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1
SF-ADC/sf-adc3/AVTZ/CBD_sf_adc3_avtz.log
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5 4 0 2.525e-03 3.998e-03 -0.0062 n n Subspace collapsed. 5 4 0 2.525e-03 3.998e-03 -0.0062 n n Subspace collapsed.
6 6 0 1.264e-03 1.920e-03 -0.0062 n n 6 6 0 1.264e-03 1.920e-03 -0.0062 n n
7 8 0 4.378e-04 6.569e-04 -0.0062 n n 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

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SF-CIS-D/6-31+G_d/CBD_sf_cis_d_6_31G_d.inp Normal file
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$comment
SF-CIS(D)
$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 = CIS(D)
BASIS = 6-31+G*
SCF_CONVERGENCE = 9
THRESH = 12
PURECART = 1111
EE_STATES = [2,2,0,0,0,0,0,0]
SPIN_FLIP = TRUE
UNRESTRICTED = TRUE
RPA = FALSE
$end

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SF-CIS-D/6-31+G_d/CBD_sf_cis_d_6_31G_d.log Normal file
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Running Job 1 of 1 6-31+G_d/CBD_sf_cis_d_6_31G_d.inp
qchem 6-31+G_d/CBD_sf_cis_d_6_31G_d.inp_15263.0 /mnt/beegfs/tmpdir/qchem15263/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s 6-31+G_d/CBD_sf_cis_d_6_31G_d.inp_15263.0 /mnt/beegfs/tmpdir/qchem15263/
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 07:36:22 2021
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem15263//
Jul1719 |scratch|qcdevops|jenkins|workspace|build_RNUM 6358
Processing $rem in /share/apps/common/q-chem/5.2.1/config/preferences:
MEM_TOTAL 5000
NAlpha2: 30
NElect 28
Mult 3
Checking the input file for inconsistencies... ...done.
--------------------------------------------------------------
User input:
--------------------------------------------------------------
$comment
SF-CIS(D)
$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 = CIS(D)
BASIS = 6-31+G*
SCF_CONVERGENCE = 9
THRESH = 12
PURECART = 1111
EE_STATES = [2,2,0,0,0,0,0,0]
SPIN_FLIP = TRUE
UNRESTRICTED = 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 memory of 5000 MB is distributed as follows:
MEM_STATIC is set to 192 MB
QALLOC/CCMAN JOB total memory use is 4808 MB
Warning: actual memory use might exceed 5000 MB
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
-----------------------------------------------------------------------
Hartree-Fock
A unrestricted SCF calculation will be
performed using DIIS
SCF converges when DIIS error is below 1.0e-09
---------------------------------------
Cycle Energy DIIS error
---------------------------------------
1 -155.0598004125 4.24e-02
2 -153.5721137866 2.95e-03
3 -153.6143304812 7.64e-04
4 -153.6178219347 1.27e-04
5 -153.6179419896 6.30e-05
6 -153.6179732664 2.95e-05
7 -153.6179831397 9.71e-06
8 -153.6179843431 1.88e-06
9 -153.6179843879 4.04e-07
10 -153.6179843899 1.05e-07
11 -153.6179843903 2.38e-08
12 -153.6179843900 3.09e-09
13 -153.6179843903 5.70e-10 Convergence criterion met
---------------------------------------
SCF time: CPU 0.90s wall 1.00s
<S^2> = 2.015991460
SCF energy in the final basis set = -153.6179843903
Total energy in the final basis set = -153.6179843903
------------------------------------------------------------------------------
CCMAN2: suite of methods based on coupled cluster
and equation of motion theories.
Components:
* libvmm-1.3-trunk
by Evgeny Epifanovsky, Ilya Kaliman.
* libtensor-2.5-trunk
by Evgeny Epifanovsky, Michael Wormit, Dmitry Zuev, Sam Manzer,
Ilya Kaliman.
* libcc-2.5-trunk
by Evgeny Epifanovsky, Arik Landau, Tomasz Kus, Kirill Khistyaev,
Dmitry Zuev, Prashant Manohar, Xintian Feng, Anna Krylov,
Matthew Goldey, Alec White, Thomas Jagau, Kaushik Nanda,
Anastasia Gunina, Alexander Kunitsa, Joonho Lee.
CCMAN original authors:
Anna I. Krylov, C. David Sherrill, Steven R. Gwaltney,
Edward F. C. Byrd (2000)
Sergey V. Levchenko, Lyudmila V. Slipchenko, Tao Wang,
Ana-Maria C. Cristian (2003)
Piotr A. Pieniazek, C. Melania Oana, Evgeny Epifanovsky (2007)
Prashant Manohar (2009)
------------------------------------------------------------------------------
Allocating and initializing 4808MB of RAM...
Calculation will run on 1 core.
Alpha MOs, Unrestricted
-- Occupied --
-11.257 -11.257 -11.256 -11.255 -1.193 -0.951 -0.856 -0.721
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 2 B1g
-0.709 -0.568 -0.565 -0.552 -0.467 -0.343 -0.241
3 Ag 3 B3u 1 B1u 4 Ag 3 B2u 1 B2g 1 B3g
-- Virtual --
0.082 0.084 0.086 0.101 0.128 0.137 0.139 0.157
4 B3u 4 B2u 5 Ag 3 B1g 2 B1u 1 Au 6 Ag 2 B2g
0.165 0.168 0.172 0.173 0.219 0.243 0.247 0.249
5 B3u 2 B3g 5 B2u 7 Ag 4 B1g 2 Au 6 B3u 6 B2u
0.288 0.318 0.346 0.385 0.405 0.423 0.494 0.516
5 B1g 7 B3u 8 Ag 6 B1g 7 B2u 8 B3u 8 B2u 7 B1g
0.767 0.783 0.887 0.889 0.892 0.893 0.925 0.966
9 Ag 8 B1g 3 B1u 10 Ag 3 B2g 9 B3u 3 B3g 3 Au
1.009 1.045 1.084 1.095 1.158 1.180 1.223 1.247
9 B2u 11 Ag 10 B3u 9 B1g 10 B1g 10 B2u 11 B3u 12 Ag
1.285 1.430 1.492 1.526 1.535 1.601 1.765 1.830
11 B2u 12 B3u 11 B1g 4 B1u 12 B2u 5 B1u 4 B2g 4 B3g
1.878 1.900 2.033 2.194 2.313 2.321 2.380 2.562
12 B1g 13 Ag 14 Ag 13 B2u 5 B2g 13 B3u 15 Ag 4 Au
2.611 2.711 2.753 2.816 2.886 2.967 3.079 3.300
5 B3g 14 B3u 5 Au 14 B2u 15 B3u 13 B1g 15 B2u 14 B1g
3.393
15 B1g
Beta MOs, Unrestricted
-- Occupied --
-11.246 -11.245 -11.245 -11.244 -1.144 -0.894 -0.807 -0.696
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag
-0.694 -0.558 -0.535 -0.455 -0.378
2 B1g 3 B3u 4 Ag 3 B2u 1 B1u
-- Virtual --
0.047 0.083 0.086 0.088 0.095 0.103 0.139 0.141
1 B2g 4 B3u 4 B2u 5 Ag 1 B3g 3 B1g 2 B1u 6 Ag
0.167 0.173 0.173 0.181 0.187 0.219 0.225 0.254
5 B3u 5 B2u 1 Au 7 Ag 2 B2g 4 B1g 2 B3g 6 B3u
0.259 0.293 0.347 0.351 0.376 0.403 0.425 0.429
6 B2u 5 B1g 7 B3u 8 Ag 2 Au 6 B1g 7 B2u 8 B3u
0.506 0.527 0.774 0.819 0.895 0.904 0.945 0.955
8 B2u 7 B1g 9 Ag 8 B1g 10 Ag 9 B3u 3 B1u 3 B2g
0.995 1.027 1.032 1.063 1.103 1.103 1.172 1.190
3 B3g 9 B2u 3 Au 11 Ag 10 B3u 9 B1g 10 B1g 10 B2u
1.238 1.255 1.304 1.444 1.500 1.546 1.582 1.670
11 B3u 12 Ag 11 B2u 12 B3u 11 B1g 12 B2u 4 B1u 5 B1u
1.825 1.884 1.894 1.913 2.050 2.230 2.342 2.360
4 B2g 4 B3g 12 B1g 13 Ag 14 Ag 13 B2u 13 B3u 5 B2g
2.416 2.605 2.655 2.729 2.794 2.825 2.905 3.000
15 Ag 4 Au 5 B3g 14 B3u 5 Au 14 B2u 15 B3u 13 B1g
3.096 3.308 3.402
15 B2u 14 B1g 15 B1g
Occupation and symmetry of molecular orbitals
Point group: D2h (8 irreducible representations).
Ag B1g B2g B3g Au B1u B2u B3u All
------------------------------------------------------------------------
All molecular orbitals:
- Alpha 15 15 5 5 5 5 15 15 80
- Beta 15 15 5 5 5 5 15 15 80
------------------------------------------------------------------------
Alpha orbitals:
- Frozen occupied 0 0 0 0 0 0 0 0 0
- Active occupied 4 2 1 1 0 1 3 3 15
- Active virtual 11 13 4 4 5 4 12 12 65
- Frozen virtual 0 0 0 0 0 0 0 0 0
------------------------------------------------------------------------
Beta orbitals:
- Frozen occupied 0 0 0 0 0 0 0 0 0
- Active occupied 4 2 0 0 0 1 3 3 13
- Active virtual 11 13 5 5 5 4 12 12 67
- Frozen virtual 0 0 0 0 0 0 0 0 0
------------------------------------------------------------------------
Import integrals: CPU 0.00 s wall 0.00 s
Import integrals: CPU 2.75 s wall 4.56 s
MP2 amplitudes: CPU 0.55 s wall 1.24 s
Solving for CISD Ag transitions.
CISD amplitudes will be solved using Davidson.
Roots MaxVec MaxIter Precond Conv Thresh
3 120 60 1 1.00e-05 1.00e-05
------------------------------------------------------------------------------
Vec Conv RNorm Current eigenvalues (eV)
------------------------------------------------------------------------------
3 0 6.45e-01 0.0000 6.7970 9.3147
1 6 0 6.38e-02 -12.1002 5.4476 8.9806
2 9 0 2.59e-02 -12.1802 4.6682 7.5378
3 12 0 1.43e-02 -12.3625 4.5931 6.9324
4 15 0 9.83e-03 -12.4042 4.4293 6.6304
5 18 0 1.04e-02 -12.4051 4.3868 6.5760
6 21 0 8.43e-03 -12.4095 4.3650 6.3115
7 24 0 3.38e-03 -12.4129 4.3392 6.2912
8 27 0 4.51e-03 -12.4133 4.3380 6.1877
9 30 0 1.29e-03 -12.4134 4.3253 6.1666
10 33 0 1.43e-03 -12.4137 4.3235 6.1140
11 36 1 5.33e-04 -12.4137* 4.3176 6.0971
12 38 1 6.70e-04 -12.4137* 4.3145 6.0843
13 40 1 4.54e-04 -12.4137* 4.3127 6.0732
14 42 1 6.25e-04 -12.4137* 4.3096 6.0713
15 44 1 3.07e-04 -12.4137* 4.3089 6.0618
16 46 1 1.99e-04 -12.4137* 4.3071 6.0609
17 48 1 1.77e-04 -12.4137* 4.3068 6.0558
18 50 1 7.59e-05 -12.4137* 4.3060 6.0543
19 52 1 1.19e-04 -12.4137* 4.3056 6.0525
20 54 1 4.56e-05 -12.4137* 4.3055 6.0510
21 56 1 7.68e-05 -12.4137* 4.3052 6.0505
22 58 1 3.28e-05 -12.4137* 4.3051 6.0490
23 60 2 2.52e-05 -12.4137* 4.3051* 6.0488
24 62 2 2.19e-05 -12.4137* 4.3051* 6.0481
25 64 2 1.50e-05 -12.4137* 4.3050* 6.0480
26 66 2 1.39e-05 -12.4137* 4.3050* 6.0477
27 67 2 9.56e-06 -12.4137* 4.3050* 6.0477
28 69 2 1.15e-05 -12.4137* 4.3049* 6.0475
29 70 2 5.05e-06 -12.4137* 4.3049* 6.0474
30 71 2 8.20e-06 -12.4137* 4.3049* 6.0473
31 72 3 3.24e-06 -12.4137* 4.3049* 6.0472*
32 3 0 0.00e+00
------------------------------------------------------------------------------
CISD transition 1/Ag
Total energy = -154.07418090 a.u. Excitation energy = -12.4137 eV.
R0^2 = 0.8651 R1^2 = 0.0017 R2^2 = 0.1332 Res^2 = 2.18e-06
CISD transition 2/Ag
Total energy = -153.45978155 a.u. Excitation energy = 4.3049 eV.
R0^2 = 0.0001 R1^2 = 0.9147 R2^2 = 0.0852 Res^2 = 2.62e-06
Amplitude Transitions between orbitals
0.9489 1 (B3g) A -> 2 (B3g) A
0.0703 1 (B3g) A -> 3 (B3g) A
-0.0476 1 (B1u) B -> 2 (B1u) B
0.0265 1 (B2g) A -> 2 (B2g) A
Summary of significant orbitals:
Number Type Irrep Energy
14 Occ Alpha 1 (B2g) -0.3430
15 Occ Alpha 1 (B3g) -0.2406
13 Occ Beta 1 (B1u) -0.3781
23 Vir Alpha 2 (B2g) 0.1568
25 Vir Alpha 2 (B3g) 0.1676
46 Vir Alpha 3 (B3g) 0.9247
20 Vir Beta 2 (B1u) 0.1388
CISD transition 3/Ag
Total energy = -153.39575290 a.u. Excitation energy = 6.0472 eV.
R0^2 = 0.0000 R1^2 = 0.8849 R2^2 = 0.1151 Res^2 = 4.92e-06
Amplitude Transitions between orbitals
0.9293 1 (B2g) A -> 2 (B2g) A
0.1002 1 (B1u) B -> 2 (B1u) B
0.0653 1 (B2g) A -> 3 (B2g) A
0.0344 3 (B2u) B -> 4 (B2u) B
Summary of significant orbitals:
Number Type Irrep Energy
14 Occ Alpha 1 (B2g) -0.3430
13 Occ Beta 1 (B1u) -0.3781
12 Occ Beta 3 (B2u) -0.4550
23 Vir Alpha 2 (B2g) 0.1568
44 Vir Alpha 3 (B2g) 0.8920
20 Vir Beta 2 (B1u) 0.1388
16 Vir Beta 4 (B2u) 0.0859
Solving for CISD B1g transitions.
CISD amplitudes will be solved using Davidson.
Roots MaxVec MaxIter Precond Conv Thresh
2 120 60 1 1.00e-05 1.00e-05
------------------------------------------------------------------------------
Vec Conv RNorm Current eigenvalues (eV)
------------------------------------------------------------------------------
2 0 1.42e-01 6.4767 9.4355
1 4 0 3.34e-02 4.7779 7.5965
2 6 0 2.49e-02 4.3966 6.8825
3 8 0 1.67e-02 4.2166 6.8069
4 10 0 1.25e-02 4.1919 6.6719
5 12 0 1.33e-02 4.1437 6.6706
6 14 0 9.38e-03 4.1269 6.6104
7 16 0 1.70e-02 4.1205 6.4936
8 18 0 6.30e-03 4.1085 6.3722
9 20 0 1.30e-02 4.1063 6.2916
10 22 0 5.57e-03 4.0940 6.1993
11 24 0 8.99e-03 4.0937 6.0955
12 26 0 5.84e-03 4.0844 6.0384
13 28 0 1.64e-02 4.0840 5.9308
14 30 0 6.98e-03 4.0800 5.8361
15 32 0 1.43e-02 4.0785 5.7705
16 34 0 7.34e-03 4.0774 5.6050
17 36 0 1.02e-02 4.0766 5.5840
18 38 0 7.10e-03 4.0760 5.4220
19 40 0 9.70e-03 4.0758 5.4149
20 42 0 1.02e-02 4.0750 5.2259
21 44 0 6.62e-03 4.0748 5.2116
22 46 0 6.88e-03 4.0742 5.0665
23 48 0 1.83e-03 4.0739 5.0270
24 50 0 3.21e-03 4.0738 4.9887
25 52 0 9.33e-04 4.0735 4.9513
26 54 0 1.26e-03 4.0735 4.9488
27 56 0 5.74e-04 4.0734 4.9319
28 58 1 2.40e-04 4.0733* 4.9304
29 59 1 3.06e-04 4.0733* 4.9267
30 60 1 1.20e-04 4.0733* 4.9254
31 61 1 1.54e-04 4.0733* 4.9238
32 62 1 5.37e-05 4.0733* 4.9229
33 63 1 9.82e-05 4.0733* 4.9222
34 64 1 2.39e-05 4.0733* 4.9213
35 65 1 4.15e-05 4.0733* 4.9212
36 66 1 1.66e-05 4.0733* 4.9207
37 67 1 9.98e-06 4.0733* 4.9207
38 68 1 9.34e-06 4.0733* 4.9205
39 69 2 2.58e-06 4.0733* 4.9204*
40 2 0 0.00e+00
------------------------------------------------------------------------------
CISD transition 1/B1g
Total energy = -153.46829324 a.u. Excitation energy = 4.0733 eV.
R0^2 = 0.0000 R1^2 = 0.9203 R2^2 = 0.0797 Res^2 = 7.83e-07
Amplitude Transitions between orbitals
0.9551 1 (B3g) A -> 2 (B2g) A
0.0702 1 (B3g) A -> 3 (B2g) A
0.0270 1 (B1u) A -> 1 (Au) A
-0.0248 1 (B2g) A -> 2 (B3g) A
Summary of significant orbitals:
Number Type Irrep Energy
14 Occ Alpha 1 (B2g) -0.3430
15 Occ Alpha 1 (B3g) -0.2406
11 Occ Alpha 1 (B1u) -0.5651
23 Vir Alpha 2 (B2g) 0.1568
44 Vir Alpha 3 (B2g) 0.8920
25 Vir Alpha 2 (B3g) 0.1676
21 Vir Alpha 1 (Au) 0.1368
CISD transition 2/B1g
Total energy = -153.43716158 a.u. Excitation energy = 4.9204 eV.
R0^2 = 0.0000 R1^2 = 0.5883 R2^2 = 0.4117 Res^2 = 4.38e-06
Amplitude Transitions between orbitals
-0.4614 1 (B1u) B -> 2 (Au) B
-0.4331 1 (B1u) A -> 1 (Au) A
0.3071 1 (B1u) A -> 2 (Au) A
0.2618 1 (B1u) B -> 1 (Au) B
-0.3230 1 (B1u) B 1 (B2g) A -> 1 (Au) A 1 (B2g) B
-0.3230 1 (B2g) A 1 (B1u) B -> 1 (B2g) B 1 (Au) A
0.3230 1 (B1u) B 1 (B2g) A -> 1 (B2g) B 1 (Au) A
0.3230 1 (B2g) A 1 (B1u) B -> 1 (Au) A 1 (B2g) B
-0.2733 1 (B3g) A 1 (B1u) B -> 1 (B3g) B 1 (Au) A
0.2733 1 (B3g) A 1 (B1u) B -> 1 (Au) A 1 (B3g) B
0.2733 1 (B1u) B 1 (B3g) A -> 1 (B3g) B 1 (Au) A
-0.2733 1 (B1u) B 1 (B3g) A -> 1 (Au) A 1 (B3g) B
0.2308 1 (B1u) B 1 (B2g) A -> 2 (Au) A 1 (B2g) B
0.2308 1 (B2g) A 1 (B1u) B -> 1 (B2g) B 2 (Au) A
-0.2308 1 (B1u) B 1 (B2g) A -> 1 (B2g) B 2 (Au) A
-0.2308 1 (B2g) A 1 (B1u) B -> 2 (Au) A 1 (B2g) B
0.2141 1 (B1u) B 1 (B3g) A -> 2 (B3g) B 1 (Au) A
0.2141 1 (B3g) A 1 (B1u) B -> 1 (Au) A 2 (B3g) B
-0.2141 1 (B1u) B 1 (B3g) A -> 1 (Au) A 2 (B3g) B
-0.2141 1 (B3g) A 1 (B1u) B -> 2 (B3g) B 1 (Au) A
-0.1949 1 (B3g) A 1 (B1u) B -> 2 (Au) A 1 (B3g) B
-0.1949 1 (B1u) B 1 (B3g) A -> 1 (B3g) B 2 (Au) A
0.1949 1 (B3g) A 1 (B1u) B -> 1 (B3g) B 2 (Au) A
0.1949 1 (B1u) B 1 (B3g) A -> 2 (Au) A 1 (B3g) B
0.1483 1 (B3g) A 1 (B1u) B -> 2 (B3g) B 2 (Au) A
0.1483 1 (B1u) B 1 (B3g) A -> 2 (Au) A 2 (B3g) B
-0.1483 1 (B3g) A 1 (B1u) B -> 2 (Au) A 2 (B3g) B
-0.1483 1 (B1u) B 1 (B3g) A -> 2 (B3g) B 2 (Au) A
-0.1462 1 (B1u) B 1 (B2g) A -> 2 (B2g) B 1 (Au) A
-0.1462 1 (B2g) A 1 (B1u) B -> 1 (Au) A 2 (B2g) B
0.1462 1 (B2g) A 1 (B1u) B -> 2 (B2g) B 1 (Au) A
0.1462 1 (B1u) B 1 (B2g) A -> 1 (Au) A 2 (B2g) B
0.1010 1 (B2g) A 1 (B1u) B -> 2 (Au) A 2 (B2g) B
0.1010 1 (B1u) B 1 (B2g) A -> 2 (B2g) B 2 (Au) A
-0.1010 1 (B2g) A 1 (B1u) B -> 2 (B2g) B 2 (Au) A
-0.1010 1 (B1u) B 1 (B2g) A -> 2 (Au) A 2 (B2g) B
Summary of significant orbitals:
Number Type Irrep Energy
14 Occ Alpha 1 (B2g) -0.3430
15 Occ Alpha 1 (B3g) -0.2406
11 Occ Alpha 1 (B1u) -0.5651
13 Occ Beta 1 (B1u) -0.3781
21 Vir Alpha 1 (Au) 0.1368
29 Vir Alpha 2 (Au) 0.2427
14 Vir Beta 1 (B2g) 0.0468
26 Vir Beta 2 (B2g) 0.1873
18 Vir Beta 1 (B3g) 0.0946
28 Vir Beta 2 (B3g) 0.2254
24 Vir Beta 1 (Au) 0.1730
34 Vir Beta 2 (Au) 0.3760
CISD calculation: CPU 752.32 s wall 802.00 s
Total ccman2 time: CPU 756.19 s wall 808.41 s
--------------------------------------------------------------
Orbital Energies (a.u.) and Symmetries
--------------------------------------------------------------
Alpha MOs, Unrestricted
-- Occupied --
-11.257 -11.257 -11.256 -11.255 -1.193 -0.951 -0.856 -0.721
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 2 B1g
-0.709 -0.568 -0.565 -0.552 -0.467 -0.343 -0.241
3 Ag 3 B3u 1 B1u 4 Ag 3 B2u 1 B2g 1 B3g
-- Virtual --
0.082 0.084 0.086 0.101 0.128 0.137 0.139 0.157
4 B3u 4 B2u 5 Ag 3 B1g 2 B1u 1 Au 6 Ag 2 B2g
0.165 0.168 0.172 0.173 0.219 0.243 0.247 0.249
5 B3u 2 B3g 5 B2u 7 Ag 4 B1g 2 Au 6 B3u 6 B2u
0.288 0.318 0.346 0.385 0.405 0.423 0.494 0.516
5 B1g 7 B3u 8 Ag 6 B1g 7 B2u 8 B3u 8 B2u 7 B1g
0.767 0.783 0.887 0.889 0.892 0.893 0.925 0.966
9 Ag 8 B1g 3 B1u 10 Ag 3 B2g 9 B3u 3 B3g 3 Au
1.009 1.045 1.084 1.095 1.158 1.180 1.223 1.247
9 B2u 11 Ag 10 B3u 9 B1g 10 B1g 10 B2u 11 B3u 12 Ag
1.285 1.430 1.492 1.526 1.535 1.601 1.765 1.830
11 B2u 12 B3u 11 B1g 4 B1u 12 B2u 5 B1u 4 B2g 4 B3g
1.878 1.900 2.033 2.194 2.313 2.321 2.380 2.562
12 B1g 13 Ag 14 Ag 13 B2u 5 B2g 13 B3u 15 Ag 4 Au
2.611 2.711 2.753 2.816 2.886 2.967 3.079 3.300
5 B3g 14 B3u 5 Au 14 B2u 15 B3u 13 B1g 15 B2u 14 B1g
3.393
15 B1g
Beta MOs, Unrestricted
-- Occupied --
-11.246 -11.245 -11.245 -11.244 -1.144 -0.894 -0.807 -0.696
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag
-0.694 -0.558 -0.535 -0.455 -0.378
2 B1g 3 B3u 4 Ag 3 B2u 1 B1u
-- Virtual --
0.047 0.083 0.086 0.088 0.095 0.103 0.139 0.141
1 B2g 4 B3u 4 B2u 5 Ag 1 B3g 3 B1g 2 B1u 6 Ag
0.167 0.173 0.173 0.181 0.187 0.219 0.225 0.254
5 B3u 5 B2u 1 Au 7 Ag 2 B2g 4 B1g 2 B3g 6 B3u
0.259 0.293 0.347 0.351 0.376 0.403 0.425 0.429
6 B2u 5 B1g 7 B3u 8 Ag 2 Au 6 B1g 7 B2u 8 B3u
0.506 0.527 0.774 0.819 0.895 0.904 0.945 0.955
8 B2u 7 B1g 9 Ag 8 B1g 10 Ag 9 B3u 3 B1u 3 B2g
0.995 1.027 1.032 1.063 1.103 1.103 1.172 1.190
3 B3g 9 B2u 3 Au 11 Ag 10 B3u 9 B1g 10 B1g 10 B2u
1.238 1.255 1.304 1.444 1.500 1.546 1.582 1.670
11 B3u 12 Ag 11 B2u 12 B3u 11 B1g 12 B2u 4 B1u 5 B1u
1.825 1.884 1.894 1.913 2.050 2.230 2.342 2.360
4 B2g 4 B3g 12 B1g 13 Ag 14 Ag 13 B2u 13 B3u 5 B2g
2.416 2.605 2.655 2.729 2.794 2.825 2.905 3.000
15 Ag 4 Au 5 B3g 14 B3u 5 Au 14 B2u 15 B3u 13 B1g
3.096 3.308 3.402
15 B2u 14 B1g 15 B1g
--------------------------------------------------------------
Ground-State Mulliken Net Atomic Charges
Atom Charge (a.u.) Spin (a.u.)
--------------------------------------------------------
1 C -0.243205 0.550599
2 C -0.243205 0.550599
3 C -0.243205 0.550599
4 C -0.243205 0.550599
5 H 0.243205 -0.050599
6 H 0.243205 -0.050599
7 H 0.243205 -0.050599
8 H 0.243205 -0.050599
--------------------------------------------------------
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 -20.8207 XY 0.0000 YY -22.8336
XZ -0.0000 YZ 0.0000 ZZ -28.2679
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 -134.3734 XXXY 0.0000 XXYY -32.7026
XYYY 0.0000 YYYY -117.5540 XXXZ -0.0000
XXYZ -0.0000 XYYZ -0.0000 YYYZ -0.0000
XXZZ -33.7125 XYZZ -0.0000 YYZZ -31.4025
XZZZ -0.0000 YZZZ 0.0000 ZZZZ -38.9819
-----------------------------------------------------------------
Archival summary:
1\1\compute-3-0.local\SP\ProcedureUnspecified\6-31+G*\44(3)\emonino\MonFeb107:49:532021MonFeb107:49:532021\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\\HF=-153.617984\\@
Total job time: 810.93s(wall), 758.50s(cpu)
Mon Feb 1 07:49:53 2021
*************************************************************
* *
* Thank you very much for using Q-Chem. Have a nice day. *
* *
*************************************************************

31
SF-CIS-D/AVDZ/CBD_sf_cis_avdz.inp Normal file
View File

@ -0,0 +1,31 @@
$comment
SF-CIS
$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 = HF
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

520
SF-CIS-D/AVDZ/CBD_sf_cis_avdz.log Normal file
View File

@ -0,0 +1,520 @@
Running Job 1 of 1 AVDZ/CBD_sf_cis_6_31G_d.inp
qchem AVDZ/CBD_sf_cis_6_31G_d.inp_21657.0 /mnt/beegfs/tmpdir/qchem21657/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s AVDZ/CBD_sf_cis_6_31G_d.inp_21657.0 /mnt/beegfs/tmpdir/qchem21657/
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,
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T. Stauch, T. Stein, Yu-Chuan Su, A. J. W. Thom, A. Tkatchenko,
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J. Witte, A. Yamada, Jun Yang, K. Yao, S. Yeganeh, S. R. Yost,
Zhi-Qiang You, A. Zech, Igor Ying Zhang, Xing Zhang, Yan Zhao,
Ying Zhu, B. R. Brooks, G. K. L. Chan, C. J. Cramer, M. S. Gordon,
W. J. Hehre, A. Klamt, M. W. Schmidt, C. D. Sherrill, D. G. Truhlar,
A. Aspuru-Guzik, R. Baer, A. T. Bell, N. A. Besley, Jeng-Da Chai,
A. E. DePrince, III, R. A. DiStasio Jr., A. Dreuw, B. D. Dunietz,
T. R. Furlani, Chao-Ping Hsu, Yousung Jung, Jing Kong, D. S. Lambrecht,
WanZhen Liang, C. Ochsenfeld, V. A. Rassolov, L. V. Slipchenko,
J. E. Subotnik, T. Van Voorhis, J. M. Herbert, A. I. Krylov,
P. M. W. Gill, M. Head-Gordon
Contributors to earlier versions of Q-Chem not listed above:
R. D. Adamson, B. Austin, J. Baker, G. J. O. Beran, K. Brandhorst,
S. T. Brown, E. F. C. Byrd, A. K. Chakraborty, C.-L. Cheng,
Siu Hung Chien, D. M. Chipman, D. L. Crittenden, H. Dachsel,
R. J. Doerksen, A. D. Dutoi, L. Fusti-Molnar, W. A. Goddard III,
A. Golubeva-Zadorozhnaya, S. R. Gwaltney, G. Hawkins, A. Heyden,
S. Hirata, G. Kedziora, F. J. Keil, C. Kelley, Jihan Kim, R. A. King,
R. Z. Khaliullin, P. P. Korambath, W. Kurlancheek, A. M. Lee, M. S. Lee,
S. V. Levchenko, Ching Yeh Lin, D. Liotard, R. C. Lochan, I. Lotan,
P. E. Maslen, N. Nair, D. P. O'Neill, D. Neuhauser, E. Neuscamman,
C. M. Oana, R. Olson, B. Peters, R. Peverati, P. A. Pieniazek,
Y. M. Rhee, J. Ritchie, M. A. Rohrdanz, E. Rosta, N. J. Russ,
H. F. Schaefer III, N. E. Schultz, N. Shenvi, A. C. Simmonett, A. Sodt,
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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 Sat Jan 23 18:53:31 2021
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem21657//
Jul1719 |scratch|qcdevops|jenkins|workspace|build_RNUM 6358
Processing $rem in /share/apps/common/q-chem/5.2.1/config/preferences:
MEM_TOTAL 5000
NAlpha2: 30
NElect 28
Mult 3
Checking the input file for inconsistencies... ...done.
--------------------------------------------------------------
User input:
--------------------------------------------------------------
$comment
SF-CIS
$end
$molecule
0 3
C -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 = HF
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
-----------------------------------------------------------------------
Hartree-Fock
A unrestricted SCF calculation will be
performed using DIIS
SCF converges when DIIS error is below 1.0e-09
---------------------------------------
Cycle Energy DIIS error
---------------------------------------
1 -155.1272444610 2.75e-02
2 -153.5858978634 1.86e-03
3 -153.6286839832 4.87e-04
4 -153.6322968723 1.29e-04
5 -153.6324879949 4.28e-05
6 -153.6325264889 1.94e-05
7 -153.6325378066 6.36e-06
8 -153.6325391740 1.13e-06
9 -153.6325392124 2.55e-07
10 -153.6325392141 6.10e-08
11 -153.6325392203 1.46e-08
12 -153.6325392165 2.66e-09
13 -153.6325392186 5.60e-10 Convergence criterion met
---------------------------------------
SCF time: CPU 5.56s wall 6.00s
<S^2> = 2.017753802
SCF energy in the final basis set = -153.6325392186
Total energy in the final basis set = -153.6325392186
Spin-flip UCIS calculation will be performed
CIS energy converged when residual is below 10e- 6
---------------------------------------------------
Iter Rts Conv Rts Left Ttl Dev Max Dev
---------------------------------------------------
1 0 20 0.018273 0.002269
2 0 20 0.011401 0.001675
3 0 20 0.004792 0.001012
4 0 20 0.002257 0.000537
5 0 20 0.001794 0.000778
6 5 15 0.001700 0.001090
7 7 13 0.000734 0.000444
8 10 10 0.000240 0.000140
9 17 3 0.000078 0.000047
10 17 3 0.000025 0.000013
11 19 1 0.000010 0.000002
12 20 0 0.000008 0.000001 Roots Converged
---------------------------------------------------
---------------------------------------------------
SF-CIS Excitation Energies
(The first "excited" state might be the ground state)
---------------------------------------------------
Excited state 1: excitation energy (eV) = -1.3031
Total energy for state 1: -153.68042752 au
<S**2> : 0.0829
S( 1) --> V( 4) amplitude = -0.2069 alpha
S( 1) --> V( 17) amplitude = -0.1854 alpha
S( 2) --> V( 2) amplitude = 0.8823 alpha
S( 2) --> V( 12) amplitude = 0.3157 alpha
Excited state 2: excitation energy (eV) = 0.1842
Total energy for state 2: -153.62577160 au
<S**2> : 2.0497
S( 1) --> V( 2) amplitude = 0.6433 alpha
S( 1) --> V( 12) amplitude = 0.2514 alpha
S( 2) --> V( 4) amplitude = -0.5744 alpha
S( 2) --> V( 17) amplitude = -0.4124 alpha
Excited state 3: excitation energy (eV) = 2.4177
Total energy for state 3: -153.54369109 au
<S**2> : 0.0549
S( 1) --> V( 2) amplitude = 0.6695 alpha
S( 1) --> V( 12) amplitude = 0.2194 alpha
S( 2) --> V( 4) amplitude = 0.6261 alpha
S( 2) --> V( 17) amplitude = 0.3128 alpha
Excited state 4: excitation energy (eV) = 3.8600
Total energy for state 4: -153.49068554 au
<S**2> : 1.0225
S( 2) --> S( 1) amplitude = 0.9323 alpha
S( 2) --> V( 15) amplitude = 0.3327 alpha
Excited state 5: excitation energy (eV) = 4.0452
Total energy for state 5: -153.48388138 au
<S**2> : 0.0946
S( 1) --> V( 4) amplitude = -0.7718 alpha
S( 1) --> V( 17) amplitude = -0.5041 alpha
S( 2) --> V( 2) amplitude = -0.3356 alpha
Excited state 6: excitation energy (eV) = 4.2438
Total energy for state 6: -153.47658067 au
<S**2> : 1.0252
S( 2) --> S( 2) amplitude = 0.8414 alpha
S( 2) --> V( 7) amplitude = -0.3823 alpha
S( 2) --> V( 13) amplitude = 0.1986 alpha
S( 2) --> V( 20) amplitude = 0.2327 alpha
Excited state 7: excitation energy (eV) = 4.3408
Total energy for state 7: -153.47301633 au
<S**2> : 1.0242
S( 2) --> V( 1) amplitude = 0.9056 alpha
S( 2) --> V( 8) amplitude = -0.3366 alpha
S( 2) --> V( 14) amplitude = 0.1929 alpha
Excited state 8: excitation energy (eV) = 4.8231
Total energy for state 8: -153.45529267 au
<S**2> : 1.0250
D( 11) --> V( 2) amplitude = 0.5754
D( 11) --> V( 12) amplitude = 0.2367
S( 2) --> V( 10) amplitude = 0.4255 alpha
S( 2) --> V( 22) amplitude = -0.5856 alpha
S( 2) --> V( 37) amplitude = -0.1859 alpha
Excited state 9: excitation energy (eV) = 4.9648
Total energy for state 9: -153.45008800 au
<S**2> : 1.0215
S( 2) --> V( 6) amplitude = 0.9800 alpha
Excited state 10: excitation energy (eV) = 5.0202
Total energy for state 10: -153.44805098 au
<S**2> : 1.0477
D( 13) --> V( 2) amplitude = 0.8411
D( 13) --> V( 12) amplitude = 0.2966
S( 2) --> S( 2) amplitude = -0.2804 alpha
S( 2) --> V( 20) amplitude = 0.2179 alpha
Excited state 11: excitation energy (eV) = 5.1017
Total energy for state 11: -153.44505501 au
<S**2> : 1.0242
S( 2) --> V( 3) amplitude = 0.9072 alpha
S( 2) --> V( 11) amplitude = 0.3594 alpha
Excited state 12: excitation energy (eV) = 5.3000
Total energy for state 12: -153.43776800 au
<S**2> : 1.0234
S( 2) --> S( 1) amplitude = -0.1689 alpha
S( 2) --> V( 9) amplitude = 0.8948 alpha
S( 2) --> V( 15) amplitude = 0.2899 alpha
S( 2) --> V( 21) amplitude = -0.2006 alpha
Excited state 13: excitation energy (eV) = 5.7033
Total energy for state 13: -153.42294688 au
<S**2> : 1.0232
S( 2) --> V( 5) amplitude = 0.9813 alpha
Excited state 14: excitation energy (eV) = 5.7683
Total energy for state 14: -153.42055957 au
<S**2> : 1.0286
D( 13) --> V( 2) amplitude = 0.3331
S( 2) --> S( 2) amplitude = 0.3874 alpha
S( 2) --> V( 7) amplitude = 0.6627 alpha
S( 2) --> V( 20) amplitude = -0.4852 alpha
Excited state 15: excitation energy (eV) = 6.3775
Total energy for state 15: -153.39816880 au
<S**2> : 1.0235
S( 2) --> V( 1) amplitude = 0.3598 alpha
S( 2) --> V( 8) amplitude = 0.8873 alpha
S( 2) --> V( 19) amplitude = -0.1735 alpha
S( 2) --> V( 24) amplitude = -0.1868 alpha
Excited state 16: excitation energy (eV) = 6.4176
Total energy for state 16: -153.39669826 au
<S**2> : 0.9990
S( 1) --> V( 4) amplitude = 0.1657 alpha
S( 2) --> V( 2) amplitude = -0.3091 alpha
S( 2) --> V( 12) amplitude = 0.9281 alpha
Excited state 17: excitation energy (eV) = 6.5491
Total energy for state 17: -153.39186473 au
<S**2> : 1.0336
D( 12) --> V( 2) amplitude = -0.1822
S( 1) --> S( 1) amplitude = 0.8409 alpha
S( 1) --> V( 15) amplitude = 0.3188 alpha
S( 2) --> V( 3) amplitude = 0.2460 alpha
S( 2) --> V( 11) amplitude = -0.2109 alpha
Excited state 18: excitation energy (eV) = 6.5918
Total energy for state 18: -153.39029357 au
<S**2> : 1.0144
S( 2) --> V( 4) amplitude = 0.5206 alpha
S( 2) --> V( 17) amplitude = -0.8272 alpha
Excited state 19: excitation energy (eV) = 6.7253
Total energy for state 19: -153.38538733 au
<S**2> : 1.0711
D( 12) --> V( 2) amplitude = 0.8567
D( 12) --> V( 12) amplitude = 0.3248
D( 13) --> V( 22) amplitude = 0.1659
S( 1) --> S( 1) amplitude = 0.2467 alpha
Excited state 20: excitation energy (eV) = 6.8176
Total energy for state 20: -153.38199764 au
<S**2> : 1.0352
D( 10) --> V( 2) amplitude = -0.1607
D( 13) --> V( 4) amplitude = -0.2325
D( 13) --> V( 17) amplitude = -0.1563
S( 1) --> S( 2) amplitude = 0.7352 alpha
S( 1) --> V( 7) amplitude = -0.3988 alpha
S( 1) --> V( 13) amplitude = 0.1809 alpha
S( 1) --> V( 20) amplitude = 0.2131 alpha
S( 2) --> V( 14) amplitude = 0.2402 alpha
---------------------------------------------------
SETman timing summary (seconds)
CPU time 33.95s
System time 0.00s
Wall time 39.39s
--------------------------------------------------------------
Orbital Energies (a.u.) and Symmetries
--------------------------------------------------------------
Alpha MOs, Unrestricted
-- Occupied --
-11.261 -11.260 -11.259 -11.259 -1.192 -0.951 -0.855 -0.720
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 2 B1g
-0.708 -0.566 -0.564 -0.552 -0.465 -0.343 -0.240
3 Ag 3 B3u 1 B1u 4 Ag 3 B2u 1 B2g 1 B3g
-- Virtual --
0.037 0.043 0.043 0.058 0.116 0.123 0.131 0.132
5 Ag 4 B3u 4 B2u 3 B1g 2 B1u 6 Ag 5 B3u 1 Au
0.132 0.140 0.142 0.148 0.159 0.167 0.168 0.177
5 B2u 2 B2g 7 Ag 2 B3g 4 B1g 6 B3u 6 B2u 8 Ag
0.192 0.213 0.245 0.265 0.285 0.319 0.332 0.356
5 B1g 2 Au 7 B3u 7 B2u 8 B3u 9 Ag 6 B1g 8 B2u
0.361 0.383 0.411 0.421 0.428 0.431 0.448 0.454
7 B1g 3 B1u 9 B3u 10 Ag 9 B2u 8 B1g 3 B2g 3 B3g
0.468 0.471 0.514 0.517 0.527 0.573 0.577 0.603
11 Ag 4 B1u 10 B3u 3 Au 12 Ag 11 B3u 10 B2u 11 B2u
0.603 0.619 0.623 0.636 0.637 0.689 0.691 0.691
9 B1g 4 B2g 4 B3g 12 B3u 13 Ag 5 B1u 10 B1g 12 B2u
0.704 0.726 0.762 0.769 0.820 0.829 0.835 0.843
11 B1g 14 Ag 13 B3u 13 B2u 6 B1u 5 B2g 4 Au 12 B1g
0.862 0.888 0.968 0.999 1.045 1.049 1.051 1.113
5 B3g 5 Au 14 B3u 13 B1g 6 B3g 14 B2u 6 B2g 15 B2u
1.141 1.153 1.182 1.285 1.296 1.351 1.372 1.419
14 B1g 15 B3u 15 Ag 16 Ag 15 B1g 17 Ag 6 Au 7 B1u
1.476 1.502 1.517 1.579 1.598 1.622 1.653 1.676
8 B1u 16 B3u 16 B2u 18 Ag 17 B3u 19 Ag 17 B2u 16 B1g
1.699 1.731 1.753 1.788 1.822 1.827 1.846 1.905
7 B2g 20 Ag 7 B3g 17 B1g 18 B3u 8 B2g 18 B2u 8 B3g
1.919 1.962 2.034 2.116 2.137 2.179 2.202 2.239
7 Au 19 B3u 9 B1u 18 B1g 19 B2u 21 Ag 20 B3u 19 B1g
2.246 2.264 2.346 2.373 2.481 2.635 2.700 2.726
8 Au 9 B2g 20 B2u 9 B3g 22 Ag 20 B1g 9 Au 21 B2u
2.732 2.755 2.771 2.885 3.013 3.454 3.587 3.653
21 B3u 22 B2u 23 Ag 22 B3u 21 B1g 22 B1g 23 B3u 23 B2u
4.434
23 B1g
Beta MOs, Unrestricted
-- Occupied --
-11.249 -11.249 -11.248 -11.248 -1.144 -0.893 -0.807 -0.695
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag
-0.693 -0.556 -0.534 -0.453 -0.382
2 B1g 3 B3u 4 Ag 3 B2u 1 B1u
-- Virtual --
0.038 0.044 0.044 0.047 0.058 0.092 0.124 0.124
5 Ag 4 B3u 4 B2u 1 B2g 3 B1g 1 B3g 6 Ag 2 B1u
0.133 0.134 0.145 0.158 0.161 0.164 0.169 0.169
5 B3u 5 B2u 7 Ag 1 Au 4 B1g 2 B2g 6 B3u 6 B2u
0.180 0.192 0.199 0.250 0.272 0.303 0.324 0.330
8 Ag 5 B1g 2 B3g 7 B3u 7 B2u 8 B3u 9 Ag 2 Au
0.336 0.367 0.375 0.394 0.415 0.422 0.431 0.434
6 B1g 8 B2u 7 B1g 3 B1u 9 B3u 10 Ag 9 B2u 8 B1g
0.461 0.466 0.480 0.508 0.526 0.533 0.551 0.580
3 B2g 3 B3g 11 Ag 4 B1u 10 B3u 12 Ag 3 Au 11 B3u
0.581 0.616 0.626 0.639 0.645 0.651 0.655 0.703
10 B2u 9 B1g 11 B2u 13 Ag 4 B2g 12 B3u 4 B3g 12 B2u
0.705 0.707 0.715 0.728 0.768 0.777 0.844 0.851
5 B1u 10 B1g 11 B1g 14 Ag 13 B3u 13 B2u 4 Au 12 B1g
0.857 0.875 0.887 0.927 0.972 1.007 1.056 1.090
5 B2g 6 B1u 5 B3g 5 Au 14 B3u 13 B1g 14 B2u 6 B2g
1.091 1.122 1.160 1.161 1.194 1.290 1.301 1.365
6 B3g 15 B2u 14 B1g 15 B3u 15 Ag 16 Ag 15 B1g 17 Ag
1.397 1.462 1.509 1.510 1.521 1.592 1.615 1.629
6 Au 7 B1u 16 B3u 8 B1u 16 B2u 18 Ag 17 B3u 19 Ag
1.668 1.679 1.731 1.749 1.781 1.794 1.849 1.863
17 B2u 16 B1g 7 B2g 20 Ag 7 B3g 17 B1g 18 B3u 8 B2g
1.872 1.935 1.940 1.965 2.046 2.120 2.143 2.191
18 B2u 8 B3g 7 Au 19 B3u 9 B1u 18 B1g 19 B2u 21 Ag
2.208 2.262 2.283 2.284 2.351 2.394 2.494 2.639
20 B3u 19 B1g 8 Au 9 B2g 20 B2u 9 B3g 22 Ag 20 B1g
2.722 2.738 2.738 2.762 2.774 2.898 3.018 3.465
9 Au 21 B2u 21 B3u 22 B2u 23 Ag 22 B3u 21 B1g 22 B1g
3.601 3.663 4.444
23 B3u 23 B2u 23 B1g
--------------------------------------------------------------
Ground-State Mulliken Net Atomic Charges
Atom Charge (a.u.) Spin (a.u.)
--------------------------------------------------------
1 C 0.205349 0.579517
2 C 0.205349 0.579517
3 C 0.205349 0.579517
4 C 0.205349 0.579517
5 H -0.205349 -0.079517
6 H -0.205349 -0.079517
7 H -0.205349 -0.079517
8 H -0.205349 -0.079517
--------------------------------------------------------
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 -20.7234 XY 0.0000 YY -22.7866
XZ 0.0000 YZ 0.0000 ZZ -28.1376
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 -134.1328 XXXY 0.0000 XXYY -32.2292
XYYY 0.0000 YYYY -117.2622 XXXZ 0.0000
XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000
XXZZ -33.1365 XYZZ 0.0000 YYZZ -30.7357
XZZZ 0.0000 YZZZ -0.0000 ZZZZ -37.8925
-----------------------------------------------------------------
Archival summary:
1\1\compute-3-0.local\SP\HF\BasisUnspecified\44(3)\emonino\SatJan2318:54:162021SatJan2318:54:162021\0\\#,HF,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\\HF=-153.632539\\@
Total job time: 45.43s(wall), 39.64s(cpu)
Sat Jan 23 18:54:16 2021
*************************************************************
* *
* Thank you very much for using Q-Chem. Have a nice day. *
* *
*************************************************************

53
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@ -0,0 +1,53 @@
$comment
SCF_GUESS
$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 = HF
BASIS = aug-cc-pVDZ
SCF_CONVERGENCE = 9
THRESH = 12
MAX_SCF_CYCLES = 100
UNRESTRICTED = TRUE
RPA = FALSE
$end
@@@@@
$comment
SF-CIS
$end
$molecule
read
$end
$rem
JOBTYPE = sp
METHOD = HF
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 = 10
CIS_SINGLETS = TRUE
CIS_TRIPLETS = TRUE
RPA = FALSE
SCF_GUESS = READ
$end

1044
SF-CIS-D/AVQZ/CBD_sf_cis_avqz.log Normal file
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File diff suppressed because it is too large Load Diff

31
SF-CIS-D/AVTZ/CBD_sf_cis_avtz.inp Normal file
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@ -0,0 +1,31 @@
$comment
SF-CIS
$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 = HF
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
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Running Job 1 of 1 AVTZ/CBD_sf_cis_6_31G_d.inp
qchem AVTZ/CBD_sf_cis_6_31G_d.inp_22095.0 /mnt/beegfs/tmpdir/qchem22095/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s AVTZ/CBD_sf_cis_6_31G_d.inp_22095.0 /mnt/beegfs/tmpdir/qchem22095/
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,
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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,
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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,
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H. F. Schaefer III, N. E. Schultz, N. Shenvi, A. C. Simmonett, A. Sodt,
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C. F. Williams, Q. Wu, X. Xu, W. Zhang
Please cite Q-Chem as follows:
Y. Shao et al., Mol. Phys. 113, 184-215 (2015)
DOI: 10.1080/00268976.2014.952696
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Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem22095//
Jul1719 |scratch|qcdevops|jenkins|workspace|build_RNUM 6358
Processing $rem in /share/apps/common/q-chem/5.2.1/config/preferences:
MEM_TOTAL 5000
NAlpha2: 30
NElect 28
Mult 3
Checking the input file for inconsistencies... ...done.
--------------------------------------------------------------
User input:
--------------------------------------------------------------
$comment
SF-CIS
$end
$molecule
0 3
C -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 = HF
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
-----------------------------------------------------------------------
Hartree-Fock
A unrestricted SCF calculation will be
performed using DIIS
SCF converges when DIIS error is below 1.0e-09
---------------------------------------
Cycle Energy DIIS error
---------------------------------------
1 -155.1267750153 1.28e-02
2 -153.6210268892 8.97e-04
3 -153.6647929204 2.42e-04
4 -153.6686566249 7.39e-05
5 -153.6689149205 2.10e-05
6 -153.6689564117 9.43e-06
7 -153.6689683010 3.47e-06
8 -153.6689701110 7.04e-07
9 -153.6689701622 1.57e-07
10 -153.6689702021 3.83e-08
11 -153.6689702106 1.00e-08
12 -153.6689702099 3.62e-09
13 -153.6689701811 3.49e-09
14 -153.6689702394 3.36e-09
15 -153.6689701710 3.31e-09
16 -153.6689701526 3.07e-09
17 -153.6689701494 3.19e-09
18 -153.6689701271 3.50e-09
19 -153.6689701865 4.07e-09
20 -153.6689702323 1.41e-09
21 -153.6689702033 2.04e-09
22 -153.6689702594 2.90e-09
23 -153.6689702253 1.90e-09
24 -153.6689701828 1.20e-09
25 -153.6689702167 9.45e-10 Convergence criterion met
---------------------------------------
SCF time: CPU 169.00s wall 170.00s
<S^2> = 2.019209591
SCF energy in the final basis set = -153.6689702167
Total energy in the final basis set = -153.6689702167
Spin-flip UCIS calculation will be performed
CIS energy converged when residual is below 10e- 6
---------------------------------------------------
Iter Rts Conv Rts Left Ttl Dev Max Dev
---------------------------------------------------
1 0 20 0.010529 0.001342
2 0 20 0.006629 0.000889
3 0 20 0.005850 0.001684
4 0 20 0.002077 0.000379
5 0 20 0.001882 0.000747
6 3 17 0.000588 0.000228
7 7 13 0.000493 0.000311
8 14 6 0.000183 0.000126
9 16 4 0.000054 0.000036
10 18 2 0.000016 0.000008
11 19 1 0.000009 0.000002
12 20 0 0.000007 0.000001 Roots Converged
---------------------------------------------------
---------------------------------------------------
SF-CIS Excitation Energies
(The first "excited" state might be the ground state)
---------------------------------------------------
Excited state 1: excitation energy (eV) = -1.2700
Total energy for state 1: -153.71564099 au
<S**2> : 0.0852
S( 1) --> V( 4) amplitude = -0.1776 alpha
S( 1) --> V( 16) amplitude = -0.2031 alpha
S( 2) --> V( 2) amplitude = 0.8670 alpha
S( 2) --> V( 11) amplitude = -0.3403 alpha
Excited state 2: excitation energy (eV) = 0.2021
Total energy for state 2: -153.66154366 au
<S**2> : 2.0537
S( 1) --> V( 2) amplitude = -0.6307 alpha
S( 1) --> V( 11) amplitude = 0.2655 alpha
S( 2) --> V( 4) amplitude = 0.5021 alpha
S( 2) --> V( 16) amplitude = 0.4838 alpha
Excited state 3: excitation energy (eV) = 2.4312
Total energy for state 3: -153.57962704 au
<S**2> : 0.0575
S( 1) --> V( 2) amplitude = -0.6588 alpha
S( 1) --> V( 11) amplitude = 0.2430 alpha
S( 2) --> V( 4) amplitude = -0.5624 alpha
S( 2) --> V( 16) amplitude = -0.4104 alpha
Excited state 4: excitation energy (eV) = 3.8454
Total energy for state 4: -153.52765522 au
<S**2> : 1.0238
S( 2) --> S( 1) amplitude = 0.9028 alpha
S( 2) --> V( 15) amplitude = -0.3938 alpha
Excited state 5: excitation energy (eV) = 4.0721
Total energy for state 5: -153.51932295 au
<S**2> : 0.0985
S( 1) --> V( 4) amplitude = -0.6793 alpha
S( 1) --> V( 16) amplitude = -0.6058 alpha
S( 2) --> V( 2) amplitude = -0.3386 alpha
Excited state 6: excitation energy (eV) = 4.2411
Total energy for state 6: -153.51311145 au
<S**2> : 1.0264
S( 2) --> S( 2) amplitude = 0.8138 alpha
S( 2) --> V( 7) amplitude = -0.4219 alpha
S( 2) --> V( 13) amplitude = -0.1751 alpha
S( 2) --> V( 20) amplitude = 0.2460 alpha
Excited state 7: excitation energy (eV) = 4.3270
Total energy for state 7: -153.50995753 au
<S**2> : 1.0254
S( 2) --> V( 1) amplitude = 0.8753 alpha
S( 2) --> V( 8) amplitude = -0.4011 alpha
S( 2) --> V( 14) amplitude = -0.1738 alpha
Excited state 8: excitation energy (eV) = 4.7557
Total energy for state 8: -153.49420091 au
<S**2> : 1.0224
S( 2) --> V( 5) amplitude = 0.9783 alpha
Excited state 9: excitation energy (eV) = 4.8285
Total energy for state 9: -153.49152687 au
<S**2> : 1.0265
D( 11) --> V( 2) amplitude = 0.5633
D( 11) --> V( 11) amplitude = -0.2455
S( 2) --> V( 12) amplitude = 0.3465 alpha
S( 2) --> V( 25) amplitude = -0.5839 alpha
S( 2) --> V( 40) amplitude = -0.2440 alpha
S( 2) --> V( 48) amplitude = 0.1974 alpha
Excited state 10: excitation energy (eV) = 5.0028
Total energy for state 10: -153.48511996 au
<S**2> : 1.0496
D( 13) --> V( 2) amplitude = 0.8201
D( 13) --> V( 11) amplitude = -0.3181
S( 2) --> S( 2) amplitude = -0.2906 alpha
S( 2) --> V( 20) amplitude = 0.2205 alpha
Excited state 11: excitation energy (eV) = 5.0707
Total energy for state 11: -153.48262504 au
<S**2> : 1.0250
S( 2) --> V( 3) amplitude = 0.8838 alpha
S( 2) --> V( 10) amplitude = -0.4070 alpha
Excited state 12: excitation energy (eV) = 5.1407
Total energy for state 12: -153.48005187 au
<S**2> : 1.0242
S( 2) --> S( 1) amplitude = 0.2088 alpha
S( 2) --> V( 9) amplitude = 0.8808 alpha
S( 2) --> V( 15) amplitude = 0.2252 alpha
S( 2) --> V( 21) amplitude = 0.2564 alpha
S( 2) --> V( 32) amplitude = 0.2069 alpha
Excited state 13: excitation energy (eV) = 5.4941
Total energy for state 13: -153.46706517 au
<S**2> : 1.0237
S( 2) --> V( 6) amplitude = 0.9754 alpha
S( 2) --> V( 26) amplitude = -0.1833 alpha
Excited state 14: excitation energy (eV) = 5.7016
Total energy for state 14: -153.45943925 au
<S**2> : 1.0295
D( 13) --> V( 2) amplitude = 0.3377
S( 2) --> S( 2) amplitude = 0.4283 alpha
S( 2) --> V( 7) amplitude = 0.6021 alpha
S( 2) --> V( 20) amplitude = -0.4913 alpha
S( 2) --> V( 36) amplitude = -0.1711 alpha
Excited state 15: excitation energy (eV) = 6.0597
Total energy for state 15: -153.44628188 au
<S**2> : 0.9991
S( 2) --> V( 2) amplitude = 0.3440 alpha
S( 2) --> V( 11) amplitude = 0.9116 alpha
Excited state 16: excitation energy (eV) = 6.1465
Total energy for state 16: -153.44309078 au
<S**2> : 1.0245
S( 2) --> V( 1) amplitude = 0.4408 alpha
S( 2) --> V( 8) amplitude = 0.8371 alpha
S( 2) --> V( 19) amplitude = 0.1727 alpha
S( 2) --> V( 23) amplitude = -0.2413 alpha
Excited state 17: excitation energy (eV) = 6.1593
Total energy for state 17: -153.44262037 au
<S**2> : 1.0139
S( 2) --> V( 4) amplitude = -0.6520 alpha
S( 2) --> V( 16) amplitude = 0.7224 alpha
Excited state 18: excitation energy (eV) = 6.4777
Total energy for state 18: -153.43091924 au
<S**2> : 1.0382
D( 12) --> V( 2) amplitude = -0.2161
S( 1) --> S( 1) amplitude = 0.6958 alpha
S( 1) --> V( 15) amplitude = -0.3346 alpha
S( 2) --> V( 3) amplitude = 0.3408 alpha
S( 2) --> V( 10) amplitude = 0.3805 alpha
S( 2) --> V( 22) amplitude = -0.1768 alpha
Excited state 19: excitation energy (eV) = 6.5512
Total energy for state 19: -153.42821838 au
<S**2> : 1.0257
S( 2) --> S( 1) amplitude = 0.3706 alpha
S( 2) --> V( 9) amplitude = -0.2737 alpha
S( 2) --> V( 15) amplitude = 0.8462 alpha
S( 2) --> V( 35) amplitude = 0.1765 alpha
Excited state 20: excitation energy (eV) = 6.6843
Total energy for state 20: -153.42332513 au
<S**2> : 1.0685
D( 12) --> V( 2) amplitude = 0.7950
D( 12) --> V( 11) amplitude = -0.3279
S( 1) --> S( 1) amplitude = 0.3596 alpha
---------------------------------------------------
SETman timing summary (seconds)
CPU time 721.75s
System time 0.00s
Wall time 732.80s
--------------------------------------------------------------
Orbital Energies (a.u.) and Symmetries
--------------------------------------------------------------
Alpha MOs, Unrestricted
-- Occupied --
-11.255 -11.254 -11.253 -11.252 -1.188 -0.949 -0.854 -0.719
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 2 B1g
-0.707 -0.566 -0.565 -0.551 -0.464 -0.344 -0.241
3 Ag 3 B3u 1 B1u 4 Ag 3 B2u 1 B2g 1 B3g
-- Virtual --
0.031 0.036 0.036 0.048 0.095 0.101 0.110 0.110
5 Ag 4 B3u 4 B2u 3 B1g 2 B1u 6 Ag 5 B3u 5 B2u
0.114 0.117 0.117 0.120 0.130 0.139 0.141 0.141
2 B2g 2 B3g 7 Ag 1 Au 4 B1g 6 B3u 6 B2u 8 Ag
0.164 0.182 0.207 0.219 0.245 0.263 0.272 0.279
5 B1g 2 Au 7 B3u 7 B2u 8 B3u 9 Ag 6 B1g 3 B1u
0.280 0.299 0.306 0.327 0.330 0.334 0.339 0.341
8 B2u 10 Ag 7 B1g 3 B2g 9 B3u 3 B3g 11 Ag 9 B2u
0.347 0.369 0.390 0.393 0.397 0.399 0.402 0.421
4 B1u 8 B1g 4 B3g 12 Ag 4 B2g 10 B3u 3 Au 10 B2u
0.439 0.453 0.467 0.484 0.485 0.487 0.489 0.500
11 B3u 13 Ag 12 B3u 9 B1g 11 B2u 14 Ag 4 Au 12 B2u
0.506 0.515 0.532 0.537 0.552 0.556 0.570 0.579
5 B1u 13 B3u 13 B2u 10 B1g 5 Au 6 B1u 11 B1g 5 B2g
0.593 0.600 0.649 0.651 0.701 0.722 0.727 0.731
5 B3g 12 B1g 13 B1g 14 B3u 15 Ag 16 Ag 14 B2u 14 B1g
0.743 0.748 0.752 0.770 0.804 0.840 0.853 0.885
15 B2u 6 B2g 15 B3u 6 B3g 17 Ag 16 B3u 6 Au 7 B1u
0.901 0.921 0.927 0.930 0.937 0.940 0.940 0.950
8 B1u 15 B1g 16 B2u 7 B3g 7 B2g 18 Ag 17 B3u 17 B2u
0.984 0.991 1.021 1.024 1.034 1.034 1.051 1.052
19 Ag 16 B1g 20 Ag 8 B2g 8 B3g 9 B1u 18 B3u 18 B2u
1.056 1.108 1.109 1.111 1.113 1.132 1.146 1.173
17 B1g 10 B1u 19 B3u 21 Ag 19 B2u 7 Au 22 Ag 20 B2u
1.178 1.189 1.191 1.223 1.231 1.253 1.257 1.257
18 B1g 20 B3u 8 Au 9 B2g 9 B3g 10 B2g 10 B3g 21 B3u
1.276 1.285 1.337 1.353 1.382 1.412 1.413 1.424
21 B2u 19 B1g 20 B1g 11 B1u 21 B1g 23 Ag 22 B3u 24 Ag
1.439 1.465 1.492 1.527 1.538 1.550 1.571 1.616
9 Au 22 B2u 23 B2u 10 Au 25 Ag 23 B3u 12 B1u 11 B2g
1.616 1.680 1.698 1.704 1.729 1.744 1.785 1.803
11 B3g 22 B1g 13 B1u 24 B3u 26 Ag 24 B2u 11 Au 25 B3u
1.813 1.814 1.847 1.849 1.874 1.904 1.916 1.951
12 B2g 25 B2u 27 Ag 23 B1g 12 B3g 14 B1u 24 B1g 26 B3u
1.965 1.973 1.985 1.996 2.055 2.058 2.074 2.085
13 B2g 13 B3g 25 B1g 26 B2u 27 B3u 28 Ag 12 Au 27 B2u
2.101 2.153 2.192 2.226 2.243 2.281 2.334 2.362
26 B1g 14 B2g 29 Ag 14 B3g 28 B3u 28 B2u 13 Au 29 B2u
2.377 2.380 2.415 2.448 2.626 2.744 2.753 2.819
27 B1g 14 Au 28 B1g 29 B3u 30 Ag 30 B2u 15 B1u 29 B1g
2.966 2.984 2.997 3.078 3.117 3.142 3.183 3.189
30 B3u 31 Ag 30 B1g 15 B2g 32 Ag 16 B1u 15 B3g 17 B1u
3.203 3.223 3.253 3.297 3.320 3.320 3.352 3.430
33 Ag 31 B3u 15 Au 18 B1u 31 B2u 32 B3u 34 Ag 16 B2g
3.473 3.504 3.509 3.523 3.537 3.542 3.571 3.571
32 B2u 19 B1u 35 Ag 16 B3g 31 B1g 17 B3g 36 Ag 33 B3u
3.608 3.627 3.644 3.688 3.736 3.775 3.782 3.788
33 B2u 17 B2g 20 B1u 18 B2g 32 B1g 37 Ag 18 B3g 34 B3u
3.794 3.844 3.879 3.882 3.907 3.918 3.944 3.992
34 B2u 19 B2g 35 B3u 33 B1g 16 Au 38 Ag 17 Au 35 B2u
4.044 4.053 4.072 4.073 4.087 4.111 4.178 4.185
36 B3u 19 B3g 39 Ag 36 B2u 34 B1g 20 B2g 37 B3u 40 Ag
4.192 4.199 4.208 4.287 4.309 4.329 4.362 4.368
35 B1g 20 B3g 38 B3u 37 B2u 21 B1u 18 Au 38 B2u 19 Au
4.457 4.498 4.562 4.577 4.619 4.620 4.629 4.636
36 B1g 39 B3u 39 B2u 37 B1g 21 B2g 40 B3u 20 Au 40 B2u
4.681 4.805 4.840 4.899 4.908 5.020 5.027 5.052
38 B1g 41 Ag 22 B1u 21 B3g 22 B2g 42 Ag 21 Au 22 B3g
5.072 5.077 5.133 5.143 5.191 5.256 5.388 5.485
39 B1g 23 B1u 41 B3u 41 B2u 22 Au 40 B1g 43 Ag 23 B2g
5.494 5.530 5.687 5.702 5.741 5.765 5.835 6.045
42 B3u 23 B3g 41 B1g 42 B2u 44 Ag 42 B1g 43 B2u 45 Ag
6.099 6.115 6.188 6.394 6.398 6.765 6.957 6.979
43 B3u 44 B3u 23 Au 44 B2u 43 B1g 45 B3u 45 B2u 44 B1g
7.705 14.797 17.069 17.531 17.566
45 B1g 46 Ag 46 B3u 46 B1g 46 B2u
Beta MOs, Unrestricted
-- Occupied --
-11.244 -11.243 -11.243 -11.242 -1.140 -0.891 -0.805 -0.695
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag
-0.692 -0.556 -0.535 -0.452 -0.382
2 B1g 3 B3u 4 Ag 3 B2u 1 B1u
-- Virtual --
0.031 0.036 0.037 0.046 0.048 0.086 0.101 0.102
5 Ag 4 B3u 4 B2u 1 B2g 3 B1g 1 B3g 2 B1u 6 Ag
0.111 0.112 0.119 0.132 0.132 0.132 0.140 0.141
5 B3u 5 B2u 7 Ag 4 B1g 2 B2g 1 Au 6 B3u 6 B2u
0.143 0.163 0.164 0.210 0.224 0.256 0.268 0.276
8 Ag 2 B3g 5 B1g 7 B3u 7 B2u 8 B3u 9 Ag 6 B1g
0.285 0.285 0.288 0.300 0.310 0.333 0.337 0.343
8 B2u 3 B1u 2 Au 10 Ag 7 B1g 9 B3u 3 B2g 9 B2u
0.343 0.345 0.366 0.371 0.397 0.410 0.412 0.414
3 B3g 11 Ag 4 B1u 8 B1g 12 Ag 10 B3u 4 B2g 4 B3g
0.423 0.442 0.444 0.454 0.479 0.489 0.494 0.499
10 B2u 3 Au 11 B3u 13 Ag 12 B3u 14 Ag 11 B2u 9 B1g
0.509 0.512 0.519 0.521 0.543 0.548 0.554 0.576
12 B2u 4 Au 13 B3u 5 B1u 10 B1g 13 B2u 5 Au 11 B1g
0.581 0.597 0.608 0.608 0.653 0.654 0.702 0.725
6 B1u 5 B2g 12 B1g 5 B3g 13 B1g 14 B3u 15 Ag 16 Ag
0.731 0.740 0.748 0.759 0.767 0.799 0.814 0.844
14 B2u 14 B1g 15 B2u 15 B3u 6 B2g 6 B3g 17 Ag 16 B3u
0.883 0.905 0.930 0.936 0.936 0.939 0.942 0.944
6 Au 7 B1u 15 B1g 7 B3g 16 B2u 8 B1u 17 B3u 7 B2g
0.949 0.953 0.990 1.007 1.029 1.041 1.047 1.055
18 Ag 17 B2u 19 Ag 16 B1g 20 Ag 8 B2g 8 B3g 9 B1u
1.063 1.064 1.065 1.116 1.118 1.119 1.126 1.146
18 B2u 17 B1g 18 B3u 10 B1u 21 Ag 19 B3u 19 B2u 7 Au
1.151 1.177 1.179 1.194 1.197 1.247 1.255 1.260
22 Ag 20 B2u 18 B1g 20 B3u 8 Au 9 B2g 9 B3g 21 B3u
1.267 1.268 1.278 1.294 1.342 1.368 1.385 1.419
10 B2g 10 B3g 21 B2u 19 B1g 20 B1g 11 B1u 21 B1g 23 Ag
1.420 1.432 1.452 1.474 1.498 1.537 1.544 1.558
22 B3u 24 Ag 9 Au 22 B2u 23 B2u 10 Au 25 Ag 23 B3u
1.585 1.645 1.650 1.683 1.713 1.716 1.738 1.755
12 B1u 11 B2g 11 B3g 22 B1g 24 B3u 13 B1u 26 Ag 24 B2u
1.805 1.813 1.821 1.826 1.851 1.857 1.886 1.924
11 Au 25 B3u 25 B2u 12 B2g 27 Ag 23 B1g 12 B3g 24 B1g
1.928 1.955 1.987 1.991 1.996 2.001 2.067 2.068
14 B1u 26 B3u 13 B2g 13 B3g 25 B1g 26 B2u 27 B3u 28 Ag
2.082 2.097 2.111 2.169 2.200 2.237 2.248 2.286
12 Au 27 B2u 26 B1g 14 B2g 29 Ag 14 B3g 28 B3u 28 B2u
2.350 2.368 2.378 2.406 2.421 2.455 2.646 2.757
13 Au 29 B2u 27 B1g 14 Au 28 B1g 29 B3u 30 Ag 30 B2u
2.785 2.823 2.979 2.991 3.004 3.112 3.130 3.160
15 B1u 29 B1g 30 B3u 31 Ag 30 B1g 15 B2g 32 Ag 16 B1u
3.214 3.216 3.216 3.229 3.284 3.317 3.325 3.337
17 B1u 15 B3g 33 Ag 31 B3u 15 Au 18 B1u 31 B2u 32 B3u
3.364 3.453 3.484 3.513 3.527 3.541 3.542 3.564
34 Ag 16 B2g 32 B2u 35 Ag 19 B1u 16 B3g 31 B1g 17 B3g
3.577 3.586 3.627 3.647 3.660 3.703 3.746 3.783
36 Ag 33 B3u 33 B2u 17 B2g 20 B1u 18 B2g 32 B1g 37 Ag
3.798 3.799 3.801 3.859 3.895 3.899 3.926 3.927
18 B3g 34 B3u 34 B2u 19 B2g 35 B3u 33 B1g 16 Au 38 Ag
3.954 3.998 4.055 4.072 4.077 4.088 4.099 4.134
17 Au 35 B2u 36 B3u 19 B3g 39 Ag 36 B2u 34 B1g 20 B2g
4.180 4.191 4.207 4.210 4.213 4.290 4.319 4.351
37 B3u 40 Ag 35 B1g 38 B3u 20 B3g 37 B2u 21 B1u 18 Au
4.368 4.385 4.468 4.502 4.572 4.582 4.626 4.630
38 B2u 19 Au 36 B1g 39 B3u 39 B2u 37 B1g 40 B3u 21 B2g
4.639 4.648 4.685 4.810 4.842 4.910 4.911 5.022
40 B2u 20 Au 38 B1g 41 Ag 22 B1u 22 B2g 21 B3g 42 Ag
5.029 5.059 5.074 5.087 5.134 5.144 5.205 5.258
21 Au 22 B3g 39 B1g 23 B1u 41 B3u 41 B2u 22 Au 40 B1g
5.392 5.495 5.498 5.538 5.692 5.706 5.743 5.770
43 Ag 23 B2g 42 B3u 23 B3g 41 B1g 42 B2u 44 Ag 42 B1g
5.839 6.047 6.103 6.119 6.198 6.398 6.400 6.768
43 B2u 45 Ag 43 B3u 44 B3u 23 Au 44 B2u 43 B1g 45 B3u
6.958 6.983 7.707 14.806 17.076 17.539 17.575
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 -0.560243 0.559627
2 C -0.560243 0.559627
3 C -0.560243 0.559627
4 C -0.560243 0.559627
5 H 0.560243 -0.059627
6 H 0.560243 -0.059627
7 H 0.560243 -0.059627
8 H 0.560243 -0.059627
--------------------------------------------------------
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 -20.6961 XY -0.0000 YY -22.7421
XZ 0.0000 YZ 0.0000 ZZ -27.9466
Octopole Moments (Debye-Ang^2)
XXX 0.0000 XXY 0.0000 XYY -0.0000
YYY -0.0000 XXZ -0.0000 XYZ -0.0000
YYZ -0.0000 XZZ 0.0000 YZZ -0.0000
ZZZ -0.0000
Hexadecapole Moments (Debye-Ang^3)
XXXX -133.4626 XXXY -0.0000 XXYY -32.2192
XYYY -0.0000 YYYY -116.4148 XXXZ 0.0000
XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000
XXZZ -33.0532 XYZZ -0.0000 YYZZ -30.5991
XZZZ 0.0000 YZZZ -0.0000 ZZZZ -37.0856
-----------------------------------------------------------------
Archival summary:
1\1\compute-3-0.local\SP\HF\BasisUnspecified\44(3)\emonino\SatJan2319:14:102021SatJan2319:14:102021\0\\#,HF,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\\HF=-153.66897\\@
Total job time: 902.76s(wall), 891.26s(cpu)
Sat Jan 23 19:14:10 2021
*************************************************************
* *
* Thank you very much for using Q-Chem. Have a nice day. *
* *
*************************************************************

11
SF-CIS-D/q_chem Executable file
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#!/bin/bash
#SBATCH --job-name=SF-CIS(D)
#SBATCH --nodes=1
#SBATCH -n 8
#SBATCH -p q-chem
#g09 cbutadiene_opt.com
qchem 6-31+G_d/CBD_sf_cis_d_6_31G_d.inp 6-31+G_d/CBD_sf_cis_d_6_31G_d.log

49
SF-CIS-D/slurm-1152174.out Normal file
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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-CIS-D
input file: 6-31+G_d/CBD_sf_cis_d_6_31G_d.inp
output file: 6-31+G_d/CBD_sf_cis_d_6_31G_d.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: qchem15263
QCSCRATCH: /mnt/beegfs/tmpdir
QCLOCALSCR:
QCTMPDIR: /mnt/beegfs/tmpdir
QCFILEPREF: /mnt/beegfs/tmpdir/qchem15263
QCSAVEDIR:
workdirs: /mnt/beegfs/tmpdir/qchem15263
workdir0: /mnt/beegfs/tmpdir/qchem15263
partmpdirs =
#
# parallel setting
#
invalid QCMPI (seq) option
QCRSH: ssh
QCMPI: seq
QCMPIRUN:
QCMACHINEFILE: /mnt/beegfs/tmpdir/qchem15263/hostfile
#
# env setting
#
exported envs: QC QCAUX QCSCRATCH QCRUNNAME QCFILEPREF QCPROG QCPROG_S GUIFILE
remove work dirs /mnt/beegfs/tmpdir/qchem15263.0 -- /mnt/beegfs/tmpdir/qchem15263.-1
rm -rf /mnt/beegfs/tmpdir/qchem15263