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******************************************************************************
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tstart called on orion.chem.vt.edu
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Sat Mar 8 12:53:24 2003
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PSI3 started on augustus.chemistry.gatech.edu at Wed Mar 12 18:11:06 2008
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-----------------------------------------------------------------------
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 ROHF CCSD energy computation.
14
Using the user provided execution list from 'exec'.
16
The following programs will be executed:
26
******************************************************************************
27
tstart called on augustus.chemistry.gatech.edu
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Wed Mar 12 18:11:06 2008
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34
LABEL = cc-pVDZ ROHF CN
39
Parsed basis sets from /theoryfs/ds/home/ashley/psi3/lib/pbasis.dat
40
Coordinates after reading z-matrices
44
1 0.0000000 0.0000000 0.0000000
45
2 0.0000000 0.0000000 2.2204280
15
47
-Geometry before Center-of-Mass shift (a.u.):
17
49
------------ ----------------- ----------------- -----------------
113
145
-Unique atoms in the canonical coordinate system (a.u.):
115
147
------------ ----------------- ----------------- -----------------
116
CARBON 0.000000000000 0.000000000000 1.195736246924
117
NITROGEN 0.000000000000 0.000000000000 -1.024691789657
148
CARBON 0.000000000000 0.000000000000 -1.195736246907
149
NITROGEN 0.000000000000 0.000000000000 1.024691789673
120
152
-Geometry in the canonical coordinate system (a.u.):
122
154
------------ ----------------- ----------------- -----------------
123
CARBON 0.000000000000 0.000000000000 1.195736246924
124
NITROGEN 0.000000000000 0.000000000000 -1.024691789657
155
CARBON 0.000000000000 0.000000000000 -1.195736246907
156
NITROGEN 0.000000000000 0.000000000000 1.024691789673
127
159
-Geometry in the canonical coordinate system (Angstrom):
129
161
------------ ----------------- ----------------- -----------------
130
CARBON 0.000000000000 0.000000000000 0.632756417677
131
NITROGEN 0.000000000000 0.000000000000 -0.542243582323
162
CARBON 0.000000000000 0.000000000000 -0.632756417668
163
NITROGEN 0.000000000000 0.000000000000 0.542243582332
134
166
-Geometry in the reference coordinate system (a.u.):
136
168
------------ ----------------- ----------------- -----------------
137
CARBON 0.000000000000 0.000000000000 1.195736246924
138
NITROGEN 0.000000000000 0.000000000000 -1.024691789657
169
CARBON 0.000000000000 0.000000000000 -1.195736246907
170
NITROGEN 0.000000000000 0.000000000000 1.024691789673
141
173
--------------------------------------------------------------------------
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182
2 1.1750000 0.0000000
153
******************************************************************************
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tstop called on orion.chem.vt.edu
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user time = 0.09 seconds = 0.00 minutes
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system time = 0.02 seconds = 0.00 minutes
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total time = 0 seconds = 0.00 minutes
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******************************************************************************
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Note: To print *all* bond angles, out-of-plane
185
angles, and torsion angles set print = 3
188
******************************************************************************
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user time = 0.04 seconds = 0.00 minutes
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system time = 0.00 seconds = 0.00 minutes
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total time = 1 seconds = 0.02 minutes
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******************************************************************************
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--------------------------------------------
165
200
CINTS: An integrals program written in C
175
210
LIBINT's real type length = 64 bit
177
212
-CALCULATION CONSTANTS:
178
Label = cc-pVDZ ROHF CN
213
Label = cc-pVDZ ROHF CN
179
214
Number of atoms = 2
180
215
Number of atomic orbitals = 30
181
216
Number of symmetry orbitals = 28
182
217
Maximum AM in the basis = 2
184
219
-SYMMETRY INFORMATION;
185
Computational point group = C2v
220
Computational point group = C2v
186
221
Number of irreps = 4
187
223
Wrote 19125 two-electron integrals to IWL file 33
189
225
******************************************************************************
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user time = 1.18 seconds = 0.02 minutes
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system time = 0.03 seconds = 0.00 minutes
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total time = 1 seconds = 0.02 minutes
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user time = 0.23 seconds = 0.00 minutes
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system time = 0.00 seconds = 0.00 minutes
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total time = 0 seconds = 0.00 minutes
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******************************************************************************
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237
------------------------------------------
258
294
iter total energy delta E delta P diiser
259
295
1 -83.1984135320 1.021137e+02 0.000000e+00 0.000000e+00
260
296
2 -88.3429024467 5.144489e+00 1.829208e-01 7.859851e-01
261
3 -91.7145540191 3.371652e+00 5.149231e-02 6.570929e-01
262
4 -92.0764143754 3.618604e-01 1.469718e-02 2.748465e-01
263
5 -92.1837243321 1.073100e-01 7.364259e-03 1.441922e-01
264
6 -92.1941062187 1.038189e-02 2.436428e-03 4.039363e-02
265
7 -92.1951608807 1.054662e-03 1.104471e-03 1.120993e-02
266
8 -92.1954374786 2.765979e-04 6.000804e-04 6.391033e-03
267
9 -92.1955153383 7.785974e-05 2.904107e-04 3.588011e-03
268
10 -92.1955425985 2.726019e-05 1.557979e-04 2.026464e-03
269
11 -92.1955514284 8.829885e-06 8.613452e-05 1.087231e-03
270
12 -92.1955548093 3.380894e-06 4.716771e-05 5.908474e-04
271
13 -92.1955560079 1.198621e-06 2.599293e-05 3.013557e-04
272
14 -92.1955564124 4.044760e-07 1.398186e-05 1.983685e-04
273
15 -92.1955565491 1.366977e-07 7.987207e-06 1.265186e-04
274
16 -92.1955565950 4.595479e-08 4.325057e-06 8.493787e-05
275
17 -92.1955566116 1.650925e-08 2.606854e-06 4.930564e-05
276
18 -92.1955566186 7.054624e-09 1.693063e-06 2.788779e-05
277
19 -92.1955566207 2.097394e-09 9.220408e-07 1.325837e-05
278
20 -92.1955566211 4.061036e-10 3.447440e-07 5.303508e-06
279
21 -92.1955566212 1.316067e-10 2.138757e-07 2.989915e-06
280
22 -92.1955566213 8.702727e-11 1.999329e-07 2.123339e-06
281
23 -92.1955566214 3.133493e-11 1.093872e-07 1.332899e-06
282
24 -92.1955566214 1.580247e-11 8.404888e-08 8.215253e-07
283
25 -92.1955566214 5.186962e-12 5.274221e-08 6.363947e-07
284
26 -92.1955566214 1.605827e-12 3.319124e-08 4.887429e-07
285
27 -92.1955566214 3.410605e-13 2.442211e-08 3.608670e-07
286
28 -92.1955566214 -1.136868e-13 1.604947e-08 2.418871e-07
287
29 -92.1955566214 -2.842171e-14 9.370868e-09 1.580361e-07
288
30 -92.1955566214 2.131628e-13 8.521282e-09 1.575520e-07
289
31 -92.1955566214 2.273737e-13 8.939446e-09 1.176115e-07
290
32 -92.1955566214 8.526513e-14 4.993184e-09 6.199655e-08
291
33 -92.1955566214 2.842171e-14 1.552056e-09 3.609897e-08
292
34 -92.1955566214 2.842171e-14 2.338109e-09 2.712461e-08
293
35 -92.1955566214 0.000000e+00 1.340591e-09 2.191933e-08
294
36 -92.1955566214 0.000000e+00 8.790765e-10 1.713191e-08
295
37 -92.1955566214 -1.421085e-14 5.496590e-10 1.210571e-08
296
38 -92.1955566214 2.842171e-14 4.189553e-10 7.994620e-09
297
39 -92.1955566214 -1.421085e-14 2.924624e-10 5.491039e-09
298
40 -92.1955566214 -1.421085e-14 1.679140e-10 3.473533e-09
299
41 -92.1955566214 1.421085e-14 1.391206e-10 3.383593e-09
300
42 -92.1955566214 0.000000e+00 1.881120e-10 2.681427e-09
301
43 -92.1955566214 0.000000e+00 1.122886e-10 1.432575e-09
302
44 -92.1955566214 0.000000e+00 3.680526e-11 7.210651e-10
297
3 -90.1784745152 1.835572e+00 3.126349e-02 6.570929e-01
298
4 -91.4107195483 1.232245e+00 1.264362e-02 4.989588e-01
299
5 -92.0100841051 5.993646e-01 7.278561e-03 3.855891e-01
300
6 -92.1393475965 1.292635e-01 3.505913e-03 1.818348e-01
301
7 -92.1725161649 3.316857e-02 2.794358e-03 7.192013e-02
302
8 -92.1867098529 1.419369e-02 2.347206e-03 3.235918e-02
303
9 -92.1921564976 5.446645e-03 1.477729e-03 1.621939e-02
304
10 -92.1940868518 1.930354e-03 7.823449e-04 1.107726e-02
305
11 -92.1948903141 8.034623e-04 4.847801e-04 6.942965e-03
306
12 -92.1952702038 3.798897e-04 3.231373e-04 5.181050e-03
307
13 -92.1954555739 1.853701e-04 2.414012e-04 3.774146e-03
308
14 -92.1955264126 7.083866e-05 1.647815e-04 2.793982e-03
309
15 -92.1955483580 2.194544e-05 1.189913e-04 1.947990e-03
310
16 -92.1955523311 3.973088e-06 7.347990e-05 1.412969e-03
311
17 -92.1955540369 1.705768e-06 4.623227e-05 9.003899e-04
312
18 -92.1955559860 1.949067e-06 3.883852e-05 4.827014e-04
313
19 -92.1955565130 5.270391e-07 1.986730e-05 1.659424e-04
314
20 -92.1955566028 8.978660e-08 7.407489e-06 6.639042e-05
315
21 -92.1955566176 1.481062e-08 2.652104e-06 2.381300e-05
316
22 -92.1955566203 2.742311e-09 1.006845e-06 1.547405e-05
317
23 -92.1955566210 6.985914e-10 5.505637e-07 1.051189e-05
318
24 -92.1955566212 2.115286e-10 2.974642e-07 5.826522e-06
319
25 -92.1955566213 8.898837e-11 1.863748e-07 3.405968e-06
320
26 -92.1955566214 3.245759e-11 1.170846e-07 2.050342e-06
321
27 -92.1955566214 9.478640e-12 7.353790e-08 1.306330e-06
322
28 -92.1955566214 1.719513e-12 4.487398e-08 8.559536e-07
323
29 -92.1955566214 1.051603e-12 2.778563e-08 5.443620e-07
324
30 -92.1955566214 1.548983e-12 2.506698e-08 3.259270e-07
325
31 -92.1955566214 7.531753e-13 1.950845e-08 2.105713e-07
326
32 -92.1955566214 1.278977e-13 7.855050e-09 8.613663e-08
327
33 -92.1955566214 1.278977e-13 3.473829e-09 4.524247e-08
328
34 -92.1955566214 -8.526513e-14 2.016530e-09 3.354505e-08
329
35 -92.1955566214 -1.421085e-14 1.303841e-09 2.176729e-08
330
36 -92.1955566214 1.421085e-14 8.574435e-10 1.314033e-08
331
37 -92.1955566214 2.842171e-14 4.909298e-10 8.491296e-09
332
38 -92.1955566214 0.000000e+00 2.885069e-10 5.308194e-09
333
39 -92.1955566214 0.000000e+00 1.959524e-10 3.149090e-09
334
40 -92.1955566214 -2.842171e-14 1.179648e-10 1.581362e-09
335
41 -92.1955566214 8.526513e-14 7.544438e-11 9.376476e-10
304
337
ci_typ is CCSD so mo vector will be rotated
308
341
Doubly occupied orbitals
309
342
1A1 -15.636443 2A1 -11.359535 3A1 -1.246019
310
4A1 -0.626091 1B2 -0.507352 1B1 -0.507352
343
4A1 -0.626091 1B1 -0.507352 1B2 -0.507352
312
345
Singly occupied orbitals
315
348
Unoccupied orbitals
316
349
2B2 0.177180 2B1 0.177180 6A1 0.384745
317
3B2 0.655939 3B1 0.655939 7A1 0.699522
318
8A1 0.869525 4B2 1.036480 4B1 1.036480
319
9A1 1.044979 10A1 1.314443 1A2 1.314443
350
3B1 0.655939 3B2 0.655939 7A1 0.699522
351
8A1 0.869525 4B1 1.036480 4B2 1.036480
352
9A1 1.044979 1A2 1.314443 10A1 1.314443
320
353
5B1 1.503400 5B2 1.503400 11A1 1.564388
321
12A1 2.160944 2A2 2.160944 13A1 2.254479
354
2A2 2.160944 12A1 2.160944 13A1 2.254479
322
355
6B1 2.677031 6B2 2.677031 14A1 3.095851
325
SCF total energy = -92.195556621382
326
kinetic energy = 91.922587813434
327
nuc. attr. energy = -253.718623722145
328
elec. rep. energy = 69.600479287329
329
potential energy = -184.118144434816
330
virial theorem = 1.997039241174
358
* SCF total energy = -92.195556621383
359
kinetic energy = 91.922587808772
360
nuc. attr. energy = -253.718623712896
361
elec. rep. energy = 69.600479282742
362
potential energy = -184.118144430155
363
virial theorem = 1.997039241124
331
364
wavefunction norm = 1.000000000000
332
365
******************************************************************************
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tstop called on augustus.chemistry.gatech.edu
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user time = 0.08 seconds = 0.00 minutes
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system time = 0.01 seconds = 0.00 minutes
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user time = 0.02 seconds = 0.00 minutes
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system time = 0.00 seconds = 0.00 minutes
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total time = 0 seconds = 0.00 minutes
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******************************************************************************
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377
**************************************************
345
* TRANSQT: Program to transform integrals from *
378
* TRANSQT2: Program to transform integrals from *
346
379
* the SO basis to the MO basis. *
348
381
* Daniel, David, & Justin *
350
382
**************************************************
353
386
-----------------
355
Reference orbitals = ROHF
359
Delete Restricted Docc = No
361
Memory (Mbytes) = 256.0
374
Frozen Core OEI file = 35
376
Delete TEI source file = Yes
377
Add TPDM Ref Part = No
378
Do Bare OEI tranform = Yes
379
Do FZC OEI tranform = Yes
384
Print Sorted TE Ints = No
385
Print Sorted OE Ints = No
387
Check C Orthonormality = No
392
Chkpt File Parameters:
398
Label # SOs # MOs # FZDC # DOCC # SOCC # VIRT # FZVR
399
----- ----- ----- ------ ------ ------ ------ ------
405
Nuclear Repulsion Energy = 18.9152718791
406
Total SCF Energy = -92.1955566214
408
Reading one-electron integrals...done.
410
Pre-sorting two-electron ints...
413
Frozen core energy = 0.000000000000000
414
Transforming two-electron ints...
416
Sorting half-transformed integrals...
417
Finished half-transform...
418
Working on second half...
420
Transformation finished.
421
Two-electron integrals written to file72.
423
Transforming one-electron integrals...
424
One-electron integrals written to file 35.
425
Frozen-core operator written to file 35.
426
******************************************************************************
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user time = 0.28 seconds = 0.00 minutes
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system time = 1.70 seconds = 0.03 minutes
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total time = 2 seconds = 0.03 minutes
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******************************************************************************
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tstart called on orion.chem.vt.edu
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Sat Mar 8 12:53:27 2003
393
Delete TEI File = Yes
394
Memory (Mbytes) = 256.0
402
Number of active MOs = 28
404
Label # SOs # FZDC # DOCC # SOCC # VIRT # FZVR
405
----- ----- ------ ------ ------ ------ ------
411
Nuclear Rep. energy (chkpt) = 18.91527187914894
412
SCF energy (chkpt) = -92.19555662138252
414
Presorting SO-basis two-electron integrals.
415
Sorting File: SO Ints (pq,rs) nbuckets = 1
416
Frozen-core energy = 0.000000000000000
417
Starting first half-transformation.
418
Sorting half-transformed integrals.
419
Starting second half-transformation.
420
Two-electron integral transformation complete.
421
******************************************************************************
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user time = 0.02 seconds = 0.00 minutes
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system time = 0.02 seconds = 0.00 minutes
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total time = 0 seconds = 0.00 minutes
428
******************************************************************************
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433
**************************
468
466
Nuclear Rep. energy (chkpt) = 18.91527187914894
469
SCF energy (chkpt) = -92.19555662138242
470
One-electron energy = -161.79603590871130
471
Two-electron (AA) energy = 22.38410270526042
472
Two-electron (BB) energy = 16.99141403788587
473
Two-electron (AB) energy = 30.99744903660674
474
Two-electron energy = 50.68520740817988
467
SCF energy (chkpt) = -92.19555662138252
469
Size of irrep 0 of <ab|cd> integrals: 0.024 (MW) / 0.190 (MB)
470
Size of irrep 1 of <ab|cd> integrals: 0.008 (MW) / 0.065 (MB)
471
Size of irrep 2 of <ab|cd> integrals: 0.014 (MW) / 0.115 (MB)
472
Size of irrep 3 of <ab|cd> integrals: 0.014 (MW) / 0.115 (MB)
473
Total: 0.061 (MW) / 0.485 (MB)
475
Size of irrep 0 of <ia|bc> integrals: 0.009 (MW) / 0.074 (MB)
476
Size of irrep 1 of <ia|bc> integrals: 0.002 (MW) / 0.014 (MB)
477
Size of irrep 2 of <ia|bc> integrals: 0.004 (MW) / 0.036 (MB)
478
Size of irrep 3 of <ia|bc> integrals: 0.004 (MW) / 0.036 (MB)
479
Total: 0.020 (MW) / 0.159 (MB)
481
Size of irrep 0 of tIjAb amplitudes: 0.004 (MW) / 0.033 (MB)
482
Size of irrep 1 of tIjAb amplitudes: 0.000 (MW) / 0.001 (MB)
483
Size of irrep 2 of tIjAb amplitudes: 0.001 (MW) / 0.010 (MB)
484
Size of irrep 3 of tIjAb amplitudes: 0.001 (MW) / 0.010 (MB)
485
Total: 0.007 (MW) / 0.054 (MB)
488
Sorting File: A <ij|kl> nbuckets = 1
489
Sorting File: B <ab|cd> nbuckets = 1
490
Sorting File: C <ia|jb> nbuckets = 1
491
Sorting File: D <ij|ab> nbuckets = 1
492
Sorting File: E <ai|jk> nbuckets = 1
493
Sorting File: F <ia|bc> nbuckets = 1
494
Sorting File: F <ai|bc> nbuckets = 1
495
One-electron energy = -161.79603590412444
496
Two-electron (AA) energy = 22.38410270210727
497
Two-electron (BB) energy = 16.99141403737571
498
Two-electron (AB) energy = 30.99744903385154
499
Two-electron energy = 50.68520740359303
475
500
Frozen-core energy (transqt) = 0.00000000000000
476
501
Reference energy = -92.19555662138248
477
502
******************************************************************************
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Sat Mar 8 12:53:28 2003
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user time = 0.08 seconds = 0.00 minutes
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system time = 0.11 seconds = 0.00 minutes
483
total time = 1 seconds = 0.02 minutes
506
user time = 0.02 seconds = 0.00 minutes
507
system time = 0.03 seconds = 0.00 minutes
508
total time = 0 seconds = 0.00 minutes
484
509
******************************************************************************
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514
ROHF->ROHF stability eigenvalues:
497
522
4 0.4137 0.8334 0.6186 0.6186
499
524
******************************************************************************
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user time = 0.02 seconds = 0.00 minutes
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system time = 0.03 seconds = 0.00 minutes
528
user time = 0.01 seconds = 0.00 minutes
529
system time = 0.00 seconds = 0.00 minutes
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530
total time = 0 seconds = 0.00 minutes
532
--------------------------
533
PSI3 Computation Completed
534
--------------------------
536
PSI3 stopped on augustus.chemistry.gatech.edu at Wed Mar 12 18:11:07 2008
538
Total PSI3 wall time 1 seconds = 0.02 minutes
539
******************************************************************************
b'\\ No newline at end of file'
added
removed
tests/rohf-stab/output.ref
