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Running Job 1 of 1 6-31+G_d/CBD_eom_sf_ccsd_6_31G_d.inp
qchem 6-31+G_d/CBD_eom_sf_ccsd_6_31G_d.inp_2608.0 /mnt/beegfs/tmpdir/qchem2608/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s 6-31+G_d/CBD_eom_sf_ccsd_6_31G_d.inp_2608.0 /mnt/beegfs/tmpdir/qchem2608/
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 Mar 29 07:21:15 2021
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem2608//
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
Core orbitals will be frozen
Checking the input file for inconsistencies... ...done.
--------------------------------------------------------------
User input:
--------------------------------------------------------------
$comment
EOM-SF-CCSD
$end
$molecule
0 3
C 0.000000 1.017702 0.000000
C 1.017702 -0.000000 0.000000
C -1.017702 0.000000 0.000000
C -0.000000 -1.017702 0.000000
H 0.000000 2.092429 0.000000
H 2.092429 -0.000000 0.000000
H -0.000000 -2.092429 0.000000
H -2.092429 0.000000 0.000000
$end
$rem
JOBTYPE = sp
METHOD = eom-ccsd
BASIS = 6-31+G*
SCF_CONVERGENCE = 9
SF_STATES = [2,2,0,0,0,0,0,0]
PURECART = 1111
UNRESTRICTED = TRUE
RPA = FALSE
$end
--------------------------------------------------------------
----------------------------------------------------------------
Standard Nuclear Orientation (Angstroms)
I Atom X Y Z
----------------------------------------------------------------
1 C 1.0177020000 -0.0000000000 0.0000000000
2 C 0.0000000000 1.0177020000 -0.0000000000
3 C -0.0000000000 -1.0177020000 0.0000000000
4 C -1.0177020000 0.0000000000 -0.0000000000
5 H 2.0924290000 -0.0000000000 0.0000000000
6 H 0.0000000000 2.0924290000 -0.0000000000
7 H -2.0924290000 0.0000000000 -0.0000000000
8 H -0.0000000000 -2.0924290000 0.0000000000
----------------------------------------------------------------
Molecular Point Group D2h NOp = 8
Largest Abelian Subgroup D2h NOp = 8
Nuclear Repulsion Energy = 99.44981958 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) 1.439248
C ( 3) 1.439248 2.035404
C ( 4) 2.035404 1.439248 1.439248
H ( 5) 1.074727 2.326795 2.326795 3.110131
H ( 6) 2.326795 1.074727 3.110131 2.326795 2.959141
H ( 7) 3.110131 2.326795 2.326795 1.074727 4.184858 2.959141
H ( 8) 2.326795 3.110131 1.074727 2.326795 2.959141 4.184858
H ( 7)
H ( 8) 2.959141
A cutoff of 1.0D-14 yielded 406 shell pairs
There are 3352 function pairs ( 3702 Cartesian)
Smallest overlap matrix eigenvalue = 2.37E-05
Scale SEOQF with 1.000000e-01/1.000000e-01/1.000000e-01
Standard Electronic Orientation quadrupole field applied
Nucleus-field energy = 0.0000000023 hartrees
Guess from superposition of atomic densities
Warning: Energy on first SCF cycle will be non-variational
SAD guess density has 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 -155.1157473766 4.26e-02
2 -153.6116685752 2.93e-03
3 -153.6528956902 7.51e-04
4 -153.6562312230 1.18e-04
5 -153.6563409599 5.80e-05
6 -153.6563678974 2.82e-05
7 -153.6563766073 8.92e-06
8 -153.6563776254 1.68e-06
9 -153.6563776618 2.84e-07
10 -153.6563776628 6.39e-08
11 -153.6563776628 9.98e-09
12 -153.6563776629 1.51e-09
13 -153.6563776629 2.65e-10 Convergence criterion met
---------------------------------------
SCF time: CPU 1.26s wall 1.00s
<S^2> = 2.015622841
SCF energy in the final basis set = -153.6563776629
Total energy in the final basis set = -153.6563776629
------------------------------------------------------------------------------
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 --
-11.252 -11.251 -11.251 -11.250 -1.197 -0.899 -0.899 -0.719
1 Ag 1 B3u 1 B2u 2 Ag 3 Ag 2 B3u 2 B2u 4 Ag
-0.709 -0.566 -0.554 -0.520 -0.520 -0.290 -0.290
5 Ag 1 B1u 1 B1g 3 B3u 3 B2u 1 B2g 1 B3g
-- Virtual --
0.083 0.083 0.086 0.102 0.128 0.139 0.140 0.162
4 B3u 4 B2u 6 Ag 7 Ag 2 B1u 3 B1u 2 B1g 2 B2g
0.162 0.170 0.170 0.173 0.220 0.245 0.248 0.248
2 B3g 5 B3u 5 B2u 8 Ag 3 B1g 4 B1u 6 B3u 6 B2u
0.289 0.347 0.378 0.378 0.396 0.454 0.454 0.524
9 Ag 10 Ag 7 B3u 7 B2u 11 Ag 8 B3u 8 B2u 4 B1g
0.783 0.796 0.881 0.897 0.910 0.910 0.951 0.951
5 B1g 12 Ag 13 Ag 5 B1u 3 B2g 3 B3g 9 B3u 9 B2u
0.967 1.025 1.089 1.129 1.129 1.154 1.237 1.252
6 B1u 14 Ag 6 B1g 10 B3u 10 B2u 15 Ag 16 Ag 11 B3u
1.252 1.487 1.487 1.492 1.544 1.553 1.787 1.787
11 B2u 12 B3u 12 B2u 17 Ag 7 B1u 1 Au 4 B2g 4 B3g
1.887 1.906 2.160 2.277 2.286 2.286 2.477 2.477
18 Ag 19 Ag 7 B1g 20 Ag 13 B3u 13 B2u 5 B2g 5 B3g
2.618 2.726 2.750 2.750 2.985 2.987 2.987 3.288
2 Au 8 B1u 14 B3u 14 B2u 21 Ag 15 B2u 15 B3u 8 B1g
3.415
22 Ag
Beta MOs, Unrestricted
-- Occupied --
-11.241 -11.240 -11.240 -11.239 -1.148 -0.846 -0.846 -0.696
1 Ag 1 B3u 1 B2u 2 Ag 3 Ag 2 B3u 2 B2u 4 Ag
-0.692 -0.536 -0.509 -0.509 -0.380
5 Ag 1 B1g 3 B3u 3 B2u 1 B1u
-- Virtual --
0.076 0.076 0.085 0.085 0.088 0.103 0.138 0.141
1 B2g 1 B3g 4 B3u 4 B2u 6 Ag 7 Ag 2 B1u 2 B1g
0.171 0.171 0.174 0.180 0.205 0.205 0.220 0.256
5 B3u 5 B2u 3 B1u 8 Ag 2 B2g 2 B3g 3 B1g 6 B3u
0.256 0.293 0.352 0.380 0.404 0.404 0.414 0.462
6 B2u 9 Ag 10 Ag 4 B1u 7 B3u 7 B2u 11 Ag 8 B3u
0.462 0.535 0.791 0.835 0.887 0.954 0.966 0.966
8 B2u 4 B1g 5 B1g 12 Ag 13 Ag 5 B1u 9 B3u 9 B2u
0.977 0.977 1.033 1.044 1.097 1.144 1.144 1.167
3 B2g 3 B3g 6 B1u 14 Ag 6 B1g 10 B3u 10 B2u 15 Ag
1.245 1.269 1.269 1.499 1.499 1.500 1.600 1.625
16 Ag 11 B3u 11 B2u 12 B3u 12 B2u 17 Ag 7 B1u 1 Au
1.844 1.844 1.903 1.913 2.169 2.316 2.316 2.326
4 B2g 4 B3g 18 Ag 19 Ag 7 B1g 13 B3u 13 B2u 20 Ag
2.522 2.522 2.662 2.762 2.762 2.767 3.005 3.005
5 B2g 5 B3g 2 Au 14 B3u 14 B2u 8 B1u 15 B3u 15 B2u
3.018 3.295 3.423
21 Ag 8 B1g 22 Ag
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 22 8 5 5 2 8 15 15 80
- Beta 22 8 5 5 2 8 15 15 80
------------------------------------------------------------------------
Alpha orbitals:
- Frozen occupied 2 0 0 0 0 0 1 1 4
- Active occupied 3 1 1 1 0 1 2 2 11
- Active virtual 17 7 4 4 2 7 12 12 65
- Frozen virtual 0 0 0 0 0 0 0 0 0
------------------------------------------------------------------------
Beta orbitals:
- Frozen occupied 2 0 0 0 0 0 1 1 4
- Active occupied 3 1 0 0 0 1 2 2 9
- Active virtual 17 7 5 5 2 7 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 3.25 s wall 10.99 s
MP2 amplitudes: CPU 0.74 s wall 2.60 s
Running a double precision version
CCSD T amplitudes will be solved using DIIS.
Start Size MaxIter EConv TConv
3 7 100 1.00e-06 1.00e-04
------------------------------------------------------------------------------
Energy (a.u.) Ediff Tdiff Comment
------------------------------------------------------------------------------
-154.13602911
1 -154.15059068 1.46e-02 7.06e-01
2 -154.16436926 1.38e-02 8.44e-02
3 -154.16657914 2.21e-03 3.03e-02
4 -154.16862162 2.04e-03 1.56e-02 Switched to DIIS steps.
5 -154.16902115 4.00e-04 6.83e-03
6 -154.16902439 3.24e-06 2.12e-03
7 -154.16902275 1.64e-06 4.07e-04
8 -154.16902396 1.21e-06 1.71e-04
9 -154.16902419 2.26e-07 4.00e-05
------------------------------------------------------------------------------
-154.16902419 CCSD T converged.
End of double precision
SCF energy = -153.65637766
MP2 energy = -154.13602911
CCSD correlation energy = -0.51264652
CCSD total energy = -154.16902419
CCSD T1^2 = 0.0051 T2^2 = 0.2176 Leading amplitudes:
Amplitude Orbitals with energies
0.0361 1 (B1u) B -> 5 (B1u) B
-0.3805 0.9541
0.0284 1 (B1u) B -> 2 (B1u) B
-0.3805 0.1383
0.0184 1 (B2g) A -> 3 (B2g) A
-0.2896 0.9104
0.0184 1 (B3g) A -> 3 (B3g) A
-0.2896 0.9104
Amplitude Orbitals with energies
0.0650 1 (B3g) A 1 (B1u) B -> 3 (B1u) A 1 (B3g) B
-0.2896 -0.3805 0.1391 0.0759
-0.0650 1 (B3g) A 1 (B1u) B -> 1 (B3g) B 3 (B1u) A
-0.2896 -0.3805 0.0759 0.1391
-0.0650 1 (B1u) B 1 (B3g) A -> 3 (B1u) A 1 (B3g) B
-0.3805 -0.2896 0.1391 0.0759
0.0650 1 (B1u) B 1 (B3g) A -> 1 (B3g) B 3 (B1u) A
-0.3805 -0.2896 0.0759 0.1391
0.0650 1 (B2g) A 1 (B1u) B -> 3 (B1u) A 1 (B2g) B
-0.2896 -0.3805 0.1391 0.0759
-0.0650 1 (B2g) A 1 (B1u) B -> 1 (B2g) B 3 (B1u) A
-0.2896 -0.3805 0.0759 0.1391
-0.0650 1 (B1u) B 1 (B2g) A -> 3 (B1u) A 1 (B2g) B
-0.3805 -0.2896 0.1391 0.0759
0.0650 1 (B1u) B 1 (B2g) A -> 1 (B2g) B 3 (B1u) A
-0.3805 -0.2896 0.0759 0.1391
Computing CCSD intermediates for later calculations in double precision
Finished.
CCSD calculation: CPU 23.72 s wall 27.90 s
Solving for EOMSF-CCSD Ag transitions.
Running a double precision version
EOMSF-CCSD/MP2 right amplitudes will be solved using Davidson.
Amplitudes will be solved using standard algorithm.
Hard-coded thresholds:
LinDepThresh=1.00e-15 NormThresh=1.00e-06 ReorthogonThresh=1.00e-02
Roots MaxVec MaxIter Precond Conv Shift
2 120 60 1 1.00e-05 0.00e+00
------------------------------------------------------------------------------
Iter ConvRoots NVecs ResNorm Current eigenvalues (eV)
------------------------------------------------------------------------------
0 0 4 1.90e-01 2.6093 2.8005
1 0 6 4.46e-02 0.4043 0.7440
2 0 8 3.68e-03 -0.3556 0.1014
3 0 10 4.48e-04 -0.4210 0.0271
4 0 12 4.32e-05 -0.4260 0.0206
5 2 14 3.65e-06 -0.4275* 0.0183*
Davidson procedure converged
EOMSF transition 1/Ag
Total energy = -154.18473357 a.u. Excitation energy = -0.4275 eV.
R1^2 = 0.9628 R2^2 = 0.0372 Res^2 = 3.13e-06
Conv-d = yes
Amplitude Transitions between orbitals
-0.5959 1 (B2g) A -> 1 (B2g) B
-0.5959 1 (B3g) A -> 1 (B3g) B
-0.3291 1 (B3g) A -> 2 (B3g) B
0.3291 1 (B2g) A -> 2 (B2g) B
0.1271 1 (B1u) A -> 4 (B1u) B
Summary of significant orbitals:
Number Type Irrep Energy
14 Occ Alpha 1 (B2g) -0.2896
15 Occ Alpha 1 (B3g) -0.2896
10 Occ Alpha 1 (B1u) -0.5661
14 Vir Beta 1 (B2g) 0.0759
26 Vir Beta 2 (B2g) 0.2049
15 Vir Beta 1 (B3g) 0.0759
27 Vir Beta 2 (B3g) 0.2049
33 Vir Beta 4 (B1u) 0.3796
EOMSF transition 2/Ag
Total energy = -154.16835329 a.u. Excitation energy = 0.0183 eV.
R1^2 = 0.9428 R2^2 = 0.0572 Res^2 = 4.17e-06
Conv-d = yes
Amplitude Transitions between orbitals
0.6009 1 (B2g) A -> 1 (B2g) B
-0.6009 1 (B3g) A -> 1 (B3g) B
-0.3228 1 (B3g) A -> 2 (B3g) B
-0.3228 1 (B2g) A -> 2 (B2g) B
Summary of significant orbitals:
Number Type Irrep Energy
14 Occ Alpha 1 (B2g) -0.2896
15 Occ Alpha 1 (B3g) -0.2896
14 Vir Beta 1 (B2g) 0.0759
26 Vir Beta 2 (B2g) 0.2049
15 Vir Beta 1 (B3g) 0.0759
27 Vir Beta 2 (B3g) 0.2049
Solving for EOMSF-CCSD B1g transitions.
Running a double precision version
EOMSF-CCSD/MP2 right amplitudes will be solved using Davidson.
Amplitudes will be solved using standard algorithm.
Hard-coded thresholds:
LinDepThresh=1.00e-15 NormThresh=1.00e-06 ReorthogonThresh=1.00e-02
Roots MaxVec MaxIter Precond Conv Shift
2 120 60 1 1.00e-05 0.00e+00
------------------------------------------------------------------------------
Iter ConvRoots NVecs ResNorm Current eigenvalues (eV)
------------------------------------------------------------------------------
0 0 4 2.11e-01 5.0078 5.3182
1 0 6 5.50e-02 2.6320 2.6323
2 0 8 3.86e-03 1.6007 1.9441
3 0 10 5.53e-04 1.4653 1.8993
4 0 12 7.33e-05 1.4530 1.8994
5 2 14 6.69e-06 1.4474* 1.8984*
Davidson procedure converged
EOMSF transition 1/B1g
Total energy = -154.11583218 a.u. Excitation energy = 1.4474 eV.
R1^2 = 0.9039 R2^2 = 0.0961 Res^2 = 9.48e-06
Conv-d = yes
Amplitude Transitions between orbitals
-0.6069 1 (B2g) A -> 1 (B3g) B
-0.6069 1 (B3g) A -> 1 (B2g) B
-0.2842 1 (B2g) A -> 2 (B3g) B
0.2842 1 (B3g) A -> 2 (B2g) B
Summary of significant orbitals:
Number Type Irrep Energy
14 Occ Alpha 1 (B2g) -0.2896
15 Occ Alpha 1 (B3g) -0.2896
14 Vir Beta 1 (B2g) 0.0759
26 Vir Beta 2 (B2g) 0.2049
15 Vir Beta 1 (B3g) 0.0759
27 Vir Beta 2 (B3g) 0.2049
EOMSF transition 2/B1g
Total energy = -154.09925886 a.u. Excitation energy = 1.8984 eV.
R1^2 = 0.9407 R2^2 = 0.0593 Res^2 = 3.91e-06
Conv-d = yes
Amplitude Transitions between orbitals
0.6255 1 (B3g) A -> 1 (B2g) B
-0.6255 1 (B2g) A -> 1 (B3g) B
-0.2767 1 (B3g) A -> 2 (B2g) B
-0.2767 1 (B2g) A -> 2 (B3g) B
Summary of significant orbitals:
Number Type Irrep Energy
14 Occ Alpha 1 (B2g) -0.2896
15 Occ Alpha 1 (B3g) -0.2896
14 Vir Beta 1 (B2g) 0.0759
26 Vir Beta 2 (B2g) 0.2049
15 Vir Beta 1 (B3g) 0.0759
27 Vir Beta 2 (B3g) 0.2049
EOMSF-CCSD calculation: CPU 31.24 s wall 34.39 s
Total ccman2 time: CPU 59.94 s wall 77.42 s
--------------------------------------------------------------
Orbital Energies (a.u.) and Symmetries
--------------------------------------------------------------
Alpha MOs, Unrestricted
-- Occupied --
-11.252 -11.251 -11.251 -11.250 -1.197 -0.899 -0.899 -0.719
1 Ag 1 B3u 1 B2u 2 Ag 3 Ag 2 B3u 2 B2u 4 Ag
-0.709 -0.566 -0.554 -0.520 -0.520 -0.290 -0.290
5 Ag 1 B1u 1 B1g 3 B3u 3 B2u 1 B2g 1 B3g
-- Virtual --
0.083 0.083 0.086 0.102 0.128 0.139 0.140 0.162
4 B3u 4 B2u 6 Ag 7 Ag 2 B1u 3 B1u 2 B1g 2 B2g
0.162 0.170 0.170 0.173 0.220 0.245 0.248 0.248
2 B3g 5 B3u 5 B2u 8 Ag 3 B1g 4 B1u 6 B3u 6 B2u
0.289 0.347 0.378 0.378 0.396 0.454 0.454 0.524
9 Ag 10 Ag 7 B3u 7 B2u 11 Ag 8 B3u 8 B2u 4 B1g
0.783 0.796 0.881 0.897 0.910 0.910 0.951 0.951
5 B1g 12 Ag 13 Ag 5 B1u 3 B2g 3 B3g 9 B3u 9 B2u
0.967 1.025 1.089 1.129 1.129 1.154 1.237 1.252
6 B1u 14 Ag 6 B1g 10 B3u 10 B2u 15 Ag 16 Ag 11 B3u
1.252 1.487 1.487 1.492 1.544 1.553 1.787 1.787
11 B2u 12 B3u 12 B2u 17 Ag 7 B1u 1 Au 4 B2g 4 B3g
1.887 1.906 2.160 2.277 2.286 2.286 2.477 2.477
18 Ag 19 Ag 7 B1g 20 Ag 13 B3u 13 B2u 5 B2g 5 B3g
2.618 2.726 2.750 2.750 2.985 2.987 2.987 3.288
2 Au 8 B1u 14 B3u 14 B2u 21 Ag 15 B2u 15 B3u 8 B1g
3.415
22 Ag
Beta MOs, Unrestricted
-- Occupied --
-11.241 -11.240 -11.240 -11.239 -1.148 -0.846 -0.846 -0.696
1 Ag 1 B3u 1 B2u 2 Ag 3 Ag 2 B3u 2 B2u 4 Ag
-0.692 -0.536 -0.509 -0.509 -0.380
5 Ag 1 B1g 3 B3u 3 B2u 1 B1u
-- Virtual --
0.076 0.076 0.085 0.085 0.088 0.103 0.138 0.141
1 B2g 1 B3g 4 B3u 4 B2u 6 Ag 7 Ag 2 B1u 2 B1g
0.171 0.171 0.174 0.180 0.205 0.205 0.220 0.256
5 B3u 5 B2u 3 B1u 8 Ag 2 B2g 2 B3g 3 B1g 6 B3u
0.256 0.293 0.352 0.380 0.404 0.404 0.414 0.462
6 B2u 9 Ag 10 Ag 4 B1u 7 B3u 7 B2u 11 Ag 8 B3u
0.462 0.535 0.791 0.835 0.887 0.954 0.966 0.966
8 B2u 4 B1g 5 B1g 12 Ag 13 Ag 5 B1u 9 B3u 9 B2u
0.977 0.977 1.033 1.044 1.097 1.144 1.144 1.167
3 B2g 3 B3g 6 B1u 14 Ag 6 B1g 10 B3u 10 B2u 15 Ag
1.245 1.269 1.269 1.499 1.499 1.500 1.600 1.625
16 Ag 11 B3u 11 B2u 12 B3u 12 B2u 17 Ag 7 B1u 1 Au
1.844 1.844 1.903 1.913 2.169 2.316 2.316 2.326
4 B2g 4 B3g 18 Ag 19 Ag 7 B1g 13 B3u 13 B2u 20 Ag
2.522 2.522 2.662 2.762 2.762 2.767 3.005 3.005
5 B2g 5 B3g 2 Au 14 B3u 14 B2u 8 B1u 15 B3u 15 B2u
3.018 3.295 3.423
21 Ag 8 B1g 22 Ag
--------------------------------------------------------------
Ground-State Mulliken Net Atomic Charges
Atom Charge (a.u.) Spin (a.u.)
--------------------------------------------------------
1 C -0.242093 0.550633
2 C -0.242093 0.550633
3 C -0.242093 0.550633
4 C -0.242093 0.550633
5 H 0.242093 -0.050633
6 H 0.242093 -0.050633
7 H 0.242093 -0.050633
8 H 0.242093 -0.050633
--------------------------------------------------------
Sum of atomic charges = 0.000000
Sum of spin charges = 2.000000
-----------------------------------------------------------------
Cartesian Multipole Moments
-----------------------------------------------------------------
Charge (ESU x 10^10)
0.0000
Dipole Moment (Debye)
X 0.0000 Y 0.0000 Z 0.0000
Tot 0.0000
Quadrupole Moments (Debye-Ang)
XX -21.8160 XY 0.0000 YY -21.8160
XZ 0.0000 YZ 0.0000 ZZ -28.0295
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 -109.5969 XXXY 0.0000 XXYY -45.6336
XYYY 0.0000 YYYY -109.5969 XXXZ 0.0000
XXYZ 0.0000 XYYZ -0.0000 YYYZ 0.0000
XXZZ -31.5652 XYZZ 0.0000 YYZZ -31.5652
XZZZ 0.0000 YZZZ 0.0000 ZZZZ -37.5868
-----------------------------------------------------------------
Archival summary:
1\1\compute-3-0.local\SP\ProcedureUnspecified\6-31+G*\44(3)\emonino\MonMar2907:22:372021MonMar2907:22:372021\0\\#,ProcedureUnspecified,6-31+G*,\\0,3\C\H,1,1.07473\C,1,1.43925,2,135\H,3,1.07473,1,135,2,-0,0\C,3,1.43925,1,90,2,180,0\H,5,1.07473,3,135,1,180,0\C,5,1.43925,3,90,1,-0,0\H,7,1.07473,5,135,3,180,0\\HF=-153.656378\\@
Total job time: 82.10s(wall), 62.57s(cpu)
Mon Mar 29 07:22:37 2021
*************************************************************
* *
* Thank you very much for using Q-Chem. Have a nice day. *
* *
*************************************************************

832
D4h/spin-flip/EOM-SF-CCSD/AVTZ/CBD_eom_sf_ccsd_avtz.log Normal file
View File

@ -0,0 +1,832 @@
Running Job 1 of 1 AVTZ/CBD_eom_sf_ccsd_avtz.inp
qchem AVTZ/CBD_eom_sf_ccsd_avtz.inp_6171.0 /mnt/beegfs/tmpdir/qchem6171/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s AVTZ/CBD_eom_sf_ccsd_avtz.inp_6171.0 /mnt/beegfs/tmpdir/qchem6171/
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 Mar 29 16:19:52 2021
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem6171//
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
Core orbitals will be frozen
Checking the input file for inconsistencies... ...done.
--------------------------------------------------------------
User input:
--------------------------------------------------------------
$comment
EOM-SF-CCSD
$end
$molecule
0 3
C 0.000000 1.017702 0.000000
C 1.017702 -0.000000 0.000000
C -1.017702 0.000000 0.000000
C -0.000000 -1.017702 0.000000
H 0.000000 2.092429 0.000000
H 2.092429 -0.000000 0.000000
H -0.000000 -2.092429 0.000000
H -2.092429 0.000000 0.000000
$end
$rem
JOBTYPE = sp
METHOD = eom-ccsd
BASIS = aug-cc-pVTZ
SCF_CONVERGENCE = 9
SF_STATES = [2,2,0,0,0,0,0,0]
UNRESTRICTED = TRUE
RPA = FALSE
$end
--------------------------------------------------------------
----------------------------------------------------------------
Standard Nuclear Orientation (Angstroms)
I Atom X Y Z
----------------------------------------------------------------
1 C 1.0177020000 -0.0000000000 0.0000000000
2 C 0.0000000000 1.0177020000 -0.0000000000
3 C -0.0000000000 -1.0177020000 0.0000000000
4 C -1.0177020000 0.0000000000 -0.0000000000
5 H 2.0924290000 -0.0000000000 0.0000000000
6 H 0.0000000000 2.0924290000 -0.0000000000
7 H -2.0924290000 0.0000000000 -0.0000000000
8 H -0.0000000000 -2.0924290000 0.0000000000
----------------------------------------------------------------
Molecular Point Group D2h NOp = 8
Largest Abelian Subgroup D2h NOp = 8
Nuclear Repulsion Energy = 99.44981958 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 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) 1.439248
C ( 3) 1.439248 2.035404
C ( 4) 2.035404 1.439248 1.439248
H ( 5) 1.074727 2.326795 2.326795 3.110131
H ( 6) 2.326795 1.074727 3.110131 2.326795 2.959141
H ( 7) 3.110131 2.326795 2.326795 1.074727 4.184858 2.959141
H ( 8) 2.326795 3.110131 1.074727 2.326795 2.959141 4.184858
H ( 7)
H ( 8) 2.959141
A cutoff of 1.0D-14 yielded 4262 shell pairs
There are 38566 function pairs ( 51976 Cartesian)
Smallest overlap matrix eigenvalue = 3.12E-06
Scale SEOQF with 1.000000e-01/1.000000e-01/1.000000e-01
Standard Electronic Orientation quadrupole field applied
Nucleus-field energy = 0.0000000023 hartrees
Guess from superposition of atomic densities
Warning: Energy on first SCF cycle will be non-variational
SAD guess density has 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 -155.1839420079 1.29e-02
2 -153.6595137961 8.93e-04
3 -153.7023335417 2.39e-04
4 -153.7060405833 7.83e-05
5 -153.7063173128 2.06e-05
6 -153.7063580121 9.30e-06
7 -153.7063697447 3.28e-06
8 -153.7063713936 6.24e-07
9 -153.7063714646 1.23e-07
10 -153.7063714558 2.30e-08
11 -153.7063714618 5.33e-09
12 -153.7063714618 1.66e-09
13 -153.7063714430 1.81e-09
14 -153.7063714602 1.13e-09
15 -153.7063714813 2.10e-09
16 -153.7063714598 1.41e-09
17 -153.7063714539 1.20e-09
18 -153.7063714586 1.18e-09
19 -153.7063714690 1.25e-09
20 -153.7063714523 9.27e-10 Convergence criterion met
---------------------------------------
SCF time: CPU 204.92s wall 205.00s
<S^2> = 2.018787150
SCF energy in the final basis set = -153.7063714523
Total energy in the final basis set = -153.7063714523
------------------------------------------------------------------------------
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 --
-11.250 -11.249 -11.249 -11.248 -1.192 -0.897 -0.897 -0.717
1 Ag 1 B3u 1 B2u 2 Ag 3 Ag 2 B3u 2 B2u 4 Ag
-0.707 -0.566 -0.553 -0.517 -0.517 -0.290 -0.290
5 Ag 1 B1u 1 B1g 3 B3u 3 B2u 1 B2g 1 B3g
-- Virtual --
0.031 0.036 0.036 0.048 0.095 0.101 0.111 0.111
6 Ag 4 B3u 4 B2u 7 Ag 2 B1u 2 B1g 5 B2u 5 B3u
0.115 0.115 0.117 0.121 0.131 0.140 0.140 0.141
2 B2g 2 B3g 8 Ag 3 B1u 9 Ag 6 B3u 6 B2u 10 Ag
0.164 0.184 0.214 0.214 0.263 0.269 0.269 0.273
3 B1g 4 B1u 7 B2u 7 B3u 11 Ag 8 B3u 8 B2u 12 Ag
0.280 0.300 0.308 0.332 0.332 0.337 0.337 0.339
5 B1u 4 B1g 13 Ag 3 B2g 3 B3g 9 B3u 9 B2u 14 Ag
0.348 0.374 0.393 0.393 0.393 0.403 0.420 0.420
1 Au 5 B1g 4 B2g 4 B3g 15 Ag 6 B1u 10 B3u 10 B2u
0.456 0.475 0.475 0.477 0.477 0.483 0.491 0.495
16 Ag 11 B3u 11 B2u 12 B3u 12 B2u 6 B1g 7 B1u 17 Ag
0.510 0.516 0.516 0.545 0.551 0.557 0.571 0.587
8 B1u 13 B2u 13 B3u 7 B1g 2 Au 9 B1u 18 Ag 5 B2g
0.587 0.598 0.656 0.690 0.690 0.701 0.723 0.725
5 B3g 19 Ag 8 B1g 14 B2u 14 B3u 20 Ag 9 B1g 21 Ag
0.745 0.745 0.762 0.762 0.804 0.854 0.882 0.882
15 B3u 15 B2u 6 B2g 6 B3g 22 Ag 10 B1u 16 B3u 16 B2u
0.893 0.896 0.933 0.933 0.941 0.949 0.949 0.958
11 B1u 3 Au 7 B2g 7 B3g 23 Ag 17 B3u 17 B2u 10 B1g
0.962 0.999 1.010 1.031 1.031 1.034 1.053 1.053
24 Ag 25 Ag 11 B1g 8 B3g 8 B2g 12 B1u 18 B2u 18 B3u
1.056 1.112 1.112 1.119 1.123 1.136 1.142 1.183
26 Ag 19 B3u 19 B2u 4 Au 12 B1g 27 Ag 13 B1u 20 B3u
1.183 1.188 1.192 1.230 1.230 1.258 1.258 1.272
20 B2u 28 Ag 5 Au 9 B2g 9 B3g 10 B3g 10 B2g 21 B2u
1.272 1.308 1.321 1.350 1.385 1.416 1.439 1.448
21 B3u 29 Ag 13 B1g 14 B1u 30 Ag 31 Ag 32 Ag 22 B2u
1.448 1.449 1.522 1.522 1.523 1.541 1.588 1.620
22 B3u 15 B1u 23 B3u 23 B2u 6 Au 14 B1g 16 B1u 11 B2g
1.620 1.671 1.702 1.727 1.727 1.729 1.786 1.810
11 B3g 15 B1g 7 Au 24 B3u 24 B2u 33 Ag 17 B1u 25 B2u
1.810 1.842 1.848 1.848 1.857 1.896 1.947 1.976
25 B3u 16 B1g 12 B3g 12 B2g 17 B1g 18 B1u 34 Ag 13 B2g
1.976 1.984 1.985 1.985 2.059 2.059 2.073 2.091
13 B3g 35 Ag 26 B3u 26 B2u 27 B2u 27 B3u 19 B1u 36 Ag
2.108 2.199 2.199 2.215 2.273 2.273 2.352 2.380
37 Ag 14 B2g 14 B3g 18 B1g 28 B3u 28 B2u 20 B1u 19 B1g
2.400 2.409 2.409 2.607 2.619 2.620 2.762 2.870
8 Au 29 B2u 29 B3u 38 Ag 20 B1g 39 Ag 21 B1u 30 B2u
2.870 2.902 2.968 3.131 3.133 3.138 3.138 3.201
30 B3u 40 Ag 41 Ag 22 B1u 42 Ag 15 B2g 15 B3g 21 B1g
3.218 3.241 3.243 3.284 3.284 3.381 3.397 3.397
23 B1u 9 Au 24 B1u 31 B3u 31 B2u 22 B1g 32 B3u 32 B2u
3.474 3.474 3.524 3.546 3.563 3.577 3.591 3.591
16 B2g 16 B3g 43 Ag 23 B1g 25 B1u 44 Ag 17 B2g 17 B3g
3.598 3.621 3.621 3.723 3.753 3.753 3.815 3.815
10 Au 33 B2u 33 B3u 24 B1g 18 B3g 18 B2g 34 B3u 34 B2u
3.836 3.869 3.915 3.927 3.935 3.935 3.935 3.960
45 Ag 46 Ag 47 Ag 26 B1u 11 Au 19 B2g 19 B3g 35 B3u
3.960 4.030 4.030 4.058 4.107 4.142 4.191 4.192
35 B2u 36 B3u 36 B2u 48 Ag 49 Ag 25 B1g 26 B1g 20 B3g
4.192 4.257 4.257 4.293 4.293 4.311 4.368 4.377
20 B2g 37 B3u 37 B2u 38 B3u 38 B2u 12 Au 13 Au 27 B1u
4.472 4.560 4.560 4.599 4.599 4.612 4.674 4.687
50 Ag 39 B3u 39 B2u 40 B3u 40 B2u 51 Ag 28 B1u 27 B1g
4.765 4.765 4.814 4.845 4.970 4.970 4.982 5.047
21 B3g 21 B2g 52 Ag 29 B1u 22 B2g 22 B3g 28 B1g 30 B1u
5.072 5.079 5.130 5.130 5.139 5.389 5.397 5.460
53 Ag 31 B1u 41 B2u 41 B3u 14 Au 54 Ag 55 Ag 29 B1g
5.525 5.525 5.687 5.687 5.799 5.918 5.925 5.925
23 B2g 23 B3g 42 B3u 42 B2u 30 B1g 31 B1g 43 B3u 43 B2u
6.015 6.223 6.293 6.293 6.445 6.921 6.921 7.157
56 Ag 32 B1u 44 B3u 44 B2u 57 Ag 45 B3u 45 B2u 32 B1g
7.718 14.913 15.774 17.200 17.200
58 Ag 59 Ag 60 Ag 46 B2u 46 B3u
Beta MOs, Unrestricted
-- Occupied --
-11.239 -11.238 -11.238 -11.237 -1.145 -0.844 -0.844 -0.695
1 Ag 1 B3u 1 B2u 2 Ag 3 Ag 2 B3u 2 B2u 4 Ag
-0.690 -0.536 -0.507 -0.507 -0.385
5 Ag 1 B1g 3 B3u 3 B2u 1 B1u
-- Virtual --
0.031 0.037 0.037 0.048 0.072 0.072 0.100 0.102
6 Ag 4 B3u 4 B2u 7 Ag 1 B2g 1 B3g 2 B1u 2 B1g
0.112 0.112 0.118 0.132 0.133 0.141 0.141 0.143
5 B3u 5 B2u 8 Ag 9 Ag 3 B1u 6 B3u 6 B2u 10 Ag
0.145 0.145 0.165 0.217 0.217 0.268 0.276 0.276
2 B2g 2 B3g 3 B1g 7 B3u 7 B2u 11 Ag 8 B3u 8 B2u
0.277 0.286 0.290 0.301 0.312 0.339 0.339 0.341
12 Ag 4 B1u 5 B1u 4 B1g 13 Ag 9 B3u 9 B2u 3 B2g
0.341 0.345 0.367 0.375 0.397 0.412 0.412 0.423
3 B3g 14 Ag 1 Au 5 B1g 15 Ag 4 B2g 4 B3g 10 B3u
0.423 0.444 0.457 0.482 0.482 0.485 0.495 0.495
10 B2u 6 B1u 16 Ag 11 B3u 11 B2u 6 B1g 12 B3u 12 B2u
0.509 0.514 0.523 0.523 0.524 0.551 0.553 0.577
17 Ag 7 B1u 13 B3u 13 B2u 8 B1u 7 B1g 2 Au 18 Ag
0.581 0.604 0.604 0.607 0.660 0.692 0.692 0.702
9 B1u 5 B2g 5 B3g 19 Ag 8 B1g 14 B3u 14 B2u 20 Ag
0.726 0.734 0.751 0.751 0.786 0.786 0.814 0.884
9 B1g 21 Ag 15 B3u 15 B2u 6 B2g 6 B3g 22 Ag 10 B1u
0.889 0.889 0.907 0.940 0.940 0.941 0.950 0.951
16 B3u 16 B2u 11 B1u 7 B2g 7 B3g 3 Au 23 Ag 17 B3u
0.951 0.962 0.984 1.003 1.020 1.046 1.046 1.055
17 B2u 10 B1g 24 Ag 25 Ag 11 B1g 8 B3g 8 B2g 12 B1u
1.064 1.066 1.066 1.123 1.123 1.127 1.127 1.143
26 Ag 18 B3u 18 B2u 19 B3u 19 B2u 4 Au 12 B1g 27 Ag
1.156 1.187 1.187 1.189 1.198 1.255 1.255 1.271
13 B1u 20 B3u 20 B2u 28 Ag 5 Au 9 B2g 9 B3g 10 B3g
1.271 1.274 1.274 1.319 1.323 1.365 1.388 1.422
10 B2g 21 B3u 21 B2u 29 Ag 13 B1g 14 B1u 30 Ag 31 Ag
1.448 1.455 1.455 1.463 1.529 1.529 1.533 1.548
32 Ag 22 B2u 22 B3u 15 B1u 23 B3u 23 B2u 6 Au 14 B1g
1.602 1.653 1.653 1.673 1.721 1.738 1.738 1.739
16 B1u 11 B2g 11 B3g 15 B1g 7 Au 24 B3u 24 B2u 33 Ag
1.806 1.819 1.819 1.846 1.860 1.860 1.865 1.920
17 B1u 25 B3u 25 B2u 16 B1g 12 B3g 12 B2g 17 B1g 18 B1u
1.958 1.988 1.988 1.995 1.996 1.996 2.072 2.072
34 Ag 26 B3u 26 B2u 35 Ag 13 B2g 13 B3g 27 B3u 27 B2u
2.081 2.099 2.117 2.212 2.212 2.225 2.278 2.278
19 B1u 36 Ag 37 Ag 14 B2g 14 B3g 18 B1g 28 B3u 28 B2u
2.368 2.381 2.415 2.415 2.427 2.614 2.621 2.640
20 B1u 19 B1g 29 B2u 29 B3u 8 Au 38 Ag 20 B1g 39 Ag
2.793 2.883 2.883 2.910 2.975 3.146 3.151 3.172
21 B1u 30 B2u 30 B3u 40 Ag 41 Ag 42 Ag 22 B1u 15 B2g
3.172 3.217 3.236 3.266 3.274 3.289 3.289 3.390
15 B3g 21 B1g 23 B1u 9 Au 24 B1u 31 B3u 31 B2u 22 B1g
3.413 3.413 3.494 3.494 3.530 3.549 3.583 3.585
32 B3u 32 B2u 16 B2g 16 B3g 43 Ag 23 B1g 44 Ag 25 B1u
3.611 3.611 3.614 3.639 3.639 3.732 3.767 3.767
17 B2g 17 B3g 10 Au 33 B3u 33 B2u 24 B1g 18 B3g 18 B2g
3.825 3.825 3.846 3.886 3.925 3.941 3.949 3.953
34 B3u 34 B2u 45 Ag 46 Ag 47 Ag 11 Au 26 B1u 19 B2g
3.953 3.974 3.974 4.038 4.038 4.063 4.117 4.145
19 B3g 35 B3u 35 B2u 36 B3u 36 B2u 48 Ag 49 Ag 25 B1g
4.208 4.211 4.211 4.259 4.259 4.296 4.296 4.320
26 B1g 20 B3g 20 B2g 37 B3u 37 B2u 38 B3u 38 B2u 12 Au
4.390 4.394 4.484 4.563 4.563 4.608 4.608 4.618
13 Au 27 B1u 50 Ag 39 B3u 39 B2u 40 B3u 40 B2u 51 Ag
4.689 4.695 4.779 4.779 4.820 4.847 4.972 4.972
27 B1g 28 B1u 21 B3g 21 B2g 52 Ag 29 B1u 22 B2g 22 B3g
4.982 5.048 5.075 5.089 5.130 5.130 5.153 5.393
28 B1g 30 B1u 53 Ag 31 B1u 41 B2u 41 B3u 14 Au 54 Ag
5.407 5.459 5.534 5.534 5.691 5.691 5.801 5.922
55 Ag 29 B1g 23 B2g 23 B3g 42 B3u 42 B2u 30 B1g 31 B1g
5.927 5.927 6.017 6.233 6.298 6.298 6.448 6.923
43 B3u 43 B2u 56 Ag 32 B1u 44 B3u 44 B2u 57 Ag 45 B3u
6.923 7.160 7.721 14.921 15.783 17.208 17.208
45 B2u 32 B1g 58 Ag 59 Ag 60 Ag 46 B3u 46 B2u
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 60 32 23 23 14 32 46 46 276
- Beta 60 32 23 23 14 32 46 46 276
------------------------------------------------------------------------
Alpha orbitals:
- Frozen occupied 2 0 0 0 0 0 1 1 4
- Active occupied 3 1 1 1 0 1 2 2 11
- Active virtual 55 31 22 22 14 31 43 43 261
- Frozen virtual 0 0 0 0 0 0 0 0 0
------------------------------------------------------------------------
Beta orbitals:
- Frozen occupied 2 0 0 0 0 0 1 1 4
- Active occupied 3 1 0 0 0 1 2 2 9
- Active virtual 55 31 23 23 14 31 43 43 263
- Frozen virtual 0 0 0 0 0 0 0 0 0
------------------------------------------------------------------------
Import integrals: CPU 0.00 s wall 0.00 s
Import integrals: CPU 654.13 s wall 4379.13 s
MP2 amplitudes: CPU 4.81 s wall 153.45 s
Running a double precision version
CCSD T amplitudes will be solved using DIIS.
Start Size MaxIter EConv TConv
3 7 100 1.00e-06 1.00e-04
------------------------------------------------------------------------------
Energy (a.u.) Ediff Tdiff Comment
------------------------------------------------------------------------------
-154.32342194
1 -154.32755805 4.14e-03 7.77e-01 Step took 29.58.
2 -154.34409516 1.65e-02 9.22e-02
3 -154.34501292 9.18e-04 3.23e-02
4 -154.34674733 1.73e-03 1.11e-02 Switched to DIIS steps.
5 -154.34718890 4.42e-04 7.89e-03
6 -154.34719368 4.78e-06 1.80e-03
7 -154.34719114 2.55e-06 4.79e-04
8 -154.34719138 2.39e-07 1.55e-04
9 -154.34719163 2.49e-07 4.15e-05
------------------------------------------------------------------------------
-154.34719163 CCSD T converged.
End of double precision
SCF energy = -153.70637145
MP2 energy = -154.32342194
CCSD correlation energy = -0.64082017
CCSD total energy = -154.34719163
CCSD T1^2 = 0.0048 T2^2 = 0.2398 Leading amplitudes:
Amplitude Orbitals with energies
-0.0256 1 (B1u) B -> 8 (B1u) B
-0.3848 0.5242
-0.0232 1 (B1u) B -> 2 (B1u) B
-0.3848 0.1004
0.0200 1 (B1u) B -> 9 (B1u) B
-0.3848 0.5810
0.0154 1 (B1u) B -> 12 (B1u) B
-0.3848 1.0551
Amplitude Orbitals with energies
-0.0591 1 (B3g) A 1 (B1u) B -> 4 (B1u) A 1 (B3g) B
-0.2900 -0.3848 0.1844 0.0722
0.0591 1 (B3g) A 1 (B1u) B -> 1 (B3g) B 4 (B1u) A
-0.2900 -0.3848 0.0722 0.1844
0.0591 1 (B1u) B 1 (B3g) A -> 4 (B1u) A 1 (B3g) B
-0.3848 -0.2900 0.1844 0.0722
-0.0591 1 (B1u) B 1 (B3g) A -> 1 (B3g) B 4 (B1u) A
-0.3848 -0.2900 0.0722 0.1844
-0.0591 1 (B2g) A 1 (B1u) B -> 4 (B1u) A 1 (B2g) B
-0.2900 -0.3848 0.1844 0.0722
0.0591 1 (B2g) A 1 (B1u) B -> 1 (B2g) B 4 (B1u) A
-0.2900 -0.3848 0.0722 0.1844
0.0591 1 (B1u) B 1 (B2g) A -> 4 (B1u) A 1 (B2g) B
-0.3848 -0.2900 0.1844 0.0722
-0.0591 1 (B1u) B 1 (B2g) A -> 1 (B2g) B 4 (B1u) A
-0.3848 -0.2900 0.0722 0.1844
Computing CCSD intermediates for later calculations in double precision
Finished.
CCSD calculation: CPU 1383.29 s wall 33304.12 s
Solving for EOMSF-CCSD Ag transitions.
Running a double precision version
EOMSF-CCSD/MP2 right amplitudes will be solved using Davidson.
Amplitudes will be solved using standard algorithm.
Hard-coded thresholds:
LinDepThresh=1.00e-15 NormThresh=1.00e-06 ReorthogonThresh=1.00e-02
Roots MaxVec MaxIter Precond Conv Shift
2 120 60 1 1.00e-05 0.00e+00
------------------------------------------------------------------------------
Iter ConvRoots NVecs ResNorm Current eigenvalues (eV)
------------------------------------------------------------------------------
0 0 4 2.43e-01 3.3792 3.4445
1 0 6 1.30e-01 1.2678 1.4411
2 0 8 8.43e-03 -0.1777 0.1744
3 0 10 1.15e-03 -0.3195 0.0394
4 0 12 1.10e-04 -0.3287 0.0277
5 1 14 1.01e-05 -0.3300* 0.0248
6 2 15 3.99e-06 -0.3300* 0.0243*
Davidson procedure converged
EOMSF transition 1/Ag
Total energy = -154.35931742 a.u. Excitation energy = -0.3300 eV.
R1^2 = 0.9587 R2^2 = 0.0413 Res^2 = 6.38e-06
Conv-d = yes
Amplitude Transitions between orbitals
-0.5443 1 (B3g) A -> 1 (B3g) B
-0.5443 1 (B2g) A -> 1 (B2g) B
-0.3854 1 (B3g) A -> 2 (B3g) B
0.3854 1 (B2g) A -> 2 (B2g) B
-0.1073 1 (B3g) A -> 4 (B3g) B
-0.1073 1 (B2g) A -> 4 (B2g) B
Summary of significant orbitals:
Number Type Irrep Energy
14 Occ Alpha 1 (B2g) -0.2900
15 Occ Alpha 1 (B3g) -0.2900
18 Vir Beta 1 (B2g) 0.0722
30 Vir Beta 2 (B2g) 0.1453
51 Vir Beta 4 (B2g) 0.4117
19 Vir Beta 1 (B3g) 0.0722
31 Vir Beta 2 (B3g) 0.1453
52 Vir Beta 4 (B3g) 0.4117
EOMSF transition 2/Ag
Total energy = -154.34629950 a.u. Excitation energy = 0.0243 eV.
R1^2 = 0.9428 R2^2 = 0.0572 Res^2 = 1.61e-06
Conv-d = yes
Amplitude Transitions between orbitals
-0.5498 1 (B2g) A -> 1 (B2g) B
0.5498 1 (B3g) A -> 1 (B3g) B
0.3838 1 (B2g) A -> 2 (B2g) B
0.3838 1 (B3g) A -> 2 (B3g) B
Summary of significant orbitals:
Number Type Irrep Energy
14 Occ Alpha 1 (B2g) -0.2900
15 Occ Alpha 1 (B3g) -0.2900
18 Vir Beta 1 (B2g) 0.0722
30 Vir Beta 2 (B2g) 0.1453
19 Vir Beta 1 (B3g) 0.0722
31 Vir Beta 2 (B3g) 0.1453
Solving for EOMSF-CCSD B1g transitions.
Running a double precision version
EOMSF-CCSD/MP2 right amplitudes will be solved using Davidson.
Amplitudes will be solved using standard algorithm.
Hard-coded thresholds:
LinDepThresh=1.00e-15 NormThresh=1.00e-06 ReorthogonThresh=1.00e-02
Roots MaxVec MaxIter Precond Conv Shift
2 120 60 1 1.00e-05 0.00e+00
------------------------------------------------------------------------------
Iter ConvRoots NVecs ResNorm Current eigenvalues (eV)
------------------------------------------------------------------------------
0 0 4 2.72e-01 5.4217 5.7699
1 0 6 1.54e-01 3.1812 3.3311
2 0 8 8.44e-03 1.6709 1.8453
3 0 10 1.26e-03 1.4655 1.7363
4 0 12 1.95e-04 1.4459 1.7314
5 0 14 2.24e-05 1.4390 1.7303
6 2 16 2.23e-06 1.4382* 1.7304*
Davidson procedure converged
EOMSF transition 1/B1g
Total energy = -154.29433702 a.u. Excitation energy = 1.4382 eV.
R1^2 = 0.9060 R2^2 = 0.0940 Res^2 = 3.23e-06
Conv-d = yes
Amplitude Transitions between orbitals
0.5585 1 (B2g) A -> 1 (B3g) B
0.5585 1 (B3g) A -> 1 (B2g) B
0.3577 1 (B2g) A -> 2 (B3g) B
-0.3577 1 (B3g) A -> 2 (B2g) B
Summary of significant orbitals:
Number Type Irrep Energy
14 Occ Alpha 1 (B2g) -0.2900
15 Occ Alpha 1 (B3g) -0.2900
18 Vir Beta 1 (B2g) 0.0722
30 Vir Beta 2 (B2g) 0.1453
19 Vir Beta 1 (B3g) 0.0722
31 Vir Beta 2 (B3g) 0.1453
EOMSF transition 2/B1g
Total energy = -154.28360077 a.u. Excitation energy = 1.7304 eV.
R1^2 = 0.9370 R2^2 = 0.0630 Res^2 = 1.23e-06
Conv-d = yes
Amplitude Transitions between orbitals
-0.5729 1 (B3g) A -> 1 (B2g) B
0.5729 1 (B2g) A -> 1 (B3g) B
0.3575 1 (B3g) A -> 2 (B2g) B
0.3575 1 (B2g) A -> 2 (B3g) B
Summary of significant orbitals:
Number Type Irrep Energy
14 Occ Alpha 1 (B2g) -0.2900
15 Occ Alpha 1 (B3g) -0.2900
18 Vir Beta 1 (B2g) 0.0722
30 Vir Beta 2 (B2g) 0.1453
19 Vir Beta 1 (B3g) 0.0722
31 Vir Beta 2 (B3g) 0.1453
EOMSF-CCSD calculation: CPU 1995.55 s wall 48909.45 s
Total ccman2 time: CPU 4050.07 s wall 86773.11 s
--------------------------------------------------------------
Orbital Energies (a.u.) and Symmetries
--------------------------------------------------------------
Alpha MOs, Unrestricted
-- Occupied --
-11.250 -11.249 -11.249 -11.248 -1.192 -0.897 -0.897 -0.717
1 Ag 1 B3u 1 B2u 2 Ag 3 Ag 2 B3u 2 B2u 4 Ag
-0.707 -0.566 -0.553 -0.517 -0.517 -0.290 -0.290
5 Ag 1 B1u 1 B1g 3 B3u 3 B2u 1 B2g 1 B3g
-- Virtual --
0.031 0.036 0.036 0.048 0.095 0.101 0.111 0.111
6 Ag 4 B3u 4 B2u 7 Ag 2 B1u 2 B1g 5 B2u 5 B3u
0.115 0.115 0.117 0.121 0.131 0.140 0.140 0.141
2 B2g 2 B3g 8 Ag 3 B1u 9 Ag 6 B3u 6 B2u 10 Ag
0.164 0.184 0.214 0.214 0.263 0.269 0.269 0.273
3 B1g 4 B1u 7 B2u 7 B3u 11 Ag 8 B3u 8 B2u 12 Ag
0.280 0.300 0.308 0.332 0.332 0.337 0.337 0.339
5 B1u 4 B1g 13 Ag 3 B2g 3 B3g 9 B3u 9 B2u 14 Ag
0.348 0.374 0.393 0.393 0.393 0.403 0.420 0.420
1 Au 5 B1g 4 B2g 4 B3g 15 Ag 6 B1u 10 B3u 10 B2u
0.456 0.475 0.475 0.477 0.477 0.483 0.491 0.495
16 Ag 11 B3u 11 B2u 12 B3u 12 B2u 6 B1g 7 B1u 17 Ag
0.510 0.516 0.516 0.545 0.551 0.557 0.571 0.587
8 B1u 13 B2u 13 B3u 7 B1g 2 Au 9 B1u 18 Ag 5 B2g
0.587 0.598 0.656 0.690 0.690 0.701 0.723 0.725
5 B3g 19 Ag 8 B1g 14 B2u 14 B3u 20 Ag 9 B1g 21 Ag
0.745 0.745 0.762 0.762 0.804 0.854 0.882 0.882
15 B3u 15 B2u 6 B2g 6 B3g 22 Ag 10 B1u 16 B3u 16 B2u
0.893 0.896 0.933 0.933 0.941 0.949 0.949 0.958
11 B1u 3 Au 7 B2g 7 B3g 23 Ag 17 B3u 17 B2u 10 B1g
0.962 0.999 1.010 1.031 1.031 1.034 1.053 1.053
24 Ag 25 Ag 11 B1g 8 B3g 8 B2g 12 B1u 18 B2u 18 B3u
1.056 1.112 1.112 1.119 1.123 1.136 1.142 1.183
26 Ag 19 B3u 19 B2u 4 Au 12 B1g 27 Ag 13 B1u 20 B3u
1.183 1.188 1.192 1.230 1.230 1.258 1.258 1.272
20 B2u 28 Ag 5 Au 9 B2g 9 B3g 10 B3g 10 B2g 21 B2u
1.272 1.308 1.321 1.350 1.385 1.416 1.439 1.448
21 B3u 29 Ag 13 B1g 14 B1u 30 Ag 31 Ag 32 Ag 22 B2u
1.448 1.449 1.522 1.522 1.523 1.541 1.588 1.620
22 B3u 15 B1u 23 B3u 23 B2u 6 Au 14 B1g 16 B1u 11 B2g
1.620 1.671 1.702 1.727 1.727 1.729 1.786 1.810
11 B3g 15 B1g 7 Au 24 B3u 24 B2u 33 Ag 17 B1u 25 B2u
1.810 1.842 1.848 1.848 1.857 1.896 1.947 1.976
25 B3u 16 B1g 12 B3g 12 B2g 17 B1g 18 B1u 34 Ag 13 B2g
1.976 1.984 1.985 1.985 2.059 2.059 2.073 2.091
13 B3g 35 Ag 26 B3u 26 B2u 27 B2u 27 B3u 19 B1u 36 Ag
2.108 2.199 2.199 2.215 2.273 2.273 2.352 2.380
37 Ag 14 B2g 14 B3g 18 B1g 28 B3u 28 B2u 20 B1u 19 B1g
2.400 2.409 2.409 2.607 2.619 2.620 2.762 2.870
8 Au 29 B2u 29 B3u 38 Ag 20 B1g 39 Ag 21 B1u 30 B2u
2.870 2.902 2.968 3.131 3.133 3.138 3.138 3.201
30 B3u 40 Ag 41 Ag 22 B1u 42 Ag 15 B2g 15 B3g 21 B1g
3.218 3.241 3.243 3.284 3.284 3.381 3.397 3.397
23 B1u 9 Au 24 B1u 31 B3u 31 B2u 22 B1g 32 B3u 32 B2u
3.474 3.474 3.524 3.546 3.563 3.577 3.591 3.591
16 B2g 16 B3g 43 Ag 23 B1g 25 B1u 44 Ag 17 B2g 17 B3g
3.598 3.621 3.621 3.723 3.753 3.753 3.815 3.815
10 Au 33 B2u 33 B3u 24 B1g 18 B3g 18 B2g 34 B3u 34 B2u
3.836 3.869 3.915 3.927 3.935 3.935 3.935 3.960
45 Ag 46 Ag 47 Ag 26 B1u 11 Au 19 B2g 19 B3g 35 B3u
3.960 4.030 4.030 4.058 4.107 4.142 4.191 4.192
35 B2u 36 B3u 36 B2u 48 Ag 49 Ag 25 B1g 26 B1g 20 B3g
4.192 4.257 4.257 4.293 4.293 4.311 4.368 4.377
20 B2g 37 B3u 37 B2u 38 B3u 38 B2u 12 Au 13 Au 27 B1u
4.472 4.560 4.560 4.599 4.599 4.612 4.674 4.687
50 Ag 39 B3u 39 B2u 40 B3u 40 B2u 51 Ag 28 B1u 27 B1g
4.765 4.765 4.814 4.845 4.970 4.970 4.982 5.047
21 B3g 21 B2g 52 Ag 29 B1u 22 B2g 22 B3g 28 B1g 30 B1u
5.072 5.079 5.130 5.130 5.139 5.389 5.397 5.460
53 Ag 31 B1u 41 B2u 41 B3u 14 Au 54 Ag 55 Ag 29 B1g
5.525 5.525 5.687 5.687 5.799 5.918 5.925 5.925
23 B2g 23 B3g 42 B3u 42 B2u 30 B1g 31 B1g 43 B3u 43 B2u
6.015 6.223 6.293 6.293 6.445 6.921 6.921 7.157
56 Ag 32 B1u 44 B3u 44 B2u 57 Ag 45 B3u 45 B2u 32 B1g
7.718 14.913 15.774 17.200 17.200
58 Ag 59 Ag 60 Ag 46 B2u 46 B3u
Beta MOs, Unrestricted
-- Occupied --
-11.239 -11.238 -11.238 -11.237 -1.145 -0.844 -0.844 -0.695
1 Ag 1 B3u 1 B2u 2 Ag 3 Ag 2 B3u 2 B2u 4 Ag
-0.690 -0.536 -0.507 -0.507 -0.385
5 Ag 1 B1g 3 B3u 3 B2u 1 B1u
-- Virtual --
0.031 0.037 0.037 0.048 0.072 0.072 0.100 0.102
6 Ag 4 B3u 4 B2u 7 Ag 1 B2g 1 B3g 2 B1u 2 B1g
0.112 0.112 0.118 0.132 0.133 0.141 0.141 0.143
5 B3u 5 B2u 8 Ag 9 Ag 3 B1u 6 B3u 6 B2u 10 Ag
0.145 0.145 0.165 0.217 0.217 0.268 0.276 0.276
2 B2g 2 B3g 3 B1g 7 B3u 7 B2u 11 Ag 8 B3u 8 B2u
0.277 0.286 0.290 0.301 0.312 0.339 0.339 0.341
12 Ag 4 B1u 5 B1u 4 B1g 13 Ag 9 B3u 9 B2u 3 B2g
0.341 0.345 0.367 0.375 0.397 0.412 0.412 0.423
3 B3g 14 Ag 1 Au 5 B1g 15 Ag 4 B2g 4 B3g 10 B3u
0.423 0.444 0.457 0.482 0.482 0.485 0.495 0.495
10 B2u 6 B1u 16 Ag 11 B3u 11 B2u 6 B1g 12 B3u 12 B2u
0.509 0.514 0.523 0.523 0.524 0.551 0.553 0.577
17 Ag 7 B1u 13 B3u 13 B2u 8 B1u 7 B1g 2 Au 18 Ag
0.581 0.604 0.604 0.607 0.660 0.692 0.692 0.702
9 B1u 5 B2g 5 B3g 19 Ag 8 B1g 14 B3u 14 B2u 20 Ag
0.726 0.734 0.751 0.751 0.786 0.786 0.814 0.884
9 B1g 21 Ag 15 B3u 15 B2u 6 B2g 6 B3g 22 Ag 10 B1u
0.889 0.889 0.907 0.940 0.940 0.941 0.950 0.951
16 B3u 16 B2u 11 B1u 7 B2g 7 B3g 3 Au 23 Ag 17 B3u
0.951 0.962 0.984 1.003 1.020 1.046 1.046 1.055
17 B2u 10 B1g 24 Ag 25 Ag 11 B1g 8 B3g 8 B2g 12 B1u
1.064 1.066 1.066 1.123 1.123 1.127 1.127 1.143
26 Ag 18 B3u 18 B2u 19 B3u 19 B2u 4 Au 12 B1g 27 Ag
1.156 1.187 1.187 1.189 1.198 1.255 1.255 1.271
13 B1u 20 B3u 20 B2u 28 Ag 5 Au 9 B2g 9 B3g 10 B3g
1.271 1.274 1.274 1.319 1.323 1.365 1.388 1.422
10 B2g 21 B3u 21 B2u 29 Ag 13 B1g 14 B1u 30 Ag 31 Ag
1.448 1.455 1.455 1.463 1.529 1.529 1.533 1.548
32 Ag 22 B2u 22 B3u 15 B1u 23 B3u 23 B2u 6 Au 14 B1g
1.602 1.653 1.653 1.673 1.721 1.738 1.738 1.739
16 B1u 11 B2g 11 B3g 15 B1g 7 Au 24 B3u 24 B2u 33 Ag
1.806 1.819 1.819 1.846 1.860 1.860 1.865 1.920
17 B1u 25 B3u 25 B2u 16 B1g 12 B3g 12 B2g 17 B1g 18 B1u
1.958 1.988 1.988 1.995 1.996 1.996 2.072 2.072
34 Ag 26 B3u 26 B2u 35 Ag 13 B2g 13 B3g 27 B3u 27 B2u
2.081 2.099 2.117 2.212 2.212 2.225 2.278 2.278
19 B1u 36 Ag 37 Ag 14 B2g 14 B3g 18 B1g 28 B3u 28 B2u
2.368 2.381 2.415 2.415 2.427 2.614 2.621 2.640
20 B1u 19 B1g 29 B2u 29 B3u 8 Au 38 Ag 20 B1g 39 Ag
2.793 2.883 2.883 2.910 2.975 3.146 3.151 3.172
21 B1u 30 B2u 30 B3u 40 Ag 41 Ag 42 Ag 22 B1u 15 B2g
3.172 3.217 3.236 3.266 3.274 3.289 3.289 3.390
15 B3g 21 B1g 23 B1u 9 Au 24 B1u 31 B3u 31 B2u 22 B1g
3.413 3.413 3.494 3.494 3.530 3.549 3.583 3.585
32 B3u 32 B2u 16 B2g 16 B3g 43 Ag 23 B1g 44 Ag 25 B1u
3.611 3.611 3.614 3.639 3.639 3.732 3.767 3.767
17 B2g 17 B3g 10 Au 33 B3u 33 B2u 24 B1g 18 B3g 18 B2g
3.825 3.825 3.846 3.886 3.925 3.941 3.949 3.953
34 B3u 34 B2u 45 Ag 46 Ag 47 Ag 11 Au 26 B1u 19 B2g
3.953 3.974 3.974 4.038 4.038 4.063 4.117 4.145
19 B3g 35 B3u 35 B2u 36 B3u 36 B2u 48 Ag 49 Ag 25 B1g
4.208 4.211 4.211 4.259 4.259 4.296 4.296 4.320
26 B1g 20 B3g 20 B2g 37 B3u 37 B2u 38 B3u 38 B2u 12 Au
4.390 4.394 4.484 4.563 4.563 4.608 4.608 4.618
13 Au 27 B1u 50 Ag 39 B3u 39 B2u 40 B3u 40 B2u 51 Ag
4.689 4.695 4.779 4.779 4.820 4.847 4.972 4.972
27 B1g 28 B1u 21 B3g 21 B2g 52 Ag 29 B1u 22 B2g 22 B3g
4.982 5.048 5.075 5.089 5.130 5.130 5.153 5.393
28 B1g 30 B1u 53 Ag 31 B1u 41 B2u 41 B3u 14 Au 54 Ag
5.407 5.459 5.534 5.534 5.691 5.691 5.801 5.922
55 Ag 29 B1g 23 B2g 23 B3g 42 B3u 42 B2u 30 B1g 31 B1g
5.927 5.927 6.017 6.233 6.298 6.298 6.448 6.923
43 B3u 43 B2u 56 Ag 32 B1u 44 B3u 44 B2u 57 Ag 45 B3u
6.923 7.160 7.721 14.921 15.783 17.208 17.208
45 B2u 32 B1g 58 Ag 59 Ag 60 Ag 46 B3u 46 B2u
--------------------------------------------------------------
Ground-State Mulliken Net Atomic Charges
Atom Charge (a.u.) Spin (a.u.)
--------------------------------------------------------
1 C -0.566984 0.558909
2 C -0.566976 0.558903
3 C -0.566976 0.558903
4 C -0.566984 0.558909
5 H 0.566982 -0.058907
6 H 0.566978 -0.058905
7 H 0.566982 -0.058907
8 H 0.566978 -0.058905
--------------------------------------------------------
Sum of atomic charges = 0.000000
Sum of spin charges = 2.000000
-----------------------------------------------------------------
Cartesian Multipole Moments
-----------------------------------------------------------------
Charge (ESU x 10^10)
0.0000
Dipole Moment (Debye)
X 0.0000 Y -0.0000 Z -0.0000
Tot 0.0000
Quadrupole Moments (Debye-Ang)
XX -21.7042 XY -0.0000 YY -21.7042
XZ 0.0000 YZ 0.0000 ZZ -27.7380
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 -108.4122 XXXY 0.0000 XXYY -45.3815
XYYY 0.0000 YYYY -108.4122 XXXZ 0.0000
XXYZ -0.0000 XYYZ 0.0000 YYYZ 0.0000
XXZZ -30.9184 XYZZ 0.0000 YYZZ -30.9184
XZZZ -0.0000 YZZZ 0.0000 ZZZZ -35.9482
-----------------------------------------------------------------
Archival summary:
1\1\compute-3-0.local\SP\ProcedureUnspecified\BasisUnspecified\44(3)\emonino\TueMar3016:29:332021TueMar3016:29:332021\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\C\H,1,1.07473\C,1,1.43925,2,135\H,3,1.07473,1,135,2,-0,0\C,3,1.43925,1,90,2,180,0\H,5,1.07473,3,135,1,180,0\C,5,1.43925,3,90,1,-0,0\H,7,1.07473,5,135,3,180,0\\HF=-153.706371\\@
Total job time: 86981.65s(wall), 4256.87s(cpu)
Tue Mar 30 16:29:33 2021
*************************************************************
* *
* Thank you very much for using Q-Chem. Have a nice day. *
* *
*************************************************************

4
D4h/spin-flip/EOM-SF-CC_2_3/AVDZ/CBD_eom_sf_cc2_3_avdz.log
View File

@ -924,3 +924,7 @@ Itr|ConvR|ResNormR|NVecs|Comments
0| 0 |1.8E-01 | 2 | 0| 0 |1.8E-01 | 2 |
1| 0 |4.4E-02 | 4 | 1| 0 |4.4E-02 | 4 |
2| 0 |1.2E-02 | 6 | 2| 0 |1.2E-02 | 6 |
3| 0 |3.0E-03 | 8 |
4| 0 |5.4E-04 | 10 |
5| 0 |1.5E-04 | 12 |
6| 0 |3.7E-05 | 14 |