1
1
******************************************************************************
2
tstart called on ganymede.local
3
Tue Nov 15 16:19:33 2005
2
PSI3 started on augustus.chemistry.gatech.edu at Wed Mar 12 18:28:29 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 CCSD response property computation.
15
The following programs will be executed:
29
******************************************************************************
30
tstart called on augustus.chemistry.gatech.edu
31
Wed Mar 12 18:28:29 2008
10
37
LABEL = cc-pVDZ/CCSD 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
******************************************************************************
173
tstop called on ganymede.local
174
Tue Nov 15 16:19:33 2005
207
tstop called on augustus.chemistry.gatech.edu
208
Wed Mar 12 18:28:29 2008
176
user time = 0.12 seconds = 0.00 minutes
177
system time = 0.03 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 = 0 seconds = 0.00 minutes
179
213
******************************************************************************
180
tstart called on ganymede.local
181
Tue Nov 15 16:19:33 2005
214
tstart called on augustus.chemistry.gatech.edu
215
Wed Mar 12 18:28:29 2008
183
217
--------------------------------------------
184
218
CINTS: An integrals program written in C
207
241
Wrote 78700 two-electron integrals to IWL file 33
209
243
******************************************************************************
210
tstop called on ganymede.local
211
Tue Nov 15 16:19:34 2005
244
tstop called on augustus.chemistry.gatech.edu
245
Wed Mar 12 18:28:29 2008
213
user time = 0.83 seconds = 0.01 minutes
214
system time = 0.07 seconds = 0.00 minutes
215
total time = 1 seconds = 0.02 minutes
247
user time = 0.35 seconds = 0.01 minutes
248
system time = 0.01 seconds = 0.00 minutes
249
total time = 0 seconds = 0.00 minutes
216
250
******************************************************************************
217
tstart called on ganymede.local
218
Tue Nov 15 16:19:34 2005
251
tstart called on augustus.chemistry.gatech.edu
252
Wed Mar 12 18:28:29 2008
221
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 6.111991e-07 1.217883e-05 2.309366e-04
275
10 -174.4184329961 4.771684e-08 3.288085e-06 7.756808e-05
276
11 -174.4184330015 5.459214e-09 1.373328e-06 2.554358e-05
277
12 -174.4184330016 9.305268e-11 1.863302e-07 2.766448e-06
278
13 -174.4184330016 1.847411e-12 3.045374e-08 5.715808e-07
279
14 -174.4184330016 2.557954e-13 7.274995e-09 1.290897e-07
280
15 -174.4184330016 5.684342e-14 1.082209e-09 2.486282e-08
281
16 -174.4184330016 0.000000e+00 4.325501e-10 7.995740e-09
282
17 -174.4184330016 -2.842171e-14 6.643814e-11 1.232198e-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
******************************************************************************
310
tstop called on ganymede.local
311
Tue Nov 15 16:19:34 2005
346
tstop called on augustus.chemistry.gatech.edu
347
Wed Mar 12 18:28:29 2008
313
user time = 0.07 seconds = 0.00 minutes
314
system time = 0.03 seconds = 0.00 minutes
349
user time = 0.03 seconds = 0.00 minutes
350
system time = 0.00 seconds = 0.00 minutes
315
351
total time = 0 seconds = 0.00 minutes
316
352
******************************************************************************
317
tstart called on ganymede.local
318
Tue Nov 15 16:19:34 2005
353
tstart called on augustus.chemistry.gatech.edu
354
Wed Mar 12 18:28:29 2008
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 = Yes
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.
402
******************************************************************************
403
tstop called on ganymede.local
404
Tue Nov 15 16:19:36 2005
406
user time = 0.57 seconds = 0.01 minutes
407
system time = 2.20 seconds = 0.04 minutes
408
total time = 2 seconds = 0.03 minutes
409
******************************************************************************
410
tstart called on ganymede.local
411
Tue Nov 15 16:19:36 2005
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.
399
******************************************************************************
400
tstop called on augustus.chemistry.gatech.edu
401
Wed Mar 12 18:28:30 2008
403
user time = 0.12 seconds = 0.00 minutes
404
system time = 0.04 seconds = 0.00 minutes
405
total time = 1 seconds = 0.02 minutes
406
******************************************************************************
407
tstart called on augustus.chemistry.gatech.edu
408
Wed Mar 12 18:28:30 2008
414
411
**************************
445
Nuclear Rep. energy (chkpt) = 46.78036205834606
446
SCF energy (chkpt) = -174.41843300161949
448
Size of irrep 0 of <ab|cd> integrals: 0.114 (MW) / 0.914 (MB)
449
Size of irrep 1 of <ab|cd> integrals: 0.057 (MW) / 0.453 (MB)
450
Total: 0.171 (MW) / 1.367 (MB)
452
Size of irrep 0 of <ia|bc> integrals: 0.045 (MW) / 0.360 (MB)
453
Size of irrep 1 of <ia|bc> integrals: 0.020 (MW) / 0.158 (MB)
454
Total: 0.065 (MW) / 0.518 (MB)
456
Size of irrep 0 of tijab amplitudes: 0.018 (MW) / 0.143 (MB)
457
Size of irrep 1 of tijab amplitudes: 0.007 (MW) / 0.053 (MB)
458
Total: 0.025 (MW) / 0.197 (MB)
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
461
459
Sorting File: B(+) <ab|cd> nbuckets = 1
462
One-electron energy = -334.75769232109786
463
Two-electron (AA) energy = 47.26858977557125
464
Two-electron (BB) energy = 47.26858977557125
465
Two-electron (AB) energy = 66.29030748556100
466
Two-electron energy = 113.55889726113224
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
One-electron energy = -334.75769232109735
465
Two-electron (AA) energy = 47.26858977557109
466
Two-electron (BB) energy = 47.26858977557109
467
Two-electron (AB) energy = 66.29030748556070
468
Two-electron energy = 113.55889726113179
467
469
Frozen-core energy (transqt) = 0.00000000000000
468
470
Reference energy = -174.41843300161955
469
471
******************************************************************************
470
tstop called on ganymede.local
471
Tue Nov 15 16:19:36 2005
472
tstop called on augustus.chemistry.gatech.edu
473
Wed Mar 12 18:28:30 2008
473
user time = 0.10 seconds = 0.00 minutes
474
system time = 0.22 seconds = 0.00 minutes
475
user time = 0.05 seconds = 0.00 minutes
476
system time = 0.05 seconds = 0.00 minutes
475
477
total time = 0 seconds = 0.00 minutes
476
478
******************************************************************************
477
tstart called on ganymede.local
478
Tue Nov 15 16:19:36 2005
479
tstart called on augustus.chemistry.gatech.edu
480
Wed Mar 12 18:28:30 2008
480
482
**************************
511
514
------------------------------
512
515
Iter Energy RMS T1Diag D1Diag New D1Diag
513
516
---- --------------------- --------- ---------- ---------- ----------
514
0 -0.356636240724450 0.000e+00 0.000000 0.000000 0.000000
517
0 -0.356636240724449 0.000e+00 0.000000 0.000000 0.000000
515
518
1 -0.362752063089170 3.144e-02 0.004275 0.011894 0.011894
516
2 -0.368196197125690 1.020e-02 0.004675 0.013297 0.013297
517
3 -0.368909989043094 3.691e-03 0.005274 0.015965 0.015965
519
2 -0.368196197125691 1.020e-02 0.004675 0.013297 0.013297
520
3 -0.368909989043092 3.691e-03 0.005274 0.015965 0.015965
518
521
4 -0.368843223253681 1.064e-03 0.005417 0.016790 0.016790
519
5 -0.368847102129686 5.172e-04 0.005511 0.017384 0.017384
520
6 -0.368845295156879 1.896e-04 0.005559 0.017671 0.017671
522
5 -0.368847102129687 5.172e-04 0.005511 0.017384 0.017384
523
6 -0.368845295156880 1.896e-04 0.005559 0.017671 0.017671
521
524
7 -0.368842607502809 4.221e-05 0.005566 0.017712 0.017712
522
8 -0.368842991735573 9.726e-06 0.005568 0.017722 0.017722
525
8 -0.368842991735572 9.726e-06 0.005568 0.017722 0.017722
523
526
9 -0.368843083960410 1.805e-06 0.005568 0.017722 0.017722
524
10 -0.368843084637785 4.602e-07 0.005568 0.017723 0.017723
527
10 -0.368843084637786 4.602e-07 0.005568 0.017723 0.017723
525
528
11 -0.368843099039917 1.246e-07 0.005568 0.017723 0.017723
526
12 -0.368843101565181 3.400e-08 0.005568 0.017723 0.017723
529
12 -0.368843101565182 3.400e-08 0.005568 0.017723 0.017723
528
531
Iterations converged.
531
534
Largest TIA Amplitudes:
536
539
6 9 -0.0050129170
541
544
7 18 0.0038967922
543
546
Largest TIjAb Amplitudes:
544
547
8 8 17 17 -0.0347803133
545
548
6 6 2 2 -0.0346572610
546
549
6 6 0 0 -0.0242680504
547
6 6 0 2 -0.0221026070
548
6 6 2 0 -0.0221026070
549
552
8 8 18 18 -0.0216499648
550
553
7 7 18 18 -0.0211241949
551
554
7 8 17 17 -0.0203462179
552
555
8 7 17 17 -0.0203462179
553
556
7 8 18 18 0.0189838367
555
SCF energy (chkpt) = -174.418433001619491
558
SCF energy (chkpt) = -174.418433001619633
556
559
Reference energy (file100) = -174.418433001619547
557
MP2 correlation energy = -0.356636240724450
558
Total MP2 energy = -174.775069242343989
559
CCSD correlation energy = -0.368843101565181
560
Total CCSD energy = -174.787276103184723
562
******************************************************************************
563
tstop called on ganymede.local
564
Tue Nov 15 16:19:39 2005
566
user time = 2.25 seconds = 0.04 minutes
567
system time = 3.28 seconds = 0.05 minutes
568
total time = 3 seconds = 0.05 minutes
569
******************************************************************************
570
tstart called on ganymede.local
571
Tue Nov 15 16:19:39 2005
560
MP2 correlation energy = -0.356636240724449
561
* MP2 total energy = -174.775069242343989
562
CCSD correlation energy = -0.368843101565182
563
* CCSD total energy = -174.787276103184723
565
******************************************************************************
566
tstop called on augustus.chemistry.gatech.edu
567
Wed Mar 12 18:28:32 2008
569
user time = 1.36 seconds = 0.02 minutes
570
system time = 0.30 seconds = 0.01 minutes
571
total time = 2 seconds = 0.03 minutes
572
******************************************************************************
573
tstart called on augustus.chemistry.gatech.edu
574
Wed Mar 12 18:28:32 2008
574
577
**************************
578
581
**************************
580
583
******************************************************************************
581
tstop called on ganymede.local
582
Tue Nov 15 16:19:40 2005
584
tstop called on augustus.chemistry.gatech.edu
585
Wed Mar 12 18:28:32 2008
584
user time = 0.28 seconds = 0.00 minutes
585
system time = 0.48 seconds = 0.01 minutes
586
total time = 1 seconds = 0.02 minutes
587
user time = 0.19 seconds = 0.00 minutes
588
system time = 0.07 seconds = 0.00 minutes
589
total time = 0 seconds = 0.00 minutes
587
590
******************************************************************************
588
tstart called on ganymede.local
589
Tue Nov 15 16:19:40 2005
591
tstart called on augustus.chemistry.gatech.edu
592
Wed Mar 12 18:28:32 2008
592
595
**************************
626
631
0 -0.368917657464074 0.000e+00
627
632
1 -0.364932522700713 1.124e-02
628
633
2 -0.364255665837471 1.639e-03
629
3 -0.364135867448194 9.744e-04
634
3 -0.364135867448195 9.744e-04
630
635
4 -0.364111552232835 4.261e-04
631
5 -0.364122022083919 1.761e-04
636
5 -0.364122022083918 1.761e-04
632
637
6 -0.364124905781666 4.164e-05
633
7 -0.364124461350767 9.123e-06
634
8 -0.364124452954291 1.977e-06
635
9 -0.364124473959087 5.096e-07
636
10 -0.364124471226961 1.305e-07
638
7 -0.364124461350769 9.123e-06
639
8 -0.364124452954290 1.977e-06
640
9 -0.364124473959086 5.096e-07
641
10 -0.364124471226960 1.305e-07
637
642
11 -0.364124470189086 3.649e-08
644
Largest LIA Amplitudes:
656
Largest LIjAb Amplitudes:
657
8 8 17 17 -0.0343768543
658
6 6 2 2 -0.0334418935
659
6 6 0 0 -0.0231204893
660
8 8 18 18 -0.0214011799
663
7 7 18 18 -0.0210288529
664
7 8 17 17 -0.0202007798
665
8 7 17 17 -0.0202007798
666
7 8 18 18 0.0188264243
639
668
Iterations converged.
641
670
Overlap <L|e^T> = 0.92327310299
642
671
******************************************************************************
643
tstop called on ganymede.local
644
Tue Nov 15 16:19:42 2005
646
user time = 1.37 seconds = 0.02 minutes
647
system time = 1.98 seconds = 0.03 minutes
648
total time = 2 seconds = 0.03 minutes
649
******************************************************************************
650
tstart called on ganymede.local
651
Tue Nov 15 16:19:42 2005
653
--------------------------------------------
654
CINTS: An integrals program written in C
655
Justin T. Fermann and Edward F. Valeev
656
--------------------------------------------
661
Integral tolerance = 1e-15
662
Max. memory to use = 2500000 double words
663
Number of threads = 1
664
LIBINT's real type length = 64 bit
666
-CALCULATION CONSTANTS:
667
Label = cc-pVDZ/CCSD HOF static polarizability
669
Number of atomic orbitals = 35
670
Number of symmetry orbitals = 33
671
Maximum AM in the basis = 2
673
-SYMMETRY INFORMATION;
674
Computational point group = Cs
676
Reference point for elec. mom. ints. = (0.000, 0.000, 0.000)
677
Reference point for ang. mom. ints. = (0.000, 0.000, 0.000)
678
******************************************************************************
679
tstop called on ganymede.local
680
Tue Nov 15 16:19:42 2005
682
user time = 0.23 seconds = 0.00 minutes
683
system time = 0.07 seconds = 0.00 minutes
684
total time = 0 seconds = 0.00 minutes
685
******************************************************************************
686
tstart called on ganymede.local
687
Tue Nov 15 16:19:42 2005
672
tstop called on augustus.chemistry.gatech.edu
673
Wed Mar 12 18:28:33 2008
675
user time = 0.72 seconds = 0.01 minutes
676
system time = 0.18 seconds = 0.00 minutes
677
total time = 1 seconds = 0.02 minutes
678
******************************************************************************
679
tstart called on augustus.chemistry.gatech.edu
680
Wed Mar 12 18:28:33 2008
689
682
**************************
718
713
Computing Mu-X-Perturbed Wave Function (0.000 E_h).
719
714
Iter Pseudopolarizability RMS
720
715
---- -------------------- -----------
722
1 4.972589739484 2.597e-01
723
2 5.830519225327 1.478e-01
724
3 5.866075556454 4.363e-02
725
4 5.892854010721 2.424e-02
726
5 5.896437493043 3.929e-03
727
6 5.895342127563 1.112e-03
728
7 5.895385824603 3.007e-04
729
8 5.895365482979 7.196e-05
730
9 5.895352709954 1.804e-05
731
10 5.895354080093 4.329e-06
732
11 5.895356075586 1.026e-06
733
12 5.895356841648 2.202e-07
717
1 4.972589739457 2.597e-01
718
2 5.830519225287 1.478e-01
719
3 5.866075556413 4.363e-02
720
4 5.892854010680 2.424e-02
721
5 5.896437493002 3.929e-03
722
6 5.895342127522 1.112e-03
723
7 5.895385824562 3.007e-04
724
8 5.895365482937 7.196e-05
725
9 5.895352709912 1.804e-05
726
10 5.895354080052 4.329e-06
727
11 5.895356075545 1.026e-06
728
12 5.895356841607 2.202e-07
734
729
-----------------------------------------
735
730
Converged Mu-X-Perturbed Wfn to 5.099e-08
737
732
Computing Mu-Y-Perturbed Wave Function (0.000 E_h).
738
733
Iter Pseudopolarizability RMS
739
734
---- -------------------- -----------
741
1 5.316215439462 3.468e-01
742
2 6.621374953180 2.143e-01
743
3 6.657896578543 5.176e-02
744
4 6.705061210930 2.583e-02
745
5 6.710746804255 3.633e-03
746
6 6.710441192202 1.007e-03
747
7 6.710586067840 1.961e-04
748
8 6.710602147875 4.222e-05
749
9 6.710595572630 1.178e-05
750
10 6.710596794157 3.554e-06
751
11 6.710598652085 1.037e-06
752
12 6.710599544306 2.329e-07
736
1 5.316215439489 3.468e-01
737
2 6.621374953220 2.143e-01
738
3 6.657896578584 5.176e-02
739
4 6.705061210971 2.583e-02
740
5 6.710746804297 3.633e-03
741
6 6.710441192244 1.007e-03
742
7 6.710586067881 1.961e-04
743
8 6.710602147917 4.222e-05
744
9 6.710595572671 1.178e-05
745
10 6.710596794199 3.554e-06
746
11 6.710598652126 1.037e-06
747
12 6.710599544348 2.329e-07
753
748
-----------------------------------------
754
749
Converged Mu-Y-Perturbed Wfn to 4.263e-08
782
0 5.725436995947036 1.786158499491006 0.000000000000000
783
1 1.786158499491006 6.486317405130738 0.000000000000000
784
2 0.000000000000000 0.000000000000000 3.162419719803260
779
0 5.725436995908030 -1.786158499482743 0.000000000000000
780
1 -1.786158499482743 6.486317405169971 0.000000000000000
781
2 0.000000000000000 0.000000000000000 3.162419719803305
786
783
alpha_(0.000) = 15.374174120881 a.u.
787
784
******************************************************************************
788
tstop called on ganymede.local
789
Tue Nov 15 16:19:57 2005
791
user time = 7.85 seconds = 0.13 minutes
792
system time = 16.17 seconds = 0.27 minutes
793
total time = 15 seconds = 0.25 minutes
785
tstop called on augustus.chemistry.gatech.edu
786
Wed Mar 12 18:28:39 2008
788
user time = 3.62 seconds = 0.06 minutes
789
system time = 1.53 seconds = 0.03 minutes
790
total time = 6 seconds = 0.10 minutes
792
--------------------------
793
PSI3 Computation Completed
794
--------------------------
796
PSI3 stopped on augustus.chemistry.gatech.edu at Wed Mar 12 18:28:39 2008
798
Total PSI3 wall time 10 seconds = 0.17 minutes
799
******************************************************************************
b'\\ No newline at end of file'