source: ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OFRQINPUTS/h2ofrq_mp2006311gssc2vfrq.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: 47.9 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 13:34:53 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/6-311gSS.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 = 30
33 Using symmetric orthogonalization.
34 n(SO): 30
35 Maximum orthogonalization residual = 4.46641
36 Minimum orthogonalization residual = 0.0188915
37
38 Molecular formula H2O
39
40 MPQC options:
41 matrixkit = <ReplSCMatrixKit>
42 filename = h2ofrq_mp2006311gssc2vfrq
43 restart_file = h2ofrq_mp2006311gssc2vfrq.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: 9600 Bytes
58 Total memory used per node: 262000 Bytes
59 Memory required for one pass: 262000 Bytes
60 Minimum memory required: 69040 Bytes
61 Batch size: 5
62 npass rest nbasis nshell nfuncmax
63 1 0 30 13 5
64 nocc nvir nfzc nfzv
65 5 25 0 0
66
67 SCF::compute: energy accuracy = 1.0000000e-08
68
69 integral intermediate storage = 260598 bytes
70 integral cache = 31731962 bytes
71 Projecting guess wavefunction into the present basis set
72
73 SCF::compute: energy accuracy = 1.0000000e-06
74
75 integral intermediate storage = 31876 bytes
76 integral cache = 31967676 bytes
77 Starting from core Hamiltonian guess
78
79 Using symmetric orthogonalization.
80 n(SO): 7
81 Maximum orthogonalization residual = 1.9104
82 Minimum orthogonalization residual = 0.344888
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 Projecting the guess density.
106
107 The number of electrons in the guess density = 10
108 The number of electrons in the projected density = 9.99139
109
110 nuclear repulsion energy = 9.1571164588
111
112 127194 integrals
113 iter 1 energy = -75.7283928106 delta = 9.87360e-02
114 127292 integrals
115 iter 2 energy = -76.0314750633 delta = 3.60005e-02
116 127291 integrals
117 iter 3 energy = -76.0437203673 delta = 6.49018e-03
118 127292 integrals
119 iter 4 energy = -76.0452918417 delta = 2.49056e-03
120 127291 integrals
121 iter 5 energy = -76.0456219144 delta = 9.38963e-04
122 127291 integrals
123 iter 6 energy = -76.0456765911 delta = 5.91379e-04
124 127292 integrals
125 iter 7 energy = -76.0456769437 delta = 3.76481e-05
126 127292 integrals
127 iter 8 energy = -76.0456769851 delta = 1.26111e-05
128 127291 integrals
129 iter 9 energy = -76.0456769889 delta = 3.98043e-06
130 127292 integrals
131 iter 10 energy = -76.0456769891 delta = 9.59448e-07
132 127291 integrals
133 iter 11 energy = -76.0456769891 delta = 1.56483e-07
134 127292 integrals
135 iter 12 energy = -76.0456769891 delta = 3.11107e-08
136
137 HOMO is 5 A = -0.497601
138 LUMO is 6 A = 0.150997
139
140 total scf energy = -76.0456769891
141
142 Memory used for integral intermediates: 260598 Bytes
143 Memory used for integral storage: 15748301 Bytes
144 Size of global distributed array: 180000 Bytes
145 Beginning pass 1
146 Begin loop over shells (erep, 1.+2. q.t.)
147 working on shell pair ( 0 0), 2.2% complete
148 working on shell pair ( 3 2), 11.1% complete
149 working on shell pair ( 5 1), 20.0% complete
150 working on shell pair ( 6 3), 28.9% complete
151 working on shell pair ( 7 4), 37.8% complete
152 working on shell pair ( 8 4), 46.7% complete
153 working on shell pair ( 9 3), 55.6% complete
154 working on shell pair ( 10 1), 64.4% complete
155 working on shell pair ( 10 9), 73.3% complete
156 working on shell pair ( 11 6), 82.2% complete
157 working on shell pair ( 12 2), 91.1% complete
158 working on shell pair ( 12 10), 100.0% complete
159 End of loop over shells
160 Begin third q.t.
161 End of third q.t.
162 Begin fourth q.t.
163 End of fourth q.t.
164
165 Largest first order coefficients (unique):
166 1 -0.04510001 5 A 5 A -> 11 A 11 A (+-+-)
167 2 -0.03742631 4 A 4 A -> 10 A 10 A (+-+-)
168 3 -0.03122608 5 A 4 A -> 11 A 10 A (+-+-)
169 4 -0.02685570 3 A 3 A -> 8 A 8 A (+-+-)
170 5 -0.02629418 5 A 4 A -> 11 A 10 A (++++)
171 6 0.02441203 5 A 3 A -> 11 A 12 A (+-+-)
172 7 -0.02404366 3 A 3 A -> 12 A 12 A (+-+-)
173 8 -0.02272080 3 A 3 A -> 9 A 9 A (+-+-)
174 9 -0.02189394 4 A 4 A -> 8 A 8 A (+-+-)
175 10 0.02150831 4 A 3 A -> 10 A 12 A (+-+-)
176
177 RHF energy [au]: -76.045676989113
178 MP2 correlation energy [au]: -0.235997495436
179 MP2 energy [au]: -76.281674484549
180
181 Value of the MolecularEnergy: -76.2816744845
182
183 The external rank is 6
184 Computing molecular hessian from 6 displacements:
185 Starting at displacement: 0
186 Hessian options:
187 displacement: 0.01 bohr
188 gradient_accuracy: 1e-05 au
189 eliminate_cubic_terms: yes
190 only_totally_symmetric: no
191
192 Beginning displacement 0:
193 Molecule: setting point group to c1
194 Displacement is A1 in c2v. Using point group c1 for displaced molecule.
195 Using symmetric orthogonalization.
196 n(SO): 30
197 Maximum orthogonalization residual = 4.46641
198 Minimum orthogonalization residual = 0.0188915
199
200 Entered memgrp based MP2 routine
201 nproc = 1
202 Memory available per node: 32000000 Bytes
203 Static memory used per node: 22456 Bytes
204 Total memory used per node: 274856 Bytes
205 Memory required for one pass: 274856 Bytes
206 Minimum memory required: 81896 Bytes
207 Batch size: 5
208 npass rest nbasis nshell nfuncmax
209 1 0 30 13 5
210 nocc nvir nfzc nfzv
211 5 25 0 0
212
213 SCF::compute: energy accuracy = 1.0000000e-08
214
215 integral intermediate storage = 260598 bytes
216 integral cache = 31731962 bytes
217 nuclear repulsion energy = 9.1571164588
218
219 Using symmetric orthogonalization.
220 n(SO): 30
221 Maximum orthogonalization residual = 4.46641
222 Minimum orthogonalization residual = 0.0188915
223 127284 integrals
224 iter 1 energy = -76.0456771429 delta = 8.83363e-02
225 127292 integrals
226 iter 2 energy = -76.0456769891 delta = 9.77695e-08
227 127292 integrals
228 iter 3 energy = -76.0456769891 delta = 4.59918e-08
229 127292 integrals
230 iter 4 energy = -76.0456769891 delta = 1.82757e-08
231
232 HOMO is 5 A = -0.497601
233 LUMO is 6 A = 0.150997
234
235 total scf energy = -76.0456769891
236
237 Memory used for integral intermediates: 871938 Bytes
238 Memory used for integral storage: 15449059 Bytes
239 Size of global distributed array: 180000 Bytes
240 Beginning pass 1
241 Begin loop over shells (erep, 1.+2. q.t.)
242 working on shell pair ( 0 0), 2.2% complete
243 working on shell pair ( 3 2), 11.1% complete
244 working on shell pair ( 5 1), 20.0% complete
245 working on shell pair ( 6 3), 28.9% complete
246 working on shell pair ( 7 4), 37.8% complete
247 working on shell pair ( 8 4), 46.7% complete
248 working on shell pair ( 9 3), 55.6% complete
249 working on shell pair ( 10 1), 64.4% complete
250 working on shell pair ( 10 9), 73.3% complete
251 working on shell pair ( 11 6), 82.2% complete
252 working on shell pair ( 12 2), 91.1% complete
253 working on shell pair ( 12 10), 100.0% complete
254 End of loop over shells
255 Begin third q.t.
256 End of third q.t.
257 Begin fourth q.t.
258 End of fourth q.t.
259 Begin third and fourth q.b.t.
260 working on shell pair ( 0 0), 2.2% complete
261 working on shell pair ( 3 2), 11.1% complete
262 working on shell pair ( 5 1), 20.0% complete
263 working on shell pair ( 6 3), 28.9% complete
264 working on shell pair ( 7 4), 37.8% complete
265 working on shell pair ( 8 4), 46.7% complete
266 working on shell pair ( 9 3), 55.6% complete
267 working on shell pair ( 10 1), 64.4% complete
268 working on shell pair ( 10 9), 73.3% complete
269 working on shell pair ( 11 6), 82.2% complete
270 working on shell pair ( 12 2), 91.1% complete
271 working on shell pair ( 12 10), 100.0% complete
272 End of third and fourth q.b.t.
273 Done with pass 1
274
275 Largest first order coefficients (unique):
276 1 -0.04510001 5 A 5 A -> 11 A 11 A (+-+-)
277 2 -0.03742631 4 A 4 A -> 10 A 10 A (+-+-)
278 3 0.03122608 5 A 4 A -> 11 A 10 A (+-+-)
279 4 -0.02685570 3 A 3 A -> 8 A 8 A (+-+-)
280 5 0.02629418 5 A 4 A -> 11 A 10 A (++++)
281 6 0.02441203 5 A 3 A -> 11 A 12 A (+-+-)
282 7 -0.02404366 3 A 3 A -> 12 A 12 A (+-+-)
283 8 -0.02272079 3 A 3 A -> 9 A 9 A (+-+-)
284 9 -0.02189394 4 A 4 A -> 8 A 8 A (+-+-)
285 10 -0.02150831 4 A 3 A -> 10 A 12 A (+-+-)
286
287 RHF energy [au]: -76.045676989113
288 MP2 correlation energy [au]: -0.235997493127
289 MP2 energy [au]: -76.281674482240
290
291 D1(MP2) = 0.00904811
292 S2 matrix 1-norm = 0.00687929
293 S2 matrix inf-norm = 0.02363838
294 S2 diagnostic = 0.00441398
295
296 Largest S2 values (unique determinants):
297 1 -0.00464967 4 A -> 6 A
298 2 -0.00422359 3 A -> 12 A
299 3 -0.00419635 5 A -> 27 A
300 4 0.00405114 3 A -> 7 A
301 5 0.00395146 4 A -> 28 A
302 6 0.00394674 3 A -> 18 A
303 7 0.00370244 3 A -> 29 A
304 8 -0.00346763 3 A -> 21 A
305 9 0.00344737 2 A -> 10 A
306 10 0.00320961 4 A -> 20 A
307
308 D2(MP1) = 0.11035209
309
310 CPHF: iter = 1 rms(P) = 0.0046752209 eps = 0.0000000100
311 CPHF: iter = 2 rms(P) = 0.0021023860 eps = 0.0000000100
312 CPHF: iter = 3 rms(P) = 0.0003315393 eps = 0.0000000100
313 CPHF: iter = 4 rms(P) = 0.0000311555 eps = 0.0000000100
314 CPHF: iter = 5 rms(P) = 0.0000068694 eps = 0.0000000100
315 CPHF: iter = 6 rms(P) = 0.0000010067 eps = 0.0000000100
316 CPHF: iter = 7 rms(P) = 0.0000000699 eps = 0.0000000100
317 CPHF: iter = 8 rms(P) = 0.0000000071 eps = 0.0000000100
318
319 Total MP2 gradient [au]:
320 1 O 0.0000000000 0.0000000000 -0.0095481408
321 2 H 0.0113551432 -0.0000000000 0.0047740704
322 3 H -0.0113551432 -0.0000000000 0.0047740704
323
324 Beginning displacement 1:
325 Molecule: setting point group to c1
326 Displacement is A1 in c2v. Using point group c1 for displaced molecule.
327 Using symmetric orthogonalization.
328 n(SO): 30
329 Maximum orthogonalization residual = 4.4655
330 Minimum orthogonalization residual = 0.018966
331
332 Entered memgrp based MP2 routine
333 nproc = 1
334 Memory available per node: 32000000 Bytes
335 Static memory used per node: 22456 Bytes
336 Total memory used per node: 274856 Bytes
337 Memory required for one pass: 274856 Bytes
338 Minimum memory required: 81896 Bytes
339 Batch size: 5
340 npass rest nbasis nshell nfuncmax
341 1 0 30 13 5
342 nocc nvir nfzc nfzv
343 5 25 0 0
344
345 SCF::compute: energy accuracy = 1.0000000e-08
346
347 integral intermediate storage = 260598 bytes
348 integral cache = 31731962 bytes
349 nuclear repulsion energy = 9.1315880753
350
351 Using symmetric orthogonalization.
352 n(SO): 30
353 Maximum orthogonalization residual = 4.4655
354 Minimum orthogonalization residual = 0.018966
355 127284 integrals
356 iter 1 energy = -76.0453918684 delta = 8.78599e-02
357 127292 integrals
358 iter 2 energy = -76.0455638306 delta = 1.59501e-03
359 127289 integrals
360 iter 3 energy = -76.0455680473 delta = 2.63685e-04
361 127292 integrals
362 iter 4 energy = -76.0455683139 delta = 4.34262e-05
363 127291 integrals
364 iter 5 energy = -76.0455683517 delta = 1.37423e-05
365 127291 integrals
366 iter 6 energy = -76.0455683612 delta = 7.66153e-06
367 127292 integrals
368 iter 7 energy = -76.0455683616 delta = 1.46610e-06
369 127292 integrals
370 iter 8 energy = -76.0455683616 delta = 2.82455e-07
371 127292 integrals
372 iter 9 energy = -76.0455683616 delta = 3.08452e-08
373
374 HOMO is 5 A = -0.497655
375 LUMO is 6 A = 0.150478
376
377 total scf energy = -76.0455683616
378
379 Memory used for integral intermediates: 871938 Bytes
380 Memory used for integral storage: 15449059 Bytes
381 Size of global distributed array: 180000 Bytes
382 Beginning pass 1
383 Begin loop over shells (erep, 1.+2. q.t.)
384 working on shell pair ( 0 0), 2.2% complete
385 working on shell pair ( 3 2), 11.1% complete
386 working on shell pair ( 5 1), 20.0% complete
387 working on shell pair ( 6 3), 28.9% complete
388 working on shell pair ( 7 4), 37.8% complete
389 working on shell pair ( 8 4), 46.7% complete
390 working on shell pair ( 9 3), 55.6% complete
391 working on shell pair ( 10 1), 64.4% complete
392 working on shell pair ( 10 9), 73.3% complete
393 working on shell pair ( 11 6), 82.2% complete
394 working on shell pair ( 12 2), 91.1% complete
395 working on shell pair ( 12 10), 100.0% complete
396 End of loop over shells
397 Begin third q.t.
398 End of third q.t.
399 Begin fourth q.t.
400 End of fourth q.t.
401 Begin third and fourth q.b.t.
402 working on shell pair ( 0 0), 2.2% complete
403 working on shell pair ( 3 2), 11.1% complete
404 working on shell pair ( 5 1), 20.0% complete
405 working on shell pair ( 6 3), 28.9% complete
406 working on shell pair ( 7 4), 37.8% complete
407 working on shell pair ( 8 4), 46.7% complete
408 working on shell pair ( 9 3), 55.6% complete
409 working on shell pair ( 10 1), 64.4% complete
410 working on shell pair ( 10 9), 73.3% complete
411 working on shell pair ( 11 6), 82.2% complete
412 working on shell pair ( 12 2), 91.1% complete
413 working on shell pair ( 12 10), 100.0% complete
414 End of third and fourth q.b.t.
415 Done with pass 1
416
417 Largest first order coefficients (unique):
418 1 -0.04511688 5 A 5 A -> 11 A 11 A (+-+-)
419 2 -0.03729923 4 A 4 A -> 10 A 10 A (+-+-)
420 3 -0.03117214 5 A 4 A -> 11 A 10 A (+-+-)
421 4 -0.02707124 3 A 3 A -> 8 A 8 A (+-+-)
422 5 -0.02622913 5 A 4 A -> 11 A 10 A (++++)
423 6 -0.02443154 5 A 3 A -> 11 A 12 A (+-+-)
424 7 -0.02405337 3 A 3 A -> 12 A 12 A (+-+-)
425 8 -0.02259584 3 A 3 A -> 9 A 9 A (+-+-)
426 9 -0.02196968 4 A 4 A -> 8 A 8 A (+-+-)
427 10 -0.02147046 4 A 3 A -> 10 A 12 A (+-+-)
428
429 RHF energy [au]: -76.045568361577
430 MP2 correlation energy [au]: -0.236237980677
431 MP2 energy [au]: -76.281806342254
432
433 D1(MP2) = 0.00911564
434 S2 matrix 1-norm = 0.00689344
435 S2 matrix inf-norm = 0.02377437
436 S2 diagnostic = 0.00444856
437
438 Largest S2 values (unique determinants):
439 1 0.00472189 4 A -> 6 A
440 2 0.00431168 3 A -> 12 A
441 3 -0.00419914 5 A -> 27 A
442 4 -0.00404532 3 A -> 7 A
443 5 0.00401096 3 A -> 18 A
444 6 0.00395914 4 A -> 28 A
445 7 -0.00372315 3 A -> 29 A
446 8 -0.00348602 2 A -> 10 A
447 9 0.00346586 3 A -> 21 A
448 10 -0.00322483 4 A -> 20 A
449
450 D2(MP1) = 0.11068731
451
452 CPHF: iter = 1 rms(P) = 0.0047203501 eps = 0.0000000100
453 CPHF: iter = 2 rms(P) = 0.0021428441 eps = 0.0000000100
454 CPHF: iter = 3 rms(P) = 0.0003387873 eps = 0.0000000100
455 CPHF: iter = 4 rms(P) = 0.0000323525 eps = 0.0000000100
456 CPHF: iter = 5 rms(P) = 0.0000071573 eps = 0.0000000100
457 CPHF: iter = 6 rms(P) = 0.0000010344 eps = 0.0000000100
458 CPHF: iter = 7 rms(P) = 0.0000000722 eps = 0.0000000100
459 CPHF: iter = 8 rms(P) = 0.0000000073 eps = 0.0000000100
460
461 Total MP2 gradient [au]:
462 1 O -0.0000000000 -0.0000000000 -0.0051685305
463 2 H 0.0129931176 0.0000000000 0.0025842653
464 3 H -0.0129931176 -0.0000000000 0.0025842653
465
466 Beginning displacement 2:
467 Molecule: setting point group to c1
468 Displacement is A1 in c2v. Using point group c1 for displaced molecule.
469 Using symmetric orthogonalization.
470 n(SO): 30
471 Maximum orthogonalization residual = 4.47756
472 Minimum orthogonalization residual = 0.0185928
473
474 Entered memgrp based MP2 routine
475 nproc = 1
476 Memory available per node: 32000000 Bytes
477 Static memory used per node: 22456 Bytes
478 Total memory used per node: 274856 Bytes
479 Memory required for one pass: 274856 Bytes
480 Minimum memory required: 81896 Bytes
481 Batch size: 5
482 npass rest nbasis nshell nfuncmax
483 1 0 30 13 5
484 nocc nvir nfzc nfzv
485 5 25 0 0
486
487 SCF::compute: energy accuracy = 1.0000000e-08
488
489 integral intermediate storage = 260598 bytes
490 integral cache = 31731962 bytes
491 nuclear repulsion energy = 9.1948760979
492
493 Using symmetric orthogonalization.
494 n(SO): 30
495 Maximum orthogonalization residual = 4.47756
496 Minimum orthogonalization residual = 0.0185928
497 127284 integrals
498 iter 1 energy = -76.0455178037 delta = 8.93940e-02
499 127292 integrals
500 iter 2 energy = -76.0459950330 delta = 2.68220e-03
501 127291 integrals
502 iter 3 energy = -76.0460060703 delta = 4.18984e-04
503 127292 integrals
504 iter 4 energy = -76.0460069368 delta = 7.64387e-05
505 127291 integrals
506 iter 5 energy = -76.0460070603 delta = 2.34189e-05
507 127291 integrals
508 iter 6 energy = -76.0460070931 delta = 1.46370e-05
509 127292 integrals
510 iter 7 energy = -76.0460070941 delta = 2.31876e-06
511 127292 integrals
512 iter 8 energy = -76.0460070941 delta = 5.30066e-07
513 127292 integrals
514 iter 9 energy = -76.0460070941 delta = 5.07142e-08
515 127292 integrals
516 iter 10 energy = -76.0460070941 delta = 1.39879e-08
517
518 HOMO is 5 A = -0.497942
519 LUMO is 6 A = 0.151516
520
521 total scf energy = -76.0460070941
522
523 Memory used for integral intermediates: 871938 Bytes
524 Memory used for integral storage: 15449059 Bytes
525 Size of global distributed array: 180000 Bytes
526 Beginning pass 1
527 Begin loop over shells (erep, 1.+2. q.t.)
528 working on shell pair ( 0 0), 2.2% complete
529 working on shell pair ( 3 2), 11.1% complete
530 working on shell pair ( 5 1), 20.0% complete
531 working on shell pair ( 6 3), 28.9% complete
532 working on shell pair ( 7 4), 37.8% complete
533 working on shell pair ( 8 4), 46.7% complete
534 working on shell pair ( 9 3), 55.6% complete
535 working on shell pair ( 10 1), 64.4% complete
536 working on shell pair ( 10 9), 73.3% complete
537 working on shell pair ( 11 6), 82.2% complete
538 working on shell pair ( 12 2), 91.1% complete
539 working on shell pair ( 12 10), 100.0% complete
540 End of loop over shells
541 Begin third q.t.
542 End of third q.t.
543 Begin fourth q.t.
544 End of fourth q.t.
545 Begin third and fourth q.b.t.
546 working on shell pair ( 0 0), 2.2% complete
547 working on shell pair ( 3 2), 11.1% complete
548 working on shell pair ( 5 1), 20.0% complete
549 working on shell pair ( 6 3), 28.9% complete
550 working on shell pair ( 7 4), 37.8% complete
551 working on shell pair ( 8 4), 46.7% complete
552 working on shell pair ( 9 3), 55.6% complete
553 working on shell pair ( 10 1), 64.4% complete
554 working on shell pair ( 10 9), 73.3% complete
555 working on shell pair ( 11 6), 82.2% complete
556 working on shell pair ( 12 2), 91.1% complete
557 working on shell pair ( 12 10), 100.0% complete
558 End of third and fourth q.b.t.
559 Done with pass 1
560
561 Largest first order coefficients (unique):
562 1 -0.04506157 5 A 5 A -> 11 A 11 A (+-+-)
563 2 -0.03740719 4 A 4 A -> 10 A 10 A (+-+-)
564 3 0.03120750 5 A 4 A -> 11 A 10 A (+-+-)
565 4 -0.02669724 3 A 3 A -> 8 A 8 A (+-+-)
566 5 0.02628555 5 A 4 A -> 11 A 10 A (++++)
567 6 -0.02442366 5 A 3 A -> 11 A 12 A (+-+-)
568 7 -0.02406546 3 A 3 A -> 12 A 12 A (+-+-)
569 8 -0.02257118 3 A 3 A -> 9 A 9 A (+-+-)
570 9 -0.02186172 4 A 4 A -> 8 A 8 A (+-+-)
571 10 0.02154919 4 A 3 A -> 10 A 12 A (+-+-)
572
573 RHF energy [au]: -76.046007094110
574 MP2 correlation energy [au]: -0.235761325905
575 MP2 energy [au]: -76.281768420015
576
577 D1(MP2) = 0.00898683
578 S2 matrix 1-norm = 0.00682180
579 S2 matrix inf-norm = 0.02348670
580 S2 diagnostic = 0.00437948
581
582 Largest S2 values (unique determinants):
583 1 0.00456695 4 A -> 6 A
584 2 -0.00419048 5 A -> 27 A
585 3 -0.00414979 3 A -> 12 A
586 4 0.00407294 3 A -> 7 A
587 5 -0.00393429 4 A -> 28 A
588 6 -0.00389971 3 A -> 18 A
589 7 0.00368091 3 A -> 29 A
590 8 -0.00346146 3 A -> 21 A
591 9 -0.00340960 2 A -> 10 A
592 10 -0.00321539 4 A -> 20 A
593
594 D2(MP1) = 0.10999109
595
596 CPHF: iter = 1 rms(P) = 0.0046092665 eps = 0.0000000100
597 CPHF: iter = 2 rms(P) = 0.0020589345 eps = 0.0000000100
598 CPHF: iter = 3 rms(P) = 0.0003242885 eps = 0.0000000100
599 CPHF: iter = 4 rms(P) = 0.0000301872 eps = 0.0000000100
600 CPHF: iter = 5 rms(P) = 0.0000066132 eps = 0.0000000100
601 CPHF: iter = 6 rms(P) = 0.0000009811 eps = 0.0000000100
602 CPHF: iter = 7 rms(P) = 0.0000000680 eps = 0.0000000100
603 CPHF: iter = 8 rms(P) = 0.0000000068 eps = 0.0000000100
604
605 Total MP2 gradient [au]:
606 1 O -0.0000000000 -0.0000000000 -0.0137911017
607 2 H 0.0078326615 0.0000000000 0.0068955509
608 3 H -0.0078326615 0.0000000000 0.0068955509
609
610 Beginning displacement 3:
611 Molecule: setting point group to c1
612 Displacement is A1 in c2v. Using point group c1 for displaced molecule.
613 Using symmetric orthogonalization.
614 n(SO): 30
615 Maximum orthogonalization residual = 4.46728
616 Minimum orthogonalization residual = 0.0188248
617
618 Entered memgrp based MP2 routine
619 nproc = 1
620 Memory available per node: 32000000 Bytes
621 Static memory used per node: 22456 Bytes
622 Total memory used per node: 274856 Bytes
623 Memory required for one pass: 274856 Bytes
624 Minimum memory required: 81896 Bytes
625 Batch size: 5
626 npass rest nbasis nshell nfuncmax
627 1 0 30 13 5
628 nocc nvir nfzc nfzv
629 5 25 0 0
630
631 SCF::compute: energy accuracy = 1.0000000e-08
632
633 integral intermediate storage = 260598 bytes
634 integral cache = 31731962 bytes
635 nuclear repulsion energy = 9.1824897339
636
637 Using symmetric orthogonalization.
638 n(SO): 30
639 Maximum orthogonalization residual = 4.46728
640 Minimum orthogonalization residual = 0.0188248
641 127284 integrals
642 iter 1 energy = -76.0455956140 delta = 8.84118e-02
643 127292 integrals
644 iter 2 energy = -76.0457323417 delta = 9.31305e-04
645 127291 integrals
646 iter 3 energy = -76.0457348549 delta = 1.46119e-04
647 127292 integrals
648 iter 4 energy = -76.0457349005 delta = 2.15327e-05
649 127292 integrals
650 iter 5 energy = -76.0457349073 delta = 4.23231e-06
651 127291 integrals
652 iter 6 energy = -76.0457349088 delta = 3.02512e-06
653 127292 integrals
654 iter 7 energy = -76.0457349089 delta = 1.02408e-06
655 127291 integrals
656 iter 8 energy = -76.0457349089 delta = 1.75903e-07
657 127292 integrals
658 iter 9 energy = -76.0457349089 delta = 2.56120e-08
659
660 HOMO is 5 A = -0.497547
661 LUMO is 6 A = 0.151510
662
663 total scf energy = -76.0457349089
664
665 Memory used for integral intermediates: 871938 Bytes
666 Memory used for integral storage: 15449059 Bytes
667 Size of global distributed array: 180000 Bytes
668 Beginning pass 1
669 Begin loop over shells (erep, 1.+2. q.t.)
670 working on shell pair ( 0 0), 2.2% complete
671 working on shell pair ( 3 2), 11.1% complete
672 working on shell pair ( 5 1), 20.0% complete
673 working on shell pair ( 6 3), 28.9% complete
674 working on shell pair ( 7 4), 37.8% complete
675 working on shell pair ( 8 4), 46.7% complete
676 working on shell pair ( 9 3), 55.6% complete
677 working on shell pair ( 10 1), 64.4% complete
678 working on shell pair ( 10 9), 73.3% complete
679 working on shell pair ( 11 6), 82.2% complete
680 working on shell pair ( 12 2), 91.1% complete
681 working on shell pair ( 12 10), 100.0% complete
682 End of loop over shells
683 Begin third q.t.
684 End of third q.t.
685 Begin fourth q.t.
686 End of fourth q.t.
687 Begin third and fourth q.b.t.
688 working on shell pair ( 0 0), 2.2% complete
689 working on shell pair ( 3 2), 11.1% complete
690 working on shell pair ( 5 1), 20.0% complete
691 working on shell pair ( 6 3), 28.9% complete
692 working on shell pair ( 7 4), 37.8% complete
693 working on shell pair ( 8 4), 46.7% complete
694 working on shell pair ( 9 3), 55.6% complete
695 working on shell pair ( 10 1), 64.4% complete
696 working on shell pair ( 10 9), 73.3% complete
697 working on shell pair ( 11 6), 82.2% complete
698 working on shell pair ( 12 2), 91.1% complete
699 working on shell pair ( 12 10), 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 -0.04508317 5 A 5 A -> 11 A 11 A (+-+-)
705 2 -0.03755173 4 A 4 A -> 10 A 10 A (+-+-)
706 3 -0.03127958 5 A 4 A -> 11 A 10 A (+-+-)
707 4 -0.02663832 3 A 3 A -> 8 A 8 A (+-+-)
708 5 -0.02635834 5 A 4 A -> 11 A 10 A (++++)
709 6 0.02439256 5 A 3 A -> 11 A 12 A (+-+-)
710 7 -0.02403434 3 A 3 A -> 12 A 12 A (+-+-)
711 8 -0.02284252 3 A 3 A -> 9 A 9 A (+-+-)
712 9 -0.02181640 4 A 4 A -> 8 A 8 A (+-+-)
713 10 0.02154569 4 A 3 A -> 10 A 12 A (+-+-)
714
715 RHF energy [au]: -76.045734908933
716 MP2 correlation energy [au]: -0.235762105032
717 MP2 energy [au]: -76.281497013965
718
719 D1(MP2) = 0.00898230
720 S2 matrix 1-norm = 0.00686425
721 S2 matrix inf-norm = 0.02350365
722 S2 diagnostic = 0.00438019
723
724 Largest S2 values (unique determinants):
725 1 0.00457750 4 A -> 6 A
726 2 -0.00419357 5 A -> 27 A
727 3 -0.00413650 3 A -> 12 A
728 4 0.00405757 3 A -> 7 A
729 5 0.00394408 4 A -> 28 A
730 6 0.00388121 3 A -> 18 A
731 7 -0.00368195 3 A -> 29 A
732 8 0.00347078 3 A -> 21 A
733 9 0.00340870 2 A -> 10 A
734 10 0.00319188 4 A -> 20 A
735
736 D2(MP1) = 0.11002188
737
738 CPHF: iter = 1 rms(P) = 0.0046305410 eps = 0.0000000100
739 CPHF: iter = 2 rms(P) = 0.0020624701 eps = 0.0000000100
740 CPHF: iter = 3 rms(P) = 0.0003243814 eps = 0.0000000100
741 CPHF: iter = 4 rms(P) = 0.0000300115 eps = 0.0000000100
742 CPHF: iter = 5 rms(P) = 0.0000065909 eps = 0.0000000100
743 CPHF: iter = 6 rms(P) = 0.0000009797 eps = 0.0000000100
744 CPHF: iter = 7 rms(P) = 0.0000000677 eps = 0.0000000100
745 CPHF: iter = 8 rms(P) = 0.0000000068 eps = 0.0000000100
746
747 Total MP2 gradient [au]:
748 1 O -0.0000000000 0.0000000000 -0.0139155618
749 2 H 0.0096746426 0.0000000000 0.0069577809
750 3 H -0.0096746426 -0.0000000000 0.0069577809
751
752 Beginning displacement 4:
753 Molecule: setting point group to c1
754 Displacement is A1 in c2v. Using point group c1 for displaced molecule.
755 Using symmetric orthogonalization.
756 n(SO): 30
757 Maximum orthogonalization residual = 4.4553
758 Minimum orthogonalization residual = 0.0191947
759
760 Entered memgrp based MP2 routine
761 nproc = 1
762 Memory available per node: 32000000 Bytes
763 Static memory used per node: 22456 Bytes
764 Total memory used per node: 274856 Bytes
765 Memory required for one pass: 274856 Bytes
766 Minimum memory required: 81896 Bytes
767 Batch size: 5
768 npass rest nbasis nshell nfuncmax
769 1 0 30 13 5
770 nocc nvir nfzc nfzv
771 5 25 0 0
772
773 SCF::compute: energy accuracy = 1.0000000e-08
774
775 integral intermediate storage = 260598 bytes
776 integral cache = 31731962 bytes
777 nuclear repulsion energy = 9.1196611049
778
779 Using symmetric orthogonalization.
780 n(SO): 30
781 Maximum orthogonalization residual = 4.4553
782 Minimum orthogonalization residual = 0.0191947
783 127284 integrals
784 iter 1 energy = -76.0448017810 delta = 8.74325e-02
785 127292 integrals
786 iter 2 energy = -76.0452732340 delta = 2.52791e-03
787 127291 integrals
788 iter 3 energy = -76.0452843130 delta = 4.09889e-04
789 127292 integrals
790 iter 4 energy = -76.0452852010 delta = 7.62295e-05
791 127291 integrals
792 iter 5 energy = -76.0452853415 delta = 2.42590e-05
793 127291 integrals
794 iter 6 energy = -76.0452853793 delta = 1.58472e-05
795 127292 integrals
796 iter 7 energy = -76.0452853804 delta = 2.41390e-06
797 127292 integrals
798 iter 8 energy = -76.0452853805 delta = 5.49486e-07
799 127292 integrals
800 iter 9 energy = -76.0452853805 delta = 5.33485e-08
801 127292 integrals
802 iter 10 energy = -76.0452853805 delta = 1.56709e-08
803
804 HOMO is 5 A = -0.497265
805 LUMO is 6 A = 0.150471
806
807 total scf energy = -76.0452853805
808
809 Memory used for integral intermediates: 871938 Bytes
810 Memory used for integral storage: 15449059 Bytes
811 Size of global distributed array: 180000 Bytes
812 Beginning pass 1
813 Begin loop over shells (erep, 1.+2. q.t.)
814 working on shell pair ( 0 0), 2.2% complete
815 working on shell pair ( 3 2), 11.1% complete
816 working on shell pair ( 5 1), 20.0% complete
817 working on shell pair ( 6 3), 28.9% complete
818 working on shell pair ( 7 4), 37.8% complete
819 working on shell pair ( 8 4), 46.7% complete
820 working on shell pair ( 9 3), 55.6% complete
821 working on shell pair ( 10 1), 64.4% complete
822 working on shell pair ( 10 9), 73.3% complete
823 working on shell pair ( 11 6), 82.2% complete
824 working on shell pair ( 12 2), 91.1% complete
825 working on shell pair ( 12 10), 100.0% complete
826 End of loop over shells
827 Begin third q.t.
828 End of third q.t.
829 Begin fourth q.t.
830 End of fourth q.t.
831 Begin third and fourth q.b.t.
832 working on shell pair ( 0 0), 2.2% complete
833 working on shell pair ( 3 2), 11.1% complete
834 working on shell pair ( 5 1), 20.0% complete
835 working on shell pair ( 6 3), 28.9% complete
836 working on shell pair ( 7 4), 37.8% complete
837 working on shell pair ( 8 4), 46.7% complete
838 working on shell pair ( 9 3), 55.6% complete
839 working on shell pair ( 10 1), 64.4% complete
840 working on shell pair ( 10 9), 73.3% complete
841 working on shell pair ( 11 6), 82.2% complete
842 working on shell pair ( 12 2), 91.1% complete
843 working on shell pair ( 12 10), 100.0% complete
844 End of third and fourth q.b.t.
845 Done with pass 1
846
847 Largest first order coefficients (unique):
848 1 -0.04513758 5 A 5 A -> 11 A 11 A (+-+-)
849 2 -0.03744451 4 A 4 A -> 10 A 10 A (+-+-)
850 3 -0.03124388 5 A 4 A -> 11 A 10 A (+-+-)
851 4 -0.02701206 3 A 3 A -> 8 A 8 A (+-+-)
852 5 -0.02630229 5 A 4 A -> 11 A 10 A (++++)
853 6 -0.02439969 5 A 3 A -> 11 A 12 A (+-+-)
854 7 -0.02402176 3 A 3 A -> 12 A 12 A (+-+-)
855 8 -0.02286796 3 A 3 A -> 9 A 9 A (+-+-)
856 9 -0.02192504 4 A 4 A -> 8 A 8 A (+-+-)
857 10 -0.02146639 4 A 3 A -> 10 A 12 A (+-+-)
858
859 RHF energy [au]: -76.045285380495
860 MP2 correlation energy [au]: -0.236234392497
861 MP2 energy [au]: -76.281519772992
862
863 D1(MP2) = 0.00911011
864 S2 matrix 1-norm = 0.00693718
865 S2 matrix inf-norm = 0.02379059
866 S2 diagnostic = 0.00444895
867
868 Largest S2 values (unique determinants):
869 1 -0.00473320 4 A -> 6 A
870 2 0.00429759 3 A -> 12 A
871 3 -0.00420214 5 A -> 27 A
872 4 -0.00402908 3 A -> 7 A
873 5 0.00399314 3 A -> 18 A
874 6 0.00396861 4 A -> 28 A
875 7 0.00372383 3 A -> 29 A
876 8 -0.00348494 2 A -> 10 A
877 9 -0.00347444 3 A -> 21 A
878 10 0.00320369 4 A -> 20 A
879
880 D2(MP1) = 0.11071505
881
882 CPHF: iter = 1 rms(P) = 0.0047417282 eps = 0.0000000100
883 CPHF: iter = 2 rms(P) = 0.0021466220 eps = 0.0000000100
884 CPHF: iter = 3 rms(P) = 0.0003388900 eps = 0.0000000100
885 CPHF: iter = 4 rms(P) = 0.0000321572 eps = 0.0000000100
886 CPHF: iter = 5 rms(P) = 0.0000071306 eps = 0.0000000100
887 CPHF: iter = 6 rms(P) = 0.0000010325 eps = 0.0000000100
888 CPHF: iter = 7 rms(P) = 0.0000000719 eps = 0.0000000100
889 CPHF: iter = 8 rms(P) = 0.0000000074 eps = 0.0000000100
890
891 Total MP2 gradient [au]:
892 1 O -0.0000000000 -0.0000000000 -0.0054351666
893 2 H 0.0147839783 0.0000000000 0.0027175833
894 3 H -0.0147839783 -0.0000000000 0.0027175833
895
896 Beginning displacement 5:
897 Displacement is B1 in c2v. Using point group c1 for displaced molecule.
898 Using symmetric orthogonalization.
899 n(SO): 30
900 Maximum orthogonalization residual = 4.46643
901 Minimum orthogonalization residual = 0.0188804
902
903 Entered memgrp based MP2 routine
904 nproc = 1
905 Memory available per node: 32000000 Bytes
906 Static memory used per node: 22456 Bytes
907 Total memory used per node: 274856 Bytes
908 Memory required for one pass: 274856 Bytes
909 Minimum memory required: 81896 Bytes
910 Batch size: 5
911 npass rest nbasis nshell nfuncmax
912 1 0 30 13 5
913 nocc nvir nfzc nfzv
914 5 25 0 0
915
916 SCF::compute: energy accuracy = 1.0000000e-08
917
918 integral intermediate storage = 260598 bytes
919 integral cache = 31731962 bytes
920 nuclear repulsion energy = 9.1574031199
921
922 Using symmetric orthogonalization.
923 n(SO): 30
924 Maximum orthogonalization residual = 4.46643
925 Minimum orthogonalization residual = 0.0188804
926 127284 integrals
927 iter 1 energy = -76.0451719061 delta = 8.88058e-02
928 127292 integrals
929 iter 2 energy = -76.0456033066 delta = 1.62602e-03
930 127290 integrals
931 iter 3 energy = -76.0456111892 delta = 2.48276e-04
932 127292 integrals
933 iter 4 energy = -76.0456118015 delta = 4.60197e-05
934 127291 integrals
935 iter 5 energy = -76.0456118760 delta = 1.40827e-05
936 127291 integrals
937 iter 6 energy = -76.0456118944 delta = 8.49639e-06
938 127292 integrals
939 iter 7 energy = -76.0456118953 delta = 2.09022e-06
940 127291 integrals
941 iter 8 energy = -76.0456118953 delta = 3.70299e-07
942 127292 integrals
943 iter 9 energy = -76.0456118953 delta = 9.22419e-08
944 127292 integrals
945 iter 10 energy = -76.0456118953 delta = 2.67280e-08
946
947 HOMO is 5 A = -0.497605
948 LUMO is 6 A = 0.150981
949
950 total scf energy = -76.0456118953
951
952 Memory used for integral intermediates: 871938 Bytes
953 Memory used for integral storage: 15449059 Bytes
954 Size of global distributed array: 180000 Bytes
955 Beginning pass 1
956 Begin loop over shells (erep, 1.+2. q.t.)
957 working on shell pair ( 0 0), 2.2% complete
958 working on shell pair ( 3 2), 11.1% complete
959 working on shell pair ( 5 1), 20.0% complete
960 working on shell pair ( 6 3), 28.9% complete
961 working on shell pair ( 7 4), 37.8% complete
962 working on shell pair ( 8 4), 46.7% complete
963 working on shell pair ( 9 3), 55.6% complete
964 working on shell pair ( 10 1), 64.4% complete
965 working on shell pair ( 10 9), 73.3% complete
966 working on shell pair ( 11 6), 82.2% complete
967 working on shell pair ( 12 2), 91.1% complete
968 working on shell pair ( 12 10), 100.0% complete
969 End of loop over shells
970 Begin third q.t.
971 End of third q.t.
972 Begin fourth q.t.
973 End of fourth q.t.
974 Begin third and fourth q.b.t.
975 working on shell pair ( 0 0), 2.2% complete
976 working on shell pair ( 3 2), 11.1% complete
977 working on shell pair ( 5 1), 20.0% complete
978 working on shell pair ( 6 3), 28.9% complete
979 working on shell pair ( 7 4), 37.8% complete
980 working on shell pair ( 8 4), 46.7% complete
981 working on shell pair ( 9 3), 55.6% complete
982 working on shell pair ( 10 1), 64.4% complete
983 working on shell pair ( 10 9), 73.3% complete
984 working on shell pair ( 11 6), 82.2% complete
985 working on shell pair ( 12 2), 91.1% complete
986 working on shell pair ( 12 10), 100.0% complete
987 End of third and fourth q.b.t.
988 Done with pass 1
989
990 Largest first order coefficients (unique):
991 1 -0.04509883 5 A 5 A -> 11 A 11 A (+-+-)
992 2 -0.03742123 4 A 4 A -> 10 A 10 A (+-+-)
993 3 -0.03122304 5 A 4 A -> 11 A 10 A (+-+-)
994 4 -0.02675116 3 A 3 A -> 8 A 8 A (+-+-)
995 5 -0.02629154 5 A 4 A -> 11 A 10 A (++++)
996 6 0.02440954 5 A 3 A -> 11 A 12 A (+-+-)
997 7 -0.02404035 3 A 3 A -> 12 A 12 A (+-+-)
998 8 -0.02281432 3 A 3 A -> 9 A 9 A (+-+-)
999 9 -0.02168343 4 A 4 A -> 8 A 8 A (+-+-)
1000 10 0.02150439 4 A 3 A -> 10 A 12 A (+-+-)
1001
1002 RHF energy [au]: -76.045611895338
1003 MP2 correlation energy [au]: -0.235997316444
1004 MP2 energy [au]: -76.281609211782
1005
1006 D1(MP2) = 0.00905821
1007 S2 matrix 1-norm = 0.00687998
1008 S2 matrix inf-norm = 0.02432326
1009 S2 diagnostic = 0.00441447
1010
1011 Largest S2 values (unique determinants):
1012 1 -0.00464904 4 A -> 6 A
1013 2 -0.00422338 3 A -> 12 A
1014 3 -0.00419627 5 A -> 27 A
1015 4 0.00405102 3 A -> 7 A
1016 5 0.00395162 4 A -> 28 A
1017 6 0.00393828 3 A -> 18 A
1018 7 -0.00370158 3 A -> 29 A
1019 8 -0.00346799 3 A -> 21 A
1020 9 0.00344652 2 A -> 10 A
1021 10 -0.00320966 4 A -> 20 A
1022
1023 D2(MP1) = 0.11039628
1024
1025 CPHF: iter = 1 rms(P) = 0.0046756291 eps = 0.0000000100
1026 CPHF: iter = 2 rms(P) = 0.0021037876 eps = 0.0000000100
1027 CPHF: iter = 3 rms(P) = 0.0003317152 eps = 0.0000000100
1028 CPHF: iter = 4 rms(P) = 0.0000311985 eps = 0.0000000100
1029 CPHF: iter = 5 rms(P) = 0.0000068808 eps = 0.0000000100
1030 CPHF: iter = 6 rms(P) = 0.0000010096 eps = 0.0000000100
1031 CPHF: iter = 7 rms(P) = 0.0000000718 eps = 0.0000000100
1032 CPHF: iter = 8 rms(P) = 0.0000000080 eps = 0.0000000100
1033
1034 Total MP2 gradient [au]:
1035 1 O 0.0098467723 -0.0000000000 -0.0097047033
1036 2 H 0.0063449775 0.0000000000 0.0083893173
1037 3 H -0.0161917498 0.0000000000 0.0013153860
1038 The external rank is 6
1039
1040 Frequencies (cm-1; negative is imaginary):
1041 A1
1042 1 3838.51
1043 2 1583.69
1044
1045 B1
1046 3 3987.53
1047
1048 THERMODYNAMIC ANALYSIS:
1049
1050 Contributions to the nonelectronic enthalpy at 298.15 K:
1051 kJ/mol kcal/mol
1052 E0vib = 56.2826 13.4519
1053 Evib(T) = 0.0091 0.0022
1054 Erot(T) = 3.7185 0.8887
1055 Etrans(T) = 3.7185 0.8887
1056 PV(T) = 2.4790 0.5925
1057 Total nonelectronic enthalpy:
1058 H_nonel(T) = 66.2076 15.8240
1059
1060 Contributions to the entropy at 298.15 K and 1.0 atm:
1061 J/(mol*K) cal/(mol*K)
1062 S_trans(T,P) = 144.8020 34.6085
1063 S_rot(T) = 43.5773 10.4152
1064 S_vib(T) = 0.0345 0.0082
1065 S_el = 0.0000 0.0000
1066 Total entropy:
1067 S_total(T,P) = 188.4138 45.0320
1068
1069 Various data used for thermodynamic analysis:
1070
1071 Nonlinear molecule
1072 Principal moments of inertia (amu*angstrom^2): 0.54952, 1.23885, 1.78837
1073 Point group: c2v
1074 Order of point group: 4
1075 Rotational symmetry number: 2
1076 Rotational temperatures (K): 44.1373, 19.5780, 13.5622
1077 Electronic degeneracy: 1
1078
1079 MBPT2:
1080 Function Parameters:
1081 value_accuracy = 4.717653e-07 (1.000000e-06)
1082 gradient_accuracy = 0.000000e+00 (1.000000e-06)
1083 hessian_accuracy = 0.000000e+00 (1.000000e-04) (computed)
1084
1085 Molecular Coordinates:
1086 IntMolecularCoor Parameters:
1087 update_bmat = no
1088 scale_bonds = 1
1089 scale_bends = 1
1090 scale_tors = 1
1091 scale_outs = 1
1092 symmetry_tolerance = 1.000000e-05
1093 simple_tolerance = 1.000000e-03
1094 coordinate_tolerance = 1.000000e-07
1095 have_fixed_values = 0
1096 max_update_steps = 100
1097 max_update_disp = 0.500000
1098 have_fixed_values = 0
1099
1100 Molecular formula: H2O
1101 molecule<Molecule>: (
1102 symmetry = c1
1103 unit = "angstrom"
1104 { n atoms geometry }={
1105 1 O [ 0.0000000000 0.0000000000 0.3693729440]
1106 2 H [ 0.7839758990 0.0000000000 -0.1846864720]
1107 3 H [ -0.7839758990 0.0000000000 -0.1846864720]
1108 }
1109 )
1110 Atomic Masses:
1111 15.99491 1.00783 1.00783
1112
1113 Bonds:
1114 STRE s1 0.96000 1 2 O-H
1115 STRE s2 0.96000 1 3 O-H
1116 Bends:
1117 BEND b1 109.50000 2 1 3 H-O-H
1118
1119 SymmMolecularCoor Parameters:
1120 change_coordinates = no
1121 transform_hessian = yes
1122 max_kappa2 = 10.000000
1123
1124 GaussianBasisSet:
1125 nbasis = 30
1126 nshell = 13
1127 nprim = 24
1128 name = "6-311G**"
1129 Reference Wavefunction:
1130 Function Parameters:
1131 value_accuracy = 4.717653e-09 (1.000000e-08)
1132 gradient_accuracy = 0.000000e+00 (1.000000e-06)
1133 hessian_accuracy = 0.000000e+00 (1.000000e-04)
1134
1135 Molecule:
1136 Molecular formula: H2O
1137 molecule<Molecule>: (
1138 symmetry = c1
1139 unit = "angstrom"
1140 { n atoms geometry }={
1141 1 O [ 0.0000000000 0.0000000000 0.3693729440]
1142 2 H [ 0.7839758990 0.0000000000 -0.1846864720]
1143 3 H [ -0.7839758990 0.0000000000 -0.1846864720]
1144 }
1145 )
1146 Atomic Masses:
1147 15.99491 1.00783 1.00783
1148
1149 GaussianBasisSet:
1150 nbasis = 30
1151 nshell = 13
1152 nprim = 24
1153 name = "6-311G**"
1154 SCF Parameters:
1155 maxiter = 40
1156 density_reset_frequency = 10
1157 level_shift = 0.000000
1158
1159 CLSCF Parameters:
1160 charge = 0
1161 ndocc = 5
1162 docc = [ 5 ]
1163
1164
1165 The following keywords in "h2ofrq_mp2006311gssc2vfrq.in" were ignored:
1166 mpqc:mole:reference:guess_wavefunction:multiplicity
1167 mpqc:mole:reference:multiplicity
1168
1169 CPU Wall
1170mpqc: 8.02 8.71
1171 calc: 0.52 0.57
1172 mp2-mem: 0.52 0.57
1173 mp2 passes: 0.19 0.20
1174 3. q.t.: 0.01 0.01
1175 4. q.t.: 0.00 0.00
1176 compute ecorr: 0.01 0.00
1177 divide (ia|jb)'s: 0.00 0.00
1178 erep+1.qt+2.qt: 0.17 0.18
1179 vector: 0.31 0.35
1180 density: 0.01 0.00
1181 evals: 0.03 0.02
1182 extrap: 0.02 0.02
1183 fock: 0.20 0.24
1184 accum: 0.00 0.00
1185 ao_gmat: 0.19 0.23
1186 start thread: 0.19 0.21
1187 stop thread: 0.00 0.02
1188 init pmax: 0.00 0.00
1189 local data: 0.01 0.00
1190 setup: 0.00 0.00
1191 sum: 0.00 0.00
1192 symm: 0.00 0.00
1193 vector: 0.03 0.02
1194 density: 0.00 0.00
1195 evals: 0.00 0.00
1196 extrap: 0.01 0.00
1197 fock: 0.01 0.01
1198 accum: 0.00 0.00
1199 ao_gmat: 0.01 0.01
1200 start thread: 0.01 0.00
1201 stop thread: 0.00 0.00
1202 init pmax: 0.00 0.00
1203 local data: 0.00 0.00
1204 setup: 0.00 0.00
1205 sum: 0.00 0.00
1206 symm: 0.00 0.00
1207 hessian: 7.35 7.98
1208 mp2-mem: 7.31 7.95
1209 Laj: 0.47 0.57
1210 make_gmat for Laj: 0.42 0.52
1211 gmat: 0.42 0.52
1212 Pab and Wab: 0.00 0.00
1213 Pkj and Wkj: 0.14 0.16
1214 make_gmat for Wkj: 0.08 0.09
1215 gmat: 0.08 0.09
1216 cphf: 0.63 0.74
1217 gmat: 0.60 0.68
1218 hcore contrib.: 0.12 0.12
1219 mp2 passes: 2.77 2.82
1220 1. q.b.t.: 0.04 0.04
1221 2. q.b.t.: 0.04 0.03
1222 3. q.t.: 0.03 0.03
1223 3.qbt+4.qbt+non-sep contrib.: 1.39 1.46
1224 4. q.t.: 0.03 0.03
1225 Pab and Wab: 0.09 0.09
1226 Pkj and Wkj: 0.02 0.02
1227 Waj and Laj: 0.01 0.02
1228 compute ecorr: 0.02 0.01
1229 divide (ia|jb)'s: 0.00 0.01
1230 erep+1.qt+2.qt: 1.10 1.07
1231 overlap contrib.: 0.03 0.03
1232 sep 2PDM contrib.: 0.94 1.18
1233 vector: 1.41 1.56
1234 density: 0.00 0.02
1235 evals: 0.10 0.09
1236 extrap: 0.07 0.09
1237 fock: 1.04 1.16
1238 accum: 0.00 0.00
1239 ao_gmat: 1.01 1.12
1240 start thread: 1.00 0.98
1241 stop thread: 0.00 0.13
1242 init pmax: 0.00 0.00
1243 local data: 0.00 0.01
1244 setup: 0.00 0.00
1245 sum: 0.00 0.00
1246 symm: 0.02 0.02
1247 input: 0.14 0.14
1248
1249 End Time: Sat Apr 6 13:35:02 2002
1250
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