1
2    -----------------------------------------------------------------------
3          Psi4: An Open-Source Ab Initio Electronic Structure Package
4                               Psi4 1.2.1 release
5
6                         Git: Rev {HEAD} 406f4de
7
8
9    R. M. Parrish, L. A. Burns, D. G. A. Smith, A. C. Simmonett,
10    A. E. DePrince III, E. G. Hohenstein, U. Bozkaya, A. Yu. Sokolov,
11    R. Di Remigio, R. M. Richard, J. F. Gonthier, A. M. James,
12    H. R. McAlexander, A. Kumar, M. Saitow, X. Wang, B. P. Pritchard,
13    P. Verma, H. F. Schaefer III, K. Patkowski, R. A. King, E. F. Valeev,
14    F. A. Evangelista, J. M. Turney, T. D. Crawford, and C. D. Sherrill,
15    J. Chem. Theory Comput. 13(7) pp 3185--3197 (2017).
16    (doi: 10.1021/acs.jctc.7b00174)
17
18
19                         Additional Contributions by
20    P. Kraus, H. Kruse, M. H. Lechner, M. C. Schieber, and R. A. Shaw
21
22    -----------------------------------------------------------------------
23
24
25    Psi4 started on: Friday, 24 August 2018 06:37PM
26
27    Process ID: 24300
28    Host:       gold
29    PSIDATADIR: /home/eric/opt/apps/python/psi4conda/share/psi4
30    Memory:     500.0 MiB
31    Threads:    1
32
33  ==> Input File <==
34
35--------------------------------------------------------------------------
36molecule water {
370 1
38O
39H 1 0.99
40H 1 0.99 2 106.0
41}
42
43set {
44    basis sto-3g
45}
46
47energy('ccsd')
48--------------------------------------------------------------------------
49
50*** tstart() called on gold
51*** at Fri Aug 24 18:37:05 2018
52
53   => Loading Basis Set <=
54
55    Name: STO-3G
56    Role: ORBITAL
57    Keyword: BASIS
58    atoms 1   entry O          line    81 file /home/eric/opt/apps/python/psi4conda/share/psi4/basis/sto-3g.gbs
59    atoms 2-3 entry H          line    19 file /home/eric/opt/apps/python/psi4conda/share/psi4/basis/sto-3g.gbs
60
61
62         ---------------------------------------------------------
63                                   SCF
64            by Justin Turney, Rob Parrish, Andy Simmonett
65                             and Daniel Smith
66                              RHF Reference
67                        1 Threads,    500 MiB Core
68         ---------------------------------------------------------
69
70  ==> Geometry <==
71
72    Molecular point group: c2v
73    Full point group: C2v
74
75    Geometry (in Angstrom), charge = 0, multiplicity = 1:
76
77       Center              X                  Y                   Z               Mass
78    ------------   -----------------  -----------------  -----------------  -----------------
79         O            0.000000000000     0.000000000000    -0.066678531529    15.994914619560
80         H            0.000000000000    -0.790649154947     0.529118341392     1.007825032070
81         H            0.000000000000     0.790649154947     0.529118341392     1.007825032070
82
83  Running in c2v symmetry.
84
85  Rotational constants: A =     26.52958  B =     13.37869  C =      8.89367 [cm^-1]
86  Rotational constants: A = 795336.70122  B = 401083.16849  C = 266625.59877 [MHz]
87  Nuclear repulsion =    8.887006225878341
88
89  Charge       = 0
90  Multiplicity = 1
91  Electrons    = 10
92  Nalpha       = 5
93  Nbeta        = 5
94
95  ==> Algorithm <==
96
97  SCF Algorithm Type is PK.
98  DIIS enabled.
99  MOM disabled.
100  Fractional occupation disabled.
101  Guess Type is SAD.
102  Energy threshold   = 1.00e-08
103  Density threshold  = 1.00e-08
104  Integral threshold = 0.00e+00
105
106  ==> Primary Basis <==
107
108  Basis Set: STO-3G
109    Blend: STO-3G
110    Number of shells: 5
111    Number of basis function: 7
112    Number of Cartesian functions: 7
113    Spherical Harmonics?: true
114    Max angular momentum: 1
115
116  ==> Pre-Iterations <==
117
118   -------------------------------------------------------
119    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
120   -------------------------------------------------------
121     A1         4       4       0       0       0       0
122     A2         0       0       0       0       0       0
123     B1         1       1       0       0       0       0
124     B2         2       2       0       0       0       0
125   -------------------------------------------------------
126    Total       7       7       5       5       5       0
127   -------------------------------------------------------
128
129  ==> Integral Setup <==
130
131  Using in-core PK algorithm.
132   Calculation information:
133      Number of atoms:                   3
134      Number of AO shells:               5
135      Number of primitives:             15
136      Number of atomic orbitals:         7
137      Number of basis functions:         7
138
139      Integral cutoff                 1.00e-12
140      Number of threads:                 1
141
142  Performing in-core PK
143  Using 812 doubles for integral storage.
144  We computed 120 shell quartets total.
145  Whereas there are 120 unique shell quartets.
146
147  ==> DiskJK: Disk-Based J/K Matrices <==
148
149    J tasked:                  Yes
150    K tasked:                  Yes
151    wK tasked:                  No
152    Memory (MB):               375
153    Schwarz Cutoff:          1E-12
154
155    OpenMP threads:              1
156
157  Minimum eigenvalue in the overlap matrix is 3.6393052139E-01.
158  Using Symmetric Orthogonalization.
159
160  SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF.
161
162  ==> Iterations <==
163
164                        Total Energy        Delta E     RMS |[F,P]|
165
166   @RHF iter   0:   -74.71450368507756   -7.47145e+01   3.03943e-01
167   @RHF iter   1:   -74.91591022695482   -2.01407e-01   5.09857e-02
168   @RHF iter   2:   -74.96220225570789   -4.62920e-02   9.16936e-03 DIIS
169   @RHF iter   3:   -74.96389991541254   -1.69766e-03   3.56660e-03 DIIS
170   @RHF iter   4:   -74.96432624850291   -4.26333e-04   3.22652e-04 DIIS
171   @RHF iter   5:   -74.96432874241408   -2.49391e-06   3.57847e-05 DIIS
172   @RHF iter   6:   -74.96432876666009   -2.42460e-08   1.11355e-06 DIIS
173   @RHF iter   7:   -74.96432876668038   -2.02931e-11   5.83632e-10 DIIS
174
175  ==> Post-Iterations <==
176
177    Orbital Energies [Eh]
178    ---------------------
179
180    Doubly Occupied:
181
182       1A1   -20.243755     2A1    -1.250645     1B2    -0.603166
183       3A1    -0.445470     1B1    -0.388215
184
185    Virtual:
186
187       4A1     0.570748     2B2     0.708592
188
189    Final Occupation by Irrep:
190             A1    A2    B1    B2
191    DOCC [     3,    0,    1,    1 ]
192
193  Energy converged.
194
195  @RHF Final Energy:   -74.96432876668038
196
197   => Energetics <=
198
199    Nuclear Repulsion Energy =              8.8870062258783413
200    One-Electron Energy =                -121.8401691847995920
201    Two-Electron Energy =                  37.9888341922408728
202    Total Energy =                        -74.9643287666803815
203
204
205
206Properties will be evaluated at   0.000000,   0.000000,   0.000000 [a0]
207
208Properties computed using the SCF density matrix
209
210  Nuclear Dipole Moment: [e a0]
211     X:     0.0000      Y:     0.0000      Z:     0.9917
212
213  Electronic Dipole Moment: [e a0]
214     X:     0.0000      Y:     0.0000      Z:    -0.3333
215
216  Dipole Moment: [e a0]
217     X:     0.0000      Y:     0.0000      Z:     0.6584     Total:     0.6584
218
219  Dipole Moment: [D]
220     X:     0.0000      Y:     0.0000      Z:     1.6735     Total:     1.6735
221
222
223*** tstop() called on gold at Fri Aug 24 18:37:05 2018
224Module time:
225	user time   =       0.19 seconds =       0.00 minutes
226	system time =       0.01 seconds =       0.00 minutes
227	total time  =          0 seconds =       0.00 minutes
228Total time:
229	user time   =       0.19 seconds =       0.00 minutes
230	system time =       0.01 seconds =       0.00 minutes
231	total time  =          0 seconds =       0.00 minutes
232 MINTS: Wrapper to libmints.
233   by Justin Turney
234
235   Calculation information:
236      Number of threads:                 1
237      Number of atoms:                   3
238      Number of AO shells:               5
239      Number of SO shells:               4
240      Number of primitives:             15
241      Number of atomic orbitals:         7
242      Number of basis functions:         7
243
244      Number of irreps:                  4
245      Integral cutoff                 0.00e+00
246      Number of functions per irrep: [   4    0    1    2 ]
247
248 OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals
249         stored in file 35.
250
251      Computing two-electron integrals...done
252      Computed 138 non-zero two-electron integrals.
253        Stored in file 33.
254
255
256*** tstart() called on gold
257*** at Fri Aug 24 18:37:05 2018
258
259
260	Wfn Parameters:
261	--------------------
262	Wavefunction         = CCSD
263	Number of irreps     = 4
264	Number of MOs        = 7
265	Number of active MOs = 7
266	AO-Basis             = NONE
267	Semicanonical        = false
268	Reference            = RHF
269	Print Level          = 1
270
271	IRREP	# MOs	# FZDC	# DOCC	# SOCC	# VIRT	# FZVR
272	-----	-----	------	------	------	------	------
273	 A1	   4	    0	    3	    0	    1	    0
274	 A2	   0	    0	    0	    0	    0	    0
275	 B1	   1	    0	    1	    0	    0	    0
276	 B2	   2	    0	    1	    0	    1	    0
277	Transforming integrals...
278	IWL integrals will be deleted.
279	(OO|OO)...
280	Presorting SO-basis two-electron integrals.
281	Sorting File: SO Ints (nn|nn) nbuckets = 1
282	Transforming the one-electron integrals and constructing Fock matrices
283	Starting first half-transformation.
284	Sorting half-transformed integrals.
285	First half integral transformation complete.
286	Starting second half-transformation.
287	Two-electron integral transformation complete.
288	(OO|OV)...
289	Starting second half-transformation.
290	Two-electron integral transformation complete.
291	(OO|VV)...
292	Starting second half-transformation.
293	Two-electron integral transformation complete.
294	(OV|OO)...
295	Starting first half-transformation.
296	Sorting half-transformed integrals.
297	First half integral transformation complete.
298	Starting second half-transformation.
299	Two-electron integral transformation complete.
300	(OV|OV)...
301	Starting second half-transformation.
302	Two-electron integral transformation complete.
303	(OV|VV)...
304	Starting second half-transformation.
305	Two-electron integral transformation complete.
306	(VV|OO)...
307	Starting first half-transformation.
308	Sorting half-transformed integrals.
309	First half integral transformation complete.
310	Starting second half-transformation.
311	Two-electron integral transformation complete.
312	(VV|OV)...
313	Starting second half-transformation.
314	Two-electron integral transformation complete.
315	(VV|VV)...
316	Starting second half-transformation.
317	Two-electron integral transformation complete.
318	Frozen core energy     =      0.00000000000000
319
320	Size of irrep 0 of <ab|cd> integrals:      0.000 (MW) /      0.000 (MB)
321	Size of irrep 1 of <ab|cd> integrals:      0.000 (MW) /      0.000 (MB)
322	Size of irrep 2 of <ab|cd> integrals:      0.000 (MW) /      0.000 (MB)
323	Size of irrep 3 of <ab|cd> integrals:      0.000 (MW) /      0.000 (MB)
324	Total:                                     0.000 (MW) /      0.000 (MB)
325
326	Size of irrep 0 of <ia|bc> integrals:      0.000 (MW) /      0.000 (MB)
327	Size of irrep 1 of <ia|bc> integrals:      0.000 (MW) /      0.000 (MB)
328	Size of irrep 2 of <ia|bc> integrals:      0.000 (MW) /      0.000 (MB)
329	Size of irrep 3 of <ia|bc> integrals:      0.000 (MW) /      0.000 (MB)
330	Total:                                     0.000 (MW) /      0.000 (MB)
331
332	Size of irrep 0 of tijab amplitudes:       0.000 (MW) /      0.000 (MB)
333	Size of irrep 1 of tijab amplitudes:       0.000 (MW) /      0.000 (MB)
334	Size of irrep 2 of tijab amplitudes:       0.000 (MW) /      0.000 (MB)
335	Size of irrep 3 of tijab amplitudes:       0.000 (MW) /      0.000 (MB)
336	Total:                                     0.000 (MW) /      0.000 (MB)
337
338	Nuclear Rep. energy          =      8.88700622587834
339	SCF energy                   =    -74.96432876668038
340	One-electron energy          =   -121.84016917755788
341	Two-electron energy          =     37.98883418499920
342	Reference energy             =    -74.96432876668035
343
344*** tstop() called on gold at Fri Aug 24 18:37:06 2018
345Module time:
346	user time   =       0.01 seconds =       0.00 minutes
347	system time =       0.00 seconds =       0.00 minutes
348	total time  =          1 seconds =       0.02 minutes
349Total time:
350	user time   =       0.21 seconds =       0.00 minutes
351	system time =       0.01 seconds =       0.00 minutes
352	total time  =          1 seconds =       0.02 minutes
353
354*** tstart() called on gold
355*** at Fri Aug 24 18:37:06 2018
356
357            **************************
358            *                        *
359            *        CCENERGY        *
360            *                        *
361            **************************
362
363    Nuclear Rep. energy (wfn)     =    8.887006225878341
364    SCF energy          (wfn)     =  -74.964328766680381
365    Reference energy    (file100) =  -74.964328766680353
366
367    Input parameters:
368    -----------------
369    Wave function   =     CCSD
370    Reference wfn   =     RHF
371    Brueckner       =     No
372    Memory (Mbytes) =     524.3
373    Maxiter         =     50
374    R_Convergence   =     1.0e-07
375    E_Convergence   =     1.0e-06
376    Restart         =     Yes
377    DIIS            =     Yes
378    AO Basis        =     NONE
379    ABCD            =     NEW
380    Cache Level     =     2
381    Cache Type      =     LOW
382    Print Level     =     1
383    Num. of threads =     1
384    # Amps to Print =     10
385    Print MP2 Amps? =     No
386    Analyze T2 Amps =     No
387    Print Pair Ener =     No
388    Local CC        =     No
389    SCS-MP2         =     False
390    SCSN-MP2        =     False
391    SCS-CCSD        =     False
392
393MP2 correlation energy -0.0380499387429791
394                Solving CC Amplitude Equations
395                ------------------------------
396  Iter             Energy              RMS        T1Diag      D1Diag    New D1Diag    D2Diag
397  ----     ---------------------    ---------   ----------  ----------  ----------   --------
398     0        -0.038049938742979    0.000e+00    0.000000    0.000000    0.000000    0.084424
399     1        -0.048247215703519    3.643e-02    0.002308    0.006721    0.006721    0.108227
400     2        -0.053265316525037    1.371e-02    0.004255    0.012893    0.012893    0.121117
401     3        -0.053417256496072    2.015e-03    0.004794    0.014794    0.014794    0.122259
402     4        -0.053434613644991    4.959e-04    0.004963    0.015384    0.015384    0.122319
403     5        -0.053428530631283    5.725e-05    0.004979    0.015438    0.015438    0.122285
404     6        -0.053429662501183    9.454e-06    0.004981    0.015445    0.015445    0.122285
405     7        -0.053429373520435    1.908e-06    0.004981    0.015445    0.015445    0.122284
406     8        -0.053429416028089    3.644e-07    0.004981    0.015446    0.015446    0.122284
407     9        -0.053429411460734    7.030e-08    0.004981    0.015446    0.015446    0.122284
408
409    Iterations converged.
410
411
412    Largest TIA Amplitudes:
413              2   0         0.0154430091
414              4   1        -0.0030951184
415              1   0         0.0002756566
416              0   0         0.0000358413
417
418    Largest TIjAb Amplitudes:
419      4   4   1   1        -0.0817949732
420      2   2   0   0        -0.0529957776
421      2   4   0   1         0.0520900783
422      4   2   1   0         0.0520900783
423      4   4   0   0        -0.0473664816
424      2   2   1   1        -0.0442844406
425      2   4   1   0         0.0389423306
426      4   2   0   1         0.0389423306
427      1   2   0   0         0.0351370418
428      2   1   0   0         0.0351370418
429
430    SCF energy       (wfn)                    =  -74.964328766680381
431    Reference energy (file100)                =  -74.964328766680353
432
433    Opposite-spin MP2 correlation energy      =   -0.035863387548477
434    Same-spin MP2 correlation energy          =   -0.002186551194502
435    MP2 correlation energy                    =   -0.038049938742979
436      * MP2 total energy                      =  -75.002378705423325
437
438    Opposite-spin CCSD correlation energy     =   -0.051596218020153
439    Same-spin CCSD correlation energy         =   -0.001833193430673
440    CCSD correlation energy                   =   -0.053429411460734
441      * CCSD total energy                     =  -75.017758178141094
442
443
444*** tstop() called on gold at Fri Aug 24 18:37:06 2018
445Module time:
446	user time   =       0.02 seconds =       0.00 minutes
447	system time =       0.04 seconds =       0.00 minutes
448	total time  =          0 seconds =       0.00 minutes
449Total time:
450	user time   =       0.23 seconds =       0.00 minutes
451	system time =       0.05 seconds =       0.00 minutes
452	total time  =          1 seconds =       0.02 minutes
453
454    Psi4 stopped on: Friday, 24 August 2018 06:37PM
455    Psi4 wall time for execution: 0:00:00.33
456
457*** Psi4 exiting successfully. Buy a developer a beer!
458