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******************************************************************************
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tstart called on diadem.giga.net
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Wed Jan 19 21:37:10 2005
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PSI3 started on augustus.chemistry.gatech.edu at Wed Mar 12 18:33:49 2008
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-----------------------------------------------------------------------
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PSI3: An Open-Source Ab Initio Electronic Structure Package
8
T. D. Crawford, C. D. Sherrill, E. F. Valeev, J. T. Fermann, R. A. King,
9
M. L. Leininger, S. T. Brown, C. L. Janssen, E. T. Seidl, J. P. Kenny,
10
and W. D. Allen, J. Comput. Chem. 28, 1610-1616 (2007)
11
-----------------------------------------------------------------------
13
PSI3 will perform a ROHF CC3 energy computation.
15
The following programs will be executed:
25
******************************************************************************
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Wed Mar 12 18:33:49 2008
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LABEL = CC3 H2O+ Test
98
121
-Unique atoms in the canonical coordinate system (a.u.):
100
123
------------ ----------------- ----------------- -----------------
101
OXYGEN 0.000000000000 0.000000000000 0.117499201605
102
HYDROGEN 0.000000000000 1.515263000000 -0.932398798395
124
OXYGEN 0.000000000000 0.000000000000 0.117499201619
125
HYDROGEN 0.000000000000 1.515263000000 -0.932398798381
105
128
-Geometry in the canonical coordinate system (a.u.):
107
130
------------ ----------------- ----------------- -----------------
108
OXYGEN 0.000000000000 0.000000000000 0.117499201605
109
HYDROGEN 0.000000000000 -1.515263000000 -0.932398798395
110
HYDROGEN 0.000000000000 1.515263000000 -0.932398798395
131
OXYGEN 0.000000000000 0.000000000000 0.117499201619
132
HYDROGEN 0.000000000000 -1.515263000000 -0.932398798381
133
HYDROGEN 0.000000000000 1.515263000000 -0.932398798381
113
136
-Geometry in the canonical coordinate system (Angstrom):
115
138
------------ ----------------- ----------------- -----------------
116
OXYGEN 0.000000000000 0.000000000000 0.062177904265
117
HYDROGEN 0.000000000000 -0.801842705851 -0.493404231105
118
HYDROGEN 0.000000000000 0.801842705851 -0.493404231105
139
OXYGEN 0.000000000000 0.000000000000 0.062177904272
140
HYDROGEN 0.000000000000 -0.801842705851 -0.493404231098
141
HYDROGEN 0.000000000000 0.801842705851 -0.493404231098
121
144
-Geometry in the reference coordinate system (a.u.):
123
146
------------ ----------------- ----------------- -----------------
124
OXYGEN 0.000000000000 0.000000000000 0.117499201605
125
HYDROGEN 0.000000000000 -1.515263000000 -0.932398798395
126
HYDROGEN 0.000000000000 1.515263000000 -0.932398798395
147
OXYGEN 0.000000000000 0.000000000000 0.117499201619
148
HYDROGEN 0.000000000000 -1.515263000000 -0.932398798381
149
HYDROGEN 0.000000000000 1.515263000000 -0.932398798381
129
152
--------------------------------------------------------------------------
249
274
iter total energy delta E delta P diiser
250
275
1 -70.6855432533 7.969490e+01 0.000000e+00 0.000000e+00
251
2 -75.5573087933 4.871766e+00 1.640546e-01 7.839336e-01
252
3 -75.6134490342 5.614024e-02 7.333203e-03 1.091110e-01
253
4 -75.6250848715 1.163584e-02 2.257378e-03 4.590741e-02
254
5 -75.6287805894 3.695718e-03 1.524502e-03 2.460954e-02
255
6 -75.6293853220 6.047326e-04 6.412547e-04 8.890073e-03
256
7 -75.6294734367 8.811465e-05 2.277292e-04 4.382999e-03
257
8 -75.6294889189 1.548218e-05 8.714425e-05 2.321193e-03
258
9 -75.6294925166 3.597749e-06 4.069356e-05 1.218356e-03
259
10 -75.6294933585 8.418509e-07 1.953910e-05 6.054710e-04
260
11 -75.6294935509 1.923717e-07 9.392815e-06 2.917503e-04
261
12 -75.6294935956 4.470279e-08 4.505339e-06 1.398570e-04
262
13 -75.6294936060 1.042434e-08 2.168793e-06 6.587644e-05
263
14 -75.6294936085 2.532929e-09 1.056126e-06 3.071238e-05
264
15 -75.6294936092 6.602647e-10 5.276666e-07 1.417651e-05
265
16 -75.6294936094 1.852953e-10 2.722886e-07 7.572295e-06
266
17 -75.6294936094 5.506706e-11 1.446153e-07 4.424497e-06
267
18 -75.6294936094 1.682565e-11 7.774055e-08 2.561473e-06
268
19 -75.6294936094 5.144329e-12 4.180001e-08 1.464717e-06
269
20 -75.6294936094 1.577405e-12 2.259024e-08 8.274590e-07
270
21 -75.6294936094 4.973799e-13 1.240376e-08 4.618863e-07
271
22 -75.6294936094 1.563194e-13 6.933066e-09 2.544346e-07
272
23 -75.6294936094 1.421085e-14 3.885450e-09 1.380569e-07
273
24 -75.6294936094 4.263256e-14 2.147762e-09 7.382323e-08
274
25 -75.6294936094 1.421085e-14 1.166798e-09 3.906319e-08
275
26 -75.6294936094 -2.842171e-14 6.252478e-10 2.057990e-08
276
27 -75.6294936094 1.421085e-14 3.332341e-10 1.086000e-08
277
28 -75.6294936094 0.000000e+00 1.782726e-10 5.755640e-09
278
29 -75.6294936094 -1.421085e-14 9.583406e-11 3.056998e-09
276
2 -75.5573087933 4.871766e+00 1.689300e-01 7.839336e-01
277
3 -75.6134490342 5.614024e-02 7.808585e-03 1.091110e-01
278
4 -75.6250848715 1.163584e-02 2.449967e-03 4.590741e-02
279
5 -75.6287805894 3.695718e-03 1.653498e-03 2.460954e-02
280
6 -75.6293853220 6.047326e-04 7.053247e-04 8.890073e-03
281
7 -75.6294734367 8.811465e-05 2.627815e-04 4.382999e-03
282
8 -75.6294889189 1.548218e-05 1.081433e-04 2.321193e-03
283
9 -75.6294925166 3.597749e-06 5.321070e-05 1.218356e-03
284
10 -75.6294933585 8.418508e-07 2.620563e-05 6.054710e-04
285
11 -75.6294935509 1.923718e-07 1.275236e-05 2.917503e-04
286
12 -75.6294935956 4.470274e-08 6.210916e-06 1.398570e-04
287
13 -75.6294936060 1.042429e-08 3.036059e-06 6.587644e-05
288
14 -75.6294936085 2.532900e-09 1.504038e-06 3.071238e-05
289
15 -75.6294936092 6.602789e-10 7.598406e-07 1.417651e-05
290
16 -75.6294936094 1.853380e-10 3.902335e-07 7.572295e-06
291
17 -75.6294936094 5.505285e-11 2.024272e-07 4.424497e-06
292
18 -75.6294936094 1.681144e-11 1.052642e-07 2.561473e-06
293
19 -75.6294936094 5.172751e-12 5.483719e-08 1.464717e-06
294
20 -75.6294936094 1.591616e-12 2.891597e-08 8.274590e-07
295
21 -75.6294936094 4.405365e-13 1.561939e-08 4.618863e-07
296
22 -75.6294936094 1.705303e-13 8.643315e-09 2.544346e-07
297
23 -75.6294936094 8.526513e-14 4.816267e-09 1.380569e-07
298
24 -75.6294936094 -2.842171e-14 2.656793e-09 7.382323e-08
299
25 -75.6294936094 -2.842171e-14 1.444927e-09 3.906319e-08
300
26 -75.6294936094 4.263256e-14 7.772963e-10 2.057990e-08
301
27 -75.6294936094 -1.421085e-14 4.163622e-10 1.086000e-08
302
28 -75.6294936094 2.842171e-14 2.234153e-10 5.755639e-09
303
29 -75.6294936094 -1.421085e-14 1.199483e-10 3.056998e-09
304
30 -75.6294936094 -1.421085e-14 6.389092e-11 1.620614e-09
280
306
ci_typ is CC3 so mo vector will be rotated
301
SCF total energy = -75.629493609436
302
kinetic energy = 75.599785094050
303
nuc. attr. energy = -193.403852889953
304
elec. rep. energy = 42.174574186466
305
potential energy = -151.229278703486
306
virial theorem = 1.999607183468
327
* SCF total energy = -75.629493609436
328
kinetic energy = 75.599785093724
329
nuc. attr. energy = -193.403852888512
330
elec. rep. energy = 42.174574185351
331
potential energy = -151.229278703160
332
virial theorem = 1.999607183464
307
333
wavefunction norm = 1.000000000000
308
334
******************************************************************************
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user time = 0.01 seconds = 0.00 minutes
313
339
system time = 0.00 seconds = 0.00 minutes
314
340
total time = 0 seconds = 0.00 minutes
315
341
******************************************************************************
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Wed Mar 12 18:33:49 2008
320
346
**************************************************
321
* TRANSQT: Program to transform integrals from *
347
* TRANSQT2: Program to transform integrals from *
322
348
* the SO basis to the MO basis. *
324
350
* Daniel, David, & Justin *
326
351
**************************************************
329
355
-----------------
331
Reference orbitals = ROHF changed to UHF for Semicanonical Orbitals
335
Delete Restricted Docc = No
337
Memory (Mbytes) = 256.0
350
Frozen Core OEI file = 35
352
Delete TEI source file = Yes
353
Add TPDM Ref Part = No
354
Do Bare OEI tranform = Yes
355
Do FZC OEI tranform = Yes
360
Print Sorted TE Ints = No
361
Print Sorted OE Ints = No
363
Check C Orthonormality = No
366
Semicanonical orbitals = Yes
369
Chkpt File Parameters:
375
Label # SOs # MOs # FZDC # DOCC # SOCC # VIRT # FZVR
376
----- ----- ----- ------ ------ ------ ------ ------
382
Nuclear Repulsion Energy = 9.0093542297
383
Total SCF Energy = -75.6294936094
385
Reading one-electron integrals...done.
387
Pre-sorting two-electron integrals...
390
Frozen core energy = 0.000000000000000
392
Beginning AA/AB two-electron transform...
393
Sorting AA/AB half-transformed integrals...
394
Finished AA/AB half-transformation...
396
AA Transformation finished.
397
Two-electron AA integrals written to file81.
399
AB Transformation finished.
400
Two-electron AB integrals written to file83.
402
Beginning BB two-electron transform...
403
Sorting BB half-transformed integrals...
404
Finished BB half-transformation...
406
BB Transformation finished.
407
Two-electron BB integrals written to file82.
409
Transforming one-electron integrals...
410
One-electron A integrals written to file 35.
411
One-electron B integrals written to file 35.
412
Alpha frozen-core operator written to file 35.
413
Beta frozen-core operator written to file 35.
414
******************************************************************************
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Wed Jan 19 21:37:12 2005
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user time = 0.28 seconds = 0.00 minutes
419
system time = 1.67 seconds = 0.03 minutes
420
total time = 2 seconds = 0.03 minutes
421
******************************************************************************
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Wed Jan 19 21:37:12 2005
360
Reference wfn = ROHF (using UHF for semicanonical orbitals)
362
Delete TEI File = Yes
363
Memory (Mbytes) = 256.0
371
Number of active MOs = 24
373
Label # SOs # FZDC # DOCC # SOCC # VIRT # FZVR
374
----- ----- ------ ------ ------ ------ ------
380
Nuclear Rep. energy (chkpt) = 9.00935422966266
381
SCF energy (chkpt) = -75.62949360943593
383
Presorting SO-basis two-electron integrals.
384
Sorting File: SO Ints (pq,rs) nbuckets = 1
385
Frozen-core energy = 0.000000000000000
386
Starting AA/AB first half-transformation.
387
Sorting AA/AB half-transformed integrals.
388
Starting AA second half-transformation.
389
Starting AB second half-transformation.
390
Starting BB first half-transformation.
391
Sorting BB half-transformed integrals.
392
Starting BB second half-transformation.
393
Two-electron integral transformation complete.
394
******************************************************************************
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user time = 0.04 seconds = 0.00 minutes
399
system time = 0.02 seconds = 0.00 minutes
400
total time = 1 seconds = 0.02 minutes
401
******************************************************************************
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406
**************************
459
Nuclear Rep. energy (chkpt) = 9.00935422966267
460
SCF energy (chkpt) = -75.62949360943588
462
Size of <Ab|Cd> integrals: 0.013 (MW) / 0.108 (MB)
463
No. of <Vv|Vv> allowed in memory: 2378
464
Size of <Ia|Bc> integrals: 0.004 (MW) / 0.032 (MB)
465
No. of <Ov|Vv> allowed in memory: 8113
466
Size of TIjAb amplitudes: 0.001 (MW) / 0.009 (MB)
467
A cachelevel of 4 is suggested.
469
One-electron energy = -117.80406779590236
470
Two-electron (AA) energy = 7.76193222353216
471
Two-electron (BB) energy = 4.71585901815625
472
Two-electron (AB) energy = 20.68742871511535
473
Two-electron energy = 33.16521995680376
439
Nuclear Rep. energy (chkpt) = 9.00935422966266
440
SCF energy (chkpt) = -75.62949360943593
442
Size of irrep 0 of <AB|CD> integrals: 0.002 (MW) / 0.018 (MB)
443
Size of irrep 1 of <AB|CD> integrals: 0.001 (MW) / 0.009 (MB)
444
Size of irrep 2 of <AB|CD> integrals: 0.001 (MW) / 0.010 (MB)
445
Size of irrep 3 of <AB|CD> integrals: 0.003 (MW) / 0.023 (MB)
446
Total: 0.008 (MW) / 0.061 (MB)
448
Size of irrep 0 of <ab|cd> integrals: 0.003 (MW) / 0.020 (MB)
449
Size of irrep 1 of <ab|cd> integrals: 0.002 (MW) / 0.013 (MB)
450
Size of irrep 2 of <ab|cd> integrals: 0.002 (MW) / 0.015 (MB)
451
Size of irrep 3 of <ab|cd> integrals: 0.003 (MW) / 0.025 (MB)
452
Total: 0.009 (MW) / 0.073 (MB)
454
Size of irrep 0 of <Ab|Cd> integrals: 0.013 (MW) / 0.108 (MB)
455
Size of irrep 1 of <Ab|Cd> integrals: 0.005 (MW) / 0.044 (MB)
456
Size of irrep 2 of <Ab|Cd> integrals: 0.006 (MW) / 0.051 (MB)
457
Size of irrep 3 of <Ab|Cd> integrals: 0.012 (MW) / 0.097 (MB)
458
Total: 0.037 (MW) / 0.299 (MB)
460
Size of irrep 0 of <IA|BC> integrals: 0.004 (MW) / 0.030 (MB)
461
Size of irrep 1 of <IA|BC> integrals: 0.001 (MW) / 0.008 (MB)
462
Size of irrep 2 of <IA|BC> integrals: 0.001 (MW) / 0.011 (MB)
463
Size of irrep 3 of <IA|BC> integrals: 0.003 (MW) / 0.024 (MB)
464
Total: 0.009 (MW) / 0.073 (MB)
466
Size of irrep 0 of <ia|bc> integrals: 0.004 (MW) / 0.029 (MB)
467
Size of irrep 1 of <ia|bc> integrals: 0.001 (MW) / 0.006 (MB)
468
Size of irrep 2 of <ia|bc> integrals: 0.001 (MW) / 0.010 (MB)
469
Size of irrep 3 of <ia|bc> integrals: 0.003 (MW) / 0.023 (MB)
470
Total: 0.009 (MW) / 0.068 (MB)
472
Size of irrep 0 of <Ia|Bc> integrals: 0.004 (MW) / 0.032 (MB)
473
Size of irrep 1 of <Ia|Bc> integrals: 0.001 (MW) / 0.009 (MB)
474
Size of irrep 2 of <Ia|Bc> integrals: 0.002 (MW) / 0.014 (MB)
475
Size of irrep 3 of <Ia|Bc> integrals: 0.003 (MW) / 0.025 (MB)
476
Total: 0.010 (MW) / 0.080 (MB)
478
Size of irrep 0 of <iA|bC> integrals: 0.003 (MW) / 0.028 (MB)
479
Size of irrep 1 of <iA|bC> integrals: 0.001 (MW) / 0.005 (MB)
480
Size of irrep 2 of <iA|bC> integrals: 0.001 (MW) / 0.007 (MB)
481
Size of irrep 3 of <iA|bC> integrals: 0.003 (MW) / 0.023 (MB)
482
Total: 0.008 (MW) / 0.063 (MB)
484
Size of irrep 0 of tIjAb amplitudes: 0.001 (MW) / 0.009 (MB)
485
Size of irrep 1 of tIjAb amplitudes: 0.000 (MW) / 0.001 (MB)
486
Size of irrep 2 of tIjAb amplitudes: 0.000 (MW) / 0.002 (MB)
487
Size of irrep 3 of tIjAb amplitudes: 0.001 (MW) / 0.005 (MB)
488
Total: 0.002 (MW) / 0.017 (MB)
491
Sorting File: A <IJ|KL> nbuckets = 1
492
Sorting File: B <AB|CD> nbuckets = 1
493
Sorting File: C <IA|JB> nbuckets = 1
494
Sorting File: D <IJ|AB> nbuckets = 1
495
Sorting File: E <AI|JK> nbuckets = 1
496
Sorting File: F <IA|BC> nbuckets = 1
497
Sorting File: F <AI|BC> nbuckets = 1
498
Sorting File: A <ij|kl> nbuckets = 1
499
Sorting File: B <ab|cd> nbuckets = 1
500
Sorting File: C <ia|jb> nbuckets = 1
501
Sorting File: D <ij|ab> nbuckets = 1
502
Sorting File: E <ai|jk> nbuckets = 1
503
Sorting File: F <ia|bc> nbuckets = 1
504
Sorting File: F <ai|bc> nbuckets = 1
505
Sorting File: A <Ij|Kl> nbuckets = 1
506
Sorting File: B <Ab|Cd> nbuckets = 1
507
Sorting File: C <Ia|Jb> nbuckets = 1
508
Sorting File: C <Ai|Bj> nbuckets = 1
509
Sorting File: D <Ij|Ab> nbuckets = 1
510
Sorting File: E <Ai|Jk> nbuckets = 1
511
Sorting File: E <Ij|Ka> nbuckets = 1
512
Sorting File: F <Ia|Bc> nbuckets = 1
513
Sorting File: F <aI|bC> nbuckets = 1
514
Sorting File: F <Ab|Ci> nbuckets = 1
515
Sorting File: F <Ai|Bc> nbuckets = 1
516
One-electron energy = -117.80406779478736
517
Two-electron (AA) energy = 7.76193222341281
518
Two-electron (BB) energy = 4.71585901781984
519
Two-electron (AB) energy = 20.68742871445601
520
Two-electron energy = 33.16521995568866
474
521
Frozen-core energy (transqt) = 0.00000000000000
475
Reference energy = -75.62949360943593
522
Reference energy = -75.62949360943604
476
523
******************************************************************************
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user time = 0.04 seconds = 0.00 minutes
481
system time = 0.16 seconds = 0.00 minutes
527
user time = 0.06 seconds = 0.00 minutes
528
system time = 0.04 seconds = 0.00 minutes
482
529
total time = 0 seconds = 0.00 minutes
483
530
******************************************************************************
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Wed Mar 12 18:33:50 2008
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534
**************************
503
550
Convergence = 1.0e-07
511
559
# Amps to Print = 10
512
560
Print MP2 Amps? = No
513
561
Analyze T2 Amps = No
514
562
Print Pair Ener = No
516
566
Solving CC Amplitude Equations
517
567
------------------------------
518
568
Iter Energy RMS T1Diag D1Diag New D1Diag
519
569
---- --------------------- --------- ---------- ---------- ----------
520
0 -0.158345612165707 0.000e+00 0.010774 0.000000 0.000000
521
1 -0.172291272691752 3.127e-02 0.013505 0.000000 0.000000
522
2 -0.176636580206176 1.175e-02 0.015165 0.000000 0.000000
523
3 -0.176951485411696 3.789e-03 0.015672 0.000000 0.000000
524
4 -0.176958855215196 1.474e-03 0.015703 0.000000 0.000000
525
5 -0.176983135131872 6.103e-04 0.015673 0.000000 0.000000
526
6 -0.176988546283845 1.910e-04 0.015644 0.000000 0.000000
527
7 -0.176988794124997 6.286e-05 0.015637 0.000000 0.000000
528
8 -0.176988955769507 1.924e-05 0.015638 0.000000 0.000000
529
9 -0.176988915155332 6.531e-06 0.015638 0.000000 0.000000
530
10 -0.176988898133701 1.877e-06 0.015639 0.000000 0.000000
531
11 -0.176988887606603 4.886e-07 0.015639 0.000000 0.000000
532
12 -0.176988882956812 1.205e-07 0.015639 0.000000 0.000000
533
13 -0.176988882303413 2.460e-08 0.015639 0.000000 0.000000
570
0 -0.158345612174095 0.000e+00 0.010774 0.000000 0.000000
571
1 -0.172291272695570 3.127e-02 0.013505 0.000000 0.000000
572
2 -0.176636580204965 1.175e-02 0.015165 0.000000 0.000000
573
3 -0.176951485411171 3.789e-03 0.015672 0.000000 0.000000
574
4 -0.176958855215216 1.474e-03 0.015703 0.000000 0.000000
575
5 -0.176983135131840 6.103e-04 0.015673 0.000000 0.000000
576
6 -0.176988546283788 1.910e-04 0.015644 0.000000 0.000000
577
7 -0.176988794124922 6.286e-05 0.015637 0.000000 0.000000
578
8 -0.176988955769434 1.924e-05 0.015638 0.000000 0.000000
579
9 -0.176988915155259 6.531e-06 0.015638 0.000000 0.000000
580
10 -0.176988898133629 1.877e-06 0.015639 0.000000 0.000000
581
11 -0.176988887606531 4.886e-07 0.015639 0.000000 0.000000
582
12 -0.176988882956740 1.205e-07 0.015639 0.000000 0.000000
583
13 -0.176988882303341 2.460e-08 0.015639 0.000000 0.000000
535
585
Iterations converged.
538
588
Largest TIA Amplitudes:
539
589
1 5 -0.0135680855
540
590
1 1 -0.0131183783
542
592
1 7 -0.0070825335
543
593
1 6 -0.0066421152
544
594
4 17 0.0063780560
546
596
1 3 -0.0054550975
547
597
2 2 -0.0052990919
550
600
Largest Tia Amplitudes:
551
601
3 14 -0.0173637124
553
603
1 1 -0.0132970924
562
612
Largest TIJAB Amplitudes:
563
613
3 2 10 2 -0.0222472489
564
614
4 3 13 10 -0.0181179019
565
615
4 2 13 2 -0.0175061916
566
4 3 15 10 -0.0171799922
567
4 2 14 2 -0.0136807179
568
4 2 15 2 -0.0120627817
569
4 3 8 1 -0.0115301777
570
3 2 12 6 -0.0106006718
616
4 3 15 10 0.0171799922
617
4 2 14 2 0.0136807179
618
4 2 15 2 0.0120627817
620
3 2 12 6 0.0106006718
571
621
3 2 10 1 0.0104192104
572
622
3 1 10 0 0.0104115857
574
624
Largest Tijab Amplitudes:
575
3 2 14 2 0.0174658349
625
3 2 14 2 -0.0174658349
576
626
3 2 15 2 -0.0141153531
577
627
3 2 16 2 -0.0113619518
578
628
3 1 10 8 0.0099804339
579
3 2 15 3 0.0098996666
580
2 1 12 10 -0.0090307888
629
3 2 15 3 -0.0098996666
630
2 1 12 10 0.0090307888
581
631
2 1 13 10 0.0089531596
582
3 2 16 1 -0.0088992652
583
3 2 18 2 -0.0081487811
632
3 2 16 1 0.0088992652
633
3 2 18 2 0.0081487811
634
2 1 2 0 -0.0077284671
586
636
Largest TIjAb Amplitudes:
587
2 2 2 2 -0.0364806243
588
638
4 3 13 14 0.0304047262
589
4 3 14 15 -0.0301011282
590
3 2 10 2 -0.0292529020
639
4 3 14 15 -0.0301011281
640
3 2 10 2 0.0292529020
591
641
4 3 1 1 0.0249644517
592
3 1 1 10 -0.0248290198
593
4 3 13 15 -0.0233602448
642
3 1 1 10 0.0248290198
643
4 3 13 15 0.0233602448
594
644
3 3 10 14 0.0227669683
595
3 1 0 10 0.0227132481
596
4 3 14 14 0.0224664292
645
3 1 0 10 -0.0227132482
646
4 3 14 14 -0.0224664292
598
SCF energy (chkpt) = -75.629493609435883
599
Reference energy (file100) = -75.629493609435926
600
MP2 correlation energy = -0.158345612165707
601
Total MP2 energy = -75.787839221601629
602
CC3 correlation energy = -0.176988882303413
603
Total CC3 energy = -75.806482491739345
648
SCF energy (chkpt) = -75.629493609435926
649
Reference energy (file100) = -75.629493609436039
650
MP2 correlation energy = -0.158296422051401
651
* MP2 total energy = -75.787790031487447
652
CC3 correlation energy = -0.176988882303341
653
* CC3 total energy = -75.806482491739388
605
655
******************************************************************************
606
tstop called on diadem.giga.net
607
Wed Jan 19 21:37:35 2005
609
user time = 14.43 seconds = 0.24 minutes
610
system time = 8.65 seconds = 0.14 minutes
611
total time = 23 seconds = 0.38 minutes
656
tstop called on augustus.chemistry.gatech.edu
657
Wed Mar 12 18:33:58 2008
659
user time = 5.97 seconds = 0.10 minutes
660
system time = 1.98 seconds = 0.03 minutes
661
total time = 8 seconds = 0.13 minutes
663
--------------------------
664
PSI3 Computation Completed
665
--------------------------
667
PSI3 stopped on augustus.chemistry.gatech.edu at Wed Mar 12 18:33:58 2008
669
Total PSI3 wall time 9 seconds = 0.15 minutes
670
******************************************************************************
b'\\ No newline at end of file'