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  • Committer: Bazaar Package Importer
  • Author(s): Michael Banck, Michael Banck, Daniel Leidert
  • Date: 2009-02-23 00:12:02 UTC
  • mfrom: (1.1.2 upstream)
  • Revision ID: james.westby@ubuntu.com-20090223001202-rutldoy3dimfpesc
Tags: 3.4.0-1
* New upstream release.

[ Michael Banck ]
* debian/patches/01_DESTDIR.dpatch: Refreshed.
* debian/patches/02_FHS.dpatch: Removed, applied upstream.
* debian/patches/03_debian_docdir: Likewise.
* debian/patches/04_man.dpatch: Likewise.
* debian/patches/06_466828_fix_gcc_43_ftbfs.dpatch: Likewise.
* debian/patches/07_464867_move_executables: Fixed and refreshed.
* debian/patches/00list: Adjusted.
* debian/control: Improved description.
* debian/patches-held: Removed.
* debian/rules (install/psi3): Do not ship the ruby bindings for now.

[ Daniel Leidert ]
* debian/rules: Fix txtdir via DEB_MAKE_INSTALL_TARGET.
* debian/patches/01_DESTDIR.dpatch: Refreshed.

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Lines of Context:
tests/cc5/output.ref
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1
******************************************************************************
2
 
tstart called on castor.giga.net
3
 
Mon Dec  9 23:02:54 2002
 
2
PSI3 started on augustus.chemistry.gatech.edu at Thu Mar 13 17:04:14 2008
 
3
 
 
4
    -----------------------------------------------------------------------    
 
5
            PSI3: An Open-Source Ab Initio Electronic Structure Package 
 
6
                                Version 3.4 Alpha
 
7
 
 
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
    -----------------------------------------------------------------------    
 
12
 
 
13
PSI3 will perform a RHF CCSD_T energy computation.
 
14
 
 
15
The following programs will be executed:
 
16
 
 
17
 input
 
18
 cints
 
19
 cscf
 
20
 transqt2
 
21
 ccsort
 
22
 ccenergy
 
23
 cctriples
 
24
 psiclean
 
25
 
 
26
******************************************************************************
 
27
tstart called on augustus.chemistry.gatech.edu
 
28
Thu Mar 13 17:04:14 2008
4
29
 
5
30
                                --------------
6
 
                                  WELCOME TO
7
 
                                    PSI  3
 
31
                                    INPUT
8
32
                                --------------
9
33
 
10
34
  LABEL       = Planar C4NH4 cc-pVTZ+/CCSD(T)//cc-pVDZ/CCSD(T)
11
35
  SHOWNORM    = 0
12
 
  PUREAM      = 1
 
36
  PUREAM      = 0
13
37
  PRINT_LVL   = 2
14
38
 
 
39
  Parsed basis sets from /theoryfs/ds/home/ashley/psi3/lib/pbasis.dat
 
40
 
15
41
  -Geometry before Center-of-Mass shift (a.u.):
16
42
       Center              X                  Y                   Z
17
43
    ------------   -----------------  -----------------  -----------------
33
59
  -Geometry after Center-of-Mass shift and reorientation (a.u.):
34
60
       Center              X                  Y                   Z
35
61
    ------------   -----------------  -----------------  -----------------
36
 
          CARBON      2.138687778181    -0.000000000000    -0.000000000000
37
 
        NITROGEN      4.421978848181    -0.000000000000    -0.000000000000
38
 
          CARBON     -0.461342181819    -0.000000000000     0.000000000000
39
 
          CARBON     -2.825930851819     1.477585820000     0.000000000000
40
 
          CARBON     -2.825930851819    -1.477585820000    -0.000000000000
41
 
        HYDROGEN     -3.529160151819     2.412695530000     1.740211900000
42
 
        HYDROGEN     -3.529160151819     2.412695530000    -1.740211900000
43
 
        HYDROGEN     -3.529160151819    -2.412695530000    -1.740211900000
44
 
        HYDROGEN     -3.529160151819    -2.412695530000     1.740211900000
 
62
          CARBON      2.138687778202     0.000000000000     0.000000000000
 
63
        NITROGEN      4.421978848202     0.000000000000     0.000000000000
 
64
          CARBON     -0.461342181798     0.000000000000     0.000000000000
 
65
          CARBON     -2.825930851798    -1.477585820000     0.000000000000
 
66
          CARBON     -2.825930851798     1.477585820000     0.000000000000
 
67
        HYDROGEN     -3.529160151798    -2.412695530000    -1.740211900000
 
68
        HYDROGEN     -3.529160151798    -2.412695530000     1.740211900000
 
69
        HYDROGEN     -3.529160151798     2.412695530000     1.740211900000
 
70
        HYDROGEN     -3.529160151798     2.412695530000    -1.740211900000
45
71
 
46
72
 
47
73
  -SYMMETRY INFORMATION:
243
269
  -Unique atoms in the canonical coordinate system (a.u.):
244
270
       Center              X                  Y                   Z
245
271
    ------------   -----------------  -----------------  -----------------
246
 
          CARBON     -0.000000000000    -0.000000000000     2.138687778181
247
 
        NITROGEN     -0.000000000000    -0.000000000000     4.421978848181
248
 
          CARBON     -0.000000000000     0.000000000000    -0.461342181819
249
 
          CARBON      1.477585820000     0.000000000000    -2.825930851819
250
 
        HYDROGEN      2.412695530000     1.740211900000    -3.529160151819
 
272
          CARBON      0.000000000000     0.000000000000     2.138687778202
 
273
        NITROGEN      0.000000000000     0.000000000000     4.421978848202
 
274
          CARBON      0.000000000000     0.000000000000    -0.461342181798
 
275
          CARBON      1.477585820000     0.000000000000    -2.825930851798
 
276
        HYDROGEN      2.412695530000     1.740211900000    -3.529160151798
251
277
 
252
278
 
253
279
  -Geometry in the canonical coordinate system (a.u.):
254
280
       Center              X                  Y                   Z
255
281
    ------------   -----------------  -----------------  -----------------
256
 
          CARBON     -0.000000000000    -0.000000000000     2.138687778181
257
 
        NITROGEN     -0.000000000000    -0.000000000000     4.421978848181
258
 
          CARBON     -0.000000000000     0.000000000000    -0.461342181819
259
 
          CARBON      1.477585820000     0.000000000000    -2.825930851819
260
 
          CARBON     -1.477585820000    -0.000000000000    -2.825930851819
261
 
        HYDROGEN      2.412695530000     1.740211900000    -3.529160151819
262
 
        HYDROGEN      2.412695530000    -1.740211900000    -3.529160151819
263
 
        HYDROGEN     -2.412695530000    -1.740211900000    -3.529160151819
264
 
        HYDROGEN     -2.412695530000     1.740211900000    -3.529160151819
 
282
          CARBON      0.000000000000     0.000000000000     2.138687778202
 
283
        NITROGEN      0.000000000000     0.000000000000     4.421978848202
 
284
          CARBON      0.000000000000     0.000000000000    -0.461342181798
 
285
          CARBON     -1.477585820000     0.000000000000    -2.825930851798
 
286
          CARBON      1.477585820000     0.000000000000    -2.825930851798
 
287
        HYDROGEN     -2.412695530000    -1.740211900000    -3.529160151798
 
288
        HYDROGEN     -2.412695530000     1.740211900000    -3.529160151798
 
289
        HYDROGEN      2.412695530000     1.740211900000    -3.529160151798
 
290
        HYDROGEN      2.412695530000    -1.740211900000    -3.529160151798
265
291
 
266
292
 
267
293
  -Geometry in the canonical coordinate system (Angstrom):
268
294
       Center              X                  Y                   Z
269
295
    ------------   -----------------  -----------------  -----------------
270
 
          CARBON     -0.000000000000    -0.000000000000     1.131744914928
271
 
        NITROGEN     -0.000000000000    -0.000000000000     2.340010602016
272
 
          CARBON     -0.000000000000     0.000000000000    -0.244131786623
273
 
          CARBON      0.781904799389     0.000000000000    -1.495418314030
274
 
          CARBON     -0.781904799389    -0.000000000000    -1.495418314030
275
 
        HYDROGEN      1.276743583240     0.920880545919    -1.867551260420
276
 
        HYDROGEN      1.276743583240    -0.920880545919    -1.867551260420
277
 
        HYDROGEN     -1.276743583240    -0.920880545919    -1.867551260420
278
 
        HYDROGEN     -1.276743583240     0.920880545919    -1.867551260420
 
296
          CARBON      0.000000000000     0.000000000000     1.131744914939
 
297
        NITROGEN      0.000000000000     0.000000000000     2.340010602028
 
298
          CARBON      0.000000000000     0.000000000000    -0.244131786611
 
299
          CARBON     -0.781904799389     0.000000000000    -1.495418314019
 
300
          CARBON      0.781904799389     0.000000000000    -1.495418314019
 
301
        HYDROGEN     -1.276743583240    -0.920880545919    -1.867551260409
 
302
        HYDROGEN     -1.276743583240     0.920880545919    -1.867551260409
 
303
        HYDROGEN      1.276743583240     0.920880545919    -1.867551260409
 
304
        HYDROGEN      1.276743583240    -0.920880545919    -1.867551260409
279
305
 
280
306
 
281
307
  -Geometry in the reference coordinate system (a.u.):
282
308
       Center              X                  Y                   Z
283
309
    ------------   -----------------  -----------------  -----------------
284
 
          CARBON     -0.000000000000    -0.000000000000     2.138687778181
285
 
        NITROGEN     -0.000000000000    -0.000000000000     4.421978848181
286
 
          CARBON     -0.000000000000     0.000000000000    -0.461342181819
287
 
          CARBON      1.477585820000     0.000000000000    -2.825930851819
288
 
          CARBON     -1.477585820000    -0.000000000000    -2.825930851819
289
 
        HYDROGEN      2.412695530000     1.740211900000    -3.529160151819
290
 
        HYDROGEN      2.412695530000    -1.740211900000    -3.529160151819
291
 
        HYDROGEN     -2.412695530000    -1.740211900000    -3.529160151819
292
 
        HYDROGEN     -2.412695530000     1.740211900000    -3.529160151819
 
310
          CARBON      0.000000000000     0.000000000000     2.138687778202
 
311
        NITROGEN      0.000000000000     0.000000000000     4.421978848202
 
312
          CARBON      0.000000000000     0.000000000000    -0.461342181798
 
313
          CARBON     -1.477585820000     0.000000000000    -2.825930851798
 
314
          CARBON      1.477585820000     0.000000000000    -2.825930851798
 
315
        HYDROGEN     -2.412695530000    -1.740211900000    -3.529160151798
 
316
        HYDROGEN     -2.412695530000     1.740211900000    -3.529160151798
 
317
        HYDROGEN      2.412695530000     1.740211900000    -3.529160151798
 
318
        HYDROGEN      2.412695530000    -1.740211900000    -3.529160151798
293
319
 
294
320
 
295
321
  --------------------------------------------------------------------------
310
336
    8   3.3873105   4.4924016   2.2613239   2.2857246   1.1096708   3.1483933   2.5534872   0.0000000
311
337
    9   3.3873105   4.4924016   2.2613239   2.2857246   1.1096708   2.5534872   3.1483933   1.8417611   0.0000000
312
338
 
313
 
 
314
 
******************************************************************************
315
 
tstop called on castor.giga.net
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Mon Dec  9 23:02:55 2002
317
 
 
318
 
user time   =       0.20 seconds
319
 
system time =       0.03 seconds
320
 
total time  =          1 seconds
321
 
******************************************************************************
322
 
tstart called on castor.giga.net
323
 
Mon Dec  9 23:02:59 2002
 
339
    Note: To print *all* bond angles, out-of-plane
 
340
          angles, and torsion angles set print = 3
 
341
 
 
342
 
 
343
******************************************************************************
 
344
tstop called on augustus.chemistry.gatech.edu
 
345
Thu Mar 13 17:04:16 2008
 
346
 
 
347
user time   =       0.10 seconds =       0.00 minutes
 
348
system time =       0.02 seconds =       0.00 minutes
 
349
total time  =          2 seconds =       0.03 minutes
 
350
******************************************************************************
 
351
tstart called on augustus.chemistry.gatech.edu
 
352
Thu Mar 13 17:04:16 2008
324
353
 
325
354
                  --------------------------------------------
326
355
                    CINTS: An integrals program written in C
336
365
    LIBINT's real type length   = 64 bit
337
366
 
338
367
  -CALCULATION CONSTANTS:
339
 
    Label                       = Planar C4NH4 cc-pVTZ+/CCSD(T)//cc-pVDZ/CCSD(T)                                  
 
368
    Label                       = Planar C4NH4 cc-pVTZ+/CCSD(T)//cc-pVDZ/CCSD(T)
340
369
    Number of atoms             = 9
341
370
    Number of atomic orbitals   = 375
342
371
    Number of symmetry orbitals = 322
343
372
    Maximum AM in the basis     = 3
344
373
 
345
374
  -SYMMETRY INFORMATION;
346
 
    Computational point group        =  C2v
 
375
    Computational point group        = C2v
347
376
    Number of irreps                 = 4
348
377
 
349
378
  -CARTESIAN COORDINATES (a.u.):
350
379
     Nuc. charge           X                  Y                   Z
351
380
    -------------   -----------------  -----------------  -----------------
352
 
         6.000        -0.000000000000    -0.000000000000     2.138687778181
353
 
         7.000        -0.000000000000    -0.000000000000     4.421978848181
354
 
         6.000        -0.000000000000     0.000000000000    -0.461342181819
355
 
         6.000         1.477585820000     0.000000000000    -2.825930851819
356
 
         6.000        -1.477585820000    -0.000000000000    -2.825930851819
357
 
         1.000         2.412695530000     1.740211900000    -3.529160151819
358
 
         1.000         2.412695530000    -1.740211900000    -3.529160151819
359
 
         1.000        -2.412695530000    -1.740211900000    -3.529160151819
360
 
         1.000        -2.412695530000     1.740211900000    -3.529160151819
361
 
 
362
 
    Wrote 327568351 two-electron integrals to IWL file 33
363
 
 
364
 
******************************************************************************
365
 
tstop called on castor.giga.net
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Mon Dec  9 23:08:48 2002
367
 
 
368
 
user time   =     280.89 seconds
369
 
system time =      49.16 seconds
370
 
total time  =        349 seconds
371
 
******************************************************************************
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tstart called on castor.giga.net
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Mon Dec  9 23:08:48 2002
 
381
         6.000         0.000000000000     0.000000000000     2.138687778202
 
382
         7.000         0.000000000000     0.000000000000     4.421978848202
 
383
         6.000         0.000000000000     0.000000000000    -0.461342181798
 
384
         6.000        -1.477585820000     0.000000000000    -2.825930851798
 
385
         6.000         1.477585820000     0.000000000000    -2.825930851798
 
386
         1.000        -2.412695530000    -1.740211900000    -3.529160151798
 
387
         1.000        -2.412695530000     1.740211900000    -3.529160151798
 
388
         1.000         2.412695530000     1.740211900000    -3.529160151798
 
389
         1.000         2.412695530000    -1.740211900000    -3.529160151798
 
390
 
 
391
 
 
392
    Wrote 327007436 two-electron integrals to IWL file 33
 
393
 
 
394
******************************************************************************
 
395
tstop called on augustus.chemistry.gatech.edu
 
396
Thu Mar 13 17:07:16 2008
 
397
 
 
398
user time   =     151.97 seconds =       2.53 minutes
 
399
system time =      22.34 seconds =       0.37 minutes
 
400
total time  =        180 seconds =       3.00 minutes
 
401
******************************************************************************
 
402
tstart called on augustus.chemistry.gatech.edu
 
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Thu Mar 13 17:07:16 2008
374
404
 
375
405
 
376
406
             ------------------------------------------
381
411
 
382
412
             ------------------------------------------
383
413
 
384
 
 
385
 
 
386
 
And I think the multiplicity is 1
387
 
 
388
 
 
389
 
If this is wrong, the specify MULTP keyword
390
 
 
391
 
  label       = Planar C4NH4 cc-pVTZ+/CCSD(T)//cc-pVDZ/CCSD(T)
 
414
  I think the multiplicity is 1.
 
415
  If this is wrong, please specify the MULTP keyword
 
416
 
 
417
  label        = Planar C4NH4 cc-pVTZ+/CCSD(T)//cc-pVDZ/CCSD(T)
392
418
  wfn          = CCSD_T
393
419
  reference    = RHF
394
420
  multiplicity = 1
395
421
  charge       = -1
396
 
  direct SCF   = false
 
422
  direct       = false
397
423
  dertype      = NONE
398
424
  convergence  = 10
399
 
  maxiter      = 40
 
425
  maxiter      = 100
400
426
  guess        = AUTO
401
427
 
402
428
  nuclear repulsion energy      135.0921284884196
403
429
  first run, so defaulting to core-hamiltonian guess
404
430
 
405
431
  level shift                      = 0.100000
 
432
 
 
433
  level shifting will stop after 10 cycles
406
434
  diis scale factor                = 1.000000
407
435
  iterations before extrapolation  = 0
408
436
  6 error matrices will be kept
409
437
 
410
438
  using buffered io, 221 buffers, each 7054064 bytes in size
411
439
 
412
 
  The lowest eigenvalue of the overlap matrix was 7.075626e-06
 
440
  The lowest eigenvalue of the overlap matrix was 7.020460e-06
413
441
 
414
442
 
415
443
  Using DOCC and SOCC to 
421
449
  SOCC:              0     0     0     0   
422
450
 
423
451
  reading integrals in the IWL format from files 33,35,36,37
424
 
  wrote 95595655 integrals to file92
 
452
  wrote 95573460 integrals to file92
425
453
 
426
454
  iter       total energy        delta E         delta P          diiser
427
 
    1      -156.2034731261    2.912956e+02    0.000000e+00    0.000000e+00
428
 
    2      -159.6527115748    3.449238e+00    8.670319e-01    1.512035e+00
429
 
    3      -161.5389125265    1.886201e+00    2.664892e-01    8.081616e-01
430
 
    4      -184.8122635630    2.327335e+01    5.646457e-01    7.014665e-01
431
 
    5      -178.6148270626   -6.197437e+00    8.292305e-02    4.351728e-01
432
 
    6      -173.2372111425   -5.377616e+00    1.014305e+00    1.204981e+00
433
 
    7      -173.2409206825    3.709540e-03    3.164629e-04    9.165511e-01
434
 
    8      -173.5520910914    3.111704e-01    1.588013e-02    9.162140e-01
435
 
    9      -174.3053750722    7.532840e-01    6.728704e-02    8.630704e-01
436
 
   10      -172.9712185554   -1.334157e+00    1.111066e-01    8.542768e-01
437
 
   11      -170.1864957436   -2.784723e+00    5.154018e-01    8.836530e-01
438
 
   12      -164.7783179960   -5.408178e+00    5.730162e-01    8.606991e-01
439
 
   13      -100.7679829150   -6.401034e+01    5.557718e-03    1.441556e+00
440
 
   14      -174.2882132603    7.352023e+01    7.133942e-01    1.613954e+00
441
 
   15      -199.2120772275    2.492386e+01    7.096838e-01    1.018478e+00
442
 
   16      -195.8817835332   -3.330294e+00    6.149239e-03    3.547421e-01
443
 
   17      -205.1792275756    9.297444e+00    9.698991e-04    1.130199e+00
444
 
   18      -208.1021481611    2.922921e+00    4.831521e-04    4.002745e-01
445
 
   19      -208.1664482966    6.430014e-02    1.501774e-04    6.599025e-02
446
 
   20      -208.2119449676    4.549667e-02    7.402079e-05    3.664665e-02
447
 
   21      -208.2148993868    2.954419e-03    1.653654e-05    1.200196e-02
448
 
   22      -208.2155806553    6.812685e-04    8.785779e-06    4.701080e-03
449
 
   23      -208.2158693717    2.887164e-04    6.701138e-06    2.821165e-03
450
 
   24      -208.2159482609    7.888917e-05    3.586142e-06    1.758660e-03
451
 
   25      -208.2159698607    2.159983e-05    1.399048e-06    7.094058e-04
452
 
   26      -208.2159786852    8.824516e-06    1.160412e-06    4.181431e-04
453
 
   27      -208.2159793197    6.345044e-07    3.013622e-07    1.045393e-04
454
 
   28      -208.2159793463    2.654218e-08    6.567201e-08    2.737693e-05
455
 
   29      -208.2159793499    3.636501e-09    3.273172e-08    6.304645e-06
456
 
   30      -208.2159793501    2.228830e-10    5.960984e-09    1.511592e-06
457
 
   31      -208.2159793502    4.632739e-11    3.451696e-09    6.277865e-07
458
 
   32      -208.2159793502    5.115908e-12    1.271542e-09    2.929196e-07
459
 
   33      -208.2159793502    1.136868e-13    3.003469e-10    6.821555e-08
460
 
   34      -208.2159793502    1.705303e-13    2.087555e-10    5.948266e-08
461
 
   35      -208.2159793502    5.684342e-14    7.481169e-11    3.358625e-08
 
455
    1      -156.2034731260    2.912956e+02    0.000000e+00    0.000000e+00
 
456
    2      -159.6527116320    3.449239e+00    8.815973e-01    1.512035e+00
 
457
    3      -169.6048252309    9.952114e+00    8.815515e-01    8.081616e-01
 
458
    4      -200.2386153917    3.063379e+01    2.083533e-03    9.713368e-01
 
459
    5      -206.8299473600    6.591332e+00    1.139044e-03    6.737472e-01
 
460
    6      -207.2446799021    4.147325e-01    1.639697e-02    3.907711e-01
 
461
    7      -208.0344045126    7.897246e-01    1.635728e-02    1.272902e-01
 
462
    8      -208.1961077921    1.617033e-01    1.157297e-04    9.581136e-02
 
463
    9      -208.2101437771    1.403598e-02    7.519873e-05    2.401066e-02
 
464
   10      -208.2144323344    4.288557e-03    4.301602e-05    1.397939e-02
 
465
   11      -208.2155428463    1.110512e-03    3.039836e-05    7.527390e-03
 
466
   12      -208.2158116628    2.688165e-04    1.242303e-05    2.900831e-03
 
467
   13      -208.2159581368    1.464739e-04    9.932636e-06    1.869888e-03
 
468
   14      -208.2159775826    1.944589e-05    2.337793e-06    5.917307e-04
 
469
   15      -208.2159792599    1.677290e-06    1.406464e-06    1.511346e-04
 
470
   16      -208.2159793441    8.415890e-08    3.108368e-07    3.231407e-05
 
471
   17      -208.2159793494    5.316622e-09    8.076974e-08    7.604506e-06
 
472
   18      -208.2159793502    7.620429e-10    3.076945e-08    3.396869e-06
 
473
   19      -208.2159793502    2.597744e-11    6.027790e-09    5.238803e-07
 
474
   20      -208.2159793502    7.219114e-12    2.051210e-09    4.145646e-07
 
475
   21      -208.2159793502   -2.899014e-12    7.192319e-10    9.018750e-08
 
476
   22      -208.2159793502    2.160050e-12    5.352725e-10    4.528156e-08
 
477
   23      -208.2159793502    1.023182e-12    2.477630e-10    1.964701e-08
 
478
   24      -208.2159793502   -1.250555e-12    6.222090e-11    5.934105e-09
462
479
 
463
480
Orbital energies (a.u.):
464
481
 
575
592
 110A1     19.067054  
576
593
 
577
594
 
578
 
        SCF total energy   =    -208.215979350177
579
 
        kinetic energy     =     207.555596979982
580
 
        nuc. attr. energy  =    -763.065546821244
581
 
        elec. rep. energy  =     347.293970491084
582
 
        potential energy   =    -415.771576330159
583
 
        virial theorem     =       1.996828378051
 
595
      * SCF total energy   =    -208.215979350208
 
596
        kinetic energy     =     207.555597089883
 
597
        nuc. attr. energy  =    -763.065547201969
 
598
        elec. rep. energy  =     347.293970761879
 
599
        potential energy   =    -415.771576440091
 
600
        virial theorem     =       1.996828378579
584
601
        wavefunction norm  =       1.000000000000
585
602
******************************************************************************
586
 
tstop called on castor.giga.net
587
 
Mon Dec  9 23:14:23 2002
 
603
tstop called on augustus.chemistry.gatech.edu
 
604
Thu Mar 13 17:09:04 2008
588
605
 
589
 
user time   =      81.02 seconds
590
 
system time =     123.38 seconds
591
 
total time  =        335 seconds
 
606
user time   =      43.46 seconds =       0.72 minutes
 
607
system time =      39.84 seconds =       0.66 minutes
 
608
total time  =        108 seconds =       1.80 minutes
592
609
******************************************************************************
593
 
tstart called on castor.giga.net
594
 
Mon Dec  9 23:14:23 2002
 
610
tstart called on augustus.chemistry.gatech.edu
 
611
Thu Mar 13 17:09:05 2008
595
612
 
596
613
 
597
614
        **************************************************
598
 
        * TRANSQT:  Program to transform integrals from  *
 
615
        * TRANSQT2: Program to transform integrals from  *
599
616
        *           the SO basis to the MO basis.        *
600
617
        *                                                *
601
618
        *            Daniel, David, & Justin             *
602
 
        *                   Sept  1995                   *
603
619
        **************************************************
604
620
 
605
 
        Input Parameters:
 
621
 
 
622
        Input parameters:
606
623
        -----------------
607
 
        Wavefunction           =  CCSD_T
608
 
        Reference orbitals     =  RHF
609
 
        Backtrans              =  No
610
 
        Print MOs              =  No
611
 
        Freeze Core            = Yes
612
 
        Delete Restricted Docc =  No
613
 
        Do All TEI             = No
614
 
        Memory (Mbytes)        =  1000.0
615
 
        Max Buckets            =  199
616
 
        First Tmp File         =  150
617
 
        Presort File           =  41
618
 
        Source TEI File        =  33
619
 
        Opdm In File           =  73
620
 
        Opdm Out File          =  76
621
 
        Lag In File            =  75
622
 
        Keep Presort           =  No
623
 
        J File                 =  91
624
 
        Keep J                 =  No
625
 
        M File                 =  72
626
 
        Bare OEI file          =  35
627
 
        Frozen Core OEI file   =  35
628
 
        Sorted TEI file        =  72
629
 
        Delete TEI source file =  Yes
630
 
        Add TPDM Ref Part      =  No
631
 
        Do Bare OEI tranform   =  Yes
632
 
        Do FZC  OEI tranform   =  Yes
633
 
        Tolerance              =  1.0e-14
634
 
        Print Level            =  2
635
 
        Print TE Ints          =  No
636
 
        Print OE Ints          =  No
637
 
        Print Sorted TE Ints   =  No
638
 
        Print Sorted OE Ints   =  No
639
 
        Reorder MOs            =  No
640
 
        Check C Orthonormality =  No
641
 
        QRHF orbitals          =  No
642
 
        IVO orbitals           =  No
643
 
        Pitzer                 =  No
644
 
 
645
 
        Chkpt File Parameters:
646
 
        ------------------
647
 
        Number of irreps = 4
648
 
        Number of SOs    = 322
649
 
        Number of MOs    = 322
650
 
 
651
 
        Label   # SOs   # MOs   # FZDC  # DOCC  # SOCC  # VIRT  # FZVR
652
 
        -----   -----   -----   ------  ------  ------  ------  ------
653
 
         A1        110     110      4       10      0       100     0
654
 
         A2        54      54       0       1       0       53      0
655
 
         B1        86      86       1       4       0       82      0
656
 
         B2        72      72       0       3       0       69      0
657
 
 
658
 
        Nuclear Repulsion Energy    =       135.0921284884
659
 
        Total SCF Energy            =      -208.2159793502
660
 
 
661
 
        Reading one-electron integrals...done.
662
 
 
663
 
        Pre-sorting two-electron ints...
664
 
 
665
 
        Presort Yoshimine structure:
666
 
        bra_indices  =      52003
667
 
        ket_indices  =      52003
668
 
        bin size   =    1891950
669
 
        bins       =         22
670
 
        core loads =         22
671
 
        pq/bin     =       2363
672
 
        cutoff     =   1.00E-14
673
 
 
674
 
 
675
 
        Frozen core energy = -240.516601327389623
676
 
        Transforming two-electron ints...
677
 
 
678
 
        Half-transform Yoshimine structure:
679
 
        bra_indices  =      52003
680
 
        ket_indices  =      52003
681
 
        bin size   =    1891950
682
 
        bins       =         22
683
 
        core loads =         22
684
 
        pq/bin     =       2363
685
 
        cutoff     =   1.00E-14
686
 
 
687
 
        Sorting half-transformed integrals...
688
 
        Finished half-transform...
689
 
        Working on second half...
690
 
 
691
 
        Transformation finished.
692
 
        Two-electron integrals written to file72.
693
 
 
694
 
        Transforming one-electron integrals...
695
 
        One-electron integrals written to file 35.
696
 
        Frozen-core operator written to file 35.
697
 
******************************************************************************
698
 
tstop called on castor.giga.net
699
 
Mon Dec  9 23:59:52 2002
700
 
 
701
 
user time   =    1157.55 seconds
702
 
system time =     624.57 seconds
703
 
total time  =       2729 seconds
704
 
******************************************************************************
705
 
tstart called on castor.giga.net
706
 
Mon Dec  9 23:59:53 2002
 
624
        Wave function   =       CCSD_T
 
625
        Backtransform   =       No
 
626
        Print Level     =       2
 
627
        Print TEIs      =       No
 
628
        Reference wfn   =       RHF
 
629
        Derivative      =       None
 
630
        Delete TEI File =       Yes
 
631
        Memory (Mbytes) =       1000.0
 
632
        Cache Level     =       0
 
633
        Cache Type      =       LRU
 
634
        Chkpt Parameters:
 
635
        --------------------
 
636
        Number of irreps     = 4
 
637
        Number of SOs        = 322
 
638
        Number of MOs        = 322
 
639
        Number of active MOs = 317
 
640
 
 
641
        Label   # SOs   # FZDC  # DOCC  # SOCC  # VIRT  # FZVR
 
642
        -----   -----   ------  ------  ------  ------  ------
 
643
         A1        110      4       6       0       100     0
 
644
         A2        54       0       1       0       53      0
 
645
         B1        86       1       3       0       82      0
 
646
         B2        72       0       3       0       69      0
 
647
 
 
648
        Nuclear Rep. energy (chkpt) =    135.09212848841960
 
649
        SCF energy          (chkpt) =   -208.21597935020756
 
650
 
 
651
        Presorting SO-basis two-electron integrals.
 
652
        Sorting File: SO Ints (pq,rs) nbuckets = 6
 
653
        Frozen-core energy = -240.516601327490548
 
654
        Starting first half-transformation.
 
655
        h = 0; memfree         = 124945843
 
656
        h = 0; rows_per_bucket = 2263
 
657
        h = 0; rows_left       = 381
 
658
        h = 0; nbuckets        = 7
 
659
        h = 1; memfree         = 124952048
 
660
        h = 1; rows_per_bucket = 2574
 
661
        h = 1; rows_left       = 1836
 
662
        h = 1; nbuckets        = 5
 
663
        h = 2; memfree         = 124947508
 
664
        h = 2; rows_per_bucket = 2340
 
665
        h = 2; rows_left       = 1648
 
666
        h = 2; nbuckets        = 6
 
667
        h = 3; memfree         = 124950428
 
668
        h = 3; rows_per_bucket = 2486
 
669
        h = 3; rows_left       = 134
 
670
        h = 3; nbuckets        = 6
 
671
        Sorting half-transformed integrals.
 
672
        Starting second half-transformation.
 
673
        h = 0; memfree         = 124945843
 
674
        h = 0; rows_per_bucket = 2263
 
675
        h = 0; rows_left       = 2124
 
676
        h = 0; nbuckets        = 6
 
677
        h = 1; memfree         = 124952048
 
678
        h = 1; rows_per_bucket = 2574
 
679
        h = 1; rows_left       = 1548
 
680
        h = 1; nbuckets        = 5
 
681
        h = 2; memfree         = 124947508
 
682
        h = 2; rows_per_bucket = 2340
 
683
        h = 2; rows_left       = 1198
 
684
        h = 2; nbuckets        = 6
 
685
        h = 3; memfree         = 124950428
 
686
        h = 3; rows_per_bucket = 2486
 
687
        h = 3; rows_left       = 2278
 
688
        h = 3; nbuckets        = 5
 
689
        Two-electron integral transformation complete.
 
690
******************************************************************************
 
691
tstop called on augustus.chemistry.gatech.edu
 
692
Thu Mar 13 17:42:43 2008
 
693
 
 
694
user time   =    1592.59 seconds =      26.54 minutes
 
695
system time =     159.71 seconds =       2.66 minutes
 
696
total time  =       2018 seconds =      33.63 minutes
 
697
******************************************************************************
 
698
tstart called on augustus.chemistry.gatech.edu
 
699
Thu Mar 13 17:42:43 2008
707
700
 
708
701
 
709
702
                        **************************
715
708
 
716
709
        Input parameters:
717
710
        -----------------
718
 
        Reference wfn   =      RHF
719
 
        Derivative      =     None
720
 
        Memory (Mbytes) =    1000.0
721
 
        AO Basis        =       No
722
 
        Cache Level     =        2
723
 
        Cache Type      =      LRU
 
711
        Wave function   =       CCSD_T
 
712
        Reference wfn   =       RHF
 
713
        Derivative      =       None
 
714
        Memory (Mbytes) =       1000.0
 
715
        AO Basis        =       NONE
 
716
        Make (ab|cd)    =       True
 
717
        Cache Level     =       0
 
718
        Cache Type      =       LRU
 
719
        Local CC        =     No
724
720
 
725
721
 
726
722
        Chkpt Parameters:
736
732
         B1        86       1       3       0       82      0
737
733
         B2        72       0       3       0       69      0
738
734
 
739
 
        Nuclear Rep. energy (chkpt) =    135.09212848841958
740
 
        SCF energy          (chkpt) =   -208.21597935017695
741
 
        One-electron energy          =   -193.62642446515852
742
 
        Two-electron (AA) energy     =     40.44889741006610
743
 
        Two-electron (BB) energy     =     40.44889741006610
744
 
        Two-electron (AB) energy     =     50.38602054386489
745
 
        Two-electron energy          =     90.83491795393098
746
 
        Frozen-core energy (transqt) =   -240.51660132738962
747
 
        Reference energy             =   -208.21597935019759
748
 
******************************************************************************
749
 
tstop called on castor.giga.net
750
 
Tue Dec 10 01:09:15 2002
751
 
 
752
 
user time   =     515.72 seconds
753
 
system time =     823.69 seconds
754
 
total time  =       4162 seconds
755
 
******************************************************************************
756
 
tstart called on castor.giga.net
757
 
Tue Dec 10 01:09:15 2002
 
735
        Nuclear Rep. energy (chkpt) =    135.09212848841960
 
736
        SCF energy          (chkpt) =   -208.21597935020756
 
737
 
 
738
        Size of irrep 0 of <ab|cd> integrals:    590.198 (MW) /   4721.587 (MB)
 
739
        Size of irrep 1 of <ab|cd> integrals:    480.311 (MW) /   3842.488 (MB)
 
740
        Size of irrep 2 of <ab|cd> integrals:    562.354 (MW) /   4498.830 (MB)
 
741
        Size of irrep 3 of <ab|cd> integrals:    505.890 (MW) /   4047.121 (MB)
 
742
        Total:                                  2138.753 (MW) /  17110.027 (MB)
 
743
 
 
744
        Size of irrep 0 of <ia|bc> integrals:     26.869 (MW) /    214.953 (MB)
 
745
        Size of irrep 1 of <ia|bc> integrals:     19.089 (MW) /    152.711 (MB)
 
746
        Size of irrep 2 of <ia|bc> integrals:     24.188 (MW) /    193.506 (MB)
 
747
        Size of irrep 3 of <ia|bc> integrals:     21.480 (MW) /    171.839 (MB)
 
748
        Total:                                    91.626 (MW) /    733.009 (MB)
 
749
 
 
750
        Size of irrep 0 of tijab amplitudes:       1.336 (MW) /     10.689 (MB)
 
751
        Size of irrep 1 of tijab amplitudes:       0.657 (MW) /      5.260 (MB)
 
752
        Size of irrep 2 of tijab amplitudes:       0.996 (MW) /      7.968 (MB)
 
753
        Size of irrep 3 of tijab amplitudes:       0.945 (MW) /      7.557 (MB)
 
754
        Total:                                     3.934 (MW) /     31.474 (MB)
 
755
 
 
756
 
 
757
        Sorting File: A <ij|kl> nbuckets = 1
 
758
        Sorting File: B(+) <ab|cd> nbuckets = 9
 
759
        Sorting File: C <ia|jb> nbuckets = 1
 
760
        Sorting File: D <ij|ab> nbuckets = 1
 
761
        Sorting File: E <ai|jk> nbuckets = 1
 
762
        Sorting File: F <ia|bc> nbuckets = 1
 
763
        One-electron energy          =   -193.62642461528554
 
764
        Two-electron (AA) energy     =     40.44889747387565
 
765
        Two-electron (BB) energy     =     40.44889747387565
 
766
        Two-electron (AB) energy     =     50.38602063028084
 
767
        Two-electron energy          =     90.83491810415649
 
768
        Frozen-core energy (transqt) =   -240.51660132749055
 
769
        Reference energy             =   -208.21597935019997
 
770
******************************************************************************
 
771
tstop called on augustus.chemistry.gatech.edu
 
772
Thu Mar 13 17:55:21 2008
 
773
 
 
774
user time   =     199.60 seconds =       3.33 minutes
 
775
system time =     144.86 seconds =       2.41 minutes
 
776
total time  =        758 seconds =      12.63 minutes
 
777
******************************************************************************
 
778
tstart called on augustus.chemistry.gatech.edu
 
779
Thu Mar 13 17:55:21 2008
758
780
 
759
781
                        **************************
760
782
                        *                        *
762
784
                        *                        *
763
785
                        **************************
764
786
 
765
 
        Nuclear Rep. energy (chkpt)   =  135.092128488419576
766
 
        SCF energy          (chkpt)   = -208.215979350176951
767
 
        Reference energy    (file100) = -208.215979350197586
 
787
        Nuclear Rep. energy (chkpt)   =  135.092128488419604
 
788
        SCF energy          (chkpt)   = -208.215979350207562
 
789
        Reference energy    (file100) = -208.215979350199973
768
790
 
769
791
        Input parameters:
770
792
        -----------------
773
795
        Memory (Mbytes) =  1000.0
774
796
        Maxiter         =     50
775
797
        Convergence     = 1.0e-07
776
 
        Restart         =     No
 
798
        Restart         =     Yes
777
799
        DIIS            =     Yes
778
 
        Local CC        =     No
779
 
        AO Basis        =     No
780
 
        Cache Level     =    2
 
800
        AO Basis        =     NONE
 
801
        ABCD            =     NEW
 
802
        Cache Level     =    0
781
803
        Cache Type      =     LOW
782
804
        Print Level     =    2
 
805
        Num. of threads =     1
 
806
        # Amps to Print =    10
 
807
        Print MP2 Amps? =    No
 
808
        Analyze T2 Amps =    No
 
809
        Print Pair Ener =    No
 
810
        Local CC        =     No
783
811
 
784
 
                             Solving CCSD Equations
785
 
                             ----------------------
786
 
        Iter             Energy              RMS        T1Diag      D1Diag    New D1Diag
787
 
        ----     ---------------------    ---------   ----------  ----------  ----------
788
 
           0        -0.873607230076523    0.000e+00    0.000000    0.000000    0.000000
789
 
     F intermediates...complete
790
 
     T1 amplitudes  ...complete
791
 
     Wmbej          ...complete
792
 
     Z              ...complete
793
 
     Wmnij          ...complete
794
 
     <ij||ab> -> T2 ...complete
795
 
     F -> T2        ...complete
796
 
     Wmnij -> T2    ...complete
797
 
     <ab||cd> -> T2 ...complete
798
 
     Z -> T2        ...complete
799
 
     <ia||bc> -> T2 ...complete
800
 
     <ij||ka> -> T2 ...complete
801
 
     Wmbej -> T2    ...complete
802
 
     <ia||jb> -> T2 ...complete
803
 
     T2 amplitudes  ...complete
804
 
           1        -0.853033614414119    9.724e-02    0.012360    0.037812    0.037812
805
 
     F intermediates...complete
806
 
     T1 amplitudes  ...complete
807
 
     Wmbej          ...complete
808
 
     Z              ...complete
809
 
     Wmnij          ...complete
810
 
     <ij||ab> -> T2 ...complete
811
 
     F -> T2        ...complete
812
 
     Wmnij -> T2    ...complete
813
 
     <ab||cd> -> T2 ...complete
814
 
     Z -> T2        ...complete
815
 
     <ia||bc> -> T2 ...complete
816
 
     <ij||ka> -> T2 ...complete
817
 
     Wmbej -> T2    ...complete
818
 
     <ia||jb> -> T2 ...complete
819
 
     T2 amplitudes  ...complete
820
 
           2        -0.877934804760313    3.826e-02    0.011547    0.034095    0.034095
821
 
     F intermediates...complete
822
 
     T1 amplitudes  ...complete
823
 
     Wmbej          ...complete
824
 
     Z              ...complete
825
 
     Wmnij          ...complete
826
 
     <ij||ab> -> T2 ...complete
827
 
     F -> T2        ...complete
828
 
     Wmnij -> T2    ...complete
829
 
     <ab||cd> -> T2 ...complete
830
 
     Z -> T2        ...complete
831
 
     <ia||bc> -> T2 ...complete
832
 
     <ij||ka> -> T2 ...complete
833
 
     Wmbej -> T2    ...complete
834
 
     <ia||jb> -> T2 ...complete
835
 
     T2 amplitudes  ...complete
836
 
           3        -0.884322761019772    1.532e-02    0.013788    0.042729    0.042729
837
 
     F intermediates...complete
838
 
     T1 amplitudes  ...complete
839
 
     Wmbej          ...complete
840
 
     Z              ...complete
841
 
     Wmnij          ...complete
842
 
     <ij||ab> -> T2 ...complete
843
 
     F -> T2        ...complete
844
 
     Wmnij -> T2    ...complete
845
 
     <ab||cd> -> T2 ...complete
846
 
     Z -> T2        ...complete
847
 
     <ia||bc> -> T2 ...complete
848
 
     <ij||ka> -> T2 ...complete
849
 
     Wmbej -> T2    ...complete
850
 
     <ia||jb> -> T2 ...complete
851
 
     T2 amplitudes  ...complete
852
 
           4        -0.884186509831950    5.035e-03    0.014283    0.044435    0.044435
853
 
     F intermediates...complete
854
 
     T1 amplitudes  ...complete
855
 
     Wmbej          ...complete
856
 
     Z              ...complete
857
 
     Wmnij          ...complete
858
 
     <ij||ab> -> T2 ...complete
859
 
     F -> T2        ...complete
860
 
     Wmnij -> T2    ...complete
861
 
     <ab||cd> -> T2 ...complete
862
 
     Z -> T2        ...complete
863
 
     <ia||bc> -> T2 ...complete
864
 
     <ij||ka> -> T2 ...complete
865
 
     Wmbej -> T2    ...complete
866
 
     <ia||jb> -> T2 ...complete
867
 
     T2 amplitudes  ...complete
868
 
           5        -0.884205015555714    3.013e-03    0.014580    0.045716    0.045716
869
 
     F intermediates...complete
870
 
     T1 amplitudes  ...complete
871
 
     Wmbej          ...complete
872
 
     Z              ...complete
873
 
     Wmnij          ...complete
874
 
     <ij||ab> -> T2 ...complete
875
 
     F -> T2        ...complete
876
 
     Wmnij -> T2    ...complete
877
 
     <ab||cd> -> T2 ...complete
878
 
     Z -> T2        ...complete
879
 
     <ia||bc> -> T2 ...complete
880
 
     <ij||ka> -> T2 ...complete
881
 
     Wmbej -> T2    ...complete
882
 
     <ia||jb> -> T2 ...complete
883
 
     T2 amplitudes  ...complete
884
 
           6        -0.884298525778352    1.386e-03    0.014788    0.046701    0.046701
885
 
     F intermediates...complete
886
 
     T1 amplitudes  ...complete
887
 
     Wmbej          ...complete
888
 
     Z              ...complete
889
 
     Wmnij          ...complete
890
 
     <ij||ab> -> T2 ...complete
891
 
     F -> T2        ...complete
892
 
     Wmnij -> T2    ...complete
893
 
     <ab||cd> -> T2 ...complete
894
 
     Z -> T2        ...complete
895
 
     <ia||bc> -> T2 ...complete
896
 
     <ij||ka> -> T2 ...complete
897
 
     Wmbej -> T2    ...complete
898
 
     <ia||jb> -> T2 ...complete
899
 
     T2 amplitudes  ...complete
900
 
           7        -0.884296888831982    7.486e-04    0.014869    0.047086    0.047086
901
 
     F intermediates...complete
902
 
     T1 amplitudes  ...complete
903
 
     Wmbej          ...complete
904
 
     Z              ...complete
905
 
     Wmnij          ...complete
906
 
     <ij||ab> -> T2 ...complete
907
 
     F -> T2        ...complete
908
 
     Wmnij -> T2    ...complete
909
 
     <ab||cd> -> T2 ...complete
910
 
     Z -> T2        ...complete
911
 
     <ia||bc> -> T2 ...complete
912
 
     <ij||ka> -> T2 ...complete
913
 
     Wmbej -> T2    ...complete
914
 
     <ia||jb> -> T2 ...complete
915
 
     T2 amplitudes  ...complete
916
 
           8        -0.884281311888015    4.526e-04    0.014913    0.047289    0.047289
917
 
     F intermediates...complete
918
 
     T1 amplitudes  ...complete
919
 
     Wmbej          ...complete
920
 
     Z              ...complete
921
 
     Wmnij          ...complete
922
 
     <ij||ab> -> T2 ...complete
923
 
     F -> T2        ...complete
924
 
     Wmnij -> T2    ...complete
925
 
     <ab||cd> -> T2 ...complete
926
 
     Z -> T2        ...complete
927
 
     <ia||bc> -> T2 ...complete
928
 
     <ij||ka> -> T2 ...complete
929
 
     Wmbej -> T2    ...complete
930
 
     <ia||jb> -> T2 ...complete
931
 
     T2 amplitudes  ...complete
932
 
           9        -0.884283038619179    1.895e-04    0.014933    0.047381    0.047381
933
 
     F intermediates...complete
934
 
     T1 amplitudes  ...complete
935
 
     Wmbej          ...complete
936
 
     Z              ...complete
937
 
     Wmnij          ...complete
938
 
     <ij||ab> -> T2 ...complete
939
 
     F -> T2        ...complete
940
 
     Wmnij -> T2    ...complete
941
 
     <ab||cd> -> T2 ...complete
942
 
     Z -> T2        ...complete
943
 
     <ia||bc> -> T2 ...complete
944
 
     <ij||ka> -> T2 ...complete
945
 
     Wmbej -> T2    ...complete
946
 
     <ia||jb> -> T2 ...complete
947
 
     T2 amplitudes  ...complete
948
 
          10        -0.884284802275328    9.739e-05    0.014939    0.047396    0.047396
949
 
     F intermediates...complete
950
 
     T1 amplitudes  ...complete
951
 
     Wmbej          ...complete
952
 
     Z              ...complete
953
 
     Wmnij          ...complete
954
 
     <ij||ab> -> T2 ...complete
955
 
     F -> T2        ...complete
956
 
     Wmnij -> T2    ...complete
957
 
     <ab||cd> -> T2 ...complete
958
 
     Z -> T2        ...complete
959
 
     <ia||bc> -> T2 ...complete
960
 
     <ij||ka> -> T2 ...complete
961
 
     Wmbej -> T2    ...complete
962
 
     <ia||jb> -> T2 ...complete
963
 
     T2 amplitudes  ...complete
964
 
          11        -0.884281830703844    4.414e-05    0.014941    0.047397    0.047397
965
 
     F intermediates...complete
966
 
     T1 amplitudes  ...complete
967
 
     Wmbej          ...complete
968
 
     Z              ...complete
969
 
     Wmnij          ...complete
970
 
     <ij||ab> -> T2 ...complete
971
 
     F -> T2        ...complete
972
 
     Wmnij -> T2    ...complete
973
 
     <ab||cd> -> T2 ...complete
974
 
     Z -> T2        ...complete
975
 
     <ia||bc> -> T2 ...complete
976
 
     <ij||ka> -> T2 ...complete
977
 
     Wmbej -> T2    ...complete
978
 
     <ia||jb> -> T2 ...complete
979
 
     T2 amplitudes  ...complete
980
 
          12        -0.884281418973579    1.938e-05    0.014940    0.047391    0.047391
981
 
     F intermediates...complete
982
 
     T1 amplitudes  ...complete
983
 
     Wmbej          ...complete
984
 
     Z              ...complete
985
 
     Wmnij          ...complete
986
 
     <ij||ab> -> T2 ...complete
987
 
     F -> T2        ...complete
988
 
     Wmnij -> T2    ...complete
989
 
     <ab||cd> -> T2 ...complete
990
 
     Z -> T2        ...complete
991
 
     <ia||bc> -> T2 ...complete
992
 
     <ij||ka> -> T2 ...complete
993
 
     Wmbej -> T2    ...complete
994
 
     <ia||jb> -> T2 ...complete
995
 
     T2 amplitudes  ...complete
996
 
          13        -0.884280856458614    1.041e-05    0.014940    0.047388    0.047388
997
 
     F intermediates...complete
998
 
     T1 amplitudes  ...complete
999
 
     Wmbej          ...complete
1000
 
     Z              ...complete
1001
 
     Wmnij          ...complete
1002
 
     <ij||ab> -> T2 ...complete
1003
 
     F -> T2        ...complete
1004
 
     Wmnij -> T2    ...complete
1005
 
     <ab||cd> -> T2 ...complete
1006
 
     Z -> T2        ...complete
1007
 
     <ia||bc> -> T2 ...complete
1008
 
     <ij||ka> -> T2 ...complete
1009
 
     Wmbej -> T2    ...complete
1010
 
     <ia||jb> -> T2 ...complete
1011
 
     T2 amplitudes  ...complete
1012
 
          14        -0.884280570225034    4.539e-06    0.014940    0.047387    0.047387
1013
 
     F intermediates...complete
1014
 
     T1 amplitudes  ...complete
1015
 
     Wmbej          ...complete
1016
 
     Z              ...complete
1017
 
     Wmnij          ...complete
1018
 
     <ij||ab> -> T2 ...complete
1019
 
     F -> T2        ...complete
1020
 
     Wmnij -> T2    ...complete
1021
 
     <ab||cd> -> T2 ...complete
1022
 
     Z -> T2        ...complete
1023
 
     <ia||bc> -> T2 ...complete
1024
 
     <ij||ka> -> T2 ...complete
1025
 
     Wmbej -> T2    ...complete
1026
 
     <ia||jb> -> T2 ...complete
1027
 
     T2 amplitudes  ...complete
1028
 
          15        -0.884280533353509    2.159e-06    0.014940    0.047386    0.047386
1029
 
     F intermediates...complete
1030
 
     T1 amplitudes  ...complete
1031
 
     Wmbej          ...complete
1032
 
     Z              ...complete
1033
 
     Wmnij          ...complete
1034
 
     <ij||ab> -> T2 ...complete
1035
 
     F -> T2        ...complete
1036
 
     Wmnij -> T2    ...complete
1037
 
     <ab||cd> -> T2 ...complete
1038
 
     Z -> T2        ...complete
1039
 
     <ia||bc> -> T2 ...complete
1040
 
     <ij||ka> -> T2 ...complete
1041
 
     Wmbej -> T2    ...complete
1042
 
     <ia||jb> -> T2 ...complete
1043
 
     T2 amplitudes  ...complete
1044
 
          16        -0.884280525552961    1.128e-06    0.014940    0.047385    0.047385
1045
 
     F intermediates...complete
1046
 
     T1 amplitudes  ...complete
1047
 
     Wmbej          ...complete
1048
 
     Z              ...complete
1049
 
     Wmnij          ...complete
1050
 
     <ij||ab> -> T2 ...complete
1051
 
     F -> T2        ...complete
1052
 
     Wmnij -> T2    ...complete
1053
 
     <ab||cd> -> T2 ...complete
1054
 
     Z -> T2        ...complete
1055
 
     <ia||bc> -> T2 ...complete
1056
 
     <ij||ka> -> T2 ...complete
1057
 
     Wmbej -> T2    ...complete
1058
 
     <ia||jb> -> T2 ...complete
1059
 
     T2 amplitudes  ...complete
1060
 
          17        -0.884280516823610    5.713e-07    0.014940    0.047385    0.047385
1061
 
     F intermediates...complete
1062
 
     T1 amplitudes  ...complete
1063
 
     Wmbej          ...complete
1064
 
     Z              ...complete
1065
 
     Wmnij          ...complete
1066
 
     <ij||ab> -> T2 ...complete
1067
 
     F -> T2        ...complete
1068
 
     Wmnij -> T2    ...complete
1069
 
     <ab||cd> -> T2 ...complete
1070
 
     Z -> T2        ...complete
1071
 
     <ia||bc> -> T2 ...complete
1072
 
     <ij||ka> -> T2 ...complete
1073
 
     Wmbej -> T2    ...complete
1074
 
     <ia||jb> -> T2 ...complete
1075
 
     T2 amplitudes  ...complete
1076
 
          18        -0.884280514581693    2.788e-07    0.014940    0.047385    0.047385
1077
 
     F intermediates...complete
1078
 
     T1 amplitudes  ...complete
1079
 
     Wmbej          ...complete
1080
 
     Z              ...complete
1081
 
     Wmnij          ...complete
1082
 
     <ij||ab> -> T2 ...complete
1083
 
     F -> T2        ...complete
1084
 
     Wmnij -> T2    ...complete
1085
 
     <ab||cd> -> T2 ...complete
1086
 
     Z -> T2        ...complete
1087
 
     <ia||bc> -> T2 ...complete
1088
 
     <ij||ka> -> T2 ...complete
1089
 
     Wmbej -> T2    ...complete
1090
 
     <ia||jb> -> T2 ...complete
1091
 
     T2 amplitudes  ...complete
1092
 
          19        -0.884280514762298    1.232e-07    0.014940    0.047385    0.047385
1093
 
     F intermediates...complete
1094
 
     T1 amplitudes  ...complete
1095
 
     Wmbej          ...complete
1096
 
     Z              ...complete
1097
 
     Wmnij          ...complete
1098
 
     <ij||ab> -> T2 ...complete
1099
 
     F -> T2        ...complete
1100
 
     Wmnij -> T2    ...complete
1101
 
     <ab||cd> -> T2 ...complete
1102
 
     Z -> T2        ...complete
1103
 
     <ia||bc> -> T2 ...complete
1104
 
     <ij||ka> -> T2 ...complete
1105
 
     Wmbej -> T2    ...complete
1106
 
     <ia||jb> -> T2 ...complete
1107
 
     T2 amplitudes  ...complete
1108
 
          20        -0.884280513940928    6.470e-08    0.014940    0.047385    0.047385
 
812
                    Solving CC Amplitude Equations
 
813
                    ------------------------------
 
814
  Iter             Energy              RMS        T1Diag      D1Diag    New D1Diag
 
815
  ----     ---------------------    ---------   ----------  ----------  ----------
 
816
     0        -0.873607223999641    0.000e+00    0.000000    0.000000    0.000000
 
817
     F intermediates...complete
 
818
     T1 amplitudes  ...complete
 
819
     Wmbej          ...complete
 
820
     Z              ...complete
 
821
     Wmnij          ...complete
 
822
     <ij||ab> -> T2 ...complete
 
823
     F -> T2        ...complete
 
824
     Wmnij -> T2    ...complete
 
825
     <ab||cd> -> T2 ...complete
 
826
     Z -> T2        ...complete
 
827
     <ia||bc> -> T2 ...complete
 
828
     <ij||ka> -> T2 ...complete
 
829
     Wmbej -> T2    ...complete
 
830
     <ia||jb> -> T2 ...complete
 
831
     T2 amplitudes  ...complete
 
832
     1        -0.853033612414147    9.724e-02    0.012360    0.037812    0.037812
 
833
     F intermediates...complete
 
834
     T1 amplitudes  ...complete
 
835
     Wmbej          ...complete
 
836
     Z              ...complete
 
837
     Wmnij          ...complete
 
838
     <ij||ab> -> T2 ...complete
 
839
     F -> T2        ...complete
 
840
     Wmnij -> T2    ...complete
 
841
     <ab||cd> -> T2 ...complete
 
842
     Z -> T2        ...complete
 
843
     <ia||bc> -> T2 ...complete
 
844
     <ij||ka> -> T2 ...complete
 
845
     Wmbej -> T2    ...complete
 
846
     <ia||jb> -> T2 ...complete
 
847
     T2 amplitudes  ...complete
 
848
     2        -0.877934803654300    3.826e-02    0.011547    0.034095    0.034095
 
849
     F intermediates...complete
 
850
     T1 amplitudes  ...complete
 
851
     Wmbej          ...complete
 
852
     Z              ...complete
 
853
     Wmnij          ...complete
 
854
     <ij||ab> -> T2 ...complete
 
855
     F -> T2        ...complete
 
856
     Wmnij -> T2    ...complete
 
857
     <ab||cd> -> T2 ...complete
 
858
     Z -> T2        ...complete
 
859
     <ia||bc> -> T2 ...complete
 
860
     <ij||ka> -> T2 ...complete
 
861
     Wmbej -> T2    ...complete
 
862
     <ia||jb> -> T2 ...complete
 
863
     T2 amplitudes  ...complete
 
864
     3        -0.884322760341975    1.532e-02    0.013788    0.042729    0.042729
 
865
     F intermediates...complete
 
866
     T1 amplitudes  ...complete
 
867
     Wmbej          ...complete
 
868
     Z              ...complete
 
869
     Wmnij          ...complete
 
870
     <ij||ab> -> T2 ...complete
 
871
     F -> T2        ...complete
 
872
     Wmnij -> T2    ...complete
 
873
     <ab||cd> -> T2 ...complete
 
874
     Z -> T2        ...complete
 
875
     <ia||bc> -> T2 ...complete
 
876
     <ij||ka> -> T2 ...complete
 
877
     Wmbej -> T2    ...complete
 
878
     <ia||jb> -> T2 ...complete
 
879
     T2 amplitudes  ...complete
 
880
     4        -0.884186508877377    5.035e-03    0.014283    0.044435    0.044435
 
881
     F intermediates...complete
 
882
     T1 amplitudes  ...complete
 
883
     Wmbej          ...complete
 
884
     Z              ...complete
 
885
     Wmnij          ...complete
 
886
     <ij||ab> -> T2 ...complete
 
887
     F -> T2        ...complete
 
888
     Wmnij -> T2    ...complete
 
889
     <ab||cd> -> T2 ...complete
 
890
     Z -> T2        ...complete
 
891
     <ia||bc> -> T2 ...complete
 
892
     <ij||ka> -> T2 ...complete
 
893
     Wmbej -> T2    ...complete
 
894
     <ia||jb> -> T2 ...complete
 
895
     T2 amplitudes  ...complete
 
896
     5        -0.884205014477687    3.013e-03    0.014581    0.045716    0.045716
 
897
     F intermediates...complete
 
898
     T1 amplitudes  ...complete
 
899
     Wmbej          ...complete
 
900
     Z              ...complete
 
901
     Wmnij          ...complete
 
902
     <ij||ab> -> T2 ...complete
 
903
     F -> T2        ...complete
 
904
     Wmnij -> T2    ...complete
 
905
     <ab||cd> -> T2 ...complete
 
906
     Z -> T2        ...complete
 
907
     <ia||bc> -> T2 ...complete
 
908
     <ij||ka> -> T2 ...complete
 
909
     Wmbej -> T2    ...complete
 
910
     <ia||jb> -> T2 ...complete
 
911
     T2 amplitudes  ...complete
 
912
     6        -0.884298524690560    1.386e-03    0.014788    0.046702    0.046702
 
913
     F intermediates...complete
 
914
     T1 amplitudes  ...complete
 
915
     Wmbej          ...complete
 
916
     Z              ...complete
 
917
     Wmnij          ...complete
 
918
     <ij||ab> -> T2 ...complete
 
919
     F -> T2        ...complete
 
920
     Wmnij -> T2    ...complete
 
921
     <ab||cd> -> T2 ...complete
 
922
     Z -> T2        ...complete
 
923
     <ia||bc> -> T2 ...complete
 
924
     <ij||ka> -> T2 ...complete
 
925
     Wmbej -> T2    ...complete
 
926
     <ia||jb> -> T2 ...complete
 
927
     T2 amplitudes  ...complete
 
928
     7        -0.884296887636471    7.486e-04    0.014869    0.047086    0.047086
 
929
     F intermediates...complete
 
930
     T1 amplitudes  ...complete
 
931
     Wmbej          ...complete
 
932
     Z              ...complete
 
933
     Wmnij          ...complete
 
934
     <ij||ab> -> T2 ...complete
 
935
     F -> T2        ...complete
 
936
     Wmnij -> T2    ...complete
 
937
     <ab||cd> -> T2 ...complete
 
938
     Z -> T2        ...complete
 
939
     <ia||bc> -> T2 ...complete
 
940
     <ij||ka> -> T2 ...complete
 
941
     Wmbej -> T2    ...complete
 
942
     <ia||jb> -> T2 ...complete
 
943
     T2 amplitudes  ...complete
 
944
     8        -0.884281310620182    4.526e-04    0.014913    0.047289    0.047289
 
945
     F intermediates...complete
 
946
     T1 amplitudes  ...complete
 
947
     Wmbej          ...complete
 
948
     Z              ...complete
 
949
     Wmnij          ...complete
 
950
     <ij||ab> -> T2 ...complete
 
951
     F -> T2        ...complete
 
952
     Wmnij -> T2    ...complete
 
953
     <ab||cd> -> T2 ...complete
 
954
     Z -> T2        ...complete
 
955
     <ia||bc> -> T2 ...complete
 
956
     <ij||ka> -> T2 ...complete
 
957
     Wmbej -> T2    ...complete
 
958
     <ia||jb> -> T2 ...complete
 
959
     T2 amplitudes  ...complete
 
960
     9        -0.884283037357031    1.895e-04    0.014933    0.047382    0.047382
 
961
     F intermediates...complete
 
962
     T1 amplitudes  ...complete
 
963
     Wmbej          ...complete
 
964
     Z              ...complete
 
965
     Wmnij          ...complete
 
966
     <ij||ab> -> T2 ...complete
 
967
     F -> T2        ...complete
 
968
     Wmnij -> T2    ...complete
 
969
     <ab||cd> -> T2 ...complete
 
970
     Z -> T2        ...complete
 
971
     <ia||bc> -> T2 ...complete
 
972
     <ij||ka> -> T2 ...complete
 
973
     Wmbej -> T2    ...complete
 
974
     <ia||jb> -> T2 ...complete
 
975
     T2 amplitudes  ...complete
 
976
    10        -0.884284801011004    9.739e-05    0.014939    0.047396    0.047396
 
977
     F intermediates...complete
 
978
     T1 amplitudes  ...complete
 
979
     Wmbej          ...complete
 
980
     Z              ...complete
 
981
     Wmnij          ...complete
 
982
     <ij||ab> -> T2 ...complete
 
983
     F -> T2        ...complete
 
984
     Wmnij -> T2    ...complete
 
985
     <ab||cd> -> T2 ...complete
 
986
     Z -> T2        ...complete
 
987
     <ia||bc> -> T2 ...complete
 
988
     <ij||ka> -> T2 ...complete
 
989
     Wmbej -> T2    ...complete
 
990
     <ia||jb> -> T2 ...complete
 
991
     T2 amplitudes  ...complete
 
992
    11        -0.884281829439353    4.414e-05    0.014941    0.047397    0.047397
 
993
     F intermediates...complete
 
994
     T1 amplitudes  ...complete
 
995
     Wmbej          ...complete
 
996
     Z              ...complete
 
997
     Wmnij          ...complete
 
998
     <ij||ab> -> T2 ...complete
 
999
     F -> T2        ...complete
 
1000
     Wmnij -> T2    ...complete
 
1001
     <ab||cd> -> T2 ...complete
 
1002
     Z -> T2        ...complete
 
1003
     <ia||bc> -> T2 ...complete
 
1004
     <ij||ka> -> T2 ...complete
 
1005
     Wmbej -> T2    ...complete
 
1006
     <ia||jb> -> T2 ...complete
 
1007
     T2 amplitudes  ...complete
 
1008
    12        -0.884281417709839    1.938e-05    0.014940    0.047391    0.047391
 
1009
     F intermediates...complete
 
1010
     T1 amplitudes  ...complete
 
1011
     Wmbej          ...complete
 
1012
     Z              ...complete
 
1013
     Wmnij          ...complete
 
1014
     <ij||ab> -> T2 ...complete
 
1015
     F -> T2        ...complete
 
1016
     Wmnij -> T2    ...complete
 
1017
     <ab||cd> -> T2 ...complete
 
1018
     Z -> T2        ...complete
 
1019
     <ia||bc> -> T2 ...complete
 
1020
     <ij||ka> -> T2 ...complete
 
1021
     Wmbej -> T2    ...complete
 
1022
     <ia||jb> -> T2 ...complete
 
1023
     T2 amplitudes  ...complete
 
1024
    13        -0.884280855194313    1.041e-05    0.014940    0.047388    0.047388
 
1025
     F intermediates...complete
 
1026
     T1 amplitudes  ...complete
 
1027
     Wmbej          ...complete
 
1028
     Z              ...complete
 
1029
     Wmnij          ...complete
 
1030
     <ij||ab> -> T2 ...complete
 
1031
     F -> T2        ...complete
 
1032
     Wmnij -> T2    ...complete
 
1033
     <ab||cd> -> T2 ...complete
 
1034
     Z -> T2        ...complete
 
1035
     <ia||bc> -> T2 ...complete
 
1036
     <ij||ka> -> T2 ...complete
 
1037
     Wmbej -> T2    ...complete
 
1038
     <ia||jb> -> T2 ...complete
 
1039
     T2 amplitudes  ...complete
 
1040
    14        -0.884280568960187    4.539e-06    0.014940    0.047387    0.047387
 
1041
     F intermediates...complete
 
1042
     T1 amplitudes  ...complete
 
1043
     Wmbej          ...complete
 
1044
     Z              ...complete
 
1045
     Wmnij          ...complete
 
1046
     <ij||ab> -> T2 ...complete
 
1047
     F -> T2        ...complete
 
1048
     Wmnij -> T2    ...complete
 
1049
     <ab||cd> -> T2 ...complete
 
1050
     Z -> T2        ...complete
 
1051
     <ia||bc> -> T2 ...complete
 
1052
     <ij||ka> -> T2 ...complete
 
1053
     Wmbej -> T2    ...complete
 
1054
     <ia||jb> -> T2 ...complete
 
1055
     T2 amplitudes  ...complete
 
1056
    15        -0.884280532088432    2.159e-06    0.014940    0.047386    0.047386
 
1057
     F intermediates...complete
 
1058
     T1 amplitudes  ...complete
 
1059
     Wmbej          ...complete
 
1060
     Z              ...complete
 
1061
     Wmnij          ...complete
 
1062
     <ij||ab> -> T2 ...complete
 
1063
     F -> T2        ...complete
 
1064
     Wmnij -> T2    ...complete
 
1065
     <ab||cd> -> T2 ...complete
 
1066
     Z -> T2        ...complete
 
1067
     <ia||bc> -> T2 ...complete
 
1068
     <ij||ka> -> T2 ...complete
 
1069
     Wmbej -> T2    ...complete
 
1070
     <ia||jb> -> T2 ...complete
 
1071
     T2 amplitudes  ...complete
 
1072
    16        -0.884280524287808    1.128e-06    0.014940    0.047385    0.047385
 
1073
     F intermediates...complete
 
1074
     T1 amplitudes  ...complete
 
1075
     Wmbej          ...complete
 
1076
     Z              ...complete
 
1077
     Wmnij          ...complete
 
1078
     <ij||ab> -> T2 ...complete
 
1079
     F -> T2        ...complete
 
1080
     Wmnij -> T2    ...complete
 
1081
     <ab||cd> -> T2 ...complete
 
1082
     Z -> T2        ...complete
 
1083
     <ia||bc> -> T2 ...complete
 
1084
     <ij||ka> -> T2 ...complete
 
1085
     Wmbej -> T2    ...complete
 
1086
     <ia||jb> -> T2 ...complete
 
1087
     T2 amplitudes  ...complete
 
1088
    17        -0.884280515558417    5.713e-07    0.014940    0.047385    0.047385
 
1089
     F intermediates...complete
 
1090
     T1 amplitudes  ...complete
 
1091
     Wmbej          ...complete
 
1092
     Z              ...complete
 
1093
     Wmnij          ...complete
 
1094
     <ij||ab> -> T2 ...complete
 
1095
     F -> T2        ...complete
 
1096
     Wmnij -> T2    ...complete
 
1097
     <ab||cd> -> T2 ...complete
 
1098
     Z -> T2        ...complete
 
1099
     <ia||bc> -> T2 ...complete
 
1100
     <ij||ka> -> T2 ...complete
 
1101
     Wmbej -> T2    ...complete
 
1102
     <ia||jb> -> T2 ...complete
 
1103
     T2 amplitudes  ...complete
 
1104
    18        -0.884280513316516    2.788e-07    0.014940    0.047385    0.047385
 
1105
     F intermediates...complete
 
1106
     T1 amplitudes  ...complete
 
1107
     Wmbej          ...complete
 
1108
     Z              ...complete
 
1109
     Wmnij          ...complete
 
1110
     <ij||ab> -> T2 ...complete
 
1111
     F -> T2        ...complete
 
1112
     Wmnij -> T2    ...complete
 
1113
     <ab||cd> -> T2 ...complete
 
1114
     Z -> T2        ...complete
 
1115
     <ia||bc> -> T2 ...complete
 
1116
     <ij||ka> -> T2 ...complete
 
1117
     Wmbej -> T2    ...complete
 
1118
     <ia||jb> -> T2 ...complete
 
1119
     T2 amplitudes  ...complete
 
1120
    19        -0.884280513497098    1.232e-07    0.014940    0.047385    0.047385
 
1121
     F intermediates...complete
 
1122
     T1 amplitudes  ...complete
 
1123
     Wmbej          ...complete
 
1124
     Z              ...complete
 
1125
     Wmnij          ...complete
 
1126
     <ij||ab> -> T2 ...complete
 
1127
     F -> T2        ...complete
 
1128
     Wmnij -> T2    ...complete
 
1129
     <ab||cd> -> T2 ...complete
 
1130
     Z -> T2        ...complete
 
1131
     <ia||bc> -> T2 ...complete
 
1132
     <ij||ka> -> T2 ...complete
 
1133
     Wmbej -> T2    ...complete
 
1134
     <ia||jb> -> T2 ...complete
 
1135
     T2 amplitudes  ...complete
 
1136
    20        -0.884280512675734    6.470e-08    0.014940    0.047385    0.047385
1109
1137
 
1110
1138
        Iterations converged.
1111
1139
 
1112
 
        SCF energy       (chkpt)   = -208.215979350176951
1113
 
        Reference energy (file100) = -208.215979350197586
1114
 
        CCSD correlation energy    =   -0.884280513940928
1115
 
        Total CCSD energy          = -209.100259864138508
1116
 
 
1117
 
******************************************************************************
1118
 
tstop called on castor.giga.net
1119
 
Tue Dec 10 06:46:42 2002
1120
 
 
1121
 
user time   =    4297.98 seconds
1122
 
system time =    2764.69 seconds
1123
 
total time  =      20247 seconds
1124
 
******************************************************************************
1125
 
tstart called on castor.giga.net
1126
 
Tue Dec 10 06:46:42 2002
 
1140
 
 
1141
        Largest TIA Amplitudes:
 
1142
                 11 241        -0.0268903710
 
1143
                 12 237         0.0168896851
 
1144
                 11 244        -0.0168067142
 
1145
                 12 235         0.0151405501
 
1146
                 12 241         0.0140930791
 
1147
                 11 243        -0.0136987648
 
1148
                 11 239         0.0120606128
 
1149
                  8 159        -0.0102036337
 
1150
                 11 242         0.0092150625
 
1151
                  9 164         0.0088632421
 
1152
 
 
1153
        Largest TIjAb Amplitudes:
 
1154
          9   9 160 160        -0.0442920261
 
1155
         12  12 241 241        -0.0339184823
 
1156
         11  11 241 241        -0.0266138932
 
1157
          5   5 167 167        -0.0265122538
 
1158
          9   9 159 160        -0.0255223291
 
1159
          9   9 160 159        -0.0255223291
 
1160
          8   8 160 160        -0.0234526026
 
1161
          9  12 160 241         0.0217363569
 
1162
         12   9 241 160         0.0217363569
 
1163
          8   9 160 171         0.0173721742
 
1164
 
 
1165
        SCF energy       (chkpt)   = -208.215979350207562
 
1166
        Reference energy (file100) = -208.215979350199973
 
1167
        MP2 correlation energy     =   -0.873607223999641
 
1168
      * MP2 total energy           = -209.089586574199615
 
1169
        CCSD correlation energy    =   -0.884280512675734
 
1170
      * CCSD total energy          = -209.100259862875703
 
1171
 
 
1172
******************************************************************************
 
1173
tstop called on augustus.chemistry.gatech.edu
 
1174
Thu Mar 13 19:21:38 2008
 
1175
 
 
1176
user time   =    3152.66 seconds =      52.54 minutes
 
1177
system time =     579.48 seconds =       9.66 minutes
 
1178
total time  =       5177 seconds =      86.28 minutes
 
1179
******************************************************************************
 
1180
tstart called on augustus.chemistry.gatech.edu
 
1181
Thu Mar 13 19:21:39 2008
1127
1182
 
1128
1183
                        **************************
1129
1184
                        *                        *
1131
1186
                        *                        *
1132
1187
                        **************************
1133
1188
 
1134
 
        Nuclear Rep. energy (chkpt)   =  135.092128488419576
1135
 
        SCF energy          (chkpt)   = -208.215979350176951
1136
 
        Reference energy    (file100) = -208.215979350197586
1137
 
        CCSD energy         (file100) =   -0.884280513940928
1138
 
        Total CCSD energy   (file100) = -209.100259864138508
 
1189
 
 
1190
        Wave function   =    CCSD_T
 
1191
        Reference wfn   =      RHF
 
1192
 
 
1193
        Nuclear Rep. energy (chkpt)   =  135.092128488419604
 
1194
        SCF energy          (chkpt)   = -208.215979350207562
 
1195
        Reference energy    (file100) = -208.215979350199973
 
1196
        CCSD energy         (file100) =   -0.884280512675734
 
1197
        Total CCSD energy   (file100) = -209.100259862875703
1139
1198
 
1140
1199
        Number of ijk index combinations: 455
1141
1200
 
1142
 
        (T) energy                    =   -0.048772959691467
1143
 
        Total CCSD(T) energy          = -209.149032823829970
 
1201
        (T) energy                    =   -0.048772959402886
 
1202
      * CCSD(T) total energy          = -209.149032822278599
1144
1203
 
1145
1204
******************************************************************************
1146
 
tstop called on castor.giga.net
1147
 
Tue Dec 10 08:49:16 2002
1148
 
 
1149
 
user time   =    5129.52 seconds
1150
 
system time =     986.76 seconds
1151
 
total time  =       7354 seconds
 
1205
tstop called on augustus.chemistry.gatech.edu
 
1206
Thu Mar 13 22:52:46 2008
 
1207
 
 
1208
user time   =   12502.02 seconds =     208.37 minutes
 
1209
system time =     159.93 seconds =       2.67 minutes
 
1210
total time  =      12667 seconds =     211.12 minutes
 
1211
 
 
1212
                          --------------------------
 
1213
                          PSI3 Computation Completed
 
1214
                          --------------------------
 
1215
 
 
1216
PSI3 stopped on augustus.chemistry.gatech.edu at Thu Mar 13 22:52:59 2008
 
1217
 
 
1218
Total PSI3 wall time      20925 seconds =     348.75 minutes
 
1219
******************************************************************************
 
 
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