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
|
Running Job 1 of 1 dvb_td.in
qchem dvb_td.in_4211.0 /home/eric/scratch/qchem/qchem4211/ 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 12:59:31 2014
Host:
0
Scratch files written to /home/eric/scratch/qchem/qchem4211//
May1314 814_zgan -1
Finally everything over in PARseQInput
--------------------------------------------------------------
User input:
--------------------------------------------------------------
$comment
Divinylbenzene, single point, TD-DFT (5 singlets, 5 triplets), RB3LYP/STO-3G
$end
$rem
method = b3lyp
basis = sto-3g
cis_n_roots = 5
$end
$molecule
0 1
C 0.27867948 -1.36683162 0.00000000
C 1.32303041 -0.44173575 0.00000000
C 1.04434506 0.92484978 0.00000000
C -0.27867948 1.36683162 0.00000000
C -1.32303041 0.44173575 0.00000000
C -1.04434506 -0.92484978 0.00000000
H 2.36595443 -0.79037726 0.00000000
H 1.86746094 1.65407997 0.00000000
H -2.36595443 0.79037726 0.00000000
H -1.86746094 -1.65407997 0.00000000
C -0.58659169 2.87589931 0.00000000
C 0.36350188 3.80076420 0.00000000
H -1.65647768 3.12394312 0.00000000
H 0.14429560 4.87693235 0.00000000
H 1.43338788 3.55272039 0.00000000
C 0.58659169 -2.87589931 0.00000000
C -0.36350188 -3.80076420 0.00000000
H 1.65647768 -3.12394312 0.00000000
H -0.14429560 -4.87693235 0.00000000
H -1.43338788 -3.55272039 0.00000000
$end
--------------------------------------------------------------
----------------------------------------------------------------
Standard Nuclear Orientation (Angstroms)
I Atom X Y Z
----------------------------------------------------------------
1 C 1.3668132833 0.2787694006 0.0000000000
2 C 0.4416487095 1.3230594681 0.0000000000
3 C -0.9249184834 1.0442842137 0.0000000000
4 C -1.3668132833 -0.2787694006 0.0000000000
5 C -0.4416487095 -1.3230594681 0.0000000000
6 C 0.9249184834 -1.0442842137 0.0000000000
7 H 0.7902216068 2.3660064222 0.0000000000
8 H -1.6542028230 1.8673521173 0.0000000000
9 H -0.7902216068 -2.3660064222 0.0000000000
10 H 1.6542028230 -1.8673521173 0.0000000000
11 C -2.8758607131 -0.5867808885 0.0000000000
12 C -3.8007881058 0.3632518344 0.0000000000
13 H -3.1238341368 -1.6566831945 0.0000000000
14 H -4.8769418324 0.1439747559 0.0000000000
15 H -3.5528146821 1.4331541504 0.0000000000
16 C 2.8758607131 0.5867808885 0.0000000000
17 C 3.8007881058 -0.3632518344 0.0000000000
18 H 3.1238341368 1.6566831945 0.0000000000
19 H 4.8769418324 -0.1439747559 0.0000000000
20 H 3.5528146821 -1.4331541504 0.0000000000
----------------------------------------------------------------
Molecular Point Group C2h NOp = 4
Largest Abelian Subgroup C2h NOp = 4
Nuclear Repulsion Energy = 450.0061381957 hartrees
There are 35 alpha and 35 beta electrons
Requested basis set is STO-3G
There are 30 shells and 60 basis functions
Total QAlloc Memory Limit 2000 MB
Mega-Array Size 61 MB
MEM_STATIC part 62 MB
A cutoff of 1.0D-11 yielded 402 shell pairs
There are 1776 function pairs
Smallest overlap matrix eigenvalue = 1.71E-01
Scale SEOQF with 1.000000e-01/1.000000e-01/1.000000e+00
Standard Electronic Orientation quadrupole field applied
Nucleus-field energy = 0.0000000194 hartrees
Guess from superposition of atomic densities
Warning: Energy on first SCF cycle will be non-variational
A restricted hybrid HF-DFT SCF calculation will be
performed using Pulay DIIS extrapolation
Exchange: 0.2000 Hartree-Fock + 0.0800 Slater + 0.7200 Becke88
Correlation: 0.8100 LYP + 0.1900 VWN1RPA
Using SG-1 standard quadrature grid
SCF converges when DIIS error is below 1.0E-08
---------------------------------------
Cycle Energy DIIS Error
---------------------------------------
1 -381.9237697848 1.39E-01
2 -382.2936857014 3.10E-03
3 -382.2938864924 3.37E-03
4 -382.2996520491 1.12E-03
5 -382.3003056434 3.23E-04
6 -382.3003614781 3.18E-05
7 -382.3003620917 4.08E-06
8 -382.3003620825 8.08E-07
9 -382.3003620379 2.35E-07
10 -382.3003620412 1.01E-07
11 -382.3003620405 9.12E-09 Convergence criterion met
---------------------------------------
SCF time: CPU 4.40 s wall 4.42 s
SCF energy in the final basis set = -382.3003620405
Total energy in the final basis set = -382.3003620405
OV_DIM: Setting MaxSz = 150
OV_DIM: Setting MaxSpc = 150
Direct TDDFT/TDA calculation will be performed
Exchange: 0.2000 Hartree-Fock + 0.0800 Slater + 0.7200 Becke88
Correlation: 0.8100 LYP + 0.1900 VWN1RPA
Using SG-1 standard quadrature grid
Triplet excitation energies requested
Singlet excitation energies requested
CIS energy converged when residual is below 10e- 6
---------------------------------------------------
Iter Rts Conv Rts Left Ttl Dev Max Dev
---------------------------------------------------
1 0 5 0.003726 0.001289
2 0 5 0.000616 0.000297
3 0 5 0.001152 0.000794
4 0 5 0.000118 0.000072
5 1 4 0.000012 0.000007
6 5 0 0.000002 0.000001 Roots Converged
---------------------------------------------------
Triplets done: starting singlet calculation
---------------------------------------------------
Iter Rts Conv Rts Left Ttl Dev Max Dev
---------------------------------------------------
7 0 5 0.013668 0.004814
8 0 5 0.005755 0.002240
9 0 5 0.003426 0.001907
10 0 5 0.000835 0.000510
11 2 3 0.000333 0.000248
12 3 2 0.000088 0.000066
13 3 2 0.000015 0.000013
14 4 1 0.000002 0.000001
15 5 0 0.000001 0.000001 Roots Converged
---------------------------------------------------
---------------------------------------------------
TDDFT/TDA Excitation Energies
---------------------------------------------------
Excited state 1: excitation energy (eV) = 3.6052
Total energy for state 1: -382.167872199532
Multiplicity: Triplet
Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z
Strength : 0.0000
D( 33) --> V( 3) amplitude = 0.2618
D( 34) --> V( 2) amplitude = 0.2125
D( 35) --> V( 1) amplitude = 0.9266
Excited state 2: excitation energy (eV) = 4.5675
Total energy for state 2: -382.132508661758
Multiplicity: Triplet
Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z
Strength : 0.0000
D( 32) --> V( 3) amplitude = -0.2631
D( 33) --> V( 1) amplitude = 0.7012
D( 33) --> V( 4) amplitude = 0.2381
D( 35) --> V( 3) amplitude = 0.6096
Excited state 3: excitation energy (eV) = 4.9905
Total energy for state 3: -382.116965984685
Multiplicity: Triplet
Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z
Strength : 0.0000
D( 34) --> V( 1) amplitude = 0.7005
D( 34) --> V( 2) amplitude = 0.2854
D( 35) --> V( 2) amplitude = 0.6085
Excited state 4: excitation energy (eV) = 5.0940
Total energy for state 4: -382.113160868433
Multiplicity: Triplet
Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z
Strength : 0.0000
D( 32) --> V( 1) amplitude = 0.2599
D( 34) --> V( 1) amplitude = -0.2206
D( 34) --> V( 2) amplitude = 0.8379
D( 35) --> V( 2) amplitude = -0.2449
Excited state 5: excitation energy (eV) = 5.5401
Total energy for state 5: -382.096766766366
Multiplicity: Triplet
Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z
Strength : 0.0000
D( 34) --> V( 1) amplitude = -0.6650
D( 35) --> V( 2) amplitude = 0.7378
Excited state 6: excitation energy (eV) = 5.6388
Total energy for state 6: -382.093141033035
Multiplicity: Singlet
Trans. Mom.: -0.1222 X 0.0442 Y 0.0000 Z
Strength : 0.0023
D( 34) --> V( 1) amplitude = 0.7247
D( 35) --> V( 2) amplitude = -0.6819
Excited state 7: excitation energy (eV) = 6.0376
Total energy for state 7: -382.078483979216
Multiplicity: Singlet
Trans. Mom.: 2.5216 X -0.0404 Y 0.0000 Z
Strength : 0.9408
D( 35) --> V( 1) amplitude = 0.9669
Excited state 8: excitation energy (eV) = 6.6210
Total energy for state 8: -382.057044233591
Multiplicity: Singlet
Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z
Strength : 0.0000
D( 33) --> V( 1) amplitude = 0.7612
D( 35) --> V( 3) amplitude = -0.6427
Excited state 9: excitation energy (eV) = 7.3316
Total energy for state 9: -382.030929214970
Multiplicity: Singlet
Trans. Mom.: -0.5413 X 0.9349 Y 0.0000 Z
Strength : 0.2096
D( 32) --> V( 2) amplitude = -0.3718
D( 34) --> V( 1) amplitude = 0.5918
D( 34) --> V( 4) amplitude = 0.2492
D( 35) --> V( 2) amplitude = 0.6527
Excited state 10: excitation energy (eV) = 7.5567
Total energy for state 10: -382.022659215734
Multiplicity: Singlet
Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z
Strength : 0.0000
D( 33) --> V( 2) amplitude = 0.8857
D( 34) --> V( 3) amplitude = -0.4536
---------------------------------------------------
Timing summary (seconds)
CPU time 11.06s
System time 0.00s
Wall time 11.08s
Analysis of SCF Wavefunction
--------------------------------------------------------------
Orbital Energies (a.u.) and Symmetries
--------------------------------------------------------------
Alpha MOs, Restricted
-- Occupied --
-10.018 -10.018 -10.008 -10.008 -10.007 -10.007 -10.006 -10.005
1 Bu 1 Ag 2 Bu 2 Ag 3 Bu 3 Ag 4 Bu 4 Ag
-9.992 -9.992 -0.818 -0.755 -0.721 -0.704 -0.670 -0.585
5 Ag 5 Bu 6 Ag 6 Bu 7 Ag 7 Bu 8 Bu 8 Ag
-0.561 -0.532 -0.512 -0.462 -0.439 -0.410 -0.400 -0.397
9 Ag 9 Bu 10 Ag 11 Ag 10 Bu 11 Bu 12 Bu 12 Ag
-0.376 -0.358 -0.349 -0.330 -0.305 -0.295 -0.281 -0.263
13 Bu 14 Bu 13 Ag 1 Au 15 Bu 14 Ag 15 Ag 1 Bg
-0.216 -0.198 -0.160
2 Au 2 Bg 3 Bg
-- Virtual --
0.050 0.091 0.116 0.181 0.280 0.319 0.330 0.365
3 Au 4 Au 4 Bg 5 Au 5 Bg 16 Ag 16 Bu 17 Bu
0.370 0.413 0.416 0.422 0.446 0.469 0.496 0.539
17 Ag 18 Bu 18 Ag 19 Bu 19 Ag 20 Bu 20 Ag 21 Ag
0.571 0.587 0.610 0.627 0.646 0.693 0.743 0.806
21 Bu 22 Ag 22 Bu 23 Bu 23 Ag 24 Ag 24 Bu 25 Ag
0.816
25 Bu
Beta MOs, Restricted
-- Occupied --
-10.018 -10.018 -10.008 -10.008 -10.007 -10.007 -10.006 -10.005
1 Bu 1 Ag 2 Bu 2 Ag 3 Bu 3 Ag 4 Bu 4 Ag
-9.992 -9.992 -0.818 -0.755 -0.721 -0.704 -0.670 -0.585
5 Ag 5 Bu 6 Ag 6 Bu 7 Ag 7 Bu 8 Bu 8 Ag
-0.561 -0.532 -0.512 -0.462 -0.439 -0.410 -0.400 -0.397
9 Ag 9 Bu 10 Ag 11 Ag 10 Bu 11 Bu 12 Bu 12 Ag
-0.376 -0.358 -0.349 -0.330 -0.305 -0.295 -0.281 -0.263
13 Bu 14 Bu 13 Ag 1 Au 15 Bu 14 Ag 15 Ag 1 Bg
-0.216 -0.198 -0.160
2 Au 2 Bg 3 Bg
-- Virtual --
0.050 0.091 0.116 0.181 0.280 0.319 0.330 0.365
3 Au 4 Au 4 Bg 5 Au 5 Bg 16 Ag 16 Bu 17 Bu
0.370 0.413 0.416 0.422 0.446 0.469 0.496 0.539
17 Ag 18 Bu 18 Ag 19 Bu 19 Ag 20 Bu 20 Ag 21 Ag
0.571 0.587 0.610 0.627 0.646 0.693 0.743 0.806
21 Bu 22 Ag 22 Bu 23 Bu 23 Ag 24 Ag 24 Bu 25 Ag
0.816
25 Bu
--------------------------------------------------------------
Ground-State Mulliken Net Atomic Charges
Atom Charge (a.u.)
----------------------------------------
1 C -0.004104
2 C -0.079244
3 C -0.077213
4 C -0.004104
5 C -0.079244
6 C -0.077213
7 H 0.078761
8 H 0.079722
9 H 0.078761
10 H 0.079722
11 C -0.075269
12 C -0.156380
13 H 0.078811
14 H 0.078363
15 H 0.076553
16 C -0.075269
17 C -0.156380
18 H 0.078811
19 H 0.078363
20 H 0.076553
----------------------------------------
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 0.0000
Tot 0.0000
Quadrupole Moments (Debye-Ang)
XX -50.9644 XY -0.1107 YY -50.1432
XZ 0.0000 YZ 0.0000 ZZ -58.5742
Octopole Moments (Debye-Ang^2)
XXX 0.0000 XXY 0.0000 XYY 0.0000
YYY 0.0000 XXZ 0.0000 XYZ 0.0000
YYZ 0.0000 XZZ 0.0000 YZZ 0.0000
ZZZ 0.0000
Hexadecapole Moments (Debye-Ang^3)
XXXX -1811.1616 XXXY 0.4958 XXYY -358.4243
XYYY 3.4692 YYYY -329.5792 XXXZ 0.0000
XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000
XXZZ -356.7119 XYZZ -0.0670 YYZZ -72.1347
XZZZ 0.0000 YZZZ 0.0000 ZZZZ -47.5456
-----------------------------------------------------------------
Archival summary:
1\1\gold\SP\ProcedureUnspecified\STO-3G\1010\eric\SunJul612:59:472014SunJul612:59:472014\0\\#,ProcedureUnspecified,STO-3G,\\0,1\C\C,1,1.3949\H,2,1.09968,1,119.988\C,2,1.39471,1,119.999,3,180,0\H,4,1.09966,2,120.011,1,-180,0\C,4,1.39516,2,120.009,1,0,0\C,6,1.3949,4,119.992,2,0,0\H,7,1.09968,6,119.988,4,-180,0\C,7,1.39471,6,119.999,4,0,0\H,9,1.09966,7,120.011,6,180,0\C,1,1.54016,2,120.005,3,0,0\H,11,1.09826,1,114.585,2,-180,0\C,11,1.32592,1,122.697,2,0,0\H,13,1.09826,11,122.718,1,0,0\H,13,1.09827,11,122.716,1,-180,0\C,6,1.54016,4,120.002,2,180,0\H,16,1.09826,6,114.585,4,0,0\C,16,1.32592,6,122.697,4,-180,0\H,18,1.09826,16,122.718,6,0,0\H,18,1.09827,16,122.716,6,180,0\\\@
Total job time: 15.60s(wall), 15.49s(cpu)
Sun Jul 6 12:59:47 2014
*************************************************************
* *
* Thank you very much for using Q-Chem. Have a nice day. *
* *
*************************************************************
|
