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******************************************************************************
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Wed Mar 9 11:38:11 2005
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PSI3 started on augustus.chemistry.gatech.edu at Wed Mar 12 18:34:03 2008
4
-----------------------------------------------------------------------
5
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 RHF CC2 response property computation.
15
The following programs will be executed:
29
******************************************************************************
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Wed Mar 12 18:34:03 2008
10
37
LABEL = cc-pVDZ/CC2 HOF static polarizability
124
158
-Unique atoms in the canonical coordinate system (a.u.):
126
160
------------ ----------------- ----------------- -----------------
127
OXYGEN 0.947809456753 -0.132934425166 -0.000000000000
128
HYDROGEN 1.513924045650 1.610489987682 0.000000000000
129
FLUORINE -0.878279174994 0.026485523654 0.000000000000
161
OXYGEN -0.947809457408 -0.132934425181 0.000000000000
162
HYDROGEN -1.513924046286 1.610489987673 0.000000000000
163
FLUORINE 0.878279174340 0.026485523618 0.000000000000
132
166
-Geometry in the canonical coordinate system (a.u.):
134
168
------------ ----------------- ----------------- -----------------
135
OXYGEN 0.947809456753 -0.132934425166 -0.000000000000
136
HYDROGEN 1.513924045650 1.610489987682 0.000000000000
137
FLUORINE -0.878279174994 0.026485523654 0.000000000000
169
OXYGEN -0.947809457408 -0.132934425181 0.000000000000
170
HYDROGEN -1.513924046286 1.610489987673 0.000000000000
171
FLUORINE 0.878279174340 0.026485523618 0.000000000000
140
174
-Geometry in the canonical coordinate system (Angstrom):
142
176
------------ ----------------- ----------------- -----------------
143
OXYGEN 0.501559200901 -0.070345873407 -0.000000000000
144
HYDROGEN 0.801134161672 0.852234661224 0.000000000000
145
FLUORINE -0.464765357677 0.014015536545 0.000000000000
177
OXYGEN -0.501559201248 -0.070345873415 0.000000000000
178
HYDROGEN -0.801134162008 0.852234661219 0.000000000000
179
FLUORINE 0.464765357331 0.014015536527 0.000000000000
148
182
-Geometry in the reference coordinate system (a.u.):
150
184
------------ ----------------- ----------------- -----------------
151
OXYGEN 0.947809456753 -0.132934425166 -0.000000000000
152
HYDROGEN 1.513924045650 1.610489987682 0.000000000000
153
FLUORINE -0.878279174994 0.026485523654 0.000000000000
185
OXYGEN -0.947809457408 -0.132934425181 0.000000000000
186
HYDROGEN -1.513924046286 1.610489987673 0.000000000000
187
FLUORINE 0.878279174340 0.026485523618 0.000000000000
156
190
--------------------------------------------------------------------------
172
206
******************************************************************************
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Wed Mar 9 11:38:12 2005
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user time = 0.04 seconds = 0.00 minutes
177
system time = 0.00 seconds = 0.00 minutes
210
user time = 0.03 seconds = 0.00 minutes
211
system time = 0.01 seconds = 0.00 minutes
178
212
total time = 1 seconds = 0.02 minutes
179
213
******************************************************************************
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217
--------------------------------------------
184
218
CINTS: An integrals program written in C
207
241
Wrote 78700 two-electron integrals to IWL file 33
209
243
******************************************************************************
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user time = 0.65 seconds = 0.01 minutes
247
user time = 0.35 seconds = 0.01 minutes
214
248
system time = 0.01 seconds = 0.00 minutes
215
total time = 1 seconds = 0.02 minutes
249
total time = 0 seconds = 0.00 minutes
216
250
******************************************************************************
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255
------------------------------------------
271
307
6 -174.4183478159 7.478384e-04 4.014430e-04 8.046129e-03
272
308
7 -174.4184225818 7.476587e-05 1.053924e-04 3.540408e-03
273
309
8 -174.4184323371 9.755381e-06 3.940217e-05 1.372626e-03
274
9 -174.4184329483 6.111993e-07 1.217883e-05 2.309366e-04
275
10 -174.4184329961 4.771692e-08 3.288085e-06 7.756808e-05
276
11 -174.4184330015 5.459128e-09 1.373328e-06 2.554358e-05
277
12 -174.4184330016 9.299583e-11 1.863302e-07 2.766448e-06
278
13 -174.4184330016 2.017941e-12 3.045374e-08 5.715808e-07
279
14 -174.4184330016 5.684342e-14 7.274995e-09 1.290897e-07
280
15 -174.4184330016 2.557954e-13 1.082209e-09 2.486282e-08
281
16 -174.4184330016 -1.136868e-13 4.325500e-10 7.995740e-09
282
17 -174.4184330016 2.842171e-14 6.643813e-11 1.232199e-09
310
9 -174.4184329483 6.111990e-07 1.217883e-05 2.309366e-04
311
10 -174.4184329961 4.771681e-08 3.288085e-06 7.756808e-05
312
11 -174.4184330015 5.459071e-09 1.373328e-06 2.554358e-05
313
12 -174.4184330016 9.302425e-11 1.863302e-07 2.766448e-06
314
13 -174.4184330016 2.046363e-12 3.045374e-08 5.715808e-07
315
14 -174.4184330016 2.842171e-14 7.274995e-09 1.290897e-07
316
15 -174.4184330016 3.410605e-13 1.082209e-09 2.486282e-08
317
16 -174.4184330016 -1.989520e-13 4.325501e-10 7.995741e-09
318
17 -174.4184330016 2.842171e-13 6.643800e-11 1.232199e-09
284
320
Orbital energies (a.u.):
299
335
9App 4.827587 23Ap 4.882340 24Ap 5.266361
302
SCF total energy = -174.418433001619
338
* SCF total energy = -174.418433001620
303
339
kinetic energy = 177.057876153773
304
nuc. attr. energy = -511.815568474871
340
nuc. attr. energy = -511.815568474870
305
341
elec. rep. energy = 160.339259319478
306
342
potential energy = -351.476309155392
307
343
virial theorem = 2.015132822298
308
344
wavefunction norm = 1.000000000000
309
345
******************************************************************************
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349
user time = 0.03 seconds = 0.00 minutes
314
350
system time = 0.00 seconds = 0.00 minutes
315
total time = 1 seconds = 0.02 minutes
351
total time = 0 seconds = 0.00 minutes
316
352
******************************************************************************
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321
357
**************************************************
322
* TRANSQT: Program to transform integrals from *
358
* TRANSQT2: Program to transform integrals from *
323
359
* the SO basis to the MO basis. *
325
361
* Daniel, David, & Justin *
327
362
**************************************************
330
366
-----------------
332
Reference orbitals = RHF
336
Delete Restricted Docc = No
338
Memory (Mbytes) = 256.0
351
Frozen Core OEI file = 35
353
Delete TEI source file = Yes
354
Add TPDM Ref Part = No
355
Do Bare OEI tranform = Yes
356
Do FZC OEI tranform = Yes
361
Print Sorted TE Ints = No
362
Print Sorted OE Ints = No
364
Check C Orthonormality = No
367
Semicanonical orbitals = No
370
Chkpt File Parameters:
376
Label # SOs # MOs # FZDC # DOCC # SOCC # VIRT # FZVR
377
----- ----- ----- ------ ------ ------ ------ ------
381
Nuclear Repulsion Energy = 46.7803620583
382
Total SCF Energy = -174.4184330016
384
Reading one-electron integrals...done.
386
Pre-sorting two-electron ints...
389
Frozen core energy = 0.000000000000000
390
Transforming two-electron ints...
392
Sorting half-transformed integrals...
393
Finished half-transform...
394
Working on second half...
396
Transformation finished.
397
Two-electron integrals written to file72.
399
Transforming one-electron integrals...
400
One-electron integrals written to file 35.
401
Frozen-core operator written to file 35.
372
Derivative = Response
373
Delete TEI File = Yes
374
Memory (Mbytes) = 256.0
382
Number of active MOs = 33
384
Label # SOs # FZDC # DOCC # SOCC # VIRT # FZVR
385
----- ----- ------ ------ ------ ------ ------
389
Nuclear Rep. energy (chkpt) = 46.78036205834604
390
SCF energy (chkpt) = -174.41843300161963
392
Presorting SO-basis two-electron integrals.
393
Sorting File: SO Ints (pq,rs) nbuckets = 1
394
Frozen-core energy = 0.000000000000000
395
Starting first half-transformation.
396
Sorting half-transformed integrals.
397
Starting second half-transformation.
398
Two-electron integral transformation complete.
402
399
******************************************************************************
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tstop called on augustus.chemistry.gatech.edu
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Wed Mar 12 18:34:05 2008
406
user time = 0.23 seconds = 0.00 minutes
407
system time = 0.98 seconds = 0.02 minutes
403
user time = 0.12 seconds = 0.00 minutes
404
system time = 0.04 seconds = 0.00 minutes
408
405
total time = 1 seconds = 0.02 minutes
409
406
******************************************************************************
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414
411
**************************
445
Nuclear Rep. energy (chkpt) = 46.78036205834605
446
SCF energy (chkpt) = -174.41843300161949
448
Size of <ab|cd> integrals: 0.114 (MW) / 0.914 (MB)
449
No. of <vv|vv> allowed in memory: 280
450
Size of <ia|bc> integrals: 0.045 (MW) / 0.360 (MB)
451
No. of <ov|vv> allowed in memory: 711
452
Size of Tijab amplitudes: 0.018 (MW) / 0.143 (MB)
453
A cachelevel of 4 is suggested.
455
One-electron energy = -334.75769232109764
456
Two-electron (AA) energy = 47.26858977557117
457
Two-electron (BB) energy = 47.26858977557117
458
Two-electron (AB) energy = 66.29030748556092
459
Two-electron energy = 113.55889726113209
442
Nuclear Rep. energy (chkpt) = 46.78036205834604
443
SCF energy (chkpt) = -174.41843300161963
445
Size of irrep 0 of <ab|cd> integrals: 0.114 (MW) / 0.914 (MB)
446
Size of irrep 1 of <ab|cd> integrals: 0.057 (MW) / 0.453 (MB)
447
Total: 0.171 (MW) / 1.367 (MB)
449
Size of irrep 0 of <ia|bc> integrals: 0.045 (MW) / 0.360 (MB)
450
Size of irrep 1 of <ia|bc> integrals: 0.020 (MW) / 0.158 (MB)
451
Total: 0.065 (MW) / 0.518 (MB)
453
Size of irrep 0 of tijab amplitudes: 0.018 (MW) / 0.143 (MB)
454
Size of irrep 1 of tijab amplitudes: 0.007 (MW) / 0.053 (MB)
455
Total: 0.025 (MW) / 0.197 (MB)
458
Sorting File: A <ij|kl> nbuckets = 1
459
Sorting File: B(+) <ab|cd> nbuckets = 1
460
Sorting File: C <ia|jb> nbuckets = 1
461
Sorting File: D <ij|ab> nbuckets = 1
462
Sorting File: E <ai|jk> nbuckets = 1
463
Sorting File: F <ia|bc> nbuckets = 1
464
Sorting File: F <ai|bc> nbuckets = 1
465
One-electron energy = -334.75769232109735
466
Two-electron (AA) energy = 47.26858977557109
467
Two-electron (BB) energy = 47.26858977557109
468
Two-electron (AB) energy = 66.29030748556070
469
Two-electron energy = 113.55889726113179
460
470
Frozen-core energy (transqt) = 0.00000000000000
461
Reference energy = -174.41843300161949
471
Reference energy = -174.41843300161955
462
472
******************************************************************************
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Wed Mar 12 18:34:05 2008
466
user time = 0.07 seconds = 0.00 minutes
467
system time = 0.11 seconds = 0.00 minutes
476
user time = 0.05 seconds = 0.00 minutes
477
system time = 0.07 seconds = 0.00 minutes
468
478
total time = 0 seconds = 0.00 minutes
469
479
******************************************************************************
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Wed Mar 12 18:34:05 2008
473
483
**************************
489
499
Convergence = 1.0e-07
497
508
# Amps to Print = 10
498
509
Print MP2 Amps? = No
499
510
Analyze T2 Amps = No
500
511
Print Pair Ener = No
502
514
Solving CC Amplitude Equations
503
515
------------------------------
504
516
Iter Energy RMS T1Diag D1Diag New D1Diag
505
517
---- --------------------- --------- ---------- ---------- ----------
506
0 -0.356636240724451 0.000e+00 0.000000 0.000000 0.000000
507
1 -0.356563792994318 1.814e-02 0.004275 0.011894 0.011894
508
2 -0.357908437198155 4.538e-03 0.004855 0.013947 0.013947
509
3 -0.358105631697251 2.649e-03 0.005471 0.016723 0.016723
510
4 -0.358083328314918 1.020e-03 0.005718 0.018168 0.018168
511
5 -0.358082686607096 4.248e-04 0.005833 0.018902 0.018902
512
6 -0.358084019986551 6.450e-05 0.005837 0.018941 0.018941
513
7 -0.358084016494559 1.720e-05 0.005838 0.018948 0.018948
514
8 -0.358083998381240 4.378e-06 0.005838 0.018944 0.018944
515
9 -0.358083991164514 1.096e-06 0.005838 0.018945 0.018945
516
10 -0.358083990048635 2.215e-07 0.005838 0.018944 0.018944
517
11 -0.358083992540997 5.827e-08 0.005838 0.018944 0.018944
518
0 -0.356636240724449 0.000e+00 0.000000 0.000000 0.000000
519
1 -0.356563792994316 1.814e-02 0.004275 0.011894 0.011894
520
2 -0.357908437198154 4.538e-03 0.004855 0.013947 0.013947
521
3 -0.358105631697249 2.649e-03 0.005471 0.016723 0.016723
522
4 -0.358083328314916 1.020e-03 0.005718 0.018168 0.018168
523
5 -0.358082686607095 4.248e-04 0.005833 0.018902 0.018902
524
6 -0.358084019986553 6.450e-05 0.005837 0.018941 0.018941
525
7 -0.358084016494558 1.720e-05 0.005838 0.018948 0.018948
526
8 -0.358083998381239 4.378e-06 0.005838 0.018944 0.018944
527
9 -0.358083991164512 1.096e-06 0.005838 0.018945 0.018945
528
10 -0.358083990048634 2.215e-07 0.005838 0.018944 0.018944
529
11 -0.358083992540998 5.827e-08 0.005838 0.018944 0.018944
519
531
Iterations converged.
522
534
Largest TIA Amplitudes:
528
540
6 9 -0.0047203692
530
542
7 18 0.0040716182
534
546
Largest TIjAb Amplitudes:
535
547
8 8 17 17 -0.0309775811
543
555
8 7 18 18 0.0177215747
544
556
4 4 6 6 -0.0167721228
546
SCF energy (chkpt) = -174.418433001619491
547
Reference energy (file100) = -174.418433001619491
548
MP2 correlation energy = -0.356636240724451
549
Total MP2 energy = -174.775069242343932
550
CC2 correlation energy = -0.358083992540997
551
Total CC2 energy = -174.776516994160488
553
******************************************************************************
554
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557
user time = 0.86 seconds = 0.01 minutes
558
system time = 0.72 seconds = 0.01 minutes
559
total time = 2 seconds = 0.03 minutes
560
******************************************************************************
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562
Wed Mar 9 11:38:17 2005
558
SCF energy (chkpt) = -174.418433001619633
559
Reference energy (file100) = -174.418433001619547
560
MP2 correlation energy = -0.356636240724449
561
* MP2 total energy = -174.775069242343989
562
CC2 correlation energy = -0.358083992540998
563
* CC2 total energy = -174.776516994160545
565
******************************************************************************
566
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Wed Mar 12 18:34:06 2008
569
user time = 0.51 seconds = 0.01 minutes
570
system time = 0.25 seconds = 0.00 minutes
571
total time = 1 seconds = 0.02 minutes
572
******************************************************************************
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565
577
**************************
569
581
**************************
571
583
******************************************************************************
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Wed Mar 9 11:38:17 2005
584
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Wed Mar 12 18:34:07 2008
575
user time = 0.09 seconds = 0.00 minutes
576
system time = 0.12 seconds = 0.00 minutes
577
total time = 0 seconds = 0.00 minutes
587
user time = 0.07 seconds = 0.00 minutes
588
system time = 0.05 seconds = 0.00 minutes
589
total time = 1 seconds = 0.02 minutes
578
590
******************************************************************************
579
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Wed Mar 9 11:38:17 2005
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Wed Mar 12 18:34:07 2008
583
595
**************************
598
610
Convergence = 1.0e-07
605
618
Paramaters for left-handed eigenvectors:
606
Irr Root Ground-State? EOM energy R0
607
0 -1 Yes 0.0000000000 1.0000000000
619
Irr Root Ground-State? EOM energy R0
620
1 0 0 Yes 0.0000000000 1.0000000000
621
Labels for eigenvector 1:
609
622
LIA 0 -1, Lia 0 -1, LIJAB 0 -1, Lijab 0 -1, LIjAb 0 -1, 2LIjAb - LIjbA 0 -1
623
Deleting old CC_LAMBDA data.
610
624
Symmetry of left-hand state: Ap
611
625
Symmetry of left-hand eigenvector: Ap
614
628
------------------------
615
629
Iter PseudoEnergy or Norm RMS
616
630
---- --------------------- --------
617
0 -0.358163763455801 0.000e+00
618
1 -0.358109752172957 5.948e-03
619
2 -0.357964639987543 8.374e-04
620
3 -0.357946752826888 5.893e-04
621
4 -0.357944447303693 2.526e-04
622
5 -0.357944748121959 8.987e-05
623
6 -0.357944311879904 1.995e-05
624
7 -0.357944209639923 3.708e-06
625
8 -0.357944202402525 8.806e-07
626
9 -0.357944207101115 2.164e-07
627
10 -0.357944208070491 7.381e-08
631
0 -0.358163763455800 0.000e+00
632
1 -0.358109752170305 5.948e-03
633
2 -0.357964639996920 8.374e-04
634
3 -0.357946752836528 5.893e-04
635
4 -0.357944447315457 2.526e-04
636
5 -0.357944748133671 8.987e-05
637
6 -0.357944311891315 1.995e-05
638
7 -0.357944209651331 3.708e-06
639
8 -0.357944202413939 8.806e-07
640
9 -0.357944207112525 2.164e-07
641
10 -0.357944208081902 7.381e-08
643
Largest LIA Amplitudes:
655
Largest LIjAb Amplitudes:
656
8 8 17 17 -0.0309537175
657
6 6 2 2 -0.0282735624
658
8 8 18 18 -0.0206652713
659
7 7 18 18 -0.0200413449
660
7 8 17 17 -0.0186782371
661
8 7 17 17 -0.0186782371
662
6 6 0 0 -0.0182203071
663
7 8 18 18 0.0176903710
664
8 7 18 18 0.0176903710
665
4 4 6 6 -0.0167575189
629
667
Iterations converged.
631
Overlap <L|e^T> = 0.92825718344
632
******************************************************************************
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Wed Mar 9 11:38:18 2005
636
user time = 0.37 seconds = 0.01 minutes
637
system time = 0.32 seconds = 0.01 minutes
638
total time = 1 seconds = 0.02 minutes
639
******************************************************************************
640
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Wed Mar 9 11:38:19 2005
643
--------------------------------------------
644
CINTS: An integrals program written in C
645
Justin T. Fermann and Edward F. Valeev
646
--------------------------------------------
651
Integral tolerance = 1e-15
652
Max. memory to use = 2500000 double words
653
Number of threads = 1
654
LIBINT's real type length = 64 bit
656
-CALCULATION CONSTANTS:
657
Label = cc-pVDZ/CC2 HOF static polarizability
659
Number of atomic orbitals = 35
660
Number of symmetry orbitals = 33
661
Maximum AM in the basis = 2
663
-SYMMETRY INFORMATION;
664
Computational point group = Cs
666
Reference point for elec. mom. ints. = (0.000, 0.000, 0.000)
667
Reference point for ang. mom. ints. = (0.000, 0.000, 0.000)
668
******************************************************************************
669
tstop called on lynx.chem.vt.edu
670
Wed Mar 9 11:38:19 2005
672
user time = 0.23 seconds = 0.00 minutes
673
system time = 0.01 seconds = 0.00 minutes
669
Overlap <L|e^T> = 0.92825718345
670
******************************************************************************
671
tstop called on augustus.chemistry.gatech.edu
672
Wed Mar 12 18:34:07 2008
674
user time = 0.18 seconds = 0.00 minutes
675
system time = 0.08 seconds = 0.00 minutes
674
676
total time = 0 seconds = 0.00 minutes
675
677
******************************************************************************
676
tstart called on lynx.chem.vt.edu
677
Wed Mar 9 11:38:19 2005
678
tstart called on augustus.chemistry.gatech.edu
679
Wed Mar 12 18:34:07 2008
679
681
**************************
702
Applied field 0 = none
707
Applied field 0 = 0.000
707
712
Computing Mu-X-Perturbed Wave Function (0.000 E_h).
708
713
Iter Pseudopolarizability RMS
709
714
---- -------------------- -----------
711
1 5.212426587757 2.621e-01
712
2 5.943417283894 1.559e-01
713
3 6.061384558362 4.934e-02
714
4 6.083563814314 2.648e-02
715
5 6.085921470219 3.006e-03
716
6 6.085783826438 1.188e-03
717
7 6.085621116784 1.971e-04
718
8 6.085638879879 6.289e-05
719
9 6.085633705609 1.075e-05
720
10 6.085634750958 2.523e-06
721
11 6.085634854188 4.138e-07
722
12 6.085634946774 1.037e-07
716
1 5.212426587668 2.621e-01
717
2 5.943417283604 1.559e-01
718
3 6.061384557803 4.934e-02
719
4 6.083563813665 2.648e-02
720
5 6.085921469561 3.006e-03
721
6 6.085783825780 1.188e-03
722
7 6.085621116127 1.971e-04
723
8 6.085638879222 6.289e-05
724
9 6.085633704951 1.075e-05
725
10 6.085634750300 2.523e-06
726
11 6.085634853530 4.138e-07
727
12 6.085634946117 1.037e-07
723
728
-----------------------------------------
724
729
Converged Mu-X-Perturbed Wfn to 3.353e-08
726
731
Computing Mu-Y-Perturbed Wave Function (0.000 E_h).
727
732
Iter Pseudopolarizability RMS
728
733
---- -------------------- -----------
730
1 5.675624730923 3.509e-01
731
2 6.782510200376 2.214e-01
732
3 6.917947396776 5.829e-02
733
4 6.960708570656 2.890e-02
734
5 6.963556026889 3.021e-03
735
6 6.964599270249 1.187e-03
736
7 6.964491511581 1.346e-04
737
8 6.964519998355 4.651e-05
738
9 6.964518220827 9.537e-06
739
10 6.964520274464 2.619e-06
740
11 6.964520426228 7.174e-07
741
12 6.964520591465 1.585e-07
735
1 5.675624730939 3.509e-01
736
2 6.782510200259 2.214e-01
737
3 6.917947396441 5.829e-02
738
4 6.960708570233 2.890e-02
739
5 6.963556026453 3.021e-03
740
6 6.964599269807 1.187e-03
741
7 6.964491511140 1.346e-04
742
8 6.964519997914 4.651e-05
743
9 6.964518220386 9.537e-06
744
10 6.964520274023 2.619e-06
745
11 6.964520425787 7.174e-07
746
12 6.964520591024 1.585e-07
742
747
-----------------------------------------
743
748
Converged Mu-Y-Perturbed Wfn to 4.676e-08
746
751
Iter Pseudopolarizability RMS
747
752
---- -------------------- -----------
749
1 2.892986931326 1.719e-01
750
2 3.179551301453 1.097e-01
751
3 3.227327166693 5.000e-02
752
4 3.254438521093 2.873e-02
753
5 3.255064383448 4.754e-03
754
6 3.256671491079 2.117e-03
755
7 3.256666895395 2.505e-04
756
8 3.256680335507 7.992e-05
757
9 3.256683827543 1.616e-05
758
10 3.256684477885 6.243e-06
759
11 3.256685144947 1.406e-06
760
12 3.256685553689 3.646e-07
761
13 3.256685677848 1.195e-07
754
1 2.892986931310 1.719e-01
755
2 3.179551301399 1.097e-01
756
3 3.227327166595 5.000e-02
757
4 3.254438520950 2.873e-02
758
5 3.255064383299 4.754e-03
759
6 3.256671490925 2.117e-03
760
7 3.256666895241 2.505e-04
761
8 3.256680335354 7.992e-05
762
9 3.256683827389 1.616e-05
763
10 3.256684477731 6.243e-06
764
11 3.256685144793 1.406e-06
765
12 3.256685553535 3.646e-07
766
13 3.256685677694 1.195e-07
762
767
-----------------------------------------
763
768
Converged Mu-Z-Perturbed Wfn to 3.126e-08
770
Computing <<Mu;Mu>_(0.000) tensor.
765
772
CC2 Dipole Polarizability [(e^2 a0^2)/E_h]:
766
773
-------------------------------------------------------------------------
767
774
Evaluated at omega = 0.000000 E_h (Inf nm, 0.000 eV, 0.00 cm-1)
772
0 5.872580339926264 1.907284123285610 0.000000000000000
773
1 1.907284123285610 6.660155296570336 0.000000000000000
774
2 0.000000000000000 0.000000000000000 3.190144146948371
779
0 5.872580338003475 -1.907284119425354 0.000000000000000
780
1 -1.907284119425354 6.660155290200203 0.000000000000000
781
2 0.000000000000000 0.000000000000000 3.190144147152360
776
alpha_(0.000) = 15.722879783445 a.u.
783
alpha_(0.000) = 15.722879775356 a.u.
777
784
******************************************************************************
778
tstop called on lynx.chem.vt.edu
779
Wed Mar 9 11:38:26 2005
781
user time = 2.64 seconds = 0.04 minutes
782
system time = 3.43 seconds = 0.06 minutes
783
total time = 7 seconds = 0.12 minutes
785
tstop called on augustus.chemistry.gatech.edu
786
Wed Mar 12 18:34:09 2008
788
user time = 0.99 seconds = 0.02 minutes
789
system time = 0.83 seconds = 0.01 minutes
790
total time = 2 seconds = 0.03 minutes
792
--------------------------
793
PSI3 Computation Completed
794
--------------------------
796
PSI3 stopped on augustus.chemistry.gatech.edu at Wed Mar 12 18:34:09 2008
798
Total PSI3 wall time 6 seconds = 0.10 minutes
799
******************************************************************************
b'\\ No newline at end of file'
added
removed
tests/cc38/output.ref
