 -0.00000000 1 A -> 7 A
733 9 -0.00000000 5 A -> 6 A
734 10 -0.00000000 5 A -> 7 A
735
736 D2(MP1) = 0.07946272
737
738 CPHF: iter = 1 rms(P) = 0.0027787754 eps = 0.0000000100
739 CPHF: iter = 2 rms(P) = 0.0001513162 eps = 0.0000000100
740 CPHF: iter = 3 rms(P) = 0.0000005998 eps = 0.0000000100
741 CPHF: iter = 4 rms(P) = 0.0000000000 eps = 0.0000000100
742
743 Total MP2 gradient [au]:
744 1 O 0.0000000000 -0.0000000000 -0.0990817341
745 2 H -0.0229108151 -0.0000000000 0.0495408671
746 3 H 0.0229108151 0.0000000000 0.0495408671
747
748 Beginning displacement 5:
749 Displacement is B1 in c2v. Using point group c1 for displaced molecule.
750 Using symmetric orthogonalization.
751 n(SO): 7
752 Maximum orthogonalization residual = 1.91043
753 Minimum orthogonalization residual = 0.34465
754
755 Entered memgrp based MP2 routine
756 nproc = 1
757 Memory available per node: 32000000 Bytes
758 Static memory used per node: 1736 Bytes
759 Total memory used per node: 25096 Bytes
760 Memory required for one pass: 25096 Bytes
761 Minimum memory required: 9864 Bytes
762 Batch size: 5
763 npass rest nbasis nshell nfuncmax
764 1 0 7 4 4
765 nocc nvir nfzc nfzv
766 5 2 0 0
767
768 SCF::compute: energy accuracy = 1.0000000e-08
769
770 integral intermediate storage = 31876 bytes
771 integral cache = 31967676 bytes
772 nuclear repulsion energy = 9.1574031199
773
774 Using symmetric orthogonalization.
775 n(SO): 7
776 Maximum orthogonalization residual = 1.91043
777 Minimum orthogonalization residual = 0.34465
778 733 integrals
779 iter 1 energy = -74.9605659058 delta = 7.72807e-01
780 733 integrals
781 iter 2 energy = -74.9606082911 delta = 2.21079e-03
782 733 integrals
783 iter 3 energy = -74.9606103086 delta = 5.65937e-04
784 733 integrals
785 iter 4 energy = -74.9606104321 delta = 1.91022e-04
786 733 integrals
787 iter 5 energy = -74.9606104374 delta = 4.10939e-05
788 733 integrals
789 iter 6 energy = -74.9606104375 delta = 6.11870e-06
790 732 integrals
791 iter 7 energy = -74.9606104382 delta = 6.92936e-07
792 733 integrals
793 iter 8 energy = -74.9606104375 delta = 1.30835e-07
794 733 integrals
795 iter 9 energy = -74.9606104375 delta = 1.92037e-08
796
797 HOMO is 5 A = -0.386950
798 LUMO is 6 A = 0.592685
799
800 total scf energy = -74.9606104375
801
802 Memory used for integral intermediates: 114844 Bytes
803 Memory used for integral storage: 15931766 Bytes
804 Size of global distributed array: 9800 Bytes
805 Beginning pass 1
806 Begin loop over shells (erep, 1.+2. q.t.)
807 working on shell pair ( 0 0), 20.0% complete
808 working on shell pair ( 1 1), 40.0% complete
809 working on shell pair ( 2 1), 60.0% complete
810 working on shell pair ( 3 0), 80.0% complete
811 working on shell pair ( 3 2), 100.0% complete
812 End of loop over shells
813 Begin third q.t.
814 End of third q.t.
815 Begin fourth q.t.
816 End of fourth q.t.
817 Begin third and fourth q.b.t.
818 working on shell pair ( 0 0), 20.0% complete
819 working on shell pair ( 1 1), 40.0% complete
820 working on shell pair ( 2 1), 60.0% complete
821 working on shell pair ( 3 0), 80.0% complete
822 working on shell pair ( 3 2), 100.0% complete
823 End of third and fourth q.b.t.
824 Done with pass 1
825
826 Largest first order coefficients (unique):
827 1 -0.05475320 3 A 3 A -> 7 A 7 A (+-+-)
828 2 -0.03191063 4 A 4 A -> 6 A 6 A (+-+-)
829 3 0.03132712 4 A 3 A -> 6 A 7 A (+-+-)
830 4 -0.03063031 3 A 3 A -> 6 A 6 A (+-+-)
831 5 -0.02798486 4 A 4 A -> 7 A 7 A (+-+-)
832 6 -0.02718277 2 A 2 A -> 6 A 6 A (+-+-)
833 7 -0.02391996 3 A 2 A -> 7 A 6 A (+-+-)
834 8 0.02149092 4 A 2 A -> 6 A 6 A (+-+-)
835 9 -0.01972952 5 A 5 A -> 6 A 6 A (+-+-)
836 10 0.01861244 4 A 3 A -> 7 A 6 A (+-+-)
837
838 RHF energy [au]: -74.960610437492
839 MP2 correlation energy [au]: -0.035045434918
840 MP2 energy [au]: -74.995655872410
841
842 D1(MP2) = 0.00619589
843 S2 matrix 1-norm = 0.00717318
844 S2 matrix inf-norm = 0.00627454
845 S2 diagnostic = 0.00213451
846
847 Largest S2 values (unique determinants):
848 1 -0.00612499 4 A -> 6 A
849 2 0.00267574 3 A -> 7 A
850 3 0.00091926 2 A -> 6 A
851 4 0.00014956 4 A -> 7 A
852 5 0.00012527 3 A -> 6 A
853 6 -0.00005611 2 A -> 7 A
854 7 0.00000367 1 A -> 6 A
855 8 -0.00000029 1 A -> 7 A
856 9 -0.00000000 5 A -> 6 A
857 10 -0.00000000 5 A -> 7 A
858
859 D2(MP1) = 0.07925916
860
861 CPHF: iter = 1 rms(P) = 0.0027251223 eps = 0.0000000100
862 CPHF: iter = 2 rms(P) = 0.0001463810 eps = 0.0000000100
863 CPHF: iter = 3 rms(P) = 0.0000008719 eps = 0.0000000100
864 CPHF: iter = 4 rms(P) = 0.0000001435 eps = 0.0000000100
865 CPHF: iter = 5 rms(P) = 0.0000000047 eps = 0.0000000100
866
867 Total MP2 gradient [au]:
868 1 O 0.0134753140 -0.0000000000 -0.1045300546
869 2 H -0.0341559698 -0.0000000000 0.0573773454
870 3 H 0.0206806558 0.0000000000 0.0471527092
871 The external rank is 6
872
873 Frequencies (cm-1; negative is imaginary):
874 A1
875 1 4345.41
876 2 1818.91
877
878 B1
879 3 4683.65
880
881 THERMODYNAMIC ANALYSIS:
882
883 Contributions to the nonelectronic enthalpy at 298.15 K:
884 kJ/mol kcal/mol
885 E0vib = 64.8853 15.5080
886 Evib(T) = 0.0034 0.0008
887 Erot(T) = 3.7185 0.8887
888 Etrans(T) = 3.7185 0.8887
889 PV(T) = 2.4790 0.5925
890 Total nonelectronic enthalpy:
891 H_nonel(T) = 74.8045 17.8787
892
893 Contributions to the entropy at 298.15 K and 1.0 atm:
894 J/(mol*K) cal/(mol*K)
895 S_trans(T,P) = 144.8020 34.6085
896 S_rot(T) = 43.5773 10.4152
897 S_vib(T) = 0.0125 0.0030
898 S_el = 0.0000 0.0000
899 Total entropy:
900 S_total(T,P) = 188.3918 45.0267
901
902 Various data used for thermodynamic analysis:
903
904 Nonlinear molecule
905 Principal moments of inertia (amu*angstrom^2): 0.54952, 1.23885, 1.78837
906 Point group: c2v
907 Order of point group: 4
908 Rotational symmetry number: 2
909 Rotational temperatures (K): 44.1373, 19.5780, 13.5622
910 Electronic degeneracy: 1
911
912 MBPT2:
913 Function Parameters:
914 value_accuracy = 8.032971e-08 (1.000000e-06)
915 gradient_accuracy = 0.000000e+00 (1.000000e-06)
916 hessian_accuracy = 0.000000e+00 (1.000000e-04) (computed)
917
918 Molecular Coordinates:
919 IntMolecularCoor Parameters:
920 update_bmat = no
921 scale_bonds = 1
922 scale_bends = 1
923 scale_tors = 1
924 scale_outs = 1
925 symmetry_tolerance = 1.000000e-05
926 simple_tolerance = 1.000000e-03
927 coordinate_tolerance = 1.000000e-07
928 have_fixed_values = 0
929 max_update_steps = 100
930 max_update_disp = 0.500000
931 have_fixed_values = 0
932
933 Molecular formula: H2O
934 molecule<Molecule>: (
935 symmetry = c1
936 unit = "angstrom"
937 { n atoms geometry }={
938 1 O [ 0.0000000000 0.0000000000 0.3693729440]
939 2 H [ 0.7839758990 0.0000000000 -0.1846864720]
940 3 H [ -0.7839758990 0.0000000000 -0.1846864720]
941 }
942 )
943 Atomic Masses:
944 15.99491 1.00783 1.00783
945
946 Bonds:
947 STRE s1 0.96000 1 2 O-H
948 STRE s2 0.96000 1 3 O-H
949 Bends:
950 BEND b1 109.50000 2 1 3 H-O-H
951
952 SymmMolecularCoor Parameters:
953 change_coordinates = no
954 transform_hessian = yes
955 max_kappa2 = 10.000000
956
957 GaussianBasisSet:
958 nbasis = 7
959 nshell = 4
960 nprim = 12
961 name = "STO-3G"
962 Reference Wavefunction:
963 Function Parameters:
964 value_accuracy = 8.032971e-10 (1.000000e-08)
965 gradient_accuracy = 0.000000e+00 (1.000000e-06)
966 hessian_accuracy = 0.000000e+00 (1.000000e-04)
967
968 Molecule:
969 Molecular formula: H2O
970 molecule<Molecule>: (
971 symmetry = c1
972 unit = "angstrom"
973 { n atoms geometry }={
974 1 O [ 0.0000000000 0.0000000000 0.3693729440]
975 2 H [ 0.7839758990 0.0000000000 -0.1846864720]
976 3 H [ -0.7839758990 0.0000000000 -0.1846864720]
977 }
978 )
979 Atomic Masses:
980 15.99491 1.00783 1.00783
981
982 GaussianBasisSet:
983 nbasis = 7
984 nshell = 4
985 nprim = 12
986 name = "STO-3G"
987 SCF Parameters:
988 maxiter = 40
989 density_reset_frequency = 10
990 level_shift = 0.000000
991
992 CLSCF Parameters:
993 charge = 0
994 ndocc = 5
995 docc = [ 5 ]
996
997
998 The following keywords in "h2ofrq_mp200sto3gc2vfrq.in" were ignored:
999 mpqc:mole:reference:guess_wavefunction:multiplicity
1000 mpqc:mole:reference:multiplicity
1001
1002 CPU Wall
1003mpqc: 0.71 0.76
1004 calc: 0.06 0.05
1005 mp2-mem: 0.06 0.05
1006 mp2 passes: 0.01 0.01
1007 3. q.t.: 0.00 0.00
1008 4. q.t.: 0.00 0.00
1009 compute ecorr: 0.00 0.00
1010 divide (ia|jb)'s: 0.00 0.00
1011 erep+1.qt+2.qt: 0.01 0.01
1012 vector: 0.05 0.04
1013 density: 0.00 0.00
1014 evals: 0.01 0.00
1015 extrap: 0.00 0.00
1016 fock: 0.00 0.00
1017 accum: 0.00 0.00
1018 ao_gmat: 0.00 0.00
1019 start thread: 0.00 0.00
1020 stop thread: 0.00 0.00
1021 init pmax: 0.00 0.00
1022 local data: 0.00 0.00
1023 setup: 0.00 0.00
1024 sum: 0.00 0.00
1025 symm: 0.00 0.00
1026 vector: 0.03 0.02
1027 density: 0.00 0.00
1028 evals: 0.00 0.00
1029 extrap: 0.00 0.00
1030 fock: 0.01 0.01
1031 accum: 0.00 0.00
1032 ao_gmat: 0.01 0.01
1033 start thread: 0.01 0.00
1034 stop thread: 0.00 0.00
1035 init pmax: 0.00 0.00
1036 local data: 0.00 0.00
1037 setup: 0.00 0.00
1038 sum: 0.00 0.00
1039 symm: 0.00 0.00
1040 hessian: 0.51 0.57
1041 mp2-mem: 0.50 0.55
1042 Laj: 0.04 0.04
1043 make_gmat for Laj: 0.02 0.02
1044 gmat: 0.02 0.02
1045 Pab and Wab: 0.00 0.00
1046 Pkj and Wkj: 0.02 0.01
1047 make_gmat for Wkj: 0.01 0.00
1048 gmat: 0.01 0.00
1049 cphf: 0.01 0.02
1050 gmat: 0.00 0.01
1051 hcore contrib.: 0.03 0.02
1052 mp2 passes: 0.08 0.10
1053 1. q.b.t.: 0.00 0.00
1054 2. q.b.t.: 0.00 0.00
1055 3. q.t.: 0.00 0.00
1056 3.qbt+4.qbt+non-sep contrib.: 0.03 0.05
1057 4. q.t.: 0.00 0.00
1058 Pab and Wab: 0.00 0.00
1059 Pkj and Wkj: 0.00 0.00
1060 Waj and Laj: 0.00 0.00
1061 compute ecorr: 0.00 0.00
1062 divide (ia|jb)'s: 0.00 0.00
1063 erep+1.qt+2.qt: 0.05 0.04
1064 overlap contrib.: 0.00 0.01
1065 sep 2PDM contrib.: 0.02 0.04
1066 vector: 0.12 0.13
1067 density: 0.01 0.01
1068 evals: 0.01 0.01
1069 extrap: 0.02 0.02
1070 fock: 0.03 0.04
1071 accum: 0.00 0.00
1072 ao_gmat: 0.02 0.03
1073 start thread: 0.02 0.02
1074 stop thread: 0.00 0.00
1075 init pmax: 0.00 0.00
1076 local data: 0.01 0.00
1077 setup: 0.00 0.00
1078 sum: 0.00 0.00
1079 symm: 0.00 0.00
1080 input: 0.13 0.13
1081
1082 End Time: Sat Apr 6 13:35:20 2002
1083
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