source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/h2ofrq_mp2006311gssc1frq.out

Candidate_v1.7.1 stable v1.7.1
Last change on this file was 860145, checked in by Frederik Heber <heber@…>, 9 years ago

Merge commit '0b990dfaa8c6007a996d030163a25f7f5fc8a7e7' as 'ThirdParty/mpqc_open'
  • Property mode set to 100644
File size: 53.9 KB
Line 
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 13:34:27 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_mp2006311gssc1frq
43 restart_file = h2ofrq_mp2006311gssc1frq.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 7 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 A in c1. 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 A in c1. Using point group c1 for displaced molecule.
327 Using symmetric orthogonalization.
328 n(SO): 30
329 Maximum orthogonalization residual = 4.45684
330 Minimum orthogonalization residual = 0.0191614
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 = 9.1192817707
350
351 Using symmetric orthogonalization.
352 n(SO): 30
353 Maximum orthogonalization residual = 4.45684
354 Minimum orthogonalization residual = 0.0191614
355 127284 integrals
356 iter 1 energy = -76.0450966109 delta = 8.78957e-02
357 127292 integrals
358 iter 2 energy = -76.0453023305 delta = 1.35968e-03
359 127291 integrals
360 iter 3 energy = -76.0453065385 delta = 2.14683e-04
361 127292 integrals
362 iter 4 energy = -76.0453068814 delta = 4.17072e-05
363 127291 integrals
364 iter 5 energy = -76.0453069334 delta = 1.33578e-05
365 127291 integrals
366 iter 6 energy = -76.0453069471 delta = 8.73804e-06
367 127292 integrals
368 iter 7 energy = -76.0453069475 delta = 1.50104e-06
369 127292 integrals
370 iter 8 energy = -76.0453069475 delta = 3.24187e-07
371 127292 integrals
372 iter 9 energy = -76.0453069475 delta = 7.29632e-08
373 127292 integrals
374 iter 10 energy = -76.0453069475 delta = 1.80255e-08
375
376 HOMO is 5 A = -0.497334
377 LUMO is 6 A = 0.150421
378
379 total scf energy = -76.0453069475
380
381 Memory used for integral intermediates: 871938 Bytes
382 Memory used for integral storage: 15449059 Bytes
383 Size of global distributed array: 180000 Bytes
384 Beginning pass 1
385 Begin loop over shells (erep, 1.+2. q.t.)
386 working on shell pair ( 0 0), 2.2% complete
387 working on shell pair ( 3 2), 11.1% complete
388 working on shell pair ( 5 1), 20.0% complete
389 working on shell pair ( 6 3), 28.9% complete
390 working on shell pair ( 7 4), 37.8% complete
391 working on shell pair ( 8 4), 46.7% complete
392 working on shell pair ( 9 3), 55.6% complete
393 working on shell pair ( 10 1), 64.4% complete
394 working on shell pair ( 10 9), 73.3% complete
395 working on shell pair ( 11 6), 82.2% complete
396 working on shell pair ( 12 2), 91.1% complete
397 working on shell pair ( 12 10), 100.0% complete
398 End of loop over shells
399 Begin third q.t.
400 End of third q.t.
401 Begin fourth q.t.
402 End of fourth q.t.
403 Begin third and fourth q.b.t.
404 working on shell pair ( 0 0), 2.2% complete
405 working on shell pair ( 3 2), 11.1% complete
406 working on shell pair ( 5 1), 20.0% complete
407 working on shell pair ( 6 3), 28.9% complete
408 working on shell pair ( 7 4), 37.8% complete
409 working on shell pair ( 8 4), 46.7% complete
410 working on shell pair ( 9 3), 55.6% complete
411 working on shell pair ( 10 1), 64.4% complete
412 working on shell pair ( 10 9), 73.3% complete
413 working on shell pair ( 11 6), 82.2% complete
414 working on shell pair ( 12 2), 91.1% complete
415 working on shell pair ( 12 10), 100.0% complete
416 End of third and fourth q.b.t.
417 Done with pass 1
418
419 Largest first order coefficients (unique):
420 1 -0.04513552 5 A 5 A -> 11 A 11 A (+-+-)
421 2 -0.03740846 4 A 4 A -> 10 A 10 A (+-+-)
422 3 -0.03122672 5 A 4 A -> 11 A 10 A (+-+-)
423 4 -0.02701524 3 A 3 A -> 8 A 8 A (+-+-)
424 5 -0.02628398 5 A 4 A -> 11 A 10 A (++++)
425 6 -0.02440600 5 A 3 A -> 11 A 12 A (+-+-)
426 7 -0.02402687 3 A 3 A -> 12 A 12 A (+-+-)
427 8 -0.02283681 3 A 3 A -> 9 A 9 A (+-+-)
428 9 -0.02189013 4 A 4 A -> 8 A 8 A (+-+-)
429 10 -0.02146267 4 A 3 A -> 10 A 12 A (+-+-)
430
431 RHF energy [au]: -76.045306947526
432 MP2 correlation energy [au]: -0.236256918273
433 MP2 energy [au]: -76.281563865799
434
435 D1(MP2) = 0.00911973
436 S2 matrix 1-norm = 0.00693115
437 S2 matrix inf-norm = 0.02413758
438 S2 diagnostic = 0.00445220
439
440 Largest S2 values (unique determinants):
441 1 -0.00473791 4 A -> 6 A
442 2 0.00430800 3 A -> 12 A
443 3 0.00420189 5 A -> 27 A
444 4 -0.00403105 3 A -> 7 A
445 5 -0.00399997 3 A -> 18 A
446 6 0.00396783 4 A -> 28 A
447 7 -0.00372542 3 A -> 29 A
448 8 0.00348851 2 A -> 10 A
449 9 -0.00347300 3 A -> 21 A
450 10 0.00320861 4 A -> 20 A
451
452 D2(MP1) = 0.11075176
453
454 CPHF: iter = 1 rms(P) = 0.0047426551 eps = 0.0000000100
455 CPHF: iter = 2 rms(P) = 0.0021501236 eps = 0.0000000100
456 CPHF: iter = 3 rms(P) = 0.0003395810 eps = 0.0000000100
457 CPHF: iter = 4 rms(P) = 0.0000323078 eps = 0.0000000100
458 CPHF: iter = 5 rms(P) = 0.0000071643 eps = 0.0000000100
459 CPHF: iter = 6 rms(P) = 0.0000010361 eps = 0.0000000100
460 CPHF: iter = 7 rms(P) = 0.0000000726 eps = 0.0000000100
461 CPHF: iter = 8 rms(P) = 0.0000000076 eps = 0.0000000100
462
463 Total MP2 gradient [au]:
464 1 O 0.0045860025 -0.0000000000 -0.0050243952
465 2 H 0.0123349712 0.0000000000 0.0041574851
466 3 H -0.0169209737 0.0000000000 0.0008669100
467
468 Beginning displacement 2:
469 Molecule: setting point group to c1
470 Displacement is A in c1. Using point group c1 for displaced molecule.
471 Using symmetric orthogonalization.
472 n(SO): 30
473 Maximum orthogonalization residual = 4.46927
474 Minimum orthogonalization residual = 0.0188613
475
476 Entered memgrp based MP2 routine
477 nproc = 1
478 Memory available per node: 32000000 Bytes
479 Static memory used per node: 22456 Bytes
480 Total memory used per node: 274856 Bytes
481 Memory required for one pass: 274856 Bytes
482 Minimum memory required: 81896 Bytes
483 Batch size: 5
484 npass rest nbasis nshell nfuncmax
485 1 0 30 13 5
486 nocc nvir nfzc nfzv
487 5 25 0 0
488
489 SCF::compute: energy accuracy = 1.0000000e-08
490
491 integral intermediate storage = 260598 bytes
492 integral cache = 31731962 bytes
493 nuclear repulsion energy = 9.1456463235
494
495 Using symmetric orthogonalization.
496 n(SO): 30
497 Maximum orthogonalization residual = 4.46927
498 Minimum orthogonalization residual = 0.0188613
499 127284 integrals
500 iter 1 energy = -76.0455326410 delta = 8.85148e-02
501 127292 integrals
502 iter 2 energy = -76.0457014577 delta = 8.29651e-04
503 127291 integrals
504 iter 3 energy = -76.0457043004 delta = 1.19962e-04
505 127292 integrals
506 iter 4 energy = -76.0457044255 delta = 2.25061e-05
507 127292 integrals
508 iter 5 energy = -76.0457044422 delta = 6.03316e-06
509 127291 integrals
510 iter 6 energy = -76.0457044459 delta = 3.41715e-06
511 127292 integrals
512 iter 7 energy = -76.0457044462 delta = 1.04960e-06
513 127288 integrals
514 iter 8 energy = -76.0457044462 delta = 1.62044e-07
515 127292 integrals
516 iter 9 energy = -76.0457044462 delta = 3.80706e-08
517 127290 integrals
518 iter 10 energy = -76.0457044462 delta = 1.16446e-08
519
520 HOMO is 5 A = -0.497763
521 LUMO is 6 A = 0.150683
522
523 total scf energy = -76.0457044462
524
525 Memory used for integral intermediates: 871938 Bytes
526 Memory used for integral storage: 15449059 Bytes
527 Size of global distributed array: 180000 Bytes
528 Beginning pass 1
529 Begin loop over shells (erep, 1.+2. q.t.)
530 working on shell pair ( 0 0), 2.2% complete
531 working on shell pair ( 3 2), 11.1% complete
532 working on shell pair ( 5 1), 20.0% complete
533 working on shell pair ( 6 3), 28.9% complete
534 working on shell pair ( 7 4), 37.8% complete
535 working on shell pair ( 8 4), 46.7% complete
536 working on shell pair ( 9 3), 55.6% complete
537 working on shell pair ( 10 1), 64.4% complete
538 working on shell pair ( 10 9), 73.3% complete
539 working on shell pair ( 11 6), 82.2% complete
540 working on shell pair ( 12 2), 91.1% complete
541 working on shell pair ( 12 10), 100.0% complete
542 End of loop over shells
543 Begin third q.t.
544 End of third q.t.
545 Begin fourth q.t.
546 End of fourth q.t.
547 Begin third and fourth q.b.t.
548 working on shell pair ( 0 0), 2.2% complete
549 working on shell pair ( 3 2), 11.1% complete
550 working on shell pair ( 5 1), 20.0% complete
551 working on shell pair ( 6 3), 28.9% complete
552 working on shell pair ( 7 4), 37.8% complete
553 working on shell pair ( 8 4), 46.7% complete
554 working on shell pair ( 9 3), 55.6% complete
555 working on shell pair ( 10 1), 64.4% complete
556 working on shell pair ( 10 9), 73.3% complete
557 working on shell pair ( 11 6), 82.2% complete
558 working on shell pair ( 12 2), 91.1% complete
559 working on shell pair ( 12 10), 100.0% complete
560 End of third and fourth q.b.t.
561 Done with pass 1
562
563 Largest first order coefficients (unique):
564 1 -0.04510330 5 A 5 A -> 11 A 11 A (+-+-)
565 2 -0.03730082 4 A 4 A -> 10 A 10 A (+-+-)
566 3 0.03116943 5 A 4 A -> 11 A 10 A (+-+-)
567 4 -0.02700568 3 A 3 A -> 8 A 8 A (+-+-)
568 5 0.02623040 5 A 4 A -> 11 A 10 A (++++)
569 6 -0.02443433 5 A 3 A -> 11 A 12 A (+-+-)
570 7 -0.02406003 3 A 3 A -> 12 A 12 A (+-+-)
571 8 -0.02255476 3 A 3 A -> 9 A 9 A (+-+-)
572 9 -0.02195338 4 A 4 A -> 8 A 8 A (+-+-)
573 10 0.02148653 4 A 3 A -> 10 A 12 A (+-+-)
574
575 RHF energy [au]: -76.045704446210
576 MP2 correlation energy [au]: -0.236144185165
577 MP2 energy [au]: -76.281848631375
578
579 D1(MP2) = 0.00909083
580 S2 matrix 1-norm = 0.00687367
581 S2 matrix inf-norm = 0.02377628
582 S2 diagnostic = 0.00443476
583
584 Largest S2 values (unique determinants):
585 1 -0.00468982 4 A -> 6 A
586 2 0.00428148 3 A -> 12 A
587 3 -0.00419704 5 A -> 27 A
588 4 -0.00405297 3 A -> 7 A
589 5 -0.00399162 3 A -> 18 A
590 6 0.00395293 4 A -> 28 A
591 7 -0.00371474 3 A -> 29 A
592 8 0.00347113 2 A -> 10 A
593 9 0.00346351 3 A -> 21 A
594 10 0.00322615 4 A -> 20 A
595
596 D2(MP1) = 0.11054610
597
598 CPHF: iter = 1 rms(P) = 0.0046953748 eps = 0.0000000100
599 CPHF: iter = 2 rms(P) = 0.0021256273 eps = 0.0000000100
600 CPHF: iter = 3 rms(P) = 0.0003359027 eps = 0.0000000100
601 CPHF: iter = 4 rms(P) = 0.0000319433 eps = 0.0000000100
602 CPHF: iter = 5 rms(P) = 0.0000070518 eps = 0.0000000100
603 CPHF: iter = 6 rms(P) = 0.0000010241 eps = 0.0000000100
604 CPHF: iter = 7 rms(P) = 0.0000000714 eps = 0.0000000100
605 CPHF: iter = 8 rms(P) = 0.0000000072 eps = 0.0000000100
606
607 Total MP2 gradient [au]:
608 1 O 0.0008717709 0.0000000000 -0.0068183714
609 2 H 0.0113150747 -0.0000000000 0.0037252938
610 3 H -0.0121868456 -0.0000000000 0.0030930775
611
612 Beginning displacement 3:
613 Molecule: setting point group to c1
614 Displacement is A in c1. Using point group c1 for displaced molecule.
615 Using symmetric orthogonalization.
616 n(SO): 30
617 Maximum orthogonalization residual = 4.46147
618 Minimum orthogonalization residual = 0.0190285
619
620 Entered memgrp based MP2 routine
621 nproc = 1
622 Memory available per node: 32000000 Bytes
623 Static memory used per node: 22456 Bytes
624 Total memory used per node: 274856 Bytes
625 Memory required for one pass: 274856 Bytes
626 Minimum memory required: 81896 Bytes
627 Batch size: 5
628 npass rest nbasis nshell nfuncmax
629 1 0 30 13 5
630 nocc nvir nfzc nfzv
631 5 25 0 0
632
633 SCF::compute: energy accuracy = 1.0000000e-08
634
635 integral intermediate storage = 260598 bytes
636 integral cache = 31731962 bytes
637 nuclear repulsion energy = 9.1353518961
638
639 Using symmetric orthogonalization.
640 n(SO): 30
641 Maximum orthogonalization residual = 4.46147
642 Minimum orthogonalization residual = 0.0190285
643 127284 integrals
644 iter 1 energy = -76.0450942085 delta = 8.84675e-02
645 127292 integrals
646 iter 2 energy = -76.0454372098 delta = 1.26195e-03
647 127291 integrals
648 iter 3 energy = -76.0454434189 delta = 1.98118e-04
649 127292 integrals
650 iter 4 energy = -76.0454438439 delta = 3.56953e-05
651 127291 integrals
652 iter 5 energy = -76.0454438908 delta = 9.50823e-06
653 127291 integrals
654 iter 6 energy = -76.0454439034 delta = 6.07055e-06
655 127292 integrals
656 iter 7 energy = -76.0454439045 delta = 2.10116e-06
657 127275 integrals
658 iter 8 energy = -76.0454439045 delta = 2.89262e-07
659 127292 integrals
660 iter 9 energy = -76.0454439045 delta = 6.57709e-08
661 127291 integrals
662 iter 10 energy = -76.0454439045 delta = 2.04662e-08
663
664 HOMO is 5 A = -0.497473
665 LUMO is 6 A = 0.150640
666
667 total scf energy = -76.0454439045
668
669 Memory used for integral intermediates: 871938 Bytes
670 Memory used for integral storage: 15449059 Bytes
671 Size of global distributed array: 180000 Bytes
672 Beginning pass 1
673 Begin loop over shells (erep, 1.+2. q.t.)
674 working on shell pair ( 0 0), 2.2% complete
675 working on shell pair ( 3 2), 11.1% complete
676 working on shell pair ( 5 1), 20.0% complete
677 working on shell pair ( 6 3), 28.9% complete
678 working on shell pair ( 7 4), 37.8% complete
679 working on shell pair ( 8 4), 46.7% complete
680 working on shell pair ( 9 3), 55.6% complete
681 working on shell pair ( 10 1), 64.4% complete
682 working on shell pair ( 10 9), 73.3% complete
683 working on shell pair ( 11 6), 82.2% complete
684 working on shell pair ( 12 2), 91.1% complete
685 working on shell pair ( 12 10), 100.0% complete
686 End of loop over shells
687 Begin third q.t.
688 End of third q.t.
689 Begin fourth q.t.
690 End of fourth q.t.
691 Begin third and fourth q.b.t.
692 working on shell pair ( 0 0), 2.2% complete
693 working on shell pair ( 3 2), 11.1% complete
694 working on shell pair ( 5 1), 20.0% complete
695 working on shell pair ( 6 3), 28.9% complete
696 working on shell pair ( 7 4), 37.8% complete
697 working on shell pair ( 8 4), 46.7% complete
698 working on shell pair ( 9 3), 55.6% complete
699 working on shell pair ( 10 1), 64.4% complete
700 working on shell pair ( 10 9), 73.3% complete
701 working on shell pair ( 11 6), 82.2% complete
702 working on shell pair ( 12 2), 91.1% complete
703 working on shell pair ( 12 10), 100.0% complete
704 End of third and fourth q.b.t.
705 Done with pass 1
706
707 Largest first order coefficients (unique):
708 1 -0.04511915 5 A 5 A -> 11 A 11 A (+-+-)
709 2 -0.03740048 4 A 4 A -> 10 A 10 A (+-+-)
710 3 -0.03121873 5 A 4 A -> 11 A 10 A (+-+-)
711 4 -0.02689268 3 A 3 A -> 8 A 8 A (+-+-)
712 5 -0.02628040 5 A 4 A -> 11 A 10 A (++++)
713 6 0.02440948 5 A 3 A -> 11 A 12 A (+-+-)
714 7 -0.02403398 3 A 3 A -> 12 A 12 A (+-+-)
715 8 -0.02282677 3 A 3 A -> 9 A 9 A (+-+-)
716 9 -0.02177262 4 A 4 A -> 8 A 8 A (+-+-)
717 10 0.02147863 4 A 3 A -> 10 A 12 A (+-+-)
718
719 RHF energy [au]: -76.045443904483
720 MP2 correlation energy [au]: -0.236154440786
721 MP2 energy [au]: -76.281598345268
722
723 D1(MP2) = 0.00909828
724 S2 matrix 1-norm = 0.00690679
725 S2 matrix inf-norm = 0.02433537
726 S2 diagnostic = 0.00443730
727
728 Largest S2 values (unique determinants):
729 1 -0.00470168 4 A -> 6 A
730 2 -0.00427563 3 A -> 12 A
731 3 0.00419942 5 A -> 27 A
732 4 -0.00404026 3 A -> 7 A
733 5 -0.00397525 3 A -> 18 A
734 6 -0.00396068 4 A -> 28 A
735 7 0.00371576 3 A -> 29 A
736 8 0.00347185 2 A -> 10 A
737 9 0.00347027 3 A -> 21 A
738 10 -0.00321091 4 A -> 20 A
739
740 D2(MP1) = 0.11061893
741
742 CPHF: iter = 1 rms(P) = 0.0047144565 eps = 0.0000000100
743 CPHF: iter = 2 rms(P) = 0.0021317423 eps = 0.0000000100
744 CPHF: iter = 3 rms(P) = 0.0003364929 eps = 0.0000000100
745 CPHF: iter = 4 rms(P) = 0.0000318898 eps = 0.0000000100
746 CPHF: iter = 5 rms(P) = 0.0000070563 eps = 0.0000000100
747 CPHF: iter = 6 rms(P) = 0.0000010264 eps = 0.0000000100
748 CPHF: iter = 7 rms(P) = 0.0000000727 eps = 0.0000000100
749 CPHF: iter = 8 rms(P) = 0.0000000079 eps = 0.0000000100
750
751 Total MP2 gradient [au]:
752 1 O -0.0084576866 -0.0000000000 -0.0068731172
753 2 H 0.0173748923 -0.0000000000 0.0003974965
754 3 H -0.0089172057 0.0000000000 0.0064756208
755
756 Beginning displacement 4:
757 Molecule: setting point group to c1
758 Displacement is A in c1. Using point group c1 for displaced molecule.
759 Using symmetric orthogonalization.
760 n(SO): 30
761 Maximum orthogonalization residual = 4.47601
762 Minimum orthogonalization residual = 0.0186197
763
764 Entered memgrp based MP2 routine
765 nproc = 1
766 Memory available per node: 32000000 Bytes
767 Static memory used per node: 22456 Bytes
768 Total memory used per node: 274856 Bytes
769 Memory required for one pass: 274856 Bytes
770 Minimum memory required: 81896 Bytes
771 Batch size: 5
772 npass rest nbasis nshell nfuncmax
773 1 0 30 13 5
774 nocc nvir nfzc nfzv
775 5 25 0 0
776
777 SCF::compute: energy accuracy = 1.0000000e-08
778
779 integral intermediate storage = 260598 bytes
780 integral cache = 31731962 bytes
781 nuclear repulsion energy = 9.1953923585
782
783 Using symmetric orthogonalization.
784 n(SO): 30
785 Maximum orthogonalization residual = 4.47601
786 Minimum orthogonalization residual = 0.0186197
787 127284 integrals
788 iter 1 energy = -76.0455425573 delta = 8.91711e-02
789 127292 integrals
790 iter 2 energy = -76.0459455211 delta = 2.18674e-03
791 127290 integrals
792 iter 3 energy = -76.0459540687 delta = 3.36711e-04
793 127292 integrals
794 iter 4 energy = -76.0459547541 delta = 6.39695e-05
795 127291 integrals
796 iter 5 energy = -76.0459548537 delta = 1.98260e-05
797 127291 integrals
798 iter 6 energy = -76.0459548802 delta = 1.28556e-05
799 127292 integrals
800 iter 7 energy = -76.0459548809 delta = 2.03415e-06
801 127291 integrals
802 iter 8 energy = -76.0459548810 delta = 4.62482e-07
803 127292 integrals
804 iter 9 energy = -76.0459548810 delta = 6.96337e-08
805 127292 integrals
806 iter 10 energy = -76.0459548810 delta = 1.96042e-08
807
808 HOMO is 5 A = -0.497876
809 LUMO is 6 A = 0.151561
810
811 total scf energy = -76.0459548810
812
813 Memory used for integral intermediates: 871938 Bytes
814 Memory used for integral storage: 15449059 Bytes
815 Size of global distributed array: 180000 Bytes
816 Beginning pass 1
817 Begin loop over shells (erep, 1.+2. q.t.)
818 working on shell pair ( 0 0), 2.2% complete
819 working on shell pair ( 3 2), 11.1% complete
820 working on shell pair ( 5 1), 20.0% complete
821 working on shell pair ( 6 3), 28.9% complete
822 working on shell pair ( 7 4), 37.8% complete
823 working on shell pair ( 8 4), 46.7% complete
824 working on shell pair ( 9 3), 55.6% complete
825 working on shell pair ( 10 1), 64.4% complete
826 working on shell pair ( 10 9), 73.3% complete
827 working on shell pair ( 11 6), 82.2% complete
828 working on shell pair ( 12 2), 91.1% complete
829 working on shell pair ( 12 10), 100.0% complete
830 End of loop over shells
831 Begin third q.t.
832 End of third q.t.
833 Begin fourth q.t.
834 End of fourth q.t.
835 Begin third and fourth q.b.t.
836 working on shell pair ( 0 0), 2.2% complete
837 working on shell pair ( 3 2), 11.1% complete
838 working on shell pair ( 5 1), 20.0% complete
839 working on shell pair ( 6 3), 28.9% complete
840 working on shell pair ( 7 4), 37.8% complete
841 working on shell pair ( 8 4), 46.7% complete
842 working on shell pair ( 9 3), 55.6% complete
843 working on shell pair ( 10 1), 64.4% complete
844 working on shell pair ( 10 9), 73.3% complete
845 working on shell pair ( 11 6), 82.2% complete
846 working on shell pair ( 12 2), 91.1% complete
847 working on shell pair ( 12 10), 100.0% complete
848 End of third and fourth q.b.t.
849 Done with pass 1
850
851 Largest first order coefficients (unique):
852 1 -0.04506310 5 A 5 A -> 11 A 11 A (+-+-)
853 2 -0.03744101 4 A 4 A -> 10 A 10 A (+-+-)
854 3 0.03122334 5 A 4 A -> 11 A 10 A (+-+-)
855 4 -0.02664236 3 A 3 A -> 8 A 8 A (+-+-)
856 5 0.02630261 5 A 4 A -> 11 A 10 A (++++)
857 6 -0.02441634 5 A 3 A -> 11 A 12 A (+-+-)
858 7 -0.02405886 3 A 3 A -> 12 A 12 A (+-+-)
859 8 -0.02264850 3 A 3 A -> 9 A 9 A (+-+-)
860 9 -0.02179281 4 A 4 A -> 8 A 8 A (+-+-)
861 10 0.02155137 4 A 3 A -> 10 A 12 A (+-+-)
862
863 RHF energy [au]: -76.045954880974
864 MP2 correlation energy [au]: -0.235738848354
865 MP2 energy [au]: -76.281693729327
866
867 D1(MP2) = 0.00898205
868 S2 matrix 1-norm = 0.00682887
869 S2 matrix inf-norm = 0.02381119
870 S2 diagnostic = 0.00437650
871
872 Largest S2 values (unique determinants):
873 1 0.00456165 4 A -> 6 A
874 2 -0.00419068 5 A -> 27 A
875 3 0.00413945 3 A -> 12 A
876 4 0.00407101 3 A -> 7 A
877 5 -0.00393517 4 A -> 28 A
878 6 0.00388870 3 A -> 18 A
879 7 -0.00367892 3 A -> 29 A
880 8 0.00346336 3 A -> 21 A
881 9 -0.00340562 2 A -> 10 A
882 10 -0.00321004 4 A -> 20 A
883
884 D2(MP1) = 0.10997483
885
886 CPHF: iter = 1 rms(P) = 0.0046085781 eps = 0.0000000100
887 CPHF: iter = 2 rms(P) = 0.0020560811 eps = 0.0000000100
888 CPHF: iter = 3 rms(P) = 0.0003236652 eps = 0.0000000100
889 CPHF: iter = 4 rms(P) = 0.0000300605 eps = 0.0000000100
890 CPHF: iter = 5 rms(P) = 0.0000065860 eps = 0.0000000100
891 CPHF: iter = 6 rms(P) = 0.0000009790 eps = 0.0000000100
892 CPHF: iter = 7 rms(P) = 0.0000000682 eps = 0.0000000100
893 CPHF: iter = 8 rms(P) = 0.0000000070 eps = 0.0000000100
894
895 Total MP2 gradient [au]:
896 1 O -0.0048449007 -0.0000000000 -0.0142636594
897 2 H 0.0103657394 0.0000000000 0.0053898886
898 3 H -0.0055208387 0.0000000000 0.0088737708
899
900 Beginning displacement 5:
901 Molecule: setting point group to c1
902 Displacement is A in c1. Using point group c1 for displaced molecule.
903 Using symmetric orthogonalization.
904 n(SO): 30
905 Maximum orthogonalization residual = 4.46352
906 Minimum orthogonalization residual = 0.0189296
907
908 Entered memgrp based MP2 routine
909 nproc = 1
910 Memory available per node: 32000000 Bytes
911 Static memory used per node: 22456 Bytes
912 Total memory used per node: 274856 Bytes
913 Memory required for one pass: 274856 Bytes
914 Minimum memory required: 81896 Bytes
915 Batch size: 5
916 npass rest nbasis nshell nfuncmax
917 1 0 30 13 5
918 nocc nvir nfzc nfzv
919 5 25 0 0
920
921 SCF::compute: energy accuracy = 1.0000000e-08
922
923 integral intermediate storage = 260598 bytes
924 integral cache = 31731962 bytes
925 nuclear repulsion energy = 9.1683344701
926
927 Using symmetric orthogonalization.
928 n(SO): 30
929 Maximum orthogonalization residual = 4.46352
930 Minimum orthogonalization residual = 0.0189296
931 127284 integrals
932 iter 1 energy = -76.0454432851 delta = 8.81667e-02
933 127292 integrals
934 iter 2 energy = -76.0456168718 delta = 8.35590e-04
935 127291 integrals
936 iter 3 energy = -76.0456197658 delta = 1.21451e-04
937 127292 integrals
938 iter 4 energy = -76.0456198940 delta = 2.30006e-05
939 127292 integrals
940 iter 5 energy = -76.0456199127 delta = 6.38930e-06
941 127291 integrals
942 iter 6 energy = -76.0456199165 delta = 3.48632e-06
943 127292 integrals
944 iter 7 energy = -76.0456199168 delta = 1.07259e-06
945 127290 integrals
946 iter 8 energy = -76.0456199168 delta = 1.71946e-07
947 127292 integrals
948 iter 9 energy = -76.0456199168 delta = 3.97637e-08
949 127291 integrals
950 iter 10 energy = -76.0456199168 delta = 1.20456e-08
951
952 HOMO is 5 A = -0.497436
953 LUMO is 6 A = 0.151304
954
955 total scf energy = -76.0456199168
956
957 Memory used for integral intermediates: 871938 Bytes
958 Memory used for integral storage: 15449059 Bytes
959 Size of global distributed array: 180000 Bytes
960 Beginning pass 1
961 Begin loop over shells (erep, 1.+2. q.t.)
962 working on shell pair ( 0 0), 2.2% complete
963 working on shell pair ( 3 2), 11.1% complete
964 working on shell pair ( 5 1), 20.0% complete
965 working on shell pair ( 6 3), 28.9% complete
966 working on shell pair ( 7 4), 37.8% complete
967 working on shell pair ( 8 4), 46.7% complete
968 working on shell pair ( 9 3), 55.6% complete
969 working on shell pair ( 10 1), 64.4% complete
970 working on shell pair ( 10 9), 73.3% complete
971 working on shell pair ( 11 6), 82.2% complete
972 working on shell pair ( 12 2), 91.1% complete
973 working on shell pair ( 12 10), 100.0% complete
974 End of loop over shells
975 Begin third q.t.
976 End of third q.t.
977 Begin fourth q.t.
978 End of fourth q.t.
979 Begin third and fourth q.b.t.
980 working on shell pair ( 0 0), 2.2% complete
981 working on shell pair ( 3 2), 11.1% complete
982 working on shell pair ( 5 1), 20.0% complete
983 working on shell pair ( 6 3), 28.9% complete
984 working on shell pair ( 7 4), 37.8% complete
985 working on shell pair ( 8 4), 46.7% complete
986 working on shell pair ( 9 3), 55.6% complete
987 working on shell pair ( 10 1), 64.4% complete
988 working on shell pair ( 10 9), 73.3% complete
989 working on shell pair ( 11 6), 82.2% complete
990 working on shell pair ( 12 2), 91.1% complete
991 working on shell pair ( 12 10), 100.0% complete
992 End of third and fourth q.b.t.
993 Done with pass 1
994
995 Largest first order coefficients (unique):
996 1 -0.04509700 5 A 5 A -> 11 A 11 A (+-+-)
997 2 -0.03755024 4 A 4 A -> 10 A 10 A (+-+-)
998 3 0.03128239 5 A 4 A -> 11 A 10 A (+-+-)
999 4 -0.02670389 3 A 3 A -> 8 A 8 A (+-+-)
1000 5 0.02635725 5 A 4 A -> 11 A 10 A (++++)
1001 6 -0.02438975 5 A 3 A -> 11 A 12 A (+-+-)
1002 7 -0.02402760 3 A 3 A -> 12 A 12 A (+-+-)
1003 8 -0.02288571 3 A 3 A -> 9 A 9 A (+-+-)
1004 9 -0.02182882 4 A 4 A -> 8 A 8 A (+-+-)
1005 10 0.02152952 4 A 3 A -> 10 A 12 A (+-+-)
1006
1007 RHF energy [au]: -76.045619916795
1008 MP2 correlation energy [au]: -0.235855344790
1009 MP2 energy [au]: -76.281475261585
1010
1011 D1(MP2) = 0.00900681
1012 S2 matrix 1-norm = 0.00688518
1013 S2 matrix inf-norm = 0.02363065
1014 S2 diagnostic = 0.00439377
1015
1016 Largest S2 values (unique determinants):
1017 1 0.00460974 4 A -> 6 A
1018 2 0.00419571 5 A -> 27 A
1019 3 0.00416637 3 A -> 12 A
1020 4 -0.00404985 3 A -> 7 A
1021 5 -0.00395025 4 A -> 28 A
1022 6 0.00390102 3 A -> 18 A
1023 7 0.00369039 3 A -> 29 A
1024 8 -0.00347245 3 A -> 21 A
1025 9 0.00342369 2 A -> 10 A
1026 10 -0.00319133 4 A -> 20 A
1027
1028 D2(MP1) = 0.11016304
1029
1030 CPHF: iter = 1 rms(P) = 0.0046552590 eps = 0.0000000100
1031 CPHF: iter = 2 rms(P) = 0.0020794367 eps = 0.0000000100
1032 CPHF: iter = 3 rms(P) = 0.0003272539 eps = 0.0000000100
1033 CPHF: iter = 4 rms(P) = 0.0000304035 eps = 0.0000000100
1034 CPHF: iter = 5 rms(P) = 0.0000066929 eps = 0.0000000100
1035 CPHF: iter = 6 rms(P) = 0.0000009898 eps = 0.0000000100
1036 CPHF: iter = 7 rms(P) = 0.0000000685 eps = 0.0000000100
1037 CPHF: iter = 8 rms(P) = 0.0000000069 eps = 0.0000000100
1038
1039 Total MP2 gradient [au]:
1040 1 O -0.0008979628 -0.0000000000 -0.0122416517
1041 2 H 0.0114036560 -0.0000000000 0.0058014355
1042 3 H -0.0105056932 0.0000000000 0.0064402163
1043
1044 Beginning displacement 6:
1045 Molecule: setting point group to c1
1046 Displacement is A in c1. Using point group c1 for displaced molecule.
1047 Using symmetric orthogonalization.
1048 n(SO): 30
1049 Maximum orthogonalization residual = 4.47138
1050 Minimum orthogonalization residual = 0.0187386
1051
1052 Entered memgrp based MP2 routine
1053 nproc = 1
1054 Memory available per node: 32000000 Bytes
1055 Static memory used per node: 22456 Bytes
1056 Total memory used per node: 274856 Bytes
1057 Memory required for one pass: 274856 Bytes
1058 Minimum memory required: 81896 Bytes
1059 Batch size: 5
1060 npass rest nbasis nshell nfuncmax
1061 1 0 30 13 5
1062 nocc nvir nfzc nfzv
1063 5 25 0 0
1064
1065 SCF::compute: energy accuracy = 1.0000000e-08
1066
1067 integral intermediate storage = 260598 bytes
1068 integral cache = 31731962 bytes
1069 nuclear repulsion energy = 9.1794144756
1070
1071 Using symmetric orthogonalization.
1072 n(SO): 30
1073 Maximum orthogonalization residual = 4.47138
1074 Minimum orthogonalization residual = 0.0187386
1075 127284 integrals
1076 iter 1 energy = -76.0454324799 delta = 8.82598e-02
1077 127292 integrals
1078 iter 2 energy = -76.0457827083 delta = 1.27710e-03
1079 127291 integrals
1080 iter 3 energy = -76.0457889397 delta = 1.99130e-04
1081 127292 integrals
1082 iter 4 energy = -76.0457893611 delta = 3.51651e-05
1083 127291 integrals
1084 iter 5 energy = -76.0457894093 delta = 1.06016e-05
1085 127290 integrals
1086 iter 6 energy = -76.0457894170 delta = 4.68585e-06
1087 127292 integrals
1088 iter 7 energy = -76.0457894178 delta = 1.78387e-06
1089 127254 integrals
1090 iter 8 energy = -76.0457894178 delta = 2.88054e-07
1091 127292 integrals
1092 iter 9 energy = -76.0457894178 delta = 6.65231e-08
1093 127291 integrals
1094 iter 10 energy = -76.0457894178 delta = 2.02186e-08
1095
1096 HOMO is 5 A = -0.497737
1097 LUMO is 6 A = 0.151329
1098
1099 total scf energy = -76.0457894178
1100
1101 Memory used for integral intermediates: 871938 Bytes
1102 Memory used for integral storage: 15449059 Bytes
1103 Size of global distributed array: 180000 Bytes
1104 Beginning pass 1
1105 Begin loop over shells (erep, 1.+2. q.t.)
1106 working on shell pair ( 0 0), 2.2% complete
1107 working on shell pair ( 3 2), 11.1% complete
1108 working on shell pair ( 5 1), 20.0% complete
1109 working on shell pair ( 6 3), 28.9% complete
1110 working on shell pair ( 7 4), 37.8% complete
1111 working on shell pair ( 8 4), 46.7% complete
1112 working on shell pair ( 9 3), 55.6% complete
1113 working on shell pair ( 10 1), 64.4% complete
1114 working on shell pair ( 10 9), 73.3% complete
1115 working on shell pair ( 11 6), 82.2% complete
1116 working on shell pair ( 12 2), 91.1% complete
1117 working on shell pair ( 12 10), 100.0% complete
1118 End of loop over shells
1119 Begin third q.t.
1120 End of third q.t.
1121 Begin fourth q.t.
1122 End of fourth q.t.
1123 Begin third and fourth q.b.t.
1124 working on shell pair ( 0 0), 2.2% complete
1125 working on shell pair ( 3 2), 11.1% complete
1126 working on shell pair ( 5 1), 20.0% complete
1127 working on shell pair ( 6 3), 28.9% complete
1128 working on shell pair ( 7 4), 37.8% complete
1129 working on shell pair ( 8 4), 46.7% complete
1130 working on shell pair ( 9 3), 55.6% complete
1131 working on shell pair ( 10 1), 64.4% complete
1132 working on shell pair ( 10 9), 73.3% complete
1133 working on shell pair ( 11 6), 82.2% complete
1134 working on shell pair ( 12 2), 91.1% complete
1135 working on shell pair ( 12 10), 100.0% complete
1136 End of third and fourth q.b.t.
1137 Done with pass 1
1138
1139 Largest first order coefficients (unique):
1140 1 -0.04507880 5 A 5 A -> 11 A 11 A (+-+-)
1141 2 -0.03744410 4 A 4 A -> 10 A 10 A (+-+-)
1142 3 -0.03122856 5 A 4 A -> 11 A 10 A (+-+-)
1143 4 -0.02665520 3 A 3 A -> 8 A 8 A (+-+-)
1144 5 -0.02630372 5 A 4 A -> 11 A 10 A (++++)
1145 6 -0.02441062 5 A 3 A -> 11 A 12 A (+-+-)
1146 7 -0.02404828 3 A 3 A -> 12 A 12 A (+-+-)
1147 8 -0.02275974 3 A 3 A -> 9 A 9 A (+-+-)
1148 9 -0.02168578 4 A 4 A -> 8 A 8 A (+-+-)
1149 10 -0.02153179 4 A 3 A -> 10 A 12 A (+-+-)
1150
1151 RHF energy [au]: -76.045789417823
1152 MP2 correlation energy [au]: -0.235840699592
1153 MP2 energy [au]: -76.281630117416
1154
1155 D1(MP2) = 0.00901376
1156 S2 matrix 1-norm = 0.00685325
1157 S2 matrix inf-norm = 0.02414539
1158 S2 diagnostic = 0.00439159
1159
1160 Largest S2 values (unique determinants):
1161 1 0.00459682 4 A -> 6 A
1162 2 0.00419313 5 A -> 27 A
1163 3 0.00417140 3 A -> 12 A
1164 4 0.00406182 3 A -> 7 A
1165 5 0.00394249 4 A -> 28 A
1166 6 0.00390492 3 A -> 18 A
1167 7 -0.00368776 3 A -> 29 A
1168 8 -0.00346593 3 A -> 21 A
1169 9 0.00342152 2 A -> 10 A
1170 10 -0.00320807 4 A -> 20 A
1171
1172 D2(MP1) = 0.11015360
1173
1174 CPHF: iter = 1 rms(P) = 0.0046368205 eps = 0.0000000100
1175 CPHF: iter = 2 rms(P) = 0.0020754356 eps = 0.0000000100
1176 CPHF: iter = 3 rms(P) = 0.0003268823 eps = 0.0000000100
1177 CPHF: iter = 4 rms(P) = 0.0000305008 eps = 0.0000000100
1178 CPHF: iter = 5 rms(P) = 0.0000067024 eps = 0.0000000100
1179 CPHF: iter = 6 rms(P) = 0.0000009916 eps = 0.0000000100
1180 CPHF: iter = 7 rms(P) = 0.0000000700 eps = 0.0000000100
1181 CPHF: iter = 8 rms(P) = 0.0000000076 eps = 0.0000000100
1182
1183 Total MP2 gradient [au]:
1184 1 O 0.0087427895 -0.0000000000 -0.0124986126
1185 2 H 0.0050267493 0.0000000000 0.0093883103
1186 3 H -0.0137695389 0.0000000000 0.0031103023
1187 The external rank is 6
1188
1189 Frequencies (cm-1; negative is imaginary):
1190 A
1191 1 3987.75
1192 2 3839.08
1193 3 1583.82
1194
1195 THERMODYNAMIC ANALYSIS:
1196
1197 Contributions to the nonelectronic enthalpy at 298.15 K:
1198 kJ/mol kcal/mol
1199 E0vib = 56.2882 13.4532
1200 Evib(T) = 0.0091 0.0022
1201 Erot(T) = 3.7185 0.8887
1202 Etrans(T) = 3.7185 0.8887
1203 PV(T) = 2.4790 0.5925
1204 Total nonelectronic enthalpy:
1205 H_nonel(T) = 66.2132 15.8253
1206
1207 Contributions to the entropy at 298.15 K and 1.0 atm:
1208 J/(mol*K) cal/(mol*K)
1209 S_trans(T,P) = 144.8020 34.6085
1210 S_rot(T) = 49.3405 11.7927
1211 S_vib(T) = 0.0345 0.0082
1212 S_el = 0.0000 0.0000
1213 Total entropy:
1214 S_total(T,P) = 194.1769 46.4094
1215
1216 Various data used for thermodynamic analysis:
1217
1218 Nonlinear molecule
1219 Principal moments of inertia (amu*angstrom^2): 0.54952, 1.23885, 1.78837
1220 Point group: c1
1221 Order of point group: 1
1222 Rotational symmetry number: 1
1223 Rotational temperatures (K): 44.1373, 19.5780, 13.5622
1224 Electronic degeneracy: 1
1225
1226 MBPT2:
1227 Function Parameters:
1228 value_accuracy = 4.049466e-07 (1.000000e-06)
1229 gradient_accuracy = 0.000000e+00 (1.000000e-06)
1230 hessian_accuracy = 0.000000e+00 (1.000000e-04) (computed)
1231
1232 Molecular Coordinates:
1233 IntMolecularCoor Parameters:
1234 update_bmat = no
1235 scale_bonds = 1
1236 scale_bends = 1
1237 scale_tors = 1
1238 scale_outs = 1
1239 symmetry_tolerance = 1.000000e-05
1240 simple_tolerance = 1.000000e-03
1241 coordinate_tolerance = 1.000000e-07
1242 have_fixed_values = 0
1243 max_update_steps = 100
1244 max_update_disp = 0.500000
1245 have_fixed_values = 0
1246
1247 Molecular formula: H2O
1248 molecule<Molecule>: (
1249 symmetry = c1
1250 unit = "angstrom"
1251 { n atoms geometry }={
1252 1 O [ 0.0000000000 0.0000000000 0.3693729440]
1253 2 H [ 0.7839758990 0.0000000000 -0.1846864720]
1254 3 H [ -0.7839758990 0.0000000000 -0.1846864720]
1255 }
1256 )
1257 Atomic Masses:
1258 15.99491 1.00783 1.00783
1259
1260 Bonds:
1261 STRE s1 0.96000 1 2 O-H
1262 STRE s2 0.96000 1 3 O-H
1263 Bends:
1264 BEND b1 109.50000 2 1 3 H-O-H
1265
1266 SymmMolecularCoor Parameters:
1267 change_coordinates = no
1268 transform_hessian = yes
1269 max_kappa2 = 10.000000
1270
1271 GaussianBasisSet:
1272 nbasis = 30
1273 nshell = 13
1274 nprim = 24
1275 name = "6-311G**"
1276 Reference Wavefunction:
1277 Function Parameters:
1278 value_accuracy = 4.049466e-09 (1.000000e-08)
1279 gradient_accuracy = 0.000000e+00 (1.000000e-06)
1280 hessian_accuracy = 0.000000e+00 (1.000000e-04)
1281
1282 Molecule:
1283 Molecular formula: H2O
1284 molecule<Molecule>: (
1285 symmetry = c1
1286 unit = "angstrom"
1287 { n atoms geometry }={
1288 1 O [ 0.0000000000 0.0000000000 0.3693729440]
1289 2 H [ 0.7839758990 0.0000000000 -0.1846864720]
1290 3 H [ -0.7839758990 0.0000000000 -0.1846864720]
1291 }
1292 )
1293 Atomic Masses:
1294 15.99491 1.00783 1.00783
1295
1296 GaussianBasisSet:
1297 nbasis = 30
1298 nshell = 13
1299 nprim = 24
1300 name = "6-311G**"
1301 SCF Parameters:
1302 maxiter = 40
1303 density_reset_frequency = 10
1304 level_shift = 0.000000
1305
1306 CLSCF Parameters:
1307 charge = 0
1308 ndocc = 5
1309 docc = [ 5 ]
1310
1311
1312 The following keywords in "h2ofrq_mp2006311gssc1frq.in" were ignored:
1313 mpqc:mole:reference:guess_wavefunction:multiplicity
1314 mpqc:mole:reference:multiplicity
1315
1316 CPU Wall
1317mpqc: 9.33 10.13
1318 calc: 0.53 0.57
1319 mp2-mem: 0.53 0.57
1320 mp2 passes: 0.20 0.19
1321 3. q.t.: 0.01 0.01
1322 4. q.t.: 0.00 0.00
1323 compute ecorr: 0.01 0.00
1324 divide (ia|jb)'s: 0.00 0.00
1325 erep+1.qt+2.qt: 0.18 0.18
1326 vector: 0.31 0.35
1327 density: 0.00 0.00
1328 evals: 0.02 0.02
1329 extrap: 0.02 0.02
1330 fock: 0.22 0.24
1331 accum: 0.00 0.00
1332 ao_gmat: 0.21 0.23
1333 start thread: 0.21 0.21
1334 stop thread: 0.00 0.03
1335 init pmax: 0.00 0.00
1336 local data: 0.01 0.00
1337 setup: 0.00 0.00
1338 sum: 0.00 0.00
1339 symm: 0.00 0.00
1340 vector: 0.02 0.02
1341 density: 0.00 0.00
1342 evals: 0.00 0.00
1343 extrap: 0.00 0.00
1344 fock: 0.01 0.01
1345 accum: 0.00 0.00
1346 ao_gmat: 0.01 0.01
1347 start thread: 0.01 0.00
1348 stop thread: 0.00 0.00
1349 init pmax: 0.00 0.00
1350 local data: 0.00 0.00
1351 setup: 0.00 0.00
1352 sum: 0.00 0.00
1353 symm: 0.00 0.00
1354 hessian: 8.63 9.37
1355 mp2-mem: 8.58 9.34
1356 Laj: 0.55 0.66
1357 make_gmat for Laj: 0.49 0.60
1358 gmat: 0.49 0.60
1359 Pab and Wab: 0.00 0.00
1360 Pkj and Wkj: 0.16 0.18
1361 make_gmat for Wkj: 0.08 0.10
1362 gmat: 0.08 0.10
1363 cphf: 0.80 0.87
1364 gmat: 0.73 0.80
1365 hcore contrib.: 0.14 0.14
1366 mp2 passes: 3.19 3.29
1367 1. q.b.t.: 0.04 0.04
1368 2. q.b.t.: 0.03 0.03
1369 3. q.t.: 0.04 0.04
1370 3.qbt+4.qbt+non-sep contrib.: 1.64 1.70
1371 4. q.t.: 0.03 0.03
1372 Pab and Wab: 0.11 0.11
1373 Pkj and Wkj: 0.02 0.03
1374 Waj and Laj: 0.03 0.02
1375 compute ecorr: 0.02 0.01
1376 divide (ia|jb)'s: 0.01 0.01
1377 erep+1.qt+2.qt: 1.22 1.26
1378 overlap contrib.: 0.03 0.04
1379 sep 2PDM contrib.: 1.05 1.37
1380 vector: 1.75 1.88
1381 density: 0.01 0.03
1382 evals: 0.11 0.11
1383 extrap: 0.13 0.11
1384 fock: 1.31 1.40
1385 accum: 0.00 0.00
1386 ao_gmat: 1.22 1.34
1387 start thread: 1.20 1.19
1388 stop thread: 0.01 0.15
1389 init pmax: 0.00 0.00
1390 local data: 0.04 0.02
1391 setup: 0.00 0.00
1392 sum: 0.00 0.00
1393 symm: 0.03 0.02
1394 input: 0.15 0.17
1395
1396 End Time: Sat Apr 6 13:34:37 2002
1397
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