1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
130
131
132
133
134
135
136
137
138
139
140
141
142
143
144
145
146
147
148
149
150
151
152
153
154
155
156
157
158
159
160
161
162
163
164
165
166
167
168
169
170
171
172
173
174
175
176
177
178
179
180
181
182
183
184
185
186
187
188
189
190
191
192
193
194
195
196
197
198
199
200
201
202
203
204
205
206
207
208
209
210
211
212
213
214
215
216
217
218
219
220
221
222
223
224
225
226
227
228
229
230
231
232
233
234
235
236
237
238
239
240
241
242
243
244
245
246
247
248
249
250
251
252
253
254
255
256
257
258
259
260
261
262
263
264
265
266
267
268
269
270
271
272
273
274
275
276
277
278
279
280
281
282
283
284
285
286
287
288
289
290
291
292
293
294
295
296
297
298
299
300
301
302
303
304
305
306
307
308
309
310
311
312
313
314
315
316
317
318
319
320
321
322
323
324
325
326
327
328
329
330
331
332
333
334
335
336
337
338
339
340
341
342
343
344
345
346
347
348
349
350
351
352
353
354
355
356
357
358
359
360
361
362
363
364
365
366
367
368
369
370
371
372
373
374
375
376
377
378
379
380
381
382
383
384
385
386
387
388
389
390
391
392
393
394
395
396
397
398
399
400
401
402
403
404
405
406
407
408
409
410
411
412
413
414
415
416
417
418
419
420
421
422
423
424
425
426
427
428
429
430
431
432
433
434
435
436
437
438
439
440
441
442
443
444
445
446
447
448
449
450
451
452
453
454
455
456
457
458
459
460
461
462
463
464
465
466
467
468
469
470
471
472
473
474
475
476
477
478
479
480
481
482
|
Running Job 1 of 1 water_mp4.in
qchem water_mp4.in_2232.0 /home/eric/scratch/qchem/qchem2232/ 1
Welcome to Q-Chem
A Quantum Leap Into The Future Of Chemistry
Q-Chem 4.2, Q-Chem, Inc., Pleasanton, CA (2014).
Y. Shao, Z. Gan, E. Epifanovsky, A. T. B. Gilbert, M. Wormit,
J. Kussmann, A. W. Lange, A. Behn, J. Deng, X. Feng, D. Ghosh,
M. Goldey, P. R. Horn, L. D. Jacobson, I. Kaliman, R. Z. Khaliullin,
T. Kus, A. Landau, J. Liu, E. I. Proynov, Y. M. Rhee, R. M. Richard,
M. A. Rohrdanz, R. P. Steele, E. J. Sundstrom, H. L. Woodcock III,
P. M. Zimmerman, D. Zuev, B. Albrecht, E. Alguire, B. Austin,
G. J. O. Beran, Y. A. Bernard, E. Berquist, K. Brandhorst,
K. B. Bravaya, S. T. Brown, D. Casanova, C.-M. Chang, Y. Chen,
S. H. Chien, K. D. Closser, D. L. Crittenden, M. Diedenhofen,
R. A. DiStasio Jr., H. Do, A. D. Dutoi, R. G. Edgar, S. Fatehi,
L. Fusti-Molnar, A. Ghysels, A. Golubeva-Zadorozhnaya, J. Gomes,
M. W. D. Hanson-Heine, P. H. P. Harbach, A. W. Hauser, E. G. Hohenstein,
Z. C. Holden, T.-C. Jagau, H. Ji, B. Kaduk, K. Khistyaev, Jaehoon Kim,
Jihan Kim, R. A. King, P. Klunzinger, D. Kosenkov, T. Kowalczyk,
C. M. Krauter, K. U. Lao, A. Laurent, K. V. Lawler, S. V. Levchenko,
C. Y. Lin, F. Liu, E. Livshits, R. C. Lochan, A. Luenser, P. Manohar,
S. F. Manzer, S.-P. Mao, N. Mardirossian, A. V. Marenich, S. A. Maurer,
N. J. Mayhall, C. M. Oana, R. Olivares-Amaya, D. P. O'Neill,
J. A. Parkhill, T. M. Perrine, R. Peverati, P. A. Pieniazek, A. Prociuk,
D. R. Rehn, E. Rosta, N. J. Russ, N. Sergueev, S. M. Sharada,
S. Sharma, D. W. Small, A. Sodt, T. Stein, D. Stuck, Y.-C. Su,
A. J. W. Thom, T. Tsuchimochi, L. Vogt, O. Vydrov, T. Wang,
M. A. Watson, J. Wenzel, A. White, C. F. Williams, V. Vanovschi,
S. Yeganeh, S. R. Yost, Z.-Q. You, I. Y. Zhang, X. Zhang, Y. Zhao,
B. R. Brooks, G. K. L. Chan, D. M. Chipman, C. J. Cramer,
W. A. Goddard III, M. S. Gordon, W. J. Hehre, A. Klamt,
H. F. Schaefer III, M. W. Schmidt, C. D. Sherrill, D. G. Truhlar,
A. Warshel, X. Xu, A. Aspuru-Guzik, R. Baer, A. T. Bell, N. A. Besley,
J.-D. Chai, A. Dreuw, B. D. Dunietz, T. R. Furlani, S. R. Gwaltney,
C.-P. Hsu, Y. Jung, J. Kong, D. S. Lambrecht, W. Liang, C. Ochsenfeld,
V. A. Rassolov, L. V. Slipchenko, J. E. Subotnik, T. Van Voorhis,
J. M. Herbert, A. I. Krylov, P. M. W. Gill, M. Head-Gordon
Contributors to earlier versions of Q-Chem not listed above:
R. D. Adamson, J. Baker, E. F. C. Byrd, A. K. Chakraborty, C.-L. Cheng,
H. Dachsel, R. J. Doerksen, G. Hawkins, A. Heyden, S. Hirata,
G. Kedziora, F. J. Keil, C. Kelley, P. P. Korambath, W. Kurlancheek,
A. M. Lee, M. S. Lee, D. Liotard, I. Lotan, P. E. Maslen, N. Nair,
D. Neuhauser, R. Olson, B. Peters, J. Ritchie, N. E. Schultz,
N. Shenvi, A. C. Simmonett, K. S. Thanthiriwatte, Q. Wu, W. Zhang
Q-Chem 4.2.0 for Intel X86 Linux
Parts of Q-Chem use Armadillo 4.100.2 (Dirt Cruiser).
http://arma.sourceforge.net/
Q-Chem begins on Sun Jul 6 12:46:32 2014
Host:
0
Scratch files written to /home/eric/scratch/qchem/qchem2232//
May1314 814_zgan -1
Finally everything over in PARseQInput
--------------------------------------------------------------
User input:
--------------------------------------------------------------
$comment
Water, single point, RMP4/STO-3G
$end
$rem
method = mp4
basis = sto-3g
$end
$molecule
0 1
O
H 1 R1
H 1 R1 2 A1
R1=0.99
A1=106.0
$end
--------------------------------------------------------------
----------------------------------------------------------------
Standard Nuclear Orientation (Angstroms)
I Atom X Y Z
----------------------------------------------------------------
1 O 0.0000000000 0.0000000000 0.1191593746
2 H -0.7906491549 0.0000000000 -0.4766374983
3 H 0.7906491549 0.0000000000 -0.4766374983
----------------------------------------------------------------
Molecular Point Group C2v NOp = 4
Largest Abelian Subgroup C2v NOp = 4
Nuclear Repulsion Energy = 8.8870062630 hartrees
There are 5 alpha and 5 beta electrons
Requested basis set is STO-3G
There are 4 shells and 7 basis functions
Total memory of 1801MB is distributed as follows:
QALLOC including MEM_STATIC uses 1301MB
MEM_STATIC is set to 301MB
CCMAN JOB total memory use is 1500MB
Warning: actual memory use might exceed 1801MB
Total QAlloc Memory Limit 1301 MB
Mega-Array Size 295 MB
MEM_STATIC part 301 MB
Distance Matrix (Angstroms)
O ( 1) H ( 2)
H ( 2) 0.990000
H ( 3) 0.990000 1.581298
A cutoff of 1.0D-14 yielded 10 shell pairs
There are 34 function pairs
Smallest overlap matrix eigenvalue = 3.64E-01
Scale SEOQF with 1.000000e+00/1.000000e+00/1.000000e+00
Standard Electronic Orientation quadrupole field applied
Nucleus-field energy = -0.0000000002 hartrees
Guess from superposition of atomic densities
Warning: Energy on first SCF cycle will be non-variational
A restricted Hartree-Fock SCF calculation will be
performed using Pulay DIIS extrapolation
SCF converges when DIIS error is below 1.0E-08
---------------------------------------
Cycle Energy DIIS Error
---------------------------------------
1 -74.6004034219 3.98E-01
2 -74.9231294862 6.68E-02
3 -74.9638278706 8.22E-03
4 -74.9643050866 1.60E-03
5 -74.9643287511 2.83E-05
6 -74.9643287654 8.23E-06
7 -74.9643287668 1.04E-07
8 -74.9643287668 5.45E-11 Convergence criterion met
---------------------------------------
SCF time: CPU 0.01 s wall 0.01 s
SCF energy in the final basis set = -74.9643287668
Total energy in the final basis set = -74.9643287668
******************************************************
* C C M A N *
* *
* Anna I. Krylov *
* C. David Sherrill *
* Steven R. Gwaltney *
* Edward F. C. Byrd *
* June 2000 *
* *
* AND *
* *
* Sergey V. Levchenko *
* Lyudmila V. Slipchenko *
* Tao Wang *
* Ana-Maria C. Cristian *
* *
* November 2003 *
* *
* AND *
* *
* Piotr A. Pieniazek *
* C. Melania Oana *
* E. Epifanovsky *
* *
* October 2007 *
* *
* *
******************************************************
blck_tnsr_buffsz = 1404
ccjobtype = sp
ccman2 = 0
do_efp = 0
do_ri = 0
eomcorr = none
print_lvl = 1
refcorr = mp4
test_mode = 0
threads = 1
tmp_maxbuffsz = 96
unrestricted = 0
ccsd.dOV_threshold = 0
ccsd.diis_freq = 1
ccsd.diis_max_overlap = 1
ccsd.diis_min_overlap = 1e-11
ccsd.diis_size = 7
ccsd.diis_start = 3
ccsd.energy_convergence = 1e-08
ccsd.maxiter = 100
ccsd.restart = 0
ccsd.saveampl = 0
ccsd.scale_amp = 1
ccsd.solver = diis
ccsd.t_convergence = 1e-08
ccsd.z_convergence = 1e-08
eom.convergence = 1e-06
eom.do_fake_ipea = 0
eom.dthreshold = 1e-06
eom.filter_ipea = 0
eom.maxiter = 30
eom.maxvectors = 60
eom.nguess_doubles = 0
eom.nguess_singles = 0
eom.preconv_doubles = 0
eom.preconv_sd = 0
eom.preconv_singles = 0
eom.use_exdiag = 0
mgc.amodel = 0
mgc.canonize = 0
mgc.canonize_final = 0
mgc.canonize_freq = 50
mgc.dOV_threshold = 0
mgc.diis = 0
mgc.diis12_switch = 1e-05
mgc.diis_freq = 2
mgc.diis_max_overlap = 1
mgc.diis_min_overlap = 1e-11
mgc.diis_size = 7
mgc.diis_start = 2
mgc.do_ed_ccd = 0
mgc.do_qccd = 0
mgc.energy_convergence = 1e-08
mgc.hess_threshold = 0.01
mgc.iterate_ov = 0
mgc.maxiter = 100
mgc.maxtrank = 0
mgc.mgc_ampread = 0
mgc.mgc_amps = 2
mgc.mgc_ampscale = 0
mgc.mgc_cc_gvb_guess = 0
mgc.mgc_create_dm = 0
mgc.mgc_eom = 0
mgc.mgc_frzn_core = 0
mgc.mgc_gvb_n_pairs = 0
mgc.mgc_ip = 0
mgc.mgc_localinter = 0
mgc.mgc_localints = 1
mgc.mgc_oo_type = 0
mgc.mgc_ph = 0
mgc.mgc_renorm = 0
mgc.mgc_skip_ae = 0
mgc.mgc_write_ints = 0
mgc.nlpairs = 2
mgc.preconv_frozen = 0
mgc.preconv_t2z = 0
mgc.preconv_t2z_each = 0
mgc.reset_theta = 15
mgc.restart = 0
mgc.saveampl = 0
mgc.scale_amp = 1
mgc.solver = diis
mgc.t_convergence = 1e-08
mgc.theta_convergence = 0.0001
mgc.theta_grad_convergence = 0.0001
mgc.theta_grad_threshold = 0.01
mgc.theta_stepsize = 1
mgc.turn_on_qccd = 0.01
mgc.z_convergence = 1e-08
ooccd.canonize_final = 0
ooccd.canonize_freq = 50
ooccd.dOV_threshold = 0
ooccd.diis = 0
ooccd.diis12_switch = 1e-05
ooccd.diis_freq = 2
ooccd.diis_max_overlap = 1
ooccd.diis_min_overlap = 1e-11
ooccd.diis_size = 7
ooccd.diis_start = 2
ooccd.do_ed_ccd = 0
ooccd.do_qccd = 0
ooccd.energy_convergence = 1e-08
ooccd.hess_threshold = 0.01
ooccd.iterate_ov = 0
ooccd.maxiter = 100
ooccd.preconv_frozen = 0
ooccd.preconv_t2z = 0
ooccd.preconv_t2z_each = 0
ooccd.reset_theta = 15
ooccd.restart = 0
ooccd.saveampl = 0
ooccd.scale_amp = 1
ooccd.solver = diis
ooccd.t_convergence = 1e-08
ooccd.theta_convergence = 0.0001
ooccd.theta_grad_convergence = 0.0001
ooccd.theta_grad_threshold = 0.01
ooccd.theta_stepsize = 1
ooccd.turn_on_qccd = 0.01
ooccd.z_convergence = 1e-08
orbitals.canonize = 1
orbitals.do_fno = 0
orbitals.mp2_grad = 0
orbitals.mp2no_guess = 0
orbitals.reorthogonalize_mo = 0
orbitals.restart_no_scf = 0
orbitals.restricted_amplitudes = 1
orbitals.restricted_triples = 0
pt_corr.incl_core_corr = 1
pt_corr.incl_virt_corr = 1
pt_corr.sd_corr_only = 0
solvent_model.cc_solvent = 0
svd.analyze_t2 = 0
svd.d1_d2_diag = 0
svd.energy_decomp = 0
svd.svd_algorithm = 1
svd.svd_decompose_geminals = 0
svd.svd_first_geminal = 0
svd.svd_incl_singles = 1
svd.svd_n_values = 1
svd.svd_plot_geminals = 0
svd.t2_lowrank = 0
Testing symmetry... Orbitals in the original order:
Alpha MOs, Restricted
-- Occupied --
-20.244 -1.251 -0.603 -0.445 -0.388
1 A1 2 A1 1 B1 3 A1 1 B2
-- Virtual --
0.571 0.709
4 A1 2 B1
Beta MOs, Restricted
-- Occupied --
-20.244 -1.251 -0.603 -0.445 -0.388
1 A1 2 A1 1 B1 3 A1 1 B2
-- Virtual --
0.571 0.709
4 A1 2 B1
Setting symmetry... Orbitals will be reordered.
No MO reordering is requested
The orbitals are ordered and numbered as follows:
Alpha orbitals:
Number Energy Type Symmetry ANLMAN number Total number:
0 -20.244 AOCC A1 1A1 1
1 -1.251 AOCC A1 2A1 2
2 -0.445 AOCC A1 3A1 3
3 -0.603 AOCC B1 1B1 4
4 -0.388 AOCC B2 1B2 5
0 0.571 AVIRT A1 4A1 6
1 0.709 AVIRT B1 2B1 7
MOLECULAR PARAMETERS:
ORB SYMM INFO:
POINT GROUP=C2v NIRREPS = 4
MOL ORB= 7
IRREPS = A1 A2 B1 B2
ORBSPI = 4 0 2 1
DOCC = 3 0 1 1
SOCC = 0 0 0 0
FDOCC = 0 0 0 0
RDOCC = 0 0 0 0
AAOCC = 3 0 1 1
BAOCC = 3 0 1 1
AAVIRT = 1 0 1 0
BAVIRT = 1 0 1 0
RUOCC = 0 0 0 0
FUOCC = 0 0 0 0
IRREP MULT TABLE:
0 1 2 3
1 0 3 2
2 3 0 1
3 2 1 0
ORBSYM ALPHA= A1 A1 A1 B1 B2 A1 B1
ORBSYM BETA = A1 A1 A1 B1 B2 A1 B1
BASIS ORBS = 7 MOL ORBS = 7
NAUXBASIS = 0
FROZEN OCC = 0 FROZEN VIR = 0
CORR ORBS = 7 CORR SP ORBS = 14
NUM ALP ELEC = 5 NUM BET ELEC = 5
NUM ALP EXPL = 5 NUM BET EXPL = 5
NUM SO OCC = 10 NUM SO VIR = 4
NUM RESTR DOCC= 0 NUM RESTR DVIRT= 0
ORBS PER BLCK = 16 RESTRICTED_REF = 1
BLOCKING PARAMETERS:
NUM ROCC BLOCKS = 0 NUM AOCC BLOCKS= 3
NUM AVIRT BLOCKS= 2 NUM RVIRT BLOCKS= 0
ORBITALS/BLOCK = 3 1 1 3 1 1 1 1 1 1
BIRREP = A1 B1 B2 A1 B1 B2 A1 B1 A1 B1
EHF = -74.964328767
EMP2 = -75.002378705
EMP3 = -75.012879231
EMP4SDQ = -75.016089019
CCSD or (V)OO-CCD job: CPU 0.02 s wall 0.02 s
Doing only closed-shell triples contributions
EMP4 = -75.016143404
(2) or (T) job: CPU 0.02 s wall 0.04 s
CCMAN JOB: ALL CPU 0.04 s wall 0.06 s
Analysis of SCF Wavefunction
--------------------------------------------------------------
Orbital Energies (a.u.) and Symmetries
--------------------------------------------------------------
Alpha MOs, Restricted
-- Occupied --
-20.244 -1.251 -0.445 -0.603 -0.388
1 A1 2 A1 3 A1 1 B1 1 B2
-- Virtual --
0.571 0.709
4 A1 2 B1
Beta MOs, Restricted
-- Occupied --
-20.244 -1.251 -0.445 -0.603 -0.388
1 A1 2 A1 3 A1 1 B1 1 B2
-- Virtual --
0.571 0.709
4 A1 2 B1
--------------------------------------------------------------
Ground-State Mulliken Net Atomic Charges
Atom Charge (a.u.)
----------------------------------------
1 O -0.339214
2 H 0.169607
3 H 0.169607
----------------------------------------
Sum of atomic charges = 0.000000
-----------------------------------------------------------------
Cartesian Multipole Moments
-----------------------------------------------------------------
Charge (ESU x 10^10)
0.0000
Dipole Moment (Debye)
X 0.0000 Y 0.0000 Z -1.6735
Tot 1.6735
Quadrupole Moments (Debye-Ang)
XX -4.2950 XY 0.0000 YY -6.1213
XZ 0.0000 YZ 0.0000 ZZ -5.4175
Octopole Moments (Debye-Ang^2)
XXX 0.0000 XXY 0.0000 XYY 0.0000
YYY 0.0000 XXZ -0.5848 XYZ 0.0000
YYZ 0.0136 XZZ 0.0000 YZZ 0.0000
ZZZ -0.1457
Hexadecapole Moments (Debye-Ang^3)
XXXX -6.8264 XXXY 0.0000 XXYY -1.8585
XYYY 0.0000 YYYY -3.2614 XXXZ 0.0000
XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000
XXZZ -1.7504 XYZZ 0.0000 YYZZ -1.4123
XZZZ 0.0000 YZZZ 0.0000 ZZZZ -4.9965
-----------------------------------------------------------------
Archival summary:
1\1\gold\SP\ProcedureUnspecified\STO-3G\12\eric\SunJul612:46:322014SunJul612:46:322014\0\\#,ProcedureUnspecified,STO-3G,\\0,1\O\H,1,0.99\H,1,0.99,2,106\\HF=-74.9643288\\@
Total job time: 0.16s(wall), 0.14s(cpu)
Sun Jul 6 12:46:32 2014
*************************************************************
* *
* Thank you very much for using Q-Chem. Have a nice day. *
* *
*************************************************************
|
