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parent 0c24f2fb95
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3
SF-ADC/sf-adc3/AVTZ/CBD_sf_adc3_avtz.log
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7 8 0 4.378e-04 6.569e-04 -0.0062 n n
8 10 0 1.594e-04 2.338e-04 -0.0062 n n
9 4 0 6.929e-05 1.058e-04 -0.0062 n n Subspace collapsed.
10 6 0 4.301e-05 6.753e-05 -0.0062 n n
11 8 0 1.746e-05 2.956e-05 -0.0062 n n
12 10 0 7.150e-06 1.228e-05 -0.0062 n n

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SF-TDDFT/m06-2x/6-31+G_d/CBD_sf_td_m06_2x_6_31G_d.inp Normal file
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$comment
SF-M06-2X
$end
$molecule
0 3
C -0.78248546 -0.67208001 0.00000000
C 0.78248546 -0.67208001 0.00000000
C -0.78248546 0.67208001 0.00000000
C 0.78248546 0.67208001 0.00000000
H -1.54227765 -1.43404123 -0.00000000
H 1.54227765 -1.43404123 0.00000000
H -1.54227765 1.43404123 0.00000000
H 1.54227765 1.43404123 -0.00000000
$end
$rem
JOBTYPE = sp
METHOD = M06-2X
BASIS = 6-31+G*
SCF_CONVERGENCE = 9
THRESH = 12
PURECART = 1111
MAX_SCF_CYCLES = 100
MAX_CIS_CYCLES = 100
SPIN_FLIP = TRUE
UNRESTRICTED = TRUE
CIS_N_ROOTS = 20
CIS_SINGLETS = TRUE
CIS_TRIPLETS = TRUE
RPA = FALSE
$end

471
SF-TDDFT/m06-2x/6-31+G_d/CBD_sf_td_m06_2x_6_31G_d.log Normal file
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Running Job 1 of 1 6-31+G_d/CBD_sf_td_m06_2x_6_31G_d.inp
qchem 6-31+G_d/CBD_sf_td_m06_2x_6_31G_d.inp_16289.0 /mnt/beegfs/tmpdir/qchem16289/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s 6-31+G_d/CBD_sf_td_m06_2x_6_31G_d.inp_16289.0 /mnt/beegfs/tmpdir/qchem16289/
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 Feb 1 09:57:44 2021
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem16289//
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-M06-2X
$end
$molecule
0 3
C -0.78248546 -0.67208001 0.00000000
C 0.78248546 -0.67208001 0.00000000
C -0.78248546 0.67208001 0.00000000
C 0.78248546 0.67208001 0.00000000
H -1.54227765 -1.43404123 -0.00000000
H 1.54227765 -1.43404123 0.00000000
H -1.54227765 1.43404123 0.00000000
H 1.54227765 1.43404123 -0.00000000
$end
$rem
JOBTYPE = sp
METHOD = M06-2X
BASIS = 6-31+G*
SCF_CONVERGENCE = 9
THRESH = 12
PURECART = 1111
MAX_SCF_CYCLES = 100
MAX_CIS_CYCLES = 100
SPIN_FLIP = TRUE
UNRESTRICTED = TRUE
CIS_N_ROOTS = 20
CIS_SINGLETS = TRUE
CIS_TRIPLETS = TRUE
RPA = FALSE
$end
--------------------------------------------------------------
----------------------------------------------------------------
Standard Nuclear Orientation (Angstroms)
I Atom X Y Z
----------------------------------------------------------------
1 C 0.7824854600 0.6720800100 -0.0000000000
2 C -0.7824854600 0.6720800100 0.0000000000
3 C 0.7824854600 -0.6720800100 -0.0000000000
4 C -0.7824854600 -0.6720800100 0.0000000000
5 H 1.5422776500 1.4340412300 -0.0000000000
6 H -1.5422776500 1.4340412300 0.0000000000
7 H 1.5422776500 -1.4340412300 -0.0000000000
8 H -1.5422776500 -1.4340412300 0.0000000000
----------------------------------------------------------------
Molecular Point Group D2h NOp = 8
Largest Abelian Subgroup D2h NOp = 8
Nuclear Repulsion Energy = 98.83857161 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 6-31+G(d)
There are 28 shells and 80 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) 1.564971
C ( 3) 1.344160 2.062983
C ( 4) 2.062983 1.344160 1.564971
H ( 5) 1.076043 2.446448 2.238980 3.136920
H ( 6) 2.446448 1.076043 3.136920 2.238980 3.084555
H ( 7) 2.238980 3.136920 1.076043 2.446448 2.868082 4.211933
H ( 8) 3.136920 2.238980 2.446448 1.076043 4.211933 2.868082
H ( 7)
H ( 8) 3.084555
A cutoff of 1.0D-12 yielded 406 shell pairs
There are 3352 function pairs ( 3702 Cartesian)
Smallest overlap matrix eigenvalue = 2.41E-05
Scale SEOQF with 1.000000e-01/1.000000e-01/1.000000e-01
Standard Electronic Orientation quadrupole field applied
Nucleus-field energy = 0.0000000022 hartrees
Guess from superposition of atomic densities
Warning: Energy on first SCF cycle will be non-variational
SAD guess density has 28.000000 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: 0.5400 Hartree-Fock + 1.0000 M06-2X
Correlation: 1.0000 M06-2X
Using SG-3 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 -155.6808274339 4.04e-02
2 -154.5236869118 2.65e-03
3 -154.5374122792 2.03e-03
4 -154.5518353293 2.03e-04
5 -154.5520318749 3.27e-05
6 -154.5520384158 1.01e-05
7 -154.5520393316 2.04e-06
8 -154.5520393685 3.61e-07
9 -154.5520393693 4.54e-08
10 -154.5520393692 5.39e-09
11 -154.5520393694 5.26e-10 Convergence criterion met
---------------------------------------
SCF time: CPU 29.86s wall 30.00s
<S^2> = 2.004308023
SCF energy in the final basis set = -154.5520393694
Total energy in the final basis set = -154.5520393694
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 0.017879 0.001522
2 0 20 0.004322 0.000952
3 0 20 0.002742 0.001350
4 1 19 0.001280 0.000690
5 9 11 0.001927 0.001049
6 14 6 0.000402 0.000240
7 16 4 0.000081 0.000042
8 18 2 0.000019 0.000006
9 20 0 0.000009 0.000001 Roots Converged
---------------------------------------------------
---------------------------------------------------
SF-DFT Excitation Energies
(The first "excited" state might be the ground state)
---------------------------------------------------
Excited state 1: excitation energy (eV) = -1.9337
Total energy for state 1: -154.62310192 au
<S**2> : 0.0281
S( 1) --> S( 2) amplitude = -0.1712 alpha
S( 2) --> S( 1) amplitude = 0.9676 alpha
Excited state 2: excitation energy (eV) = -0.4566
Total energy for state 2: -154.56881791 au
<S**2> : 2.0115
S( 1) --> S( 1) amplitude = 0.6967 alpha
S( 2) --> S( 2) amplitude = -0.6814 alpha
S( 2) --> V( 12) amplitude = -0.1851 alpha
Excited state 3: excitation energy (eV) = 0.9015
Total energy for state 3: -154.51891075 au
<S**2> : 0.0135
S( 1) --> S( 1) amplitude = 0.7007 alpha
S( 2) --> S( 2) amplitude = 0.6978 alpha
Excited state 4: excitation energy (eV) = 2.4444
Total energy for state 4: -154.46220915 au
<S**2> : 0.0388
S( 1) --> S( 2) amplitude = 0.9442 alpha
S( 1) --> V( 12) amplitude = 0.2265 alpha
S( 2) --> S( 1) amplitude = 0.2021 alpha
Excited state 5: excitation energy (eV) = 3.4841
Total energy for state 5: -154.42400083 au
<S**2> : 1.0073
S( 2) --> V( 1) amplitude = 0.9664 alpha
S( 2) --> V( 7) amplitude = 0.2191 alpha
Excited state 6: excitation energy (eV) = 3.4856
Total energy for state 6: -154.42394466 au
<S**2> : 1.0134
D( 13) --> S( 1) amplitude = 0.7296
S( 2) --> V( 2) amplitude = -0.6175 alpha
S( 2) --> V( 18) amplitude = -0.1919 alpha
Excited state 7: excitation energy (eV) = 3.6541
Total energy for state 7: -154.41775349 au
<S**2> : 1.0099
D( 13) --> S( 1) amplitude = 0.6525
S( 2) --> V( 2) amplitude = 0.7264 alpha
Excited state 8: excitation energy (eV) = 3.7873
Total energy for state 8: -154.41286039 au
<S**2> : 1.0068
D( 12) --> S( 1) amplitude = -0.6019
S( 2) --> V( 9) amplitude = 0.6294 alpha
S( 2) --> V( 16) amplitude = 0.4617 alpha
Excited state 9: excitation energy (eV) = 3.8074
Total energy for state 9: -154.41211820 au
<S**2> : 1.0081
S( 2) --> V( 3) amplitude = 0.9836 alpha
Excited state 10: excitation energy (eV) = 4.0862
Total energy for state 10: -154.40187385 au
<S**2> : 1.0057
S( 2) --> V( 5) amplitude = 0.9904 alpha
Excited state 11: excitation energy (eV) = 4.5256
Total energy for state 11: -154.38572726 au
<S**2> : 1.0064
S( 2) --> V( 1) amplitude = -0.2213 alpha
S( 2) --> V( 6) amplitude = 0.2931 alpha
S( 2) --> V( 7) amplitude = 0.9208 alpha
Excited state 12: excitation energy (eV) = 4.6034
Total energy for state 12: -154.38286867 au
<S**2> : 1.0092
S( 2) --> V( 4) amplitude = 0.9693 alpha
Excited state 13: excitation energy (eV) = 4.9089
Total energy for state 13: -154.37164147 au
<S**2> : 1.0066
S( 2) --> V( 6) amplitude = 0.9504 alpha
S( 2) --> V( 7) amplitude = -0.3034 alpha
Excited state 14: excitation energy (eV) = 5.3170
Total energy for state 14: -154.35664445 au
<S**2> : 1.0087
S( 2) --> V( 2) amplitude = -0.2411 alpha
S( 2) --> V( 10) amplitude = 0.8573 alpha
S( 2) --> V( 18) amplitude = 0.4024 alpha
Excited state 15: excitation energy (eV) = 5.3724
Total energy for state 15: -154.35460799 au
<S**2> : 1.0125
D( 10) --> S( 1) amplitude = -0.5104
D( 13) --> S( 2) amplitude = -0.8226
D( 13) --> V( 12) amplitude = -0.2025
Excited state 16: excitation energy (eV) = 5.3808
Total energy for state 16: -154.35429934 au
<S**2> : 1.0295
D( 11) --> S( 1) amplitude = -0.9721
Excited state 17: excitation energy (eV) = 5.4480
Total energy for state 17: -154.35182852 au
<S**2> : 1.0012
S( 2) --> V( 8) amplitude = 0.9858 alpha
Excited state 18: excitation energy (eV) = 5.6752
Total energy for state 18: -154.34347860 au
<S**2> : 1.0038
S( 2) --> S( 2) amplitude = -0.2182 alpha
S( 2) --> V( 12) amplitude = 0.9675 alpha
Excited state 19: excitation energy (eV) = 5.7319
Total energy for state 19: -154.34139643 au
<S**2> : 1.0038
D( 12) --> S( 1) amplitude = 0.6728
S( 1) --> V( 5) amplitude = -0.2794 alpha
S( 2) --> V( 9) amplitude = 0.6719 alpha
Excited state 20: excitation energy (eV) = 5.7459
Total energy for state 20: -154.34088089 au
<S**2> : 1.0106
S( 1) --> V( 1) amplitude = 0.9545 alpha
S( 1) --> V( 7) amplitude = 0.2339 alpha
---------------------------------------------------
SETman timing summary (seconds)
CPU time 4.22s
System time 0.00s
Wall time 5.46s
--------------------------------------------------------------
Orbital Energies (a.u.) and Symmetries
--------------------------------------------------------------
Alpha MOs, Unrestricted
-- Occupied --
-10.568 -10.568 -10.568 -10.567 -0.993 -0.781 -0.705 -0.605
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag
-0.600 -0.470 -0.467 -0.459 -0.386 -0.274 -0.190
2 B1g 3 B3u 4 Ag 1 B1u 3 B2u 1 B2g 1 B3g
-- Virtual --
0.032 0.039 0.040 0.054 0.079 0.093 0.093 0.109
4 B3u 4 B2u 5 Ag 3 B1g 1 Au 6 Ag 2 B1u 5 B3u
0.116 0.119 0.122 0.138 0.168 0.179 0.190 0.205
7 Ag 2 B2g 5 B2u 2 B3g 4 B1g 2 Au 6 B3u 6 B2u
0.207 0.231 0.240 0.294 0.297 0.311 0.370 0.373
7 B3u 5 B1g 8 Ag 6 B1g 7 B2u 8 B3u 7 B1g 8 B2u
0.616 0.636 0.708 0.712 0.721 0.729 0.747 0.787
9 Ag 8 B1g 9 B3u 3 B1u 3 B2g 10 Ag 3 B3g 3 Au
0.808 0.874 0.886 0.909 0.960 0.983 1.048 1.060
9 B2u 11 Ag 9 B1g 10 B3u 10 B1g 10 B2u 11 B3u 12 Ag
1.103 1.222 1.254 1.317 1.317 1.392 1.539 1.599
11 B2u 12 B3u 11 B1g 12 B2u 4 B1u 5 B1u 4 B2g 4 B3g
1.654 1.658 1.767 1.923 2.038 2.040 2.102 2.266
13 Ag 12 B1g 14 Ag 13 B2u 5 B2g 13 B3u 15 Ag 4 Au
2.315 2.402 2.450 2.492 2.565 2.658 2.742 2.928
5 B3g 14 B3u 5 Au 14 B2u 15 B3u 13 B1g 15 B2u 14 B1g
3.040
15 B1g
Beta MOs, Unrestricted
-- Occupied --
-10.565 -10.565 -10.564 -10.564 -0.970 -0.756 -0.683 -0.591
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag
-0.587 -0.459 -0.447 -0.376 -0.373
2 B1g 3 B3u 4 Ag 1 B1u 3 B2u
-- Virtual --
-0.076 -0.013 0.031 0.033 0.037 0.060 0.062 0.080
1 B2g 1 B3g 5 Ag 4 B3u 4 B2u 3 B1g 2 B1u 6 Ag
0.093 0.104 0.106 0.110 0.120 0.123 0.170 0.171
7 Ag 2 B2g 1 Au 5 B3u 5 B2u 2 B3g 6 B3u 4 B1g
0.173 0.215 0.216 0.216 0.247 0.287 0.306 0.321
6 B2u 2 Au 5 B1g 7 B3u 8 Ag 6 B1g 7 B2u 8 B3u
0.386 0.386 0.623 0.652 0.716 0.734 0.748 0.754
8 B2u 7 B1g 9 Ag 8 B1g 9 B3u 10 Ag 3 B1u 3 B2g
0.782 0.815 0.823 0.888 0.901 0.925 0.979 0.999
3 B3g 3 Au 9 B2u 11 Ag 9 B1g 10 B3u 10 B1g 10 B2u
1.059 1.081 1.122 1.244 1.271 1.331 1.361 1.444
11 B3u 12 Ag 11 B2u 12 B3u 11 B1g 12 B2u 4 B1u 5 B1u
1.589 1.644 1.684 1.688 1.797 1.956 2.077 2.077
4 B2g 4 B3g 12 B1g 13 Ag 14 Ag 13 B2u 13 B3u 5 B2g
2.134 2.306 2.360 2.444 2.497 2.544 2.608 2.695
15 Ag 4 Au 5 B3g 14 B3u 5 Au 14 B2u 15 B3u 13 B1g
2.791 2.995 3.079
15 B2u 14 B1g 15 B1g
--------------------------------------------------------------
Ground-State Mulliken Net Atomic Charges
Atom Charge (a.u.) Spin (a.u.)
--------------------------------------------------------
1 C -0.219349 0.527523
2 C -0.219349 0.527523
3 C -0.219349 0.527523
4 C -0.219349 0.527523
5 H 0.219349 -0.027523
6 H 0.219349 -0.027523
7 H 0.219349 -0.027523
8 H 0.219349 -0.027523
--------------------------------------------------------
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 -20.8431 XY 0.0000 YY -22.7407
XZ -0.0000 YZ 0.0000 ZZ -27.7743
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 -135.6734 XXXY 0.0000 XXYY -33.2603
XYYY 0.0000 YYYY -118.4216 XXXZ -0.0000
XXYZ -0.0000 XYYZ -0.0000 YYYZ -0.0000
XXZZ -33.5454 XYZZ -0.0000 YYZZ -31.0056
XZZZ -0.0000 YZZZ 0.0000 ZZZZ -37.7736
-----------------------------------------------------------------
Archival summary:
1\1\compute-3-0.local\SP\ProcedureUnspecified\6-31+G*\44(3)\emonino\MonFeb109:58:202021MonFeb109:58:202021\0\\#,ProcedureUnspecified,6-31+G*,\\0,3\C\H,1,1.07604\C,1,1.34416,2,135.082\H,3,1.07604,1,135.082,2,-0,0\C,3,1.56497,1,90,2,180,0\H,5,1.07604,3,134.918,1,180,0\C,5,1.34416,3,90,1,-0,0\H,7,1.07604,5,135.082,3,180,0\\\@
Total job time: 35.63s(wall), 34.19s(cpu)
Mon Feb 1 09:58:20 2021
*************************************************************
* *
* Thank you very much for using Q-Chem. Have a nice day. *
* *
*************************************************************

31
SF-TDDFT/m06-2x/AVDZ/CBD_sf_td_m06_2x_avdz.inp Normal file
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@ -0,0 +1,31 @@
$comment
SF-M06-2X
$end
$molecule
0 3
C -0.78248546 -0.67208001 0.00000000
C 0.78248546 -0.67208001 0.00000000
C -0.78248546 0.67208001 0.00000000
C 0.78248546 0.67208001 0.00000000
H -1.54227765 -1.43404123 -0.00000000
H 1.54227765 -1.43404123 0.00000000
H -1.54227765 1.43404123 0.00000000
H 1.54227765 1.43404123 -0.00000000
$end
$rem
JOBTYPE = sp
METHOD = M06-2X
BASIS = aug-cc-pVDZ
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
CIS_TRIPLETS = TRUE
RPA = FALSE
$end

498
SF-TDDFT/m06-2x/AVDZ/CBD_sf_td_m06_2x_avdz.log Normal file
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@ -0,0 +1,498 @@
Running Job 1 of 1 AVDZ/CBD_sf_td_m06_2x_avdz.inp
qchem AVDZ/CBD_sf_td_m06_2x_avdz.inp_16553.0 /mnt/beegfs/tmpdir/qchem16553/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s AVDZ/CBD_sf_td_m06_2x_avdz.inp_16553.0 /mnt/beegfs/tmpdir/qchem16553/
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 Feb 1 10:01:36 2021
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem16553//
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-M06-2X
$end
$molecule
0 3
C -0.78248546 -0.67208001 0.00000000
C 0.78248546 -0.67208001 0.00000000
C -0.78248546 0.67208001 0.00000000
C 0.78248546 0.67208001 0.00000000
H -1.54227765 -1.43404123 -0.00000000
H 1.54227765 -1.43404123 0.00000000
H -1.54227765 1.43404123 0.00000000
H 1.54227765 1.43404123 -0.00000000
$end
$rem
JOBTYPE = sp
METHOD = M06-2X
BASIS = aug-cc-pVDZ
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
CIS_TRIPLETS = TRUE
RPA = FALSE
$end
--------------------------------------------------------------
----------------------------------------------------------------
Standard Nuclear Orientation (Angstroms)
I Atom X Y Z
----------------------------------------------------------------
1 C 0.7824854600 0.6720800100 -0.0000000000
2 C -0.7824854600 0.6720800100 0.0000000000
3 C 0.7824854600 -0.6720800100 -0.0000000000
4 C -0.7824854600 -0.6720800100 0.0000000000
5 H 1.5422776500 1.4340412300 -0.0000000000
6 H -1.5422776500 1.4340412300 0.0000000000
7 H 1.5422776500 -1.4340412300 -0.0000000000
8 H -1.5422776500 -1.4340412300 0.0000000000
----------------------------------------------------------------
Molecular Point Group D2h NOp = 8
Largest Abelian Subgroup D2h NOp = 8
Nuclear Repulsion Energy = 98.83857161 hartrees
There are 15 alpha and 13 beta electrons
Requested basis set is aug-cc-pVDZ
There are 56 shells and 128 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) 1.564971
C ( 3) 1.344160 2.062983
C ( 4) 2.062983 1.344160 1.564971
H ( 5) 1.076043 2.446448 2.238980 3.136920
H ( 6) 2.446448 1.076043 3.136920 2.238980 3.084555
H ( 7) 2.238980 3.136920 1.076043 2.446448 2.868082 4.211933
H ( 8) 3.136920 2.238980 2.446448 1.076043 4.211933 2.868082
H ( 7)
H ( 8) 3.084555
A cutoff of 1.0D-12 yielded 1596 shell pairs
There are 8396 function pairs ( 9496 Cartesian)
Smallest overlap matrix eigenvalue = 1.04E-05
Scale SEOQF with 1.000000e-01/1.000000e-01/1.000000e-01
Standard Electronic Orientation quadrupole field applied
Nucleus-field energy = 0.0000000022 hartrees
Guess from superposition of atomic densities
Warning: Energy on first SCF cycle will be non-variational
SAD guess density has 28.000000 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: 0.5400 Hartree-Fock + 1.0000 M06-2X
Correlation: 1.0000 M06-2X
Using SG-3 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 -155.7292634667 2.62e-02
2 -154.5341141993 2.01e-03
3 -154.5484961440 1.66e-03
4 -154.5731868731 1.32e-04
5 -154.5734028694 2.20e-05
6 -154.5734100211 6.69e-06
7 -154.5734110547 1.39e-06
8 -154.5734110977 3.14e-07
9 -154.5734111012 3.39e-08
10 -154.5734110969 4.58e-09
11 -154.5734111028 8.95e-10 Convergence criterion met
---------------------------------------
SCF time: CPU 57.24s wall 57.00s
<S^2> = 2.004771335
SCF energy in the final basis set = -154.5734111028
Total energy in the final basis set = -154.5734111028
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 0.013305 0.001160
2 0 20 0.003202 0.000718
3 0 20 0.001032 0.000373
4 1 19 0.000875 0.000601
5 9 11 0.000910 0.000736
6 14 6 0.000684 0.000396
7 15 5 0.000142 0.000081
8 17 3 0.000025 0.000012
9 19 1 0.000009 0.000002
10 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) = -1.9224
Total energy for state 1: -154.64405669 au
<S**2> : 0.0282
S( 1) --> S( 2) amplitude = 0.1694 alpha
S( 2) --> S( 1) amplitude = 0.9687 alpha
Excited state 2: excitation energy (eV) = -0.4555
Total energy for state 2: -154.59015203 au
<S**2> : 2.0129
S( 1) --> S( 1) amplitude = 0.6992 alpha
S( 2) --> S( 2) amplitude = 0.6807 alpha
S( 2) --> V( 12) amplitude = 0.1763 alpha
Excited state 3: excitation energy (eV) = 0.8623
Total energy for state 3: -154.54172216 au
<S**2> : 0.0156
S( 1) --> S( 1) amplitude = -0.6986 alpha
S( 2) --> S( 2) amplitude = 0.6992 alpha
Excited state 4: excitation energy (eV) = 2.4372
Total energy for state 4: -154.48384432 au
<S**2> : 0.0387
S( 1) --> S( 2) amplitude = 0.9458 alpha
S( 1) --> V( 12) amplitude = 0.2178 alpha
S( 2) --> S( 1) amplitude = -0.1990 alpha
Excited state 5: excitation energy (eV) = 3.1235
Total energy for state 5: -154.45862607 au
<S**2> : 1.0069
S( 2) --> V( 1) amplitude = 0.9649 alpha
S( 2) --> V( 7) amplitude = -0.1594 alpha
S( 2) --> V( 15) amplitude = -0.1798 alpha
Excited state 6: excitation energy (eV) = 3.3864
Total energy for state 6: -154.44896233 au
<S**2> : 1.0145
D( 13) --> S( 1) amplitude = 0.7860
S( 2) --> V( 2) amplitude = 0.5256 alpha
S( 2) --> V( 8) amplitude = -0.2184 alpha
S( 2) --> V( 21) amplitude = 0.1594 alpha
Excited state 7: excitation energy (eV) = 3.5287
Total energy for state 7: -154.44373366 au
<S**2> : 1.0095
D( 13) --> S( 1) amplitude = -0.5822
S( 2) --> V( 2) amplitude = 0.7621 alpha
S( 2) --> V( 8) amplitude = -0.2099 alpha
Excited state 8: excitation energy (eV) = 3.6697
Total energy for state 8: -154.43855042 au
<S**2> : 1.0080
S( 2) --> V( 3) amplitude = 0.9568 alpha
S( 2) --> V( 9) amplitude = -0.2411 alpha
Excited state 9: excitation energy (eV) = 3.7389
Total energy for state 9: -154.43600779 au
<S**2> : 1.0072
D( 12) --> S( 1) amplitude = -0.5946
S( 2) --> V( 11) amplitude = 0.6151 alpha
S( 2) --> V( 20) amplitude = 0.4856 alpha
Excited state 10: excitation energy (eV) = 3.9763
Total energy for state 10: -154.42728324 au
<S**2> : 1.0063
S( 2) --> V( 5) amplitude = 0.9927 alpha
Excited state 11: excitation energy (eV) = 4.4066
Total energy for state 11: -154.41147053 au
<S**2> : 1.0081
S( 2) --> V( 4) amplitude = 0.9465 alpha
S( 2) --> V( 13) amplitude = -0.2715 alpha
Excited state 12: excitation energy (eV) = 4.4157
Total energy for state 12: -154.41113722 au
<S**2> : 1.0068
S( 2) --> V( 1) amplitude = 0.1733 alpha
S( 2) --> V( 6) amplitude = -0.3562 alpha
S( 2) --> V( 7) amplitude = 0.9017 alpha
Excited state 13: excitation energy (eV) = 4.8247
Total energy for state 13: -154.39610790 au
<S**2> : 1.0071
S( 2) --> V( 6) amplitude = 0.9249 alpha
S( 2) --> V( 7) amplitude = 0.3656 alpha
Excited state 14: excitation energy (eV) = 4.9367
Total energy for state 14: -154.39199137 au
<S**2> : 1.0090
S( 2) --> V( 2) amplitude = 0.3357 alpha
S( 2) --> V( 8) amplitude = 0.7969 alpha
S( 2) --> V( 21) amplitude = -0.4690 alpha
Excited state 15: excitation energy (eV) = 5.2347
Total energy for state 15: -154.38103826 au
<S**2> : 1.0148
D( 10) --> S( 1) amplitude = 0.5133
D( 13) --> S( 2) amplitude = 0.8219
D( 13) --> V( 12) amplitude = 0.1948
Excited state 16: excitation energy (eV) = 5.3102
Total energy for state 16: -154.37826345 au
<S**2> : 1.0019
S( 2) --> V( 10) amplitude = 0.9861 alpha
Excited state 17: excitation energy (eV) = 5.3305
Total energy for state 17: -154.37751839 au
<S**2> : 1.0310
D( 11) --> S( 1) amplitude = 0.9587
Excited state 18: excitation energy (eV) = 5.3815
Total energy for state 18: -154.37564579 au
<S**2> : 1.0098
D( 11) --> S( 1) amplitude = -0.1609
S( 1) --> V( 1) amplitude = 0.9416 alpha
S( 1) --> V( 7) amplitude = -0.1643 alpha
S( 1) --> V( 15) amplitude = -0.1809 alpha
Excited state 19: excitation energy (eV) = 5.5718
Total energy for state 19: -154.36865218 au
<S**2> : 1.0048
S( 2) --> S( 2) amplitude = -0.2123 alpha
S( 2) --> V( 12) amplitude = 0.9680 alpha
Excited state 20: excitation energy (eV) = 5.6249
Total energy for state 20: -154.36670023 au
<S**2> : 1.0086
S( 1) --> V( 2) amplitude = 0.4750 alpha
S( 1) --> V( 8) amplitude = -0.1721 alpha
S( 2) --> V( 3) amplitude = 0.1791 alpha
S( 2) --> V( 9) amplitude = 0.8087 alpha
---------------------------------------------------
SETman timing summary (seconds)
CPU time 26.93s
System time 0.00s
Wall time 29.75s
--------------------------------------------------------------
Orbital Energies (a.u.) and Symmetries
--------------------------------------------------------------
Alpha MOs, Unrestricted
-- Occupied --
-10.572 -10.572 -10.571 -10.571 -0.993 -0.782 -0.705 -0.603
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag
-0.598 -0.468 -0.467 -0.459 -0.384 -0.275 -0.191
2 B1g 3 B3u 4 Ag 1 B1u 3 B2u 1 B2g 1 B3g
-- Virtual --
0.001 0.009 0.011 0.029 0.074 0.074 0.076 0.081
5 Ag 4 B3u 4 B2u 3 B1g 1 Au 2 B1u 6 Ag 5 B3u
0.087 0.090 0.097 0.112 0.116 0.121 0.121 0.133
7 Ag 5 B2u 2 B2g 2 B3g 4 B1g 6 B3u 6 B2u 8 Ag
0.146 0.147 0.175 0.202 0.222 0.225 0.264 0.269
2 Au 5 B1g 7 B3u 8 B3u 7 B2u 9 Ag 6 B1g 8 B2u
0.296 0.310 0.318 0.328 0.337 0.339 0.375 0.378
7 B1g 3 B1u 9 B3u 8 B1g 10 Ag 9 B2u 11 Ag 3 B2g
0.381 0.389 0.413 0.438 0.440 0.484 0.486 0.486
4 B1u 3 B3g 10 B3u 12 Ag 3 Au 9 B1g 10 B2u 11 B3u
0.509 0.516 0.518 0.526 0.540 0.564 0.585 0.588
11 B2u 4 B3g 4 B2g 13 Ag 12 B3u 10 B1g 12 B2u 5 B1u
0.618 0.623 0.642 0.648 0.653 0.717 0.739 0.744
11 B1g 14 Ag 13 B3u 13 B2u 6 B1u 5 B2g 4 Au 12 B1g
0.751 0.768 0.820 0.835 0.884 0.892 0.909 0.930
5 B3g 5 Au 14 B3u 13 B1g 6 B3g 6 B2g 14 B2u 15 B2u
0.951 1.002 1.015 1.110 1.146 1.171 1.208 1.240
14 B1g 15 B3u 15 Ag 16 Ag 15 B1g 17 Ag 6 Au 7 B1u
1.290 1.314 1.321 1.380 1.400 1.420 1.445 1.476
8 B1u 16 B3u 16 B2u 18 Ag 17 B3u 19 Ag 17 B2u 16 B1g
1.510 1.514 1.559 1.589 1.605 1.606 1.629 1.677
7 B2g 20 Ag 7 B3g 17 B1g 18 B3u 8 B2g 18 B2u 8 B3g
1.710 1.744 1.799 1.890 1.900 1.925 1.957 1.977
7 Au 19 B3u 9 B1u 18 B1g 19 B2u 21 Ag 20 B3u 19 B1g
1.991 2.011 2.097 2.111 2.212 2.356 2.418 2.432
8 Au 9 B2g 20 B2u 9 B3g 22 Ag 20 B1g 9 Au 21 B3u
2.440 2.453 2.458 2.599 2.698 3.151 3.270 3.326
21 B2u 22 B2u 23 Ag 22 B3u 21 B1g 22 B1g 23 B3u 23 B2u
4.099
23 B1g
Beta MOs, Unrestricted
-- Occupied --
-10.570 -10.569 -10.569 -10.568 -0.970 -0.755 -0.681 -0.589
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag
-0.584 -0.457 -0.447 -0.380 -0.371
2 B1g 3 B3u 4 Ag 1 B1u 3 B2u
-- Virtual --
-0.078 -0.015 0.007 0.017 0.021 0.039 0.054 0.071
1 B2g 1 B3g 5 Ag 4 B3u 4 B2u 3 B1g 2 B1u 6 Ag
0.078 0.087 0.091 0.093 0.101 0.111 0.118 0.123
7 Ag 5 B3u 5 B2u 2 B2g 1 Au 2 B3g 4 B1g 6 B3u
0.125 0.127 0.156 0.171 0.187 0.193 0.194 0.232
8 Ag 6 B2u 5 B1g 7 B3u 7 B2u 2 Au 8 B3u 9 Ag
0.259 0.277 0.278 0.301 0.328 0.337 0.340 0.347
6 B1g 8 B2u 7 B1g 3 B1u 9 B3u 8 B1g 10 Ag 9 B2u
0.370 0.375 0.376 0.380 0.423 0.435 0.442 0.482
3 B2g 11 Ag 3 B3g 4 B1u 10 B3u 12 Ag 3 Au 11 B3u
0.489 0.497 0.504 0.506 0.511 0.530 0.532 0.578
10 B2u 9 B1g 11 B2u 4 B2g 4 B3g 13 Ag 12 B3u 5 B1u
0.579 0.581 0.614 0.622 0.644 0.648 0.683 0.704
10 B1g 12 B2u 11 B1g 14 Ag 13 B3u 13 B2u 6 B1u 4 Au
0.707 0.722 0.739 0.757 0.823 0.841 0.892 0.899
5 B2g 12 B1g 5 B3g 5 Au 14 B3u 13 B1g 6 B3g 6 B2g
0.902 0.939 0.963 0.993 1.014 1.102 1.132 1.172
14 B2u 15 B2u 14 B1g 15 B3u 15 Ag 16 Ag 15 B1g 17 Ag
1.199 1.253 1.303 1.309 1.317 1.398 1.402 1.434
6 Au 7 B1u 8 B1u 16 B3u 16 B2u 18 Ag 17 B3u 19 Ag
1.445 1.467 1.516 1.532 1.562 1.579 1.623 1.627
17 B2u 16 B1g 7 B2g 20 Ag 7 B3g 17 B1g 8 B2g 18 B3u
1.649 1.695 1.714 1.752 1.811 1.898 1.912 1.938
18 B2u 8 B3g 7 Au 19 B3u 9 B1u 18 B1g 19 B2u 21 Ag
1.973 2.010 2.010 2.028 2.109 2.130 2.229 2.368
20 B3u 8 Au 19 B1g 9 B2g 20 B2u 9 B3g 22 Ag 20 B1g
2.437 2.451 2.465 2.473 2.475 2.621 2.719 3.175
9 Au 21 B3u 21 B2u 23 Ag 22 B2u 22 B3u 21 B1g 22 B1g
3.282 3.337 4.095
23 B3u 23 B2u 23 B1g
--------------------------------------------------------------
Ground-State Mulliken Net Atomic Charges
Atom Charge (a.u.) Spin (a.u.)
--------------------------------------------------------
1 C 0.394407 0.522123
2 C 0.394407 0.522123
3 C 0.394407 0.522123
4 C 0.394407 0.522123
5 H -0.394407 -0.022123
6 H -0.394407 -0.022123
7 H -0.394407 -0.022123
8 H -0.394407 -0.022123
--------------------------------------------------------
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 -20.8586 XY -0.0000 YY -22.7818
XZ 0.0000 YZ 0.0000 ZZ -27.5729
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 -136.1035 XXXY 0.0000 XXYY -32.3209
XYYY 0.0000 YYYY -118.7372 XXXZ 0.0000
XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000
XXZZ -32.9757 XYZZ 0.0000 YYZZ -30.3434
XZZZ 0.0000 YZZZ -0.0000 ZZZZ -36.2460
-----------------------------------------------------------------
Archival summary:
1\1\compute-3-0.local\SP\ProcedureUnspecified\BasisUnspecified\44(3)\emonino\MonFeb110:03:052021MonFeb110:03:052021\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\C\H,1,1.07604\C,1,1.34416,2,135.082\H,3,1.07604,1,135.082,2,-0,0\C,3,1.56497,1,90,2,180,0\H,5,1.07604,3,134.918,1,180,0\C,5,1.34416,3,90,1,-0,0\H,7,1.07604,5,135.082,3,180,0\\\@
Total job time: 88.02s(wall), 84.31s(cpu)
Mon Feb 1 10:03:05 2021
*************************************************************
* *
* Thank you very much for using Q-Chem. Have a nice day. *
* *
*************************************************************

31
SF-TDDFT/m06-2x/AVQZ/CBD_sf_td_m06_2x_avqz.inp Normal file
View File

@ -0,0 +1,31 @@
$comment
SF-M06-2X
$end
$molecule
0 3
C -1.47868321 -1.27004715 0.00000000
C 1.47868321 -1.27004715 0.00000000
C -1.47868321 1.27004715 0.00000000
C 1.47868321 1.27004715 0.00000000
H -2.91448237 -2.70994518 -0.00000000
H 2.91448237 -2.70994518 0.00000000
H -2.91448237 2.70994518 0.00000000
H 2.91448237 2.70994518 -0.00000000
$end
$rem
JOBTYPE = sp
METHOD = M06-2X
BASIS = aug-cc-pVQZ
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
CIS_TRIPLETS = TRUE
RPA = FALSE
$end

299
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@ -0,0 +1,299 @@
Running Job 1 of 1 AVQZ/CBD_sf_td_m06_2x_avqz.inp
qchem AVQZ/CBD_sf_td_m06_2x_avqz.inp_17057.0 /mnt/beegfs/tmpdir/qchem17057/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s AVQZ/CBD_sf_td_m06_2x_avqz.inp_17057.0 /mnt/beegfs/tmpdir/qchem17057/
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 Feb 1 10:23:07 2021
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem17057//
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-M06-2X
$end
$molecule
0 3
C -1.47868321 -1.27004715 0.00000000
C 1.47868321 -1.27004715 0.00000000
C -1.47868321 1.27004715 0.00000000
C 1.47868321 1.27004715 0.00000000
H -2.91448237 -2.70994518 -0.00000000
H 2.91448237 -2.70994518 0.00000000
H -2.91448237 2.70994518 0.00000000
H 2.91448237 2.70994518 -0.00000000
$end
$rem
JOBTYPE = sp
METHOD = M06-2X
BASIS = aug-cc-pVQZ
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
CIS_TRIPLETS = TRUE
RPA = FALSE
$end
--------------------------------------------------------------
----------------------------------------------------------------
Standard Nuclear Orientation (Angstroms)
I Atom X Y Z
----------------------------------------------------------------
1 C 1.4786832100 1.2700471500 -0.0000000000
2 C -1.4786832100 1.2700471500 0.0000000000
3 C 1.4786832100 -1.2700471500 -0.0000000000
4 C -1.4786832100 -1.2700471500 0.0000000000
5 H 2.9144823700 2.7099451800 -0.0000000000
6 H -2.9144823700 2.7099451800 0.0000000000
7 H 2.9144823700 -2.7099451800 -0.0000000000
8 H -2.9144823700 -2.7099451800 0.0000000000
----------------------------------------------------------------
Molecular Point Group D2h NOp = 8
Largest Abelian Subgroup D2h NOp = 8
Nuclear Repulsion Energy = 52.30311973 hartrees
There are 15 alpha and 13 beta electrons
Requested basis set is aug-cc-pVQZ
There are 136 shells and 504 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) 2.957366
C ( 3) 2.540094 3.898473
C ( 4) 3.898473 2.540094 2.957366
H ( 5) 2.033427 4.623117 4.231059 5.927921
H ( 6) 4.623117 2.033427 5.927921 4.231059 5.828965
H ( 7) 4.231059 5.927921 2.033427 4.623117 5.419890 7.959400
H ( 8) 5.927921 4.231059 4.623117 2.033427 7.959400 5.419890
H ( 7)
H ( 8) 5.828965
A cutoff of 1.0D-12 yielded 7720 shell pairs
There are 105568 function pairs ( 171016 Cartesian)
Smallest overlap matrix eigenvalue = 3.74E-05
Scale SEOQF with 1.000000e-01/1.000000e-01/1.000000e-01
Standard Electronic Orientation quadrupole field applied
Nucleus-field energy = 0.0000000080 hartrees
Guess from superposition of atomic densities
Warning: Energy on first SCF cycle will be non-variational
SAD guess density has 28.000000 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: 0.5400 Hartree-Fock + 1.0000 M06-2X
Correlation: 1.0000 M06-2X
Using SG-3 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 -152.4664951920 7.63e-04
2 -153.2630429750 7.81e-04
3 -153.3457365466 5.16e-04
4 -153.4074118416 8.95e-05
5 -153.4099422880 2.99e-05
6 -153.4108519253 2.59e-05
7 -153.4114524168 2.66e-05
8 -153.4066969866 2.22e-05
9 -153.4053293962 2.06e-05
10 -153.4041087979 1.41e-05
11 -153.4006592748 5.88e-05
12 -153.4014302716 4.99e-05
13 -153.4013655578 5.05e-05
14 -153.4017146522 4.77e-05
15 -153.4017436312 4.79e-05
16 -153.4018516696 4.74e-05
17 -153.4015287671 5.08e-05
18 -153.4014290354 5.07e-05
19 -153.4015452554 4.85e-05
20 -153.4014296515 4.97e-05
21 -153.4015441216 4.70e-05
22 -153.4015486811 4.91e-05
23 -153.4022707269 3.83e-05
24 -153.4023384568 3.83e-05
25 -153.4037389501 2.72e-05
26 -153.4022731853 2.85e-05
27 -153.3997374669 5.09e-05
28 -153.3998857016 5.07e-05
29 -153.4003091735 4.97e-05
30 -153.4002834138 4.94e-05
31 -153.3998843985 5.43e-05
32 -153.3996944067 5.62e-05
33 -153.3995893939 5.72e-05
34 -153.3996892292 5.62e-05
35 -153.3992408465 6.05e-05
36 -153.3993911579 5.91e-05
37 -153.3993940987 5.89e-05
38 -153.3998599548 5.37e-05
39 -153.3998137414 5.44e-05
40 -153.3976356338 7.62e-05
41 -153.4058531945 6.59e-05
42 -153.4010309187 4.30e-05
43 -153.4011394040 4.21e-05
44 -153.4012547840 3.98e-05
45 -153.4012574155 3.98e-05
46 -153.4012422436 3.99e-05
47 -153.4011065662 4.07e-05
48 -153.4014599390 3.89e-05
49 -153.4020474150 3.91e-05
50 -153.4021360841 3.88e-05
51 -153.4021219078 3.86e-05
52 -153.4020867932 3.85e-05
53 -153.4020614118 3.87e-05
54 -153.4016655533 3.93e-05
55 -153.4016673067 3.93e-05
56 -153.4022233268 4.00e-05
57 -153.4020477330 3.77e-05
58 -153.4024948719 3.58e-05
59 -153.4021188322 3.88e-05
60 -153.4022930315 3.80e-05
61 -153.4023530092 3.71e-05
62 -153.4023274334 3.75e-05
63 -153.4034484921 3.24e-05
64 -153.4032745420 2.51e-05
65 -153.4030991199 2.52e-05
66 -153.4022841959 2.92e-05
67 -153.4023634565 2.89e-05
68 -153.4023600627 2.88e-05
69 -153.4026306159 2.68e-05
70 -153.4024282360 2.59e-05
71 -153.4026339053 2.53e-05
72 -153.4014732159 3.33e-05
73 -153.4032177386 4.03e-05
74 -153.4027865030 3.74e-05
75 -153.4031424987 4.15e-05
76 -153.4028040513 4.05e-05
77 -153.4026099376 4.03e-05
78 -153.4039329065 4.54e-05
79 -153.4039414897 5.11e-05
80 -153.4038875846 5.12e-05
81 -153.4038633815 5.11e-05
82 -153.4035701306 4.66e-05
83 -153.4036181348 4.81e-05
84 -153.4038693193 5.16e-05
85 -153.4039013693 5.29e-05
86 -153.4037709425 4.96e-05
87 -153.4031015982 4.63e-05
88 -153.4029416579 2.69e-05
89 -153.4038610351 2.96e-05
90 -153.4027637810 3.05e-05
91 -153.4027707344 1.85e-05
92 -153.4025493385 1.52e-05
93 -153.4012500218 2.07e-05
94 -153.4064957349 8.33e-05
95 -153.4068556220 9.41e-05
96 -153.4062725935 8.67e-05
97 -153.4062031878 8.55e-05
98 -153.4056959576 7.76e-05
99 -153.4053919492 7.25e-05
100 -153.4059272578 8.15e-05
gen_scfman_exception: SCF failed to converge
Q-Chem fatal error occurred in module libgscf/gen_scfman/gen_scfman_main.C, line 183:
Error in gen_scfman
Please submit a crash report at q-chem.com/reporter

31
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View File

@ -0,0 +1,31 @@
$comment
SF-M06-2X
$end
$molecule
0 3
C -0.78248546 -0.67208001 0.00000000
C 0.78248546 -0.67208001 0.00000000
C -0.78248546 0.67208001 0.00000000
C 0.78248546 0.67208001 0.00000000
H -1.54227765 -1.43404123 -0.00000000
H 1.54227765 -1.43404123 0.00000000
H -1.54227765 1.43404123 0.00000000
H 1.54227765 1.43404123 -0.00000000
$end
$rem
JOBTYPE = sp
METHOD = M06-2X
BASIS = aug-cc-pVTZ
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
CIS_TRIPLETS = TRUE
RPA = FALSE
$end

589
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@ -0,0 +1,589 @@
Running Job 1 of 1 AVTZ/CBD_sf_td_m06_2x_avtz.inp
qchem AVTZ/CBD_sf_td_m06_2x_avtz.inp_16751.0 /mnt/beegfs/tmpdir/qchem16751/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s AVTZ/CBD_sf_td_m06_2x_avtz.inp_16751.0 /mnt/beegfs/tmpdir/qchem16751/
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 Feb 1 10:03:07 2021
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem16751//
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-M06-2X
$end
$molecule
0 3
C -0.78248546 -0.67208001 0.00000000
C 0.78248546 -0.67208001 0.00000000
C -0.78248546 0.67208001 0.00000000
C 0.78248546 0.67208001 0.00000000
H -1.54227765 -1.43404123 -0.00000000
H 1.54227765 -1.43404123 0.00000000
H -1.54227765 1.43404123 0.00000000
H 1.54227765 1.43404123 -0.00000000
$end
$rem
JOBTYPE = sp
METHOD = M06-2X
BASIS = aug-cc-pVTZ
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
CIS_TRIPLETS = TRUE
RPA = FALSE
$end
--------------------------------------------------------------
----------------------------------------------------------------
Standard Nuclear Orientation (Angstroms)
I Atom X Y Z
----------------------------------------------------------------
1 C 0.7824854600 0.6720800100 -0.0000000000
2 C -0.7824854600 0.6720800100 0.0000000000
3 C 0.7824854600 -0.6720800100 -0.0000000000
4 C -0.7824854600 -0.6720800100 0.0000000000
5 H 1.5422776500 1.4340412300 -0.0000000000
6 H -1.5422776500 1.4340412300 0.0000000000
7 H 1.5422776500 -1.4340412300 -0.0000000000
8 H -1.5422776500 -1.4340412300 0.0000000000
----------------------------------------------------------------
Molecular Point Group D2h NOp = 8
Largest Abelian Subgroup D2h NOp = 8
Nuclear Repulsion Energy = 98.83857161 hartrees
There are 15 alpha and 13 beta electrons
Requested basis set is aug-cc-pVTZ
There are 92 shells and 276 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) 1.564971
C ( 3) 1.344160 2.062983
C ( 4) 2.062983 1.344160 1.564971
H ( 5) 1.076043 2.446448 2.238980 3.136920
H ( 6) 2.446448 1.076043 3.136920 2.238980 3.084555
H ( 7) 2.238980 3.136920 1.076043 2.446448 2.868082 4.211933
H ( 8) 3.136920 2.238980 2.446448 1.076043 4.211933 2.868082
H ( 7)
H ( 8) 3.084555
A cutoff of 1.0D-12 yielded 4260 shell pairs
There are 38516 function pairs ( 51904 Cartesian)
Smallest overlap matrix eigenvalue = 3.19E-06
Scale SEOQF with 1.000000e-01/1.000000e-01/1.000000e-01
Standard Electronic Orientation quadrupole field applied
Nucleus-field energy = 0.0000000022 hartrees
Guess from superposition of atomic densities
Warning: Energy on first SCF cycle will be non-variational
SAD guess density has 28.000000 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: 0.5400 Hartree-Fock + 1.0000 M06-2X
Correlation: 1.0000 M06-2X
Using SG-3 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 -155.7339796787 1.22e-02
2 -154.5650556618 1.06e-03
3 -154.5807382302 8.66e-04
4 -154.6094591823 8.30e-05
5 -154.6097814106 1.41e-05
6 -154.6097923453 3.87e-06
7 -154.6097935902 9.02e-07
8 -154.6097937599 2.09e-07
9 -154.6097937381 3.35e-08
10 -154.6097937264 4.47e-09
11 -154.6097937712 4.86e-09
12 -154.6097937060 1.30e-09
13 -154.6097937379 1.76e-09
14 -154.6097938036 4.05e-09
15 -154.6097937511 2.48e-09
16 -154.6097937510 1.30e-09
17 -154.6097937241 1.70e-09
18 -154.6097937131 1.61e-09
19 -154.6097937285 1.65e-09
20 -154.6097937147 1.33e-09
21 -154.6097937398 1.70e-09
22 -154.6097937027 1.44e-09
23 -154.6097937612 1.84e-09
24 -154.6097937773 4.60e-09
25 -154.6097937600 2.68e-09
26 -154.6097936919 2.53e-09
27 -154.6097936802 2.14e-09
28 -154.6097937262 2.09e-09
29 -154.6097937218 7.85e-10 Convergence criterion met
---------------------------------------
SCF time: CPU 582.01s wall 582.00s
<S^2> = 2.005294811
SCF energy in the final basis set = -154.6097937218
Total energy in the final basis set = -154.6097937218
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 0.008223 0.000790
2 0 20 0.002224 0.000488
3 0 20 0.001370 0.000538
4 1 19 0.001266 0.000583
5 8 12 0.001756 0.000676
6 11 9 0.000399 0.000164
7 13 7 0.000092 0.000038
8 17 3 0.000020 0.000008
9 19 1 0.000009 0.000002
10 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) = -1.8515
Total energy for state 1: -154.67783353 au
<S**2> : 0.0288
S( 1) --> S( 2) amplitude = 0.1683 alpha
S( 2) --> S( 1) amplitude = 0.9690 alpha
Excited state 2: excitation energy (eV) = -0.3898
Total energy for state 2: -154.62411990 au
<S**2> : 2.0140
S( 1) --> S( 1) amplitude = 0.6962 alpha
S( 2) --> S( 2) amplitude = 0.6832 alpha
S( 2) --> V( 12) amplitude = -0.1707 alpha
Excited state 3: excitation energy (eV) = 0.9194
Total energy for state 3: -154.57600515 au
<S**2> : 0.0174
S( 1) --> S( 1) amplitude = 0.7015 alpha
S( 2) --> S( 2) amplitude = -0.6958 alpha
Excited state 4: excitation energy (eV) = 2.5055
Total energy for state 4: -154.51771856 au
<S**2> : 0.0396
S( 1) --> S( 2) amplitude = 0.9455 alpha
S( 1) --> V( 12) amplitude = -0.2118 alpha
S( 2) --> S( 1) amplitude = -0.1979 alpha
Excited state 5: excitation energy (eV) = 3.1664
Total energy for state 5: -154.49343094 au
<S**2> : 1.0074
S( 2) --> V( 1) amplitude = 0.9555 alpha
S( 2) --> V( 7) amplitude = -0.1735 alpha
S( 2) --> V( 14) amplitude = -0.1983 alpha
Excited state 6: excitation energy (eV) = 3.4204
Total energy for state 6: -154.48409567 au
<S**2> : 1.0153
D( 13) --> S( 1) amplitude = -0.7941
S( 2) --> V( 2) amplitude = 0.5090 alpha
S( 2) --> V( 8) amplitude = -0.2197 alpha
S( 2) --> V( 20) amplitude = -0.1733 alpha
Excited state 7: excitation energy (eV) = 3.5645
Total energy for state 7: -154.47880094 au
<S**2> : 1.0100
D( 13) --> S( 1) amplitude = 0.5713
S( 2) --> V( 2) amplitude = 0.7616 alpha
S( 2) --> V( 8) amplitude = -0.2363 alpha
Excited state 8: excitation energy (eV) = 3.7021
Total energy for state 8: -154.47374483 au
<S**2> : 1.0085
S( 2) --> V( 3) amplitude = 0.9453 alpha
S( 2) --> V( 9) amplitude = 0.2840 alpha
Excited state 9: excitation energy (eV) = 3.8128
Total energy for state 9: -154.46967448 au
<S**2> : 1.0076
D( 12) --> S( 1) amplitude = 0.5914
S( 2) --> V( 11) amplitude = 0.5667 alpha
S( 2) --> V( 21) amplitude = -0.5305 alpha
Excited state 10: excitation energy (eV) = 3.9367
Total energy for state 10: -154.46512309 au
<S**2> : 1.0068
S( 2) --> V( 5) amplitude = 0.9918 alpha
Excited state 11: excitation energy (eV) = 4.3530
Total energy for state 11: -154.44982336 au
<S**2> : 1.0072
S( 2) --> V( 1) amplitude = 0.1927 alpha
S( 2) --> V( 6) amplitude = 0.4266 alpha
S( 2) --> V( 7) amplitude = 0.8543 alpha
S( 2) --> V( 22) amplitude = 0.1751 alpha
Excited state 12: excitation energy (eV) = 4.4436
Total energy for state 12: -154.44649385 au
<S**2> : 1.0086
S( 2) --> V( 4) amplitude = 0.9286 alpha
S( 2) --> V( 13) amplitude = 0.3195 alpha
Excited state 13: excitation energy (eV) = 4.7424
Total energy for state 13: -154.43551523 au
<S**2> : 1.0074
S( 2) --> V( 6) amplitude = 0.8874 alpha
S( 2) --> V( 7) amplitude = -0.4398 alpha
Excited state 14: excitation energy (eV) = 4.9618
Total energy for state 14: -154.42744936 au
<S**2> : 1.0094
S( 2) --> V( 2) amplitude = 0.3552 alpha
S( 2) --> V( 8) amplitude = 0.7332 alpha
S( 2) --> V( 15) amplitude = -0.1732 alpha
S( 2) --> V( 20) amplitude = 0.5071 alpha
Excited state 15: excitation energy (eV) = 5.2093
Total energy for state 15: -154.41835566 au
<S**2> : 1.0025
S( 2) --> V( 10) amplitude = 0.9839 alpha
Excited state 16: excitation energy (eV) = 5.2565
Total energy for state 16: -154.41662054 au
<S**2> : 1.0159
D( 10) --> S( 1) amplitude = -0.5022
D( 13) --> S( 2) amplitude = -0.8279
D( 13) --> V( 12) amplitude = 0.1905
Excited state 17: excitation energy (eV) = 5.3639
Total energy for state 17: -154.41267224 au
<S**2> : 1.0319
D( 11) --> S( 1) amplitude = -0.9617
Excited state 18: excitation energy (eV) = 5.4275
Total energy for state 18: -154.41033592 au
<S**2> : 1.0103
S( 1) --> V( 1) amplitude = 0.9334 alpha
S( 1) --> V( 7) amplitude = -0.1801 alpha
S( 1) --> V( 14) amplitude = -0.2005 alpha
Excited state 19: excitation energy (eV) = 5.4744
Total energy for state 19: -154.40861461 au
<S**2> : 1.0049
S( 2) --> S( 2) amplitude = 0.2128 alpha
S( 2) --> V( 12) amplitude = 0.9626 alpha
Excited state 20: excitation energy (eV) = 5.5529
Total energy for state 20: -154.40573004 au
<S**2> : 1.0075
S( 2) --> V( 3) amplitude = -0.2742 alpha
S( 2) --> V( 9) amplitude = 0.9132 alpha
S( 2) --> V( 16) amplitude = 0.1947 alpha
S( 2) --> V( 24) amplitude = 0.1624 alpha
---------------------------------------------------
SETman timing summary (seconds)
CPU time 607.17s
System time 0.00s
Wall time 613.06s
--------------------------------------------------------------
Orbital Energies (a.u.) and Symmetries
--------------------------------------------------------------
Alpha MOs, Unrestricted
-- Occupied --
-10.563 -10.563 -10.562 -10.562 -0.993 -0.782 -0.706 -0.605
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag
-0.599 -0.469 -0.469 -0.462 -0.385 -0.277 -0.193
2 B1g 3 B3u 4 Ag 1 B1u 3 B2u 1 B2g 1 B3g
-- Virtual --
-0.002 0.006 0.008 0.025 0.058 0.058 0.068 0.069
5 Ag 4 B3u 4 B2u 3 B1g 6 Ag 2 B1u 1 Au 7 Ag
0.071 0.073 0.076 0.078 0.097 0.098 0.099 0.105
5 B3u 2 B2g 5 B2u 2 B3g 4 B1g 6 B3u 6 B2u 8 Ag
0.114 0.127 0.154 0.167 0.183 0.185 0.216 0.216
2 Au 5 B1g 7 B3u 8 B3u 7 B2u 9 Ag 8 B2u 6 B1g
0.226 0.239 0.251 0.258 0.268 0.271 0.273 0.280
3 B1u 10 Ag 7 B1g 9 B3u 11 Ag 9 B2u 3 B2g 3 B3g
0.286 0.293 0.305 0.318 0.341 0.342 0.348 0.354
8 B1g 4 B1u 10 B3u 12 Ag 3 Au 4 B3g 4 B2g 10 B2u
0.363 0.366 0.384 0.393 0.402 0.412 0.415 0.417
13 Ag 11 B3u 9 B1g 12 B3u 11 B2u 14 Ag 12 B2u 5 B1u
0.426 0.437 0.438 0.441 0.454 0.500 0.503 0.509
10 B1g 13 B3u 13 B2u 4 Au 6 B1u 5 B2g 11 B1g 5 Au
0.516 0.518 0.558 0.572 0.597 0.624 0.627 0.655
12 B1g 5 B3g 14 B3u 13 B1g 15 Ag 16 Ag 14 B2u 15 B2u
0.657 0.658 0.664 0.674 0.703 0.712 0.739 0.774
6 B2g 14 B1g 15 B3u 6 B3g 17 Ag 16 B3u 6 Au 7 B1u
0.774 0.777 0.792 0.826 0.831 0.838 0.839 0.841
15 B1g 16 B2u 8 B1u 17 B3u 18 Ag 7 B3g 7 B2g 17 B2u
0.844 0.855 0.891 0.901 0.909 0.926 0.946 0.948
16 B1g 19 Ag 20 Ag 9 B1u 8 B2g 8 B3g 18 B3u 18 B2u
0.957 0.986 0.988 0.996 1.011 1.015 1.038 1.048
17 B1g 21 Ag 19 B3u 19 B2u 10 B1u 7 Au 22 Ag 18 B1g
1.057 1.069 1.074 1.092 1.100 1.124 1.133 1.139
20 B2u 8 Au 20 B3u 9 B2g 9 B3g 19 B1g 10 B3g 10 B2g
1.144 1.170 1.204 1.213 1.240 1.263 1.269 1.285
21 B3u 21 B2u 11 B1u 20 B1g 23 Ag 22 B3u 21 B1g 24 Ag
1.299 1.317 1.336 1.378 1.399 1.399 1.406 1.426
9 Au 22 B2u 23 B2u 25 Ag 23 B3u 12 B1u 10 Au 11 B3g
1.437 1.516 1.528 1.533 1.554 1.565 1.620 1.622
11 B2g 22 B1g 24 B3u 13 B1u 26 Ag 24 B2u 11 Au 25 B2u
1.632 1.643 1.664 1.691 1.701 1.703 1.738 1.755
25 B3u 12 B2g 27 Ag 23 B1g 12 B3g 14 B1u 24 B1g 26 B3u
1.773 1.785 1.803 1.803 1.833 1.867 1.896 1.898
13 B2g 13 B3g 26 B2u 25 B1g 28 Ag 27 B3u 27 B2u 26 B1g
1.921 1.962 1.971 2.027 2.046 2.055 2.127 2.146
12 Au 29 Ag 14 B2g 28 B3u 14 B3g 28 B2u 13 Au 29 B2u
2.158 2.185 2.217 2.226 2.366 2.472 2.479 2.600
14 Au 27 B1g 28 B1g 29 B3u 30 Ag 15 B1u 30 B2u 29 B1g
2.679 2.698 2.745 2.775 2.817 2.824 2.868 2.876
31 Ag 30 B3u 30 B1g 15 B2g 32 Ag 16 B1u 17 B1u 15 B3g
2.904 2.912 2.948 2.969 3.014 3.014 3.022 3.102
33 Ag 31 B3u 15 Au 18 B1u 32 B3u 31 B2u 34 Ag 16 B2g
3.147 3.177 3.179 3.188 3.224 3.229 3.233 3.236
32 B2u 35 Ag 19 B1u 16 B3g 31 B1g 17 B3g 36 Ag 33 B3u
3.280 3.306 3.311 3.361 3.420 3.428 3.444 3.452
33 B2u 17 B2g 20 B1u 18 B2g 32 B1g 37 Ag 34 B2u 18 B3g
3.453 3.503 3.530 3.535 3.583 3.586 3.612 3.635
34 B3u 19 B2g 35 B3u 33 B1g 16 Au 38 Ag 17 Au 35 B2u
3.690 3.697 3.709 3.718 3.725 3.745 3.812 3.827
36 B3u 19 B3g 39 Ag 36 B2u 20 B2g 34 B1g 37 B3u 20 B3g
3.842 3.858 3.861 3.910 3.939 3.943 4.001 4.006
40 Ag 38 B3u 35 B1g 37 B2u 18 Au 21 B1u 19 Au 38 B2u
4.086 4.115 4.184 4.205 4.229 4.231 4.232 4.269
36 B1g 39 B3u 39 B2u 37 B1g 21 B2g 40 B3u 20 Au 40 B2u
4.306 4.402 4.473 4.487 4.538 4.631 4.647 4.659
38 B1g 41 Ag 22 B1u 21 B3g 22 B2g 42 Ag 21 Au 39 B1g
4.660 4.690 4.742 4.753 4.757 4.846 4.985 5.071
22 B3g 23 B1u 41 B3u 41 B2u 22 Au 40 B1g 43 Ag 42 B3u
5.072 5.116 5.244 5.251 5.296 5.299 5.395 5.553
23 B2g 23 B3g 41 B1g 42 B2u 44 Ag 42 B1g 43 B2u 45 Ag
5.629 5.656 5.741 5.918 5.950 6.245 6.438 6.467
43 B3u 44 B3u 23 Au 44 B2u 43 B1g 45 B3u 45 B2u 44 B1g
7.146 14.093 16.281 16.705 16.738
45 B1g 46 Ag 46 B3u 46 B1g 46 B2u
Beta MOs, Unrestricted
-- Occupied --
-10.560 -10.560 -10.559 -10.559 -0.970 -0.756 -0.682 -0.590
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag
-0.585 -0.459 -0.449 -0.382 -0.372
2 B1g 3 B3u 4 Ag 1 B1u 3 B2u
-- Virtual --
-0.078 -0.015 0.005 0.014 0.019 0.035 0.044 0.060
1 B2g 1 B3g 5 Ag 4 B3u 4 B2u 3 B1g 2 B1u 6 Ag
0.066 0.076 0.079 0.080 0.096 0.097 0.099 0.101
7 Ag 5 B3u 5 B2u 2 B2g 1 Au 2 B3g 4 B1g 8 Ag
0.105 0.109 0.141 0.148 0.160 0.170 0.171 0.193
6 B3u 6 B2u 5 B1g 7 B3u 7 B2u 8 B3u 2 Au 9 Ag
0.212 0.221 0.225 0.240 0.242 0.252 0.261 0.266
3 B1u 8 B2u 6 B1g 7 B1g 10 Ag 4 B1u 11 Ag 3 B2g
0.268 0.273 0.280 0.293 0.299 0.310 0.317 0.321
9 B3u 3 B3g 9 B2u 8 B1g 4 B3g 4 B2g 10 B3u 12 Ag
0.339 0.350 0.360 0.362 0.387 0.393 0.397 0.400
3 Au 10 B2u 13 Ag 11 B3u 12 B3u 4 Au 9 B1g 11 B2u
0.402 0.404 0.421 0.424 0.430 0.439 0.451 0.452
5 B1u 14 Ag 12 B2u 13 B3u 13 B2u 10 B1g 5 Au 6 B1u
0.473 0.477 0.488 0.513 0.542 0.544 0.577 0.609
5 B2g 11 B1g 5 B3g 12 B1g 13 B1g 14 B3u 15 Ag 16 Ag
0.616 0.625 0.626 0.626 0.638 0.643 0.684 0.708
14 B2u 15 B2u 6 B2g 14 B1g 15 B3u 6 B3g 17 Ag 16 B3u
0.731 0.762 0.778 0.781 0.781 0.808 0.810 0.815
6 Au 7 B1u 8 B1u 15 B1g 16 B2u 17 B3u 7 B3g 7 B2g
0.823 0.825 0.848 0.854 0.885 0.886 0.896 0.908
17 B2u 18 Ag 19 Ag 16 B1g 8 B2g 20 Ag 8 B3g 9 B1u
0.919 0.921 0.928 0.975 0.979 0.981 0.989 0.994
18 B2u 18 B3u 17 B1g 19 B2u 19 B3u 21 Ag 10 B1u 7 Au
1.021 1.039 1.050 1.056 1.065 1.096 1.105 1.110
22 Ag 18 B1g 20 B2u 8 Au 20 B3u 9 B2g 9 B3g 10 B3g
1.119 1.123 1.124 1.141 1.192 1.193 1.237 1.239
10 B2g 19 B1g 21 B3u 21 B2u 20 B1g 11 B1u 21 B1g 23 Ag
1.250 1.282 1.290 1.315 1.328 1.373 1.378 1.399
22 B3u 24 Ag 9 Au 22 B2u 23 B2u 25 Ag 10 Au 23 B3u
1.400 1.430 1.437 1.496 1.521 1.523 1.550 1.554
12 B1u 11 B3g 11 B2g 22 B1g 13 B1u 24 B3u 26 Ag 24 B2u
1.595 1.617 1.620 1.624 1.666 1.668 1.683 1.710
11 Au 25 B3u 25 B2u 12 B2g 27 Ag 23 B1g 12 B3g 14 B1u
1.741 1.766 1.776 1.781 1.792 1.806 1.839 1.858
24 B1g 26 B3u 13 B2g 13 B3g 25 B1g 26 B2u 28 Ag 27 B3u
1.873 1.885 1.904 1.950 1.975 2.020 2.031 2.056
12 Au 27 B2u 26 B1g 14 B2g 29 Ag 14 B3g 28 B3u 28 B2u
2.119 2.153 2.153 2.176 2.200 2.231 2.394 2.498
13 Au 14 Au 29 B2u 27 B1g 28 B1g 29 B3u 30 Ag 15 B1u
2.504 2.586 2.685 2.720 2.747 2.805 2.826 2.871
30 B2u 29 B1g 31 Ag 30 B3u 30 B1g 15 B2g 32 Ag 16 B1u
2.913 2.914 2.930 2.931 2.985 3.019 3.021 3.024
15 B3g 33 Ag 17 B1u 31 B3u 15 Au 31 B2u 18 B1u 32 B3u
3.029 3.159 3.160 3.211 3.216 3.222 3.231 3.256
34 Ag 16 B2g 32 B2u 35 Ag 31 B1g 19 B1u 16 B3g 36 Ag
3.263 3.269 3.318 3.345 3.349 3.383 3.436 3.451
17 B3g 33 B3u 33 B2u 20 B1u 17 B2g 18 B2g 37 Ag 32 B1g
3.451 3.459 3.473 3.522 3.558 3.571 3.584 3.592
34 B2u 34 B3u 18 B3g 19 B2g 35 B3u 33 B1g 38 Ag 16 Au
3.631 3.655 3.705 3.725 3.732 3.741 3.755 3.786
17 Au 35 B2u 36 B3u 19 B3g 39 Ag 36 B2u 34 B1g 20 B2g
3.834 3.861 3.862 3.863 3.864 3.939 3.965 3.997
37 B3u 35 B1g 20 B3g 40 Ag 38 B3u 37 B2u 21 B1u 18 Au
4.013 4.037 4.117 4.136 4.202 4.220 4.256 4.262
38 B2u 19 Au 36 B1g 39 B3u 39 B2u 37 B1g 40 B3u 21 B2g
4.287 4.288 4.334 4.423 4.478 4.542 4.546 4.639
40 B2u 20 Au 38 B1g 41 Ag 22 B1u 21 B3g 22 B2g 42 Ag
4.654 4.679 4.684 4.737 4.750 4.767 4.812 4.880
21 Au 22 B3g 39 B1g 23 B1u 41 B3u 41 B2u 22 Au 40 B1g
5.013 5.100 5.126 5.167 5.287 5.298 5.333 5.348
43 Ag 42 B3u 23 B2g 23 B3g 41 B1g 42 B2u 44 Ag 42 B1g
5.433 5.594 5.684 5.688 5.806 5.972 6.000 6.290
43 B2u 45 Ag 43 B3u 44 B3u 23 Au 44 B2u 43 B1g 45 B3u
6.475 6.516 7.182 14.096 16.285 16.717 16.750
45 B2u 44 B1g 45 B1g 46 Ag 46 B3u 46 B1g 46 B2u
--------------------------------------------------------------
Ground-State Mulliken Net Atomic Charges
Atom Charge (a.u.) Spin (a.u.)
--------------------------------------------------------
1 C -0.477926 0.472962
2 C -0.477926 0.472962
3 C -0.477926 0.472962
4 C -0.477926 0.472962
5 H 0.477926 0.027038
6 H 0.477926 0.027038
7 H 0.477926 0.027038
8 H 0.477926 0.027038
--------------------------------------------------------
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 -20.8593 XY 0.0000 YY -22.7609
XZ 0.0000 YZ 0.0000 ZZ -27.5481
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 -135.3020 XXXY 0.0000 XXYY -32.8368
XYYY 0.0000 YYYY -117.6906 XXXZ 0.0000
XXYZ -0.0000 XYYZ 0.0000 YYYZ 0.0000
XXZZ -32.9504 XYZZ 0.0000 YYZZ -30.2829
XZZZ 0.0000 YZZZ -0.0000 ZZZZ -35.7389
-----------------------------------------------------------------
Archival summary:
1\1\compute-3-0.local\SP\ProcedureUnspecified\BasisUnspecified\44(3)\emonino\MonFeb110:23:032021MonFeb110:23:032021\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\C\H,1,1.07604\C,1,1.34416,2,135.082\H,3,1.07604,1,135.082,2,-0,0\C,3,1.56497,1,90,2,180,0\H,5,1.07604,3,134.918,1,180,0\C,5,1.34416,3,90,1,-0,0\H,7,1.07604,5,135.082,3,180,0\\\@
Total job time: 1196.10s(wall), 1189.70s(cpu)
Mon Feb 1 10:23:03 2021
*************************************************************
* *
* Thank you very much for using Q-Chem. Have a nice day. *
* *
*************************************************************

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#!/bin/bash
#SBATCH --job-name=SF-M06-2X
#SBATCH --nodes=1
#SBATCH -n 8
#SBATCH -p q-chem
#g09 cbutadiene_opt.com
qchem AVQZ/CBD_sf_td_m06_2x_avqz.inp AVQZ/CBD_sf_td_m06_2x_avqz.log

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You are running Q-Chem version: 5.2.1
QCSCRATCH /mnt/beegfs/tmpdir should NOT be the same!
unset QCLOCALSCR ...
#
# job setting
#
local host: compute-3-0.local
current dir: /mnt/beegfs/emonino/CBD/SF-TDDFT/m06-2x
input file: AVDZ/CBD_sf_td_m06_2x_avdz.inp
output file: AVDZ/CBD_sf_td_m06_2x_avdz.log
nprocs : 0
nthreads : 1
#
# qchem installation setting
#
QC: /share/apps/common/q-chem/5.2.1
QCAUX: /share/apps/common/q-chem/5.2.1/qcaux
QCPROG: /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s
QCPROG_S: /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s
PARALLEL: -DSERIAL
QCMPI: seq
#
# qchem directory setting
#
qcrun: qchem16553
QCSCRATCH: /mnt/beegfs/tmpdir
QCLOCALSCR:
QCTMPDIR: /mnt/beegfs/tmpdir
QCFILEPREF: /mnt/beegfs/tmpdir/qchem16553
QCSAVEDIR:
workdirs: /mnt/beegfs/tmpdir/qchem16553
workdir0: /mnt/beegfs/tmpdir/qchem16553
partmpdirs =
#
# parallel setting
#
invalid QCMPI (seq) option
QCRSH: ssh
QCMPI: seq
QCMPIRUN:
QCMACHINEFILE: /mnt/beegfs/tmpdir/qchem16553/hostfile
#
# env setting
#
exported envs: QC QCAUX QCSCRATCH QCRUNNAME QCFILEPREF QCPROG QCPROG_S GUIFILE
remove work dirs /mnt/beegfs/tmpdir/qchem16553.0 -- /mnt/beegfs/tmpdir/qchem16553.-1
rm -rf /mnt/beegfs/tmpdir/qchem16553

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You are running Q-Chem version: 5.2.1
QCSCRATCH /mnt/beegfs/tmpdir should NOT be the same!
unset QCLOCALSCR ...
#
# job setting
#
local host: compute-3-0.local
current dir: /mnt/beegfs/emonino/CBD/SF-TDDFT/m06-2x
input file: AVTZ/CBD_sf_td_m06_2x_avtz.inp
output file: AVTZ/CBD_sf_td_m06_2x_avtz.log
nprocs : 0
nthreads : 1
#
# qchem installation setting
#
QC: /share/apps/common/q-chem/5.2.1
QCAUX: /share/apps/common/q-chem/5.2.1/qcaux
QCPROG: /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s
QCPROG_S: /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s
PARALLEL: -DSERIAL
QCMPI: seq
#
# qchem directory setting
#
qcrun: qchem16751
QCSCRATCH: /mnt/beegfs/tmpdir
QCLOCALSCR:
QCTMPDIR: /mnt/beegfs/tmpdir
QCFILEPREF: /mnt/beegfs/tmpdir/qchem16751
QCSAVEDIR:
workdirs: /mnt/beegfs/tmpdir/qchem16751
workdir0: /mnt/beegfs/tmpdir/qchem16751
partmpdirs =
#
# parallel setting
#
invalid QCMPI (seq) option
QCRSH: ssh
QCMPI: seq
QCMPIRUN:
QCMACHINEFILE: /mnt/beegfs/tmpdir/qchem16751/hostfile
#
# env setting
#
exported envs: QC QCAUX QCSCRATCH QCRUNNAME QCFILEPREF QCPROG QCPROG_S GUIFILE
remove work dirs /mnt/beegfs/tmpdir/qchem16751.0 -- /mnt/beegfs/tmpdir/qchem16751.-1
rm -rf /mnt/beegfs/tmpdir/qchem16751

49
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You are running Q-Chem version: 5.2.1
QCSCRATCH /mnt/beegfs/tmpdir should NOT be the same!
unset QCLOCALSCR ...
#
# job setting
#
local host: compute-3-0.local
current dir: /mnt/beegfs/emonino/CBD/SF-TDDFT/m06-2x
input file: AVQZ/CBD_sf_td_m06_2x_avqz.inp
output file: AVQZ/CBD_sf_td_m06_2x_avqz.log
nprocs : 0
nthreads : 1
#
# qchem installation setting
#
QC: /share/apps/common/q-chem/5.2.1
QCAUX: /share/apps/common/q-chem/5.2.1/qcaux
QCPROG: /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s
QCPROG_S: /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s
PARALLEL: -DSERIAL
QCMPI: seq
#
# qchem directory setting
#
qcrun: qchem17057
QCSCRATCH: /mnt/beegfs/tmpdir
QCLOCALSCR:
QCTMPDIR: /mnt/beegfs/tmpdir
QCFILEPREF: /mnt/beegfs/tmpdir/qchem17057
QCSAVEDIR:
workdirs: /mnt/beegfs/tmpdir/qchem17057
workdir0: /mnt/beegfs/tmpdir/qchem17057
partmpdirs =
#
# parallel setting
#
invalid QCMPI (seq) option
QCRSH: ssh
QCMPI: seq
QCMPIRUN:
QCMACHINEFILE: /mnt/beegfs/tmpdir/qchem17057/hostfile
#
# env setting
#
exported envs: QC QCAUX QCSCRATCH QCRUNNAME QCFILEPREF QCPROG QCPROG_S GUIFILE
remove work dirs /mnt/beegfs/tmpdir/qchem17057.0 -- /mnt/beegfs/tmpdir/qchem17057.-1
rm -rf /mnt/beegfs/tmpdir/qchem17057

32
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$comment
SF-wB97X-V
$end
$molecule
0 3
C -0.78248546 -0.67208001 0.00000000
C 0.78248546 -0.67208001 0.00000000
C -0.78248546 0.67208001 0.00000000
C 0.78248546 0.67208001 0.00000000
H -1.54227765 -1.43404123 -0.00000000
H 1.54227765 -1.43404123 0.00000000
H -1.54227765 1.43404123 0.00000000
H 1.54227765 1.43404123 -0.00000000
$end
$rem
JOBTYPE = sp
METHOD = wB97X-V
BASIS = 6-31+G*
SCF_CONVERGENCE = 9
THRESH = 12
PURECART = 1111
MAX_SCF_CYCLES = 100
MAX_CIS_CYCLES = 100
SPIN_FLIP = TRUE
UNRESTRICTED = TRUE
CIS_N_ROOTS = 20
CIS_SINGLETS = TRUE
CIS_TRIPLETS = TRUE
RPA = FALSE
$end

492
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Running Job 1 of 1 6-31+G_d/CBD_sf_td_wB97X_V_6_31G_d.inp
qchem 6-31+G_d/CBD_sf_td_wB97X_V_6_31G_d.inp_18903.0 /mnt/beegfs/tmpdir/qchem18903/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s 6-31+G_d/CBD_sf_td_wB97X_V_6_31G_d.inp_18903.0 /mnt/beegfs/tmpdir/qchem18903/
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 Feb 1 12:56:20 2021
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem18903//
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-wB97X-V
$end
$molecule
0 3
C -0.78248546 -0.67208001 0.00000000
C 0.78248546 -0.67208001 0.00000000
C -0.78248546 0.67208001 0.00000000
C 0.78248546 0.67208001 0.00000000
H -1.54227765 -1.43404123 -0.00000000
H 1.54227765 -1.43404123 0.00000000
H -1.54227765 1.43404123 0.00000000
H 1.54227765 1.43404123 -0.00000000
$end
$rem
JOBTYPE = sp
METHOD = wB97X-V
BASIS = 6-31+G*
SCF_CONVERGENCE = 9
THRESH = 12
PURECART = 1111
MAX_SCF_CYCLES = 100
MAX_CIS_CYCLES = 100
SPIN_FLIP = TRUE
UNRESTRICTED = TRUE
CIS_N_ROOTS = 20
CIS_SINGLETS = TRUE
CIS_TRIPLETS = TRUE
RPA = FALSE
$end
--------------------------------------------------------------
----------------------------------------------------------------
Standard Nuclear Orientation (Angstroms)
I Atom X Y Z
----------------------------------------------------------------
1 C 0.7824854600 0.6720800100 -0.0000000000
2 C -0.7824854600 0.6720800100 0.0000000000
3 C 0.7824854600 -0.6720800100 -0.0000000000
4 C -0.7824854600 -0.6720800100 0.0000000000
5 H 1.5422776500 1.4340412300 -0.0000000000
6 H -1.5422776500 1.4340412300 0.0000000000
7 H 1.5422776500 -1.4340412300 -0.0000000000
8 H -1.5422776500 -1.4340412300 0.0000000000
----------------------------------------------------------------
Molecular Point Group D2h NOp = 8
Largest Abelian Subgroup D2h NOp = 8
Nuclear Repulsion Energy = 98.83857161 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 6-31+G(d)
There are 28 shells and 80 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) 1.564971
C ( 3) 1.344160 2.062983
C ( 4) 2.062983 1.344160 1.564971
H ( 5) 1.076043 2.446448 2.238980 3.136920
H ( 6) 2.446448 1.076043 3.136920 2.238980 3.084555
H ( 7) 2.238980 3.136920 1.076043 2.446448 2.868082 4.211933
H ( 8) 3.136920 2.238980 2.446448 1.076043 4.211933 2.868082
H ( 7)
H ( 8) 3.084555
A cutoff of 1.0D-12 yielded 406 shell pairs
There are 3352 function pairs ( 3702 Cartesian)
Smallest overlap matrix eigenvalue = 2.41E-05
Scale SEOQF with 1.000000e-01/1.000000e-01/1.000000e-01
Standard Electronic Orientation quadrupole field applied
Nucleus-field energy = 0.0000000022 hartrees
Guess from superposition of atomic densities
Warning: Energy on first SCF cycle will be non-variational
SAD guess density has 28.000000 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: 0.1670 Hartree-Fock + 1.0000 wB97X-V + LR-HF
Correlation: 1.0000 wB97X-V
Using SG-2 standard quadrature grid
Nonlocal Correlation: VV10 with C = 0.0100 and b = 6.00 and scale = 1.00000
Grid used for NLC: SG-1 standard quadrature
-------------------------------------------------------
OpenMP BLAS3 based DFT computing Module
Release: version 1.0, May 2013, Q-Chem Inc. Pittsburgh
-------------------------------------------------------
-------------------------------------------------------
OpenMP BLAS3 based DFT computing Module
Release: version 1.0, May 2013, Q-Chem Inc. Pittsburgh
-------------------------------------------------------
-------------------------------------------------------
OpenMP BLAS3 based DFT computing Module
Release: version 1.0, May 2013, Q-Chem Inc. Pittsburgh
-------------------------------------------------------
A unrestricted SCF calculation will be
performed using DIIS
SCF converges when DIIS error is below 1.0e-09
---------------------------------------
Cycle Energy DIIS error
---------------------------------------
1 -155.7322827488 3.94e-02
2 -154.5653989662 2.07e-03
3 -154.5803980965 1.03e-03
4 -154.5839312849 2.30e-04
5 -154.5841735688 2.55e-05
6 -154.5841798053 7.63e-06
7 -154.5841804000 1.93e-06
8 -154.5841804383 3.71e-07
9 -154.5841804394 6.53e-08
10 -154.5841804398 1.47e-08
11 -154.5841804401 2.34e-09
12 -154.5841804398 3.73e-10 Convergence criterion met
---------------------------------------
SCF time: CPU 52.22s wall 53.00s
<S^2> = 2.004202210
SCF energy in the final basis set = -154.5841804398
Total energy in the final basis set = -154.5841804398
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 0.017412 0.001259
2 0 20 0.004888 0.000829
3 0 20 0.001792 0.000609
4 2 18 0.001586 0.000983
5 4 16 0.000318 0.000150
6 9 11 0.004830 0.002562
7 13 7 0.000941 0.000449
8 14 6 0.000842 0.000431
9 15 5 0.000246 0.000118
10 17 3 0.000053 0.000025
11 18 2 0.000011 0.000002
12 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) = -1.0505
Total energy for state 1: -154.62278545 au
<S**2> : 0.0134
S( 2) --> S( 1) amplitude = 0.9882 alpha
Excited state 2: excitation energy (eV) = 0.7600
Total energy for state 2: -154.55625213 au
<S**2> : 1.9871
S( 1) --> S( 1) amplitude = 0.6311 alpha
S( 2) --> S( 2) amplitude = 0.7531 alpha
S( 2) --> V( 12) amplitude = -0.1648 alpha
Excited state 3: excitation energy (eV) = 1.3263
Total energy for state 3: -154.53543986 au
<S**2> : 0.0281
S( 1) --> S( 1) amplitude = 0.7655 alpha
S( 2) --> S( 2) amplitude = -0.6258 alpha
Excited state 4: excitation energy (eV) = 3.1694
Total energy for state 4: -154.46770843 au
<S**2> : 0.0224
S( 1) --> S( 2) amplitude = 0.9699 alpha
S( 1) --> V( 12) amplitude = -0.2108 alpha
Excited state 5: excitation energy (eV) = 4.1363
Total energy for state 5: -154.43217354 au
<S**2> : 1.0109
D( 13) --> S( 1) amplitude = 0.9788
Excited state 6: excitation energy (eV) = 4.3906
Total energy for state 6: -154.42282863 au
<S**2> : 1.0090
S( 2) --> V( 2) amplitude = 0.9629 alpha
S( 2) --> V( 7) amplitude = 0.2205 alpha
Excited state 7: excitation energy (eV) = 4.3914
Total energy for state 7: -154.42280010 au
<S**2> : 1.0068
S( 2) --> V( 1) amplitude = 0.9233 alpha
S( 2) --> V( 8) amplitude = 0.2205 alpha
S( 2) --> V( 14) amplitude = 0.1720 alpha
S( 2) --> V( 16) amplitude = 0.2179 alpha
Excited state 8: excitation energy (eV) = 4.6218
Total energy for state 8: -154.41433091 au
<S**2> : 1.0110
S( 2) --> V( 3) amplitude = 0.9744 alpha
S( 2) --> V( 15) amplitude = 0.1502 alpha
Excited state 9: excitation energy (eV) = 5.0606
Total energy for state 9: -154.39820685 au
<S**2> : 1.0047
D( 11) --> S( 1) amplitude = -0.5467
S( 2) --> V( 9) amplitude = 0.6938 alpha
S( 2) --> V( 17) amplitude = -0.4614 alpha
Excited state 10: excitation energy (eV) = 5.2120
Total energy for state 10: -154.39264461 au
<S**2> : 1.0068
S( 2) --> V( 5) amplitude = 0.9972 alpha
Excited state 11: excitation energy (eV) = 5.3664
Total energy for state 11: -154.38697034 au
<S**2> : 1.0068
S( 2) --> V( 2) amplitude = -0.2121 alpha
S( 2) --> V( 7) amplitude = 0.9585 alpha
Excited state 12: excitation energy (eV) = 5.4087
Total energy for state 12: -154.38541586 au
<S**2> : 1.0101
S( 2) --> V( 4) amplitude = 0.9628 alpha
S( 2) --> V( 18) amplitude = 0.1952 alpha
Excited state 13: excitation energy (eV) = 5.8140
Total energy for state 13: -154.37052123 au
<S**2> : 1.0094
S( 2) --> V( 6) amplitude = 0.9848 alpha
Excited state 14: excitation energy (eV) = 5.9556
Total energy for state 14: -154.36531698 au
<S**2> : 1.0159
D( 12) --> S( 1) amplitude = 0.9854
Excited state 15: excitation energy (eV) = 6.0529
Total energy for state 15: -154.36173890 au
<S**2> : 1.0087
S( 2) --> V( 1) amplitude = -0.3048 alpha
S( 2) --> V( 8) amplitude = 0.8302 alpha
S( 2) --> V( 16) amplitude = 0.4040 alpha
S( 2) --> V( 22) amplitude = -0.1521 alpha
Excited state 16: excitation energy (eV) = 6.0750
Total energy for state 16: -154.36092794 au
<S**2> : 1.0121
D( 10) --> S( 1) amplitude = -0.4185
D( 13) --> S( 2) amplitude = 0.8818
D( 13) --> V( 12) amplitude = -0.1909
Excited state 17: excitation energy (eV) = 6.4643
Total energy for state 17: -154.34662093 au
<S**2> : 1.0037
D( 11) --> S( 1) amplitude = -0.8076
S( 2) --> V( 9) amplitude = -0.5520 alpha
Excited state 18: excitation energy (eV) = 6.5098
Total energy for state 18: -154.34494834 au
<S**2> : 1.0112
D( 10) --> S( 1) amplitude = -0.7314
D( 13) --> S( 2) amplitude = -0.3517
S( 1) --> V( 1) amplitude = 0.5103 alpha
Excited state 19: excitation energy (eV) = 6.5192
Total energy for state 19: -154.34460353 au
<S**2> : 1.0149
D( 10) --> S( 1) amplitude = 0.5157
D( 13) --> S( 2) amplitude = 0.2190
S( 1) --> V( 1) amplitude = 0.7433 alpha
S( 1) --> V( 8) amplitude = 0.1959 alpha
S( 1) --> V( 16) amplitude = 0.1648 alpha
S( 2) --> V( 11) amplitude = 0.1658 alpha
Excited state 20: excitation energy (eV) = 6.5371
Total energy for state 20: -154.34394659 au
<S**2> : 1.0044
S( 2) --> V( 10) amplitude = 0.9901 alpha
---------------------------------------------------
SETman timing summary (seconds)
CPU time 10.84s
System time 0.00s
Wall time 12.58s
--------------------------------------------------------------
Orbital Energies (a.u.) and Symmetries
--------------------------------------------------------------
Alpha MOs, Unrestricted
-- Occupied --
-10.303 -10.303 -10.302 -10.302 -1.024 -0.820 -0.748 -0.642
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag
-0.641 -0.510 -0.509 -0.505 -0.428 -0.321 -0.236
2 B1g 3 B3u 1 B1u 4 Ag 3 B2u 1 B2g 1 B3g
-- Virtual --
0.077 0.080 0.081 0.099 0.117 0.120 0.133 0.151
4 B3u 5 Ag 4 B2u 3 B1g 1 Au 2 B1u 6 Ag 2 B2g
0.154 0.156 0.160 0.168 0.217 0.217 0.235 0.238
7 Ag 5 B3u 2 B3g 5 B2u 4 B1g 2 Au 6 B3u 6 B2u
0.253 0.270 0.292 0.336 0.347 0.364 0.429 0.432
7 B3u 5 B1g 8 Ag 6 B1g 7 B2u 8 B3u 7 B1g 8 B2u
0.682 0.689 0.775 0.778 0.790 0.796 0.812 0.854
9 Ag 8 B1g 9 B3u 3 B1u 3 B2g 10 Ag 3 B3g 3 Au
0.872 0.933 0.953 0.966 1.024 1.040 1.120 1.126
9 B2u 11 Ag 9 B1g 10 B3u 10 B1g 10 B2u 11 B3u 12 Ag
1.177 1.291 1.326 1.379 1.389 1.452 1.601 1.665
11 B2u 12 B3u 11 B1g 4 B1u 12 B2u 5 B1u 4 B2g 4 B3g
1.717 1.744 1.835 1.998 2.118 2.119 2.180 2.353
13 Ag 12 B1g 14 Ag 13 B2u 13 B3u 5 B2g 15 Ag 4 Au
2.404 2.488 2.538 2.583 2.665 2.759 2.842 3.051
5 B3g 14 B3u 5 Au 14 B2u 15 B3u 13 B1g 15 B2u 14 B1g
3.138
15 B1g
Beta MOs, Unrestricted
-- Occupied --
-10.297 -10.297 -10.297 -10.296 -1.000 -0.791 -0.723 -0.634
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag
-0.627 -0.502 -0.493 -0.418 -0.417
2 B1g 3 B3u 4 Ag 3 B2u 1 B1u
-- Virtual --
-0.025 0.040 0.080 0.083 0.084 0.101 0.126 0.135
1 B2g 1 B3g 4 B3u 5 Ag 4 B2u 3 B1g 2 B1u 6 Ag
0.156 0.159 0.159 0.164 0.170 0.182 0.219 0.238
7 Ag 5 B3u 1 Au 2 B2g 5 B2u 2 B3g 4 B1g 6 B3u
0.242 0.269 0.270 0.274 0.296 0.348 0.360 0.369
6 B2u 7 B3u 2 Au 5 B1g 8 Ag 6 B1g 7 B2u 8 B3u
0.438 0.439 0.686 0.709 0.782 0.800 0.806 0.818
7 B1g 8 B2u 9 Ag 8 B1g 9 B3u 10 Ag 3 B1u 3 B2g
0.845 0.882 0.883 0.944 0.960 0.976 1.032 1.048
3 B3g 3 Au 9 B2u 11 Ag 9 B1g 10 B3u 10 B1g 10 B2u
1.129 1.134 1.189 1.301 1.332 1.396 1.415 1.493
11 B3u 12 Ag 11 B2u 12 B3u 11 B1g 12 B2u 4 B1u 5 B1u
1.637 1.699 1.727 1.756 1.850 2.027 2.136 2.152
4 B2g 4 B3g 13 Ag 12 B1g 14 Ag 13 B2u 13 B3u 5 B2g
2.210 2.388 2.438 2.505 2.572 2.593 2.685 2.789
15 Ag 4 Au 5 B3g 14 B3u 5 Au 14 B2u 15 B3u 13 B1g
2.859 3.061 3.148
15 B2u 14 B1g 15 B1g
--------------------------------------------------------------
Ground-State Mulliken Net Atomic Charges
Atom Charge (a.u.) Spin (a.u.)
--------------------------------------------------------
1 C -0.214417 0.525490
2 C -0.214417 0.525490
3 C -0.214417 0.525490
4 C -0.214417 0.525490
5 H 0.214417 -0.025490
6 H 0.214417 -0.025490
7 H 0.214417 -0.025490
8 H 0.214417 -0.025490
--------------------------------------------------------
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 -20.8496 XY -0.0000 YY -22.7309
XZ -0.0000 YZ 0.0000 ZZ -27.6834
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 -135.6702 XXXY -0.0000 XXYY -33.4122
XYYY -0.0000 YYYY -118.4171 XXXZ -0.0000
XXYZ -0.0000 XYYZ -0.0000 YYYZ -0.0000
XXZZ -33.3991 XYZZ 0.0000 YYZZ -30.8560
XZZZ -0.0000 YZZZ 0.0000 ZZZZ -37.2972
-----------------------------------------------------------------
Archival summary:
1\1\compute-3-0.local\SP\ProcedureUnspecified\6-31+G*\44(3)\emonino\MonFeb112:57:252021MonFeb112:57:252021\0\\#,ProcedureUnspecified,6-31+G*,\\0,3\C\H,1,1.07604\C,1,1.34416,2,135.082\H,3,1.07604,1,135.082,2,-0,0\C,3,1.56497,1,90,2,180,0\H,5,1.07604,3,134.918,1,180,0\C,5,1.34416,3,90,1,-0,0\H,7,1.07604,5,135.082,3,180,0\\\@
Total job time: 65.16s(wall), 63.17s(cpu)
Mon Feb 1 12:57:25 2021
*************************************************************
* *
* Thank you very much for using Q-Chem. Have a nice day. *
* *
*************************************************************

31
SF-TDDFT/wB97X-V/AVDZ/CBD_sf_td_wB97X_V_avdz.inp Normal file
View File

@ -0,0 +1,31 @@
$comment
SF-wB97X-V
$end
$molecule
0 3
C -0.78248546 -0.67208001 0.00000000
C 0.78248546 -0.67208001 0.00000000
C -0.78248546 0.67208001 0.00000000
C 0.78248546 0.67208001 0.00000000
H -1.54227765 -1.43404123 -0.00000000
H 1.54227765 -1.43404123 0.00000000
H -1.54227765 1.43404123 0.00000000
H 1.54227765 1.43404123 -0.00000000
$end
$rem
JOBTYPE = sp
METHOD = wB97X-V
BASIS = aug-cc-pVDZ
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
CIS_TRIPLETS = TRUE
RPA = FALSE
$end

510
SF-TDDFT/wB97X-V/AVDZ/CBD_sf_td_wB97X_V_avdz.log Normal file
View File

@ -0,0 +1,510 @@
Running Job 1 of 1 AVDZ/CBD_sf_td_wB97X_V_avdz.inp
qchem AVDZ/CBD_sf_td_wB97X_V_avdz.inp_19109.0 /mnt/beegfs/tmpdir/qchem19109/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s AVDZ/CBD_sf_td_wB97X_V_avdz.inp_19109.0 /mnt/beegfs/tmpdir/qchem19109/
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 Feb 1 12:58:50 2021
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem19109//
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-wB97X-V
$end
$molecule
0 3
C -0.78248546 -0.67208001 0.00000000
C 0.78248546 -0.67208001 0.00000000
C -0.78248546 0.67208001 0.00000000
C 0.78248546 0.67208001 0.00000000
H -1.54227765 -1.43404123 -0.00000000
H 1.54227765 -1.43404123 0.00000000
H -1.54227765 1.43404123 0.00000000
H 1.54227765 1.43404123 -0.00000000
$end
$rem
JOBTYPE = sp
METHOD = wB97X-V
BASIS = aug-cc-pVDZ
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
CIS_TRIPLETS = TRUE
RPA = FALSE
$end
--------------------------------------------------------------
----------------------------------------------------------------
Standard Nuclear Orientation (Angstroms)
I Atom X Y Z
----------------------------------------------------------------
1 C 0.7824854600 0.6720800100 -0.0000000000
2 C -0.7824854600 0.6720800100 0.0000000000
3 C 0.7824854600 -0.6720800100 -0.0000000000
4 C -0.7824854600 -0.6720800100 0.0000000000
5 H 1.5422776500 1.4340412300 -0.0000000000
6 H -1.5422776500 1.4340412300 0.0000000000
7 H 1.5422776500 -1.4340412300 -0.0000000000
8 H -1.5422776500 -1.4340412300 0.0000000000
----------------------------------------------------------------
Molecular Point Group D2h NOp = 8
Largest Abelian Subgroup D2h NOp = 8
Nuclear Repulsion Energy = 98.83857161 hartrees
There are 15 alpha and 13 beta electrons
Requested basis set is aug-cc-pVDZ
There are 56 shells and 128 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) 1.564971
C ( 3) 1.344160 2.062983
C ( 4) 2.062983 1.344160 1.564971
H ( 5) 1.076043 2.446448 2.238980 3.136920
H ( 6) 2.446448 1.076043 3.136920 2.238980 3.084555
H ( 7) 2.238980 3.136920 1.076043 2.446448 2.868082 4.211933
H ( 8) 3.136920 2.238980 2.446448 1.076043 4.211933 2.868082
H ( 7)
H ( 8) 3.084555
A cutoff of 1.0D-12 yielded 1596 shell pairs
There are 8396 function pairs ( 9496 Cartesian)
Smallest overlap matrix eigenvalue = 1.04E-05
Scale SEOQF with 1.000000e-01/1.000000e-01/1.000000e-01
Standard Electronic Orientation quadrupole field applied
Nucleus-field energy = 0.0000000022 hartrees
Guess from superposition of atomic densities
Warning: Energy on first SCF cycle will be non-variational
SAD guess density has 28.000000 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: 0.1670 Hartree-Fock + 1.0000 wB97X-V + LR-HF
Correlation: 1.0000 wB97X-V
Using SG-2 standard quadrature grid
Nonlocal Correlation: VV10 with C = 0.0100 and b = 6.00 and scale = 1.00000
Grid used for NLC: SG-1 standard quadrature
-------------------------------------------------------
OpenMP BLAS3 based DFT computing Module
Release: version 1.0, May 2013, Q-Chem Inc. Pittsburgh
-------------------------------------------------------
-------------------------------------------------------
OpenMP BLAS3 based DFT computing Module
Release: version 1.0, May 2013, Q-Chem Inc. Pittsburgh
-------------------------------------------------------
-------------------------------------------------------
OpenMP BLAS3 based DFT computing Module
Release: version 1.0, May 2013, Q-Chem Inc. Pittsburgh
-------------------------------------------------------
A unrestricted SCF calculation will be
performed using DIIS
SCF converges when DIIS error is below 1.0e-09
---------------------------------------
Cycle Energy DIIS error
---------------------------------------
1 -155.7946273041 2.55e-02
2 -154.5741417413 1.55e-03
3 -154.5919522000 8.94e-04
4 -154.5988446096 1.40e-04
5 -154.5990909406 1.54e-05
6 -154.5990963555 5.00e-06
7 -154.5990970151 1.29e-06
8 -154.5990970597 2.42e-07
9 -154.5990970615 4.52e-08
10 -154.5990970598 1.10e-08
11 -154.5990970604 1.84e-09
12 -154.5990970624 6.40e-10 Convergence criterion met
---------------------------------------
SCF time: CPU 67.68s wall 67.00s
<S^2> = 2.004888144
SCF energy in the final basis set = -154.5990970624
Total energy in the final basis set = -154.5990970624
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 0.012990 0.000964
2 0 20 0.005054 0.000916
3 0 20 0.002480 0.000971
4 1 19 0.005761 0.003436
5 5 15 0.001079 0.000627
6 7 13 0.003877 0.002026
7 10 10 0.000760 0.000356
8 13 7 0.000184 0.000073
9 16 4 0.000039 0.000017
10 18 2 0.000011 0.000003
11 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) = -1.0580
Total energy for state 1: -154.63797921 au
<S**2> : 0.0142
S( 2) --> S( 1) amplitude = 0.9885 alpha
Excited state 2: excitation energy (eV) = 0.7418
Total energy for state 2: -154.57183770 au
<S**2> : 1.9868
S( 1) --> S( 1) amplitude = 0.6265 alpha
S( 2) --> S( 2) amplitude = 0.7558 alpha
S( 2) --> V( 13) amplitude = 0.1674 alpha
Excited state 3: excitation energy (eV) = 1.2979
Total energy for state 3: -154.55139948 au
<S**2> : 0.0328
S( 1) --> S( 1) amplitude = 0.7693 alpha
S( 2) --> S( 2) amplitude = -0.6200 alpha
Excited state 4: excitation energy (eV) = 3.1586
Total energy for state 4: -154.48302111 au
<S**2> : 0.0234
S( 1) --> S( 2) amplitude = 0.9685 alpha
S( 1) --> V( 13) amplitude = 0.2134 alpha
Excited state 5: excitation energy (eV) = 3.8794
Total energy for state 5: -154.45652992 au
<S**2> : 1.0081
S( 2) --> V( 1) amplitude = 0.9471 alpha
S( 2) --> V( 16) amplitude = 0.2958 alpha
Excited state 6: excitation energy (eV) = 4.0433
Total energy for state 6: -154.45050766 au
<S**2> : 1.0121
D( 13) --> S( 1) amplitude = 0.9776
Excited state 7: excitation energy (eV) = 4.2180
Total energy for state 7: -154.44408739 au
<S**2> : 1.0071
S( 2) --> V( 2) amplitude = 0.8553 alpha
S( 2) --> V( 7) amplitude = -0.4260 alpha
S( 2) --> V( 18) amplitude = -0.1729 alpha
Excited state 8: excitation energy (eV) = 4.3494
Total energy for state 8: -154.43925934 au
<S**2> : 1.0101
S( 2) --> V( 3) amplitude = 0.9142 alpha
S( 2) --> V( 8) amplitude = -0.3496 alpha
S( 2) --> V( 15) amplitude = -0.1553 alpha
Excited state 9: excitation energy (eV) = 4.9818
Total energy for state 9: -154.41601852 au
<S**2> : 1.0055
D( 10) --> S( 1) amplitude = -0.5317
S( 2) --> V( 11) amplitude = 0.6511 alpha
S( 2) --> V( 19) amplitude = 0.5314 alpha
Excited state 10: excitation energy (eV) = 5.0250
Total energy for state 10: -154.41442994 au
<S**2> : 1.0077
S( 2) --> V( 5) amplitude = 0.9961 alpha
Excited state 11: excitation energy (eV) = 5.1042
Total energy for state 11: -154.41152243 au
<S**2> : 1.0088
S( 2) --> V( 4) amplitude = 0.9131 alpha
S( 2) --> V( 12) amplitude = 0.3712 alpha
Excited state 12: excitation energy (eV) = 5.2132
Total energy for state 12: -154.40751569 au
<S**2> : 1.0075
S( 2) --> V( 6) amplitude = -0.1639 alpha
S( 2) --> V( 9) amplitude = 0.9363 alpha
S( 2) --> V( 16) amplitude = 0.1852 alpha
S( 2) --> V( 22) amplitude = -0.1642 alpha
Excited state 13: excitation energy (eV) = 5.5497
Total energy for state 13: -154.39514793 au
<S**2> : 1.0077
S( 2) --> V( 2) amplitude = 0.4468 alpha
S( 2) --> V( 7) amplitude = 0.7079 alpha
S( 2) --> V( 18) amplitude = 0.3485 alpha
S( 2) --> V( 20) amplitude = 0.3776 alpha
Excited state 14: excitation energy (eV) = 5.6718
Total energy for state 14: -154.39066400 au
<S**2> : 1.0099
S( 2) --> V( 6) amplitude = 0.9750 alpha
S( 2) --> V( 9) amplitude = 0.1750 alpha
Excited state 15: excitation energy (eV) = 5.9257
Total energy for state 15: -154.38133115 au
<S**2> : 1.0176
D( 12) --> S( 1) amplitude = 0.9850
Excited state 16: excitation energy (eV) = 5.9681
Total energy for state 16: -154.37977245 au
<S**2> : 1.0144
D( 11) --> S( 1) amplitude = -0.4178
D( 13) --> S( 2) amplitude = -0.8805
D( 13) --> V( 13) amplitude = -0.1935
Excited state 17: excitation energy (eV) = 6.1537
Total energy for state 17: -154.37295260 au
<S**2> : 1.0122
S( 1) --> V( 1) amplitude = 0.9313 alpha
S( 1) --> V( 16) amplitude = 0.2995 alpha
Excited state 18: excitation energy (eV) = 6.3208
Total energy for state 18: -154.36681075 au
<S**2> : 1.0052
S( 2) --> V( 10) amplitude = 0.9886 alpha
Excited state 19: excitation energy (eV) = 6.3278
Total energy for state 19: -154.36655522 au
<S**2> : 1.0130
S( 1) --> V( 2) amplitude = -0.5254 alpha
S( 1) --> V( 7) amplitude = 0.2995 alpha
S( 2) --> V( 3) amplitude = 0.2435 alpha
S( 2) --> V( 8) amplitude = 0.7002 alpha
Excited state 20: excitation energy (eV) = 6.3991
Total energy for state 20: -154.36393592 au
<S**2> : 1.0043
D( 10) --> S( 1) amplitude = -0.8145
S( 2) --> V( 11) amplitude = -0.5307 alpha
S( 2) --> V( 19) amplitude = -0.1826 alpha
---------------------------------------------------
SETman timing summary (seconds)
CPU time 70.25s
System time 0.00s
Wall time 72.75s
--------------------------------------------------------------
Orbital Energies (a.u.) and Symmetries
--------------------------------------------------------------
Alpha MOs, Unrestricted
-- Occupied --
-10.305 -10.305 -10.304 -10.304 -1.024 -0.821 -0.747 -0.641
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag
-0.640 -0.509 -0.509 -0.506 -0.426 -0.322 -0.237
2 B1g 1 B1u 3 B3u 4 Ag 3 B2u 1 B2g 1 B3g
-- Virtual --
0.037 0.044 0.045 0.060 0.108 0.113 0.120 0.124
5 Ag 4 B3u 4 B2u 3 B1g 2 B1u 1 Au 6 Ag 5 B3u
0.129 0.131 0.136 0.143 0.152 0.162 0.164 0.167
5 B2u 7 Ag 2 B2g 2 B3g 4 B1g 6 B3u 6 B2u 8 Ag
0.191 0.193 0.230 0.238 0.257 0.277 0.310 0.319
2 Au 5 B1g 7 B3u 8 B3u 7 B2u 9 Ag 6 B1g 8 B2u
0.333 0.356 0.369 0.381 0.391 0.391 0.424 0.431
7 B1g 3 B1u 9 B3u 8 B1g 9 B2u 10 Ag 3 B2g 3 B3g
0.433 0.437 0.468 0.485 0.497 0.540 0.543 0.546
11 Ag 4 B1u 10 B3u 3 Au 12 Ag 9 B1g 10 B2u 11 B3u
0.563 0.576 0.577 0.584 0.597 0.621 0.639 0.643
11 B2u 4 B2g 4 B3g 13 Ag 12 B3u 10 B1g 12 B2u 5 B1u
0.681 0.688 0.702 0.705 0.718 0.776 0.794 0.798
11 B1g 14 Ag 13 B3u 13 B2u 6 B1u 5 B2g 4 Au 12 B1g
0.810 0.828 0.889 0.905 0.948 0.959 0.968 1.003
5 B3g 5 Au 14 B3u 13 B1g 6 B3g 6 B2g 14 B2u 15 B2u
1.020 1.065 1.073 1.181 1.212 1.243 1.279 1.302
14 B1g 15 B3u 15 Ag 16 Ag 15 B1g 17 Ag 6 Au 7 B1u
1.353 1.384 1.394 1.447 1.474 1.482 1.523 1.551
8 B1u 16 B3u 16 B2u 18 Ag 17 B3u 19 Ag 17 B2u 16 B1g
1.573 1.588 1.625 1.668 1.673 1.685 1.703 1.747
7 B2g 20 Ag 7 B3g 17 B1g 8 B2g 18 B3u 18 B2u 8 B3g
1.773 1.813 1.876 1.966 1.975 2.007 2.033 2.065
7 Au 19 B3u 9 B1u 18 B1g 19 B2u 21 Ag 20 B3u 19 B1g
2.071 2.096 2.178 2.202 2.300 2.445 2.515 2.535
8 Au 9 B2g 20 B2u 9 B3g 22 Ag 20 B1g 9 Au 21 B3u
2.546 2.553 2.557 2.702 2.808 3.265 3.364 3.430
21 B2u 22 B2u 23 Ag 22 B3u 21 B1g 22 B1g 23 B3u 23 B2u
4.201
23 B1g
Beta MOs, Unrestricted
-- Occupied --
-10.299 -10.299 -10.299 -10.298 -1.001 -0.792 -0.722 -0.632
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag
-0.625 -0.500 -0.494 -0.420 -0.417
2 B1g 3 B3u 4 Ag 1 B1u 3 B2u
-- Virtual --
-0.027 0.038 0.040 0.046 0.047 0.061 0.114 0.122
1 B2g 1 B3g 5 Ag 4 B3u 4 B2u 3 B1g 2 B1u 6 Ag
0.126 0.131 0.134 0.147 0.151 0.155 0.162 0.164
5 B3u 5 B2u 7 Ag 2 B2g 1 Au 4 B1g 2 B3g 6 B3u
0.166 0.168 0.195 0.238 0.242 0.246 0.260 0.281
6 B2u 8 Ag 5 B1g 7 B3u 2 Au 8 B3u 7 B2u 9 Ag
0.318 0.327 0.338 0.362 0.374 0.386 0.393 0.394
6 B1g 8 B2u 7 B1g 3 B1u 9 B3u 8 B1g 10 Ag 9 B2u
0.430 0.436 0.438 0.451 0.474 0.498 0.499 0.547
3 B2g 3 B3g 11 Ag 4 B1u 10 B3u 3 Au 12 Ag 9 B1g
0.548 0.549 0.569 0.584 0.586 0.587 0.602 0.634
11 B3u 10 B2u 11 B2u 4 B2g 13 Ag 4 B3g 12 B3u 10 B1g
0.645 0.650 0.682 0.689 0.704 0.709 0.744 0.787
12 B2u 5 B1u 11 B1g 14 Ag 13 B3u 13 B2u 6 B1u 5 B2g
0.795 0.799 0.820 0.840 0.891 0.912 0.966 0.971
4 Au 12 B1g 5 B3g 5 Au 14 B3u 13 B1g 6 B3g 14 B2u
0.975 1.008 1.030 1.069 1.080 1.183 1.213 1.250
6 B2g 15 B2u 14 B1g 15 B3u 15 Ag 16 Ag 15 B1g 17 Ag
1.289 1.325 1.370 1.388 1.396 1.455 1.484 1.486
6 Au 7 B1u 8 B1u 16 B3u 16 B2u 18 Ag 17 B3u 19 Ag
1.532 1.553 1.590 1.603 1.640 1.671 1.696 1.704
17 B2u 16 B1g 7 B2g 20 Ag 7 B3g 17 B1g 8 B2g 18 B3u
1.722 1.766 1.785 1.815 1.886 1.969 1.980 2.017
18 B2u 8 B3g 7 Au 19 B3u 9 B1u 18 B1g 19 B2u 21 Ag
2.037 2.083 2.101 2.111 2.181 2.219 2.311 2.449
20 B3u 19 B1g 8 Au 9 B2g 20 B2u 9 B3g 22 Ag 20 B1g
2.535 2.541 2.551 2.561 2.565 2.712 2.813 3.276
9 Au 21 B3u 21 B2u 23 Ag 22 B2u 22 B3u 21 B1g 22 B1g
3.377 3.440 4.212
23 B3u 23 B2u 23 B1g
--------------------------------------------------------------
Ground-State Mulliken Net Atomic Charges
Atom Charge (a.u.) Spin (a.u.)
--------------------------------------------------------
1 C 0.386445 0.548885
2 C 0.386445 0.548885
3 C 0.386445 0.548885
4 C 0.386445 0.548885
5 H -0.386445 -0.048885
6 H -0.386445 -0.048885
7 H -0.386445 -0.048885
8 H -0.386445 -0.048885
--------------------------------------------------------
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 -20.8860 XY -0.0000 YY -22.7955
XZ 0.0000 YZ 0.0000 ZZ -27.4538
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 -136.2834 XXXY -0.0000 XXYY -32.8984
XYYY 0.0000 YYYY -118.7800 XXXZ 0.0000
XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000
XXZZ -32.7531 XYZZ 0.0000 YYZZ -30.1040
XZZZ 0.0000 YZZZ -0.0000 ZZZZ -35.7195
-----------------------------------------------------------------
Archival summary:
1\1\compute-3-0.local\SP\ProcedureUnspecified\BasisUnspecified\44(3)\emonino\MonFeb113:01:112021MonFeb113:01:112021\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\C\H,1,1.07604\C,1,1.34416,2,135.082\H,3,1.07604,1,135.082,2,-0,0\C,3,1.56497,1,90,2,180,0\H,5,1.07604,3,134.918,1,180,0\C,5,1.34416,3,90,1,-0,0\H,7,1.07604,5,135.082,3,180,0\\\@
Total job time: 140.85s(wall), 138.07s(cpu)
Mon Feb 1 13:01:11 2021
*************************************************************
* *
* Thank you very much for using Q-Chem. Have a nice day. *
* *
*************************************************************

31
SF-TDDFT/wB97X-V/AVQZ/CBD_sf_td_wB97X_V_avqz.inp Normal file
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@ -0,0 +1,31 @@
$comment
SF-wB97X-V
$end
$molecule
0 3
C -1.47868321 -1.27004715 0.00000000
C 1.47868321 -1.27004715 0.00000000
C -1.47868321 1.27004715 0.00000000
C 1.47868321 1.27004715 0.00000000
H -2.91448237 -2.70994518 -0.00000000
H 2.91448237 -2.70994518 0.00000000
H -2.91448237 2.70994518 0.00000000
H 2.91448237 2.70994518 -0.00000000
$end
$rem
JOBTYPE = sp
METHOD = wB97X-V
BASIS = aug-cc-pVQZ
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
CIS_TRIPLETS = TRUE
RPA = FALSE
$end

31
SF-TDDFT/wB97X-V/AVQZ/CBD_sf_td_wB97X_V_avqz.inp_20134.0 Normal file
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@ -0,0 +1,31 @@
$comment
SF-wB97X-V
$end
$molecule
0 3
C -1.47868321 -1.27004715 0.00000000
C 1.47868321 -1.27004715 0.00000000
C -1.47868321 1.27004715 0.00000000
C 1.47868321 1.27004715 0.00000000
H -2.91448237 -2.70994518 -0.00000000
H 2.91448237 -2.70994518 0.00000000
H -2.91448237 2.70994518 0.00000000
H 2.91448237 2.70994518 -0.00000000
$end
$rem
JOBTYPE = sp
METHOD = wB97X-V
BASIS = aug-cc-pVQZ
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
CIS_TRIPLETS = TRUE
RPA = FALSE
$end

234
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Running Job 1 of 1 AVQZ/CBD_sf_td_wB97X_V_avqz.inp
qchem AVQZ/CBD_sf_td_wB97X_V_avqz.inp_20134.0 /mnt/beegfs/tmpdir/qchem20134/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s AVQZ/CBD_sf_td_wB97X_V_avqz.inp_20134.0 /mnt/beegfs/tmpdir/qchem20134/
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 Feb 1 14:11:29 2021
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem20134//
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-wB97X-V
$end
$molecule
0 3
C -1.47868321 -1.27004715 0.00000000
C 1.47868321 -1.27004715 0.00000000
C -1.47868321 1.27004715 0.00000000
C 1.47868321 1.27004715 0.00000000
H -2.91448237 -2.70994518 -0.00000000
H 2.91448237 -2.70994518 0.00000000
H -2.91448237 2.70994518 0.00000000
H 2.91448237 2.70994518 -0.00000000
$end
$rem
JOBTYPE = sp
METHOD = wB97X-V
BASIS = aug-cc-pVQZ
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
CIS_TRIPLETS = TRUE
RPA = FALSE
$end
--------------------------------------------------------------
----------------------------------------------------------------
Standard Nuclear Orientation (Angstroms)
I Atom X Y Z
----------------------------------------------------------------
1 C 1.4786832100 1.2700471500 -0.0000000000
2 C -1.4786832100 1.2700471500 0.0000000000
3 C 1.4786832100 -1.2700471500 -0.0000000000
4 C -1.4786832100 -1.2700471500 0.0000000000
5 H 2.9144823700 2.7099451800 -0.0000000000
6 H -2.9144823700 2.7099451800 0.0000000000
7 H 2.9144823700 -2.7099451800 -0.0000000000
8 H -2.9144823700 -2.7099451800 0.0000000000
----------------------------------------------------------------
Molecular Point Group D2h NOp = 8
Largest Abelian Subgroup D2h NOp = 8
Nuclear Repulsion Energy = 52.30311973 hartrees
There are 15 alpha and 13 beta electrons
Requested basis set is aug-cc-pVQZ
There are 136 shells and 504 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) 2.957366
C ( 3) 2.540094 3.898473
C ( 4) 3.898473 2.540094 2.957366
H ( 5) 2.033427 4.623117 4.231059 5.927921
H ( 6) 4.623117 2.033427 5.927921 4.231059 5.828965
H ( 7) 4.231059 5.927921 2.033427 4.623117 5.419890 7.959400
H ( 8) 5.927921 4.231059 4.623117 2.033427 7.959400 5.419890
H ( 7)
H ( 8) 5.828965
A cutoff of 1.0D-12 yielded 7720 shell pairs
There are 105568 function pairs ( 171016 Cartesian)
Smallest overlap matrix eigenvalue = 3.74E-05
Scale SEOQF with 1.000000e-01/1.000000e-01/1.000000e-01
Standard Electronic Orientation quadrupole field applied
Nucleus-field energy = 0.0000000080 hartrees
Guess from superposition of atomic densities
Warning: Energy on first SCF cycle will be non-variational
SAD guess density has 28.000000 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: 0.1670 Hartree-Fock + 1.0000 wB97X-V + LR-HF
Correlation: 1.0000 wB97X-V
Using SG-2 standard quadrature grid
Nonlocal Correlation: VV10 with C = 0.0100 and b = 6.00 and scale = 1.00000
Grid used for NLC: SG-1 standard quadrature
-------------------------------------------------------
OpenMP BLAS3 based DFT computing Module
Release: version 1.0, May 2013, Q-Chem Inc. Pittsburgh
-------------------------------------------------------
-------------------------------------------------------
OpenMP BLAS3 based DFT computing Module
Release: version 1.0, May 2013, Q-Chem Inc. Pittsburgh
-------------------------------------------------------
-------------------------------------------------------
OpenMP BLAS3 based DFT computing Module
Release: version 1.0, May 2013, Q-Chem Inc. Pittsburgh
-------------------------------------------------------
A unrestricted SCF calculation will be
performed using DIIS
SCF converges when DIIS error is below 1.0e-09
---------------------------------------
Cycle Energy DIIS error
---------------------------------------
1 -152.1606870568 7.85e-04
2 -153.2166323213 8.33e-04
3 -153.3761845711 2.93e-04
4 -153.3950369679 5.25e-05
5 -153.3962364848 2.26e-05
6 -153.3967113828 1.61e-05
7 -153.3970938325 1.66e-05
8 -153.3964598718 1.47e-05
9 -153.3949170644 7.43e-06
10 -153.3947405698 3.35e-06
11 -153.3947307297 1.57e-06
12 -153.3947350151 8.68e-07
13 -153.3947370740 4.36e-07
14 -153.3947374299 2.33e-07
15 -153.3947375804 9.00e-08
16 -153.3947376002 1.86e-08
17 -153.3947376005 5.50e-09
18 -153.3947376005 1.85e-09
19 -153.3947376005 6.12e-10 Convergence criterion met
---------------------------------------
SCF time: CPU 1573.39s wall 1575.00s
<S^2> = 2.103454771
SCF energy in the final basis set = -153.3947376005
Total energy in the final basis set = -153.3947376005
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 0.007391 0.000487

31
SF-TDDFT/wB97X-V/AVTZ/CBD_sf_td_wB97X_V_avtz.inp Normal file
View File

@ -0,0 +1,31 @@
$comment
SF-wB97X-V
$end
$molecule
0 3
C -0.78248546 -0.67208001 0.00000000
C 0.78248546 -0.67208001 0.00000000
C -0.78248546 0.67208001 0.00000000
C 0.78248546 0.67208001 0.00000000
H -1.54227765 -1.43404123 -0.00000000
H 1.54227765 -1.43404123 0.00000000
H -1.54227765 1.43404123 0.00000000
H 1.54227765 1.43404123 -0.00000000
$end
$rem
JOBTYPE = sp
METHOD = wB97X-V
BASIS = aug-cc-pVTZ
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
CIS_TRIPLETS = TRUE
RPA = FALSE
$end

603
SF-TDDFT/wB97X-V/AVTZ/CBD_sf_td_wB97X_V_avtz.log Normal file
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@ -0,0 +1,603 @@
Running Job 1 of 1 AVTZ/CBD_sf_td_wB97X_V_avtz.inp
qchem AVTZ/CBD_sf_td_wB97X_V_avtz.inp_19368.0 /mnt/beegfs/tmpdir/qchem19368/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s AVTZ/CBD_sf_td_wB97X_V_avtz.inp_19368.0 /mnt/beegfs/tmpdir/qchem19368/
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 Feb 1 13:01:27 2021
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem19368//
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-wB97X-V
$end
$molecule
0 3
C -0.78248546 -0.67208001 0.00000000
C 0.78248546 -0.67208001 0.00000000
C -0.78248546 0.67208001 0.00000000
C 0.78248546 0.67208001 0.00000000
H -1.54227765 -1.43404123 -0.00000000
H 1.54227765 -1.43404123 0.00000000
H -1.54227765 1.43404123 0.00000000
H 1.54227765 1.43404123 -0.00000000
$end
$rem
JOBTYPE = sp
METHOD = wB97X-V
BASIS = aug-cc-pVTZ
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
CIS_TRIPLETS = TRUE
RPA = FALSE
$end
--------------------------------------------------------------
----------------------------------------------------------------
Standard Nuclear Orientation (Angstroms)
I Atom X Y Z
----------------------------------------------------------------
1 C 0.7824854600 0.6720800100 -0.0000000000
2 C -0.7824854600 0.6720800100 0.0000000000
3 C 0.7824854600 -0.6720800100 -0.0000000000
4 C -0.7824854600 -0.6720800100 0.0000000000
5 H 1.5422776500 1.4340412300 -0.0000000000
6 H -1.5422776500 1.4340412300 0.0000000000
7 H 1.5422776500 -1.4340412300 -0.0000000000
8 H -1.5422776500 -1.4340412300 0.0000000000
----------------------------------------------------------------
Molecular Point Group D2h NOp = 8
Largest Abelian Subgroup D2h NOp = 8
Nuclear Repulsion Energy = 98.83857161 hartrees
There are 15 alpha and 13 beta electrons
Requested basis set is aug-cc-pVTZ
There are 92 shells and 276 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) 1.564971
C ( 3) 1.344160 2.062983
C ( 4) 2.062983 1.344160 1.564971
H ( 5) 1.076043 2.446448 2.238980 3.136920
H ( 6) 2.446448 1.076043 3.136920 2.238980 3.084555
H ( 7) 2.238980 3.136920 1.076043 2.446448 2.868082 4.211933
H ( 8) 3.136920 2.238980 2.446448 1.076043 4.211933 2.868082
H ( 7)
H ( 8) 3.084555
A cutoff of 1.0D-12 yielded 4260 shell pairs
There are 38516 function pairs ( 51904 Cartesian)
Smallest overlap matrix eigenvalue = 3.19E-06
Scale SEOQF with 1.000000e-01/1.000000e-01/1.000000e-01
Standard Electronic Orientation quadrupole field applied
Nucleus-field energy = 0.0000000022 hartrees
Guess from superposition of atomic densities
Warning: Energy on first SCF cycle will be non-variational
SAD guess density has 28.000000 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: 0.1670 Hartree-Fock + 1.0000 wB97X-V + LR-HF
Correlation: 1.0000 wB97X-V
Using SG-2 standard quadrature grid
Nonlocal Correlation: VV10 with C = 0.0100 and b = 6.00 and scale = 1.00000
Grid used for NLC: SG-1 standard quadrature
-------------------------------------------------------
OpenMP BLAS3 based DFT computing Module
Release: version 1.0, May 2013, Q-Chem Inc. Pittsburgh
-------------------------------------------------------
-------------------------------------------------------
OpenMP BLAS3 based DFT computing Module
Release: version 1.0, May 2013, Q-Chem Inc. Pittsburgh
-------------------------------------------------------
-------------------------------------------------------
OpenMP BLAS3 based DFT computing Module
Release: version 1.0, May 2013, Q-Chem Inc. Pittsburgh
-------------------------------------------------------
A unrestricted SCF calculation will be
performed using DIIS
SCF converges when DIIS error is below 1.0e-09
---------------------------------------
Cycle Energy DIIS error
---------------------------------------
1 -155.7979522161 1.19e-02
2 -154.6076764014 7.85e-04
3 -154.6261358789 4.70e-04
4 -154.6342353418 7.13e-05
5 -154.6345071136 8.25e-06
6 -154.6345130962 2.67e-06
7 -154.6345139132 7.53e-07
8 -154.6345139955 1.51e-07
9 -154.6345139503 2.92e-08
10 -154.6345139479 6.62e-09
11 -154.6345139789 4.53e-09
12 -154.6345139727 1.35e-09
13 -154.6345139675 1.21e-09
14 -154.6345139325 1.03e-08
15 -154.6345139734 2.10e-09
16 -154.6345140042 8.57e-09
17 -154.6345139655 1.33e-09
18 -154.6345139597 1.31e-09
19 -154.6345139575 3.64e-09
20 -154.6345139743 1.11e-09
21 -154.6345139873 2.36e-09
22 -154.6345139575 3.85e-09
23 -154.6345139563 4.51e-09
24 -154.6345139837 2.53e-09
25 -154.6345139802 1.69e-09
26 -154.6345139401 4.02e-09
27 -154.6345139377 6.76e-09
28 -154.6345139694 1.43e-09
29 -154.6345139838 4.66e-09
30 -154.6345139817 3.35e-09
31 -154.6345139792 9.62e-10 Convergence criterion met
---------------------------------------
SCF time: CPU 492.55s wall 493.00s
<S^2> = 2.005282382
SCF energy in the final basis set = -154.6345139792
Total energy in the final basis set = -154.6345139792
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 0.008264 0.000656
2 0 20 0.003519 0.000578
3 0 20 0.001132 0.000273
4 3 17 0.000754 0.000249
5 6 14 0.001601 0.000658
6 8 12 0.001774 0.001167
7 11 9 0.000797 0.000389
8 14 6 0.000180 0.000083
9 17 3 0.000071 0.000046
10 18 2 0.000031 0.000022
11 19 1 0.000011 0.000004
12 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) = -1.0390
Total energy for state 1: -154.67269733 au
<S**2> : 0.0146
S( 2) --> S( 1) amplitude = 0.9883 alpha
Excited state 2: excitation energy (eV) = 0.7578
Total energy for state 2: -154.60666404 au
<S**2> : 1.9864
S( 1) --> S( 1) amplitude = 0.6243 alpha
S( 2) --> V( 1) amplitude = 0.7526 alpha
S( 2) --> V( 12) amplitude = 0.1827 alpha
Excited state 3: excitation energy (eV) = 1.3121
Total energy for state 3: -154.58629502 au
<S**2> : 0.0346
S( 1) --> S( 1) amplitude = 0.7708 alpha
S( 2) --> V( 1) amplitude = -0.6142 alpha
Excited state 4: excitation energy (eV) = 3.1738
Total energy for state 4: -154.51787730 au
<S**2> : 0.0239
S( 1) --> V( 1) amplitude = 0.9624 alpha
S( 1) --> V( 12) amplitude = 0.2324 alpha
Excited state 5: excitation energy (eV) = 3.8676
Total energy for state 5: -154.49238353 au
<S**2> : 1.0084
S( 2) --> S( 2) amplitude = 0.9205 alpha
S( 2) --> V( 14) amplitude = 0.3645 alpha
Excited state 6: excitation energy (eV) = 4.0405
Total energy for state 6: -154.48602941 au
<S**2> : 1.0126
D( 13) --> S( 1) amplitude = -0.9777
Excited state 7: excitation energy (eV) = 4.2149
Total energy for state 7: -154.47961922 au
<S**2> : 1.0074
S( 2) --> V( 2) amplitude = 0.8217 alpha
S( 2) --> V( 7) amplitude = 0.4704 alpha
S( 2) --> V( 18) amplitude = 0.1908 alpha
S( 2) --> V( 19) amplitude = -0.1587 alpha
Excited state 8: excitation energy (eV) = 4.3336
Total energy for state 8: -154.47525764 au
<S**2> : 1.0103
S( 2) --> V( 3) amplitude = 0.8807 alpha
S( 2) --> V( 8) amplitude = 0.4212 alpha
Excited state 9: excitation energy (eV) = 4.8279
Total energy for state 9: -154.45709240 au
<S**2> : 1.0079
S( 2) --> V( 5) amplitude = 0.9925 alpha
Excited state 10: excitation energy (eV) = 4.9932
Total energy for state 10: -154.45101589 au
<S**2> : 1.0059
D( 10) --> S( 1) amplitude = -0.5294
S( 2) --> V( 13) amplitude = 0.5285 alpha
S( 2) --> V( 20) amplitude = 0.6472 alpha
Excited state 11: excitation energy (eV) = 5.0631
Total energy for state 11: -154.44845029 au
<S**2> : 1.0088
S( 2) --> V( 4) amplitude = 0.8858 alpha
S( 2) --> V( 11) amplitude = -0.4259 alpha
Excited state 12: excitation energy (eV) = 5.0841
Total energy for state 12: -154.44767811 au
<S**2> : 1.0078
S( 2) --> S( 2) amplitude = -0.1703 alpha
S( 2) --> V( 9) amplitude = 0.9190 alpha
S( 2) --> V( 14) amplitude = 0.1718 alpha
S( 2) --> V( 22) amplitude = -0.2463 alpha
Excited state 13: excitation energy (eV) = 5.4750
Total energy for state 13: -154.43331299 au
<S**2> : 1.0078
S( 2) --> V( 2) amplitude = -0.4950 alpha
S( 2) --> V( 7) amplitude = 0.6059 alpha
S( 2) --> V( 15) amplitude = 0.1709 alpha
S( 2) --> V( 18) amplitude = 0.2798 alpha
S( 2) --> V( 19) amplitude = -0.5049 alpha
Excited state 14: excitation energy (eV) = 5.4879
Total energy for state 14: -154.43283831 au
<S**2> : 1.0096
S( 2) --> V( 6) amplitude = 0.9751 alpha
S( 2) --> V( 26) amplitude = -0.1703 alpha
Excited state 15: excitation energy (eV) = 5.9191
Total energy for state 15: -154.41699286 au
<S**2> : 1.0181
D( 12) --> S( 1) amplitude = -0.9845
Excited state 16: excitation energy (eV) = 5.9608
Total energy for state 16: -154.41546018 au
<S**2> : 1.0150
D( 11) --> S( 1) amplitude = -0.4106
D( 13) --> V( 1) amplitude = -0.8781
D( 13) --> V( 12) amplitude = -0.2118
Excited state 17: excitation energy (eV) = 6.0167
Total energy for state 17: -154.41340548 au
<S**2> : 1.0056
S( 2) --> V( 10) amplitude = 0.9840 alpha
Excited state 18: excitation energy (eV) = 6.1102
Total energy for state 18: -154.40996741 au
<S**2> : 1.0089
S( 2) --> V( 3) amplitude = -0.4360 alpha
S( 2) --> V( 8) amplitude = 0.8453 alpha
S( 2) --> V( 21) amplitude = 0.1591 alpha
S( 2) --> V( 24) amplitude = 0.2240 alpha
Excited state 19: excitation energy (eV) = 6.1351
Total energy for state 19: -154.40905290 au
<S**2> : 1.0128
S( 1) --> S( 2) amplitude = 0.8977 alpha
S( 1) --> V( 14) amplitude = 0.3665 alpha
S( 2) --> V( 4) amplitude = 0.1563 alpha
Excited state 20: excitation energy (eV) = 6.1515
Total energy for state 20: -154.40845158 au
<S**2> : 1.0084
S( 2) --> V( 1) amplitude = -0.2319 alpha
S( 2) --> V( 12) amplitude = 0.9593 alpha
---------------------------------------------------
SETman timing summary (seconds)
CPU time 1410.55s
System time 0.00s
Wall time 1417.64s
--------------------------------------------------------------
Orbital Energies (a.u.) and Symmetries
--------------------------------------------------------------
Alpha MOs, Unrestricted
-- Occupied --
-10.294 -10.294 -10.293 -10.293 -1.021 -0.819 -0.746 -0.641
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag
-0.639 -0.510 -0.509 -0.506 -0.426 -0.323 -0.238
2 B1g 1 B1u 3 B3u 4 Ag 3 B2u 1 B2g 1 B3g
-- Virtual --
0.031 0.037 0.038 0.050 0.091 0.100 0.106 0.108
5 Ag 4 B3u 4 B2u 3 B1g 2 B1u 6 Ag 5 B3u 1 Au
0.108 0.111 0.113 0.116 0.127 0.134 0.138 0.140
5 B2u 7 Ag 2 B2g 2 B3g 4 B1g 8 Ag 6 B3u 6 B2u
0.159 0.167 0.201 0.206 0.215 0.235 0.254 0.260
2 Au 5 B1g 7 B3u 8 B3u 7 B2u 9 Ag 6 B1g 8 B2u
0.268 0.284 0.296 0.304 0.317 0.319 0.323 0.325
3 B1u 10 Ag 7 B1g 9 B3u 3 B2g 9 B2u 11 Ag 3 B3g
0.329 0.339 0.360 0.372 0.375 0.381 0.384 0.414
4 B1u 8 B1g 10 B3u 12 Ag 4 B3g 3 Au 4 B2g 10 B2u
0.417 0.426 0.441 0.448 0.462 0.467 0.474 0.475
13 Ag 11 B3u 9 B1g 12 B3u 11 B2u 5 B1u 12 B2u 14 Ag
0.480 0.489 0.491 0.493 0.520 0.542 0.552 0.554
4 Au 10 B1g 13 B2u 13 B3u 6 B1u 5 Au 11 B1g 5 B2g
0.569 0.579 0.611 0.622 0.657 0.678 0.692 0.703
5 B3g 12 B1g 14 B3u 13 B1g 15 Ag 14 B2u 16 Ag 15 B2u
0.706 0.710 0.711 0.725 0.751 0.782 0.799 0.820
14 B1g 15 B3u 6 B2g 6 B3g 17 Ag 16 B3u 6 Au 7 B1u
0.841 0.841 0.847 0.887 0.887 0.891 0.891 0.905
15 B1g 8 B1u 16 B2u 18 Ag 7 B3g 7 B2g 17 B3u 17 B2u
0.910 0.917 0.960 0.965 0.966 0.981 0.992 1.001
16 B1g 19 Ag 20 Ag 8 B2g 9 B1u 8 B3g 18 B3u 18 B2u
1.010 1.051 1.053 1.054 1.065 1.080 1.097 1.117
17 B1g 21 Ag 19 B2u 19 B3u 10 B1u 7 Au 22 Ag 20 B2u
1.118 1.137 1.138 1.150 1.158 1.187 1.197 1.198
18 B1g 20 B3u 8 Au 9 B2g 9 B3g 19 B1g 10 B3g 10 B2g
1.211 1.233 1.278 1.278 1.307 1.333 1.334 1.350
21 B3u 21 B2u 11 B1u 20 B1g 23 Ag 22 B3u 21 B1g 24 Ag
1.361 1.382 1.407 1.449 1.466 1.467 1.470 1.499
9 Au 22 B2u 23 B2u 25 Ag 23 B3u 10 Au 12 B1u 11 B3g
1.507 1.582 1.604 1.609 1.629 1.642 1.693 1.702
11 B2g 22 B1g 24 B3u 13 B1u 26 Ag 24 B2u 11 Au 25 B2u
1.709 1.722 1.743 1.770 1.781 1.781 1.818 1.835
25 B3u 12 B2g 27 Ag 23 B1g 14 B1u 12 B3g 24 B1g 26 B3u
1.850 1.863 1.878 1.887 1.916 1.950 1.976 1.982
13 B2g 13 B3g 26 B2u 25 B1g 28 Ag 27 B3u 27 B2u 26 B1g
1.997 2.043 2.051 2.117 2.126 2.146 2.212 2.236
12 Au 29 Ag 14 B2g 28 B3u 14 B3g 28 B2u 13 Au 29 B2u
2.242 2.276 2.299 2.313 2.460 2.558 2.581 2.701
14 Au 27 B1g 28 B1g 29 B3u 30 Ag 15 B1u 30 B2u 29 B1g
2.783 2.805 2.843 2.866 2.921 2.941 2.971 2.986
31 Ag 30 B3u 30 B1g 15 B2g 32 Ag 16 B1u 15 B3g 17 B1u
3.003 3.010 3.039 3.096 3.112 3.118 3.136 3.228
31 B3u 33 Ag 15 Au 18 B1u 31 B2u 32 B3u 34 Ag 16 B2g
3.252 3.286 3.294 3.310 3.326 3.331 3.358 3.359
32 B2u 19 B1u 35 Ag 16 B3g 31 B1g 17 B3g 36 Ag 33 B3u
3.389 3.402 3.434 3.483 3.526 3.544 3.569 3.576
33 B2u 17 B2g 20 B1u 18 B2g 32 B1g 37 Ag 34 B3u 34 B2u
3.577 3.634 3.650 3.663 3.686 3.719 3.751 3.761
18 B3g 19 B2g 33 B1g 35 B3u 16 Au 38 Ag 17 Au 35 B2u
3.807 3.827 3.839 3.843 3.868 3.879 3.944 3.945
36 B3u 19 B3g 39 Ag 36 B2u 34 B1g 20 B2g 40 Ag 37 B3u
3.964 3.985 4.001 4.044 4.099 4.103 4.133 4.150
35 B1g 20 B3g 38 B3u 37 B2u 18 Au 21 B1u 19 Au 38 B2u
4.234 4.270 4.346 4.359 4.374 4.388 4.401 4.405
36 B1g 39 B3u 39 B2u 40 B3u 37 B1g 20 Au 21 B2g 40 B2u
4.442 4.564 4.628 4.659 4.695 4.807 4.821 4.831
38 B1g 41 Ag 22 B1u 21 B3g 22 B2g 42 Ag 21 Au 22 B3g
4.840 4.847 4.921 4.936 4.954 5.020 5.135 5.229
39 B1g 23 B1u 41 B3u 41 B2u 22 Au 40 B1g 43 Ag 42 B3u
5.250 5.300 5.428 5.442 5.473 5.491 5.574 5.770
23 B2g 23 B3g 41 B1g 42 B2u 44 Ag 42 B1g 43 B2u 45 Ag
5.831 5.838 5.933 6.123 6.151 6.477 6.677 6.692
43 B3u 44 B3u 23 Au 44 B2u 43 B1g 45 B3u 45 B2u 44 B1g
7.383 14.173 16.362 16.782 16.815
45 B1g 46 Ag 46 B3u 46 B1g 46 B2u
Beta MOs, Unrestricted
-- Occupied --
-10.289 -10.288 -10.288 -10.288 -0.998 -0.790 -0.721 -0.632
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag
-0.624 -0.501 -0.494 -0.420 -0.417
2 B1g 3 B3u 4 Ag 1 B1u 3 B2u
-- Virtual --
-0.027 0.034 0.037 0.039 0.040 0.051 0.096 0.102
1 B2g 5 Ag 1 B3g 4 B3u 4 B2u 3 B1g 2 B1u 6 Ag
0.108 0.110 0.114 0.122 0.129 0.131 0.133 0.136
5 B3u 5 B2u 7 Ag 2 B2g 4 B1g 2 B3g 1 Au 8 Ag
0.140 0.141 0.169 0.205 0.215 0.216 0.219 0.239
6 B3u 6 B2u 5 B1g 7 B3u 8 B3u 2 Au 7 B2u 9 Ag
0.260 0.264 0.272 0.285 0.301 0.308 0.321 0.323
6 B1g 8 B2u 3 B1u 10 Ag 7 B1g 9 B3u 9 B2u 3 B2g
0.324 0.331 0.335 0.342 0.368 0.374 0.382 0.388
11 Ag 3 B3g 4 B1u 8 B1g 10 B3u 12 Ag 4 B3g 4 B2g
0.398 0.416 0.418 0.428 0.451 0.452 0.469 0.475
3 Au 10 B2u 13 Ag 11 B3u 9 B1g 12 B3u 11 B2u 14 Ag
0.477 0.480 0.485 0.495 0.495 0.495 0.528 0.543
5 B1u 12 B2u 4 Au 13 B3u 10 B1g 13 B2u 6 B1u 5 Au
0.555 0.559 0.574 0.583 0.613 0.625 0.656 0.682
11 B1g 5 B2g 5 B3g 12 B1g 14 B3u 13 B1g 15 Ag 14 B2u
0.693 0.705 0.711 0.713 0.718 0.735 0.755 0.785
16 Ag 15 B2u 14 B1g 15 B3u 6 B2g 6 B3g 17 Ag 16 B3u
0.813 0.837 0.849 0.852 0.856 0.890 0.891 0.891
6 Au 7 B1u 15 B1g 16 B2u 8 B1u 7 B3g 17 B3u 18 Ag
0.894 0.905 0.919 0.920 0.963 0.974 0.975 0.987
7 B2g 17 B2u 16 B1g 19 Ag 20 Ag 8 B2g 9 B1u 8 B3g
1.001 1.005 1.014 1.053 1.057 1.058 1.067 1.083
18 B3u 18 B2u 17 B1g 21 Ag 19 B3u 19 B2u 10 B1u 7 Au
1.099 1.118 1.120 1.140 1.142 1.163 1.171 1.192
22 Ag 18 B1g 20 B2u 20 B3u 8 Au 9 B2g 9 B3g 19 B1g
1.199 1.202 1.212 1.233 1.278 1.284 1.311 1.333
10 B3g 10 B2g 21 B3u 21 B2u 20 B1g 11 B1u 23 Ag 21 B1g
1.334 1.356 1.368 1.387 1.409 1.453 1.471 1.471
22 B3u 24 Ag 9 Au 22 B2u 23 B2u 25 Ag 10 Au 23 B3u
1.479 1.519 1.526 1.583 1.609 1.618 1.636 1.648
12 B1u 11 B3g 11 B2g 22 B1g 24 B3u 13 B1u 26 Ag 24 B2u
1.704 1.708 1.716 1.729 1.746 1.775 1.789 1.797
11 Au 25 B2u 25 B3u 12 B2g 27 Ag 23 B1g 12 B3g 14 B1u
1.826 1.839 1.864 1.875 1.884 1.894 1.923 1.958
24 B1g 26 B3u 13 B2g 13 B3g 26 B2u 25 B1g 28 Ag 27 B3u
1.984 1.989 1.999 2.050 2.061 2.122 2.133 2.151
27 B2u 26 B1g 12 Au 29 Ag 14 B2g 28 B3u 14 B3g 28 B2u
2.225 2.242 2.263 2.276 2.303 2.320 2.479 2.582
13 Au 29 B2u 14 Au 27 B1g 28 B1g 29 B3u 30 Ag 15 B1u
2.592 2.704 2.791 2.817 2.850 2.894 2.932 2.959
30 B2u 29 B1g 31 Ag 30 B3u 30 B1g 15 B2g 32 Ag 16 B1u
2.999 3.005 3.010 3.022 3.066 3.113 3.117 3.132
15 B3g 17 B1u 31 B3u 33 Ag 15 Au 18 B1u 31 B2u 32 B3u
3.149 3.247 3.263 3.299 3.309 3.329 3.331 3.348
34 Ag 16 B2g 32 B2u 35 Ag 19 B1u 16 B3g 31 B1g 17 B3g
3.366 3.375 3.411 3.421 3.452 3.499 3.537 3.554
36 Ag 33 B3u 33 B2u 17 B2g 20 B1u 18 B2g 32 B1g 37 Ag
3.582 3.586 3.594 3.649 3.669 3.680 3.707 3.728
34 B3u 34 B2u 18 B3g 19 B2g 33 B1g 35 B3u 16 Au 38 Ag
3.759 3.770 3.819 3.846 3.848 3.859 3.882 3.905
17 Au 35 B2u 36 B3u 39 Ag 19 B3g 36 B2u 34 B1g 20 B2g
3.949 3.951 3.983 4.001 4.004 4.049 4.113 4.124
37 B3u 40 Ag 35 B1g 20 B3g 38 B3u 37 B2u 21 B1u 18 Au
4.152 4.159 4.247 4.276 4.357 4.368 4.381 4.409
19 Au 38 B2u 36 B1g 39 B3u 39 B2u 40 B3u 37 B1g 40 B2u
4.413 4.414 4.449 4.571 4.631 4.676 4.699 4.809
20 Au 21 B2g 38 B1g 41 Ag 22 B1u 21 B3g 22 B2g 42 Ag
4.825 4.840 4.843 4.859 4.922 4.937 4.972 5.025
21 Au 22 B3g 39 B1g 23 B1u 41 B3u 41 B2u 22 Au 40 B1g
5.140 5.234 5.263 5.312 5.438 5.447 5.477 5.496
43 Ag 42 B3u 23 B2g 23 B3g 41 B1g 42 B2u 44 Ag 42 B1g
5.579 5.774 5.838 5.843 5.948 6.129 6.154 6.482
43 B2u 45 Ag 43 B3u 44 B3u 23 Au 44 B2u 43 B1g 45 B3u
6.680 6.699 7.388 14.182 16.370 16.791 16.825
45 B2u 44 B1g 45 B1g 46 Ag 46 B3u 46 B1g 46 B2u
--------------------------------------------------------------
Ground-State Mulliken Net Atomic Charges
Atom Charge (a.u.) Spin (a.u.)
--------------------------------------------------------
1 C -0.541963 0.519372
2 C -0.541963 0.519372
3 C -0.541963 0.519372
4 C -0.541963 0.519372
5 H 0.541963 -0.019372
6 H 0.541963 -0.019372
7 H 0.541963 -0.019372
8 H 0.541963 -0.019372
--------------------------------------------------------
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 -20.8447 XY -0.0000 YY -22.7317
XZ 0.0000 YZ 0.0000 ZZ -27.4020
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 -135.2908 XXXY 0.0000 XXYY -32.9286
XYYY 0.0000 YYYY -117.6210 XXXZ 0.0000
XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000
XXZZ -32.8147 XYZZ -0.0000 YYZZ -30.1045
XZZZ 0.0000 YZZZ -0.0000 ZZZZ -35.2243
-----------------------------------------------------------------
Archival summary:
1\1\compute-3-0.local\SP\ProcedureUnspecified\BasisUnspecified\44(3)\emonino\MonFeb113:33:182021MonFeb113:33:182021\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\C\H,1,1.07604\C,1,1.34416,2,135.082\H,3,1.07604,1,135.082,2,-0,0\C,3,1.56497,1,90,2,180,0\H,5,1.07604,3,134.918,1,180,0\C,5,1.34416,3,90,1,-0,0\H,7,1.07604,5,135.082,3,180,0\\\@
Total job time: 1911.40s(wall), 1903.62s(cpu)
Mon Feb 1 13:33:18 2021
*************************************************************
* *
* Thank you very much for using Q-Chem. Have a nice day. *
* *
*************************************************************

11
SF-TDDFT/wB97X-V/q_chem Executable file
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#!/bin/bash
#SBATCH --job-name=SF-wB97-V
#SBATCH --nodes=1
#SBATCH -n 8
#SBATCH -p q-chem
#g09 cbutadiene_opt.com
qchem AVQZ/CBD_sf_td_wB97X_V_avqz.inp AVQZ/CBD_sf_td_wB97X_V_avqz.log

47
SF-TDDFT/wB97X-V/slurm-1152205.out Normal file
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@ -0,0 +1,47 @@
You are running Q-Chem version: 5.2.1
QCSCRATCH /mnt/beegfs/tmpdir should NOT be the same!
unset QCLOCALSCR ...
#
# job setting
#
local host: compute-3-0.local
current dir: /mnt/beegfs/emonino/CBD/SF-TDDFT/wB97X-V
input file: AVQZ/CBD_sf_td_wB97X_V_avqz.inp
output file: AVQZ/CBD_sf_td_wB97X_V_avqz.log
nprocs : 0
nthreads : 1
#
# qchem installation setting
#
QC: /share/apps/common/q-chem/5.2.1
QCAUX: /share/apps/common/q-chem/5.2.1/qcaux
QCPROG: /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s
QCPROG_S: /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s
PARALLEL: -DSERIAL
QCMPI: seq
#
# qchem directory setting
#
qcrun: qchem20134
QCSCRATCH: /mnt/beegfs/tmpdir
QCLOCALSCR:
QCTMPDIR: /mnt/beegfs/tmpdir
QCFILEPREF: /mnt/beegfs/tmpdir/qchem20134
QCSAVEDIR:
workdirs: /mnt/beegfs/tmpdir/qchem20134
workdir0: /mnt/beegfs/tmpdir/qchem20134
partmpdirs =
#
# parallel setting
#
invalid QCMPI (seq) option
QCRSH: ssh
QCMPI: seq
QCMPIRUN:
QCMACHINEFILE: /mnt/beegfs/tmpdir/qchem20134/hostfile
#
# env setting
#
exported envs: QC QCAUX QCSCRATCH QCRUNNAME QCFILEPREF QCPROG QCPROG_S GUIFILE