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Running Job 1 of 1 cbutadiene_rect_sf_cis.inp
qchem cbutadiene_rect_sf_cis.inp_3537.0 /mnt/beegfs/tmpdir/qchem3537/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s cbutadiene_rect_sf_cis.inp_3537.0 /mnt/beegfs/tmpdir/qchem3537/
Welcome to Q-Chem
A Quantum Leap Into The Future Of Chemistry
Q-Chem 5.2, Q-Chem, Inc., Pleasanton, CA (2019)
Yihan Shao, Zhengting Gan, E. Epifanovsky, A. T. B. Gilbert, M. Wormit,
J. Kussmann, A. W. Lange, A. Behn, Jia Deng, Xintian Feng, D. Ghosh,
M. Goldey, P. R. Horn, L. D. Jacobson, I. Kaliman, T. Kus, A. Landau,
Jie Liu, E. I. Proynov, R. M. Richard, R. P. Steele, E. J. Sundstrom,
H. L. Woodcock III, P. M. Zimmerman, D. Zuev, B. Albrecht, E. Alguire,
S. A. Baeppler, D. Barton, Z. Benda, Y. A. Bernard, E. J. Berquist,
K. B. Bravaya, H. Burton, D. Casanova, Chun-Min Chang, Yunqing Chen,
A. Chien, K. D. Closser, M. P. Coons, S. Coriani, S. Dasgupta,
A. L. Dempwolff, M. Diedenhofen, Hainam Do, R. G. Edgar, Po-Tung Fang,
S. Faraji, S. Fatehi, Qingguo Feng, K. D. Fenk, J. Fosso-Tande,
J. Gayvert, Qinghui Ge, A. Ghysels, G. Gidofalvi, J. Gomes,
J. Gonthier, A. Gunina, D. Hait, M. W. D. Hanson-Heine,
P. H. P. Harbach, A. W. Hauser, M. F. Herbst, J. E. Herr,
E. G. Hohenstein, Z. C. Holden, Kerwin Hui, B. C. Huynh, T.-C. Jagau,
Hyunjun Ji, B. Kaduk, K. Khistyaev, Jaehoon Kim, P. Klunzinger, K. Koh,
D. Kosenkov, L. Koulias, T. Kowalczyk, C. M. Krauter, A. Kunitsa,
Ka Un Lao, A. Laurent, K. V. Lawler, Joonho Lee, D. Lefrancois,
S. Lehtola, D. S. Levine, Yi-Pei Li, You-Sheng Lin, Fenglai Liu,
E. Livshits, A. Luenser, P. Manohar, E. Mansoor, S. F. Manzer,
Shan-Ping Mao, Yuezhi Mao, N. Mardirossian, A. V. Marenich,
T. Markovich, L. A. Martinez-Martinez, S. A. Maurer, N. J. Mayhall,
S. C. McKenzie, J.-M. Mewes, P. Morgante, A. F. Morrison,
J. W. Mullinax, K. Nanda, T. S. Nguyen-Beck, R. Olivares-Amaya,
J. A. Parkhill, Zheng Pei, T. M. Perrine, F. Plasser, P. Pokhilko,
S. Prager, A. Prociuk, E. Ramos, D. R. Rehn, F. Rob, M. Scheurer,
M. Schneider, N. Sergueev, S. M. Sharada, S. Sharma, D. W. Small,
T. Stauch, T. Stein, Yu-Chuan Su, A. J. W. Thom, A. Tkatchenko,
T. Tsuchimochi, N. M. Tubman, L. Vogt, M. L. Vidal, O. Vydrov,
M. A. Watson, J. Wenzel, M. de Wergifosse, T. A. Wesolowski, A. White,
J. Witte, A. Yamada, Jun Yang, K. Yao, S. Yeganeh, S. R. Yost,
Zhi-Qiang You, A. Zech, Igor Ying Zhang, Xing Zhang, Yan Zhao,
Ying Zhu, B. R. Brooks, G. K. L. Chan, C. J. Cramer, M. S. Gordon,
W. J. Hehre, A. Klamt, M. W. Schmidt, C. D. Sherrill, D. G. Truhlar,
A. Aspuru-Guzik, R. Baer, A. T. Bell, N. A. Besley, Jeng-Da Chai,
A. E. DePrince, III, R. A. DiStasio Jr., A. Dreuw, B. D. Dunietz,
T. R. Furlani, Chao-Ping Hsu, Yousung Jung, Jing Kong, D. S. Lambrecht,
WanZhen 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, B. Austin, J. Baker, G. J. O. Beran, K. Brandhorst,
S. T. Brown, E. F. C. Byrd, A. K. Chakraborty, C.-L. Cheng,
Siu Hung Chien, D. M. Chipman, D. L. Crittenden, H. Dachsel,
R. J. Doerksen, A. D. Dutoi, L. Fusti-Molnar, W. A. Goddard III,
A. Golubeva-Zadorozhnaya, S. R. Gwaltney, G. Hawkins, A. Heyden,
S. Hirata, G. Kedziora, F. J. Keil, C. Kelley, Jihan Kim, R. A. King,
R. Z. Khaliullin, P. P. Korambath, W. Kurlancheek, A. M. Lee, M. S. Lee,
S. V. Levchenko, Ching Yeh Lin, D. Liotard, R. C. Lochan, I. Lotan,
P. E. Maslen, N. Nair, D. P. O'Neill, D. Neuhauser, E. Neuscamman,
C. M. Oana, R. Olson, B. Peters, R. Peverati, P. A. Pieniazek,
Y. M. Rhee, J. Ritchie, M. A. Rohrdanz, E. Rosta, N. J. Russ,
H. F. Schaefer III, N. E. Schultz, N. Shenvi, A. C. Simmonett, A. Sodt,
D. Stuck, K. S. Thanthiriwatte, V. Vanovschi, Tao Wang, A. Warshel,
C. F. Williams, Q. Wu, X. Xu, W. Zhang
Please cite Q-Chem as follows:
Y. Shao et al., Mol. Phys. 113, 184-215 (2015)
DOI: 10.1080/00268976.2014.952696
Q-Chem 5.2.1 for Intel X86 EM64T Linux
Parts of Q-Chem use Armadillo 8.300.2 (Tropical Shenanigans).
http://arma.sourceforge.net/
Q-Chem begins on Tue Jan 5 16:08:56 2021
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem3537//
Jul1719 |scratch|qcdevops|jenkins|workspace|build_RNUM 6358
Processing $rem in /share/apps/common/q-chem/5.2.1/config/preferences:
MEM_TOTAL 5000
NAlpha2: 30
NElect 28
Mult 3
Checking the input file for inconsistencies... ...done.
--------------------------------------------------------------
User input:
--------------------------------------------------------------
$comment
SF-CIS
$end
$molecule
0 3
C
C 1 ccs
C 2 ccd 1 ccc
C 3 ccs 2 ccc 1 dihh
H 1 hc 2 hccs 3 dihc
H 2 hc 3 hccd 4 dihc
H 3 hc 4 hccs 1 dihc
H 4 hc 1 hccd 2 dihc
ccs 1.566000
ccd 1.343000
hc 1.074000
ccc 90.000
hccs 134.910
hccd 135.090
dihh 0.000
dihc 180.000
$end
$rem
JOBTYPE = sp
METHOD = HF
BASIS = CC-PVTZ
PURECART = 2222
SCF_CONVERGENCE = 9
THRESH = 12
MAX_SCF_CYCLES = 100
MAX_CIS_CYCLES = 100
SPIN_FLIP = TRUE
UNRESTRICTED = TRUE
CIS_N_ROOTS = 20
CIS_SINGLETS = TRUE
RPA = FALSE
$end
--------------------------------------------------------------
----------------------------------------------------------------
Standard Nuclear Orientation (Angstroms)
I Atom X Y Z
----------------------------------------------------------------
1 C 0.7830000000 0.6715000000 -0.0000000000
2 C -0.7830000000 0.6715000000 0.0000000000
3 C -0.7830000000 -0.6715000000 0.0000000000
4 C 0.7830000000 -0.6715000000 -0.0000000000
5 H 1.5412388325 1.4321246597 -0.0000000000
6 H -1.5412388325 1.4321246597 0.0000000000
7 H -1.5412388325 -1.4321246597 0.0000000000
8 H 1.5412388325 -1.4321246597 -0.0000000000
----------------------------------------------------------------
Molecular Point Group D2h NOp = 8
Largest Abelian Subgroup D2h NOp = 8
Nuclear Repulsion Energy = 98.88215601 hartrees
There are 15 alpha and 13 beta electrons
Q-Chem warning in module forms1/BasisType.C, line 1983:
You are not using the predefined 5D/6D in this basis set.
Requested basis set is cc-pVTZ
There are 64 shells and 200 basis functions
Total QAlloc Memory Limit 5000 MB
Mega-Array Size 188 MB
MEM_STATIC part 192 MB
Distance Matrix (Angstroms)
C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6)
C ( 2) 1.566000
C ( 3) 2.063009 1.343000
C ( 4) 1.343000 2.063009 1.566000
H ( 5) 1.074000 2.445534 3.134856 2.236104
H ( 6) 2.445534 1.074000 2.236104 3.134856 3.082478
H ( 7) 3.134856 2.236104 1.074000 2.445534 4.207801 2.864249
H ( 8) 2.236104 3.134856 2.445534 1.074000 2.864249 4.207801
H ( 7)
H ( 8) 3.082478
A cutoff of 1.0D-12 yielded 2050 shell pairs
There are 20280 function pairs
Smallest overlap matrix eigenvalue = 3.76E-05
Scale SEOQF with 1.000000e-01/1.000000e+00/1.000000e+00
Standard Electronic Orientation quadrupole field applied
Nucleus-field energy = 0.0000000145 hartrees
Guess from superposition of atomic densities
Warning: Energy on first SCF cycle will be non-variational
SAD guess density has 10.376820 electrons
-----------------------------------------------------------------------
General SCF calculation program by
Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White,
David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small,
Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky,
Bang C. Huynh
-----------------------------------------------------------------------
Hartree-Fock
A unrestricted SCF calculation will be
performed using DIIS
SCF converges when DIIS error is below 1.0e-09
---------------------------------------
Cycle Energy DIIS error
---------------------------------------
1 -37.1114809455 2.35e-02
2 -97.8698489975 9.55e-02
3 -100.3907586248 9.37e-02
4 -100.4400959359 9.37e-02
5 -100.3927340204 9.37e-02
6 -100.4730917537 9.37e-02
7 -100.5980399516 9.36e-02
8 -102.1452289669 9.30e-02
9 -102.1439632993 9.30e-02
10 -101.8449863495 9.31e-02
11 -101.8885630655 9.31e-02
12 -101.8205917722 9.31e-02
13 -100.9973636842 9.33e-02
14 -101.8304148024 9.31e-02
15 -101.8019778143 9.31e-02
16 -101.7940958779 9.31e-02
17 -152.7626613591 3.83e-03
18 -153.2154709202 1.64e-03
19 -153.2849301162 5.67e-04
20 -153.3047155703 2.91e-04
21 -153.3124238371 9.15e-05
22 -153.3139657884 4.92e-05
23 -153.3147234605 2.99e-05
24 -153.3150675683 1.10e-05
25 -153.3151077439 2.94e-06
26 -153.3151093774 6.73e-07
27 -153.3151094290 1.78e-07
28 -153.3151094318 5.68e-08
29 -153.3151094320 1.74e-08
30 -153.3151094323 4.89e-09
31 -153.3151094323 9.92e-10 Convergence criterion met
---------------------------------------
SCF time: CPU 42.55s wall 43.00s
<S^2> = 2.010537582
SCF energy in the final basis set = -153.3151094323
Total energy in the final basis set = -153.3151094323
Spin-flip UCIS calculation will be performed
CIS energy converged when residual is below 10e- 6
---------------------------------------------------
Iter Rts Conv Rts Left Ttl Dev Max Dev
---------------------------------------------------
1 0 20 0.021483 0.001955
2 0 20 0.005497 0.001613
3 0 20 0.002693 0.001072
4 0 20 0.003220 0.002445
5 4 16 0.001023 0.000724
6 14 6 0.000269 0.000134
7 17 3 0.000084 0.000044
8 18 2 0.000032 0.000020
9 18 2 0.000012 0.000005
10 20 0 0.000007 0.000001 Roots Converged
---------------------------------------------------
---------------------------------------------------
SF-CIS Excitation Energies
(The first "excited" state might be the ground state)
---------------------------------------------------
Excited state 1: excitation energy (eV) = -9.9412
Total energy for state 1: -153.68044219 au
<S**2> : 0.0251
S( 2) --> S( 1) amplitude = 0.9948 alpha
Excited state 2: excitation energy (eV) = -4.4011
Total energy for state 2: -153.47684707 au
<S**2> : 1.0197
S( 1) --> S( 1) amplitude = -0.5855 alpha
S( 2) --> S( 2) amplitude = 0.7992 alpha
Excited state 3: excitation energy (eV) = -3.8203
Total energy for state 3: -153.45550140 au
<S**2> : 1.0168
S( 1) --> S( 1) amplitude = 0.7998 alpha
S( 2) --> S( 2) amplitude = 0.5881 alpha
Excited state 4: excitation energy (eV) = 0.1073
Total energy for state 4: -153.31116693 au
<S**2> : 1.9686
D( 12) --> S( 1) amplitude = -0.5589
S( 2) --> V( 3) amplitude = 0.6777 alpha
S( 2) --> V( 6) amplitude = -0.4412 alpha
Excited state 5: excitation energy (eV) = 0.2273
Total energy for state 5: -153.30675699 au
<S**2> : 1.0341
D( 13) --> S( 1) amplitude = 0.2437
S( 2) --> V( 5) amplitude = 0.9500 alpha
Excited state 6: excitation energy (eV) = 0.5920
Total energy for state 6: -153.29335290 au
<S**2> : 1.0107
S( 2) --> V( 1) amplitude = 0.9911 alpha
Excited state 7: excitation energy (eV) = 0.7026
Total energy for state 7: -153.28928830 au
<S**2> : 0.1423
D( 12) --> S( 1) amplitude = 0.7802
S( 2) --> V( 3) amplitude = 0.5700 alpha
S( 2) --> V( 6) amplitude = -0.1657 alpha
Excited state 8: excitation energy (eV) = 0.7588
Total energy for state 8: -153.28722446 au
<S**2> : 1.9588
D( 13) --> V( 5) amplitude = -0.2013
S( 1) --> S( 2) amplitude = 0.9347 alpha
S( 1) --> V( 15) amplitude = -0.1539 alpha
S( 2) --> V( 2) amplitude = 0.2044 alpha
Excited state 9: excitation energy (eV) = 1.0167
Total energy for state 9: -153.27774567 au
<S**2> : 1.0267
D( 13) --> S( 1) amplitude = 0.9525
S( 2) --> V( 5) amplitude = -0.2519 alpha
Excited state 10: excitation energy (eV) = 1.0890
Total energy for state 10: -153.27509000 au
<S**2> : 1.0577
S( 1) --> S( 2) amplitude = -0.2042 alpha
S( 2) --> V( 2) amplitude = 0.9682 alpha
Excited state 11: excitation energy (eV) = 1.3326
Total energy for state 11: -153.26613800 au
<S**2> : 1.0217
D( 10) --> S( 1) amplitude = -0.1740
S( 2) --> V( 4) amplitude = 0.9635 alpha
Excited state 12: excitation energy (eV) = 2.3080
Total energy for state 12: -153.23029076 au
<S**2> : 0.9742
S( 2) --> V( 3) amplitude = 0.4527 alpha
S( 2) --> V( 6) amplitude = 0.8671 alpha
Excited state 13: excitation energy (eV) = 2.5170
Total energy for state 13: -153.22261020 au
<S**2> : 1.0470
D( 10) --> S( 1) amplitude = 0.9218
S( 2) --> V( 4) amplitude = 0.2136 alpha
S( 2) --> V( 11) amplitude = 0.1731 alpha
Excited state 14: excitation energy (eV) = 3.1125
Total energy for state 14: -153.20072594 au
<S**2> : 1.0130
S( 2) --> V( 7) amplitude = 0.9946 alpha
Excited state 15: excitation energy (eV) = 3.2634
Total energy for state 15: -153.19518338 au
<S**2> : 1.0319
D( 11) --> S( 1) amplitude = 0.9758
Excited state 16: excitation energy (eV) = 3.8387
Total energy for state 16: -153.17404020 au
<S**2> : 1.9565
D( 10) --> S( 1) amplitude = 0.2071
D( 13) --> S( 2) amplitude = -0.6196
S( 1) --> V( 5) amplitude = 0.7069 alpha
S( 1) --> V( 19) amplitude = 0.1904 alpha
Excited state 17: excitation energy (eV) = 4.1529
Total energy for state 17: -153.16249438 au
<S**2> : 1.0117
S( 2) --> V( 8) amplitude = 0.9822 alpha
Excited state 18: excitation energy (eV) = 5.0065
Total energy for state 18: -153.13112358 au
<S**2> : 1.0151
S( 2) --> V( 9) amplitude = 0.9897 alpha
Excited state 19: excitation energy (eV) = 5.5590
Total energy for state 19: -153.11081920 au
<S**2> : 1.0160
S( 2) --> V( 10) amplitude = 0.9964 alpha
Excited state 20: excitation energy (eV) = 6.4399
Total energy for state 20: -153.07844714 au
<S**2> : 1.0219
D( 9) --> S( 1) amplitude = -0.1691
D( 10) --> S( 1) amplitude = -0.1973
S( 2) --> V( 11) amplitude = 0.9396 alpha
---------------------------------------------------
SETman timing summary (seconds)
CPU time 104.52s
System time 0.00s
Wall time 111.52s
--------------------------------------------------------------
Orbital Energies (a.u.) and Symmetries
--------------------------------------------------------------
Alpha MOs, Unrestricted
-- Occupied --
-11.299 -11.298 -11.297 -11.297 -1.246 -0.965 -0.915 -0.763
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 2 B1g
-0.760 -0.623 -0.613 -0.545 -0.531 -0.322 -0.044
3 Ag 4 Ag 3 B3u 3 B2u 1 B1u 1 B2g 4 B3u
-- Virtual --
0.035 0.130 0.153 0.161 0.203 0.205 0.274 0.282
1 B3g 5 Ag 3 B1g 4 B2u 5 B3u 1 Au 6 Ag 5 B2u
0.327 0.352 0.366 0.412 0.436 0.460 0.470 0.475
7 Ag 4 B1g 2 B1u 6 B3u 2 B2g 5 B1g 8 Ag 2 B3g
0.481 0.516 0.558 0.561 0.581 0.593 0.594 0.660
6 B2u 7 B3u 9 Ag 2 Au 8 B3u 6 B1g 7 B2u 8 B2u
0.669 0.677 0.777 0.795 0.846 0.858 0.883 0.908
7 B1g 3 B1u 4 B1u 9 B3u 9 B2u 3 B3g 3 B2g 8 B1g
1.010 1.024 1.046 1.067 1.092 1.143 1.146 1.155
9 B1g 10 Ag 11 Ag 12 Ag 10 B2u 3 Au 4 B2g 10 B3u
1.173 1.197 1.237 1.257 1.276 1.318 1.349 1.374
5 B1u 4 B3g 11 B3u 11 B2u 12 B3u 13 Ag 10 B1g 12 B2u
1.425 1.454 1.472 1.485 1.489 1.493 1.497 1.576
4 Au 14 Ag 11 B1g 5 B2g 5 B3g 13 B3u 13 B2u 12 B1g
1.636 1.717 1.776 1.777 1.831 1.835 1.917 2.018
5 Au 13 B1g 14 B3u 15 Ag 14 B1g 6 B1u 14 B2u 6 B2g
2.044 2.103 2.196 2.324 2.375 2.555 2.559 2.582
16 Ag 6 B3g 17 Ag 15 B2u 15 B3u 16 B3u 7 B1u 18 Ag
2.588 2.648 2.661 2.683 2.727 2.773 2.783 2.822
15 B1g 8 B1u 6 Au 16 B2u 19 Ag 9 B1u 17 B3u 17 B2u
2.887 2.899 2.958 2.985 2.988 2.990 3.151 3.169
7 B3g 7 B2g 18 B2u 20 Ag 16 B1g 18 B3u 19 B2u 21 Ag
3.170 3.199 3.225 3.233 3.240 3.250 3.289 3.337
17 B1g 19 B3u 8 B3g 22 Ag 8 B2g 10 B1u 9 B2g 20 B3u
3.348 3.360 3.394 3.415 3.426 3.430 3.441 3.463
7 Au 11 B1u 18 B1g 9 B3g 20 B2u 8 Au 10 B3g 10 B2g
3.521 3.559 3.589 3.607 3.649 3.676 3.739 3.740
23 Ag 19 B1g 20 B1g 21 B2u 21 B3u 22 B3u 24 Ag 9 Au
3.746 3.755 3.810 3.836 3.845 3.867 3.877 3.882
11 B2g 22 B2u 12 B1u 25 Ag 23 B2u 21 B1g 11 B3g 10 Au
3.887 3.966 4.028 4.066 4.083 4.093 4.134 4.181
23 B3u 24 B3u 13 B1u 12 B2g 24 B2u 22 B1g 14 B1u 25 B3u
4.197 4.237 4.240 4.251 4.258 4.288 4.295 4.447
12 B3g 26 Ag 11 Au 25 B2u 23 B1g 13 B3g 13 B2g 14 B2g
4.460 4.463 4.575 4.618 4.642 4.713 4.715 4.736
27 Ag 12 Au 24 B1g 26 B3u 26 B2u 28 Ag 27 B3u 25 B1g
4.857 4.983 4.986 4.990 5.088 5.116 5.138 5.153
14 B3g 15 B1u 29 Ag 13 Au 27 B2u 28 B2u 28 B3u 30 Ag
5.185 5.210 5.277 5.330 5.360 5.398 5.404 5.494
26 B1g 31 Ag 27 B1g 29 B2u 15 B2g 14 Au 15 B3g 28 B1g
5.515 5.585 5.984 6.006 6.014 6.047 6.381 6.505
29 B3u 32 Ag 30 B3u 15 Au 29 B1g 30 B2u 31 B3u 33 Ag
6.623 6.640 7.100 7.282 7.963 8.017 8.100 8.545
30 B1g 31 B2u 32 B3u 32 B2u 33 B3u 34 Ag 31 B1g 34 B3u
8.682 8.750 8.823 9.831 10.017 11.906 15.224 20.243
33 B2u 34 B2u 32 B1g 33 B1g 34 B1g 35 Ag 35 B3u 35 B2u
30.617
35 B1g
Beta MOs, Unrestricted
-- Occupied --
-11.287 -11.287 -11.285 -11.285 -1.175 -0.937 -0.824 -0.705
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag
-0.702 -0.578 -0.514 -0.513 -0.311
2 B1g 3 B3u 4 Ag 1 B1u 1 B2g
-- Virtual --
-0.134 0.054 0.160 0.172 0.172 0.180 0.215 0.265
3 B2u 1 B3g 5 Ag 4 B2u 4 B3u 3 B1g 1 Au 5 B3u
0.285 0.310 0.357 0.373 0.417 0.443 0.447 0.482
6 Ag 5 B2u 7 Ag 2 B1u 4 B1g 6 B3u 2 B2g 5 B1g
0.488 0.491 0.506 0.556 0.571 0.574 0.601 0.602
2 B3g 6 B2u 8 Ag 7 B3u 2 Au 9 Ag 8 B3u 6 B1g
0.614 0.690 0.693 0.714 0.788 0.807 0.863 0.878
7 B2u 3 B1u 8 B2u 7 B1g 4 B1u 9 B3u 9 B2u 3 B3g
0.890 0.930 1.037 1.053 1.058 1.079 1.112 1.154
3 B2g 8 B1g 9 B1g 10 Ag 11 Ag 12 Ag 10 B2u 3 Au
1.164 1.169 1.180 1.203 1.261 1.273 1.300 1.339
4 B2g 10 B3u 5 B1u 4 B3g 11 B3u 11 B2u 12 B3u 13 Ag
1.368 1.386 1.433 1.476 1.487 1.491 1.505 1.508
10 B1g 12 B2u 4 Au 14 Ag 11 B1g 5 B2g 5 B3g 13 B3u
1.511 1.593 1.645 1.727 1.790 1.792 1.841 1.846
13 B2u 12 B1g 5 Au 13 B1g 14 B3u 15 Ag 6 B1u 14 B1g
1.938 2.024 2.055 2.108 2.214 2.342 2.384 2.569
14 B2u 6 B2g 16 Ag 6 B3g 17 Ag 15 B2u 15 B3u 16 B3u
2.591 2.595 2.597 2.653 2.667 2.705 2.755 2.782
7 B1u 18 Ag 15 B1g 8 B1u 6 Au 16 B2u 19 Ag 9 B1u
2.794 2.841 2.902 2.915 2.986 2.998 3.000 3.001
17 B3u 17 B2u 7 B2g 7 B3g 18 B2u 16 B1g 20 Ag 18 B3u
3.164 3.184 3.189 3.221 3.233 3.251 3.255 3.264
19 B2u 21 Ag 17 B1g 19 B3u 8 B3g 8 B2g 22 Ag 10 B1u
3.308 3.342 3.356 3.370 3.414 3.431 3.440 3.450
9 B2g 20 B3u 7 Au 11 B1u 18 B1g 9 B3g 20 B2u 8 Au
3.459 3.470 3.533 3.572 3.596 3.619 3.665 3.690
10 B3g 10 B2g 23 Ag 19 B1g 20 B1g 21 B2u 21 B3u 22 B3u
3.748 3.760 3.761 3.775 3.815 3.846 3.857 3.876
9 Au 11 B2g 24 Ag 22 B2u 12 B1u 25 Ag 23 B2u 21 B1g
3.885 3.894 3.902 3.976 4.038 4.071 4.101 4.106
11 B3g 10 Au 23 B3u 24 B3u 13 B1u 12 B2g 24 B2u 22 B1g
4.142 4.192 4.202 4.248 4.249 4.264 4.267 4.294
14 B1u 25 B3u 12 B3g 26 Ag 11 Au 25 B2u 23 B1g 13 B3g
4.302 4.458 4.470 4.473 4.590 4.625 4.652 4.724
13 B2g 14 B2g 27 Ag 12 Au 24 B1g 26 B3u 26 B2u 28 Ag
4.733 4.745 4.863 4.991 4.992 4.998 5.096 5.127
27 B3u 25 B1g 14 B3g 15 B1u 29 Ag 13 Au 27 B2u 28 B2u
5.145 5.161 5.201 5.218 5.284 5.341 5.367 5.401
28 B3u 30 Ag 26 B1g 31 Ag 27 B1g 29 B2u 15 B2g 14 Au
5.413 5.505 5.525 5.597 5.996 6.013 6.027 6.057
15 B3g 28 B1g 29 B3u 32 Ag 30 B3u 15 Au 29 B1g 30 B2u
6.386 6.515 6.635 6.647 7.108 7.293 7.971 8.026
31 B3u 33 Ag 30 B1g 31 B2u 32 B3u 32 B2u 33 B3u 34 Ag
8.109 8.553 8.687 8.758 8.832 9.840 10.022 11.910
31 B1g 34 B3u 33 B2u 34 B2u 32 B1g 33 B1g 34 B1g 35 Ag
15.230 20.248 30.623
35 B3u 35 B2u 35 B1g
--------------------------------------------------------------
Ground-State Mulliken Net Atomic Charges
Atom Charge (a.u.) Spin (a.u.)
--------------------------------------------------------
1 C -0.137594 0.275226
2 C -0.137594 0.275226
3 C -0.137594 0.275226
4 C -0.137594 0.275226
5 H 0.137594 0.224774
6 H 0.137594 0.224774
7 H 0.137594 0.224774
8 H 0.137594 0.224774
--------------------------------------------------------
Sum of atomic charges = 0.000000
Sum of spin charges = 2.000000
-----------------------------------------------------------------
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 -33.0620 XY 0.0000 YY -21.0267
XZ -0.0000 YZ 0.0000 ZZ -28.2035
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 -245.7846 XXXY 0.0000 XXYY -49.1181
XYYY 0.0000 YYYY -122.7122 XXXZ 0.0000
XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000
XXZZ -44.2362 XYZZ 0.0000 YYZZ -27.8600
XZZZ -0.0000 YZZZ 0.0000 ZZZZ -34.9493
-----------------------------------------------------------------
Archival summary:
1\1\lcpq-curie.ups-tlse.fr\SP\HF\BasisUnspecified\44(3)\emonino\TueJan516:11:312021TueJan516:11:312021\0\\#,HF,BasisUnspecified,\\0,3\C\H,1,1.074\C,1,1.343,2,135.09\H,3,1.074,1,135.09,2,0,0\C,3,1.566,1,90,2,-180,0\H,5,1.074,3,134.91,1,180,0\C,5,1.343,3,90,1,-0,0\H,7,1.074,5,135.09,3,180,0\\HF=-153.315109\\@
Total job time: 155.09s(wall), 147.35s(cpu)
Tue Jan 5 16:11:31 2021
*************************************************************
* *
* Thank you very much for using Q-Chem. Have a nice day. *
* *
*************************************************************

604
output/cbutadiene/SF-CIS/cbutadiene_square_sf_cis.log Normal file
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@ -0,0 +1,604 @@
Running Job 1 of 1 cbutadiene_square_sf_cis.inp
qchem cbutadiene_square_sf_cis.inp_38378.0 /mnt/beegfs/tmpdir/qchem38378/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s cbutadiene_square_sf_cis.inp_38378.0 /mnt/beegfs/tmpdir/qchem38378/
Welcome to Q-Chem
A Quantum Leap Into The Future Of Chemistry
Q-Chem 5.2, Q-Chem, Inc., Pleasanton, CA (2019)
Yihan Shao, Zhengting Gan, E. Epifanovsky, A. T. B. Gilbert, M. Wormit,
J. Kussmann, A. W. Lange, A. Behn, Jia Deng, Xintian Feng, D. Ghosh,
M. Goldey, P. R. Horn, L. D. Jacobson, I. Kaliman, T. Kus, A. Landau,
Jie Liu, E. I. Proynov, R. M. Richard, R. P. Steele, E. J. Sundstrom,
H. L. Woodcock III, P. M. Zimmerman, D. Zuev, B. Albrecht, E. Alguire,
S. A. Baeppler, D. Barton, Z. Benda, Y. A. Bernard, E. J. Berquist,
K. B. Bravaya, H. Burton, D. Casanova, Chun-Min Chang, Yunqing Chen,
A. Chien, K. D. Closser, M. P. Coons, S. Coriani, S. Dasgupta,
A. L. Dempwolff, M. Diedenhofen, Hainam Do, R. G. Edgar, Po-Tung Fang,
S. Faraji, S. Fatehi, Qingguo Feng, K. D. Fenk, J. Fosso-Tande,
J. Gayvert, Qinghui Ge, A. Ghysels, G. Gidofalvi, J. Gomes,
J. Gonthier, A. Gunina, D. Hait, M. W. D. Hanson-Heine,
P. H. P. Harbach, A. W. Hauser, M. F. Herbst, J. E. Herr,
E. G. Hohenstein, Z. C. Holden, Kerwin Hui, B. C. Huynh, T.-C. Jagau,
Hyunjun Ji, B. Kaduk, K. Khistyaev, Jaehoon Kim, P. Klunzinger, K. Koh,
D. Kosenkov, L. Koulias, T. Kowalczyk, C. M. Krauter, A. Kunitsa,
Ka Un Lao, A. Laurent, K. V. Lawler, Joonho Lee, D. Lefrancois,
S. Lehtola, D. S. Levine, Yi-Pei Li, You-Sheng Lin, Fenglai Liu,
E. Livshits, A. Luenser, P. Manohar, E. Mansoor, S. F. Manzer,
Shan-Ping Mao, Yuezhi Mao, N. Mardirossian, A. V. Marenich,
T. Markovich, L. A. Martinez-Martinez, S. A. Maurer, N. J. Mayhall,
S. C. McKenzie, J.-M. Mewes, P. Morgante, A. F. Morrison,
J. W. Mullinax, K. Nanda, T. S. Nguyen-Beck, R. Olivares-Amaya,
J. A. Parkhill, Zheng Pei, T. M. Perrine, F. Plasser, P. Pokhilko,
S. Prager, A. Prociuk, E. Ramos, D. R. Rehn, F. Rob, M. Scheurer,
M. Schneider, N. Sergueev, S. M. Sharada, S. Sharma, D. W. Small,
T. Stauch, T. Stein, Yu-Chuan Su, A. J. W. Thom, A. Tkatchenko,
T. Tsuchimochi, N. M. Tubman, L. Vogt, M. L. Vidal, O. Vydrov,
M. A. Watson, J. Wenzel, M. de Wergifosse, T. A. Wesolowski, A. White,
J. Witte, A. Yamada, Jun Yang, K. Yao, S. Yeganeh, S. R. Yost,
Zhi-Qiang You, A. Zech, Igor Ying Zhang, Xing Zhang, Yan Zhao,
Ying Zhu, B. R. Brooks, G. K. L. Chan, C. J. Cramer, M. S. Gordon,
W. J. Hehre, A. Klamt, M. W. Schmidt, C. D. Sherrill, D. G. Truhlar,
A. Aspuru-Guzik, R. Baer, A. T. Bell, N. A. Besley, Jeng-Da Chai,
A. E. DePrince, III, R. A. DiStasio Jr., A. Dreuw, B. D. Dunietz,
T. R. Furlani, Chao-Ping Hsu, Yousung Jung, Jing Kong, D. S. Lambrecht,
WanZhen 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, B. Austin, J. Baker, G. J. O. Beran, K. Brandhorst,
S. T. Brown, E. F. C. Byrd, A. K. Chakraborty, C.-L. Cheng,
Siu Hung Chien, D. M. Chipman, D. L. Crittenden, H. Dachsel,
R. J. Doerksen, A. D. Dutoi, L. Fusti-Molnar, W. A. Goddard III,
A. Golubeva-Zadorozhnaya, S. R. Gwaltney, G. Hawkins, A. Heyden,
S. Hirata, G. Kedziora, F. J. Keil, C. Kelley, Jihan Kim, R. A. King,
R. Z. Khaliullin, P. P. Korambath, W. Kurlancheek, A. M. Lee, M. S. Lee,
S. V. Levchenko, Ching Yeh Lin, D. Liotard, R. C. Lochan, I. Lotan,
P. E. Maslen, N. Nair, D. P. O'Neill, D. Neuhauser, E. Neuscamman,
C. M. Oana, R. Olson, B. Peters, R. Peverati, P. A. Pieniazek,
Y. M. Rhee, J. Ritchie, M. A. Rohrdanz, E. Rosta, N. J. Russ,
H. F. Schaefer III, N. E. Schultz, N. Shenvi, A. C. Simmonett, A. Sodt,
D. Stuck, K. S. Thanthiriwatte, V. Vanovschi, Tao Wang, A. Warshel,
C. F. Williams, Q. Wu, X. Xu, W. Zhang
Please cite Q-Chem as follows:
Y. Shao et al., Mol. Phys. 113, 184-215 (2015)
DOI: 10.1080/00268976.2014.952696
Q-Chem 5.2.1 for Intel X86 EM64T Linux
Parts of Q-Chem use Armadillo 8.300.2 (Tropical Shenanigans).
http://arma.sourceforge.net/
Q-Chem begins on Mon Dec 21 08:16:21 2020
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem38378//
Jul1719 |scratch|qcdevops|jenkins|workspace|build_RNUM 6358
Processing $rem in /share/apps/common/q-chem/5.2.1/config/preferences:
MEM_TOTAL 5000
NAlpha2: 30
NElect 28
Mult 3
Checking the input file for inconsistencies... ...done.
--------------------------------------------------------------
User input:
--------------------------------------------------------------
$comment
SF-CIS
$end
$molecule
0 3
C
C 1 cc
C 2 cc 1 ccc
C 3 cc 2 ccc 1 dihc
H 1 hc 2 hcc 3 dihh
H 2 hc 3 hcc 4 dihh
H 3 hc 4 hcc 1 dihh
H 4 hc 1 hcc 2 dihh
cc 1.439000
ccc 90.000
ccc 90.000
dihc 0.000
hc 1.073000
hcc 135.000
dihh 180.000
$end
$rem
JOBTYPE = sp
METHOD = HF
BASIS = CC-PVTZ
PURECART = 2222
SCF_CONVERGENCE = 9
THRESH = 12
MAX_SCF_CYCLES = 100
MAX_CIS_CYCLES = 100
SPIN_FLIP = TRUE
UNRESTRICTED = TRUE
CIS_N_ROOTS = 20
CIS_SINGLETS = TRUE
RPA = FALSE
$end
--------------------------------------------------------------
----------------------------------------------------------------
Standard Nuclear Orientation (Angstroms)
I Atom X Y Z
----------------------------------------------------------------
1 C 1.0175266581 -0.0000000000 -0.0000000000
2 C -0.0000000000 1.0175266581 0.0000000000
3 C -1.0175266581 0.0000000000 0.0000000000
4 C -0.0000000000 -1.0175266581 -0.0000000000
5 H 2.0905266581 -0.0000000000 -0.0000000000
6 H -0.0000000000 2.0905266581 -0.0000000000
7 H -2.0905266581 -0.0000000000 0.0000000000
8 H 0.0000000000 -2.0905266581 -0.0000000000
----------------------------------------------------------------
Molecular Point Group D4h NOp = 16
Largest Abelian Subgroup D2h NOp = 8
Nuclear Repulsion Energy = 99.49319151 hartrees
There are 15 alpha and 13 beta electrons
Q-Chem warning in module forms1/BasisType.C, line 1983:
You are not using the predefined 5D/6D in this basis set.
Requested basis set is cc-pVTZ
There are 64 shells and 200 basis functions
Total QAlloc Memory Limit 5000 MB
Mega-Array Size 188 MB
MEM_STATIC part 192 MB
Distance Matrix (Angstroms)
C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6)
C ( 2) 1.439000
C ( 3) 2.035053 1.439000
C ( 4) 1.439000 2.035053 1.439000
H ( 5) 1.073000 2.325008 3.108053 2.325008
H ( 6) 2.325008 1.073000 2.325008 3.108053 2.956451
H ( 7) 3.108053 2.325008 1.073000 2.325008 4.181053 2.956451
H ( 8) 2.325008 3.108053 2.325008 1.073000 2.956451 4.181053
H ( 7)
H ( 8) 2.956451
A cutoff of 1.0D-12 yielded 2054 shell pairs
There are 20304 function pairs
Smallest overlap matrix eigenvalue = 3.56E-05
Scale SEOQF with 1.000000e-01/1.000000e-01/1.000000e+00
Standard Electronic Orientation quadrupole field applied
Nucleus-field energy = 0.0000000023 hartrees
Guess from superposition of atomic densities
Warning: Energy on first SCF cycle will be non-variational
SAD guess density has 10.376820 electrons
-----------------------------------------------------------------------
General SCF calculation program by
Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White,
David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small,
Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky,
Bang C. Huynh
-----------------------------------------------------------------------
Hartree-Fock
A unrestricted SCF calculation will be
performed using DIIS
SCF converges when DIIS error is below 1.0e-09
---------------------------------------
Cycle Energy DIIS error
---------------------------------------
1 -36.8510743982 3.57e-02
2 -22.4446115747 8.94e-02
3 -35538.5187241025 3.90e+02
4 -35204.7072000789 3.83e+02
5 -35129.3249355195 3.81e+02
6 -34207.2588958865 3.74e+02
7 -34317.3194266542 3.71e+02
8 -34090.3077798980 3.71e+02
9 -30554.5184474533 3.44e+02
10 -30191.4492174965 3.43e+02
11 -29419.6705915995 3.34e+02
12 -29375.9659002242 3.34e+02
13 -29809.6435923873 3.35e+02
14 -29644.7067766057 3.36e+02
15 -29228.0356055243 3.34e+02
16 -29601.0089249670 3.34e+02
17 -1016.6164721521 4.63e+00
18 60.2155212205 1.20e-01
19 -130.6794008718 3.42e-02
20 -157.1038930953 3.94e+00
21 399684.0629353651 1.55e+03
22 7275.9157290089 4.16e+01
23 -90.7668795742 6.83e+00
24 -140.0624505949 4.52e+00
25 -151.3699553440 3.80e+00
26 -170.1276092450 2.77e+00
27 -163.8831561989 3.06e+00
28 -165.5569922787 3.18e+00
29 -189.4036677023 1.90e+00
30 -191.9720718347 1.45e+00
31 -178.5727945070 2.54e+00
32 -184.5087270811 1.88e+00
33 -182.8476933833 2.07e+00
34 -146.9504481720 1.65e-02
35 -125.7652599972 3.27e-02
36 -152.0913066478 9.31e-03
37 -217.7176793833 4.42e-01
38 -217.1512625989 4.42e-01
39 -187.0836289033 3.43e-01
40 -34659.8061288821 2.33e+02
41 -221.0886926633 4.73e-01
42 -207.3945292505 5.83e-01
43 -5966.6611529148 2.53e+01
44 -597.2286751384 1.37e+00
45 -153.6559843068 1.50e-03
46 -153.7036187953 3.02e-04
47 -153.7053424320 7.94e-05
48 -153.7054684917 2.57e-05
49 -153.7054800387 2.87e-06
50 -153.7054803831 1.17e-06
51 -153.7054804745 4.06e-07
52 -153.7054804876 9.29e-08
53 -153.7054804879 1.80e-08
54 -153.7054804882 2.17e-09
55 -153.7054804883 6.22e-10 Convergence criterion met
---------------------------------------
SCF time: CPU 51.40s wall 51.00s
<S^2> = 2.017409321
SCF energy in the final basis set = -153.7054804883
Total energy in the final basis set = -153.7054804883
Spin-flip UCIS calculation will be performed
CIS energy converged when residual is below 10e- 6
---------------------------------------------------
Iter Rts Conv Rts Left Ttl Dev Max Dev
---------------------------------------------------
1 0 20 0.023068 0.002150
2 0 20 0.007488 0.001217
3 0 20 0.005007 0.000800
4 0 20 0.008885 0.001452
5 2 18 0.002991 0.000572
6 4 16 0.000783 0.000205
7 7 13 0.000117 0.000028
8 15 5 0.000021 0.000005
9 20 0 0.000008 0.000001 Roots Converged
---------------------------------------------------
---------------------------------------------------
SF-CIS Excitation Energies
(The first "excited" state might be the ground state)
---------------------------------------------------
Excited state 1: excitation energy (eV) = -0.1172
Total energy for state 1: -153.70978576 au
<S**2> : 0.1128
D( 10) --> V( 5) amplitude = -0.1690
S( 1) --> S( 1) amplitude = 0.6752 alpha
S( 2) --> S( 2) amplitude = 0.6752 alpha
Excited state 2: excitation energy (eV) = 0.1995
Total energy for state 2: -153.69814745 au
<S**2> : 2.0491
S( 1) --> S( 1) amplitude = -0.6917 alpha
S( 2) --> S( 2) amplitude = 0.6917 alpha
Excited state 3: excitation energy (eV) = 2.5329
Total energy for state 3: -153.61239818 au
<S**2> : 0.0388
S( 1) --> S( 2) amplitude = 0.7002 alpha
S( 2) --> S( 1) amplitude = -0.7002 alpha
Excited state 4: excitation energy (eV) = 3.0074
Total energy for state 4: -153.59496210 au
<S**2> : 0.0282
S( 1) --> S( 2) amplitude = 0.7026 alpha
S( 2) --> S( 1) amplitude = 0.7026 alpha
Excited state 5: excitation energy (eV) = 6.0470
Total energy for state 5: -153.48325664 au
<S**2> : 1.0247
D( 10) --> S( 1) amplitude = -0.6394
S( 1) --> V( 5) amplitude = 0.6930 alpha
S( 1) --> V( 22) amplitude = 0.2394 alpha
Excited state 6: excitation energy (eV) = 6.0470
Total energy for state 6: -153.48325664 au
<S**2> : 1.0247
D( 10) --> S( 2) amplitude = -0.6394
S( 2) --> V( 5) amplitude = 0.6930 alpha
S( 2) --> V( 22) amplitude = 0.2394 alpha
Excited state 7: excitation energy (eV) = 6.7900
Total energy for state 7: -153.45595117 au
<S**2> : 1.0416
S( 2) --> V( 1) amplitude = 0.8710 alpha
S( 2) --> V( 4) amplitude = 0.4029 alpha
Excited state 8: excitation energy (eV) = 6.7900
Total energy for state 8: -153.45595117 au
<S**2> : 1.0416
S( 1) --> V( 1) amplitude = 0.8710 alpha
S( 1) --> V( 4) amplitude = -0.4029 alpha
Excited state 9: excitation energy (eV) = 7.0191
Total energy for state 9: -153.44753243 au
<S**2> : 1.0473
D( 12) --> S( 1) amplitude = 0.1517
D( 13) --> S( 2) amplitude = -0.1517
S( 1) --> V( 2) amplitude = 0.6581 alpha
S( 2) --> V( 3) amplitude = 0.6581 alpha
Excited state 10: excitation energy (eV) = 7.0375
Total energy for state 10: -153.44685840 au
<S**2> : 1.0448
D( 12) --> S( 1) amplitude = -0.6667
D( 13) --> S( 2) amplitude = 0.6667
Excited state 11: excitation energy (eV) = 7.0477
Total energy for state 11: -153.44648100 au
<S**2> : 1.0448
D( 12) --> S( 1) amplitude = -0.1953
D( 13) --> S( 2) amplitude = -0.1953
S( 1) --> V( 2) amplitude = 0.6393 alpha
S( 2) --> V( 3) amplitude = -0.6393 alpha
Excited state 12: excitation energy (eV) = 7.2059
Total energy for state 12: -153.44066703 au
<S**2> : 1.0583
D( 9) --> V( 5) amplitude = -0.1567
D( 12) --> S( 1) amplitude = 0.6511
D( 13) --> S( 2) amplitude = 0.6511
S( 1) --> V( 2) amplitude = 0.2056 alpha
S( 2) --> V( 3) amplitude = -0.2056 alpha
Excited state 13: excitation energy (eV) = 7.4784
Total energy for state 13: -153.43065464 au
<S**2> : 1.0486
D( 12) --> S( 2) amplitude = 0.2675
D( 13) --> S( 1) amplitude = 0.2675
S( 1) --> V( 3) amplitude = 0.5468 alpha
S( 1) --> V( 7) amplitude = 0.2951 alpha
S( 2) --> V( 2) amplitude = -0.5468 alpha
S( 2) --> V( 6) amplitude = 0.2951 alpha
Excited state 14: excitation energy (eV) = 7.5895
Total energy for state 14: -153.42657053 au
<S**2> : 1.0251
S( 1) --> V( 3) amplitude = 0.6160 alpha
S( 1) --> V( 7) amplitude = 0.3268 alpha
S( 2) --> V( 2) amplitude = 0.6160 alpha
S( 2) --> V( 6) amplitude = -0.3268 alpha
Excited state 15: excitation energy (eV) = 7.9491
Total energy for state 15: -153.41335791 au
<S**2> : 1.0694
D( 11) --> S( 2) amplitude = 0.9081
D( 11) --> V( 17) amplitude = 0.1691
D( 12) --> V( 5) amplitude = 0.1730
S( 1) --> V( 4) amplitude = -0.2421 alpha
Excited state 16: excitation energy (eV) = 7.9491
Total energy for state 16: -153.41335791 au
<S**2> : 1.0694
D( 11) --> S( 1) amplitude = -0.9081
D( 11) --> V( 16) amplitude = 0.1691
D( 13) --> V( 5) amplitude = -0.1730
S( 2) --> V( 4) amplitude = 0.2421 alpha
Excited state 17: excitation energy (eV) = 8.1662
Total energy for state 17: -153.40537653 au
<S**2> : 1.0285
D( 12) --> S( 2) amplitude = 0.6818
D( 13) --> S( 1) amplitude = -0.6818
Excited state 18: excitation energy (eV) = 8.2156
Total energy for state 18: -153.40356107 au
<S**2> : 1.0728
D( 11) --> V( 5) amplitude = -0.2033
D( 12) --> S( 2) amplitude = -0.5979
D( 13) --> S( 1) amplitude = -0.5979
S( 1) --> V( 3) amplitude = 0.3048 alpha
S( 2) --> V( 2) amplitude = -0.3048 alpha
Excited state 19: excitation energy (eV) = 8.2891
Total energy for state 19: -153.40086108 au
<S**2> : 1.0253
D( 11) --> S( 2) amplitude = 0.2372
S( 1) --> V( 1) amplitude = 0.4333 alpha
S( 1) --> V( 4) amplitude = 0.8273 alpha
S( 1) --> V( 8) amplitude = 0.1795 alpha
Excited state 20: excitation energy (eV) = 8.2891
Total energy for state 20: -153.40086108 au
<S**2> : 1.0253
D( 11) --> S( 1) amplitude = 0.2372
S( 2) --> V( 1) amplitude = -0.4333 alpha
S( 2) --> V( 4) amplitude = 0.8273 alpha
S( 2) --> V( 8) amplitude = -0.1795 alpha
---------------------------------------------------
SETman timing summary (seconds)
CPU time 102.45s
System time 0.00s
Wall time 106.33s
--------------------------------------------------------------
Orbital Energies (a.u.) and Symmetries
--------------------------------------------------------------
Alpha MOs, Unrestricted
-- Occupied --
-11.246 -11.246 -11.246 -11.245 -1.190 -0.895 -0.895 -0.716
1 A1g 1 Eu 1 Eu 1 B1g 2 A1g 2 Eu 2 Eu 2 B1g
-0.706 -0.564 -0.550 -0.516 -0.516 -0.289 -0.289
3 A1g 1 A2u 1 B2g 3 Eu 3 Eu 1 Eg 1 Eg
-- Virtual --
0.161 0.169 0.174 0.174 0.180 0.296 0.297 0.297
4 A1g 1 B2u 4 Eu 4 Eu 3 B1g 5 A1g 5 Eu 5 Eu
0.366 0.382 0.426 0.459 0.459 0.470 0.470 0.488
2 B2g 2 A2u 1 A2g 2 Eg 2 Eg 6 Eu 6 Eu 4 B1g
0.511 0.561 0.582 0.594 0.594 0.605 0.645 0.645
6 A1g 2 B2u 7 A1g 7 Eu 7 Eu 5 B1g 8 Eu 8 Eu
0.719 0.725 0.759 0.847 0.847 0.891 0.891 0.936
2 A2g 3 A2u 1 B1u 9 Eu 9 Eu 3 Eg 3 Eg 6 B1g
1.046 1.072 1.085 1.098 1.163 1.163 1.172 1.198
7 B1g 8 A1g 9 A1g 3 B2g 10 Eu 10 Eu 3 B2u 4 Eg
1.198 1.202 1.274 1.274 1.351 1.353 1.353 1.380
4 Eg 4 A2u 11 Eu 11 Eu 4 B2g 12 Eu 12 Eu 3 A2g
1.459 1.498 1.506 1.517 1.517 1.529 1.529 1.611
1 A1u 10 A1g 8 B1g 5 Eg 5 Eg 13 Eu 13 Eu 9 B1g
1.646 1.800 1.803 1.827 1.860 1.894 1.894 2.079
4 B2u 10 B1g 4 A2g 11 A1g 5 A2u 14 Eu 14 Eu 6 Eg
2.079 2.087 2.244 2.395 2.395 2.628 2.645 2.663
6 Eg 12 A1g 5 B2g 15 Eu 15 Eu 11 B1g 13 A1g 2 B1u
2.664 2.684 2.684 2.695 2.752 2.799 2.846 2.846
6 A2u 16 Eu 16 Eu 5 B2u 7 A2u 6 B2g 17 Eu 17 Eu
2.928 2.928 3.038 3.038 3.053 3.106 3.178 3.205
7 Eg 7 Eg 18 Eu 18 Eu 12 B1g 7 B2g 5 A2g 14 A1g
3.208 3.208 3.231 3.301 3.301 3.321 3.373 3.387
19 Eu 19 Eu 15 A1g 8 Eg 8 Eg 8 A2u 3 B1u 9 Eg
3.387 3.421 3.443 3.443 3.458 3.460 3.483 3.483
9 Eg 6 B2u 20 Eu 20 Eu 13 B1g 2 A1u 10 Eg 10 Eg
3.547 3.610 3.620 3.682 3.682 3.805 3.808 3.808
16 A1g 14 B1g 6 A2g 21 Eu 21 Eu 3 A1u 22 Eu 22 Eu
3.838 3.840 3.878 3.878 3.881 3.913 3.913 3.920
9 A2u 8 B2g 11 Eg 11 Eg 17 A1g 23 Eu 23 Eu 7 B2u
3.926 4.077 4.081 4.081 4.137 4.165 4.165 4.168
15 B1g 4 B1u 24 Eu 24 Eu 7 A2g 12 Eg 12 Eg 10 A2u
4.240 4.240 4.281 4.286 4.314 4.329 4.329 4.500
25 Eu 25 Eu 8 B2u 9 B2g 16 B1g 13 Eg 13 Eg 18 A1g
4.564 4.649 4.659 4.659 4.689 4.689 4.768 4.775
9 B2u 17 B1g 26 Eu 26 Eu 14 Eg 14 Eg 8 A2g 19 A1g
4.982 5.014 5.014 5.023 5.119 5.154 5.173 5.173
4 A1u 27 Eu 27 Eu 11 A2u 10 B2g 20 A1g 28 Eu 28 Eu
5.273 5.289 5.363 5.438 5.438 5.473 5.483 5.483
21 A1g 18 B1g 19 B1g 15 Eg 15 Eg 10 B2u 29 Eu 29 Eu
5.559 5.605 6.067 6.067 6.082 6.119 6.597 6.687
9 A2g 11 B2g 30 Eu 30 Eu 11 B2u 20 B1g 22 A1g 10 A2g
6.704 6.704 7.293 7.293 8.007 8.207 8.396 8.396
31 Eu 31 Eu 32 Eu 32 Eu 23 A1g 21 B1g 33 Eu 33 Eu
8.691 8.691 8.920 9.902 9.992 11.979 17.612 17.612
34 Eu 34 Eu 22 B1g 23 B1g 11 A2g 24 A1g 35 Eu 35 Eu
30.833
24 B1g
Beta MOs, Unrestricted
-- Occupied --
-11.236 -11.235 -11.235 -11.234 -1.143 -0.842 -0.842 -0.693
1 A1g 1 Eu 1 Eu 1 B1g 2 A1g 2 Eu 2 Eu 3 A1g
-0.688 -0.534 -0.505 -0.505 -0.383
2 B1g 1 B2g 3 Eu 3 Eu 1 A2u
-- Virtual --
0.099 0.099 0.164 0.179 0.179 0.184 0.301 0.305
1 Eg 1 Eg 4 A1g 4 Eu 4 Eu 3 B1g 1 B2u 5 Eu
0.305 0.309 0.371 0.413 0.430 0.498 0.498 0.509
5 Eu 5 A1g 2 B2g 2 A2u 1 A2g 6 Eu 6 Eu 6 A1g
0.513 0.518 0.518 0.592 0.610 0.610 0.620 0.636
4 B1g 2 Eg 2 Eg 7 A1g 7 Eu 7 Eu 5 B1g 2 B2u
0.655 0.655 0.729 0.762 0.826 0.853 0.853 0.919
8 Eu 8 Eu 2 A2g 3 A2u 1 B1u 9 Eu 9 Eu 3 Eg
0.919 0.952 1.067 1.085 1.100 1.101 1.172 1.172
3 Eg 6 B1g 7 B1g 8 A1g 3 B2g 9 A1g 10 Eu 10 Eu
1.185 1.219 1.232 1.232 1.281 1.281 1.355 1.371
3 B2u 4 A2u 4 Eg 4 Eg 11 Eu 11 Eu 4 B2g 12 Eu
1.371 1.382 1.483 1.510 1.512 1.535 1.535 1.543
12 Eu 3 A2g 1 A1u 10 A1g 8 B1g 13 Eu 13 Eu 5 Eg
1.543 1.627 1.678 1.806 1.807 1.835 1.901 1.906
5 Eg 9 B1g 4 B2u 10 B1g 4 A2g 11 A1g 5 A2u 14 Eu
1.906 2.093 2.123 2.123 2.269 2.402 2.402 2.636
14 Eu 12 A1g 6 Eg 6 Eg 5 B2g 15 Eu 15 Eu 11 B1g
2.655 2.694 2.694 2.700 2.700 2.732 2.769 2.810
13 A1g 2 B1u 6 A2u 16 Eu 16 Eu 5 B2u 7 A2u 6 B2g
2.856 2.856 2.954 2.954 3.051 3.051 3.071 3.109
17 Eu 17 Eu 7 Eg 7 Eg 18 Eu 18 Eu 12 B1g 7 B2g
3.182 3.225 3.225 3.226 3.254 3.324 3.324 3.344
5 A2g 19 Eu 19 Eu 14 A1g 15 A1g 8 Eg 8 Eg 8 A2u
3.391 3.408 3.408 3.445 3.464 3.464 3.464 3.491
3 B1u 9 Eg 9 Eg 6 B2u 13 B1g 20 Eu 20 Eu 2 A1u
3.500 3.500 3.551 3.620 3.643 3.688 3.688 3.809
10 Eg 10 Eg 16 A1g 14 B1g 6 A2g 21 Eu 21 Eu 3 A1u
3.816 3.816 3.843 3.863 3.886 3.898 3.898 3.917
22 Eu 22 Eu 8 B2g 9 A2u 17 A1g 11 Eg 11 Eg 23 Eu
3.917 3.933 3.942 4.084 4.084 4.090 4.138 4.169
23 Eu 7 B2u 15 B1g 24 Eu 24 Eu 4 B1u 7 A2g 10 A2u
4.179 4.179 4.246 4.246 4.286 4.295 4.317 4.337
12 Eg 12 Eg 25 Eu 25 Eu 9 B2g 8 B2u 16 B1g 13 Eg
4.337 4.505 4.581 4.652 4.659 4.659 4.706 4.706
13 Eg 18 A1g 9 B2u 17 B1g 26 Eu 26 Eu 14 Eg 14 Eg
4.769 4.778 5.000 5.022 5.022 5.034 5.128 5.158
8 A2g 19 A1g 4 A1u 27 Eu 27 Eu 11 A2u 10 B2g 20 A1g
5.174 5.174 5.276 5.299 5.375 5.448 5.448 5.484
28 Eu 28 Eu 21 A1g 18 B1g 19 B1g 15 Eg 15 Eg 10 B2u
5.486 5.486 5.564 5.607 6.070 6.070 6.091 6.121
29 Eu 29 Eu 9 A2g 11 B2g 30 Eu 30 Eu 11 B2u 20 B1g
6.600 6.689 6.711 6.711 7.296 7.296 8.016 8.211
22 A1g 10 A2g 31 Eu 31 Eu 32 Eu 32 Eu 23 A1g 21 B1g
8.400 8.400 8.700 8.700 8.930 9.906 9.996 11.984
33 Eu 33 Eu 34 Eu 34 Eu 22 B1g 23 B1g 11 A2g 24 A1g
17.617 17.617 30.836
35 Eu 35 Eu 24 B1g
--------------------------------------------------------------
Ground-State Mulliken Net Atomic Charges
Atom Charge (a.u.) Spin (a.u.)
--------------------------------------------------------
1 C -0.212715 0.532009
2 C -0.212715 0.532009
3 C -0.212715 0.532009
4 C -0.212715 0.532009
5 H 0.212715 -0.032009
6 H 0.212715 -0.032009
7 H 0.212715 -0.032009
8 H 0.212715 -0.032009
--------------------------------------------------------
Sum of atomic charges = -0.000000
Sum of spin charges = 2.000000
-----------------------------------------------------------------
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 -21.5324 XY 0.0000 YY -21.5324
XZ -0.0000 YZ -0.0000 ZZ -27.4120
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 -106.6415 XXXY 0.0000 XXYY -44.8096
XYYY 0.0000 YYYY -106.6415 XXXZ -0.0000
XXYZ -0.0000 XYYZ 0.0000 YYYZ -0.0000
XXZZ -29.7054 XYZZ 0.0000 YYZZ -29.7054
XZZZ -0.0000 YZZZ -0.0000 ZZZZ -33.2180
-----------------------------------------------------------------
Archival summary:
1\1\compute-3-0.local\SP\HF\BasisUnspecified\44(3)\emonino\MonDec2108:19:002020MonDec2108:19:002020\0\\#,HF,BasisUnspecified,\\0,3\C\H,1,1.073\C,1,1.439,2,135\H,3,1.073,1,135,2,-0,0\C,3,1.439,1,90,2,-180,0\H,5,1.073,3,135,1,180,0\C,5,1.439,3,90,1,-0,0\H,7,1.073,5,135,3,180,0\\HF=-153.70548\\@
Total job time: 158.43s(wall), 154.18s(cpu)
Mon Dec 21 08:19:00 2020
*************************************************************
* *
* Thank you very much for using Q-Chem. Have a nice day. *
* *
*************************************************************

545
output/cbutadiene/SF-TDDFT/cbutadiene_rect_sf_b3lyp.log Normal file
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@ -0,0 +1,545 @@
Running Job 1 of 1 cbutadiene_rect_sf_b3lyp.inp
qchem cbutadiene_rect_sf_b3lyp.inp_46602.0 /mnt/beegfs/tmpdir/qchem46602/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s cbutadiene_rect_sf_b3lyp.inp_46602.0 /mnt/beegfs/tmpdir/qchem46602/
Welcome to Q-Chem
A Quantum Leap Into The Future Of Chemistry
Q-Chem 5.2, Q-Chem, Inc., Pleasanton, CA (2019)
Yihan Shao, Zhengting Gan, E. Epifanovsky, A. T. B. Gilbert, M. Wormit,
J. Kussmann, A. W. Lange, A. Behn, Jia Deng, Xintian Feng, D. Ghosh,
M. Goldey, P. R. Horn, L. D. Jacobson, I. Kaliman, T. Kus, A. Landau,
Jie Liu, E. I. Proynov, R. M. Richard, R. P. Steele, E. J. Sundstrom,
H. L. Woodcock III, P. M. Zimmerman, D. Zuev, B. Albrecht, E. Alguire,
S. A. Baeppler, D. Barton, Z. Benda, Y. A. Bernard, E. J. Berquist,
K. B. Bravaya, H. Burton, D. Casanova, Chun-Min Chang, Yunqing Chen,
A. Chien, K. D. Closser, M. P. Coons, S. Coriani, S. Dasgupta,
A. L. Dempwolff, M. Diedenhofen, Hainam Do, R. G. Edgar, Po-Tung Fang,
S. Faraji, S. Fatehi, Qingguo Feng, K. D. Fenk, J. Fosso-Tande,
J. Gayvert, Qinghui Ge, A. Ghysels, G. Gidofalvi, J. Gomes,
J. Gonthier, A. Gunina, D. Hait, M. W. D. Hanson-Heine,
P. H. P. Harbach, A. W. Hauser, M. F. Herbst, J. E. Herr,
E. G. Hohenstein, Z. C. Holden, Kerwin Hui, B. C. Huynh, T.-C. Jagau,
Hyunjun Ji, B. Kaduk, K. Khistyaev, Jaehoon Kim, P. Klunzinger, K. Koh,
D. Kosenkov, L. Koulias, T. Kowalczyk, C. M. Krauter, A. Kunitsa,
Ka Un Lao, A. Laurent, K. V. Lawler, Joonho Lee, D. Lefrancois,
S. Lehtola, D. S. Levine, Yi-Pei Li, You-Sheng Lin, Fenglai Liu,
E. Livshits, A. Luenser, P. Manohar, E. Mansoor, S. F. Manzer,
Shan-Ping Mao, Yuezhi Mao, N. Mardirossian, A. V. Marenich,
T. Markovich, L. A. Martinez-Martinez, S. A. Maurer, N. J. Mayhall,
S. C. McKenzie, J.-M. Mewes, P. Morgante, A. F. Morrison,
J. W. Mullinax, K. Nanda, T. S. Nguyen-Beck, R. Olivares-Amaya,
J. A. Parkhill, Zheng Pei, T. M. Perrine, F. Plasser, P. Pokhilko,
S. Prager, A. Prociuk, E. Ramos, D. R. Rehn, F. Rob, M. Scheurer,
M. Schneider, N. Sergueev, S. M. Sharada, S. Sharma, D. W. Small,
T. Stauch, T. Stein, Yu-Chuan Su, A. J. W. Thom, A. Tkatchenko,
T. Tsuchimochi, N. M. Tubman, L. Vogt, M. L. Vidal, O. Vydrov,
M. A. Watson, J. Wenzel, M. de Wergifosse, T. A. Wesolowski, A. White,
J. Witte, A. Yamada, Jun Yang, K. Yao, S. Yeganeh, S. R. Yost,
Zhi-Qiang You, A. Zech, Igor Ying Zhang, Xing Zhang, Yan Zhao,
Ying Zhu, B. R. Brooks, G. K. L. Chan, C. J. Cramer, M. S. Gordon,
W. J. Hehre, A. Klamt, M. W. Schmidt, C. D. Sherrill, D. G. Truhlar,
A. Aspuru-Guzik, R. Baer, A. T. Bell, N. A. Besley, Jeng-Da Chai,
A. E. DePrince, III, R. A. DiStasio Jr., A. Dreuw, B. D. Dunietz,
T. R. Furlani, Chao-Ping Hsu, Yousung Jung, Jing Kong, D. S. Lambrecht,
WanZhen 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, B. Austin, J. Baker, G. J. O. Beran, K. Brandhorst,
S. T. Brown, E. F. C. Byrd, A. K. Chakraborty, C.-L. Cheng,
Siu Hung Chien, D. M. Chipman, D. L. Crittenden, H. Dachsel,
R. J. Doerksen, A. D. Dutoi, L. Fusti-Molnar, W. A. Goddard III,
A. Golubeva-Zadorozhnaya, S. R. Gwaltney, G. Hawkins, A. Heyden,
S. Hirata, G. Kedziora, F. J. Keil, C. Kelley, Jihan Kim, R. A. King,
R. Z. Khaliullin, P. P. Korambath, W. Kurlancheek, A. M. Lee, M. S. Lee,
S. V. Levchenko, Ching Yeh Lin, D. Liotard, R. C. Lochan, I. Lotan,
P. E. Maslen, N. Nair, D. P. O'Neill, D. Neuhauser, E. Neuscamman,
C. M. Oana, R. Olson, B. Peters, R. Peverati, P. A. Pieniazek,
Y. M. Rhee, J. Ritchie, M. A. Rohrdanz, E. Rosta, N. J. Russ,
H. F. Schaefer III, N. E. Schultz, N. Shenvi, A. C. Simmonett, A. Sodt,
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C. F. Williams, Q. Wu, X. Xu, W. Zhang
Please cite Q-Chem as follows:
Y. Shao et al., Mol. Phys. 113, 184-215 (2015)
DOI: 10.1080/00268976.2014.952696
Q-Chem 5.2.1 for Intel X86 EM64T Linux
Parts of Q-Chem use Armadillo 8.300.2 (Tropical Shenanigans).
http://arma.sourceforge.net/
Q-Chem begins on Fri Jan 15 08:40:06 2021
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem46602//
Jul1719 |scratch|qcdevops|jenkins|workspace|build_RNUM 6358
Processing $rem in /share/apps/common/q-chem/5.2.1/config/preferences:
MEM_TOTAL 5000
NAlpha2: 30
NElect 28
Mult 3
Checking the input file for inconsistencies... ...done.
--------------------------------------------------------------
User input:
--------------------------------------------------------------
$comment
SF-B3LYP
$end
$molecule
0 3
C
C 1 ccs
C 2 ccd 1 ccc
C 3 ccs 2 ccc 1 dihh
H 1 hc 2 hccs 3 dihc
H 2 hc 3 hccd 4 dihc
H 3 hc 4 hccs 1 dihc
H 4 hc 1 hccd 2 dihc
ccs 1.566000
ccd 1.343000
hc 1.074000
ccc 90.000
hccs 134.910
hccd 135.090
dihh 0.000
dihc 180.000
$end
$rem
JOBTYPE = sp
METHOD = B3LYP
BASIS = CC-PVTZ
PURECART = 2222
SCF_CONVERGENCE = 9
THRESH = 12
MAX_SCF_CYCLES = 500
MAX_CIS_CYCLES = 500
SPIN_FLIP = TRUE
UNRESTRICTED = TRUE
N_FROZEN_CORE = 0
CIS_N_ROOTS = 20
CIS_SINGLETS = TRUE
RPA = FALSE
$end
--------------------------------------------------------------
----------------------------------------------------------------
Standard Nuclear Orientation (Angstroms)
I Atom X Y Z
----------------------------------------------------------------
1 C 0.7830000000 0.6715000000 -0.0000000000
2 C -0.7830000000 0.6715000000 0.0000000000
3 C -0.7830000000 -0.6715000000 0.0000000000
4 C 0.7830000000 -0.6715000000 -0.0000000000
5 H 1.5412388325 1.4321246597 -0.0000000000
6 H -1.5412388325 1.4321246597 0.0000000000
7 H -1.5412388325 -1.4321246597 0.0000000000
8 H 1.5412388325 -1.4321246597 -0.0000000000
----------------------------------------------------------------
Molecular Point Group D2h NOp = 8
Largest Abelian Subgroup D2h NOp = 8
Nuclear Repulsion Energy = 98.88215601 hartrees
There are 15 alpha and 13 beta electrons
Q-Chem warning in module forms1/BasisType.C, line 1983:
You are not using the predefined 5D/6D in this basis set.
Requested basis set is cc-pVTZ
There are 64 shells and 200 basis functions
Total QAlloc Memory Limit 5000 MB
Mega-Array Size 188 MB
MEM_STATIC part 192 MB
Distance Matrix (Angstroms)
C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6)
C ( 2) 1.566000
C ( 3) 2.063009 1.343000
C ( 4) 1.343000 2.063009 1.566000
H ( 5) 1.074000 2.445534 3.134856 2.236104
H ( 6) 2.445534 1.074000 2.236104 3.134856 3.082478
H ( 7) 3.134856 2.236104 1.074000 2.445534 4.207801 2.864249
H ( 8) 2.236104 3.134856 2.445534 1.074000 2.864249 4.207801
H ( 7)
H ( 8) 3.082478
A cutoff of 1.0D-12 yielded 2050 shell pairs
There are 20280 function pairs
Smallest overlap matrix eigenvalue = 3.76E-05
Scale SEOQF with 1.000000e-01/1.000000e+00/1.000000e+00
Standard Electronic Orientation quadrupole field applied
Nucleus-field energy = 0.0000000145 hartrees
Guess from superposition of atomic densities
Warning: Energy on first SCF cycle will be non-variational
SAD guess density has 10.376820 electrons
-----------------------------------------------------------------------
General SCF calculation program by
Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White,
David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small,
Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky,
Bang C. Huynh
-----------------------------------------------------------------------
Exchange: 0.2000 Hartree-Fock + 0.0800 Slater + 0.7200 B88
Correlation: 0.1900 VWN1RPA + 0.8100 LYP
Using SG-1 standard quadrature grid
A unrestricted SCF calculation will be
performed using DIIS
SCF converges when DIIS error is below 1.0e-09
---------------------------------------
Cycle Energy DIIS error
---------------------------------------
1 -40.0361457567 2.24e-02
2 -1273.0031001744 1.11e+01
3 -1275.4986280676 1.11e+01
4 -1275.4965099432 1.11e+01
5 -1276.6827951893 1.11e+01
6 -1276.6267849534 1.11e+01
7 -1274.9892106278 1.11e+01
8 -1274.5423309298 1.11e+01
9 -1274.6677315466 1.11e+01
10 -1274.9512053904 1.11e+01
11 -1276.1781435975 1.11e+01
12 -1277.4128876601 1.11e+01
13 -1278.0145895946 1.11e+01
14 -1278.8382028612 1.11e+01
15 -1278.5473613853 1.11e+01
16 -1276.8475552505 1.11e+01
17 223.5400949914 2.80e-01
18 -77.8002792493 5.35e-02
19 -148.0491612541 1.77e-02
20 -154.0083118616 6.00e-03
21 -154.1801147269 4.96e-03
22 -154.6901441584 4.42e-04
23 -154.6945393827 8.91e-05
24 -154.6946710257 6.16e-06
25 -154.6946715307 1.96e-06
26 -154.6946715429 2.79e-07
27 -154.6946715207 5.13e-08
28 -154.6946715186 6.31e-09
29 -154.6946715183 1.33e-09
30 -154.6946715185 1.26e-10 Convergence criterion met
---------------------------------------
SCF time: CPU 64.50s wall 65.00s
<S^2> = 2.005068110
SCF energy in the final basis set = -154.6946715185
Total energy in the final basis set = -154.6946715185
Spin-flip DFT calculation will be performed
CIS energy converged when residual is below 10e- 6
---------------------------------------------------
Iter Rts Conv Rts Left Ttl Dev Max Dev
---------------------------------------------------
1 0 20 0.005578 0.000381
2 0 20 0.000411 0.000077
3 6 14 0.000073 0.000023
4 16 4 0.000023 0.000010
5 19 1 0.000008 0.000002
6 20 0 0.000006 0.000001 Roots Converged
---------------------------------------------------
---------------------------------------------------
SF-DFT Excitation Energies
(The first "excited" state might be the ground state)
---------------------------------------------------
Excited state 1: excitation energy (eV) = -0.7448
Total energy for state 1: -154.72204238 au
<S**2> : 0.0096
S( 2) --> S( 1) amplitude = 0.9967 alpha
Excited state 2: excitation energy (eV) = 1.0057
Total energy for state 2: -154.65771089 au
<S**2> : 1.9978
S( 1) --> S( 1) amplitude = 0.6563 alpha
S( 2) --> S( 2) amplitude = 0.7533 alpha
Excited state 3: excitation energy (eV) = 1.5150
Total energy for state 3: -154.63899563 au
<S**2> : 0.0182
S( 1) --> S( 1) amplitude = 0.7536 alpha
S( 2) --> S( 2) amplitude = -0.6568 alpha
Excited state 4: excitation energy (eV) = 3.3492
Total energy for state 4: -154.57159017 au
<S**2> : 0.0133
S( 1) --> S( 2) amplitude = 0.9956 alpha
Excited state 5: excitation energy (eV) = 4.0641
Total energy for state 5: -154.54531797 au
<S**2> : 1.0083
D( 13) --> S( 1) amplitude = 0.9964
Excited state 6: excitation energy (eV) = 4.7408
Total energy for state 6: -154.52045104 au
<S**2> : 1.0059
S( 2) --> V( 2) amplitude = 0.9809 alpha
S( 2) --> V( 6) amplitude = -0.1759 alpha
Excited state 7: excitation energy (eV) = 4.7723
Total energy for state 7: -154.51929306 au
<S**2> : 1.0056
S( 2) --> V( 1) amplitude = 0.9981 alpha
Excited state 8: excitation energy (eV) = 5.1019
Total energy for state 8: -154.50717884 au
<S**2> : 1.0051
D( 12) --> S( 1) amplitude = -0.5236
S( 2) --> V( 5) amplitude = 0.8497 alpha
Excited state 9: excitation energy (eV) = 5.3578
Total energy for state 9: -154.49777486 au
<S**2> : 1.0059
S( 2) --> V( 3) amplitude = 0.9974 alpha
Excited state 10: excitation energy (eV) = 5.5074
Total energy for state 10: -154.49227746 au
<S**2> : 1.0061
S( 2) --> V( 4) amplitude = 0.9940 alpha
Excited state 11: excitation energy (eV) = 5.9281
Total energy for state 11: -154.47681613 au
<S**2> : 1.0103
D( 11) --> S( 1) amplitude = 0.9965
Excited state 12: excitation energy (eV) = 5.9661
Total energy for state 12: -154.47542031 au
<S**2> : 1.0085
D( 10) --> S( 1) amplitude = -0.3854
D( 13) --> S( 2) amplitude = 0.9209
Excited state 13: excitation energy (eV) = 5.9896
Total energy for state 13: -154.47455681 au
<S**2> : 1.0051
D( 12) --> S( 1) amplitude = 0.8505
S( 2) --> V( 5) amplitude = 0.5250 alpha
Excited state 14: excitation energy (eV) = 6.2574
Total energy for state 14: -154.46471660 au
<S**2> : 1.0076
D( 10) --> S( 1) amplitude = 0.9206
D( 13) --> S( 2) amplitude = 0.3857
Excited state 15: excitation energy (eV) = 6.2950
Total energy for state 15: -154.46333489 au
<S**2> : 1.0058
S( 2) --> V( 2) amplitude = 0.1774 alpha
S( 2) --> V( 6) amplitude = 0.9796 alpha
Excited state 16: excitation energy (eV) = 6.8494
Total energy for state 16: -154.44296104 au
<S**2> : 1.0061
S( 1) --> V( 2) amplitude = 0.9793 alpha
S( 1) --> V( 6) amplitude = -0.1896 alpha
Excited state 17: excitation energy (eV) = 6.8976
Total energy for state 17: -154.44118839 au
<S**2> : 1.0066
S( 1) --> V( 1) amplitude = 0.9950 alpha
Excited state 18: excitation energy (eV) = 7.4954
Total energy for state 18: -154.41922027 au
<S**2> : 1.0066
S( 1) --> V( 3) amplitude = 0.9954 alpha
Excited state 19: excitation energy (eV) = 7.5619
Total energy for state 19: -154.41677561 au
<S**2> : 1.0056
S( 1) --> V( 4) amplitude = 0.1908 alpha
S( 2) --> V( 7) amplitude = 0.9764 alpha
Excited state 20: excitation energy (eV) = 7.6481
Total energy for state 20: -154.41360837 au
<S**2> : 1.0066
S( 1) --> V( 4) amplitude = 0.9781 alpha
S( 2) --> V( 7) amplitude = -0.1904 alpha
---------------------------------------------------
SETman timing summary (seconds)
CPU time 61.49s
System time 0.00s
Wall time 64.21s
--------------------------------------------------------------
Orbital Energies (a.u.) and Symmetries
--------------------------------------------------------------
Alpha MOs, Unrestricted
-- Occupied --
-10.197 -10.196 -10.196 -10.196 -0.886 -0.692 -0.620 -0.527
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag
-0.525 -0.406 -0.401 -0.395 -0.327 -0.230 -0.152
2 B1g 3 B3u 4 Ag 1 B1u 3 B2u 1 B2g 1 B3g
-- Virtual --
0.040 0.061 0.061 0.081 0.084 0.124 0.170 0.199
1 Au 5 Ag 4 B3u 4 B2u 3 B1g 5 B3u 6 Ag 5 B2u
0.235 0.247 0.251 0.287 0.307 0.333 0.333 0.347
7 Ag 2 B1u 4 B1g 6 B3u 2 B2g 2 B3g 5 B1g 6 B2u
0.355 0.401 0.409 0.439 0.442 0.448 0.474 0.510
8 Ag 2 Au 7 B3u 8 B3u 9 Ag 7 B2u 6 B1g 7 B1g
0.520 0.523 0.610 0.661 0.694 0.706 0.712 0.740
8 B2u 3 B1u 4 B1u 9 B3u 3 B3g 9 B2u 3 B2g 8 B1g
0.837 0.873 0.891 0.912 0.933 0.956 0.973 0.988
9 B1g 10 Ag 11 Ag 12 Ag 10 B2u 4 B2g 3 Au 10 B3u
0.994 1.009 1.042 1.081 1.102 1.136 1.156 1.178
5 B1u 4 B3g 11 B3u 11 B2u 12 B3u 13 Ag 10 B1g 12 B2u
1.229 1.266 1.270 1.288 1.294 1.302 1.307 1.392
4 Au 11 B1g 14 Ag 5 B2g 13 B3u 13 B2u 5 B3g 12 B1g
1.414 1.527 1.541 1.563 1.585 1.629 1.696 1.730
5 Au 13 B1g 15 Ag 6 B1u 14 B3u 14 B1g 14 B2u 6 B2g
1.806 1.826 1.923 2.093 2.125 2.275 2.315 2.339
6 B3g 16 Ag 17 Ag 15 B2u 15 B3u 16 B3u 7 B1u 18 Ag
2.352 2.355 2.356 2.403 2.458 2.499 2.513 2.588
8 B1u 15 B1g 6 Au 16 B2u 19 Ag 9 B1u 17 B3u 17 B2u
2.594 2.636 2.685 2.692 2.713 2.721 2.865 2.871
7 B2g 7 B3g 18 B2u 20 Ag 16 B1g 18 B3u 21 Ag 19 B2u
2.891 2.897 2.929 2.949 2.950 2.964 2.988 3.033
17 B1g 19 B3u 8 B3g 8 B2g 10 B1u 22 Ag 9 B2g 20 B3u
3.044 3.078 3.108 3.127 3.130 3.137 3.166 3.175
7 Au 11 B1u 18 B1g 9 B3g 8 Au 20 B2u 10 B3g 10 B2g
3.252 3.266 3.293 3.322 3.355 3.402 3.439 3.452
23 Ag 19 B1g 20 B1g 21 B2u 21 B3u 22 B3u 24 Ag 11 B2g
3.468 3.476 3.533 3.541 3.566 3.577 3.578 3.579
22 B2u 9 Au 12 B1u 25 Ag 23 B2u 11 B3g 21 B1g 10 Au
3.594 3.685 3.738 3.794 3.794 3.803 3.853 3.866
23 B3u 24 B3u 13 B1u 12 B2g 22 B1g 24 B2u 14 B1u 25 B3u
3.925 3.935 3.939 3.967 3.985 4.017 4.019 4.147
12 B3g 11 Au 25 B2u 26 Ag 23 B1g 13 B3g 13 B2g 27 Ag
4.149 4.174 4.270 4.322 4.361 4.391 4.393 4.452
14 B2g 12 Au 24 B1g 26 B3u 26 B2u 27 B3u 28 Ag 25 B1g
4.519 4.656 4.674 4.687 4.764 4.809 4.838 4.845
14 B3g 13 Au 15 B1u 29 Ag 27 B2u 28 B2u 30 Ag 28 B3u
4.869 4.908 4.999 5.026 5.038 5.097 5.116 5.146
26 B1g 31 Ag 27 B1g 29 B2u 15 B2g 15 B3g 14 Au 28 B1g
5.190 5.256 5.652 5.661 5.684 5.699 6.016 6.156
29 B3u 32 Ag 30 B3u 29 B1g 15 Au 30 B2u 31 B3u 33 Ag
6.286 6.303 6.743 6.942 7.574 7.601 7.732 8.123
30 B1g 31 B2u 32 B3u 32 B2u 33 B3u 34 Ag 31 B1g 34 B3u
8.264 8.319 8.386 9.371 9.522 11.417 14.633 19.482
33 B2u 34 B2u 32 B1g 33 B1g 34 B1g 35 Ag 35 B3u 35 B2u
29.559
35 B1g
Beta MOs, Unrestricted
-- Occupied --
-10.189 -10.189 -10.188 -10.188 -0.863 -0.666 -0.598 -0.519
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag
-0.510 -0.399 -0.390 -0.325 -0.319
2 B1g 3 B3u 4 Ag 1 B1u 3 B2u
-- Virtual --
-0.112 -0.041 0.063 0.068 0.084 0.089 0.107 0.130
1 B2g 1 B3g 5 Ag 4 B3u 4 B2u 3 B1g 1 Au 5 B3u
0.179 0.202 0.238 0.259 0.266 0.300 0.331 0.348
6 Ag 5 B2u 7 Ag 4 B1g 2 B1u 6 B3u 2 B2g 5 B1g
0.356 0.362 0.364 0.417 0.432 0.444 0.448 0.456
8 Ag 2 B3g 6 B2u 7 B3u 2 Au 8 B3u 9 Ag 7 B2u
0.483 0.517 0.528 0.544 0.639 0.665 0.711 0.711
6 B1g 7 B1g 8 B2u 3 B1u 4 B1u 9 B3u 3 B3g 9 B2u
0.728 0.761 0.843 0.877 0.900 0.921 0.940 0.981
3 B2g 8 B1g 9 B1g 10 Ag 11 Ag 12 Ag 10 B2u 4 B2g
0.983 0.993 1.005 1.033 1.047 1.086 1.118 1.139
3 Au 10 B3u 5 B1u 4 B3g 11 B3u 11 B2u 12 B3u 13 Ag
1.159 1.194 1.254 1.272 1.278 1.298 1.308 1.309
10 B1g 12 B2u 4 Au 11 B1g 14 Ag 13 B3u 13 B2u 5 B2g
1.325 1.407 1.441 1.534 1.546 1.593 1.594 1.635
5 B3g 12 B1g 5 Au 13 B1g 15 Ag 6 B1u 14 B3u 14 B1g
1.711 1.763 1.835 1.840 1.939 2.098 2.135 2.288
14 B2u 6 B2g 16 Ag 6 B3g 17 Ag 15 B2u 15 B3u 16 B3u
2.339 2.352 2.369 2.379 2.394 2.420 2.472 2.520
7 B1u 18 Ag 15 B1g 8 B1u 6 Au 16 B2u 19 Ag 9 B1u
2.530 2.594 2.622 2.661 2.697 2.707 2.728 2.732
17 B3u 17 B2u 7 B2g 7 B3g 20 Ag 18 B2u 16 B1g 18 B3u
2.882 2.900 2.901 2.917 2.952 2.968 2.968 2.978
19 B2u 17 B1g 21 Ag 19 B3u 8 B3g 8 B2g 22 Ag 10 B1u
3.017 3.062 3.073 3.098 3.115 3.152 3.156 3.161
9 B2g 20 B3u 7 Au 11 B1u 18 B1g 9 B3g 20 B2u 8 Au
3.187 3.195 3.257 3.297 3.309 3.337 3.362 3.409
10 B3g 10 B2g 23 Ag 19 B1g 20 B1g 21 B2u 21 B3u 22 B3u
3.444 3.474 3.476 3.484 3.547 3.568 3.581 3.597
24 Ag 22 B2u 11 B2g 9 Au 25 Ag 12 B1u 23 B2u 10 Au
3.598 3.600 3.602 3.688 3.752 3.797 3.804 3.822
11 B3g 21 B1g 23 B3u 24 B3u 13 B1u 22 B1g 24 B2u 12 B2g
3.858 3.871 3.942 3.954 3.958 3.966 3.989 4.033
14 B1u 25 B3u 12 B3g 25 B2u 11 Au 26 Ag 23 B1g 13 B2g
4.038 4.154 4.167 4.192 4.274 4.323 4.360 4.398
13 B3g 27 Ag 14 B2g 12 Au 24 B1g 26 B3u 26 B2u 28 Ag
4.399 4.453 4.548 4.685 4.690 4.695 4.779 4.810
27 B3u 25 B1g 14 B3g 13 Au 15 B1u 29 Ag 27 B2u 28 B2u
4.848 4.849 4.896 4.911 5.003 5.028 5.054 5.112
28 B3u 30 Ag 26 B1g 31 Ag 27 B1g 29 B2u 15 B2g 15 B3g
5.143 5.159 5.195 5.258 5.655 5.664 5.703 5.704
14 Au 28 B1g 29 B3u 32 Ag 30 B3u 29 B1g 15 Au 30 B2u
6.028 6.161 6.290 6.315 6.750 6.948 7.582 7.619
31 B3u 33 Ag 30 B1g 31 B2u 32 B3u 32 B2u 33 B3u 34 Ag
7.741 8.138 8.271 8.337 8.403 9.379 9.529 11.425
31 B1g 34 B3u 33 B2u 34 B2u 32 B1g 33 B1g 34 B1g 35 Ag
14.642 19.489 29.567
35 B3u 35 B2u 35 B1g
--------------------------------------------------------------
Ground-State Mulliken Net Atomic Charges
Atom Charge (a.u.) Spin (a.u.)
--------------------------------------------------------
1 C -0.143761 0.513452
2 C -0.143761 0.513452
3 C -0.143761 0.513452
4 C -0.143761 0.513452
5 H 0.143761 -0.013452
6 H 0.143761 -0.013452
7 H 0.143761 -0.013452
8 H 0.143761 -0.013452
--------------------------------------------------------
Sum of atomic charges = 0.000000
Sum of spin charges = 2.000000
-----------------------------------------------------------------
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 -20.9361 XY 0.0000 YY -22.6064
XZ 0.0000 YZ 0.0000 ZZ -26.9545
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 -135.2166 XXXY 0.0000 XXYY -33.1499
XYYY 0.0000 YYYY -115.4854 XXXZ -0.0000
XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000
XXZZ -31.8763 XYZZ 0.0000 YYZZ -28.3791
XZZZ 0.0000 YZZZ 0.0000 ZZZZ -32.3790
-----------------------------------------------------------------
Archival summary:
1\1\lcpq-curie.ups-tlse.fr\SP\ProcedureUnspecified\BasisUnspecified\44(3)\emonino\FriJan1508:42:162021FriJan1508:42:162021\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\C\H,1,1.074\C,1,1.343,2,135.09\H,3,1.074,1,135.09,2,0,0\C,3,1.566,1,90,2,-180,0\H,5,1.074,3,134.91,1,180,0\C,5,1.343,3,90,1,-0,0\H,7,1.074,5,135.09,3,180,0\\\@
Total job time: 129.75s(wall), 126.27s(cpu)
Fri Jan 15 08:42:16 2021
*************************************************************
* *
* Thank you very much for using Q-Chem. Have a nice day. *
* *
*************************************************************

576
output/cbutadiene/SF-TDDFT/cbutadiene_rect_sf_bhhlyp.log Normal file
View File

@ -0,0 +1,576 @@
Running Job 1 of 1 cbutadiene_rect_sf_bhhlyp.inp
qchem cbutadiene_rect_sf_bhhlyp.inp_24175.0 /mnt/beegfs/tmpdir/qchem24175/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s cbutadiene_rect_sf_bhhlyp.inp_24175.0 /mnt/beegfs/tmpdir/qchem24175/
Welcome to Q-Chem
A Quantum Leap Into The Future Of Chemistry
Q-Chem 5.2, Q-Chem, Inc., Pleasanton, CA (2019)
Yihan Shao, Zhengting Gan, E. Epifanovsky, A. T. B. Gilbert, M. Wormit,
J. Kussmann, A. W. Lange, A. Behn, Jia Deng, Xintian Feng, D. Ghosh,
M. Goldey, P. R. Horn, L. D. Jacobson, I. Kaliman, T. Kus, A. Landau,
Jie Liu, E. I. Proynov, R. M. Richard, R. P. Steele, E. J. Sundstrom,
H. L. Woodcock III, P. M. Zimmerman, D. Zuev, B. Albrecht, E. Alguire,
S. A. Baeppler, D. Barton, Z. Benda, Y. A. Bernard, E. J. Berquist,
K. B. Bravaya, H. Burton, D. Casanova, Chun-Min Chang, Yunqing Chen,
A. Chien, K. D. Closser, M. P. Coons, S. Coriani, S. Dasgupta,
A. L. Dempwolff, M. Diedenhofen, Hainam Do, R. G. Edgar, Po-Tung Fang,
S. Faraji, S. Fatehi, Qingguo Feng, K. D. Fenk, J. Fosso-Tande,
J. Gayvert, Qinghui Ge, A. Ghysels, G. Gidofalvi, J. Gomes,
J. Gonthier, A. Gunina, D. Hait, M. W. D. Hanson-Heine,
P. H. P. Harbach, A. W. Hauser, M. F. Herbst, J. E. Herr,
E. G. Hohenstein, Z. C. Holden, Kerwin Hui, B. C. Huynh, T.-C. Jagau,
Hyunjun Ji, B. Kaduk, K. Khistyaev, Jaehoon Kim, P. Klunzinger, K. Koh,
D. Kosenkov, L. Koulias, T. Kowalczyk, C. M. Krauter, A. Kunitsa,
Ka Un Lao, A. Laurent, K. V. Lawler, Joonho Lee, D. Lefrancois,
S. Lehtola, D. S. Levine, Yi-Pei Li, You-Sheng Lin, Fenglai Liu,
E. Livshits, A. Luenser, P. Manohar, E. Mansoor, S. F. Manzer,
Shan-Ping Mao, Yuezhi Mao, N. Mardirossian, A. V. Marenich,
T. Markovich, L. A. Martinez-Martinez, S. A. Maurer, N. J. Mayhall,
S. C. McKenzie, J.-M. Mewes, P. Morgante, A. F. Morrison,
J. W. Mullinax, K. Nanda, T. S. Nguyen-Beck, R. Olivares-Amaya,
J. A. Parkhill, Zheng Pei, T. M. Perrine, F. Plasser, P. Pokhilko,
S. Prager, A. Prociuk, E. Ramos, D. R. Rehn, F. Rob, M. Scheurer,
M. Schneider, N. Sergueev, S. M. Sharada, S. Sharma, D. W. Small,
T. Stauch, T. Stein, Yu-Chuan Su, A. J. W. Thom, A. Tkatchenko,
T. Tsuchimochi, N. M. Tubman, L. Vogt, M. L. Vidal, O. Vydrov,
M. A. Watson, J. Wenzel, M. de Wergifosse, T. A. Wesolowski, A. White,
J. Witte, A. Yamada, Jun Yang, K. Yao, S. Yeganeh, S. R. Yost,
Zhi-Qiang You, A. Zech, Igor Ying Zhang, Xing Zhang, Yan Zhao,
Ying Zhu, B. R. Brooks, G. K. L. Chan, C. J. Cramer, M. S. Gordon,
W. J. Hehre, A. Klamt, M. W. Schmidt, C. D. Sherrill, D. G. Truhlar,
A. Aspuru-Guzik, R. Baer, A. T. Bell, N. A. Besley, Jeng-Da Chai,
A. E. DePrince, III, R. A. DiStasio Jr., A. Dreuw, B. D. Dunietz,
T. R. Furlani, Chao-Ping Hsu, Yousung Jung, Jing Kong, D. S. Lambrecht,
WanZhen 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, B. Austin, J. Baker, G. J. O. Beran, K. Brandhorst,
S. T. Brown, E. F. C. Byrd, A. K. Chakraborty, C.-L. Cheng,
Siu Hung Chien, D. M. Chipman, D. L. Crittenden, H. Dachsel,
R. J. Doerksen, A. D. Dutoi, L. Fusti-Molnar, W. A. Goddard III,
A. Golubeva-Zadorozhnaya, S. R. Gwaltney, G. Hawkins, A. Heyden,
S. Hirata, G. Kedziora, F. J. Keil, C. Kelley, Jihan Kim, R. A. King,
R. Z. Khaliullin, P. P. Korambath, W. Kurlancheek, A. M. Lee, M. S. Lee,
S. V. Levchenko, Ching Yeh Lin, D. Liotard, R. C. Lochan, I. Lotan,
P. E. Maslen, N. Nair, D. P. O'Neill, D. Neuhauser, E. Neuscamman,
C. M. Oana, R. Olson, B. Peters, R. Peverati, P. A. Pieniazek,
Y. M. Rhee, J. Ritchie, M. A. Rohrdanz, E. Rosta, N. J. Russ,
H. F. Schaefer III, N. E. Schultz, N. Shenvi, A. C. Simmonett, A. Sodt,
D. Stuck, K. S. Thanthiriwatte, V. Vanovschi, Tao Wang, A. Warshel,
C. F. Williams, Q. Wu, X. Xu, W. Zhang
Please cite Q-Chem as follows:
Y. Shao et al., Mol. Phys. 113, 184-215 (2015)
DOI: 10.1080/00268976.2014.952696
Q-Chem 5.2.1 for Intel X86 EM64T Linux
Parts of Q-Chem use Armadillo 8.300.2 (Tropical Shenanigans).
http://arma.sourceforge.net/
Q-Chem begins on Wed Jan 6 08:37:27 2021
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem24175//
Jul1719 |scratch|qcdevops|jenkins|workspace|build_RNUM 6358
Processing $rem in /share/apps/common/q-chem/5.2.1/config/preferences:
MEM_TOTAL 5000
NAlpha2: 30
NElect 28
Mult 3
Checking the input file for inconsistencies... ...done.
--------------------------------------------------------------
User input:
--------------------------------------------------------------
$comment
SF-BHHLYP
$end
$molecule
0 3
C
C 1 ccs
C 2 ccd 1 ccc
C 3 ccs 2 ccc 1 dihh
H 1 hc 2 hccs 3 dihc
H 2 hc 3 hccd 4 dihc
H 3 hc 4 hccs 1 dihc
H 4 hc 1 hccd 2 dihc
ccs 1.566000
ccd 1.343000
hc 1.074000
ccc 90.000
hccs 134.910
hccd 135.090
dihh 0.000
dihc 180.000
$end
$rem
JOBTYPE = sp
METHOD = BHHLYP
BASIS = CC-PVTZ
PURECART = 2222
SCF_CONVERGENCE = 9
THRESH = 12
MAX_SCF_CYCLES = 500
MAX_CIS_CYCLES = 500
SPIN_FLIP = TRUE
UNRESTRICTED = TRUE
N_FROZEN_CORE = 0
CIS_N_ROOTS = 20
CIS_SINGLETS = TRUE
RPA = FALSE
$end
--------------------------------------------------------------
----------------------------------------------------------------
Standard Nuclear Orientation (Angstroms)
I Atom X Y Z
----------------------------------------------------------------
1 C 0.7830000000 0.6715000000 -0.0000000000
2 C -0.7830000000 0.6715000000 0.0000000000
3 C -0.7830000000 -0.6715000000 0.0000000000
4 C 0.7830000000 -0.6715000000 -0.0000000000
5 H 1.5412388325 1.4321246597 -0.0000000000
6 H -1.5412388325 1.4321246597 0.0000000000
7 H -1.5412388325 -1.4321246597 0.0000000000
8 H 1.5412388325 -1.4321246597 -0.0000000000
----------------------------------------------------------------
Molecular Point Group D2h NOp = 8
Largest Abelian Subgroup D2h NOp = 8
Nuclear Repulsion Energy = 98.88215601 hartrees
There are 15 alpha and 13 beta electrons
Q-Chem warning in module forms1/BasisType.C, line 1983:
You are not using the predefined 5D/6D in this basis set.
Requested basis set is cc-pVTZ
There are 64 shells and 200 basis functions
Total QAlloc Memory Limit 5000 MB
Mega-Array Size 188 MB
MEM_STATIC part 192 MB
Distance Matrix (Angstroms)
C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6)
C ( 2) 1.566000
C ( 3) 2.063009 1.343000
C ( 4) 1.343000 2.063009 1.566000
H ( 5) 1.074000 2.445534 3.134856 2.236104
H ( 6) 2.445534 1.074000 2.236104 3.134856 3.082478
H ( 7) 3.134856 2.236104 1.074000 2.445534 4.207801 2.864249
H ( 8) 2.236104 3.134856 2.445534 1.074000 2.864249 4.207801
H ( 7)
H ( 8) 3.082478
A cutoff of 1.0D-12 yielded 2050 shell pairs
There are 20280 function pairs
Smallest overlap matrix eigenvalue = 3.76E-05
Scale SEOQF with 1.000000e-01/1.000000e+00/1.000000e+00
Standard Electronic Orientation quadrupole field applied
Nucleus-field energy = 0.0000000145 hartrees
Guess from superposition of atomic densities
Warning: Energy on first SCF cycle will be non-variational
SAD guess density has 10.376820 electrons
-----------------------------------------------------------------------
General SCF calculation program by
Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White,
David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small,
Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky,
Bang C. Huynh
-----------------------------------------------------------------------
Exchange: 0.5000 Hartree-Fock + 0.5000 B88
Correlation: 1.0000 LYP
Using SG-1 standard quadrature grid
A unrestricted SCF calculation will be
performed using DIIS
SCF converges when DIIS error is below 1.0e-09
---------------------------------------
Cycle Energy DIIS error
---------------------------------------
1 -38.9659174759 2.27e-02
2 -136.3312970481 2.84e+00
3 -122.2949116759 2.82e+00
4 -105.3781201043 2.79e+00
5 -434.1446880278 4.01e+00
6 -435.9037600564 4.01e+00
7 -438.7964234536 4.03e+00
8 -421.8235009925 3.94e+00
9 -485.1339711327 4.27e+00
10 -484.5587739131 4.25e+00
11 -486.5445216880 4.26e+00
12 -442.4393392691 4.03e+00
13 -409.9916901426 3.88e+00
14 -435.7710193781 4.01e+00
15 -443.9823248538 4.05e+00
16 -442.7063351421 4.03e+00
17 60.8238999236 3.28e-01
18 -139.3036872004 5.46e-01
19 207.1363651869 1.06e+00
20 648.2239877815 2.96e+00
21 169.7569418869 9.63e-01
22 -195.8531824839 4.95e-01
23 361.5715767664 1.66e+00
24 372.3941812182 1.64e+00
25 870.5204113652 3.28e+00
26 586.5538598638 2.18e+00
27 206.0109986100 1.34e+00
28 49.5613429708 7.83e-01
29 -1911.3662622121 7.72e+00
30 429.0311802829 1.92e+00
31 -3.7363581779 6.24e-01
32 244.0518137482 3.76e+00
33 -125.1608567226 2.45e-01
34 -86.9489173242 8.31e-02
35 -144.7104751152 5.88e-02
36 -145.0571333151 5.39e-02
37 -149.4095835235 4.18e-02
38 -151.5436340670 2.96e-02
39 -150.7350207093 2.06e-02
40 -153.0827054337 9.19e-03
41 -154.5536417071 1.15e-03
42 -154.5766563117 7.61e-04
43 -154.5884650052 9.55e-05
44 -154.5887315373 2.20e-05
45 -154.5887510607 5.62e-06
46 -154.5887527954 1.34e-06
47 -154.5887529475 3.38e-07
48 -154.5887529465 9.68e-08
49 -154.5887529438 2.06e-08
50 -154.5887529442 2.35e-09
51 -154.5887529443 3.60e-10 Convergence criterion met
---------------------------------------
SCF time: CPU 109.01s wall 109.00s
<S^2> = 2.008261063
SCF energy in the final basis set = -154.5887529443
Total energy in the final basis set = -154.5887529443
Spin-flip DFT calculation will be performed
CIS energy converged when residual is below 10e- 6
---------------------------------------------------
Iter Rts Conv Rts Left Ttl Dev Max Dev
---------------------------------------------------
1 0 20 0.013483 0.000961
2 0 20 0.001987 0.000309
3 0 20 0.000503 0.000082
4 1 19 0.000195 0.000060
5 14 6 0.000203 0.000158
6 18 2 0.000081 0.000072
7 19 1 0.000025 0.000018
8 19 1 0.000009 0.000003
9 20 0 0.000006 0.000001 Roots Converged
---------------------------------------------------
---------------------------------------------------
SF-DFT Excitation Energies
(The first "excited" state might be the ground state)
---------------------------------------------------
Excited state 1: excitation energy (eV) = -1.0367
Total energy for state 1: -154.62685048 au
<S**2> : 0.0273
S( 1) --> S( 2) amplitude = 0.1565 alpha
S( 2) --> S( 1) amplitude = 0.9802 alpha
Excited state 2: excitation energy (eV) = 0.5463
Total energy for state 2: -154.56867613 au
<S**2> : 2.0175
S( 1) --> S( 1) amplitude = 0.6838 alpha
S( 2) --> S( 2) amplitude = 0.7220 alpha
Excited state 3: excitation energy (eV) = 1.7763
Total energy for state 3: -154.52347533 au
<S**2> : 0.0182
S( 1) --> S( 1) amplitude = 0.7241 alpha
S( 2) --> S( 2) amplitude = -0.6865 alpha
Excited state 4: excitation energy (eV) = 3.4915
Total energy for state 4: -154.46044379 au
<S**2> : 0.0357
S( 1) --> S( 2) amplitude = 0.9755 alpha
S( 2) --> S( 1) amplitude = -0.1703 alpha
Excited state 5: excitation energy (eV) = 4.3517
Total energy for state 5: -154.42883273 au
<S**2> : 1.0193
D( 13) --> S( 1) amplitude = 0.9666
S( 2) --> V( 2) amplitude = -0.1729 alpha
Excited state 6: excitation energy (eV) = 4.9251
Total energy for state 6: -154.40775828 au
<S**2> : 1.0096
D( 11) --> S( 1) amplitude = -0.6223
S( 2) --> V( 5) amplitude = 0.7666 alpha
Excited state 7: excitation energy (eV) = 4.9336
Total energy for state 7: -154.40744720 au
<S**2> : 1.0138
D( 13) --> S( 1) amplitude = 0.2095
S( 2) --> V( 2) amplitude = 0.8961 alpha
S( 2) --> V( 6) amplitude = -0.3628 alpha
Excited state 8: excitation energy (eV) = 5.1210
Total energy for state 8: -154.40055929 au
<S**2> : 1.0118
S( 2) --> V( 1) amplitude = 0.9894 alpha
Excited state 9: excitation energy (eV) = 5.6661
Total energy for state 9: -154.38052825 au
<S**2> : 1.0132
S( 2) --> V( 3) amplitude = 0.9850 alpha
Excited state 10: excitation energy (eV) = 5.8651
Total energy for state 10: -154.37321475 au
<S**2> : 1.0169
D( 12) --> S( 1) amplitude = 0.1693
S( 1) --> V( 1) amplitude = -0.1642 alpha
S( 2) --> V( 4) amplitude = 0.9563 alpha
Excited state 11: excitation energy (eV) = 6.1694
Total energy for state 11: -154.36203191 au
<S**2> : 1.0274
D( 12) --> S( 1) amplitude = 0.9706
S( 2) --> V( 4) amplitude = -0.1693 alpha
Excited state 12: excitation energy (eV) = 6.2518
Total energy for state 12: -154.35900270 au
<S**2> : 1.0174
D( 10) --> S( 1) amplitude = 0.4708
D( 13) --> S( 2) amplitude = 0.8714
Excited state 13: excitation energy (eV) = 6.5645
Total energy for state 13: -154.34751292 au
<S**2> : 1.0125
S( 2) --> V( 2) amplitude = 0.3821 alpha
S( 2) --> V( 6) amplitude = 0.8998 alpha
Excited state 14: excitation energy (eV) = 6.8876
Total energy for state 14: -154.33563951 au
<S**2> : 1.0139
D( 10) --> S( 1) amplitude = 0.8698
D( 13) --> S( 2) amplitude = -0.4726
Excited state 15: excitation energy (eV) = 6.9438
Total energy for state 15: -154.33357230 au
<S**2> : 1.0079
D( 11) --> S( 1) amplitude = 0.7717
S( 2) --> V( 5) amplitude = 0.6311 alpha
Excited state 16: excitation energy (eV) = 7.2316
Total energy for state 16: -154.32299558 au
<S**2> : 1.0133
S( 1) --> V( 2) amplitude = 0.8978 alpha
S( 1) --> V( 6) amplitude = -0.4071 alpha
Excited state 17: excitation energy (eV) = 7.5058
Total energy for state 17: -154.31292085 au
<S**2> : 1.0149
S( 1) --> V( 1) amplitude = 0.9740 alpha
S( 2) --> V( 4) amplitude = 0.1826 alpha
Excited state 18: excitation energy (eV) = 7.5312
Total energy for state 18: -154.31198765 au
<S**2> : 1.0116
S( 2) --> V( 7) amplitude = 0.9859 alpha
Excited state 19: excitation energy (eV) = 8.0789
Total energy for state 19: -154.29186037 au
<S**2> : 1.0154
S( 1) --> V( 3) amplitude = 0.9760 alpha
Excited state 20: excitation energy (eV) = 8.2871
Total energy for state 20: -154.28420635 au
<S**2> : 1.0221
D( 12) --> S( 2) amplitude = -0.6085
S( 1) --> V( 4) amplitude = 0.7729 alpha
---------------------------------------------------
SETman timing summary (seconds)
CPU time 89.37s
System time 0.00s
Wall time 94.98s
--------------------------------------------------------------
Orbital Energies (a.u.) and Symmetries
--------------------------------------------------------------
Alpha MOs, Unrestricted
-- Occupied --
-10.605 -10.605 -10.604 -10.604 -1.005 -0.794 -0.713 -0.604
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 2 B1g
-0.601 -0.473 -0.463 -0.463 -0.383 -0.277 -0.190
3 Ag 3 B3u 1 B1u 4 Ag 3 B2u 1 B2g 1 B3g
-- Virtual --
0.083 0.094 0.098 0.113 0.117 0.170 0.213 0.237
1 Au 5 Ag 4 B3u 4 B2u 3 B1g 5 B3u 6 Ag 5 B2u
0.277 0.293 0.308 0.340 0.354 0.382 0.385 0.400
7 Ag 2 B1u 4 B1g 6 B3u 2 B2g 2 B3g 5 B1g 6 B2u
0.408 0.455 0.462 0.488 0.495 0.502 0.518 0.578
8 Ag 2 Au 7 B3u 9 Ag 8 B3u 7 B2u 6 B1g 7 B1g
0.584 0.584 0.670 0.715 0.758 0.762 0.776 0.815
3 B1u 8 B2u 4 B1u 9 B3u 3 B3g 9 B2u 3 B2g 8 B1g
0.903 0.938 0.955 0.976 0.999 1.029 1.040 1.054
9 B1g 10 Ag 11 Ag 12 Ag 10 B2u 4 B2g 3 Au 10 B3u
1.066 1.083 1.116 1.159 1.173 1.209 1.234 1.256
5 B1u 4 B3g 11 B3u 11 B2u 12 B3u 13 Ag 10 B1g 12 B2u
1.307 1.349 1.351 1.364 1.373 1.381 1.382 1.467
4 Au 11 B1g 14 Ag 5 B2g 13 B3u 13 B2u 5 B3g 12 B1g
1.498 1.602 1.638 1.665 1.666 1.706 1.783 1.838
5 Au 13 B1g 15 Ag 6 B1u 14 B3u 14 B1g 14 B2u 6 B2g
1.915 1.918 2.033 2.190 2.223 2.386 2.424 2.442
16 Ag 6 B3g 17 Ag 15 B2u 15 B3u 16 B3u 7 B1u 18 Ag
2.450 2.464 2.473 2.521 2.571 2.610 2.619 2.689
15 B1g 8 B1u 6 Au 16 B2u 19 Ag 9 B1u 17 B3u 17 B2u
2.708 2.747 2.800 2.810 2.823 2.827 2.986 2.986
7 B2g 7 B3g 18 B2u 20 Ag 16 B1g 18 B3u 19 B2u 21 Ag
3.005 3.018 3.046 3.066 3.069 3.080 3.108 3.149
17 B1g 19 B3u 8 B3g 8 B2g 10 B1u 22 Ag 9 B2g 20 B3u
3.164 3.191 3.226 3.245 3.252 3.256 3.284 3.289
7 Au 11 B1u 18 B1g 9 B3g 8 Au 20 B2u 10 B3g 10 B2g
3.363 3.389 3.404 3.436 3.478 3.514 3.565 3.572
23 Ag 19 B1g 20 B1g 21 B2u 21 B3u 22 B3u 24 Ag 11 B2g
3.583 3.590 3.640 3.659 3.680 3.694 3.694 3.702
9 Au 22 B2u 12 B1u 25 Ag 23 B2u 21 B1g 11 B3g 10 Au
3.717 3.800 3.855 3.901 3.916 3.923 3.969 3.993
23 B3u 24 B3u 13 B1u 12 B2g 22 B1g 24 B2u 14 B1u 25 B3u
4.034 4.057 4.063 4.079 4.094 4.127 4.131 4.271
12 B3g 11 Au 25 B2u 26 Ag 23 B1g 13 B3g 13 B2g 14 B2g
4.272 4.292 4.397 4.439 4.476 4.522 4.526 4.567
27 Ag 12 Au 24 B1g 26 B3u 26 B2u 28 Ag 27 B3u 25 B1g
4.651 4.788 4.799 4.806 4.900 4.931 4.964 4.967
14 B3g 13 Au 15 B1u 29 Ag 27 B2u 28 B2u 28 B3u 30 Ag
5.000 5.027 5.113 5.150 5.167 5.224 5.228 5.285
26 B1g 31 Ag 27 B1g 29 B2u 15 B2g 15 B3g 14 Au 28 B1g
5.321 5.392 5.788 5.808 5.816 5.841 6.160 6.298
29 B3u 32 Ag 30 B3u 29 B1g 15 Au 30 B2u 31 B3u 33 Ag
6.425 6.439 6.887 7.084 7.728 7.766 7.883 8.290
30 B1g 31 B2u 32 B3u 32 B2u 33 B3u 34 Ag 31 B1g 34 B3u
8.430 8.489 8.560 9.556 9.713 11.602 14.856 19.769
33 B2u 34 B2u 32 B1g 33 B1g 34 B1g 35 Ag 35 B3u 35 B2u
29.956
35 B1g
Beta MOs, Unrestricted
-- Occupied --
-10.597 -10.597 -10.596 -10.596 -0.975 -0.759 -0.683 -0.593
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag
-0.586 -0.465 -0.451 -0.375 -0.356
2 B1g 3 B3u 4 Ag 3 B2u 1 B1u
-- Virtual --
-0.057 0.014 0.096 0.104 0.116 0.121 0.172 0.177
1 B2g 1 B3g 5 Ag 4 B3u 4 B2u 3 B1g 1 Au 5 B3u
0.220 0.240 0.278 0.311 0.314 0.354 0.383 0.401
6 Ag 5 B2u 7 Ag 2 B1u 4 B1g 6 B3u 2 B2g 5 B1g
0.407 0.416 0.418 0.468 0.493 0.495 0.499 0.510
8 Ag 6 B2u 2 B3g 7 B3u 9 Ag 2 Au 8 B3u 7 B2u
0.524 0.584 0.592 0.610 0.705 0.716 0.766 0.776
6 B1g 7 B1g 8 B2u 3 B1u 4 B1u 9 B3u 9 B2u 3 B3g
0.794 0.831 0.910 0.943 0.964 0.981 1.004 1.049
3 B2g 8 B1g 9 B1g 10 Ag 11 Ag 12 Ag 10 B2u 3 Au
1.053 1.058 1.076 1.106 1.120 1.163 1.187 1.211
4 B2g 10 B3u 5 B1u 4 B3g 11 B3u 11 B2u 12 B3u 13 Ag
1.236 1.268 1.327 1.354 1.358 1.376 1.383 1.385
10 B1g 12 B2u 4 Au 11 B1g 14 Ag 13 B3u 5 B2g 13 B2u
1.399 1.478 1.521 1.607 1.641 1.674 1.693 1.710
5 B3g 12 B1g 5 Au 13 B1g 15 Ag 14 B3u 6 B1u 14 B1g
1.796 1.869 1.921 1.948 2.048 2.193 2.231 2.397
14 B2u 6 B2g 16 Ag 6 B3g 17 Ag 15 B2u 15 B3u 16 B3u
2.446 2.452 2.459 2.489 2.504 2.536 2.583 2.629
7 B1u 18 Ag 15 B1g 8 B1u 6 Au 16 B2u 19 Ag 9 B1u
2.633 2.693 2.733 2.768 2.813 2.817 2.834 2.835
17 B3u 17 B2u 7 B2g 7 B3g 20 Ag 18 B2u 18 B3u 16 B1g
2.994 3.012 3.017 3.035 3.066 3.083 3.083 3.092
19 B2u 17 B1g 21 Ag 19 B3u 8 B3g 8 B2g 22 Ag 10 B1u
3.133 3.172 3.188 3.207 3.232 3.265 3.270 3.278
9 B2g 20 B3u 7 Au 11 B1u 18 B1g 9 B3g 20 B2u 8 Au
3.301 3.304 3.366 3.410 3.417 3.446 3.483 3.518
10 B3g 10 B2g 23 Ag 19 B1g 20 B1g 21 B2u 21 B3u 22 B3u
3.568 3.588 3.593 3.594 3.663 3.666 3.691 3.710
24 Ag 9 Au 11 B2g 22 B2u 25 Ag 12 B1u 23 B2u 21 B1g
3.711 3.716 3.723 3.801 3.866 3.917 3.921 3.924
11 B3g 10 Au 23 B3u 24 B3u 13 B1u 22 B1g 12 B2g 24 B2u
3.972 3.997 4.046 4.073 4.075 4.077 4.097 4.138
14 B1u 25 B3u 12 B3g 25 B2u 11 Au 26 Ag 23 B1g 13 B3g
4.139 4.278 4.285 4.306 4.399 4.440 4.475 4.525
13 B2g 27 Ag 14 B2g 12 Au 24 B1g 26 B3u 26 B2u 28 Ag
4.532 4.568 4.673 4.810 4.811 4.811 4.909 4.932
27 B3u 25 B1g 14 B3g 13 Au 29 Ag 15 B1u 27 B2u 28 B2u
4.964 4.973 5.020 5.030 5.114 5.152 5.179 5.235
28 B3u 30 Ag 26 B1g 31 Ag 27 B1g 29 B2u 15 B2g 15 B3g
5.244 5.293 5.325 5.393 5.790 5.810 5.828 5.844
14 Au 28 B1g 29 B3u 32 Ag 30 B3u 29 B1g 15 Au 30 B2u
6.167 6.301 6.427 6.446 6.890 7.087 7.733 7.777
31 B3u 33 Ag 30 B1g 31 B2u 32 B3u 32 B2u 33 B3u 34 Ag
7.888 8.300 8.434 8.500 8.570 9.560 9.717 11.606
31 B1g 34 B3u 33 B2u 34 B2u 32 B1g 33 B1g 34 B1g 35 Ag
14.861 19.773 29.962
35 B3u 35 B2u 35 B1g
--------------------------------------------------------------
Ground-State Mulliken Net Atomic Charges
Atom Charge (a.u.) Spin (a.u.)
--------------------------------------------------------
1 C -0.175658 0.513697
2 C -0.175658 0.513697
3 C -0.175658 0.513697
4 C -0.175658 0.513697
5 H 0.175658 -0.013697
6 H 0.175658 -0.013697
7 H 0.175658 -0.013697
8 H 0.175658 -0.013697
--------------------------------------------------------
Sum of atomic charges = 0.000000
Sum of spin charges = 2.000000
-----------------------------------------------------------------
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 -20.6523 XY 0.0000 YY -22.3945
XZ -0.0000 YZ -0.0000 ZZ -27.1116
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 -133.2606 XXXY -0.0000 XXYY -31.9853
XYYY -0.0000 YYYY -113.8644 XXXZ 0.0000
XXYZ -0.0000 XYYZ -0.0000 YYYZ -0.0000
XXZZ -31.7967 XYZZ -0.0000 YYZZ -28.3486
XZZZ -0.0000 YZZZ 0.0000 ZZZZ -32.6679
-----------------------------------------------------------------
Archival summary:
1\1\lcpq-curie.ups-tlse.fr\SP\ProcedureUnspecified\BasisUnspecified\44(3)\emonino\WedJan608:40:522021WedJan608:40:522021\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\C\H,1,1.074\C,1,1.343,2,135.09\H,3,1.074,1,135.09,2,0,0\C,3,1.566,1,90,2,-180,0\H,5,1.074,3,134.91,1,180,0\C,5,1.343,3,90,1,-0,0\H,7,1.074,5,135.09,3,180,0\\\@
Total job time: 205.06s(wall), 198.64s(cpu)
Wed Jan 6 08:40:52 2021
*************************************************************
* *
* Thank you very much for using Q-Chem. Have a nice day. *
* *
*************************************************************

530
output/cbutadiene/SF-TDDFT/cbutadiene_rect_sf_blyp.log Normal file
View File

@ -0,0 +1,530 @@
Running Job 1 of 1 cbutadiene_rect_sf_blyp.inp
qchem cbutadiene_rect_sf_blyp.inp_45136.0 /mnt/beegfs/tmpdir/qchem45136/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s cbutadiene_rect_sf_blyp.inp_45136.0 /mnt/beegfs/tmpdir/qchem45136/
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P. E. Maslen, N. Nair, D. P. O'Neill, D. Neuhauser, E. Neuscamman,
C. M. Oana, R. Olson, B. Peters, R. Peverati, P. A. Pieniazek,
Y. M. Rhee, J. Ritchie, M. A. Rohrdanz, E. Rosta, N. J. Russ,
H. F. Schaefer III, N. E. Schultz, N. Shenvi, A. C. Simmonett, A. Sodt,
D. Stuck, K. S. Thanthiriwatte, V. Vanovschi, Tao Wang, A. Warshel,
C. F. Williams, Q. Wu, X. Xu, W. Zhang
Please cite Q-Chem as follows:
Y. Shao et al., Mol. Phys. 113, 184-215 (2015)
DOI: 10.1080/00268976.2014.952696
Q-Chem 5.2.1 for Intel X86 EM64T Linux
Parts of Q-Chem use Armadillo 8.300.2 (Tropical Shenanigans).
http://arma.sourceforge.net/
Q-Chem begins on Fri Jan 15 08:38:28 2021
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem45136//
Jul1719 |scratch|qcdevops|jenkins|workspace|build_RNUM 6358
Processing $rem in /share/apps/common/q-chem/5.2.1/config/preferences:
MEM_TOTAL 5000
NAlpha2: 30
NElect 28
Mult 3
Checking the input file for inconsistencies... ...done.
--------------------------------------------------------------
User input:
--------------------------------------------------------------
$comment
SF-BLYP
$end
$molecule
0 3
C
C 1 ccs
C 2 ccd 1 ccc
C 3 ccs 2 ccc 1 dihh
H 1 hc 2 hccs 3 dihc
H 2 hc 3 hccd 4 dihc
H 3 hc 4 hccs 1 dihc
H 4 hc 1 hccd 2 dihc
ccs 1.566000
ccd 1.343000
hc 1.074000
ccc 90.000
hccs 134.910
hccd 135.090
dihh 0.000
dihc 180.000
$end
$rem
JOBTYPE = sp
METHOD = BLYP
BASIS = CC-PVTZ
PURECART = 2222
SCF_CONVERGENCE = 9
THRESH = 12
MAX_SCF_CYCLES = 500
MAX_CIS_CYCLES = 500
SPIN_FLIP = TRUE
UNRESTRICTED = TRUE
N_FROZEN_CORE = 0
CIS_N_ROOTS = 20
CIS_SINGLETS = TRUE
RPA = FALSE
$end
--------------------------------------------------------------
----------------------------------------------------------------
Standard Nuclear Orientation (Angstroms)
I Atom X Y Z
----------------------------------------------------------------
1 C 0.7830000000 0.6715000000 -0.0000000000
2 C -0.7830000000 0.6715000000 0.0000000000
3 C -0.7830000000 -0.6715000000 0.0000000000
4 C 0.7830000000 -0.6715000000 -0.0000000000
5 H 1.5412388325 1.4321246597 -0.0000000000
6 H -1.5412388325 1.4321246597 0.0000000000
7 H -1.5412388325 -1.4321246597 0.0000000000
8 H 1.5412388325 -1.4321246597 -0.0000000000
----------------------------------------------------------------
Molecular Point Group D2h NOp = 8
Largest Abelian Subgroup D2h NOp = 8
Nuclear Repulsion Energy = 98.88215601 hartrees
There are 15 alpha and 13 beta electrons
Q-Chem warning in module forms1/BasisType.C, line 1983:
You are not using the predefined 5D/6D in this basis set.
Requested basis set is cc-pVTZ
There are 64 shells and 200 basis functions
Total QAlloc Memory Limit 5000 MB
Mega-Array Size 188 MB
MEM_STATIC part 192 MB
Distance Matrix (Angstroms)
C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6)
C ( 2) 1.566000
C ( 3) 2.063009 1.343000
C ( 4) 1.343000 2.063009 1.566000
H ( 5) 1.074000 2.445534 3.134856 2.236104
H ( 6) 2.445534 1.074000 2.236104 3.134856 3.082478
H ( 7) 3.134856 2.236104 1.074000 2.445534 4.207801 2.864249
H ( 8) 2.236104 3.134856 2.445534 1.074000 2.864249 4.207801
H ( 7)
H ( 8) 3.082478
A cutoff of 1.0D-12 yielded 2050 shell pairs
There are 20280 function pairs
Smallest overlap matrix eigenvalue = 3.76E-05
Scale SEOQF with 1.000000e-01/1.000000e+00/1.000000e+00
Standard Electronic Orientation quadrupole field applied
Nucleus-field energy = 0.0000000145 hartrees
Guess from superposition of atomic densities
Warning: Energy on first SCF cycle will be non-variational
SAD guess density has 10.376820 electrons
-----------------------------------------------------------------------
General SCF calculation program by
Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White,
David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small,
Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky,
Bang C. Huynh
-----------------------------------------------------------------------
Exchange: B88 Correlation: LYP
Using SG-1 standard quadrature grid
A unrestricted SCF calculation will be
performed using DIIS
SCF converges when DIIS error is below 1.0e-09
---------------------------------------
Cycle Energy DIIS error
---------------------------------------
1 -40.7159791590 2.23e-02
2 -134.2331640861 1.49e-01
3 1389.7934759829 4.44e+00
4 1475.2185595795 4.82e+00
5 1502.7895636336 4.94e+00
6 1428.3039068151 4.36e+00
7 1803.7501392681 5.24e+00
8 2047.0998842466 6.11e+00
9 711.0449847291 4.58e+00
10 623.0416625551 4.54e+00
11 588.2404663115 9.12e+00
12 615.5540493676 1.20e+01
13 613.7758192379 1.18e+01
14 608.7468912598 1.16e+01
15 666.5496906532 1.81e+01
16 669.2887941801 1.94e+01
17 180.4071134772 4.68e-01
18 -52.7099839888 1.40e-01
19 -18.7802362203 1.80e-01
20 -133.5186191636 6.69e-02
21 -154.3408960992 4.13e-03
22 -154.1984783722 4.35e-03
23 -154.5951125420 1.24e-03
24 -154.6250627011 1.09e-04
25 -154.6252607846 3.00e-05
26 -154.6252551661 3.41e-06
27 -154.6252420324 1.38e-06
28 -154.6252337028 4.27e-07
29 -154.6252306043 6.84e-08
30 -154.6252302755 9.30e-09
31 -154.6252302146 1.18e-09
32 -154.6252302122 1.69e-10 Convergence criterion met
---------------------------------------
SCF time: CPU 54.61s wall 55.00s
<S^2> = 2.003765689
SCF energy in the final basis set = -154.6252302122
Total energy in the final basis set = -154.6252302122
Spin-flip DFT calculation will be performed
CIS energy converged when residual is below 10e- 6
---------------------------------------------------
Iter Rts Conv Rts Left Ttl Dev Max Dev
---------------------------------------------------
1 20 0 0.000000 0.000000 Roots Converged
---------------------------------------------------
---------------------------------------------------
SF-DFT Excitation Energies
(The first "excited" state might be the ground state)
---------------------------------------------------
Excited state 1: excitation energy (eV) = -0.5876
Total energy for state 1: -154.64682243 au
<S**2> : 0.0056
S( 2) --> S( 1) amplitude = 1.0000 alpha
Excited state 2: excitation energy (eV) = 1.3073
Total energy for state 2: -154.57718708 au
<S**2> : 1.0038
S( 2) --> S( 2) amplitude = 1.0000 alpha
Excited state 3: excitation energy (eV) = 1.3795
Total energy for state 3: -154.57453579 au
<S**2> : 1.0038
S( 1) --> S( 1) amplitude = 1.0000 alpha
Excited state 4: excitation energy (eV) = 3.2743
Total energy for state 4: -154.50490044 au
<S**2> : 0.0065
S( 1) --> S( 2) amplitude = 1.0000 alpha
Excited state 5: excitation energy (eV) = 3.8509
Total energy for state 5: -154.48371336 au
<S**2> : 1.0055
D( 13) --> S( 1) amplitude = 1.0000
Excited state 6: excitation energy (eV) = 4.4050
Total energy for state 6: -154.46335064 au
<S**2> : 1.0036
S( 2) --> V( 1) amplitude = 1.0000 alpha
Excited state 7: excitation energy (eV) = 4.4990
Total energy for state 7: -154.45989335 au
<S**2> : 1.0036
S( 2) --> V( 2) amplitude = 1.0000 alpha
Excited state 8: excitation energy (eV) = 5.0031
Total energy for state 8: -154.44136914 au
<S**2> : 1.0036
S( 2) --> V( 3) amplitude = 1.0000 alpha
Excited state 9: excitation energy (eV) = 5.1014
Total energy for state 9: -154.43775805 au
<S**2> : 1.0038
S( 2) --> V( 4) amplitude = 1.0000 alpha
Excited state 10: excitation energy (eV) = 5.1027
Total energy for state 10: -154.43770772 au
<S**2> : 1.0035
S( 2) --> V( 5) amplitude = 1.0000 alpha
Excited state 11: excitation energy (eV) = 5.4633
Total energy for state 11: -154.42445799 au
<S**2> : 1.0045
D( 12) --> S( 1) amplitude = 1.0000
Excited state 12: excitation energy (eV) = 5.7327
Total energy for state 12: -154.41455689 au
<S**2> : 1.0055
D( 11) --> S( 1) amplitude = 1.0000
Excited state 13: excitation energy (eV) = 5.7457
Total energy for state 13: -154.41407801 au
<S**2> : 1.0063
D( 13) --> S( 2) amplitude = 1.0000
Excited state 14: excitation energy (eV) = 5.8447
Total energy for state 14: -154.41044273 au
<S**2> : 1.0055
D( 10) --> S( 1) amplitude = 1.0000
Excited state 15: excitation energy (eV) = 6.0531
Total energy for state 15: -154.40278194 au
<S**2> : 1.0037
S( 2) --> V( 6) amplitude = 1.0000 alpha
Excited state 16: excitation energy (eV) = 6.3720
Total energy for state 16: -154.39106400 au
<S**2> : 1.0036
S( 1) --> V( 1) amplitude = 1.0000 alpha
Excited state 17: excitation energy (eV) = 6.4661
Total energy for state 17: -154.38760671 au
<S**2> : 1.0036
S( 1) --> V( 2) amplitude = 1.0000 alpha
Excited state 18: excitation energy (eV) = 6.9701
Total energy for state 18: -154.36908250 au
<S**2> : 1.0036
S( 1) --> V( 3) amplitude = 1.0000 alpha
Excited state 19: excitation energy (eV) = 7.0684
Total energy for state 19: -154.36547140 au
<S**2> : 1.0038
S( 1) --> V( 4) amplitude = 1.0000 alpha
Excited state 20: excitation energy (eV) = 7.0698
Total energy for state 20: -154.36542108 au
<S**2> : 1.0035
S( 1) --> V( 5) amplitude = 1.0000 alpha
---------------------------------------------------
SETman timing summary (seconds)
CPU time 0.32s
System time 0.00s
Wall time 0.55s
--------------------------------------------------------------
Orbital Energies (a.u.) and Symmetries
--------------------------------------------------------------
Alpha MOs, Unrestricted
-- Occupied --
-9.928 -9.928 -9.927 -9.927 -0.796 -0.614 -0.548 -0.467
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag
-0.463 -0.353 -0.349 -0.339 -0.280 -0.189 -0.117
2 B1g 3 B3u 4 Ag 1 B1u 3 B2u 1 B2g 1 B3g
-- Virtual --
0.021 0.041 0.043 0.064 0.066 0.101 0.149 0.179
1 Au 4 B3u 5 Ag 4 B2u 3 B1g 5 B3u 6 Ag 5 B2u
0.214 0.220 0.224 0.260 0.283 0.306 0.307 0.318
7 Ag 4 B1g 2 B1u 6 B3u 2 B2g 5 B1g 2 B3g 6 B2u
0.329 0.372 0.381 0.410 0.418 0.420 0.451 0.475
8 Ag 2 Au 7 B3u 8 B3u 9 Ag 7 B2u 6 B1g 7 B1g
0.484 0.494 0.580 0.634 0.661 0.677 0.679 0.694
8 B2u 3 B1u 4 B1u 9 B3u 3 B3g 9 B2u 3 B2g 8 B1g
0.804 0.838 0.858 0.880 0.898 0.918 0.937 0.953
9 B1g 10 Ag 11 Ag 12 Ag 10 B2u 4 B2g 3 Au 10 B3u
0.956 0.970 1.002 1.038 1.064 1.097 1.114 1.137
5 B1u 4 B3g 11 B3u 11 B2u 12 B3u 13 Ag 10 B1g 12 B2u
1.188 1.220 1.226 1.248 1.250 1.259 1.266 1.351
4 Au 11 B1g 14 Ag 5 B2g 13 B3u 13 B2u 5 B3g 12 B1g
1.368 1.485 1.486 1.505 1.540 1.588 1.647 1.667
5 Au 13 B1g 15 Ag 6 B1u 14 B3u 14 B1g 14 B2u 6 B2g
1.742 1.776 1.860 2.036 2.067 2.210 2.253 2.280
6 B3g 16 Ag 17 Ag 15 B2u 15 B3u 16 B3u 7 B1u 18 Ag
2.287 2.288 2.301 2.335 2.394 2.436 2.452 2.528
8 B1u 6 Au 15 B1g 16 B2u 19 Ag 9 B1u 17 B3u 7 B2g
2.530 2.573 2.619 2.624 2.649 2.661 2.793 2.805
17 B2u 7 B3g 18 B2u 20 Ag 16 B1g 18 B3u 21 Ag 19 B2u
2.825 2.826 2.861 2.881 2.881 2.898 2.918 2.966
17 B1g 19 B3u 8 B3g 8 B2g 10 B1u 22 Ag 9 B2g 20 B3u
2.974 3.014 3.038 3.058 3.059 3.068 3.099 3.110
7 Au 11 B1u 18 B1g 9 B3g 8 Au 20 B2u 10 B3g 10 B2g
3.190 3.194 3.229 3.255 3.284 3.338 3.366 3.382
23 Ag 19 B1g 20 B1g 21 B2u 21 B3u 22 B3u 24 Ag 11 B2g
3.396 3.416 3.471 3.473 3.501 3.508 3.511 3.511
22 B2u 9 Au 12 B1u 25 Ag 23 B2u 10 Au 11 B3g 21 B1g
3.522 3.619 3.671 3.724 3.732 3.733 3.787 3.791
23 B3u 24 B3u 13 B1u 22 B1g 12 B2g 24 B2u 14 B1u 25 B3u
3.862 3.863 3.868 3.902 3.922 3.955 3.955 4.074
12 B3g 11 Au 25 B2u 26 Ag 23 B1g 13 B3g 13 B2g 27 Ag
4.079 4.106 4.196 4.254 4.294 4.312 4.315 4.386
14 B2g 12 Au 24 B1g 26 B3u 26 B2u 27 B3u 28 Ag 25 B1g
4.442 4.579 4.602 4.616 4.683 4.737 4.760 4.775
14 B3g 13 Au 15 B1u 29 Ag 27 B2u 28 B2u 30 Ag 28 B3u
4.791 4.840 4.932 4.954 4.963 5.023 5.051 5.065
26 B1g 31 Ag 27 B1g 29 B2u 15 B2g 15 B3g 14 Au 28 B1g
5.112 5.177 5.571 5.574 5.607 5.615 5.931 6.071
29 B3u 32 Ag 30 B3u 29 B1g 15 Au 30 B2u 31 B3u 33 Ag
6.205 6.223 6.657 6.857 7.480 7.500 7.641 8.019
30 B1g 31 B2u 32 B3u 32 B2u 33 B3u 34 Ag 31 B1g 34 B3u
8.163 8.215 8.278 9.256 9.404 11.297 14.485 19.287
33 B2u 34 B2u 32 B1g 33 B1g 34 B1g 35 Ag 35 B3u 35 B2u
29.283
35 B1g
Beta MOs, Unrestricted
-- Occupied --
-9.921 -9.921 -9.920 -9.920 -0.779 -0.595 -0.531 -0.461
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag
-0.450 -0.346 -0.339 -0.294 -0.272
2 B1g 3 B3u 4 Ag 1 B1u 3 B2u
-- Virtual --
-0.138 -0.069 0.045 0.049 0.067 0.071 0.071 0.106
1 B2g 1 B3g 5 Ag 4 B3u 4 B2u 1 Au 3 B1g 5 B3u
0.159 0.182 0.217 0.228 0.243 0.271 0.305 0.320
6 Ag 5 B2u 7 Ag 4 B1g 2 B1u 6 B3u 2 B2g 5 B1g
0.330 0.333 0.335 0.389 0.399 0.417 0.425 0.429
8 Ag 2 B3g 6 B2u 7 B3u 2 Au 8 B3u 9 Ag 7 B2u
0.459 0.483 0.493 0.512 0.605 0.639 0.677 0.683
6 B1g 7 B1g 8 B2u 3 B1u 4 B1u 9 B3u 3 B3g 9 B2u
0.695 0.716 0.810 0.843 0.866 0.890 0.906 0.943
3 B2g 8 B1g 9 B1g 10 Ag 11 Ag 12 Ag 10 B2u 4 B2g
0.949 0.958 0.967 0.995 1.009 1.043 1.082 1.101
3 Au 10 B3u 5 B1u 4 B3g 11 B3u 11 B2u 12 B3u 13 Ag
1.117 1.154 1.216 1.227 1.234 1.255 1.265 1.269
10 B1g 12 B2u 4 Au 11 B1g 14 Ag 13 B3u 13 B2u 5 B2g
1.286 1.369 1.397 1.491 1.494 1.535 1.551 1.595
5 B3g 12 B1g 5 Au 15 Ag 13 B1g 6 B1u 14 B3u 14 B1g
1.664 1.702 1.777 1.786 1.877 2.043 2.079 2.226
14 B2u 6 B2g 6 B3g 16 Ag 17 Ag 15 B2u 15 B3u 16 B3u
2.278 2.295 2.316 2.318 2.331 2.354 2.410 2.459
7 B1u 18 Ag 8 B1u 15 B1g 6 Au 16 B2u 19 Ag 9 B1u
2.471 2.537 2.559 2.602 2.629 2.644 2.666 2.673
17 B3u 17 B2u 7 B2g 7 B3g 20 Ag 18 B2u 16 B1g 18 B3u
2.817 2.833 2.835 2.848 2.886 2.902 2.902 2.912
19 B2u 21 Ag 17 B1g 19 B3u 8 B3g 22 Ag 8 B2g 10 B1u
2.950 3.000 3.007 3.036 3.046 3.087 3.090 3.094
9 B2g 20 B3u 7 Au 11 B1u 18 B1g 9 B3g 20 B2u 8 Au
3.122 3.133 3.195 3.232 3.248 3.274 3.291 3.347
10 B3g 10 B2g 23 Ag 19 B1g 20 B1g 21 B2u 21 B3u 22 B3u
3.372 3.404 3.410 3.426 3.479 3.514 3.518 3.528
24 Ag 22 B2u 11 B2g 9 Au 25 Ag 12 B1u 23 B2u 10 Au
3.532 3.534 3.538 3.622 3.687 3.726 3.734 3.767
23 B3u 11 B3g 21 B1g 24 B3u 13 B1u 22 B1g 24 B2u 12 B2g
3.792 3.798 3.882 3.885 3.892 3.902 3.927 3.973
14 B1u 25 B3u 12 B3g 25 B2u 11 Au 26 Ag 23 B1g 13 B2g
3.982 4.083 4.100 4.127 4.199 4.255 4.294 4.321
13 B3g 27 Ag 14 B2g 12 Au 24 B1g 26 B3u 26 B2u 28 Ag
4.321 4.387 4.476 4.613 4.620 4.625 4.701 4.739
27 B3u 25 B1g 14 B3g 13 Au 15 B1u 29 Ag 27 B2u 28 B2u
4.775 4.778 4.823 4.844 4.938 4.956 4.983 5.041
30 Ag 28 B3u 26 B1g 31 Ag 27 B1g 29 B2u 15 B2g 15 B3g
5.080 5.087 5.118 5.179 5.574 5.577 5.620 5.630
28 B1g 14 Au 29 B3u 32 Ag 30 B3u 29 B1g 30 B2u 15 Au
5.945 6.078 6.209 6.239 6.665 6.865 7.492 7.520
31 B3u 33 Ag 30 B1g 31 B2u 32 B3u 32 B2u 33 B3u 34 Ag
7.652 8.038 8.171 8.237 8.298 9.267 9.413 11.307
31 B1g 34 B3u 33 B2u 34 B2u 32 B1g 33 B1g 34 B1g 35 Ag
14.497 19.296 29.293
35 B3u 35 B2u 35 B1g
--------------------------------------------------------------
Ground-State Mulliken Net Atomic Charges
Atom Charge (a.u.) Spin (a.u.)
--------------------------------------------------------
1 C -0.118059 0.513242
2 C -0.118059 0.513242
3 C -0.118059 0.513242
4 C -0.118059 0.513242
5 H 0.118059 -0.013242
6 H 0.118059 -0.013242
7 H 0.118059 -0.013242
8 H 0.118059 -0.013242
--------------------------------------------------------
Sum of atomic charges = 0.000000
Sum of spin charges = 2.000000
-----------------------------------------------------------------
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 -21.2608 XY -0.0000 YY -22.8756
XZ -0.0000 YZ 0.0000 ZZ -26.9001
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 -137.5185 XXXY 0.0000 XXYY -34.5005
XYYY 0.0000 YYYY -117.4185 XXXZ 0.0000
XXYZ 0.0000 XYYZ -0.0000 YYYZ 0.0000
XXZZ -32.0736 XYZZ 0.0000 YYZZ -28.5359
XZZZ -0.0000 YZZZ 0.0000 ZZZZ -32.3974
-----------------------------------------------------------------
Archival summary:
1\1\lcpq-curie.ups-tlse.fr\SP\ProcedureUnspecified\BasisUnspecified\44(3)\emonino\FriJan1508:39:242021FriJan1508:39:242021\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\C\H,1,1.074\C,1,1.343,2,135.09\H,3,1.074,1,135.09,2,0,0\C,3,1.566,1,90,2,-180,0\H,5,1.074,3,134.91,1,180,0\C,5,1.343,3,90,1,-0,0\H,7,1.074,5,135.09,3,180,0\\\@
Total job time: 55.97s(wall), 55.20s(cpu)
Fri Jan 15 08:39:24 2021
*************************************************************
* *
* Thank you very much for using Q-Chem. Have a nice day. *
* *
*************************************************************

553
output/cbutadiene/SF-TDDFT/cbutadiene_square_sf_b3lyp.log Normal file
View File

@ -0,0 +1,553 @@
Running Job 1 of 1 cbutadiene_square_sf_b3lyp.inp
qchem cbutadiene_square_sf_b3lyp.inp_42301.0 /mnt/beegfs/tmpdir/qchem42301/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s cbutadiene_square_sf_b3lyp.inp_42301.0 /mnt/beegfs/tmpdir/qchem42301/
Welcome to Q-Chem
A Quantum Leap Into The Future Of Chemistry
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T. Markovich, L. A. Martinez-Martinez, S. A. Maurer, N. J. Mayhall,
S. C. McKenzie, J.-M. Mewes, P. Morgante, A. F. Morrison,
J. W. Mullinax, K. Nanda, T. S. Nguyen-Beck, R. Olivares-Amaya,
J. A. Parkhill, Zheng Pei, T. M. Perrine, F. Plasser, P. Pokhilko,
S. Prager, A. Prociuk, E. Ramos, D. R. Rehn, F. Rob, M. Scheurer,
M. Schneider, N. Sergueev, S. M. Sharada, S. Sharma, D. W. Small,
T. Stauch, T. Stein, Yu-Chuan Su, A. J. W. Thom, A. Tkatchenko,
T. Tsuchimochi, N. M. Tubman, L. Vogt, M. L. Vidal, O. Vydrov,
M. A. Watson, J. Wenzel, M. de Wergifosse, T. A. Wesolowski, A. White,
J. Witte, A. Yamada, Jun Yang, K. Yao, S. Yeganeh, S. R. Yost,
Zhi-Qiang You, A. Zech, Igor Ying Zhang, Xing Zhang, Yan Zhao,
Ying Zhu, B. R. Brooks, G. K. L. Chan, C. J. Cramer, M. S. Gordon,
W. J. Hehre, A. Klamt, M. W. Schmidt, C. D. Sherrill, D. G. Truhlar,
A. Aspuru-Guzik, R. Baer, A. T. Bell, N. A. Besley, Jeng-Da Chai,
A. E. DePrince, III, R. A. DiStasio Jr., A. Dreuw, B. D. Dunietz,
T. R. Furlani, Chao-Ping Hsu, Yousung Jung, Jing Kong, D. S. Lambrecht,
WanZhen 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, B. Austin, J. Baker, G. J. O. Beran, K. Brandhorst,
S. T. Brown, E. F. C. Byrd, A. K. Chakraborty, C.-L. Cheng,
Siu Hung Chien, D. M. Chipman, D. L. Crittenden, H. Dachsel,
R. J. Doerksen, A. D. Dutoi, L. Fusti-Molnar, W. A. Goddard III,
A. Golubeva-Zadorozhnaya, S. R. Gwaltney, G. Hawkins, A. Heyden,
S. Hirata, G. Kedziora, F. J. Keil, C. Kelley, Jihan Kim, R. A. King,
R. Z. Khaliullin, P. P. Korambath, W. Kurlancheek, A. M. Lee, M. S. Lee,
S. V. Levchenko, Ching Yeh Lin, D. Liotard, R. C. Lochan, I. Lotan,
P. E. Maslen, N. Nair, D. P. O'Neill, D. Neuhauser, E. Neuscamman,
C. M. Oana, R. Olson, B. Peters, R. Peverati, P. A. Pieniazek,
Y. M. Rhee, J. Ritchie, M. A. Rohrdanz, E. Rosta, N. J. Russ,
H. F. Schaefer III, N. E. Schultz, N. Shenvi, A. C. Simmonett, A. Sodt,
D. Stuck, K. S. Thanthiriwatte, V. Vanovschi, Tao Wang, A. Warshel,
C. F. Williams, Q. Wu, X. Xu, W. Zhang
Please cite Q-Chem as follows:
Y. Shao et al., Mol. Phys. 113, 184-215 (2015)
DOI: 10.1080/00268976.2014.952696
Q-Chem 5.2.1 for Intel X86 EM64T Linux
Parts of Q-Chem use Armadillo 8.300.2 (Tropical Shenanigans).
http://arma.sourceforge.net/
Q-Chem begins on Wed Dec 9 14:06:44 2020
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem42301//
Jul1719 |scratch|qcdevops|jenkins|workspace|build_RNUM 6358
Processing $rem in /share/apps/common/q-chem/5.2.1/config/preferences:
MEM_TOTAL 5000
NAlpha2: 30
NElect 28
Mult 3
Checking the input file for inconsistencies... ...done.
--------------------------------------------------------------
User input:
--------------------------------------------------------------
$comment
SF-B3LYP
$end
$molecule
0 3
C
C 1 cc
C 2 cc 1 ccc
C 3 cc 2 ccc 1 dihc
H 1 hc 2 hcc 3 dihh
H 2 hc 3 hcc 4 dihh
H 3 hc 4 hcc 1 dihh
H 4 hc 1 hcc 2 dihh
cc 1.439000
ccc 90.000
ccc 90.000
dihc 0.000
hc 1.073000
hcc 135.000
dihh 180.000
$end
$rem
JOBTYPE = sp
METHOD = B3LYP
BASIS = CC-PVTZ
PURECART = 2222
SCF_CONVERGENCE = 9
THRESH = 12
MAX_SCF_CYCLES = 500
MAX_CIS_CYCLES = 500
SPIN_FLIP = TRUE
UNRESTRICTED = TRUE
CIS_N_ROOTS = 20
CIS_SINGLETS = TRUE
RPA = FALSE
$end
--------------------------------------------------------------
----------------------------------------------------------------
Standard Nuclear Orientation (Angstroms)
I Atom X Y Z
----------------------------------------------------------------
1 C 1.0175266581 -0.0000000000 -0.0000000000
2 C -0.0000000000 1.0175266581 0.0000000000
3 C -1.0175266581 0.0000000000 0.0000000000
4 C -0.0000000000 -1.0175266581 -0.0000000000
5 H 2.0905266581 0.0000000000 -0.0000000000
6 H -0.0000000000 2.0905266581 -0.0000000000
7 H -2.0905266581 -0.0000000000 0.0000000000
8 H 0.0000000000 -2.0905266581 -0.0000000000
----------------------------------------------------------------
Molecular Point Group D4h NOp = 16
Largest Abelian Subgroup D2h NOp = 8
Nuclear Repulsion Energy = 99.49319151 hartrees
There are 15 alpha and 13 beta electrons
Q-Chem warning in module forms1/BasisType.C, line 1983:
You are not using the predefined 5D/6D in this basis set.
Requested basis set is cc-pVTZ
There are 64 shells and 200 basis functions
Total QAlloc Memory Limit 5000 MB
Mega-Array Size 188 MB
MEM_STATIC part 192 MB
Distance Matrix (Angstroms)
C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6)
C ( 2) 1.439000
C ( 3) 2.035053 1.439000
C ( 4) 1.439000 2.035053 1.439000
H ( 5) 1.073000 2.325008 3.108053 2.325008
H ( 6) 2.325008 1.073000 2.325008 3.108053 2.956451
H ( 7) 3.108053 2.325008 1.073000 2.325008 4.181053 2.956451
H ( 8) 2.325008 3.108053 2.325008 1.073000 2.956451 4.181053
H ( 7)
H ( 8) 2.956451
A cutoff of 1.0D-12 yielded 2054 shell pairs
There are 20304 function pairs
Smallest overlap matrix eigenvalue = 3.56E-05
Scale SEOQF with 1.000000e-01/1.000000e-01/1.000000e+00
Standard Electronic Orientation quadrupole field applied
Nucleus-field energy = 0.0000000023 hartrees
Guess from superposition of atomic densities
Warning: Energy on first SCF cycle will be non-variational
SAD guess density has 10.376820 electrons
-----------------------------------------------------------------------
General SCF calculation program by
Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White,
David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small,
Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky,
Bang C. Huynh
-----------------------------------------------------------------------
Exchange: 0.2000 Hartree-Fock + 0.0800 Slater + 0.7200 B88
Correlation: 0.1900 VWN1RPA + 0.8100 LYP
Using SG-1 standard quadrature grid
A unrestricted SCF calculation will be
performed using DIIS
SCF converges when DIIS error is below 1.0e-09
---------------------------------------
Cycle Energy DIIS error
---------------------------------------
1 -39.9007490719 2.88e-02
2 17590.5841227452 4.44e+02
3 17441.0573730365 4.41e+02
4 16948.3174138457 4.38e+02
5 16794.4173208864 4.36e+02
6 16737.1628897302 4.35e+02
7 16792.8612765564 4.35e+02
8 16793.6149251226 4.35e+02
9 16804.1728415490 4.35e+02
10 16922.8578357622 4.37e+02
11 16741.7993544352 4.36e+02
12 16720.1014377759 4.36e+02
13 16736.5955935915 4.36e+02
14 16720.8824925596 4.36e+02
15 16716.8332303597 4.36e+02
16 16713.1931827546 4.36e+02
17 113.3826844358 1.13e-01
18 -145.7762870244 2.68e-02
19 -145.0651290441 1.78e-02
20 -152.8337843680 9.52e-03
21 -154.6880705498 1.16e-03
22 -154.7269290208 3.04e-04
23 -154.7283008499 1.85e-05
24 -154.7283093141 3.00e-06
25 -154.7283096136 3.74e-07
26 -154.7283096214 9.63e-08
27 -154.7283096216 1.18e-08
28 -154.7283096217 2.46e-09
29 -154.7283096216 3.36e-10 Convergence criterion met
---------------------------------------
SCF time: CPU 53.09s wall 54.00s
<S^2> = 2.005002964
SCF energy in the final basis set = -154.7283096216
Total energy in the final basis set = -154.7283096216
Spin-flip DFT calculation will be performed
CIS energy converged when residual is below 10e- 6
---------------------------------------------------
Iter Rts Conv Rts Left Ttl Dev Max Dev
---------------------------------------------------
1 0 20 0.005601 0.000463
2 0 20 0.000383 0.000041
3 5 15 0.000053 0.000008
4 16 4 0.000592 0.000289
5 18 2 0.000107 0.000050
6 18 2 0.000022 0.000008
7 20 0 0.000007 0.000001 Roots Converged
---------------------------------------------------
---------------------------------------------------
SF-DFT Excitation Energies
(The first "excited" state might be the ground state)
---------------------------------------------------
Excited state 1: excitation energy (eV) = 1.0127
Total energy for state 1: -154.69109329 au
<S**2> : 2.0072
S( 1) --> S( 1) amplitude = -0.7065 alpha
S( 2) --> S( 2) amplitude = 0.7065 alpha
Excited state 2: excitation energy (eV) = 1.0329
Total energy for state 2: -154.69035101 au
<S**2> : 0.0132
S( 1) --> S( 1) amplitude = 0.7053 alpha
S( 2) --> S( 2) amplitude = 0.7053 alpha
Excited state 3: excitation energy (eV) = 1.5190
Total energy for state 3: -154.67248786 au
<S**2> : 0.0085
S( 1) --> S( 2) amplitude = 0.7069 alpha
S( 2) --> S( 1) amplitude = -0.7069 alpha
Excited state 4: excitation energy (eV) = 1.5803
Total energy for state 4: -154.67023571 au
<S**2> : 0.0081
S( 1) --> S( 2) amplitude = 0.7069 alpha
S( 2) --> S( 1) amplitude = 0.7069 alpha
Excited state 5: excitation energy (eV) = 5.7701
Total energy for state 5: -154.51626374 au
<S**2> : 1.0061
S( 2) --> V( 1) amplitude = 0.9905 alpha
Excited state 6: excitation energy (eV) = 5.7701
Total energy for state 6: -154.51626374 au
<S**2> : 1.0061
S( 1) --> V( 1) amplitude = 0.9905 alpha
Excited state 7: excitation energy (eV) = 6.1079
Total energy for state 7: -154.50384828 au
<S**2> : 1.0085
D( 12) --> S( 1) amplitude = 0.7032
D( 13) --> S( 2) amplitude = -0.7032
Excited state 8: excitation energy (eV) = 6.1391
Total energy for state 8: -154.50270127 au
<S**2> : 1.0072
S( 1) --> V( 2) amplitude = -0.7024 alpha
S( 2) --> V( 3) amplitude = 0.7024 alpha
Excited state 9: excitation energy (eV) = 6.1414
Total energy for state 9: -154.50261779 au
<S**2> : 1.0076
D( 12) --> S( 1) amplitude = 0.4313
D( 13) --> S( 2) amplitude = 0.4313
S( 1) --> V( 2) amplitude = 0.5578 alpha
S( 2) --> V( 3) amplitude = 0.5578 alpha
Excited state 10: excitation energy (eV) = 6.1415
Total energy for state 10: -154.50261431 au
<S**2> : 1.0050
D( 11) --> S( 1) amplitude = 0.5211
S( 1) --> V( 5) amplitude = 0.8509 alpha
Excited state 11: excitation energy (eV) = 6.1415
Total energy for state 11: -154.50261431 au
<S**2> : 1.0050
D( 11) --> S( 2) amplitude = 0.5211
S( 2) --> V( 5) amplitude = 0.8509 alpha
Excited state 12: excitation energy (eV) = 6.1559
Total energy for state 12: -154.50208300 au
<S**2> : 1.0083
D( 12) --> S( 1) amplitude = 0.5587
D( 13) --> S( 2) amplitude = 0.5587
S( 1) --> V( 2) amplitude = -0.4314 alpha
S( 2) --> V( 3) amplitude = -0.4314 alpha
Excited state 13: excitation energy (eV) = 6.2648
Total energy for state 13: -154.49808306 au
<S**2> : 1.0059
D( 12) --> S( 2) amplitude = 0.2040
D( 13) --> S( 1) amplitude = 0.2040
S( 1) --> V( 3) amplitude = 0.6731 alpha
S( 2) --> V( 2) amplitude = 0.6731 alpha
Excited state 14: excitation energy (eV) = 6.2677
Total energy for state 14: -154.49797717 au
<S**2> : 1.0050
S( 1) --> V( 3) amplitude = -0.7036 alpha
S( 2) --> V( 2) amplitude = 0.7036 alpha
Excited state 15: excitation energy (eV) = 6.3223
Total energy for state 15: -154.49596885 au
<S**2> : 1.0074
D( 12) --> S( 2) amplitude = 0.7059
D( 13) --> S( 1) amplitude = -0.7059
Excited state 16: excitation energy (eV) = 6.3620
Total energy for state 16: -154.49450947 au
<S**2> : 1.0104
D( 12) --> S( 2) amplitude = 0.6746
D( 13) --> S( 1) amplitude = 0.6746
S( 1) --> V( 3) amplitude = -0.2052 alpha
S( 2) --> V( 2) amplitude = -0.2052 alpha
Excited state 17: excitation energy (eV) = 6.6098
Total energy for state 17: -154.48540468 au
<S**2> : 1.0057
S( 1) --> V( 4) amplitude = 0.9900 alpha
Excited state 18: excitation energy (eV) = 6.6098
Total energy for state 18: -154.48540468 au
<S**2> : 1.0057
S( 2) --> V( 4) amplitude = 0.9900 alpha
Excited state 19: excitation energy (eV) = 6.9912
Total energy for state 19: -154.47138792 au
<S**2> : 1.0105
D( 10) --> S( 2) amplitude = -0.9968
Excited state 20: excitation energy (eV) = 6.9912
Total energy for state 20: -154.47138792 au
<S**2> : 1.0105
D( 10) --> S( 1) amplitude = -0.9968
---------------------------------------------------
SETman timing summary (seconds)
CPU time 70.41s
System time 0.00s
Wall time 77.42s
--------------------------------------------------------------
Orbital Energies (a.u.) and Symmetries
--------------------------------------------------------------
Alpha MOs, Unrestricted
-- Occupied --
-10.194 -10.193 -10.193 -10.193 -0.890 -0.653 -0.653 -0.527
1 A1g 1 Eu 1 Eu 1 B1g 2 A1g 2 Eu 2 Eu 3 A1g
-0.523 -0.401 -0.396 -0.369 -0.369 -0.189 -0.189
2 B1g 1 B2g 1 A2u 3 Eu 3 Eu 1 Eg 1 Eg
-- Virtual --
0.043 0.061 0.075 0.075 0.087 0.168 0.171 0.171
1 B2u 4 A1g 4 Eu 4 Eu 3 B1g 5 A1g 5 Eu 5 Eu
0.237 0.247 0.271 0.319 0.319 0.320 0.320 0.331
2 B2g 2 A2u 1 A2g 6 Eu 6 Eu 2 Eg 2 Eg 4 B1g
0.352 0.402 0.439 0.439 0.442 0.463 0.463 0.477
6 A1g 2 B2u 7 Eu 7 Eu 7 A1g 8 Eu 8 Eu 5 B1g
0.515 0.546 0.591 0.685 0.685 0.705 0.705 0.739
2 A2g 3 A2u 1 B1u 9 Eu 9 Eu 3 Eg 3 Eg 6 B1g
0.837 0.887 0.900 0.908 0.974 0.974 0.978 0.989
7 B1g 8 A1g 9 A1g 3 B2g 10 Eu 10 Eu 3 B2u 4 Eg
0.989 0.996 1.054 1.054 1.137 1.137 1.140 1.153
4 Eg 4 A2u 11 Eu 11 Eu 12 Eu 12 Eu 4 B2g 3 A2g
1.240 1.264 1.265 1.300 1.300 1.302 1.302 1.395
1 A1u 10 A1g 8 B1g 13 Eu 13 Eu 5 Eg 5 Eg 9 B1g
1.409 1.549 1.570 1.575 1.588 1.654 1.654 1.770
4 B2u 11 A1g 5 A2u 10 B1g 4 A2g 14 Eu 14 Eu 6 Eg
1.770 1.834 1.935 2.118 2.118 2.347 2.348 2.360
6 Eg 12 A1g 5 B2g 15 Eu 15 Eu 2 B1u 6 A2u 16 Eu
2.360 2.362 2.368 2.370 2.445 2.464 2.558 2.558
16 Eu 11 B1g 13 A1g 5 B2u 7 A2u 6 B2g 17 Eu 17 Eu
2.612 2.612 2.727 2.727 2.741 2.777 2.840 2.855
7 Eg 7 Eg 18 Eu 18 Eu 12 B1g 7 B2g 14 A1g 5 A2g
2.866 2.866 2.912 2.966 2.966 2.989 3.055 3.058
19 Eu 19 Eu 15 A1g 8 Eg 8 Eg 8 A2u 3 B1u 9 Eg
3.058 3.083 3.113 3.113 3.117 3.125 3.158 3.158
9 Eg 6 B2u 20 Eu 20 Eu 2 A1u 13 B1g 10 Eg 10 Eg
3.234 3.276 3.298 3.357 3.357 3.475 3.481 3.481
16 A1g 6 A2g 14 B1g 21 Eu 21 Eu 8 B2g 22 Eu 22 Eu
3.505 3.535 3.542 3.542 3.548 3.563 3.563 3.577
3 A1u 9 A2u 11 Eg 11 Eg 17 A1g 23 Eu 23 Eu 7 B2u
3.599 3.743 3.743 3.748 3.792 3.844 3.863 3.863
15 B1g 24 Eu 24 Eu 4 B1u 7 A2g 10 A2u 12 Eg 12 Eg
3.889 3.889 3.941 3.972 4.006 4.019 4.019 4.143
25 Eu 25 Eu 8 B2u 9 B2g 16 B1g 13 Eg 13 Eg 18 A1g
4.221 4.288 4.333 4.333 4.334 4.334 4.410 4.451
9 B2u 17 B1g 26 Eu 26 Eu 14 Eg 14 Eg 19 A1g 8 A2g
4.618 4.625 4.625 4.671 4.778 4.795 4.842 4.842
4 A1u 27 Eu 27 Eu 11 A2u 20 A1g 10 B2g 28 Eu 28 Eu
4.930 4.936 5.042 5.078 5.078 5.119 5.119 5.158
18 B1g 21 A1g 19 B1g 15 Eg 15 Eg 29 Eu 29 Eu 9 A2g
5.162 5.231 5.675 5.675 5.705 5.713 6.195 6.301
10 B2u 11 B2g 30 Eu 30 Eu 20 B1g 11 B2u 22 A1g 10 A2g
6.315 6.315 6.890 6.890 7.547 7.783 7.949 7.949
31 Eu 31 Eu 32 Eu 32 Eu 23 A1g 21 B1g 33 Eu 33 Eu
8.219 8.219 8.431 9.408 9.435 11.456 16.903 16.903
34 Eu 34 Eu 22 B1g 23 B1g 11 A2g 24 A1g 35 Eu 35 Eu
29.728
24 B1g
Beta MOs, Unrestricted
-- Occupied --
-10.186 -10.186 -10.186 -10.185 -0.868 -0.628 -0.628 -0.519
1 A1g 1 Eu 1 Eu 1 B1g 2 A1g 2 Eu 2 Eu 3 A1g
-0.508 -0.390 -0.361 -0.361 -0.327
2 B1g 1 B2g 3 Eu 3 Eu 1 A2u
-- Virtual --
-0.074 -0.074 0.063 0.079 0.079 0.091 0.109 0.176
1 Eg 1 Eg 4 A1g 4 Eu 4 Eu 3 B1g 1 B2u 5 Eu
0.176 0.178 0.240 0.265 0.276 0.335 0.335 0.347
5 Eu 5 A1g 2 B2g 2 A2u 1 A2g 6 Eu 6 Eu 2 Eg
0.347 0.349 0.353 0.433 0.448 0.448 0.449 0.468
2 Eg 4 B1g 6 A1g 2 B2u 7 Eu 7 Eu 7 A1g 8 Eu
0.468 0.486 0.521 0.564 0.624 0.689 0.689 0.722
8 Eu 5 B1g 2 A2g 3 A2u 1 B1u 9 Eu 9 Eu 3 Eg
0.722 0.760 0.842 0.890 0.910 0.916 0.981 0.981
3 Eg 6 B1g 7 B1g 8 A1g 3 B2g 9 A1g 10 Eu 10 Eu
0.988 1.006 1.013 1.013 1.058 1.058 1.142 1.153
3 B2u 4 A2u 4 Eg 4 Eg 11 Eu 11 Eu 4 B2g 12 Eu
1.153 1.155 1.264 1.272 1.272 1.305 1.305 1.322
12 Eu 3 A2g 1 A1u 8 B1g 10 A1g 13 Eu 13 Eu 5 Eg
1.322 1.411 1.436 1.554 1.583 1.593 1.600 1.666
5 Eg 9 B1g 4 B2u 11 A1g 10 B1g 4 A2g 5 A2u 14 Eu
1.666 1.804 1.804 1.841 1.955 2.126 2.126 2.372
14 Eu 6 Eg 6 Eg 12 A1g 5 B2g 15 Eu 15 Eu 2 B1u
2.376 2.377 2.377 2.377 2.380 2.408 2.464 2.476
11 B1g 16 Eu 16 Eu 6 A2u 13 A1g 5 B2u 7 A2u 6 B2g
2.567 2.567 2.638 2.638 2.743 2.743 2.763 2.778
17 Eu 17 Eu 7 Eg 7 Eg 18 Eu 18 Eu 12 B1g 7 B2g
2.859 2.869 2.884 2.884 2.930 2.989 2.989 3.016
5 A2g 14 A1g 19 Eu 19 Eu 15 A1g 8 Eg 8 Eg 8 A2u
3.075 3.080 3.080 3.109 3.131 3.139 3.139 3.152
3 B1u 9 Eg 9 Eg 6 B2u 13 B1g 20 Eu 20 Eu 2 A1u
3.180 3.180 3.239 3.310 3.313 3.365 3.365 3.479
10 Eg 10 Eg 16 A1g 6 A2g 14 B1g 21 Eu 21 Eu 8 B2g
3.492 3.492 3.511 3.552 3.566 3.566 3.569 3.569
22 Eu 22 Eu 3 A1u 17 A1g 11 Eg 11 Eg 23 Eu 23 Eu
3.572 3.595 3.622 3.745 3.745 3.764 3.793 3.846
9 A2u 7 B2u 15 B1g 24 Eu 24 Eu 4 B1u 7 A2g 10 A2u
3.885 3.885 3.898 3.898 3.964 3.972 4.010 4.036
12 Eg 12 Eg 25 Eu 25 Eu 8 B2u 9 B2g 16 B1g 13 Eg
4.036 4.151 4.244 4.291 4.333 4.333 4.358 4.358
13 Eg 18 A1g 9 B2u 17 B1g 26 Eu 26 Eu 14 Eg 14 Eg
4.414 4.451 4.636 4.636 4.644 4.686 4.784 4.811
19 A1g 8 A2g 27 Eu 27 Eu 4 A1u 11 A2u 20 A1g 10 B2g
4.844 4.844 4.939 4.956 5.057 5.094 5.094 5.123
28 Eu 28 Eu 21 A1g 18 B1g 19 B1g 15 Eg 15 Eg 29 Eu
5.123 5.164 5.189 5.232 5.679 5.679 5.708 5.731
29 Eu 9 A2g 10 B2u 11 B2g 30 Eu 30 Eu 20 B1g 11 B2u
6.201 6.304 6.326 6.326 6.896 6.896 7.564 7.792
22 A1g 10 A2g 31 Eu 31 Eu 32 Eu 32 Eu 23 A1g 21 B1g
7.957 7.957 8.236 8.236 8.448 9.416 9.442 11.464
33 Eu 33 Eu 34 Eu 34 Eu 22 B1g 23 B1g 11 A2g 24 A1g
16.911 16.911 29.736
35 Eu 35 Eu 24 B1g
--------------------------------------------------------------
Ground-State Mulliken Net Atomic Charges
Atom Charge (a.u.) Spin (a.u.)
--------------------------------------------------------
1 C -0.144721 0.513285
2 C -0.144721 0.513285
3 C -0.144721 0.513285
4 C -0.144721 0.513285
5 H 0.144721 -0.013285
6 H 0.144721 -0.013285
7 H 0.144721 -0.013285
8 H 0.144721 -0.013285
--------------------------------------------------------
Sum of atomic charges = 0.000000
Sum of spin charges = 2.000000
-----------------------------------------------------------------
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 -21.7995 XY -0.0000 YY -21.7995
XZ -0.0000 YZ -0.0000 ZZ -26.8630
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 -110.3704 XXXY -0.0000 XXYY -45.3293
XYYY -0.0000 YYYY -110.3704 XXXZ -0.0000
XXYZ -0.0000 XYYZ 0.0000 YYYZ -0.0000
XXZZ -29.6047 XYZZ -0.0000 YYZZ -29.6047
XZZZ -0.0000 YZZZ -0.0000 ZZZZ -32.1289
-----------------------------------------------------------------
Archival summary:
1\1\lcpq-curie.ups-tlse.fr\SP\ProcedureUnspecified\BasisUnspecified\44(3)\emonino\WedDec914:08:572020WedDec914:08:572020\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\C\H,1,1.073\C,1,1.439,2,135\H,3,1.073,1,135,2,-0,0\C,3,1.439,1,90,2,-180,0\H,5,1.073,3,135,1,180,0\C,5,1.439,3,90,1,-0,0\H,7,1.073,5,135,3,180,0\\\@
Total job time: 132.47s(wall), 123.87s(cpu)
Wed Dec 9 14:08:57 2020
*************************************************************
* *
* Thank you very much for using Q-Chem. Have a nice day. *
* *
*************************************************************

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output/cbutadiene/SF-TDDFT/cbutadiene_square_sf_bhhlyp.log Normal file
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Running Job 1 of 1 cbutadiene_square_sf_bhhlyp.inp
qchem cbutadiene_square_sf_bhhlyp.inp_10817.0 /mnt/beegfs/tmpdir/qchem10817/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s cbutadiene_square_sf_bhhlyp.inp_10817.0 /mnt/beegfs/tmpdir/qchem10817/
Welcome to Q-Chem
A Quantum Leap Into The Future Of Chemistry
Q-Chem 5.2, Q-Chem, Inc., Pleasanton, CA (2019)
Yihan Shao, Zhengting Gan, E. Epifanovsky, A. T. B. Gilbert, M. Wormit,
J. Kussmann, A. W. Lange, A. Behn, Jia Deng, Xintian Feng, D. Ghosh,
M. Goldey, P. R. Horn, L. D. Jacobson, I. Kaliman, T. Kus, A. Landau,
Jie Liu, E. I. Proynov, R. M. Richard, R. P. Steele, E. J. Sundstrom,
H. L. Woodcock III, P. M. Zimmerman, D. Zuev, B. Albrecht, E. Alguire,
S. A. Baeppler, D. Barton, Z. Benda, Y. A. Bernard, E. J. Berquist,
K. B. Bravaya, H. Burton, D. Casanova, Chun-Min Chang, Yunqing Chen,
A. Chien, K. D. Closser, M. P. Coons, S. Coriani, S. Dasgupta,
A. L. Dempwolff, M. Diedenhofen, Hainam Do, R. G. Edgar, Po-Tung Fang,
S. Faraji, S. Fatehi, Qingguo Feng, K. D. Fenk, J. Fosso-Tande,
J. Gayvert, Qinghui Ge, A. Ghysels, G. Gidofalvi, J. Gomes,
J. Gonthier, A. Gunina, D. Hait, M. W. D. Hanson-Heine,
P. H. P. Harbach, A. W. Hauser, M. F. Herbst, J. E. Herr,
E. G. Hohenstein, Z. C. Holden, Kerwin Hui, B. C. Huynh, T.-C. Jagau,
Hyunjun Ji, B. Kaduk, K. Khistyaev, Jaehoon Kim, P. Klunzinger, K. Koh,
D. Kosenkov, L. Koulias, T. Kowalczyk, C. M. Krauter, A. Kunitsa,
Ka Un Lao, A. Laurent, K. V. Lawler, Joonho Lee, D. Lefrancois,
S. Lehtola, D. S. Levine, Yi-Pei Li, You-Sheng Lin, Fenglai Liu,
E. Livshits, A. Luenser, P. Manohar, E. Mansoor, S. F. Manzer,
Shan-Ping Mao, Yuezhi Mao, N. Mardirossian, A. V. Marenich,
T. Markovich, L. A. Martinez-Martinez, S. A. Maurer, N. J. Mayhall,
S. C. McKenzie, J.-M. Mewes, P. Morgante, A. F. Morrison,
J. W. Mullinax, K. Nanda, T. S. Nguyen-Beck, R. Olivares-Amaya,
J. A. Parkhill, Zheng Pei, T. M. Perrine, F. Plasser, P. Pokhilko,
S. Prager, A. Prociuk, E. Ramos, D. R. Rehn, F. Rob, M. Scheurer,
M. Schneider, N. Sergueev, S. M. Sharada, S. Sharma, D. W. Small,
T. Stauch, T. Stein, Yu-Chuan Su, A. J. W. Thom, A. Tkatchenko,
T. Tsuchimochi, N. M. Tubman, L. Vogt, M. L. Vidal, O. Vydrov,
M. A. Watson, J. Wenzel, M. de Wergifosse, T. A. Wesolowski, A. White,
J. Witte, A. Yamada, Jun Yang, K. Yao, S. Yeganeh, S. R. Yost,
Zhi-Qiang You, A. Zech, Igor Ying Zhang, Xing Zhang, Yan Zhao,
Ying Zhu, B. R. Brooks, G. K. L. Chan, C. J. Cramer, M. S. Gordon,
W. J. Hehre, A. Klamt, M. W. Schmidt, C. D. Sherrill, D. G. Truhlar,
A. Aspuru-Guzik, R. Baer, A. T. Bell, N. A. Besley, Jeng-Da Chai,
A. E. DePrince, III, R. A. DiStasio Jr., A. Dreuw, B. D. Dunietz,
T. R. Furlani, Chao-Ping Hsu, Yousung Jung, Jing Kong, D. S. Lambrecht,
WanZhen 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, B. Austin, J. Baker, G. J. O. Beran, K. Brandhorst,
S. T. Brown, E. F. C. Byrd, A. K. Chakraborty, C.-L. Cheng,
Siu Hung Chien, D. M. Chipman, D. L. Crittenden, H. Dachsel,
R. J. Doerksen, A. D. Dutoi, L. Fusti-Molnar, W. A. Goddard III,
A. Golubeva-Zadorozhnaya, S. R. Gwaltney, G. Hawkins, A. Heyden,
S. Hirata, G. Kedziora, F. J. Keil, C. Kelley, Jihan Kim, R. A. King,
R. Z. Khaliullin, P. P. Korambath, W. Kurlancheek, A. M. Lee, M. S. Lee,
S. V. Levchenko, Ching Yeh Lin, D. Liotard, R. C. Lochan, I. Lotan,
P. E. Maslen, N. Nair, D. P. O'Neill, D. Neuhauser, E. Neuscamman,
C. M. Oana, R. Olson, B. Peters, R. Peverati, P. A. Pieniazek,
Y. M. Rhee, J. Ritchie, M. A. Rohrdanz, E. Rosta, N. J. Russ,
H. F. Schaefer III, N. E. Schultz, N. Shenvi, A. C. Simmonett, A. Sodt,
D. Stuck, K. S. Thanthiriwatte, V. Vanovschi, Tao Wang, A. Warshel,
C. F. Williams, Q. Wu, X. Xu, W. Zhang
Please cite Q-Chem as follows:
Y. Shao et al., Mol. Phys. 113, 184-215 (2015)
DOI: 10.1080/00268976.2014.952696
Q-Chem 5.2.1 for Intel X86 EM64T Linux
Parts of Q-Chem use Armadillo 8.300.2 (Tropical Shenanigans).
http://arma.sourceforge.net/
Q-Chem begins on Wed Jan 6 10:10:27 2021
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem10817//
Jul1719 |scratch|qcdevops|jenkins|workspace|build_RNUM 6358
Processing $rem in /share/apps/common/q-chem/5.2.1/config/preferences:
MEM_TOTAL 5000
NAlpha2: 30
NElect 28
Mult 3
Checking the input file for inconsistencies... ...done.
--------------------------------------------------------------
User input:
--------------------------------------------------------------
$comment
SF-BHHLYP
$end
$molecule
0 3
C
C 1 cc
C 2 cc 1 ccc
C 3 cc 2 ccc 1 dihc
H 1 hc 2 hcc 3 dihh
H 2 hc 3 hcc 4 dihh
H 3 hc 4 hcc 1 dihh
H 4 hc 1 hcc 2 dihh
cc 1.439000
ccc 90.000
ccc 90.000
dihc 0.000
hc 1.073000
hcc 135.000
dihh 180.000
$end
$rem
JOBTYPE = sp
METHOD = BHHLYP
BASIS = CC-PVTZ
PURECART = 2222
SCF_CONVERGENCE = 9
THRESH = 12
MAX_SCF_CYCLES = 500
MAX_CIS_CYCLES = 500
N_FROZEN_CORE = 0
SPIN_FLIP = TRUE
UNRESTRICTED = TRUE
CIS_N_ROOTS = 20
CIS_SINGLETS = TRUE
RPA = FALSE
$end
--------------------------------------------------------------
----------------------------------------------------------------
Standard Nuclear Orientation (Angstroms)
I Atom X Y Z
----------------------------------------------------------------
1 C 1.0175266581 -0.0000000000 -0.0000000000
2 C -0.0000000000 1.0175266581 0.0000000000
3 C -1.0175266581 0.0000000000 0.0000000000
4 C -0.0000000000 -1.0175266581 -0.0000000000
5 H 2.0905266581 0.0000000000 -0.0000000000
6 H -0.0000000000 2.0905266581 -0.0000000000
7 H -2.0905266581 -0.0000000000 0.0000000000
8 H 0.0000000000 -2.0905266581 -0.0000000000
----------------------------------------------------------------
Molecular Point Group D4h NOp = 16
Largest Abelian Subgroup D2h NOp = 8
Nuclear Repulsion Energy = 99.49319151 hartrees
There are 15 alpha and 13 beta electrons
Q-Chem warning in module forms1/BasisType.C, line 1983:
You are not using the predefined 5D/6D in this basis set.
Requested basis set is cc-pVTZ
There are 64 shells and 200 basis functions
Total QAlloc Memory Limit 5000 MB
Mega-Array Size 188 MB
MEM_STATIC part 192 MB
Distance Matrix (Angstroms)
C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6)
C ( 2) 1.439000
C ( 3) 2.035053 1.439000
C ( 4) 1.439000 2.035053 1.439000
H ( 5) 1.073000 2.325008 3.108053 2.325008
H ( 6) 2.325008 1.073000 2.325008 3.108053 2.956451
H ( 7) 3.108053 2.325008 1.073000 2.325008 4.181053 2.956451
H ( 8) 2.325008 3.108053 2.325008 1.073000 2.956451 4.181053
H ( 7)
H ( 8) 2.956451
A cutoff of 1.0D-12 yielded 2054 shell pairs
There are 20304 function pairs
Smallest overlap matrix eigenvalue = 3.56E-05
Scale SEOQF with 1.000000e-01/1.000000e-01/1.000000e+00
Standard Electronic Orientation quadrupole field applied
Nucleus-field energy = 0.0000000023 hartrees
Guess from superposition of atomic densities
Warning: Energy on first SCF cycle will be non-variational
SAD guess density has 10.376820 electrons
-----------------------------------------------------------------------
General SCF calculation program by
Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White,
David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small,
Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky,
Bang C. Huynh
-----------------------------------------------------------------------
Exchange: 0.5000 Hartree-Fock + 0.5000 B88
Correlation: 1.0000 LYP
Using SG-1 standard quadrature grid
A unrestricted SCF calculation will be
performed using DIIS
SCF converges when DIIS error is below 1.0e-09
---------------------------------------
Cycle Energy DIIS error
---------------------------------------
1 -38.7880955606 3.12e-02
2 20.6281555991 7.24e-01
3 20.4553707014 7.22e-01
4 20.9878428394 7.22e-01
5 20.5630970641 7.22e-01
6 20.2129505219 7.21e-01
7 20.2092328899 7.21e-01
8 20.2998426399 7.21e-01
9 19.9678000919 7.18e-01
10 22.3640366695 7.20e-01
11 22.4417093225 7.20e-01
12 22.6039841244 7.22e-01
13 23.2610121918 7.19e-01
14 26.5043699236 7.17e-01
15 26.6479816183 7.16e-01
16 26.1365302512 7.17e-01
17 -66.7900704222 9.77e-02
18 -140.4741640495 3.78e-02
19 1411.2615882192 3.76e+00
20 170.7064124980 1.33e+00
21 191.3919401490 1.09e+00
22 48.1941437980 1.35e+00
23 -72.0350615206 2.18e+00
24 -242.7681492714 1.80e+00
25 -129.4554959269 4.25e-02
26 -154.1433941012 4.54e-03
27 -154.2851834697 4.04e-03
28 -154.6239854128 1.51e-04
29 -154.6245864191 3.25e-05
30 -154.6246260411 1.05e-05
31 -154.6246315601 2.79e-06
32 -154.6246320552 6.26e-07
33 -154.6246320646 9.54e-08
34 -154.6246320632 1.04e-08
35 -154.6246320632 1.59e-09
36 -154.6246320633 2.13e-10 Convergence criterion met
---------------------------------------
SCF time: CPU 65.85s wall 66.00s
<S^2> = 2.008091547
SCF energy in the final basis set = -154.6246320633
Total energy in the final basis set = -154.6246320633
Spin-flip DFT calculation will be performed
CIS energy converged when residual is below 10e- 6
---------------------------------------------------
Iter Rts Conv Rts Left Ttl Dev Max Dev
---------------------------------------------------
1 0 20 0.014025 0.001129
2 0 20 0.003195 0.000665
3 0 20 0.000650 0.000108
4 3 17 0.000111 0.000014
5 9 11 0.000024 0.000003
6 20 0 0.000006 0.000001 Roots Converged
---------------------------------------------------
---------------------------------------------------
SF-DFT Excitation Energies
(The first "excited" state might be the ground state)
---------------------------------------------------
Excited state 1: excitation energy (eV) = 0.5005
Total energy for state 1: -154.60624066 au
<S**2> : 0.0426
S( 1) --> S( 1) amplitude = 0.6973 alpha
S( 2) --> S( 2) amplitude = 0.6973 alpha
Excited state 2: excitation energy (eV) = 0.5489
Total energy for state 2: -154.60445978 au
<S**2> : 2.0187
S( 1) --> S( 1) amplitude = -0.7031 alpha
S( 2) --> S( 2) amplitude = 0.7031 alpha
Excited state 3: excitation energy (eV) = 1.7830
Total energy for state 3: -154.55910691 au
<S**2> : 0.0160
S( 1) --> S( 2) amplitude = 0.7055 alpha
S( 2) --> S( 1) amplitude = -0.7055 alpha
Excited state 4: excitation energy (eV) = 1.9657
Total energy for state 4: -154.55239516 au
<S**2> : 0.0135
S( 1) --> S( 2) amplitude = 0.7060 alpha
S( 2) --> S( 1) amplitude = 0.7060 alpha
Excited state 5: excitation energy (eV) = 5.9988
Total energy for state 5: -154.40417984 au
<S**2> : 1.0091
D( 10) --> S( 1) amplitude = -0.6192
S( 1) --> V( 5) amplitude = 0.7666 alpha
Excited state 6: excitation energy (eV) = 5.9988
Total energy for state 6: -154.40417984 au
<S**2> : 1.0091
D( 10) --> S( 2) amplitude = -0.6192
S( 2) --> V( 5) amplitude = 0.7666 alpha
Excited state 7: excitation energy (eV) = 6.1666
Total energy for state 7: -154.39801247 au
<S**2> : 1.0154
S( 2) --> V( 1) amplitude = 0.9513 alpha
S( 2) --> V( 4) amplitude = 0.2704 alpha
Excited state 8: excitation energy (eV) = 6.1666
Total energy for state 8: -154.39801247 au
<S**2> : 1.0154
S( 1) --> V( 1) amplitude = 0.9513 alpha
S( 1) --> V( 4) amplitude = -0.2704 alpha
Excited state 9: excitation energy (eV) = 6.4032
Total energy for state 9: -154.38931961 au
<S**2> : 1.0183
D( 12) --> S( 1) amplitude = 0.6936
D( 13) --> S( 2) amplitude = -0.6936
Excited state 10: excitation energy (eV) = 6.4399
Total energy for state 10: -154.38796833 au
<S**2> : 1.0189
S( 1) --> V( 2) amplitude = 0.6895 alpha
S( 2) --> V( 3) amplitude = 0.6895 alpha
Excited state 11: excitation energy (eV) = 6.4532
Total energy for state 11: -154.38748188 au
<S**2> : 1.0179
D( 12) --> S( 1) amplitude = 0.2960
D( 13) --> S( 2) amplitude = 0.2960
S( 1) --> V( 2) amplitude = 0.6294 alpha
S( 2) --> V( 3) amplitude = -0.6294 alpha
Excited state 12: excitation energy (eV) = 6.5083
Total energy for state 12: -154.38545487 au
<S**2> : 1.0216
D( 12) --> S( 1) amplitude = 0.6339
D( 13) --> S( 2) amplitude = 0.6339
S( 1) --> V( 2) amplitude = -0.2978 alpha
S( 2) --> V( 3) amplitude = 0.2978 alpha
Excited state 13: excitation energy (eV) = 6.7275
Total energy for state 13: -154.37739946 au
<S**2> : 1.0152
D( 12) --> S( 2) amplitude = -0.2398
D( 13) --> S( 1) amplitude = -0.2398
S( 1) --> V( 3) amplitude = 0.6378 alpha
S( 1) --> V( 7) amplitude = -0.1622 alpha
S( 2) --> V( 2) amplitude = -0.6378 alpha
S( 2) --> V( 6) amplitude = -0.1622 alpha
Excited state 14: excitation energy (eV) = 6.7511
Total energy for state 14: -154.37653496 au
<S**2> : 1.0095
S( 1) --> V( 3) amplitude = 0.6832 alpha
S( 1) --> V( 7) amplitude = -0.1725 alpha
S( 2) --> V( 2) amplitude = 0.6832 alpha
S( 2) --> V( 6) amplitude = 0.1725 alpha
Excited state 15: excitation energy (eV) = 6.9529
Total energy for state 15: -154.36911675 au
<S**2> : 1.0124
D( 12) --> S( 2) amplitude = 0.7000
D( 13) --> S( 1) amplitude = -0.7000
Excited state 16: excitation energy (eV) = 7.0157
Total energy for state 16: -154.36681129 au
<S**2> : 1.0286
D( 12) --> S( 2) amplitude = 0.6500
D( 13) --> S( 1) amplitude = 0.6500
S( 1) --> V( 3) amplitude = 0.2482 alpha
S( 2) --> V( 2) amplitude = -0.2482 alpha
Excited state 17: excitation energy (eV) = 7.1904
Total energy for state 17: -154.36039075 au
<S**2> : 1.0137
D( 11) --> S( 2) amplitude = 0.2968
S( 1) --> V( 1) amplitude = 0.2645 alpha
S( 1) --> V( 4) amplitude = 0.9082 alpha
Excited state 18: excitation energy (eV) = 7.1904
Total energy for state 18: -154.36039075 au
<S**2> : 1.0137
D( 11) --> S( 1) amplitude = 0.2968
S( 2) --> V( 1) amplitude = -0.2645 alpha
S( 2) --> V( 4) amplitude = 0.9082 alpha
Excited state 19: excitation energy (eV) = 7.3215
Total energy for state 19: -154.35557174 au
<S**2> : 1.0258
D( 11) --> S( 2) amplitude = 0.9385
S( 1) --> V( 4) amplitude = -0.2846 alpha
Excited state 20: excitation energy (eV) = 7.3215
Total energy for state 20: -154.35557174 au
<S**2> : 1.0258
D( 11) --> S( 1) amplitude = 0.9385
S( 2) --> V( 4) amplitude = -0.2846 alpha
---------------------------------------------------
SETman timing summary (seconds)
CPU time 75.93s
System time 0.00s
Wall time 78.19s
--------------------------------------------------------------
Orbital Energies (a.u.) and Symmetries
--------------------------------------------------------------
Alpha MOs, Unrestricted
-- Occupied --
-10.602 -10.601 -10.601 -10.601 -1.009 -0.750 -0.750 -0.602
1 A1g 1 Eu 1 Eu 1 B1g 2 A1g 2 Eu 2 Eu 2 B1g
-0.601 -0.464 -0.464 -0.430 -0.430 -0.232 -0.232
3 A1g 1 A2u 1 B2g 3 Eu 3 Eu 1 Eg 1 Eg
-- Virtual --
0.086 0.095 0.108 0.108 0.119 0.212 0.213 0.213
1 B2u 4 A1g 4 Eu 4 Eu 3 B1g 5 A1g 5 Eu 5 Eu
0.279 0.293 0.326 0.368 0.368 0.373 0.373 0.385
2 B2g 2 A2u 1 A2g 2 Eg 2 Eg 6 Eu 6 Eu 4 B1g
0.405 0.456 0.489 0.490 0.490 0.521 0.526 0.526
6 A1g 2 B2u 7 A1g 7 Eu 7 Eu 5 B1g 8 Eu 8 Eu
0.583 0.608 0.650 0.739 0.739 0.770 0.770 0.815
2 A2g 3 A2u 1 B1u 9 Eu 9 Eu 3 Eg 3 Eg 6 B1g
0.903 0.953 0.962 0.973 1.039 1.039 1.046 1.062
7 B1g 8 A1g 9 A1g 3 B2g 10 Eu 10 Eu 3 B2u 4 Eg
1.062 1.068 1.132 1.132 1.211 1.211 1.212 1.231
4 Eg 4 A2u 11 Eu 11 Eu 12 Eu 12 Eu 4 B2g 3 A2g
1.318 1.345 1.348 1.378 1.378 1.379 1.379 1.470
1 A1u 10 A1g 8 B1g 5 Eg 5 Eg 13 Eu 13 Eu 9 B1g
1.492 1.647 1.653 1.662 1.673 1.738 1.738 1.880
4 B2u 11 A1g 10 B1g 4 A2g 5 A2u 14 Eu 14 Eu 6 Eg
1.880 1.923 2.045 2.216 2.216 2.456 2.460 2.461
6 Eg 12 A1g 5 B2g 15 Eu 15 Eu 11 B1g 2 B1u 6 A2u
2.466 2.475 2.475 2.486 2.554 2.583 2.660 2.660
13 A1g 16 Eu 16 Eu 5 B2u 7 A2u 6 B2g 17 Eu 17 Eu
2.724 2.724 2.837 2.837 2.852 2.893 2.968 2.970
7 Eg 7 Eg 18 Eu 18 Eu 12 B1g 7 B2g 5 A2g 14 A1g
2.987 2.987 3.025 3.085 3.085 3.107 3.169 3.175
19 Eu 19 Eu 15 A1g 8 Eg 8 Eg 8 A2u 3 B1u 9 Eg
3.175 3.203 3.231 3.231 3.240 3.244 3.274 3.274
9 Eg 6 B2u 20 Eu 20 Eu 2 A1u 13 B1g 10 Eg 10 Eg
3.345 3.399 3.409 3.472 3.472 3.597 3.597 3.603
16 A1g 6 A2g 14 B1g 21 Eu 21 Eu 22 Eu 22 Eu 8 B2g
3.611 3.643 3.662 3.662 3.666 3.687 3.687 3.700
3 A1u 9 A2u 11 Eg 11 Eg 17 A1g 23 Eu 23 Eu 7 B2u
3.716 3.862 3.862 3.865 3.914 3.959 3.971 3.971
15 B1g 24 Eu 24 Eu 4 B1u 7 A2g 10 A2u 12 Eg 12 Eg
4.013 4.013 4.064 4.083 4.115 4.130 4.130 4.270
25 Eu 25 Eu 8 B2u 9 B2g 16 B1g 13 Eg 13 Eg 18 A1g
4.343 4.416 4.449 4.449 4.461 4.461 4.539 4.564
9 B2u 17 B1g 26 Eu 26 Eu 14 Eg 14 Eg 19 A1g 8 A2g
4.748 4.764 4.764 4.796 4.911 4.913 4.961 4.961
4 A1u 27 Eu 27 Eu 11 A2u 10 B2g 20 A1g 28 Eu 28 Eu
5.055 5.059 5.155 5.207 5.207 5.247 5.247 5.274
21 A1g 18 B1g 19 B1g 15 Eg 15 Eg 29 Eu 29 Eu 10 B2u
5.301 5.363 5.814 5.814 5.845 5.853 6.338 6.439
9 A2g 11 B2g 30 Eu 30 Eu 11 B2u 20 B1g 22 A1g 10 A2g
6.454 6.454 7.034 7.034 7.712 7.935 8.109 8.109
31 Eu 31 Eu 32 Eu 32 Eu 23 A1g 21 B1g 33 Eu 33 Eu
8.388 8.388 8.606 9.586 9.636 11.642 17.156 17.156
34 Eu 34 Eu 22 B1g 23 B1g 11 A2g 24 A1g 35 Eu 35 Eu
30.126
24 B1g
Beta MOs, Unrestricted
-- Occupied --
-10.593 -10.593 -10.593 -10.592 -0.980 -0.717 -0.717 -0.593
1 A1g 1 Eu 1 Eu 1 B1g 2 A1g 2 Eu 2 Eu 3 A1g
-0.584 -0.452 -0.422 -0.422 -0.358
2 B1g 1 B2g 3 Eu 3 Eu 1 A2u
-- Virtual --
-0.019 -0.019 0.096 0.112 0.112 0.122 0.175 0.217
1 Eg 1 Eg 4 A1g 4 Eu 4 Eu 3 B1g 1 B2u 5 Eu
0.217 0.219 0.280 0.311 0.329 0.390 0.390 0.400
5 Eu 5 A1g 2 B2g 2 A2u 1 A2g 6 Eu 6 Eu 2 Eg
0.400 0.404 0.404 0.494 0.496 0.498 0.498 0.527
2 Eg 6 A1g 4 B1g 7 A1g 2 B2u 7 Eu 7 Eu 5 B1g
0.531 0.531 0.588 0.630 0.690 0.741 0.741 0.788
8 Eu 8 Eu 2 A2g 3 A2u 1 B1u 9 Eu 9 Eu 3 Eg
0.788 0.832 0.910 0.956 0.974 0.976 1.045 1.045
3 Eg 6 B1g 7 B1g 8 A1g 3 B2g 9 A1g 10 Eu 10 Eu
1.054 1.078 1.085 1.085 1.134 1.134 1.214 1.224
3 B2u 4 A2u 4 Eg 4 Eg 11 Eu 11 Eu 4 B2g 12 Eu
1.224 1.232 1.337 1.353 1.354 1.383 1.383 1.396
12 Eu 3 A2g 1 A1u 10 A1g 8 B1g 13 Eu 13 Eu 5 Eg
1.396 1.481 1.516 1.651 1.658 1.664 1.701 1.748
5 Eg 9 B1g 4 B2u 11 A1g 10 B1g 4 A2g 5 A2u 14 Eu
1.748 1.911 1.911 1.928 2.063 2.222 2.222 2.465
14 Eu 6 Eg 6 Eg 12 A1g 5 B2g 15 Eu 15 Eu 11 B1g
2.474 2.484 2.487 2.489 2.489 2.518 2.569 2.592
13 A1g 2 B1u 6 A2u 16 Eu 16 Eu 5 B2u 7 A2u 6 B2g
2.667 2.667 2.747 2.747 2.849 2.849 2.869 2.894
17 Eu 17 Eu 7 Eg 7 Eg 18 Eu 18 Eu 12 B1g 7 B2g
2.971 2.994 3.002 3.002 3.041 3.105 3.105 3.129
5 A2g 14 A1g 19 Eu 19 Eu 15 A1g 8 Eg 8 Eg 8 A2u
3.185 3.195 3.195 3.224 3.249 3.251 3.251 3.270
3 B1u 9 Eg 9 Eg 6 B2u 13 B1g 20 Eu 20 Eu 2 A1u
3.291 3.291 3.348 3.418 3.425 3.478 3.478 3.606
10 Eg 10 Eg 16 A1g 14 B1g 6 A2g 21 Eu 21 Eu 22 Eu
3.606 3.606 3.615 3.669 3.669 3.681 3.681 3.691
22 Eu 8 B2g 3 A1u 9 A2u 17 A1g 11 Eg 11 Eg 23 Eu
3.691 3.714 3.732 3.864 3.864 3.878 3.914 3.960
23 Eu 7 B2u 15 B1g 24 Eu 24 Eu 4 B1u 7 A2g 10 A2u
3.986 3.986 4.020 4.020 4.080 4.082 4.117 4.140
12 Eg 12 Eg 25 Eu 25 Eu 8 B2u 9 B2g 16 B1g 13 Eg
4.140 4.275 4.361 4.418 4.448 4.448 4.479 4.479
13 Eg 18 A1g 9 B2u 17 B1g 26 Eu 26 Eu 14 Eg 14 Eg
4.542 4.564 4.769 4.772 4.772 4.808 4.917 4.921
19 A1g 8 A2g 4 A1u 27 Eu 27 Eu 11 A2u 20 A1g 10 B2g
4.960 4.960 5.056 5.076 5.166 5.218 5.218 5.250
28 Eu 28 Eu 21 A1g 18 B1g 19 B1g 15 Eg 15 Eg 29 Eu
5.250 5.289 5.305 5.364 5.817 5.817 5.855 5.858
29 Eu 10 B2u 9 A2g 11 B2g 30 Eu 30 Eu 20 B1g 11 B2u
6.341 6.440 6.461 6.461 7.037 7.037 7.722 7.940
22 A1g 10 A2g 31 Eu 31 Eu 32 Eu 32 Eu 23 A1g 21 B1g
8.113 8.113 8.399 8.399 8.617 9.590 9.640 11.646
33 Eu 33 Eu 34 Eu 34 Eu 22 B1g 23 B1g 11 A2g 24 A1g
17.161 17.161 30.132
35 Eu 35 Eu 24 B1g
--------------------------------------------------------------
Ground-State Mulliken Net Atomic Charges
Atom Charge (a.u.) Spin (a.u.)
--------------------------------------------------------
1 C -0.176881 0.513412
2 C -0.176881 0.513412
3 C -0.176881 0.513412
4 C -0.176881 0.513412
5 H 0.176881 -0.013412
6 H 0.176881 -0.013412
7 H 0.176881 -0.013412
8 H 0.176881 -0.013412
--------------------------------------------------------
Sum of atomic charges = 0.000000
Sum of spin charges = 2.000000
-----------------------------------------------------------------
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 -21.5555 XY 0.0000 YY -21.5555
XZ -0.0000 YZ -0.0000 ZZ -27.0089
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 -107.8160 XXXY 0.0000 XXYY -45.0094
XYYY 0.0000 YYYY -107.8160 XXXZ -0.0000
XXYZ -0.0000 XYYZ 0.0000 YYYZ -0.0000
XXZZ -29.5380 XYZZ 0.0000 YYZZ -29.5380
XZZZ -0.0000 YZZZ -0.0000 ZZZZ -32.3823
-----------------------------------------------------------------
Archival summary:
1\1\lcpq-curie.ups-tlse.fr\SP\ProcedureUnspecified\BasisUnspecified\44(3)\emonino\WedJan610:12:522021WedJan610:12:522021\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\C\H,1,1.073\C,1,1.439,2,135\H,3,1.073,1,135,2,-0,0\C,3,1.439,1,90,2,-180,0\H,5,1.073,3,135,1,180,0\C,5,1.439,3,90,1,-0,0\H,7,1.073,5,135,3,180,0\\\@
Total job time: 145.11s(wall), 142.16s(cpu)
Wed Jan 6 10:12:52 2021
*************************************************************
* *
* Thank you very much for using Q-Chem. Have a nice day. *
* *
*************************************************************

780
output/cbutadiene/SF-TDDFT/cbutadiene_square_sf_blyp.log Normal file
View File

@ -0,0 +1,780 @@
Running Job 1 of 1 cbutadiene_square_sf_blyp.inp
qchem cbutadiene_square_sf_blyp.inp_38993.0 /mnt/beegfs/tmpdir/qchem38993/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s cbutadiene_square_sf_blyp.inp_38993.0 /mnt/beegfs/tmpdir/qchem38993/
Welcome to Q-Chem
A Quantum Leap Into The Future Of Chemistry
Q-Chem 5.2, Q-Chem, Inc., Pleasanton, CA (2019)
Yihan Shao, Zhengting Gan, E. Epifanovsky, A. T. B. Gilbert, M. Wormit,
J. Kussmann, A. W. Lange, A. Behn, Jia Deng, Xintian Feng, D. Ghosh,
M. Goldey, P. R. Horn, L. D. Jacobson, I. Kaliman, T. Kus, A. Landau,
Jie Liu, E. I. Proynov, R. M. Richard, R. P. Steele, E. J. Sundstrom,
H. L. Woodcock III, P. M. Zimmerman, D. Zuev, B. Albrecht, E. Alguire,
S. A. Baeppler, D. Barton, Z. Benda, Y. A. Bernard, E. J. Berquist,
K. B. Bravaya, H. Burton, D. Casanova, Chun-Min Chang, Yunqing Chen,
A. Chien, K. D. Closser, M. P. Coons, S. Coriani, S. Dasgupta,
A. L. Dempwolff, M. Diedenhofen, Hainam Do, R. G. Edgar, Po-Tung Fang,
S. Faraji, S. Fatehi, Qingguo Feng, K. D. Fenk, J. Fosso-Tande,
J. Gayvert, Qinghui Ge, A. Ghysels, G. Gidofalvi, J. Gomes,
J. Gonthier, A. Gunina, D. Hait, M. W. D. Hanson-Heine,
P. H. P. Harbach, A. W. Hauser, M. F. Herbst, J. E. Herr,
E. G. Hohenstein, Z. C. Holden, Kerwin Hui, B. C. Huynh, T.-C. Jagau,
Hyunjun Ji, B. Kaduk, K. Khistyaev, Jaehoon Kim, P. Klunzinger, K. Koh,
D. Kosenkov, L. Koulias, T. Kowalczyk, C. M. Krauter, A. Kunitsa,
Ka Un Lao, A. Laurent, K. V. Lawler, Joonho Lee, D. Lefrancois,
S. Lehtola, D. S. Levine, Yi-Pei Li, You-Sheng Lin, Fenglai Liu,
E. Livshits, A. Luenser, P. Manohar, E. Mansoor, S. F. Manzer,
Shan-Ping Mao, Yuezhi Mao, N. Mardirossian, A. V. Marenich,
T. Markovich, L. A. Martinez-Martinez, S. A. Maurer, N. J. Mayhall,
S. C. McKenzie, J.-M. Mewes, P. Morgante, A. F. Morrison,
J. W. Mullinax, K. Nanda, T. S. Nguyen-Beck, R. Olivares-Amaya,
J. A. Parkhill, Zheng Pei, T. M. Perrine, F. Plasser, P. Pokhilko,
S. Prager, A. Prociuk, E. Ramos, D. R. Rehn, F. Rob, M. Scheurer,
M. Schneider, N. Sergueev, S. M. Sharada, S. Sharma, D. W. Small,
T. Stauch, T. Stein, Yu-Chuan Su, A. J. W. Thom, A. Tkatchenko,
T. Tsuchimochi, N. M. Tubman, L. Vogt, M. L. Vidal, O. Vydrov,
M. A. Watson, J. Wenzel, M. de Wergifosse, T. A. Wesolowski, A. White,
J. Witte, A. Yamada, Jun Yang, K. Yao, S. Yeganeh, S. R. Yost,
Zhi-Qiang You, A. Zech, Igor Ying Zhang, Xing Zhang, Yan Zhao,
Ying Zhu, B. R. Brooks, G. K. L. Chan, C. J. Cramer, M. S. Gordon,
W. J. Hehre, A. Klamt, M. W. Schmidt, C. D. Sherrill, D. G. Truhlar,
A. Aspuru-Guzik, R. Baer, A. T. Bell, N. A. Besley, Jeng-Da Chai,
A. E. DePrince, III, R. A. DiStasio Jr., A. Dreuw, B. D. Dunietz,
T. R. Furlani, Chao-Ping Hsu, Yousung Jung, Jing Kong, D. S. Lambrecht,
WanZhen 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, B. Austin, J. Baker, G. J. O. Beran, K. Brandhorst,
S. T. Brown, E. F. C. Byrd, A. K. Chakraborty, C.-L. Cheng,
Siu Hung Chien, D. M. Chipman, D. L. Crittenden, H. Dachsel,
R. J. Doerksen, A. D. Dutoi, L. Fusti-Molnar, W. A. Goddard III,
A. Golubeva-Zadorozhnaya, S. R. Gwaltney, G. Hawkins, A. Heyden,
S. Hirata, G. Kedziora, F. J. Keil, C. Kelley, Jihan Kim, R. A. King,
R. Z. Khaliullin, P. P. Korambath, W. Kurlancheek, A. M. Lee, M. S. Lee,
S. V. Levchenko, Ching Yeh Lin, D. Liotard, R. C. Lochan, I. Lotan,
P. E. Maslen, N. Nair, D. P. O'Neill, D. Neuhauser, E. Neuscamman,
C. M. Oana, R. Olson, B. Peters, R. Peverati, P. A. Pieniazek,
Y. M. Rhee, J. Ritchie, M. A. Rohrdanz, E. Rosta, N. J. Russ,
H. F. Schaefer III, N. E. Schultz, N. Shenvi, A. C. Simmonett, A. Sodt,
D. Stuck, K. S. Thanthiriwatte, V. Vanovschi, Tao Wang, A. Warshel,
C. F. Williams, Q. Wu, X. Xu, W. Zhang
Please cite Q-Chem as follows:
Y. Shao et al., Mol. Phys. 113, 184-215 (2015)
DOI: 10.1080/00268976.2014.952696
Q-Chem 5.2.1 for Intel X86 EM64T Linux
Parts of Q-Chem use Armadillo 8.300.2 (Tropical Shenanigans).
http://arma.sourceforge.net/
Q-Chem begins on Wed Dec 9 13:57:29 2020
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem38993//
Jul1719 |scratch|qcdevops|jenkins|workspace|build_RNUM 6358
Processing $rem in /share/apps/common/q-chem/5.2.1/config/preferences:
MEM_TOTAL 5000
NAlpha2: 30
NElect 28
Mult 3
Checking the input file for inconsistencies... ...done.
--------------------------------------------------------------
User input:
--------------------------------------------------------------
$comment
SF-TDDFT
$end
$molecule
0 3
C
C 1 cc
C 2 cc 1 ccc
C 3 cc 2 ccc 1 dihc
H 1 hc 2 hcc 3 dihh
H 2 hc 3 hcc 4 dihh
H 3 hc 4 hcc 1 dihh
H 4 hc 1 hcc 2 dihh
cc 1.439000
ccc 90.000
ccc 90.000
dihc 0.000
hc 1.073000
hcc 135.000
dihh 180.000
$end
$rem
JOBTYPE = sp
METHOD = BLYP
BASIS = CC-PVTZ
PURECART = 2222
SCF_CONVERGENCE = 9
THRESH = 12
MAX_SCF_CYCLES = 500
MAX_CIS_CYCLES = 500
SPIN_FLIP = TRUE
UNRESTRICTED = TRUE
CIS_N_ROOTS = 20
CIS_SINGLETS = TRUE
RPA = FALSE
$end
--------------------------------------------------------------
----------------------------------------------------------------
Standard Nuclear Orientation (Angstroms)
I Atom X Y Z
----------------------------------------------------------------
1 C 1.0175266581 -0.0000000000 -0.0000000000
2 C -0.0000000000 1.0175266581 0.0000000000
3 C -1.0175266581 0.0000000000 0.0000000000
4 C -0.0000000000 -1.0175266581 -0.0000000000
5 H 2.0905266581 0.0000000000 -0.0000000000
6 H -0.0000000000 2.0905266581 -0.0000000000
7 H -2.0905266581 -0.0000000000 0.0000000000
8 H 0.0000000000 -2.0905266581 -0.0000000000
----------------------------------------------------------------
Molecular Point Group D4h NOp = 16
Largest Abelian Subgroup D2h NOp = 8
Nuclear Repulsion Energy = 99.49319151 hartrees
There are 15 alpha and 13 beta electrons
Q-Chem warning in module forms1/BasisType.C, line 1983:
You are not using the predefined 5D/6D in this basis set.
Requested basis set is cc-pVTZ
There are 64 shells and 200 basis functions
Total QAlloc Memory Limit 5000 MB
Mega-Array Size 188 MB
MEM_STATIC part 192 MB
Distance Matrix (Angstroms)
C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6)
C ( 2) 1.439000
C ( 3) 2.035053 1.439000
C ( 4) 1.439000 2.035053 1.439000
H ( 5) 1.073000 2.325008 3.108053 2.325008
H ( 6) 2.325008 1.073000 2.325008 3.108053 2.956451
H ( 7) 3.108053 2.325008 1.073000 2.325008 4.181053 2.956451
H ( 8) 2.325008 3.108053 2.325008 1.073000 2.956451 4.181053
H ( 7)
H ( 8) 2.956451
A cutoff of 1.0D-12 yielded 2054 shell pairs
There are 20304 function pairs
Smallest overlap matrix eigenvalue = 3.56E-05
Scale SEOQF with 1.000000e-01/1.000000e-01/1.000000e+00
Standard Electronic Orientation quadrupole field applied
Nucleus-field energy = 0.0000000023 hartrees
Guess from superposition of atomic densities
Warning: Energy on first SCF cycle will be non-variational
SAD guess density has 10.376820 electrons
-----------------------------------------------------------------------
General SCF calculation program by
Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White,
David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small,
Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky,
Bang C. Huynh
-----------------------------------------------------------------------
Exchange: B88 Correlation: LYP
Using SG-1 standard quadrature grid
A unrestricted SCF calculation will be
performed using DIIS
SCF converges when DIIS error is below 1.0e-09
---------------------------------------
Cycle Energy DIIS error
---------------------------------------
1 -40.5952676331 2.26e-02
2 -297.5404503720 1.00e+00
3 -296.3240653362 9.97e-01
4 -296.3025176991 9.96e-01
5 -300.2022635452 1.04e+00
6 -300.0426681239 1.04e+00
7 -298.1992976396 1.02e+00
8 -296.8263386129 9.86e-01
9 -277.2383145531 9.87e-01
10 1261.6042838779 2.85e+00
11 1028.2685170690 2.74e+00
12 1024.4336763198 2.74e+00
13 835.9676655741 2.57e+00
14 738.2125350349 2.43e+00
15 765.3951181923 2.45e+00
16 790.5581335836 2.42e+00
17 -5459.5620841969 3.95e+00
18 -5712.0298456506 3.81e+00
19 -6308.8958407311 3.62e+00
20 -4724.5540905170 4.47e+00
21 -1449.9348374852 3.55e+00
22 -60993.1962525661 9.53e+01
23 388.9914728853 1.36e+00
24 -313119.8254966681 4.95e+02
25 2755.2165692548 3.72e+01
26 35.5085349588 1.81e-01
27 -124.8273851060 4.32e-01
28 -162.7949171417 2.94e-01
29 -134.2615511881 5.69e-01
30 -8865.1262723654 3.72e+01
31 -6911.0992065529 3.04e+01
32 689.4193388514 2.13e+00
33 673.3599635040 2.06e+00
34 4292.4011548647 3.08e+01
35 -11047.1281380209 4.29e+01
36 1360.8761584636 7.17e+00
37 963.2507770135 5.94e+00
38 420.9966903626 3.22e+00
39 -10818.3363762254 4.70e+01
40 -9121.1549184440 3.91e+01
41 -7835.9402760099 3.23e+01
42 278.7349021251 1.76e+00
43 270.2399205329 1.51e+00
44 -126.0274529384 4.40e-01
45 151.5527451176 6.01e-01
46 7709.7624416896 1.74e+01
47 -2192.3790064418 5.33e+00
48 -1794.2543318966 4.25e+00
49 -1733.8902413557 2.36e+01
50 -3080.7579860485 5.08e+00
51 -4276.2673829989 6.13e+00
52 -6219.5929593209 8.29e+00
53 -4953.2809376511 8.27e+00
54 -935.8644768569 1.22e+00
55 213.8660576896 7.27e-01
56 1869.6868691194 9.50e+00
57 72265.2537863911 1.90e+02
58 495785.9749749738 1.45e+03
59-1617236.2415825489 1.57e+03
60 897457.6144438649 2.05e+03
61 -461.9009280009 1.09e+00
62 11114.4260449546 2.72e+01
63 6291.9597121143 1.15e+01
64 14.6940293492 2.92e-01
65 27.7198011260 3.13e-01
66 34.1949966956 3.31e-01
67 34.0815882460 3.16e-01
68 7.8879587699 2.67e-01
69 -793.8220047089 1.59e+00
70 -328.3690225124 3.93e-01
71 4370.8027421962 1.36e+01
72 1852.8925992033 8.98e+00
73 1650.2216899192 9.59e+00
74 -1728.8193113076 6.62e+00
75 -1532.5534706116 6.41e+00
76 -77.1962185615 4.27e+00
77 -201.6607962941 4.24e+00
78 -625.2458243140 3.43e+00
79 -305585.1545618853 1.09e+03
80 6942.0040706332 2.81e+01
81 3801.6901670415 1.32e+01
82 4479.0247373645 1.78e+01
83 -1064.9047975264 2.42e+00
84 -782.8530243824 1.29e+00
85 -791.0913137763 9.97e-01
86 75.9205809335 4.72e+00
87 -645.1848495872 1.36e+00
88 2289.6249210673 5.13e+00
89 2379.0292159202 6.21e+00
90 3187.9539843667 8.47e+00
91 -678902.6077171477 9.84e+02
92 -683845.8339951647 1.07e+03
93 -902309.8591171505 1.44e+03
94 -823688.6445223760 1.26e+03
95 -882667.9224225599 1.13e+03
96 -594013.5087530450 5.45e+02
97 -581182.4325349755 5.89e+02
98 -613185.7306897193 8.62e+02
99 -547638.1745889037 8.95e+02
100 648576.9417677107 1.60e+03
101 -147692.1471700662 6.28e+02
102 -17061.4194809938 6.98e+01
103 -490.8308256445 2.38e+01
104 68.7977012963 1.30e+00
105 -3054.4903218047 1.67e+00
106 -376.8300244192 2.86e-01
107 -220.0564476707 1.98e-01
108 -872.9287891551 9.70e-01
109 73464.5994504020 8.54e+01
110 105468.0009802246 1.19e+02
111 193412.2534958880 2.47e+02
112 138442.3156255529 1.77e+02
113 166762.3279779051 2.02e+02
114 29185.4904108103 3.22e+01
115 16422.7594226175 1.96e+01
116 15640.3413632143 1.84e+01
117 10158.7682980814 9.69e+00
118 24853.4659597057 2.64e+01
119 44942.7709010938 4.39e+01
120 -447.1551949805 3.75e-01
121 -79.0326707220 6.37e-02
122 -353.0466875274 2.05e+00
123 123.0536733454 1.35e+00
124 110.6229090164 1.36e+00
125 -22.7199324057 1.24e+00
126 -108.5676388251 1.15e+00
127 5032.7144587218 1.04e+01
128 365.2389807544 1.12e+00
129 -653.0474591028 1.91e+00
130 188.0146443732 1.06e+00
131 295454.5986719921 8.78e+02
132 -174.4922677797 1.15e-01
133 -154935.8917473819 8.78e+02
134 -155.7566047027 1.71e-01
135 -257.8550977726 4.79e-01
136 -3172.2723741484 7.64e+00
137 -164.5932997346 1.82e-01
138 74019.9103627884 1.92e+02
139 -970.7245423970 4.66e+00
140 151.5370178644 2.28e+00
141 -1956.5335814701 4.88e+00
142 176228.1289253406 6.68e+02
143 -1079.2402315079 2.84e+01
144 -1669.5336178173 2.35e+01
145 -2507.6820627116 9.52e+00
146 -151.9848384995 2.17e+00
147 3522.0317645828 7.96e+00
148 3276.6778271180 4.20e+00
149 -140.4029509099 1.68e-01
150 -2101.6542836070 4.04e+00
151 -2300.2640047825 4.58e+00
152 -2938.6582209428 6.97e+00
153 -169.6290176044 2.41e-01
154 -104.3533714600 2.57e-01
155 -585.1786057348 7.41e-01
156 -66.1347218947 1.94e-01
157 184132.4277905463 3.54e+02
158 -107.0308599138 1.62e-01
159 -185.1783778169 1.20e-01
160 1639669.6114314790 2.92e+03
161 47.6809312287 4.56e-01
162 33936.4613224005 5.80e+01
163 9928.9487721578 1.81e+01
164 199.1836011442 5.61e-01
165 -177.7525817630 2.52e-01
166 2274.9643224046 1.02e+01
167 1233.4269657128 4.29e+00
168 34.6411432307 4.42e-01
169 10433.0490428664 4.44e+01
170 2061.8048704884 8.64e+00
171 1095.6641418042 9.07e+00
172 3215.6916682569 1.81e+01
173 4.6736700449 8.20e+00
174 -141.6422073085 6.21e-02
175 -1472.7466144918 8.55e+00
176 -9471.3637117049 6.89e+01
177 12316.6235152406 7.16e+01
178 -3130.4944496977 2.68e+01
179 12457.7001282455 9.42e+01
180 -1407.2509775347 4.30e+00
181 -1493.8802365318 2.74e+00
182 -1008.5763187187 1.71e+00
183 -965.8153583685 1.49e+00
184 -132.6374803496 1.03e-01
185 -147.4151367302 2.24e-02
186 58606.7388938696 4.34e+02
187 6162.8462084984 2.34e+01
188 3745.4373069708 1.20e+01
189 3012.9943878337 9.92e+00
190 2646.3369789093 8.76e+00
191 2734.4253111878 8.90e+00
192 2881.0440511456 9.48e+00
193 2829.0234743423 9.21e+00
194 1612.0155771123 5.49e+00
195 2170.8124073850 7.91e+00
196 2731.9465384173 1.01e+01
197 -45.1371436241 2.09e+00
198 395.7704812183 4.56e+00
199 -157.7905982191 5.40e-02
200 -640.9056123462 2.42e+00
201 -24.1968257638 2.91e-01
202 -64.0541211848 3.14e-01
203 -62.5667032687 3.29e-01
204 -276084.4062090113 2.76e+03
205 -13817.0760846707 3.43e+02
206 -142.2226080933 7.81e-02
207 -784.3673308513 1.34e+01
208 -758.0409836040 2.41e+00
209 -24153.7717411013 1.72e+03
210 -212.2548932396 6.94e-01
211 -77565.0762480652 2.36e+03
212 -540.5686947767 2.78e+00
213 -676.1471434562 3.36e+00
214 18527.0402029870 2.12e+01
215 -77.8740110284 1.83e-01
216 -289.4478149299 2.19e-01
217 273.8363720893 8.54e-01
218 239.4815395868 8.63e-01
219 -182.2497909628 2.24e-01
220 -119.2244047915 5.68e-02
221 -121.2841652745 7.66e-02
222 -731.8052644822 2.00e+00
223 -1586.4959894639 1.48e+00
224 -817.6373994506 1.10e+00
225 -2918.9349786265 2.33e+00
226 -87.5884922552 4.82e-01
227 -1660.3904999292 1.41e+00
228 -296.1296163270 5.08e-01
229 -122.5358894157 5.32e-01
230 309.6834505063 6.12e-01
231 197.7298222004 7.02e-01
232 -52.9622273274 6.18e-01
233 -158.2054582633 1.05e-01
234 -1404.0508783466 3.84e+00
235 -2271.7957811855 1.68e+00
236 -163.7727922890 1.03e-01
237 884.4559432176 1.20e+00
238 96.4103924585 4.10e-01
239 622.1985316633 1.13e+00
240 9975.0520057127 1.29e+01
241 1147.2746634477 1.71e+00
242 681.9661892380 1.14e+00
243 -94.4006378566 2.31e-01
244 -42.7525554534 1.99e-01
245 20136.2819256616 2.43e+01
246 666.8933798463 1.48e+00
247 445.7083178680 9.90e-01
248 -147.0306460635 6.79e-02
249 -353.6422629745 8.61e-01
250 -381.3574276833 6.41e-01
251 -23002.8061670279 2.58e+01
252 -145.4656745659 3.18e-02
253 -22332.0415211696 2.30e+01
254 -31117.0915887298 3.19e+01
255 -28418.6416722219 2.91e+01
256 -29276.5196157906 2.98e+01
257 -30602.4606414911 3.13e+01
258 -22611.3512861123 2.27e+01
259 -32302.5815270226 3.25e+01
260 -53025.3303714860 5.15e+01
261 -41063.2559386714 4.17e+01
262 -44085.7007376620 4.38e+01
263 -46662.5165332216 4.58e+01
264 -50521.1856932606 5.74e+01
265 -53058.4850161093 5.98e+01
266 -25838.4123642920 2.63e+01
267 -28678.4894441176 2.85e+01
268 223.1003312662 3.66e-01
269 -73.4050072838 6.23e-02
270 -62637.3357589495 2.28e+02
271 -270.3216963190 1.61e+00
272 110440.4720559994 6.18e+02
273 -132.4332072853 2.85e-02
274 -143.1240933530 2.44e-02
275 -154.1751889055 7.16e-03
276 -154.4288848079 3.30e-03
277 -154.5302923777 2.44e-03
278 -154.6569506949 6.40e-05
279 -154.6570401277 2.51e-05
280 -154.6570521049 2.63e-06
281 -154.6570521529 3.94e-07
282 -154.6570522573 6.81e-08
283 -154.6570523532 1.52e-08
284 -154.6570523914 3.12e-09
285 -154.6570524001 5.88e-10 Convergence criterion met
---------------------------------------
SCF time: CPU 432.37s wall 436.00s
<S^2> = 2.003742286
SCF energy in the final basis set = -154.6570524001
Total energy in the final basis set = -154.6570524001
Spin-flip DFT calculation will be performed
CIS energy converged when residual is below 10e- 6
---------------------------------------------------
Iter Rts Conv Rts Left Ttl Dev Max Dev
---------------------------------------------------
1 20 0 0.000000 0.000000 Roots Converged
---------------------------------------------------
---------------------------------------------------
SF-DFT Excitation Energies
(The first "excited" state might be the ground state)
---------------------------------------------------
Excited state 1: excitation energy (eV) = 1.3498
Total energy for state 1: -154.60744958 au
<S**2> : 0.0060
S( 1) --> S( 2) amplitude = 1.0000 alpha
Excited state 2: excitation energy (eV) = 1.3498
Total energy for state 2: -154.60744958 au
<S**2> : 1.0037
S( 2) --> S( 2) amplitude = 1.0000 alpha
Excited state 3: excitation energy (eV) = 1.3498
Total energy for state 3: -154.60744958 au
<S**2> : 1.0037
S( 1) --> S( 1) amplitude = 1.0000 alpha
Excited state 4: excitation energy (eV) = 1.3498
Total energy for state 4: -154.60744958 au
<S**2> : 0.0060
S( 2) --> S( 1) amplitude = 1.0000 alpha
Excited state 5: excitation energy (eV) = 5.3427
Total energy for state 5: -154.46071070 au
<S**2> : 1.0036
S( 1) --> V( 1) amplitude = 1.0000 alpha
Excited state 6: excitation energy (eV) = 5.3427
Total energy for state 6: -154.46071070 au
<S**2> : 1.0036
S( 2) --> V( 1) amplitude = 1.0000 alpha
Excited state 7: excitation energy (eV) = 5.7940
Total energy for state 7: -154.44412608 au
<S**2> : 1.0036
S( 1) --> V( 3) amplitude = 1.0000 alpha
Excited state 8: excitation energy (eV) = 5.7940
Total energy for state 8: -154.44412608 au
<S**2> : 1.0036
S( 2) --> V( 3) amplitude = 1.0000 alpha
Excited state 9: excitation energy (eV) = 5.7940
Total energy for state 9: -154.44412608 au
<S**2> : 1.0036
S( 1) --> V( 2) amplitude = 1.0000 alpha
Excited state 10: excitation energy (eV) = 5.7940
Total energy for state 10: -154.44412608 au
<S**2> : 1.0036
S( 2) --> V( 2) amplitude = 1.0000 alpha
Excited state 11: excitation energy (eV) = 5.8949
Total energy for state 11: -154.44041860 au
<S**2> : 1.0059
D( 12) --> S( 2) amplitude = 1.0000
Excited state 12: excitation energy (eV) = 5.8949
Total energy for state 12: -154.44041860 au
<S**2> : 1.0059
D( 13) --> S( 2) amplitude = 1.0000
Excited state 13: excitation energy (eV) = 5.8949
Total energy for state 13: -154.44041860 au
<S**2> : 1.0059
D( 12) --> S( 1) amplitude = 1.0000
Excited state 14: excitation energy (eV) = 5.8949
Total energy for state 14: -154.44041860 au
<S**2> : 1.0059
D( 13) --> S( 1) amplitude = 1.0000
Excited state 15: excitation energy (eV) = 6.1003
Total energy for state 15: -154.43286923 au
<S**2> : 1.0035
S( 1) --> V( 4) amplitude = 1.0000 alpha
Excited state 16: excitation energy (eV) = 6.1003
Total energy for state 16: -154.43286923 au
<S**2> : 1.0035
S( 2) --> V( 4) amplitude = 1.0000 alpha
Excited state 17: excitation energy (eV) = 6.1023
Total energy for state 17: -154.43279599 au
<S**2> : 1.0037
S( 1) --> V( 5) amplitude = 1.0000 alpha
Excited state 18: excitation energy (eV) = 6.1023
Total energy for state 18: -154.43279599 au
<S**2> : 1.0037
S( 2) --> V( 5) amplitude = 1.0000 alpha
Excited state 19: excitation energy (eV) = 6.4965
Total energy for state 19: -154.41831203 au
<S**2> : 1.0050
D( 11) --> S( 2) amplitude = 1.0000
Excited state 20: excitation energy (eV) = 6.4965
Total energy for state 20: -154.41831203 au
<S**2> : 1.0050
D( 11) --> S( 1) amplitude = 1.0000
---------------------------------------------------
SETman timing summary (seconds)
CPU time 0.34s
System time 0.00s
Wall time 0.85s
--------------------------------------------------------------
Orbital Energies (a.u.) and Symmetries
--------------------------------------------------------------
Alpha MOs, Unrestricted
-- Occupied --
-9.925 -9.925 -9.925 -9.925 -0.801 -0.578 -0.578 -0.467
1 A1g 1 Eu 1 Eu 1 B1g 2 A1g 2 Eu 2 Eu 3 A1g
-0.461 -0.349 -0.340 -0.318 -0.318 -0.151 -0.151
2 B1g 1 B2g 1 A2u 3 Eu 3 Eu 1 Eg 1 Eg
-- Virtual --
0.024 0.043 0.058 0.058 0.069 0.148 0.149 0.149
1 B2u 4 A1g 4 Eu 4 Eu 3 B1g 5 A1g 5 Eu 5 Eu
0.216 0.224 0.241 0.290 0.290 0.295 0.295 0.301
2 B2g 2 A2u 1 A2g 6 Eu 6 Eu 2 Eg 2 Eg 4 B1g
0.326 0.373 0.413 0.413 0.419 0.429 0.429 0.454
6 A1g 2 B2u 7 Eu 7 Eu 7 A1g 8 Eu 8 Eu 5 B1g
0.478 0.515 0.562 0.656 0.656 0.672 0.672 0.692
2 A2g 3 A2u 1 B1u 9 Eu 9 Eu 3 Eg 3 Eg 6 B1g
0.804 0.851 0.869 0.874 0.940 0.940 0.943 0.950
7 B1g 8 A1g 9 A1g 3 B2g 10 Eu 10 Eu 3 B2u 4 Eg
0.950 0.958 1.012 1.012 1.097 1.097 1.101 1.111
4 Eg 4 A2u 11 Eu 11 Eu 12 Eu 12 Eu 4 B2g 3 A2g
1.199 1.219 1.221 1.256 1.256 1.262 1.262 1.355
1 A1u 8 B1g 10 A1g 13 Eu 13 Eu 5 Eg 5 Eg 9 B1g
1.362 1.494 1.511 1.532 1.548 1.608 1.608 1.706
4 B2u 11 A1g 5 A2u 10 B1g 4 A2g 14 Eu 14 Eu 6 Eg
1.706 1.783 1.872 2.060 2.060 2.283 2.284 2.293
6 Eg 12 A1g 5 B2g 15 Eu 15 Eu 2 B1u 6 A2u 16 Eu
2.293 2.302 2.307 2.314 2.384 2.395 2.499 2.499
16 Eu 5 B2u 11 B1g 13 A1g 7 A2u 6 B2g 17 Eu 17 Eu
2.547 2.547 2.664 2.664 2.677 2.711 2.762 2.790
7 Eg 7 Eg 18 Eu 18 Eu 12 B1g 7 B2g 14 A1g 5 A2g
2.796 2.796 2.847 2.897 2.897 2.920 2.990 2.990
19 Eu 19 Eu 15 A1g 8 Eg 8 Eg 8 A2u 9 Eg 9 Eg
2.990 3.013 3.044 3.044 3.044 3.056 3.091 3.091
3 B1u 6 B2u 2 A1u 20 Eu 20 Eu 13 B1g 10 Eg 10 Eg
3.172 3.204 3.233 3.289 3.289 3.400 3.414 3.414
16 A1g 6 A2g 14 B1g 21 Eu 21 Eu 8 B2g 22 Eu 22 Eu
3.445 3.474 3.474 3.474 3.481 3.491 3.491 3.506
3 A1u 11 Eg 11 Eg 9 A2u 17 A1g 23 Eu 23 Eu 7 B2u
3.532 3.673 3.673 3.681 3.721 3.777 3.800 3.800
15 B1g 24 Eu 24 Eu 4 B1u 7 A2g 10 A2u 12 Eg 12 Eg
3.817 3.817 3.869 3.908 3.944 3.956 3.956 4.069
25 Eu 25 Eu 8 B2u 9 B2g 16 B1g 13 Eg 13 Eg 18 A1g
4.151 4.212 4.260 4.260 4.267 4.267 4.331 4.386
9 B2u 17 B1g 14 Eg 14 Eg 26 Eu 26 Eu 19 A1g 8 A2g
4.541 4.543 4.543 4.598 4.696 4.727 4.773 4.773
4 A1u 27 Eu 27 Eu 11 A2u 20 A1g 10 B2g 28 Eu 28 Eu
4.853 4.869 4.977 5.003 5.003 5.043 5.043 5.074
18 B1g 21 A1g 19 B1g 15 Eg 15 Eg 29 Eu 29 Eu 9 A2g
5.096 5.153 5.592 5.592 5.617 5.635 6.110 6.220
10 B2u 11 B2g 30 Eu 30 Eu 20 B1g 11 B2u 22 A1g 10 A2g
6.232 6.232 6.804 6.804 7.445 7.690 7.851 7.851
31 Eu 31 Eu 32 Eu 32 Eu 23 A1g 21 B1g 33 Eu 33 Eu
8.115 8.115 8.322 9.299 9.311 11.336 16.732 16.732
34 Eu 34 Eu 22 B1g 23 B1g 11 A2g 24 A1g 35 Eu 35 Eu
29.451
24 B1g
Beta MOs, Unrestricted
-- Occupied --
-9.918 -9.918 -9.918 -9.918 -0.784 -0.559 -0.559 -0.460
1 A1g 1 Eu 1 Eu 1 B1g 2 A1g 2 Eu 2 Eu 3 A1g
-0.448 -0.339 -0.311 -0.311 -0.295
2 B1g 1 B2g 3 Eu 3 Eu 1 A2u
-- Virtual --
-0.101 -0.101 0.045 0.062 0.062 0.073 0.073 0.154
1 Eg 1 Eg 4 A1g 4 Eu 4 Eu 3 B1g 1 B2u 5 Eu
0.154 0.158 0.220 0.242 0.247 0.305 0.305 0.319
5 Eu 5 A1g 2 B2g 2 A2u 1 A2g 6 Eu 6 Eu 4 B1g
0.319 0.319 0.327 0.400 0.423 0.423 0.425 0.434
2 Eg 2 Eg 6 A1g 2 B2u 7 Eu 7 Eu 7 A1g 8 Eu
0.434 0.464 0.484 0.531 0.590 0.662 0.662 0.688
8 Eu 5 B1g 2 A2g 3 A2u 1 B1u 9 Eu 9 Eu 3 Eg
0.688 0.714 0.810 0.855 0.877 0.886 0.947 0.947
3 Eg 6 B1g 7 B1g 8 A1g 3 B2g 9 A1g 10 Eu 10 Eu
0.954 0.968 0.975 0.975 1.016 1.016 1.103 1.112
3 B2u 4 A2u 4 Eg 4 Eg 11 Eu 11 Eu 4 B2g 3 A2g
1.115 1.115 1.226 1.227 1.229 1.262 1.262 1.283
12 Eu 12 Eu 1 A1u 8 B1g 10 A1g 13 Eu 13 Eu 5 Eg
1.283 1.373 1.392 1.498 1.542 1.542 1.554 1.621
5 Eg 9 B1g 4 B2u 11 A1g 10 B1g 5 A2u 4 A2g 14 Eu
1.621 1.742 1.742 1.792 1.893 2.070 2.070 2.308
14 Eu 6 Eg 6 Eg 12 A1g 5 B2g 15 Eu 15 Eu 2 B1u
2.312 2.312 2.315 2.324 2.327 2.345 2.405 2.408
16 Eu 16 Eu 6 A2u 11 B1g 13 A1g 5 B2u 7 A2u 6 B2g
2.509 2.509 2.577 2.577 2.683 2.683 2.702 2.711
17 Eu 17 Eu 7 Eg 7 Eg 18 Eu 18 Eu 12 B1g 7 B2g
2.794 2.796 2.816 2.816 2.866 2.922 2.922 2.951
5 A2g 14 A1g 19 Eu 19 Eu 15 A1g 8 Eg 8 Eg 8 A2u
3.013 3.015 3.015 3.043 3.063 3.075 3.075 3.084
3 B1u 9 Eg 9 Eg 6 B2u 13 B1g 20 Eu 20 Eu 2 A1u
3.117 3.117 3.178 3.244 3.252 3.299 3.299 3.404
10 Eg 10 Eg 16 A1g 6 A2g 14 B1g 21 Eu 21 Eu 8 B2g
3.428 3.428 3.453 3.485 3.497 3.497 3.501 3.501
22 Eu 22 Eu 3 A1u 17 A1g 23 Eu 23 Eu 11 Eg 11 Eg
3.518 3.527 3.559 3.676 3.676 3.699 3.722 3.780
9 A2u 7 B2u 15 B1g 24 Eu 24 Eu 4 B1u 7 A2g 10 A2u
3.827 3.827 3.828 3.828 3.897 3.908 3.949 3.977
12 Eg 12 Eg 25 Eu 25 Eu 8 B2u 9 B2g 16 B1g 13 Eg
3.977 4.078 4.177 4.216 4.266 4.266 4.288 4.288
13 Eg 18 A1g 9 B2u 17 B1g 26 Eu 26 Eu 14 Eg 14 Eg
4.337 4.387 4.556 4.556 4.572 4.616 4.703 4.747
19 A1g 8 A2g 27 Eu 27 Eu 4 A1u 11 A2u 20 A1g 10 B2g
4.776 4.776 4.872 4.886 4.994 5.022 5.022 5.048
28 Eu 28 Eu 21 A1g 18 B1g 19 B1g 15 Eg 15 Eg 29 Eu
5.048 5.080 5.132 5.155 5.596 5.596 5.620 5.658
29 Eu 9 A2g 10 B2u 11 B2g 30 Eu 30 Eu 20 B1g 11 B2u
6.117 6.223 6.247 6.247 6.811 6.811 7.466 7.702
22 A1g 10 A2g 31 Eu 31 Eu 32 Eu 32 Eu 23 A1g 21 B1g
7.861 7.861 8.136 8.136 8.342 9.309 9.319 11.345
33 Eu 33 Eu 34 Eu 34 Eu 22 B1g 23 B1g 11 A2g 24 A1g
16.742 16.742 29.462
35 Eu 35 Eu 24 B1g
--------------------------------------------------------------
Ground-State Mulliken Net Atomic Charges
Atom Charge (a.u.) Spin (a.u.)
--------------------------------------------------------
1 C -0.118868 0.513132
2 C -0.118868 0.513132
3 C -0.118868 0.513132
4 C -0.118868 0.513132
5 H 0.118868 -0.013132
6 H 0.118868 -0.013132
7 H 0.118868 -0.013132
8 H 0.118868 -0.013132
--------------------------------------------------------
Sum of atomic charges = 0.000000
Sum of spin charges = 2.000000
-----------------------------------------------------------------
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 -22.0926 XY -0.0000 YY -22.0926
XZ -0.0000 YZ -0.0000 ZZ -26.8157
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 -113.3676 XXXY -0.0000 XXYY -45.7149
XYYY -0.0000 YYYY -113.3676 XXXZ -0.0000
XXYZ -0.0000 XYYZ 0.0000 YYYZ -0.0000
XXZZ -29.7877 XYZZ 0.0000 YYZZ -29.7877
XZZZ -0.0000 YZZZ -0.0000 ZZZZ -32.1693
-----------------------------------------------------------------
Archival summary:
1\1\lcpq-curie.ups-tlse.fr\SP\ProcedureUnspecified\BasisUnspecified\44(3)\emonino\WedDec914:04:482020WedDec914:04:482020\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\C\H,1,1.073\C,1,1.439,2,135\H,3,1.073,1,135,2,-0,0\C,3,1.439,1,90,2,-180,0\H,5,1.073,3,135,1,180,0\C,5,1.439,3,90,1,-0,0\H,7,1.073,5,135,3,180,0\\\@
Total job time: 438.38s(wall), 433.10s(cpu)
Wed Dec 9 14:04:48 2020
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* Thank you very much for using Q-Chem. Have a nice day. *
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