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Running Job 1 of 1 6-31+G_d/CBD_sf_adc2_x_6_31G_d.inp
qchem 6-31+G_d/CBD_sf_adc2_x_6_31G_d.inp_40176.0 /mnt/beegfs/tmpdir/qchem40176/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s 6-31+G_d/CBD_sf_adc2_x_6_31G_d.inp_40176.0 /mnt/beegfs/tmpdir/qchem40176/
Welcome to Q-Chem
A Quantum Leap Into The Future Of Chemistry
Q-Chem 5.2, Q-Chem, Inc., Pleasanton, CA (2019)
Yihan Shao, Zhengting Gan, E. Epifanovsky, A. T. B. Gilbert, M. Wormit,
J. Kussmann, A. W. Lange, A. Behn, Jia Deng, Xintian Feng, D. Ghosh,
M. Goldey, P. R. Horn, L. D. Jacobson, I. Kaliman, T. Kus, A. Landau,
Jie Liu, E. I. Proynov, R. M. Richard, R. P. Steele, E. J. Sundstrom,
H. L. Woodcock III, P. M. Zimmerman, D. Zuev, B. Albrecht, E. Alguire,
S. A. Baeppler, D. Barton, Z. Benda, Y. A. Bernard, E. J. Berquist,
K. B. Bravaya, H. Burton, D. Casanova, Chun-Min Chang, Yunqing Chen,
A. Chien, K. D. Closser, M. P. Coons, S. Coriani, S. Dasgupta,
A. L. Dempwolff, M. Diedenhofen, Hainam Do, R. G. Edgar, Po-Tung Fang,
S. Faraji, S. Fatehi, Qingguo Feng, K. D. Fenk, J. Fosso-Tande,
J. Gayvert, Qinghui Ge, A. Ghysels, G. Gidofalvi, J. Gomes,
J. Gonthier, A. Gunina, D. Hait, M. W. D. Hanson-Heine,
P. H. P. Harbach, A. W. Hauser, M. F. Herbst, J. E. Herr,
E. G. Hohenstein, Z. C. Holden, Kerwin Hui, B. C. Huynh, T.-C. Jagau,
Hyunjun Ji, B. Kaduk, K. Khistyaev, Jaehoon Kim, P. Klunzinger, K. Koh,
D. Kosenkov, L. Koulias, T. Kowalczyk, C. M. Krauter, A. Kunitsa,
Ka Un Lao, A. Laurent, K. V. Lawler, Joonho Lee, D. Lefrancois,
S. Lehtola, D. S. Levine, Yi-Pei Li, You-Sheng Lin, Fenglai Liu,
E. Livshits, A. Luenser, P. Manohar, E. Mansoor, S. F. Manzer,
Shan-Ping Mao, Yuezhi Mao, N. Mardirossian, A. V. Marenich,
T. Markovich, L. A. Martinez-Martinez, S. A. Maurer, N. J. Mayhall,
S. C. McKenzie, J.-M. Mewes, P. Morgante, A. F. Morrison,
J. W. Mullinax, K. Nanda, T. S. Nguyen-Beck, R. Olivares-Amaya,
J. A. Parkhill, Zheng Pei, T. M. Perrine, F. Plasser, P. Pokhilko,
S. Prager, A. Prociuk, E. Ramos, D. R. Rehn, F. Rob, M. Scheurer,
M. Schneider, N. Sergueev, S. M. Sharada, S. Sharma, D. W. Small,
T. Stauch, T. Stein, Yu-Chuan Su, A. J. W. Thom, A. Tkatchenko,
T. Tsuchimochi, N. M. Tubman, L. Vogt, M. L. Vidal, O. Vydrov,
M. A. Watson, J. Wenzel, M. de Wergifosse, T. A. Wesolowski, A. White,
J. Witte, A. Yamada, Jun Yang, K. Yao, S. Yeganeh, S. R. Yost,
Zhi-Qiang You, A. Zech, Igor Ying Zhang, Xing Zhang, Yan Zhao,
Ying Zhu, B. R. Brooks, G. K. L. Chan, C. J. Cramer, M. S. Gordon,
W. J. Hehre, A. Klamt, M. W. Schmidt, C. D. Sherrill, D. G. Truhlar,
A. Aspuru-Guzik, R. Baer, A. T. Bell, N. A. Besley, Jeng-Da Chai,
A. E. DePrince, III, R. A. DiStasio Jr., A. Dreuw, B. D. Dunietz,
T. R. Furlani, Chao-Ping Hsu, Yousung Jung, Jing Kong, D. S. Lambrecht,
WanZhen Liang, C. Ochsenfeld, V. A. Rassolov, L. V. Slipchenko,
J. E. Subotnik, T. Van Voorhis, J. M. Herbert, A. I. Krylov,
P. M. W. Gill, M. Head-Gordon
Contributors to earlier versions of Q-Chem not listed above:
R. D. Adamson, B. Austin, J. Baker, G. J. O. Beran, K. Brandhorst,
S. T. Brown, E. F. C. Byrd, A. K. Chakraborty, C.-L. Cheng,
Siu Hung Chien, D. M. Chipman, D. L. Crittenden, H. Dachsel,
R. J. Doerksen, A. D. Dutoi, L. Fusti-Molnar, W. A. Goddard III,
A. Golubeva-Zadorozhnaya, S. R. Gwaltney, G. Hawkins, A. Heyden,
S. Hirata, G. Kedziora, F. J. Keil, C. Kelley, Jihan Kim, R. A. King,
R. Z. Khaliullin, P. P. Korambath, W. Kurlancheek, A. M. Lee, M. S. Lee,
S. V. Levchenko, Ching Yeh Lin, D. Liotard, R. C. Lochan, I. Lotan,
P. E. Maslen, N. Nair, D. P. O'Neill, D. Neuhauser, E. Neuscamman,
C. M. Oana, R. Olson, B. Peters, R. Peverati, P. A. Pieniazek,
Y. M. Rhee, J. Ritchie, M. A. Rohrdanz, E. Rosta, N. J. Russ,
H. F. Schaefer III, N. E. Schultz, N. Shenvi, A. C. Simmonett, A. Sodt,
D. Stuck, K. S. Thanthiriwatte, V. Vanovschi, Tao Wang, A. Warshel,
C. F. Williams, Q. Wu, X. Xu, W. Zhang
Please cite Q-Chem as follows:
Y. Shao et al., Mol. Phys. 113, 184-215 (2015)
DOI: 10.1080/00268976.2014.952696
Q-Chem 5.2.1 for Intel X86 EM64T Linux
Parts of Q-Chem use Armadillo 8.300.2 (Tropical Shenanigans).
http://arma.sourceforge.net/
Q-Chem begins on Tue Mar 23 10:04:16 2021
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem40176//
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-ADC2-X
$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 = ADC(2)-X
BASIS = 6-31+G*
MEM_TOTAL = 4000
MEM_STATIC = 100
SF_STATES = [2,2,0,0,0,0,0,0]
PURECART = 1111
SPIN_FLIP = TRUE
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 4000 MB is distributed as follows:
MEM_STATIC is set to 100 MB
QALLOC/CCMAN JOB total memory use is 3900 MB
Warning: actual memory use might exceed 4000 MB
Total QAlloc Memory Limit 4000 MB
Mega-Array Size 98 MB
MEM_STATIC part 100 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-11 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
An unrestricted Hartree-Fock SCF calculation will be
performed using Pulay DIIS extrapolation
SCF converges when DIIS error is below 1.0E-08
---------------------------------------
Cycle Energy DIIS Error
---------------------------------------
1 -155.1157473766 8.52E-02
2 -153.6116685753 5.44E-03
3 -153.6529060414 1.33E-03
4 -153.6562260256 1.39E-04
5 -153.6563367282 5.26E-05
6 -153.6563620453 1.17E-05
7 -153.6563726330 5.00E-06
8 -153.6563770172 1.51E-06
9 -153.6563776268 2.80E-07
10 -153.6563776600 5.33E-08
11 -153.6563776625 1.46E-08
12 -153.6563776628 1.22E-09 Convergence criterion met
---------------------------------------
<S^2> = 2.0156
SCF time: CPU 0.80 s wall 0.95 s
SCF energy in the final basis set = -153.65637766
Total energy in the final basis set = -153.65637766
================================================================================
| |
| A D C M A N |
| |
------------------------------------------------------------------------------
| |
| Components: |
| |
| - libvmm - 1.3-trunk |
| Authors: |
| Evgeny Epifanovsky, Ilya Kaliman |
| |
| - libtensor - 2.5-trunk |
| Authors: |
| Evgeny Epifanovsky, Michael Wormit, Dmitry Zuev, Sam Manzer, |
| Ilya Kaliman |
| |
| - libwfa - 1.1-beta |
| Authors: |
| Felix Plasser, Stefanie Baeppler, Benjamin Thomitzni, Michael Wormit |
| |
| - libadc - 1.1-trunk |
| Authors: |
| Michael Wormit, Adrian L. Dempwolff, Philipp H. P. Harbach, |
| Caroline Krauter, Dirk Rehn, Matthias Schneider, Jan Wenzel |
| |
| - adcman - 2.6-trunk |
| Authors: |
| Michael Wormit, Adrian L. Dempwolff, Philipp H. P. Harbach, |
| Caroline Krauter, Daniel Lefrancois, Jan-Michael Mewes, Dirk Rehn, |
| Matthias Schneider, Jan Wenzel, Andreas Dreuw |
| |
| Authors of earlier versions of ADCMAN: |
| Andreas Dreuw, Jan Hendrik Starcke, Dirk Rehn, Michael Wormit |
| |
================================================================================
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
--------------------------------------------------------------------------------
HF Summary
--------------------------------------------------------------------------------
Energy: -153.6563776628 a.u.
Dip. moment [a.u.]: [ 0.000000, 0.000000, 0.000000]
Total dipole [Debye]: 0.000000
<r^2> [a.u.]: [ 91.873110, 91.873110, 20.839241]
Total <r^2> [a.u.]: 204.585462
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
MP(2) Summary
--------------------------------------------------------------------------------
MP energy contribution: -0.4896864056 a.u.
Total energy: -154.1460640684 a.u.
Dip. moment [a.u.]: [ -0.000000, 0.000000, 0.000000]
Total dipole [Debye]: 0.000000
<r^2> [a.u.]: [ 91.814877, 91.814877, 20.604072]
Total <r^2> [a.u.]: 204.233826
--------------------------------------------------------------------------------
Starting Davidson for excited states of irrep Ag ...
--------------------------------------------------------------------------------
It NVec Conv Avg. Norm Max. Norm Conv. states Remark
--------------------------------------------------------------------------------
2 0 3.141e-01 4.500e-01 0.1474 n n Guess.
1 4 0 1.551e-01 2.216e-01 0.0029 n n
2 6 0 4.990e-02 7.201e-02 -0.0233 n n
3 8 0 2.125e-02 3.295e-02 -0.0270 n n
4 10 0 5.555e-03 8.348e-03 -0.0275 n n
5 4 0 2.281e-03 3.678e-03 -0.0276 n n Subspace collapsed.
6 6 0 9.443e-04 1.607e-03 -0.0276 n n
7 8 0 3.429e-04 5.987e-04 -0.0276 n n
8 10 0 1.042e-04 1.856e-04 -0.0276 n n
9 4 0 4.215e-05 7.528e-05 -0.0276 n n Subspace collapsed.
10 6 0 1.977e-05 3.683e-05 -0.0276 n n
11 8 0 6.674e-06 1.243e-05 -0.0276 n n
12 10 0 2.376e-06 4.448e-06 -0.0276 n n
13 4 1 9.527e-07 1.809e-06 -0.0276 n y Subspace collapsed.
14 6 2 4.635e-07 8.961e-07 -0.0276 y y Converged.
--------------------------------------------------------------------------------
Davidson Summary:
------------------------------------------------------------
State 0: excitation energy = -0.0276 a.u. (converged)
State 1: excitation energy = -0.0179 a.u. (converged)
------------------------------------------------------------
Starting Davidson for excited states of irrep B1g ...
--------------------------------------------------------------------------------
It NVec Conv Avg. Norm Max. Norm Conv. states Remark
--------------------------------------------------------------------------------
2 0 3.354e-01 4.833e-01 0.2009 n n Guess.
1 4 0 1.247e-01 1.823e-01 0.0500 n n
2 6 0 5.150e-02 8.220e-02 0.0234 n n
3 8 0 2.425e-02 3.708e-02 0.0167 n n
4 10 0 7.084e-03 1.142e-02 0.0159 n n
5 4 0 2.392e-03 4.003e-03 0.0159 n n Subspace collapsed.
6 6 0 1.122e-03 2.039e-03 0.0158 n n
7 8 0 3.862e-04 6.801e-04 0.0158 n n
8 10 0 1.505e-04 2.704e-04 0.0158 n n
9 4 0 4.885e-05 8.876e-05 0.0158 n n Subspace collapsed.
10 6 0 2.138e-05 3.873e-05 0.0158 n n
11 8 0 7.973e-06 1.475e-05 0.0158 n n
12 10 0 3.596e-06 6.782e-06 0.0158 n n
13 4 1 1.286e-06 2.393e-06 0.0158 n y Subspace collapsed.
14 6 1 6.432e-07 1.231e-06 0.0158 n y
15 8 2 1.835e-07 3.520e-07 0.0158 y y Converged.
--------------------------------------------------------------------------------
Davidson Summary:
------------------------------------------------------------
State 0: excitation energy = 0.0158 a.u. (converged)
State 1: excitation energy = 0.0449 a.u. (converged)
------------------------------------------------------------
--------------------------------------------------------------------------------
Excited State Summary
--------------------------------------------------------------------------------
Performing a spin-flip ADC calculation
--------------------------------------------------------------------------------
Excited state 1 (Ag) [converged]
----------------------------------------------------------------------------
Term symbol: 1 (-) B1g R^2 = 8.96093e-07
Total energy: -154.1736408370 a.u.
Excitation energy: -0.750402 eV
Osc. strength: -0.000000
Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000]
<i|r^2|0> [a.u.]: [ 0.000000, 0.000000, 0.000000]
V1^2 = 0.9241, V2^2 = 0.0759
Important amplitudes:
occ i occ j vir a vir b v
-------------------------------------------------------------
1 (B2g) A 1 (B2g) B 0.5878
1 (B3g) A 1 (B3g) B 0.5878
-------------------------------------------------------------
----------------------------------------------------------------------------
Excited state 2 (Ag) [converged]
----------------------------------------------------------------------------
Term symbol: 2 (-) B1g R^2 = 2.37209e-07
Total energy: -154.1639462057 a.u.
Excitation energy: -0.486598 eV
Osc. strength: -0.000000
Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000]
<i|r^2|0> [a.u.]: [ 0.000000, 0.000000, 0.000000]
V1^2 = 0.9113, V2^2 = 0.0887
Important amplitudes:
occ i occ j vir a vir b v
-------------------------------------------------------------
1 (B3g) A 1 (B3g) B -0.5908
1 (B2g) A 1 (B2g) B 0.5908
-------------------------------------------------------------
----------------------------------------------------------------------------
Excited state 3 (B1g) [converged]
----------------------------------------------------------------------------
Term symbol: 2 (-) Ag R^2 = 3.52013e-07
Total energy: -154.1302287783 a.u.
Excitation energy: 0.430900 eV
Osc. strength: 0.000000
Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000]
<i|r^2|0> [a.u.]: [ 0.000000, 0.000000, 0.000000]
V1^2 = 0.8343, V2^2 = 0.1657
Important amplitudes:
occ i occ j vir a vir b v
-------------------------------------------------------------
1 (B2g) A 1 (B3g) B 0.5769
1 (B3g) A 1 (B2g) B 0.5769
-------------------------------------------------------------
----------------------------------------------------------------------------
Excited state 4 (B1g) [converged]
----------------------------------------------------------------------------
Term symbol: 3 (-) Ag R^2 = 1.04141e-07
Total energy: -154.1011773664 a.u.
Excitation energy: 1.221429 eV
Osc. strength: 0.000000
Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000]
<i|r^2|0> [a.u.]: [ 0.000000, 0.000000, 0.000000]
V1^2 = 0.9127, V2^2 = 0.0873
Important amplitudes:
occ i occ j vir a vir b v
-------------------------------------------------------------
1 (B3g) A 1 (B2g) B 0.6122
1 (B2g) A 1 (B3g) B -0.6122
-------------------------------------------------------------
----------------------------------------------------------------------------
--------------------------------------------------------------------------------
Time of ADC calculation: CPU 82.31 s wall 84.31 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\HF\6-31+G*\44(3)\emonino\TueMar2310:05:432021TueMar2310:05:432021\0\\#,HF,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: 86.57s(wall), 84.17s(cpu)
Tue Mar 23 10:05:43 2021
*************************************************************
* *
* Thank you very much for using Q-Chem. Have a nice day. *
* *
*************************************************************

618
D4h/spin-flip/SF-ADC/sf-adc2-x/AVDZ/CBD_sf_adc2_x_avdz.log Normal file
View File

@ -0,0 +1,618 @@
Running Job 1 of 1 AVDZ/CBD_sf_adc2_x_avdz.inp
qchem AVDZ/CBD_sf_adc2_x_avdz.inp_40362.0 /mnt/beegfs/tmpdir/qchem40362/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s AVDZ/CBD_sf_adc2_x_avdz.inp_40362.0 /mnt/beegfs/tmpdir/qchem40362/
Welcome to Q-Chem
A Quantum Leap Into The Future Of Chemistry
Q-Chem 5.2, Q-Chem, Inc., Pleasanton, CA (2019)
Yihan Shao, Zhengting Gan, E. Epifanovsky, A. T. B. Gilbert, M. Wormit,
J. Kussmann, A. W. Lange, A. Behn, Jia Deng, Xintian Feng, D. Ghosh,
M. Goldey, P. R. Horn, L. D. Jacobson, I. Kaliman, T. Kus, A. Landau,
Jie Liu, E. I. Proynov, R. M. Richard, R. P. Steele, E. J. Sundstrom,
H. L. Woodcock III, P. M. Zimmerman, D. Zuev, B. Albrecht, E. Alguire,
S. A. Baeppler, D. Barton, Z. Benda, Y. A. Bernard, E. J. Berquist,
K. B. Bravaya, H. Burton, D. Casanova, Chun-Min Chang, Yunqing Chen,
A. Chien, K. D. Closser, M. P. Coons, S. Coriani, S. Dasgupta,
A. L. Dempwolff, M. Diedenhofen, Hainam Do, R. G. Edgar, Po-Tung Fang,
S. Faraji, S. Fatehi, Qingguo Feng, K. D. Fenk, J. Fosso-Tande,
J. Gayvert, Qinghui Ge, A. Ghysels, G. Gidofalvi, J. Gomes,
J. Gonthier, A. Gunina, D. Hait, M. W. D. Hanson-Heine,
P. H. P. Harbach, A. W. Hauser, M. F. Herbst, J. E. Herr,
E. G. Hohenstein, Z. C. Holden, Kerwin Hui, B. C. Huynh, T.-C. Jagau,
Hyunjun Ji, B. Kaduk, K. Khistyaev, Jaehoon Kim, P. Klunzinger, K. Koh,
D. Kosenkov, L. Koulias, T. Kowalczyk, C. M. Krauter, A. Kunitsa,
Ka Un Lao, A. Laurent, K. V. Lawler, Joonho Lee, D. Lefrancois,
S. Lehtola, D. S. Levine, Yi-Pei Li, You-Sheng Lin, Fenglai Liu,
E. Livshits, A. Luenser, P. Manohar, E. Mansoor, S. F. Manzer,
Shan-Ping Mao, Yuezhi Mao, N. Mardirossian, A. V. Marenich,
T. Markovich, L. A. Martinez-Martinez, S. A. Maurer, N. J. Mayhall,
S. C. McKenzie, J.-M. Mewes, P. Morgante, A. F. Morrison,
J. W. Mullinax, K. Nanda, T. S. Nguyen-Beck, R. Olivares-Amaya,
J. A. Parkhill, Zheng Pei, T. M. Perrine, F. Plasser, P. Pokhilko,
S. Prager, A. Prociuk, E. Ramos, D. R. Rehn, F. Rob, M. Scheurer,
M. Schneider, N. Sergueev, S. M. Sharada, S. Sharma, D. W. Small,
T. Stauch, T. Stein, Yu-Chuan Su, A. J. W. Thom, A. Tkatchenko,
T. Tsuchimochi, N. M. Tubman, L. Vogt, M. L. Vidal, O. Vydrov,
M. A. Watson, J. Wenzel, M. de Wergifosse, T. A. Wesolowski, A. White,
J. Witte, A. Yamada, Jun Yang, K. Yao, S. Yeganeh, S. R. Yost,
Zhi-Qiang You, A. Zech, Igor Ying Zhang, Xing Zhang, Yan Zhao,
Ying Zhu, B. R. Brooks, G. K. L. Chan, C. J. Cramer, M. S. Gordon,
W. J. Hehre, A. Klamt, M. W. Schmidt, C. D. Sherrill, D. G. Truhlar,
A. Aspuru-Guzik, R. Baer, A. T. Bell, N. A. Besley, Jeng-Da Chai,
A. E. DePrince, III, R. A. DiStasio Jr., A. Dreuw, B. D. Dunietz,
T. R. Furlani, Chao-Ping Hsu, Yousung Jung, Jing Kong, D. S. Lambrecht,
WanZhen Liang, C. Ochsenfeld, V. A. Rassolov, L. V. Slipchenko,
J. E. Subotnik, T. Van Voorhis, J. M. Herbert, A. I. Krylov,
P. M. W. Gill, M. Head-Gordon
Contributors to earlier versions of Q-Chem not listed above:
R. D. Adamson, B. Austin, J. Baker, G. J. O. Beran, K. Brandhorst,
S. T. Brown, E. F. C. Byrd, A. K. Chakraborty, C.-L. Cheng,
Siu Hung Chien, D. M. Chipman, D. L. Crittenden, H. Dachsel,
R. J. Doerksen, A. D. Dutoi, L. Fusti-Molnar, W. A. Goddard III,
A. Golubeva-Zadorozhnaya, S. R. Gwaltney, G. Hawkins, A. Heyden,
S. Hirata, G. Kedziora, F. J. Keil, C. Kelley, Jihan Kim, R. A. King,
R. Z. Khaliullin, P. P. Korambath, W. Kurlancheek, A. M. Lee, M. S. Lee,
S. V. Levchenko, Ching Yeh Lin, D. Liotard, R. C. Lochan, I. Lotan,
P. E. Maslen, N. Nair, D. P. O'Neill, D. Neuhauser, E. Neuscamman,
C. M. Oana, R. Olson, B. Peters, R. Peverati, P. A. Pieniazek,
Y. M. Rhee, J. Ritchie, M. A. Rohrdanz, E. Rosta, N. J. Russ,
H. F. Schaefer III, N. E. Schultz, N. Shenvi, A. C. Simmonett, A. Sodt,
D. Stuck, K. S. Thanthiriwatte, V. Vanovschi, Tao Wang, A. Warshel,
C. F. Williams, Q. Wu, X. Xu, W. Zhang
Please cite Q-Chem as follows:
Y. Shao et al., Mol. Phys. 113, 184-215 (2015)
DOI: 10.1080/00268976.2014.952696
Q-Chem 5.2.1 for Intel X86 EM64T Linux
Parts of Q-Chem use Armadillo 8.300.2 (Tropical Shenanigans).
http://arma.sourceforge.net/
Q-Chem begins on Tue Mar 23 10:04:45 2021
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem40362//
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-ADC2-X
$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 = ADC(2)-X
BASIS = aug-cc-pVDZ
MEM_TOTAL = 4000
MEM_STATIC = 100
SF_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 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-pVDZ
There are 56 shells and 128 basis functions
Total memory of 4000 MB is distributed as follows:
MEM_STATIC is set to 100 MB
QALLOC/CCMAN JOB total memory use is 3900 MB
Warning: actual memory use might exceed 4000 MB
Total QAlloc Memory Limit 4000 MB
Mega-Array Size 98 MB
MEM_STATIC part 100 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-11 yielded 1596 shell pairs
There are 8396 function pairs ( 9496 Cartesian)
Smallest overlap matrix eigenvalue = 1.01E-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
An unrestricted Hartree-Fock SCF calculation will be
performed using Pulay DIIS extrapolation
SCF converges when DIIS error is below 1.0E-08
---------------------------------------
Cycle Energy DIIS Error
---------------------------------------
1 -155.1837102405 5.53E-02
2 -153.6253389517 3.45E-03
3 -153.6672805451 8.52E-04
4 -153.6707343673 2.40E-04
5 -153.6709465520 3.62E-05
6 -153.6709841573 7.42E-06
7 -153.6709950263 2.83E-06
8 -153.6709996081 1.02E-06
9 -153.6710003757 1.72E-07
10 -153.6710004031 2.93E-08
11 -153.6710004057 8.68E-09 Convergence criterion met
---------------------------------------
<S^2> = 2.0173
SCF time: CPU 6.50 s wall 6.69 s
SCF energy in the final basis set = -153.67100041
Total energy in the final basis set = -153.67100041
================================================================================
| |
| A D C M A N |
| |
------------------------------------------------------------------------------
| |
| Components: |
| |
| - libvmm - 1.3-trunk |
| Authors: |
| Evgeny Epifanovsky, Ilya Kaliman |
| |
| - libtensor - 2.5-trunk |
| Authors: |
| Evgeny Epifanovsky, Michael Wormit, Dmitry Zuev, Sam Manzer, |
| Ilya Kaliman |
| |
| - libwfa - 1.1-beta |
| Authors: |
| Felix Plasser, Stefanie Baeppler, Benjamin Thomitzni, Michael Wormit |
| |
| - libadc - 1.1-trunk |
| Authors: |
| Michael Wormit, Adrian L. Dempwolff, Philipp H. P. Harbach, |
| Caroline Krauter, Dirk Rehn, Matthias Schneider, Jan Wenzel |
| |
| - adcman - 2.6-trunk |
| Authors: |
| Michael Wormit, Adrian L. Dempwolff, Philipp H. P. Harbach, |
| Caroline Krauter, Daniel Lefrancois, Jan-Michael Mewes, Dirk Rehn, |
| Matthias Schneider, Jan Wenzel, Andreas Dreuw |
| |
| Authors of earlier versions of ADCMAN: |
| Andreas Dreuw, Jan Hendrik Starcke, Dirk Rehn, Michael Wormit |
| |
================================================================================
Alpha MOs, Unrestricted
-- Occupied --
-11.255 -11.255 -11.255 -11.254 -1.195 -0.899 -0.899 -0.718
1 Ag 1 B3u 1 B2u 2 Ag 3 Ag 2 B3u 2 B2u 4 Ag
-0.708 -0.565 -0.554 -0.518 -0.518 -0.289 -0.289
5 Ag 1 B1u 1 B1g 3 B3u 3 B2u 1 B2g 1 B3g
-- Virtual --
0.038 0.043 0.043 0.058 0.116 0.124 0.132 0.132
6 Ag 4 B3u 4 B2u 7 Ag 2 B1u 2 B1g 5 B3u 5 B2u
0.134 0.142 0.144 0.144 0.160 0.168 0.168 0.176
3 B1u 8 Ag 2 B2g 2 B3g 9 Ag 6 B3u 6 B2u 10 Ag
0.192 0.214 0.255 0.255 0.319 0.332 0.332 0.333
3 B1g 4 B1u 7 B3u 7 B2u 11 Ag 8 B3u 8 B2u 12 Ag
0.370 0.385 0.420 0.420 0.423 0.433 0.453 0.453
13 Ag 5 B1u 9 B3u 9 B2u 4 B1g 5 B1g 3 B2g 3 B3g
0.468 0.473 0.518 0.528 0.556 0.556 0.583 0.583
14 Ag 1 Au 6 B1u 15 Ag 10 B2u 10 B3u 11 B3u 11 B2u
0.623 0.623 0.638 0.642 0.661 0.661 0.663 0.690
4 B3g 4 B2g 16 Ag 6 B1g 12 B3u 12 B2u 17 Ag 7 B1u
0.704 0.724 0.768 0.768 0.828 0.841 0.846 0.848
18 Ag 7 B1g 13 B3u 13 B2u 8 B1u 2 Au 19 Ag 5 B2g
0.848 0.886 1.033 1.033 1.034 1.052 1.052 1.104
5 B3g 9 B1u 14 B2u 14 B3u 8 B1g 6 B2g 6 B3g 15 B3u
1.104 1.108 1.193 1.290 1.303 1.352 1.379 1.416
15 B2u 20 Ag 21 Ag 22 Ag 23 Ag 9 B1g 10 B1u 3 Au
1.466 1.507 1.507 1.571 1.631 1.631 1.640 1.719
11 B1u 16 B3u 16 B2u 24 Ag 17 B3u 17 B2u 10 B1g 25 Ag
1.722 1.725 1.725 1.730 1.851 1.851 1.875 1.875
11 B1g 7 B2g 7 B3g 26 Ag 18 B3u 18 B2u 8 B2g 8 B3g
1.921 2.029 2.046 2.046 2.134 2.225 2.259 2.282
12 B1u 13 B1u 19 B2u 19 B3u 12 B1g 27 Ag 4 Au 20 B3u
2.282 2.297 2.323 2.323 2.386 2.636 2.712 2.749
20 B2u 28 Ag 9 B2g 9 B3g 13 B1g 29 Ag 14 B1u 21 B2u
2.749 2.775 2.823 2.823 3.031 3.452 3.669 3.669
21 B3u 30 Ag 22 B3u 22 B2u 14 B1g 31 Ag 23 B3u 23 B2u
4.440
32 Ag
Beta MOs, Unrestricted
-- Occupied --
-11.244 -11.243 -11.243 -11.243 -1.148 -0.845 -0.845 -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 --
0.038 0.044 0.044 0.058 0.075 0.075 0.124 0.125
6 Ag 4 B3u 4 B2u 7 Ag 1 B2g 1 B3g 2 B1u 2 B1g
0.134 0.134 0.145 0.159 0.162 0.169 0.169 0.180
5 B3u 5 B2u 8 Ag 3 B1u 9 Ag 6 B3u 6 B2u 10 Ag
0.180 0.180 0.192 0.261 0.261 0.325 0.333 0.336
2 B2g 2 B3g 3 B1g 7 B3u 7 B2u 11 Ag 4 B1u 12 Ag
0.346 0.346 0.383 0.397 0.424 0.424 0.424 0.436
8 B3u 8 B2u 13 Ag 5 B1u 9 B3u 9 B2u 4 B1g 5 B1g
0.465 0.465 0.481 0.509 0.533 0.553 0.566 0.566
3 B2g 3 B3g 14 Ag 1 Au 15 Ag 6 B1u 10 B2u 10 B3u
0.598 0.598 0.640 0.650 0.651 0.651 0.675 0.675
11 B3u 11 B2u 16 Ag 6 B1g 4 B3g 4 B2g 12 B3u 12 B2u
0.694 0.707 0.709 0.727 0.775 0.775 0.848 0.854
17 Ag 7 B1u 18 Ag 7 B1g 13 B3u 13 B2u 2 Au 19 Ag
0.875 0.875 0.882 0.927 1.039 1.039 1.039 1.094
5 B2g 5 B3g 8 B1u 9 B1u 14 B2u 14 B3u 8 B1g 6 B2g
1.094 1.111 1.111 1.131 1.205 1.294 1.308 1.368
6 B3g 15 B3u 15 B2u 20 Ag 21 Ag 22 Ag 23 Ag 9 B1g
1.404 1.467 1.493 1.512 1.512 1.584 1.643 1.647
10 B1u 3 Au 11 B1u 16 B3u 16 B2u 24 Ag 10 B1g 17 B3u
1.647 1.731 1.731 1.740 1.755 1.755 1.876 1.876
17 B2u 25 Ag 11 B1g 26 Ag 7 B2g 7 B3g 18 B3u 18 B2u
1.907 1.907 1.942 2.041 2.051 2.051 2.134 2.252
8 B2g 8 B3g 12 B1u 13 B1u 19 B2u 19 B3u 12 B1g 27 Ag
2.287 2.287 2.296 2.317 2.343 2.343 2.391 2.639
20 B3u 20 B2u 4 Au 28 Ag 9 B2g 9 B3g 13 B1g 29 Ag
2.734 2.754 2.754 2.777 2.836 2.836 3.036 3.463
14 B1u 21 B2u 21 B3u 30 Ag 22 B3u 22 B2u 14 B1g 31 Ag
3.681 3.681 4.449
23 B3u 23 B2u 32 Ag
--------------------------------------------------------------------------------
HF Summary
--------------------------------------------------------------------------------
Energy: -153.6710004057 a.u.
Dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000]
Total dipole [Debye]: 0.000000
<r^2> [a.u.]: [ 91.813159, 91.813159, 20.760391]
Total <r^2> [a.u.]: 204.386708
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
MP(2) Summary
--------------------------------------------------------------------------------
MP energy contribution: -0.5271660235 a.u.
Total energy: -154.1981664291 a.u.
Dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000]
Total dipole [Debye]: 0.000000
<r^2> [a.u.]: [ 92.167399, 92.167399, 20.656354]
Total <r^2> [a.u.]: 204.991151
--------------------------------------------------------------------------------
Starting Davidson for excited states of irrep Ag ...
--------------------------------------------------------------------------------
It NVec Conv Avg. Norm Max. Norm Conv. states Remark
--------------------------------------------------------------------------------
2 0 3.181e-01 4.549e-01 0.1593 n n Guess.
1 4 0 1.634e-01 2.331e-01 0.0094 n n
2 6 0 5.317e-02 7.534e-02 -0.0203 n n
3 8 0 2.383e-02 3.620e-02 -0.0250 n n
4 10 0 6.614e-03 1.018e-02 -0.0257 n n
5 4 0 2.586e-03 4.191e-03 -0.0258 n n Subspace collapsed.
6 6 0 1.127e-03 1.941e-03 -0.0258 n n
7 8 0 4.508e-04 7.852e-04 -0.0258 n n
8 10 0 1.471e-04 2.595e-04 -0.0258 n n
9 4 0 6.024e-05 1.043e-04 -0.0258 n n Subspace collapsed.
10 6 0 2.787e-05 5.106e-05 -0.0258 n n
11 8 0 9.879e-06 1.809e-05 -0.0258 n n
12 10 0 4.055e-06 7.438e-06 -0.0258 n n
13 4 0 1.670e-06 3.153e-06 -0.0258 n n Subspace collapsed.
14 6 1 8.800e-07 1.689e-06 -0.0258 n y
15 8 2 2.765e-07 5.277e-07 -0.0258 y y Converged.
--------------------------------------------------------------------------------
Davidson Summary:
------------------------------------------------------------
State 0: excitation energy = -0.0258 a.u. (converged)
State 1: excitation energy = -0.0178 a.u. (converged)
------------------------------------------------------------
Starting Davidson for excited states of irrep B1g ...
--------------------------------------------------------------------------------
It NVec Conv Avg. Norm Max. Norm Conv. states Remark
--------------------------------------------------------------------------------
2 0 3.384e-01 4.866e-01 0.2095 n n Guess.
1 4 0 1.349e-01 1.948e-01 0.0519 n n
2 6 0 5.323e-02 8.462e-02 0.0242 n n
3 8 0 2.681e-02 4.167e-02 0.0161 n n
4 10 0 7.809e-03 1.283e-02 0.0150 n n
5 4 0 2.692e-03 4.573e-03 0.0149 n n Subspace collapsed.
6 6 0 1.228e-03 2.220e-03 0.0149 n n
7 8 0 4.600e-04 8.207e-04 0.0149 n n
8 10 0 1.742e-04 3.122e-04 0.0149 n n
9 4 0 5.752e-05 1.041e-04 0.0149 n n Subspace collapsed.
10 6 0 2.640e-05 4.682e-05 0.0149 n n
11 8 0 9.419e-06 1.692e-05 0.0149 n n
12 10 0 4.427e-06 8.233e-06 0.0149 n n
13 4 0 1.633e-06 3.019e-06 0.0149 n n Subspace collapsed.
14 6 1 8.199e-07 1.542e-06 0.0149 n y
15 8 2 2.374e-07 4.468e-07 0.0149 y y Converged.
--------------------------------------------------------------------------------
Davidson Summary:
------------------------------------------------------------
State 0: excitation energy = 0.0149 a.u. (converged)
State 1: excitation energy = 0.0389 a.u. (converged)
------------------------------------------------------------
--------------------------------------------------------------------------------
Excited State Summary
--------------------------------------------------------------------------------
Performing a spin-flip ADC calculation
--------------------------------------------------------------------------------
Excited state 1 (Ag) [converged]
----------------------------------------------------------------------------
Term symbol: 1 (-) B1g R^2 = 5.27687e-07
Total energy: -154.2239437636 a.u.
Excitation energy: -0.701437 eV
Osc. strength: -0.000000
Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000]
<i|r^2|0> [a.u.]: [ 0.000000, 0.000000, 0.000000]
V1^2 = 0.9195, V2^2 = 0.0805
Important amplitudes:
occ i occ j vir a vir b v
-------------------------------------------------------------
1 (B2g) A 1 (B2g) B 0.5779
1 (B3g) A 1 (B3g) B -0.5779
-------------------------------------------------------------
----------------------------------------------------------------------------
Excited state 2 (Ag) [converged]
----------------------------------------------------------------------------
Term symbol: 2 (-) B1g R^2 = 1.65187e-07
Total energy: -154.2159988896 a.u.
Excitation energy: -0.485246 eV
Osc. strength: -0.000000
Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000]
<i|r^2|0> [a.u.]: [ 0.000000, 0.000000, 0.000000]
V1^2 = 0.9089, V2^2 = 0.0911
Important amplitudes:
occ i occ j vir a vir b v
-------------------------------------------------------------
1 (B3g) A 1 (B3g) B 0.5813
1 (B2g) A 1 (B2g) B 0.5813
-------------------------------------------------------------
----------------------------------------------------------------------------
Excited state 3 (B1g) [converged]
----------------------------------------------------------------------------
Term symbol: 2 (-) Ag R^2 = 4.46800e-07
Total energy: -154.1832601628 a.u.
Excitation energy: 0.405620 eV
Osc. strength: 0.000000
Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000]
<i|r^2|0> [a.u.]: [ 0.000000, 0.000000, 0.000000]
V1^2 = 0.8338, V2^2 = 0.1662
Important amplitudes:
occ i occ j vir a vir b v
-------------------------------------------------------------
1 (B2g) A 1 (B3g) B 0.5684
1 (B3g) A 1 (B2g) B -0.5684
-------------------------------------------------------------
----------------------------------------------------------------------------
Excited state 4 (B1g) [converged]
----------------------------------------------------------------------------
Term symbol: 3 (-) Ag R^2 = 1.60784e-07
Total energy: -154.1592708856 a.u.
Excitation energy: 1.058402 eV
Osc. strength: 0.000000
Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000]
<i|r^2|0> [a.u.]: [ 0.000000, 0.000000, 0.000000]
V1^2 = 0.9061, V2^2 = 0.0939
Important amplitudes:
occ i occ j vir a vir b v
-------------------------------------------------------------
1 (B3g) A 1 (B2g) B 0.6005
1 (B2g) A 1 (B3g) B 0.6005
-------------------------------------------------------------
----------------------------------------------------------------------------
--------------------------------------------------------------------------------
Time of ADC calculation: CPU 200.13 s wall 213.32 s
================================================================================
--------------------------------------------------------------
Orbital Energies (a.u.) and Symmetries
--------------------------------------------------------------
Alpha MOs, Unrestricted
-- Occupied --
-11.255 -11.255 -11.255 -11.254 -1.195 -0.899 -0.899 -0.718
1 Ag 1 B3u 1 B2u 2 Ag 3 Ag 2 B3u 2 B2u 4 Ag
-0.708 -0.565 -0.554 -0.518 -0.518 -0.289 -0.289
5 Ag 1 B1u 1 B1g 3 B3u 3 B2u 1 B2g 1 B3g
-- Virtual --
0.038 0.043 0.043 0.058 0.116 0.124 0.132 0.132
6 Ag 4 B3u 4 B2u 7 Ag 2 B1u 2 B1g 5 B3u 5 B2u
0.134 0.142 0.144 0.144 0.160 0.168 0.168 0.176
3 B1u 8 Ag 2 B2g 2 B3g 9 Ag 6 B3u 6 B2u 10 Ag
0.192 0.214 0.255 0.255 0.319 0.332 0.332 0.333
3 B1g 4 B1u 7 B3u 7 B2u 11 Ag 8 B3u 8 B2u 12 Ag
0.370 0.385 0.420 0.420 0.423 0.433 0.453 0.453
13 Ag 5 B1u 9 B3u 9 B2u 4 B1g 5 B1g 3 B2g 3 B3g
0.468 0.473 0.518 0.528 0.556 0.556 0.583 0.583
14 Ag 1 Au 6 B1u 15 Ag 10 B2u 10 B3u 11 B3u 11 B2u
0.623 0.623 0.638 0.642 0.661 0.661 0.663 0.690
4 B3g 4 B2g 16 Ag 6 B1g 12 B3u 12 B2u 17 Ag 7 B1u
0.704 0.724 0.768 0.768 0.828 0.841 0.846 0.848
18 Ag 7 B1g 13 B3u 13 B2u 8 B1u 2 Au 19 Ag 5 B2g
0.848 0.886 1.033 1.033 1.034 1.052 1.052 1.104
5 B3g 9 B1u 14 B2u 14 B3u 8 B1g 6 B2g 6 B3g 15 B3u
1.104 1.108 1.193 1.290 1.303 1.352 1.379 1.416
15 B2u 20 Ag 21 Ag 22 Ag 23 Ag 9 B1g 10 B1u 3 Au
1.466 1.507 1.507 1.571 1.631 1.631 1.640 1.719
11 B1u 16 B3u 16 B2u 24 Ag 17 B3u 17 B2u 10 B1g 25 Ag
1.722 1.725 1.725 1.730 1.851 1.851 1.875 1.875
11 B1g 7 B2g 7 B3g 26 Ag 18 B3u 18 B2u 8 B2g 8 B3g
1.921 2.029 2.046 2.046 2.134 2.225 2.259 2.282
12 B1u 13 B1u 19 B2u 19 B3u 12 B1g 27 Ag 4 Au 20 B3u
2.282 2.297 2.323 2.323 2.386 2.636 2.712 2.749
20 B2u 28 Ag 9 B2g 9 B3g 13 B1g 29 Ag 14 B1u 21 B2u
2.749 2.775 2.823 2.823 3.031 3.452 3.669 3.669
21 B3u 30 Ag 22 B3u 22 B2u 14 B1g 31 Ag 23 B3u 23 B2u
4.440
32 Ag
Beta MOs, Unrestricted
-- Occupied --
-11.244 -11.243 -11.243 -11.243 -1.148 -0.845 -0.845 -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 --
0.038 0.044 0.044 0.058 0.075 0.075 0.124 0.125
6 Ag 4 B3u 4 B2u 7 Ag 1 B2g 1 B3g 2 B1u 2 B1g
0.134 0.134 0.145 0.159 0.162 0.169 0.169 0.180
5 B3u 5 B2u 8 Ag 3 B1u 9 Ag 6 B3u 6 B2u 10 Ag
0.180 0.180 0.192 0.261 0.261 0.325 0.333 0.336
2 B2g 2 B3g 3 B1g 7 B3u 7 B2u 11 Ag 4 B1u 12 Ag
0.346 0.346 0.383 0.397 0.424 0.424 0.424 0.436
8 B3u 8 B2u 13 Ag 5 B1u 9 B3u 9 B2u 4 B1g 5 B1g
0.465 0.465 0.481 0.509 0.533 0.553 0.566 0.566
3 B2g 3 B3g 14 Ag 1 Au 15 Ag 6 B1u 10 B2u 10 B3u
0.598 0.598 0.640 0.650 0.651 0.651 0.675 0.675
11 B3u 11 B2u 16 Ag 6 B1g 4 B3g 4 B2g 12 B3u 12 B2u
0.694 0.707 0.709 0.727 0.775 0.775 0.848 0.854
17 Ag 7 B1u 18 Ag 7 B1g 13 B3u 13 B2u 2 Au 19 Ag
0.875 0.875 0.882 0.927 1.039 1.039 1.039 1.094
5 B2g 5 B3g 8 B1u 9 B1u 14 B2u 14 B3u 8 B1g 6 B2g
1.094 1.111 1.111 1.131 1.205 1.294 1.308 1.368
6 B3g 15 B3u 15 B2u 20 Ag 21 Ag 22 Ag 23 Ag 9 B1g
1.404 1.467 1.493 1.512 1.512 1.584 1.643 1.647
10 B1u 3 Au 11 B1u 16 B3u 16 B2u 24 Ag 10 B1g 17 B3u
1.647 1.731 1.731 1.740 1.755 1.755 1.876 1.876
17 B2u 25 Ag 11 B1g 26 Ag 7 B2g 7 B3g 18 B3u 18 B2u
1.907 1.907 1.942 2.041 2.051 2.051 2.134 2.252
8 B2g 8 B3g 12 B1u 13 B1u 19 B2u 19 B3u 12 B1g 27 Ag
2.287 2.287 2.296 2.317 2.343 2.343 2.391 2.639
20 B3u 20 B2u 4 Au 28 Ag 9 B2g 9 B3g 13 B1g 29 Ag
2.734 2.754 2.754 2.777 2.836 2.836 3.036 3.463
14 B1u 21 B2u 21 B3u 30 Ag 22 B3u 22 B2u 14 B1g 31 Ag
3.681 3.681 4.449
23 B3u 23 B2u 32 Ag
--------------------------------------------------------------
Ground-State Mulliken Net Atomic Charges
Atom Charge (a.u.) Spin (a.u.)
--------------------------------------------------------
1 C 0.206716 0.581044
2 C 0.206716 0.581044
3 C 0.206716 0.581044
4 C 0.206716 0.581044
5 H -0.206716 -0.081044
6 H -0.206716 -0.081044
7 H -0.206716 -0.081044
8 H -0.206716 -0.081044
--------------------------------------------------------
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 -21.7353 XY 0.0000 YY -21.7353
XZ -0.0000 YZ -0.0000 ZZ -27.9234
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 -108.7160 XXXY 0.0000 XXYY -45.7452
XYYY -0.0000 YYYY -108.7160 XXXZ 0.0000
XXYZ 0.0000 XYYZ -0.0000 YYYZ -0.0000
XXZZ -30.9926 XYZZ 0.0000 YYZZ -30.9926
XZZZ -0.0000 YZZZ -0.0000 ZZZZ -36.6565
-----------------------------------------------------------------
Archival summary:
1\1\compute-3-0.local\SP\HF\BasisUnspecified\44(3)\emonino\TueMar2310:08:272021TueMar2310:08:272021\0\\#,HF,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=-153.671\\@
Total job time: 221.45s(wall), 207.73s(cpu)
Tue Mar 23 10:08:27 2021
*************************************************************
* *
* Thank you very much for using Q-Chem. Have a nice day. *
* *
*************************************************************

17
D4h/spin-flip/SF-ADC/sf-adc2-x/AVTZ/CBD_sf_adc2_x_avtz.inp
View File

@ -4,15 +4,14 @@ $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
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

27
D4h/spin-flip/SF-ADC/sf-adc2-x/AVTZ/CBD_sf_adc2_x_avtz.inp_40567.0 Normal file
View File

@ -0,0 +1,27 @@
$comment
SF-ADC2-X
$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 = ADC(2)-X
BASIS = aug-cc-pVTZ
MEM_TOTAL = 4000
MEM_STATIC = 100
SF_STATES = [2,2,0,0,0,0,0,0]
SPIN_FLIP = TRUE
UNRESTRICTED = TRUE
RPA = FALSE
$end

770
D4h/spin-flip/SF-ADC/sf-adc2-x/AVTZ/CBD_sf_adc2_x_avtz.log
View File

@ -1,7 +1,7 @@
Running Job 1 of 1 AVTZ/CBD_sf_adc2_x_avtz.inp
qchem AVTZ/CBD_sf_adc2_x_avtz.inp_41096.0 /mnt/beegfs/tmpdir/qchem41096/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s AVTZ/CBD_sf_adc2_x_avtz.inp_41096.0 /mnt/beegfs/tmpdir/qchem41096/
qchem AVTZ/CBD_sf_adc2_x_avtz.inp_40567.0 /mnt/beegfs/tmpdir/qchem40567/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s AVTZ/CBD_sf_adc2_x_avtz.inp_40567.0 /mnt/beegfs/tmpdir/qchem40567/
Welcome to Q-Chem
A Quantum Leap Into The Future Of Chemistry
@ -73,12 +73,12 @@ qchem AVTZ/CBD_sf_adc2_x_avtz.inp_41096.0 /mnt/beegfs/tmpdir/qchem41096/ 0
Parts of Q-Chem use Armadillo 8.300.2 (Tropical Shenanigans).
http://arma.sourceforge.net/
Q-Chem begins on Fri Jan 29 16:14:47 2021
Q-Chem begins on Tue Mar 23 10:05:50 2021
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem41096//
Scratch files written to /mnt/beegfs/tmpdir/qchem40567//
Jul1719 |scratch|qcdevops|jenkins|workspace|build_RNUM 6358
Processing $rem in /share/apps/common/q-chem/5.2.1/config/preferences:
MEM_TOTAL 5000
@ -97,15 +97,14 @@ $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
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
@ -124,18 +123,18 @@ $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
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 = 98.83857161 hartrees
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
@ -150,24 +149,30 @@ $end
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
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) 3.084555
H ( 8) 2.959141
A cutoff of 1.0D-11 yielded 4260 shell pairs
There are 38516 function pairs ( 51904 Cartesian)
Smallest overlap matrix eigenvalue = 3.19E-06
Smallest overlap matrix eigenvalue = 3.12E-06
Q-Chem warning in module stvman/mkSTV.C, line 318:
Overlap eigenvalue is smaller than square root of threshold
Use THRESH >= 12 to get rid of this warning
Scale SEOQF with 1.000000e-01/1.000000e-01/1.000000e-01
Standard Electronic Orientation quadrupole field applied
Nucleus-field energy = 0.0000000022 hartrees
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
@ -177,23 +182,22 @@ $end
---------------------------------------
Cycle Energy DIIS Error
---------------------------------------
1 -155.1267750153 2.56E-02
2 -153.6210268922 1.66E-03
3 -153.6648050807 4.22E-04
4 -153.6686470796 1.28E-04
5 -153.6689108919 1.98E-05
6 -153.6689525176 4.59E-06
7 -153.6689642905 1.66E-06
8 -153.6689690780 6.55E-07
9 -153.6689701375 1.53E-07
10 -153.6689702010 3.44E-08
11 -153.6689701919 1.03E-08
12 -153.6689701680 4.63E-09 Convergence criterion met
1 -155.1839420078 2.57E-02
2 -153.6595138417 1.65E-03
3 -153.7023451289 4.17E-04
4 -153.7060328069 1.37E-04
5 -153.7063133700 1.81E-05
6 -153.7063541118 4.09E-06
7 -153.7063657432 1.53E-06
8 -153.7063705185 5.63E-07
9 -153.7063714258 1.00E-07
10 -153.7063714565 2.15E-08
11 -153.7063714673 8.02E-09 Convergence criterion met
---------------------------------------
<S^2> = 2.0192
SCF time: CPU 73.93 s wall 74.48 s
SCF energy in the final basis set = -153.66897017
Total energy in the final basis set = -153.66897017
<S^2> = 2.0188
SCF time: CPU 104.26 s wall 104.96 s
SCF energy in the final basis set = -153.70637147
Total energy in the final basis set = -153.70637147
================================================================================
| |
| A D C M A N |
@ -234,541 +238,177 @@ $end
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
-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 0.110 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
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 B2u 9 B3u 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 1.054
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 B3u
1.810 1.842 1.848 1.848 1.857 1.896 1.947 1.976
25 B2u 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 B2u 28 B3u 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 --
-11.244 -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
-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 0.036 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
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 B2u
0.423 0.444 0.457 0.482 0.482 0.485 0.495 0.495
10 B3u 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 B2u 16 B3u 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 B3u 22 B2u 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 B2u 32 B3u 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 B2u
6.923 7.160 7.721 14.921 15.783 17.208 17.208
45 B3u 32 B1g 58 Ag 59 Ag 60 Ag 46 B3u 46 B2u
--------------------------------------------------------------------------------
HF Summary
--------------------------------------------------------------------------------
Energy: -153.6689701680 a.u.
Dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000]
Energy: -153.7063714673 a.u.
Dip. moment [a.u.]: [ -0.000000, 0.000000, -0.000000]
Total dipole [Debye]: 0.000000
<r^2> [a.u.]: [ 101.840003, 84.995848, 20.777626]
Total <r^2> [a.u.]: 207.613477
<r^2> [a.u.]: [ 91.790013, 91.790013, 20.622508]
Total <r^2> [a.u.]: 204.202534
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
MP(2) Summary
--------------------------------------------------------------------------------
MP energy contribution: -0.6925097413 a.u.
Total energy: -154.3614799093 a.u.
Dip. moment [a.u.]: [ -0.000000, -0.000000, 0.000000]
MP energy contribution: -0.6879172519 a.u.
Total energy: -154.3942887193 a.u.
Dip. moment [a.u.]: [ -0.000000, 0.000000, 0.000000]
Total dipole [Debye]: 0.000000
<r^2> [a.u.]: [ 101.883653, 84.871923, 20.444900]
Total <r^2> [a.u.]: 207.200476
<r^2> [a.u.]: [ 91.778018, 91.778018, 20.347761]
Total <r^2> [a.u.]: 203.903796
--------------------------------------------------------------------------------
Starting Davidson for excited states of irrep Ag ...
--------------------------------------------------------------------------------
It NVec Conv Avg. Norm Max. Norm Conv. states Remark
--------------------------------------------------------------------------------
2 0 3.528e-01 5.134e-01 0.1840 n n Guess.
1 4 0 2.271e-01 3.875e-01 0.0245 n n
2 6 0 6.573e-02 9.394e-02 -0.0099 n n
3 8 0 3.138e-02 4.682e-02 -0.0168 n n
4 10 0 9.607e-03 1.439e-02 -0.0178 n n
5 4 0 3.182e-03 4.549e-03 -0.0178 n n Subspace collapsed.
6 6 0 1.510e-03 2.159e-03 -0.0179 n n
7 8 0 5.539e-04 7.913e-04 -0.0179 n n
8 10 0 2.067e-04 3.026e-04 -0.0179 n n
9 4 0 7.992e-05 1.132e-04 -0.0179 n n Subspace collapsed.
10 6 0 4.320e-05 6.257e-05 -0.0179 n n
11 8 0 1.725e-05 2.813e-05 -0.0179 n n
12 10 0 8.008e-06 1.254e-05 -0.0179 n n
13 4 0 2.940e-06 4.806e-06 -0.0179 n n Subspace collapsed.
14 6 0 1.637e-06 2.661e-06 -0.0179 n n
15 8 1 5.941e-07 1.022e-06 -0.0179 y n
16 10 2 3.650e-07 6.533e-07 -0.0179 y y Converged.
--------------------------------------------------------------------------------
Davidson Summary:
------------------------------------------------------------
State 0: excitation energy = -0.0179 a.u. (converged)
State 1: excitation energy = 0.0370 a.u. (converged)
------------------------------------------------------------
Starting Davidson for excited states of irrep B1g ...
--------------------------------------------------------------------------------
It NVec Conv Avg. Norm Max. Norm Conv. states Remark
--------------------------------------------------------------------------------
2 0 3.487e-01 5.889e-01 0.0941 n n Guess.
1 4 0 1.236e-01 1.794e-01 -0.0582 n n
2 6 0 5.111e-02 8.435e-02 -0.0721 n n
3 8 0 1.254e-01 2.498e-01 -0.0741 n n
4 10 0 7.495e-02 1.497e-01 -0.0744 n n
5 4 0 3.095e-02 6.178e-02 -0.0744 n n Subspace collapsed.
6 6 0 1.745e-02 3.486e-02 -0.0744 n n
7 8 0 9.712e-03 1.942e-02 -0.0744 n n
8 10 0 5.511e-03 1.102e-02 -0.0744 n n
9 4 0 2.284e-03 4.568e-03 -0.0744 n n Subspace collapsed.
10 6 0 2.089e-03 4.178e-03 -0.0744 n n
11 8 0 8.970e-04 1.794e-03 -0.0744 n n
12 10 0 4.269e-04 8.537e-04 -0.0744 n n
13 4 0 1.950e-04 3.901e-04 -0.0744 n n Subspace collapsed.
14 6 1 1.117e-04 2.234e-04 -0.0744 y n
15 8 1 6.610e-05 1.322e-04 -0.0744 y n
16 10 1 4.168e-05 8.337e-05 -0.0744 y n
17 4 1 1.832e-05 3.664e-05 -0.0744 y n Subspace collapsed.
18 6 1 1.564e-05 3.128e-05 -0.0744 y n
19 8 1 6.894e-06 1.379e-05 -0.0744 y n
20 10 1 3.900e-06 7.800e-06 -0.0744 y n
21 4 1 1.854e-06 3.707e-06 -0.0744 y n Subspace collapsed.
22 6 1 1.050e-06 2.100e-06 -0.0744 y n
23 8 1 6.418e-07 1.284e-06 -0.0744 y n
24 10 2 4.250e-07 8.499e-07 -0.0744 y y Converged.
--------------------------------------------------------------------------------
Davidson Summary:
------------------------------------------------------------
State 0: excitation energy = -0.0744 a.u. (converged)
State 1: excitation energy = 0.0617 a.u. (converged)
------------------------------------------------------------
--------------------------------------------------------------------------------
Excited State Summary
--------------------------------------------------------------------------------
Performing a spin-flip ADC calculation
--------------------------------------------------------------------------------
Excited state 1 (B1g) [converged]
----------------------------------------------------------------------------
Term symbol: 2 (-) Ag R^2 = 7.51878e-11
Total energy: -154.4359204311 a.u.
Excitation energy: -2.025630 eV
Osc. strength: -0.000000
Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000]
<i|r^2|0> [a.u.]: [ 0.000000, 0.000000, 0.000000]
V1^2 = 0.9053, V2^2 = 0.0947
Important amplitudes:
occ i occ j vir a vir b v
-------------------------------------------------------------
1 (B3g) A 1 (B2g) B -0.8521
1 (B3g) A 2 (B2g) B -0.3506
-------------------------------------------------------------
----------------------------------------------------------------------------
Excited state 2 (Ag) [converged]
----------------------------------------------------------------------------
Term symbol: 1 (-) B1g R^2 = 3.25487e-07
Total energy: -154.3793491269 a.u.
Excitation energy: -0.486246 eV
Osc. strength: -0.000000
Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000]
<i|r^2|0> [a.u.]: [ 0.000000, 0.000000, 0.000000]
V1^2 = 0.9004, V2^2 = 0.0996
Important amplitudes:
occ i occ j vir a vir b v
-------------------------------------------------------------
1 (B2g) A 1 (B2g) B 0.6145
1 (B3g) A 2 (B3g) B 0.4553
-------------------------------------------------------------
----------------------------------------------------------------------------
Excited state 3 (Ag) [converged]
----------------------------------------------------------------------------
Term symbol: 2 (-) B1g R^2 = 6.53347e-07
Total energy: -154.3245219091 a.u.
Excitation energy: 1.005678 eV
Osc. strength: 0.000000
Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000]
<i|r^2|0> [a.u.]: [ 0.000000, 0.000000, 0.000000]
V1^2 = 0.8978, V2^2 = 0.1022
Important amplitudes:
occ i occ j vir a vir b v
-------------------------------------------------------------
1 (B2g) A 1 (B2g) B -0.6094
1 (B3g) A 1 (B3g) B -0.4986
-------------------------------------------------------------
----------------------------------------------------------------------------
Excited state 4 (B1g) [converged]
----------------------------------------------------------------------------
Term symbol: 3 (-) Ag R^2 = 8.49947e-07
Total energy: -154.2998246663 a.u.
Excitation energy: 1.677724 eV
Osc. strength: 0.000000
Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000]
<i|r^2|0> [a.u.]: [ 0.000000, 0.000000, 0.000000]
V1^2 = 0.8271, V2^2 = 0.1729
Important amplitudes:
occ i occ j vir a vir b v
-------------------------------------------------------------
1 (B2g) A 1 (B3g) B 0.6246
1 (B2g) A 2 (B3g) B -0.6118
-------------------------------------------------------------
----------------------------------------------------------------------------
--------------------------------------------------------------------------------
Time of ADC calculation: CPU 7538.75 s wall 137433.06 s
================================================================================
--------------------------------------------------------------
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 -0.560237 0.559616
2 C -0.560237 0.559616
3 C -0.560237 0.559616
4 C -0.560237 0.559616
5 H 0.560237 -0.059616
6 H 0.560237 -0.059616
7 H 0.560237 -0.059616
8 H 0.560237 -0.059616
--------------------------------------------------------
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\SunJan3106:26:372021SunJan3106:26:372021\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: 137509.36s(wall), 7614.12s(cpu)
Sun Jan 31 06:26:37 2021
*************************************************************
* *
* Thank you very much for using Q-Chem. Have a nice day. *
* *
*************************************************************
2 0 3.451e-01 4.925e-01 0.1896 n n Guess.
1 4 0 2.295e-01 3.269e-01 0.0324 n n
2 6 0 7.237e-02 1.062e-01 -0.0163 n n
3 8 0 3.307e-02 5.038e-02 -0.0237 n n

5
D4h/spin-flip/SF-ADC/sf-adc2-x/q_chem
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@ -1,11 +1,12 @@
#!/bin/bash
#SBATCH --job-name=SF-ADC2-X
#SBATCH --nodes=1
#SBATCH -n 16
#SBATCH -n 8
#SBATCH -p q-chem
#SBATCH --mem=20000
#g09 cbutadiene_opt.com
qchem AVQZ/CBD_sf_adc2_x_avqz.inp AVQZ/CBD_sf_adc2_x_avqz.log
qchem AVTZ/CBD_sf_adc2_x_avtz.inp AVTZ/CBD_sf_adc2_x_avtz.log

49
D4h/spin-flip/SF-ADC/sf-adc2-x/slurm-1157756.out Normal file
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@ -0,0 +1,49 @@
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/D4h/spin-flip/SF-ADC/sf-adc2-x
input file: 6-31+G_d/CBD_sf_adc2_x_6_31G_d.inp
output file: 6-31+G_d/CBD_sf_adc2_x_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: qchem40176
QCSCRATCH: /mnt/beegfs/tmpdir
QCLOCALSCR:
QCTMPDIR: /mnt/beegfs/tmpdir
QCFILEPREF: /mnt/beegfs/tmpdir/qchem40176
QCSAVEDIR:
workdirs: /mnt/beegfs/tmpdir/qchem40176
workdir0: /mnt/beegfs/tmpdir/qchem40176
partmpdirs =
#
# parallel setting
#
invalid QCMPI (seq) option
QCRSH: ssh
QCMPI: seq
QCMPIRUN:
QCMACHINEFILE: /mnt/beegfs/tmpdir/qchem40176/hostfile
#
# env setting
#
exported envs: QC QCAUX QCSCRATCH QCRUNNAME QCFILEPREF QCPROG QCPROG_S GUIFILE
remove work dirs /mnt/beegfs/tmpdir/qchem40176.0 -- /mnt/beegfs/tmpdir/qchem40176.-1
rm -rf /mnt/beegfs/tmpdir/qchem40176

49
D4h/spin-flip/SF-ADC/sf-adc2-x/slurm-1157757.out Normal file
View File

@ -0,0 +1,49 @@
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/D4h/spin-flip/SF-ADC/sf-adc2-x
input file: AVDZ/CBD_sf_adc2_x_avdz.inp
output file: AVDZ/CBD_sf_adc2_x_avdz.log
nprocs : 0
nthreads : 1
#
# qchem installation setting
#
QC: /share/apps/common/q-chem/5.2.1
QCAUX: /share/apps/common/q-chem/5.2.1/qcaux
QCPROG: /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s
QCPROG_S: /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s
PARALLEL: -DSERIAL
QCMPI: seq
#
# qchem directory setting
#
qcrun: qchem40362
QCSCRATCH: /mnt/beegfs/tmpdir
QCLOCALSCR:
QCTMPDIR: /mnt/beegfs/tmpdir
QCFILEPREF: /mnt/beegfs/tmpdir/qchem40362
QCSAVEDIR:
workdirs: /mnt/beegfs/tmpdir/qchem40362
workdir0: /mnt/beegfs/tmpdir/qchem40362
partmpdirs =
#
# parallel setting
#
invalid QCMPI (seq) option
QCRSH: ssh
QCMPI: seq
QCMPIRUN:
QCMACHINEFILE: /mnt/beegfs/tmpdir/qchem40362/hostfile
#
# env setting
#
exported envs: QC QCAUX QCSCRATCH QCRUNNAME QCFILEPREF QCPROG QCPROG_S GUIFILE
remove work dirs /mnt/beegfs/tmpdir/qchem40362.0 -- /mnt/beegfs/tmpdir/qchem40362.-1
rm -rf /mnt/beegfs/tmpdir/qchem40362

47
D4h/spin-flip/SF-ADC/sf-adc2-x/slurm-1157758.out Normal file
View File

@ -0,0 +1,47 @@
You are running Q-Chem version: 5.2.1
QCSCRATCH /mnt/beegfs/tmpdir should NOT be the same!
unset QCLOCALSCR ...
#
# job setting
#
local host: compute-3-0.local
current dir: /mnt/beegfs/emonino/CBD/D4h/spin-flip/SF-ADC/sf-adc2-x
input file: AVTZ/CBD_sf_adc2_x_avtz.inp
output file: AVTZ/CBD_sf_adc2_x_avtz.log
nprocs : 0
nthreads : 1
#
# qchem installation setting
#
QC: /share/apps/common/q-chem/5.2.1
QCAUX: /share/apps/common/q-chem/5.2.1/qcaux
QCPROG: /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s
QCPROG_S: /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s
PARALLEL: -DSERIAL
QCMPI: seq
#
# qchem directory setting
#
qcrun: qchem40567
QCSCRATCH: /mnt/beegfs/tmpdir
QCLOCALSCR:
QCTMPDIR: /mnt/beegfs/tmpdir
QCFILEPREF: /mnt/beegfs/tmpdir/qchem40567
QCSAVEDIR:
workdirs: /mnt/beegfs/tmpdir/qchem40567
workdir0: /mnt/beegfs/tmpdir/qchem40567
partmpdirs =
#
# parallel setting
#
invalid QCMPI (seq) option
QCRSH: ssh
QCMPI: seq
QCMPIRUN:
QCMACHINEFILE: /mnt/beegfs/tmpdir/qchem40567/hostfile
#
# env setting
#
exported envs: QC QCAUX QCSCRATCH QCRUNNAME QCFILEPREF QCPROG QCPROG_S GUIFILE

571
D4h/spin-flip/SF-ADC/sf-adc2/6-31+G_d/CBD_sf_adc2_6_31G_d.log Normal file
View File

@ -0,0 +1,571 @@
Running Job 1 of 1 6-31+G_d/CBD_sf_adc2_6_31G_d.inp
qchem 6-31+G_d/CBD_sf_adc2_6_31G_d.inp_39526.0 /mnt/beegfs/tmpdir/qchem39526/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s 6-31+G_d/CBD_sf_adc2_6_31G_d.inp_39526.0 /mnt/beegfs/tmpdir/qchem39526/
Welcome to Q-Chem
A Quantum Leap Into The Future Of Chemistry
Q-Chem 5.2, Q-Chem, Inc., Pleasanton, CA (2019)
Yihan Shao, Zhengting Gan, E. Epifanovsky, A. T. B. Gilbert, M. Wormit,
J. Kussmann, A. W. Lange, A. Behn, Jia Deng, Xintian Feng, D. Ghosh,
M. Goldey, P. R. Horn, L. D. Jacobson, I. Kaliman, T. Kus, A. Landau,
Jie Liu, E. I. Proynov, R. M. Richard, R. P. Steele, E. J. Sundstrom,
H. L. Woodcock III, P. M. Zimmerman, D. Zuev, B. Albrecht, E. Alguire,
S. A. Baeppler, D. Barton, Z. Benda, Y. A. Bernard, E. J. Berquist,
K. B. Bravaya, H. Burton, D. Casanova, Chun-Min Chang, Yunqing Chen,
A. Chien, K. D. Closser, M. P. Coons, S. Coriani, S. Dasgupta,
A. L. Dempwolff, M. Diedenhofen, Hainam Do, R. G. Edgar, Po-Tung Fang,
S. Faraji, S. Fatehi, Qingguo Feng, K. D. Fenk, J. Fosso-Tande,
J. Gayvert, Qinghui Ge, A. Ghysels, G. Gidofalvi, J. Gomes,
J. Gonthier, A. Gunina, D. Hait, M. W. D. Hanson-Heine,
P. H. P. Harbach, A. W. Hauser, M. F. Herbst, J. E. Herr,
E. G. Hohenstein, Z. C. Holden, Kerwin Hui, B. C. Huynh, T.-C. Jagau,
Hyunjun Ji, B. Kaduk, K. Khistyaev, Jaehoon Kim, P. Klunzinger, K. Koh,
D. Kosenkov, L. Koulias, T. Kowalczyk, C. M. Krauter, A. Kunitsa,
Ka Un Lao, A. Laurent, K. V. Lawler, Joonho Lee, D. Lefrancois,
S. Lehtola, D. S. Levine, Yi-Pei Li, You-Sheng Lin, Fenglai Liu,
E. Livshits, A. Luenser, P. Manohar, E. Mansoor, S. F. Manzer,
Shan-Ping Mao, Yuezhi Mao, N. Mardirossian, A. V. Marenich,
T. Markovich, L. A. Martinez-Martinez, S. A. Maurer, N. J. Mayhall,
S. C. McKenzie, J.-M. Mewes, P. Morgante, A. F. Morrison,
J. W. Mullinax, K. Nanda, T. S. Nguyen-Beck, R. Olivares-Amaya,
J. A. Parkhill, Zheng Pei, T. M. Perrine, F. Plasser, P. Pokhilko,
S. Prager, A. Prociuk, E. Ramos, D. R. Rehn, F. Rob, M. Scheurer,
M. Schneider, N. Sergueev, S. M. Sharada, S. Sharma, D. W. Small,
T. Stauch, T. Stein, Yu-Chuan Su, A. J. W. Thom, A. Tkatchenko,
T. Tsuchimochi, N. M. Tubman, L. Vogt, M. L. Vidal, O. Vydrov,
M. A. Watson, J. Wenzel, M. de Wergifosse, T. A. Wesolowski, A. White,
J. Witte, A. Yamada, Jun Yang, K. Yao, S. Yeganeh, S. R. Yost,
Zhi-Qiang You, A. Zech, Igor Ying Zhang, Xing Zhang, Yan Zhao,
Ying Zhu, B. R. Brooks, G. K. L. Chan, C. J. Cramer, M. S. Gordon,
W. J. Hehre, A. Klamt, M. W. Schmidt, C. D. Sherrill, D. G. Truhlar,
A. Aspuru-Guzik, R. Baer, A. T. Bell, N. A. Besley, Jeng-Da Chai,
A. E. DePrince, III, R. A. DiStasio Jr., A. Dreuw, B. D. Dunietz,
T. R. Furlani, Chao-Ping Hsu, Yousung Jung, Jing Kong, D. S. Lambrecht,
WanZhen Liang, C. Ochsenfeld, V. A. Rassolov, L. V. Slipchenko,
J. E. Subotnik, T. Van Voorhis, J. M. Herbert, A. I. Krylov,
P. M. W. Gill, M. Head-Gordon
Contributors to earlier versions of Q-Chem not listed above:
R. D. Adamson, B. Austin, J. Baker, G. J. O. Beran, K. Brandhorst,
S. T. Brown, E. F. C. Byrd, A. K. Chakraborty, C.-L. Cheng,
Siu Hung Chien, D. M. Chipman, D. L. Crittenden, H. Dachsel,
R. J. Doerksen, A. D. Dutoi, L. Fusti-Molnar, W. A. Goddard III,
A. Golubeva-Zadorozhnaya, S. R. Gwaltney, G. Hawkins, A. Heyden,
S. Hirata, G. Kedziora, F. J. Keil, C. Kelley, Jihan Kim, R. A. King,
R. Z. Khaliullin, P. P. Korambath, W. Kurlancheek, A. M. Lee, M. S. Lee,
S. V. Levchenko, Ching Yeh Lin, D. Liotard, R. C. Lochan, I. Lotan,
P. E. Maslen, N. Nair, D. P. O'Neill, D. Neuhauser, E. Neuscamman,
C. M. Oana, R. Olson, B. Peters, R. Peverati, P. A. Pieniazek,
Y. M. Rhee, J. Ritchie, M. A. Rohrdanz, E. Rosta, N. J. Russ,
H. F. Schaefer III, N. E. Schultz, N. Shenvi, A. C. Simmonett, A. Sodt,
D. Stuck, K. S. Thanthiriwatte, V. Vanovschi, Tao Wang, A. Warshel,
C. F. Williams, Q. Wu, X. Xu, W. Zhang
Please cite Q-Chem as follows:
Y. Shao et al., Mol. Phys. 113, 184-215 (2015)
DOI: 10.1080/00268976.2014.952696
Q-Chem 5.2.1 for Intel X86 EM64T Linux
Parts of Q-Chem use Armadillo 8.300.2 (Tropical Shenanigans).
http://arma.sourceforge.net/
Q-Chem begins on Tue Mar 23 09:56:25 2021
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem39526//
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-ADC2
$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 = ADC(2)
BASIS = 6-31+G*
MEM_TOTAL = 4000
MEM_STATIC = 100
SF_STATES = [2,2,0,0,0,0,0,0]
PURECART = 1111
SPIN_FLIP = TRUE
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 4000 MB is distributed as follows:
MEM_STATIC is set to 100 MB
QALLOC/CCMAN JOB total memory use is 3900 MB
Warning: actual memory use might exceed 4000 MB
Total QAlloc Memory Limit 4000 MB
Mega-Array Size 98 MB
MEM_STATIC part 100 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-11 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
An unrestricted Hartree-Fock SCF calculation will be
performed using Pulay DIIS extrapolation
SCF converges when DIIS error is below 1.0E-08
---------------------------------------
Cycle Energy DIIS Error
---------------------------------------
1 -155.1157473766 8.52E-02
2 -153.6116685753 5.44E-03
3 -153.6529060414 1.33E-03
4 -153.6562260256 1.39E-04
5 -153.6563367282 5.26E-05
6 -153.6563620453 1.17E-05
7 -153.6563726330 5.00E-06
8 -153.6563770172 1.51E-06
9 -153.6563776268 2.80E-07
10 -153.6563776600 5.33E-08
11 -153.6563776625 1.46E-08
12 -153.6563776628 1.22E-09 Convergence criterion met
---------------------------------------
<S^2> = 2.0156
SCF time: CPU 0.74 s wall 0.94 s
SCF energy in the final basis set = -153.65637766
Total energy in the final basis set = -153.65637766
================================================================================
| |
| A D C M A N |
| |
------------------------------------------------------------------------------
| |
| Components: |
| |
| - libvmm - 1.3-trunk |
| Authors: |
| Evgeny Epifanovsky, Ilya Kaliman |
| |
| - libtensor - 2.5-trunk |
| Authors: |
| Evgeny Epifanovsky, Michael Wormit, Dmitry Zuev, Sam Manzer, |
| Ilya Kaliman |
| |
| - libwfa - 1.1-beta |
| Authors: |
| Felix Plasser, Stefanie Baeppler, Benjamin Thomitzni, Michael Wormit |
| |
| - libadc - 1.1-trunk |
| Authors: |
| Michael Wormit, Adrian L. Dempwolff, Philipp H. P. Harbach, |
| Caroline Krauter, Dirk Rehn, Matthias Schneider, Jan Wenzel |
| |
| - adcman - 2.6-trunk |
| Authors: |
| Michael Wormit, Adrian L. Dempwolff, Philipp H. P. Harbach, |
| Caroline Krauter, Daniel Lefrancois, Jan-Michael Mewes, Dirk Rehn, |
| Matthias Schneider, Jan Wenzel, Andreas Dreuw |
| |
| Authors of earlier versions of ADCMAN: |
| Andreas Dreuw, Jan Hendrik Starcke, Dirk Rehn, Michael Wormit |
| |
================================================================================
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
--------------------------------------------------------------------------------
HF Summary
--------------------------------------------------------------------------------
Energy: -153.6563776628 a.u.
Dip. moment [a.u.]: [ 0.000000, 0.000000, 0.000000]
Total dipole [Debye]: 0.000000
<r^2> [a.u.]: [ 91.873110, 91.873110, 20.839241]
Total <r^2> [a.u.]: 204.585462
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
MP(2) Summary
--------------------------------------------------------------------------------
MP energy contribution: -0.4896864056 a.u.
Total energy: -154.1460640684 a.u.
Dip. moment [a.u.]: [ -0.000000, 0.000000, 0.000000]
Total dipole [Debye]: 0.000000
<r^2> [a.u.]: [ 91.814877, 91.814877, 20.604072]
Total <r^2> [a.u.]: 204.233826
--------------------------------------------------------------------------------
Starting Davidson for excited states of irrep Ag ...
--------------------------------------------------------------------------------
It NVec Conv Avg. Norm Max. Norm Conv. states Remark
--------------------------------------------------------------------------------
2 0 3.141e-01 4.500e-01 0.1474 n n Guess.
1 4 0 1.529e-01 2.179e-01 0.0157 n n
2 6 0 3.321e-02 4.965e-02 -0.0031 n n
3 8 0 1.293e-02 2.185e-02 -0.0051 n n
4 10 0 1.753e-03 2.894e-03 -0.0053 n n
5 4 0 4.445e-04 7.339e-04 -0.0053 n n Subspace collapsed.
6 6 0 1.520e-04 2.664e-04 -0.0053 n n
7 8 0 4.749e-05 7.915e-05 -0.0053 n n
8 10 0 1.689e-05 2.715e-05 -0.0053 n n
9 4 0 5.262e-06 8.843e-06 -0.0053 n n Subspace collapsed.
10 6 0 2.475e-06 4.324e-06 -0.0053 n n
11 8 1 7.518e-07 1.232e-06 -0.0053 n y
12 10 2 2.780e-07 4.973e-07 -0.0053 y y Converged.
--------------------------------------------------------------------------------
Davidson Summary:
------------------------------------------------------------
State 0: excitation energy = -0.0053 a.u. (converged)
State 1: excitation energy = 0.0074 a.u. (converged)
------------------------------------------------------------
Starting Davidson for excited states of irrep B1g ...
--------------------------------------------------------------------------------
It NVec Conv Avg. Norm Max. Norm Conv. states Remark
--------------------------------------------------------------------------------
2 0 3.354e-01 4.833e-01 0.2009 n n Guess.
1 4 0 1.117e-01 1.594e-01 0.0753 n n
2 6 0 3.115e-02 4.572e-02 0.0629 n n
3 8 0 1.071e-02 1.538e-02 0.0595 n n
4 10 0 1.958e-03 2.815e-03 0.0594 n n
5 4 0 4.400e-04 6.466e-04 0.0594 n n Subspace collapsed.
6 6 0 1.085e-04 1.593e-04 0.0594 n n
7 8 0 3.752e-05 5.502e-05 0.0594 n n
8 10 0 1.789e-05 2.750e-05 0.0594 n n
9 4 0 3.560e-06 5.338e-06 0.0594 n n Subspace collapsed.
10 6 0 2.162e-06 3.448e-06 0.0594 n n
11 8 0 8.370e-07 1.289e-06 0.0594 n n
12 10 2 1.801e-07 2.909e-07 0.0594 y y Converged.
--------------------------------------------------------------------------------
Davidson Summary:
------------------------------------------------------------
State 0: excitation energy = 0.0594 a.u. (converged)
State 1: excitation energy = 0.0717 a.u. (converged)
------------------------------------------------------------
--------------------------------------------------------------------------------
Excited State Summary
--------------------------------------------------------------------------------
Performing a spin-flip ADC calculation
--------------------------------------------------------------------------------
Excited state 1 (Ag) [converged]
----------------------------------------------------------------------------
Term symbol: 1 (-) B1g R^2 = 4.97261e-07
Total energy: -154.1513498777 a.u.
Excitation energy: -0.143834 eV
Osc. strength: -0.000000
Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000]
<i|r^2|0> [a.u.]: [ 0.000000, 0.000000, 0.000000]
V1^2 = 0.9689, V2^2 = 0.0311
Important amplitudes:
occ i occ j vir a vir b v
-------------------------------------------------------------
1 (B2g) A 1 (B2g) B 0.6009
1 (B3g) A 1 (B3g) B 0.6009
-------------------------------------------------------------
----------------------------------------------------------------------------
Excited state 2 (Ag) [converged]
----------------------------------------------------------------------------
Term symbol: 2 (-) B1g R^2 = 2.48725e-07
Total energy: -154.1386869851 a.u.
Excitation energy: 0.200741 eV
Osc. strength: 0.000000
Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000]
<i|r^2|0> [a.u.]: [ 0.000000, 0.000000, 0.000000]
V1^2 = 0.9614, V2^2 = 0.0386
Important amplitudes:
occ i occ j vir a vir b v
-------------------------------------------------------------
1 (B2g) A 1 (B2g) B -0.6095
1 (B3g) A 1 (B3g) B 0.6095
-------------------------------------------------------------
----------------------------------------------------------------------------
Excited state 3 (B1g) [converged]
----------------------------------------------------------------------------
Term symbol: 2 (-) Ag R^2 = 2.12296e-07
Total energy: -154.0866819756 a.u.
Excitation energy: 1.615869 eV
Osc. strength: 0.000000
Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000]
<i|r^2|0> [a.u.]: [ 0.000000, 0.000000, 0.000000]
V1^2 = 0.9296, V2^2 = 0.0704
Important amplitudes:
occ i occ j vir a vir b v
-------------------------------------------------------------
1 (B2g) A 1 (B3g) B 0.6183
1 (B3g) A 1 (B2g) B 0.6183
-------------------------------------------------------------
----------------------------------------------------------------------------
Excited state 4 (B1g) [converged]
----------------------------------------------------------------------------
Term symbol: 3 (-) Ag R^2 = 2.90866e-07
Total energy: -154.0743414495 a.u.
Excitation energy: 1.951672 eV
Osc. strength: 0.000000
Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000]
<i|r^2|0> [a.u.]: [ 0.000000, 0.000000, 0.000000]
V1^2 = 0.9500, V2^2 = 0.0500
Important amplitudes:
occ i occ j vir a vir b v
-------------------------------------------------------------
1 (B3g) A 1 (B2g) B -0.6300
1 (B2g) A 1 (B3g) B 0.6300
-------------------------------------------------------------
----------------------------------------------------------------------------
--------------------------------------------------------------------------------
Time of ADC calculation: CPU 36.14 s wall 38.18 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\HF\6-31+G*\44(3)\emonino\TueMar2309:57:062021TueMar2309:57:062021\0\\#,HF,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: 40.52s(wall), 37.90s(cpu)
Tue Mar 23 09:57:06 2021
*************************************************************
* *
* Thank you very much for using Q-Chem. Have a nice day. *
* *
*************************************************************

612
D4h/spin-flip/SF-ADC/sf-adc2/AVDZ/CBD_sf_adc2_avdz.log Normal file
View File

@ -0,0 +1,612 @@
Running Job 1 of 1 AVDZ/CBD_sf_adc2_avdz.inp
qchem AVDZ/CBD_sf_adc2_avdz.inp_39711.0 /mnt/beegfs/tmpdir/qchem39711/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s AVDZ/CBD_sf_adc2_avdz.inp_39711.0 /mnt/beegfs/tmpdir/qchem39711/
Welcome to Q-Chem
A Quantum Leap Into The Future Of Chemistry
Q-Chem 5.2, Q-Chem, Inc., Pleasanton, CA (2019)
Yihan Shao, Zhengting Gan, E. Epifanovsky, A. T. B. Gilbert, M. Wormit,
J. Kussmann, A. W. Lange, A. Behn, Jia Deng, Xintian Feng, D. Ghosh,
M. Goldey, P. R. Horn, L. D. Jacobson, I. Kaliman, T. Kus, A. Landau,
Jie Liu, E. I. Proynov, R. M. Richard, R. P. Steele, E. J. Sundstrom,
H. L. Woodcock III, P. M. Zimmerman, D. Zuev, B. Albrecht, E. Alguire,
S. A. Baeppler, D. Barton, Z. Benda, Y. A. Bernard, E. J. Berquist,
K. B. Bravaya, H. Burton, D. Casanova, Chun-Min Chang, Yunqing Chen,
A. Chien, K. D. Closser, M. P. Coons, S. Coriani, S. Dasgupta,
A. L. Dempwolff, M. Diedenhofen, Hainam Do, R. G. Edgar, Po-Tung Fang,
S. Faraji, S. Fatehi, Qingguo Feng, K. D. Fenk, J. Fosso-Tande,
J. Gayvert, Qinghui Ge, A. Ghysels, G. Gidofalvi, J. Gomes,
J. Gonthier, A. Gunina, D. Hait, M. W. D. Hanson-Heine,
P. H. P. Harbach, A. W. Hauser, M. F. Herbst, J. E. Herr,
E. G. Hohenstein, Z. C. Holden, Kerwin Hui, B. C. Huynh, T.-C. Jagau,
Hyunjun Ji, B. Kaduk, K. Khistyaev, Jaehoon Kim, P. Klunzinger, K. Koh,
D. Kosenkov, L. Koulias, T. Kowalczyk, C. M. Krauter, A. Kunitsa,
Ka Un Lao, A. Laurent, K. V. Lawler, Joonho Lee, D. Lefrancois,
S. Lehtola, D. S. Levine, Yi-Pei Li, You-Sheng Lin, Fenglai Liu,
E. Livshits, A. Luenser, P. Manohar, E. Mansoor, S. F. Manzer,
Shan-Ping Mao, Yuezhi Mao, N. Mardirossian, A. V. Marenich,
T. Markovich, L. A. Martinez-Martinez, S. A. Maurer, N. J. Mayhall,
S. C. McKenzie, J.-M. Mewes, P. Morgante, A. F. Morrison,
J. W. Mullinax, K. Nanda, T. S. Nguyen-Beck, R. Olivares-Amaya,
J. A. Parkhill, Zheng Pei, T. M. Perrine, F. Plasser, P. Pokhilko,
S. Prager, A. Prociuk, E. Ramos, D. R. Rehn, F. Rob, M. Scheurer,
M. Schneider, N. Sergueev, S. M. Sharada, S. Sharma, D. W. Small,
T. Stauch, T. Stein, Yu-Chuan Su, A. J. W. Thom, A. Tkatchenko,
T. Tsuchimochi, N. M. Tubman, L. Vogt, M. L. Vidal, O. Vydrov,
M. A. Watson, J. Wenzel, M. de Wergifosse, T. A. Wesolowski, A. White,
J. Witte, A. Yamada, Jun Yang, K. Yao, S. Yeganeh, S. R. Yost,
Zhi-Qiang You, A. Zech, Igor Ying Zhang, Xing Zhang, Yan Zhao,
Ying Zhu, B. R. Brooks, G. K. L. Chan, C. J. Cramer, M. S. Gordon,
W. J. Hehre, A. Klamt, M. W. Schmidt, C. D. Sherrill, D. G. Truhlar,
A. Aspuru-Guzik, R. Baer, A. T. Bell, N. A. Besley, Jeng-Da Chai,
A. E. DePrince, III, R. A. DiStasio Jr., A. Dreuw, B. D. Dunietz,
T. R. Furlani, Chao-Ping Hsu, Yousung Jung, Jing Kong, D. S. Lambrecht,
WanZhen Liang, C. Ochsenfeld, V. A. Rassolov, L. V. Slipchenko,
J. E. Subotnik, T. Van Voorhis, J. M. Herbert, A. I. Krylov,
P. M. W. Gill, M. Head-Gordon
Contributors to earlier versions of Q-Chem not listed above:
R. D. Adamson, B. Austin, J. Baker, G. J. O. Beran, K. Brandhorst,
S. T. Brown, E. F. C. Byrd, A. K. Chakraborty, C.-L. Cheng,
Siu Hung Chien, D. M. Chipman, D. L. Crittenden, H. Dachsel,
R. J. Doerksen, A. D. Dutoi, L. Fusti-Molnar, W. A. Goddard III,
A. Golubeva-Zadorozhnaya, S. R. Gwaltney, G. Hawkins, A. Heyden,
S. Hirata, G. Kedziora, F. J. Keil, C. Kelley, Jihan Kim, R. A. King,
R. Z. Khaliullin, P. P. Korambath, W. Kurlancheek, A. M. Lee, M. S. Lee,
S. V. Levchenko, Ching Yeh Lin, D. Liotard, R. C. Lochan, I. Lotan,
P. E. Maslen, N. Nair, D. P. O'Neill, D. Neuhauser, E. Neuscamman,
C. M. Oana, R. Olson, B. Peters, R. Peverati, P. A. Pieniazek,
Y. M. Rhee, J. Ritchie, M. A. Rohrdanz, E. Rosta, N. J. Russ,
H. F. Schaefer III, N. E. Schultz, N. Shenvi, A. C. Simmonett, A. Sodt,
D. Stuck, K. S. Thanthiriwatte, V. Vanovschi, Tao Wang, A. Warshel,
C. F. Williams, Q. Wu, X. Xu, W. Zhang
Please cite Q-Chem as follows:
Y. Shao et al., Mol. Phys. 113, 184-215 (2015)
DOI: 10.1080/00268976.2014.952696
Q-Chem 5.2.1 for Intel X86 EM64T Linux
Parts of Q-Chem use Armadillo 8.300.2 (Tropical Shenanigans).
http://arma.sourceforge.net/
Q-Chem begins on Tue Mar 23 09:56:58 2021
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem39711//
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-ADC2
$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 = ADC(2)
BASIS = aug-cc-pVDZ
MEM_TOTAL = 4000
MEM_STATIC = 100
SF_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 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-pVDZ
There are 56 shells and 128 basis functions
Total memory of 4000 MB is distributed as follows:
MEM_STATIC is set to 100 MB
QALLOC/CCMAN JOB total memory use is 3900 MB
Warning: actual memory use might exceed 4000 MB
Total QAlloc Memory Limit 4000 MB
Mega-Array Size 98 MB
MEM_STATIC part 100 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-11 yielded 1596 shell pairs
There are 8396 function pairs ( 9496 Cartesian)
Smallest overlap matrix eigenvalue = 1.01E-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
An unrestricted Hartree-Fock SCF calculation will be
performed using Pulay DIIS extrapolation
SCF converges when DIIS error is below 1.0E-08
---------------------------------------
Cycle Energy DIIS Error
---------------------------------------
1 -155.1837102405 5.53E-02
2 -153.6253389517 3.45E-03
3 -153.6672805451 8.52E-04
4 -153.6707343673 2.40E-04
5 -153.6709465520 3.62E-05
6 -153.6709841573 7.42E-06
7 -153.6709950263 2.83E-06
8 -153.6709996081 1.02E-06
9 -153.6710003757 1.72E-07
10 -153.6710004031 2.93E-08
11 -153.6710004057 8.68E-09 Convergence criterion met
---------------------------------------
<S^2> = 2.0173
SCF time: CPU 6.37 s wall 6.58 s
SCF energy in the final basis set = -153.67100041
Total energy in the final basis set = -153.67100041
================================================================================
| |
| A D C M A N |
| |
------------------------------------------------------------------------------
| |
| Components: |
| |
| - libvmm - 1.3-trunk |
| Authors: |
| Evgeny Epifanovsky, Ilya Kaliman |
| |
| - libtensor - 2.5-trunk |
| Authors: |
| Evgeny Epifanovsky, Michael Wormit, Dmitry Zuev, Sam Manzer, |
| Ilya Kaliman |
| |
| - libwfa - 1.1-beta |
| Authors: |
| Felix Plasser, Stefanie Baeppler, Benjamin Thomitzni, Michael Wormit |
| |
| - libadc - 1.1-trunk |
| Authors: |
| Michael Wormit, Adrian L. Dempwolff, Philipp H. P. Harbach, |
| Caroline Krauter, Dirk Rehn, Matthias Schneider, Jan Wenzel |
| |
| - adcman - 2.6-trunk |
| Authors: |
| Michael Wormit, Adrian L. Dempwolff, Philipp H. P. Harbach, |
| Caroline Krauter, Daniel Lefrancois, Jan-Michael Mewes, Dirk Rehn, |
| Matthias Schneider, Jan Wenzel, Andreas Dreuw |
| |
| Authors of earlier versions of ADCMAN: |
| Andreas Dreuw, Jan Hendrik Starcke, Dirk Rehn, Michael Wormit |
| |
================================================================================
Alpha MOs, Unrestricted
-- Occupied --
-11.255 -11.255 -11.255 -11.254 -1.195 -0.899 -0.899 -0.718
1 Ag 1 B3u 1 B2u 2 Ag 3 Ag 2 B3u 2 B2u 4 Ag
-0.708 -0.565 -0.554 -0.518 -0.518 -0.289 -0.289
5 Ag 1 B1u 1 B1g 3 B3u 3 B2u 1 B2g 1 B3g
-- Virtual --
0.038 0.043 0.043 0.058 0.116 0.124 0.132 0.132
6 Ag 4 B3u 4 B2u 7 Ag 2 B1u 2 B1g 5 B3u 5 B2u
0.134 0.142 0.144 0.144 0.160 0.168 0.168 0.176
3 B1u 8 Ag 2 B2g 2 B3g 9 Ag 6 B3u 6 B2u 10 Ag
0.192 0.214 0.255 0.255 0.319 0.332 0.332 0.333
3 B1g 4 B1u 7 B3u 7 B2u 11 Ag 8 B3u 8 B2u 12 Ag
0.370 0.385 0.420 0.420 0.423 0.433 0.453 0.453
13 Ag 5 B1u 9 B3u 9 B2u 4 B1g 5 B1g 3 B2g 3 B3g
0.468 0.473 0.518 0.528 0.556 0.556 0.583 0.583
14 Ag 1 Au 6 B1u 15 Ag 10 B2u 10 B3u 11 B3u 11 B2u
0.623 0.623 0.638 0.642 0.661 0.661 0.663 0.690
4 B3g 4 B2g 16 Ag 6 B1g 12 B3u 12 B2u 17 Ag 7 B1u
0.704 0.724 0.768 0.768 0.828 0.841 0.846 0.848
18 Ag 7 B1g 13 B3u 13 B2u 8 B1u 2 Au 19 Ag 5 B2g
0.848 0.886 1.033 1.033 1.034 1.052 1.052 1.104
5 B3g 9 B1u 14 B2u 14 B3u 8 B1g 6 B2g 6 B3g 15 B3u
1.104 1.108 1.193 1.290 1.303 1.352 1.379 1.416
15 B2u 20 Ag 21 Ag 22 Ag 23 Ag 9 B1g 10 B1u 3 Au
1.466 1.507 1.507 1.571 1.631 1.631 1.640 1.719
11 B1u 16 B3u 16 B2u 24 Ag 17 B3u 17 B2u 10 B1g 25 Ag
1.722 1.725 1.725 1.730 1.851 1.851 1.875 1.875
11 B1g 7 B2g 7 B3g 26 Ag 18 B3u 18 B2u 8 B2g 8 B3g
1.921 2.029 2.046 2.046 2.134 2.225 2.259 2.282
12 B1u 13 B1u 19 B2u 19 B3u 12 B1g 27 Ag 4 Au 20 B3u
2.282 2.297 2.323 2.323 2.386 2.636 2.712 2.749
20 B2u 28 Ag 9 B2g 9 B3g 13 B1g 29 Ag 14 B1u 21 B2u
2.749 2.775 2.823 2.823 3.031 3.452 3.669 3.669
21 B3u 30 Ag 22 B3u 22 B2u 14 B1g 31 Ag 23 B3u 23 B2u
4.440
32 Ag
Beta MOs, Unrestricted
-- Occupied --
-11.244 -11.243 -11.243 -11.243 -1.148 -0.845 -0.845 -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 --
0.038 0.044 0.044 0.058 0.075 0.075 0.124 0.125
6 Ag 4 B3u 4 B2u 7 Ag 1 B2g 1 B3g 2 B1u 2 B1g
0.134 0.134 0.145 0.159 0.162 0.169 0.169 0.180
5 B3u 5 B2u 8 Ag 3 B1u 9 Ag 6 B3u 6 B2u 10 Ag
0.180 0.180 0.192 0.261 0.261 0.325 0.333 0.336
2 B2g 2 B3g 3 B1g 7 B3u 7 B2u 11 Ag 4 B1u 12 Ag
0.346 0.346 0.383 0.397 0.424 0.424 0.424 0.436
8 B3u 8 B2u 13 Ag 5 B1u 9 B3u 9 B2u 4 B1g 5 B1g
0.465 0.465 0.481 0.509 0.533 0.553 0.566 0.566
3 B2g 3 B3g 14 Ag 1 Au 15 Ag 6 B1u 10 B2u 10 B3u
0.598 0.598 0.640 0.650 0.651 0.651 0.675 0.675
11 B3u 11 B2u 16 Ag 6 B1g 4 B3g 4 B2g 12 B3u 12 B2u
0.694 0.707 0.709 0.727 0.775 0.775 0.848 0.854
17 Ag 7 B1u 18 Ag 7 B1g 13 B3u 13 B2u 2 Au 19 Ag
0.875 0.875 0.882 0.927 1.039 1.039 1.039 1.094
5 B2g 5 B3g 8 B1u 9 B1u 14 B2u 14 B3u 8 B1g 6 B2g
1.094 1.111 1.111 1.131 1.205 1.294 1.308 1.368
6 B3g 15 B3u 15 B2u 20 Ag 21 Ag 22 Ag 23 Ag 9 B1g
1.404 1.467 1.493 1.512 1.512 1.584 1.643 1.647
10 B1u 3 Au 11 B1u 16 B3u 16 B2u 24 Ag 10 B1g 17 B3u
1.647 1.731 1.731 1.740 1.755 1.755 1.876 1.876
17 B2u 25 Ag 11 B1g 26 Ag 7 B2g 7 B3g 18 B3u 18 B2u
1.907 1.907 1.942 2.041 2.051 2.051 2.134 2.252
8 B2g 8 B3g 12 B1u 13 B1u 19 B2u 19 B3u 12 B1g 27 Ag
2.287 2.287 2.296 2.317 2.343 2.343 2.391 2.639
20 B3u 20 B2u 4 Au 28 Ag 9 B2g 9 B3g 13 B1g 29 Ag
2.734 2.754 2.754 2.777 2.836 2.836 3.036 3.463
14 B1u 21 B2u 21 B3u 30 Ag 22 B3u 22 B2u 14 B1g 31 Ag
3.681 3.681 4.449
23 B3u 23 B2u 32 Ag
--------------------------------------------------------------------------------
HF Summary
--------------------------------------------------------------------------------
Energy: -153.6710004057 a.u.
Dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000]
Total dipole [Debye]: 0.000000
<r^2> [a.u.]: [ 91.813159, 91.813159, 20.760391]
Total <r^2> [a.u.]: 204.386708
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
MP(2) Summary
--------------------------------------------------------------------------------
MP energy contribution: -0.5271660235 a.u.
Total energy: -154.1981664291 a.u.
Dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000]
Total dipole [Debye]: 0.000000
<r^2> [a.u.]: [ 92.167399, 92.167399, 20.656354]
Total <r^2> [a.u.]: 204.991151
--------------------------------------------------------------------------------
Starting Davidson for excited states of irrep Ag ...
--------------------------------------------------------------------------------
It NVec Conv Avg. Norm Max. Norm Conv. states Remark
--------------------------------------------------------------------------------
2 0 3.181e-01 4.549e-01 0.1593 n n Guess.
1 4 0 1.587e-01 2.256e-01 0.0226 n n
2 6 0 3.611e-02 5.459e-02 0.0008 n n
3 8 0 1.460e-02 2.415e-02 -0.0017 n n
4 10 0 2.051e-03 3.545e-03 -0.0020 n n
5 4 0 5.257e-04 8.764e-04 -0.0020 n n Subspace collapsed.
6 6 0 2.079e-04 3.768e-04 -0.0020 n n
7 8 0 5.606e-05 1.013e-04 -0.0020 n n
8 10 0 2.213e-05 4.152e-05 -0.0020 n n
9 4 0 7.388e-06 1.320e-05 -0.0020 n n Subspace collapsed.
10 6 0 4.048e-06 7.665e-06 -0.0020 n n
11 8 1 8.598e-07 1.573e-06 -0.0020 n y
12 10 2 3.976e-07 7.698e-07 -0.0020 y y Converged.
--------------------------------------------------------------------------------
Davidson Summary:
------------------------------------------------------------
State 0: excitation energy = -0.0020 a.u. (converged)
State 1: excitation energy = 0.0079 a.u. (converged)
------------------------------------------------------------
Starting Davidson for excited states of irrep B1g ...
--------------------------------------------------------------------------------
It NVec Conv Avg. Norm Max. Norm Conv. states Remark
--------------------------------------------------------------------------------
2 0 3.384e-01 4.866e-01 0.2095 n n Guess.
1 4 0 1.211e-01 1.729e-01 0.0769 n n
2 6 0 3.147e-02 4.673e-02 0.0628 n n
3 8 0 1.180e-02 1.792e-02 0.0590 n n
4 10 0 1.855e-03 2.693e-03 0.0589 n n
5 4 0 4.659e-04 6.773e-04 0.0589 n n Subspace collapsed.
6 6 0 1.078e-04 1.532e-04 0.0589 n n
7 8 0 4.190e-05 6.264e-05 0.0589 n n
8 10 0 1.826e-05 2.711e-05 0.0589 n n
9 4 0 4.332e-06 6.393e-06 0.0589 n n Subspace collapsed.
10 6 0 2.719e-06 4.321e-06 0.0589 n n
11 8 0 9.224e-07 1.335e-06 0.0589 n n
12 10 2 2.261e-07 3.202e-07 0.0589 y y Converged.
--------------------------------------------------------------------------------
Davidson Summary:
------------------------------------------------------------
State 0: excitation energy = 0.0589 a.u. (converged)
State 1: excitation energy = 0.0676 a.u. (converged)
------------------------------------------------------------
--------------------------------------------------------------------------------
Excited State Summary
--------------------------------------------------------------------------------
Performing a spin-flip ADC calculation
--------------------------------------------------------------------------------
Excited state 1 (Ag) [converged]
----------------------------------------------------------------------------
Term symbol: 1 (-) B1g R^2 = 7.69836e-07
Total energy: -154.2001677843 a.u.
Excitation energy: -0.054460 eV
Osc. strength: -0.000000
Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000]
<i|r^2|0> [a.u.]: [ 0.000000, 0.000000, 0.000000]
V1^2 = 0.9652, V2^2 = 0.0348
Important amplitudes:
occ i occ j vir a vir b v
-------------------------------------------------------------
1 (B2g) A 1 (B2g) B 0.5913
1 (B3g) A 1 (B3g) B -0.5913
-------------------------------------------------------------
----------------------------------------------------------------------------
Excited state 2 (Ag) [converged]
----------------------------------------------------------------------------
Term symbol: 2 (-) B1g R^2 = 1.99554e-07
Total energy: -154.1902855188 a.u.
Excitation energy: 0.214450 eV
Osc. strength: 0.000000
Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000]
<i|r^2|0> [a.u.]: [ 0.000000, 0.000000, 0.000000]
V1^2 = 0.9571, V2^2 = 0.0429
Important amplitudes:
occ i occ j vir a vir b v
-------------------------------------------------------------
1 (B3g) A 1 (B3g) B 0.5994
1 (B2g) A 1 (B2g) B 0.5994
-------------------------------------------------------------
----------------------------------------------------------------------------
Excited state 3 (B1g) [converged]
----------------------------------------------------------------------------
Term symbol: 2 (-) Ag R^2 = 3.19369e-07
Total energy: -154.1393100991 a.u.
Excitation energy: 1.601562 eV
Osc. strength: 0.000000
Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000]
<i|r^2|0> [a.u.]: [ 0.000000, 0.000000, 0.000000]
V1^2 = 0.9256, V2^2 = 0.0744
Important amplitudes:
occ i occ j vir a vir b v
-------------------------------------------------------------
1 (B2g) A 1 (B3g) B 0.6087
1 (B3g) A 1 (B2g) B -0.6087
-------------------------------------------------------------
----------------------------------------------------------------------------
Excited state 4 (B1g) [converged]
----------------------------------------------------------------------------
Term symbol: 3 (-) Ag R^2 = 3.20241e-07
Total energy: -154.1305751640 a.u.
Excitation energy: 1.839252 eV
Osc. strength: 0.000000
Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000]
<i|r^2|0> [a.u.]: [ 0.000000, 0.000000, 0.000000]
V1^2 = 0.9455, V2^2 = 0.0545
Important amplitudes:
occ i occ j vir a vir b v
-------------------------------------------------------------
1 (B3g) A 1 (B2g) B 0.6191
1 (B2g) A 1 (B3g) B 0.6191
-------------------------------------------------------------
----------------------------------------------------------------------------
--------------------------------------------------------------------------------
Time of ADC calculation: CPU 78.49 s wall 100.48 s
================================================================================
--------------------------------------------------------------
Orbital Energies (a.u.) and Symmetries
--------------------------------------------------------------
Alpha MOs, Unrestricted
-- Occupied --
-11.255 -11.255 -11.255 -11.254 -1.195 -0.899 -0.899 -0.718
1 Ag 1 B3u 1 B2u 2 Ag 3 Ag 2 B3u 2 B2u 4 Ag
-0.708 -0.565 -0.554 -0.518 -0.518 -0.289 -0.289
5 Ag 1 B1u 1 B1g 3 B3u 3 B2u 1 B2g 1 B3g
-- Virtual --
0.038 0.043 0.043 0.058 0.116 0.124 0.132 0.132
6 Ag 4 B3u 4 B2u 7 Ag 2 B1u 2 B1g 5 B3u 5 B2u
0.134 0.142 0.144 0.144 0.160 0.168 0.168 0.176
3 B1u 8 Ag 2 B2g 2 B3g 9 Ag 6 B3u 6 B2u 10 Ag
0.192 0.214 0.255 0.255 0.319 0.332 0.332 0.333
3 B1g 4 B1u 7 B3u 7 B2u 11 Ag 8 B3u 8 B2u 12 Ag
0.370 0.385 0.420 0.420 0.423 0.433 0.453 0.453
13 Ag 5 B1u 9 B3u 9 B2u 4 B1g 5 B1g 3 B2g 3 B3g
0.468 0.473 0.518 0.528 0.556 0.556 0.583 0.583
14 Ag 1 Au 6 B1u 15 Ag 10 B2u 10 B3u 11 B3u 11 B2u
0.623 0.623 0.638 0.642 0.661 0.661 0.663 0.690
4 B3g 4 B2g 16 Ag 6 B1g 12 B3u 12 B2u 17 Ag 7 B1u
0.704 0.724 0.768 0.768 0.828 0.841 0.846 0.848
18 Ag 7 B1g 13 B3u 13 B2u 8 B1u 2 Au 19 Ag 5 B2g
0.848 0.886 1.033 1.033 1.034 1.052 1.052 1.104
5 B3g 9 B1u 14 B2u 14 B3u 8 B1g 6 B2g 6 B3g 15 B3u
1.104 1.108 1.193 1.290 1.303 1.352 1.379 1.416
15 B2u 20 Ag 21 Ag 22 Ag 23 Ag 9 B1g 10 B1u 3 Au
1.466 1.507 1.507 1.571 1.631 1.631 1.640 1.719
11 B1u 16 B3u 16 B2u 24 Ag 17 B3u 17 B2u 10 B1g 25 Ag
1.722 1.725 1.725 1.730 1.851 1.851 1.875 1.875
11 B1g 7 B2g 7 B3g 26 Ag 18 B3u 18 B2u 8 B2g 8 B3g
1.921 2.029 2.046 2.046 2.134 2.225 2.259 2.282
12 B1u 13 B1u 19 B2u 19 B3u 12 B1g 27 Ag 4 Au 20 B3u
2.282 2.297 2.323 2.323 2.386 2.636 2.712 2.749
20 B2u 28 Ag 9 B2g 9 B3g 13 B1g 29 Ag 14 B1u 21 B2u
2.749 2.775 2.823 2.823 3.031 3.452 3.669 3.669
21 B3u 30 Ag 22 B3u 22 B2u 14 B1g 31 Ag 23 B3u 23 B2u
4.440
32 Ag
Beta MOs, Unrestricted
-- Occupied --
-11.244 -11.243 -11.243 -11.243 -1.148 -0.845 -0.845 -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 --
0.038 0.044 0.044 0.058 0.075 0.075 0.124 0.125
6 Ag 4 B3u 4 B2u 7 Ag 1 B2g 1 B3g 2 B1u 2 B1g
0.134 0.134 0.145 0.159 0.162 0.169 0.169 0.180
5 B3u 5 B2u 8 Ag 3 B1u 9 Ag 6 B3u 6 B2u 10 Ag
0.180 0.180 0.192 0.261 0.261 0.325 0.333 0.336
2 B2g 2 B3g 3 B1g 7 B3u 7 B2u 11 Ag 4 B1u 12 Ag
0.346 0.346 0.383 0.397 0.424 0.424 0.424 0.436
8 B3u 8 B2u 13 Ag 5 B1u 9 B3u 9 B2u 4 B1g 5 B1g
0.465 0.465 0.481 0.509 0.533 0.553 0.566 0.566
3 B2g 3 B3g 14 Ag 1 Au 15 Ag 6 B1u 10 B2u 10 B3u
0.598 0.598 0.640 0.650 0.651 0.651 0.675 0.675
11 B3u 11 B2u 16 Ag 6 B1g 4 B3g 4 B2g 12 B3u 12 B2u
0.694 0.707 0.709 0.727 0.775 0.775 0.848 0.854
17 Ag 7 B1u 18 Ag 7 B1g 13 B3u 13 B2u 2 Au 19 Ag
0.875 0.875 0.882 0.927 1.039 1.039 1.039 1.094
5 B2g 5 B3g 8 B1u 9 B1u 14 B2u 14 B3u 8 B1g 6 B2g
1.094 1.111 1.111 1.131 1.205 1.294 1.308 1.368
6 B3g 15 B3u 15 B2u 20 Ag 21 Ag 22 Ag 23 Ag 9 B1g
1.404 1.467 1.493 1.512 1.512 1.584 1.643 1.647
10 B1u 3 Au 11 B1u 16 B3u 16 B2u 24 Ag 10 B1g 17 B3u
1.647 1.731 1.731 1.740 1.755 1.755 1.876 1.876
17 B2u 25 Ag 11 B1g 26 Ag 7 B2g 7 B3g 18 B3u 18 B2u
1.907 1.907 1.942 2.041 2.051 2.051 2.134 2.252
8 B2g 8 B3g 12 B1u 13 B1u 19 B2u 19 B3u 12 B1g 27 Ag
2.287 2.287 2.296 2.317 2.343 2.343 2.391 2.639
20 B3u 20 B2u 4 Au 28 Ag 9 B2g 9 B3g 13 B1g 29 Ag
2.734 2.754 2.754 2.777 2.836 2.836 3.036 3.463
14 B1u 21 B2u 21 B3u 30 Ag 22 B3u 22 B2u 14 B1g 31 Ag
3.681 3.681 4.449
23 B3u 23 B2u 32 Ag
--------------------------------------------------------------
Ground-State Mulliken Net Atomic Charges
Atom Charge (a.u.) Spin (a.u.)
--------------------------------------------------------
1 C 0.206716 0.581044
2 C 0.206716 0.581044
3 C 0.206716 0.581044
4 C 0.206716 0.581044
5 H -0.206716 -0.081044
6 H -0.206716 -0.081044
7 H -0.206716 -0.081044
8 H -0.206716 -0.081044
--------------------------------------------------------
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 -21.7353 XY 0.0000 YY -21.7353
XZ -0.0000 YZ -0.0000 ZZ -27.9234
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 -108.7160 XXXY 0.0000 XXYY -45.7452
XYYY -0.0000 YYYY -108.7160 XXXZ 0.0000
XXYZ 0.0000 XYYZ -0.0000 YYYZ -0.0000
XXZZ -30.9926 XYZZ 0.0000 YYZZ -30.9926
XZZZ -0.0000 YZZZ -0.0000 ZZZZ -36.6565
-----------------------------------------------------------------
Archival summary:
1\1\compute-3-0.local\SP\HF\BasisUnspecified\44(3)\emonino\TueMar2309:58:472021TueMar2309:58:472021\0\\#,HF,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=-153.671\\@
Total job time: 108.37s(wall), 85.93s(cpu)
Tue Mar 23 09:58:47 2021
*************************************************************
* *
* Thank you very much for using Q-Chem. Have a nice day. *
* *
*************************************************************

27
D4h/spin-flip/SF-ADC/sf-adc2/AVTZ/CBD_sf_adc2_avtz.inp_39909.0 Normal file
View File

@ -0,0 +1,27 @@
$comment
SF-ADC2
$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 = ADC(2)
BASIS = aug-cc-pVTZ
MEM_TOTAL = 4000
MEM_STATIC = 100
SF_STATES = [2,2,0,0,0,0,0,0]
SPIN_FLIP = TRUE
UNRESTRICTED = TRUE
RPA = FALSE
$end

415
D4h/spin-flip/SF-ADC/sf-adc2/AVTZ/CBD_sf_adc2_avtz.log Normal file
View File

@ -0,0 +1,415 @@
Running Job 1 of 1 AVTZ/CBD_sf_adc2_avtz.inp
qchem AVTZ/CBD_sf_adc2_avtz.inp_39909.0 /mnt/beegfs/tmpdir/qchem39909/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s AVTZ/CBD_sf_adc2_avtz.inp_39909.0 /mnt/beegfs/tmpdir/qchem39909/
Welcome to Q-Chem
A Quantum Leap Into The Future Of Chemistry
Q-Chem 5.2, Q-Chem, Inc., Pleasanton, CA (2019)
Yihan Shao, Zhengting Gan, E. Epifanovsky, A. T. B. Gilbert, M. Wormit,
J. Kussmann, A. W. Lange, A. Behn, Jia Deng, Xintian Feng, D. Ghosh,
M. Goldey, P. R. Horn, L. D. Jacobson, I. Kaliman, T. Kus, A. Landau,
Jie Liu, E. I. Proynov, R. M. Richard, R. P. Steele, E. J. Sundstrom,
H. L. Woodcock III, P. M. Zimmerman, D. Zuev, B. Albrecht, E. Alguire,
S. A. Baeppler, D. Barton, Z. Benda, Y. A. Bernard, E. J. Berquist,
K. B. Bravaya, H. Burton, D. Casanova, Chun-Min Chang, Yunqing Chen,
A. Chien, K. D. Closser, M. P. Coons, S. Coriani, S. Dasgupta,
A. L. Dempwolff, M. Diedenhofen, Hainam Do, R. G. Edgar, Po-Tung Fang,
S. Faraji, S. Fatehi, Qingguo Feng, K. D. Fenk, J. Fosso-Tande,
J. Gayvert, Qinghui Ge, A. Ghysels, G. Gidofalvi, J. Gomes,
J. Gonthier, A. Gunina, D. Hait, M. W. D. Hanson-Heine,
P. H. P. Harbach, A. W. Hauser, M. F. Herbst, J. E. Herr,
E. G. Hohenstein, Z. C. Holden, Kerwin Hui, B. C. Huynh, T.-C. Jagau,
Hyunjun Ji, B. Kaduk, K. Khistyaev, Jaehoon Kim, P. Klunzinger, K. Koh,
D. Kosenkov, L. Koulias, T. Kowalczyk, C. M. Krauter, A. Kunitsa,
Ka Un Lao, A. Laurent, K. V. Lawler, Joonho Lee, D. Lefrancois,
S. Lehtola, D. S. Levine, Yi-Pei Li, You-Sheng Lin, Fenglai Liu,
E. Livshits, A. Luenser, P. Manohar, E. Mansoor, S. F. Manzer,
Shan-Ping Mao, Yuezhi Mao, N. Mardirossian, A. V. Marenich,
T. Markovich, L. A. Martinez-Martinez, S. A. Maurer, N. J. Mayhall,
S. C. McKenzie, J.-M. Mewes, P. Morgante, A. F. Morrison,
J. W. Mullinax, K. Nanda, T. S. Nguyen-Beck, R. Olivares-Amaya,
J. A. Parkhill, Zheng Pei, T. M. Perrine, F. Plasser, P. Pokhilko,
S. Prager, A. Prociuk, E. Ramos, D. R. Rehn, F. Rob, M. Scheurer,
M. Schneider, N. Sergueev, S. M. Sharada, S. Sharma, D. W. Small,
T. Stauch, T. Stein, Yu-Chuan Su, A. J. W. Thom, A. Tkatchenko,
T. Tsuchimochi, N. M. Tubman, L. Vogt, M. L. Vidal, O. Vydrov,
M. A. Watson, J. Wenzel, M. de Wergifosse, T. A. Wesolowski, A. White,
J. Witte, A. Yamada, Jun Yang, K. Yao, S. Yeganeh, S. R. Yost,
Zhi-Qiang You, A. Zech, Igor Ying Zhang, Xing Zhang, Yan Zhao,
Ying Zhu, B. R. Brooks, G. K. L. Chan, C. J. Cramer, M. S. Gordon,
W. J. Hehre, A. Klamt, M. W. Schmidt, C. D. Sherrill, D. G. Truhlar,
A. Aspuru-Guzik, R. Baer, A. T. Bell, N. A. Besley, Jeng-Da Chai,
A. E. DePrince, III, R. A. DiStasio Jr., A. Dreuw, B. D. Dunietz,
T. R. Furlani, Chao-Ping Hsu, Yousung Jung, Jing Kong, D. S. Lambrecht,
WanZhen Liang, C. Ochsenfeld, V. A. Rassolov, L. V. Slipchenko,
J. E. Subotnik, T. Van Voorhis, J. M. Herbert, A. I. Krylov,
P. M. W. Gill, M. Head-Gordon
Contributors to earlier versions of Q-Chem not listed above:
R. D. Adamson, B. Austin, J. Baker, G. J. O. Beran, K. Brandhorst,
S. T. Brown, E. F. C. Byrd, A. K. Chakraborty, C.-L. Cheng,
Siu Hung Chien, D. M. Chipman, D. L. Crittenden, H. Dachsel,
R. J. Doerksen, A. D. Dutoi, L. Fusti-Molnar, W. A. Goddard III,
A. Golubeva-Zadorozhnaya, S. R. Gwaltney, G. Hawkins, A. Heyden,
S. Hirata, G. Kedziora, F. J. Keil, C. Kelley, Jihan Kim, R. A. King,
R. Z. Khaliullin, P. P. Korambath, W. Kurlancheek, A. M. Lee, M. S. Lee,
S. V. Levchenko, Ching Yeh Lin, D. Liotard, R. C. Lochan, I. Lotan,
P. E. Maslen, N. Nair, D. P. O'Neill, D. Neuhauser, E. Neuscamman,
C. M. Oana, R. Olson, B. Peters, R. Peverati, P. A. Pieniazek,
Y. M. Rhee, J. Ritchie, M. A. Rohrdanz, E. Rosta, N. J. Russ,
H. F. Schaefer III, N. E. Schultz, N. Shenvi, A. C. Simmonett, A. Sodt,
D. Stuck, K. S. Thanthiriwatte, V. Vanovschi, Tao Wang, A. Warshel,
C. F. Williams, Q. Wu, X. Xu, W. Zhang
Please cite Q-Chem as follows:
Y. Shao et al., Mol. Phys. 113, 184-215 (2015)
DOI: 10.1080/00268976.2014.952696
Q-Chem 5.2.1 for Intel X86 EM64T Linux
Parts of Q-Chem use Armadillo 8.300.2 (Tropical Shenanigans).
http://arma.sourceforge.net/
Q-Chem begins on Tue Mar 23 09:57:23 2021
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem39909//
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-ADC2
$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 = ADC(2)
BASIS = aug-cc-pVTZ
MEM_TOTAL = 4000
MEM_STATIC = 100
SF_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 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 4000 MB is distributed as follows:
MEM_STATIC is set to 100 MB
QALLOC/CCMAN JOB total memory use is 3900 MB
Warning: actual memory use might exceed 4000 MB
Total QAlloc Memory Limit 4000 MB
Mega-Array Size 98 MB
MEM_STATIC part 100 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-11 yielded 4260 shell pairs
There are 38516 function pairs ( 51904 Cartesian)
Smallest overlap matrix eigenvalue = 3.12E-06
Q-Chem warning in module stvman/mkSTV.C, line 318:
Overlap eigenvalue is smaller than square root of threshold
Use THRESH >= 12 to get rid of this warning
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
An unrestricted Hartree-Fock SCF calculation will be
performed using Pulay DIIS extrapolation
SCF converges when DIIS error is below 1.0E-08
---------------------------------------
Cycle Energy DIIS Error
---------------------------------------
1 -155.1839420078 2.57E-02
2 -153.6595138417 1.65E-03
3 -153.7023451289 4.17E-04
4 -153.7060328069 1.37E-04
5 -153.7063133700 1.81E-05
6 -153.7063541118 4.09E-06
7 -153.7063657432 1.53E-06
8 -153.7063705185 5.63E-07
9 -153.7063714258 1.00E-07
10 -153.7063714565 2.15E-08
11 -153.7063714673 8.02E-09 Convergence criterion met
---------------------------------------
<S^2> = 2.0188
SCF time: CPU 101.11 s wall 101.75 s
SCF energy in the final basis set = -153.70637147
Total energy in the final basis set = -153.70637147
================================================================================
| |
| A D C M A N |
| |
------------------------------------------------------------------------------
| |
| Components: |
| |
| - libvmm - 1.3-trunk |
| Authors: |
| Evgeny Epifanovsky, Ilya Kaliman |
| |
| - libtensor - 2.5-trunk |
| Authors: |
| Evgeny Epifanovsky, Michael Wormit, Dmitry Zuev, Sam Manzer, |
| Ilya Kaliman |
| |
| - libwfa - 1.1-beta |
| Authors: |
| Felix Plasser, Stefanie Baeppler, Benjamin Thomitzni, Michael Wormit |
| |
| - libadc - 1.1-trunk |
| Authors: |
| Michael Wormit, Adrian L. Dempwolff, Philipp H. P. Harbach, |
| Caroline Krauter, Dirk Rehn, Matthias Schneider, Jan Wenzel |
| |
| - adcman - 2.6-trunk |
| Authors: |
| Michael Wormit, Adrian L. Dempwolff, Philipp H. P. Harbach, |
| Caroline Krauter, Daniel Lefrancois, Jan-Michael Mewes, Dirk Rehn, |
| Matthias Schneider, Jan Wenzel, Andreas Dreuw |
| |
| Authors of earlier versions of ADCMAN: |
| Andreas Dreuw, Jan Hendrik Starcke, Dirk Rehn, Michael Wormit |
| |
================================================================================
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 B2u 9 B3u 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 1.054
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 B3u
1.810 1.842 1.848 1.848 1.857 1.896 1.947 1.976
25 B2u 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 B2u 28 B3u 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 B2u
0.423 0.444 0.457 0.482 0.482 0.485 0.495 0.495
10 B3u 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 B2u 16 B3u 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 B3u 22 B2u 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 B2u 32 B3u 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 B2u
6.923 7.160 7.721 14.921 15.783 17.208 17.208
45 B3u 32 B1g 58 Ag 59 Ag 60 Ag 46 B3u 46 B2u
--------------------------------------------------------------------------------
HF Summary
--------------------------------------------------------------------------------
Energy: -153.7063714673 a.u.
Dip. moment [a.u.]: [ -0.000000, 0.000000, -0.000000]
Total dipole [Debye]: 0.000000
<r^2> [a.u.]: [ 91.790013, 91.790013, 20.622508]
Total <r^2> [a.u.]: 204.202534
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
MP(2) Summary
--------------------------------------------------------------------------------
MP energy contribution: -0.6879172519 a.u.
Total energy: -154.3942887193 a.u.
Dip. moment [a.u.]: [ -0.000000, 0.000000, 0.000000]
Total dipole [Debye]: 0.000000
<r^2> [a.u.]: [ 91.778018, 91.778018, 20.347761]
Total <r^2> [a.u.]: 203.903796
--------------------------------------------------------------------------------
Starting Davidson for excited states of irrep Ag ...
--------------------------------------------------------------------------------
It NVec Conv Avg. Norm Max. Norm Conv. states Remark
--------------------------------------------------------------------------------
2 0 3.451e-01 4.925e-01 0.1896 n n Guess.
1 4 0 2.302e-01 3.259e-01 0.0443 n n
2 6 0 5.283e-02 8.149e-02 0.0038 n n
3 8 0 2.154e-02 3.549e-02 -0.0007 n n
4 10 0 3.147e-03 5.414e-03 -0.0012 n n

3
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#SBATCH --nodes=1
#SBATCH -n 8
#SBATCH -p q-chem
#SBATCH --mem=20000
#g09 cbutadiene_opt.com
qchem AVQZ/CBD_sf_adc2_avqz.inp AVQZ/CBD_sf_adc2_avqz.log
qchem AVTZ/CBD_sf_adc2_avtz.inp AVTZ/CBD_sf_adc2_avtz.log

49
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You are running Q-Chem version: 5.2.1
QCSCRATCH /mnt/beegfs/tmpdir should NOT be the same!
unset QCLOCALSCR ...
#
# job setting
#
local host: compute-3-0.local
current dir: /mnt/beegfs/emonino/CBD/D4h/spin-flip/SF-ADC/sf-adc2
input file: 6-31+G_d/CBD_sf_adc2_6_31G_d.inp
output file: 6-31+G_d/CBD_sf_adc2_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: qchem39526
QCSCRATCH: /mnt/beegfs/tmpdir
QCLOCALSCR:
QCTMPDIR: /mnt/beegfs/tmpdir
QCFILEPREF: /mnt/beegfs/tmpdir/qchem39526
QCSAVEDIR:
workdirs: /mnt/beegfs/tmpdir/qchem39526
workdir0: /mnt/beegfs/tmpdir/qchem39526
partmpdirs =
#
# parallel setting
#
invalid QCMPI (seq) option
QCRSH: ssh
QCMPI: seq
QCMPIRUN:
QCMACHINEFILE: /mnt/beegfs/tmpdir/qchem39526/hostfile
#
# env setting
#
exported envs: QC QCAUX QCSCRATCH QCRUNNAME QCFILEPREF QCPROG QCPROG_S GUIFILE
remove work dirs /mnt/beegfs/tmpdir/qchem39526.0 -- /mnt/beegfs/tmpdir/qchem39526.-1
rm -rf /mnt/beegfs/tmpdir/qchem39526

49
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@ -0,0 +1,49 @@
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/D4h/spin-flip/SF-ADC/sf-adc2
input file: AVDZ/CBD_sf_adc2_avdz.inp
output file: AVDZ/CBD_sf_adc2_avdz.log
nprocs : 0
nthreads : 1
#
# qchem installation setting
#
QC: /share/apps/common/q-chem/5.2.1
QCAUX: /share/apps/common/q-chem/5.2.1/qcaux
QCPROG: /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s
QCPROG_S: /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s
PARALLEL: -DSERIAL
QCMPI: seq
#
# qchem directory setting
#
qcrun: qchem39711
QCSCRATCH: /mnt/beegfs/tmpdir
QCLOCALSCR:
QCTMPDIR: /mnt/beegfs/tmpdir
QCFILEPREF: /mnt/beegfs/tmpdir/qchem39711
QCSAVEDIR:
workdirs: /mnt/beegfs/tmpdir/qchem39711
workdir0: /mnt/beegfs/tmpdir/qchem39711
partmpdirs =
#
# parallel setting
#
invalid QCMPI (seq) option
QCRSH: ssh
QCMPI: seq
QCMPIRUN:
QCMACHINEFILE: /mnt/beegfs/tmpdir/qchem39711/hostfile
#
# env setting
#
exported envs: QC QCAUX QCSCRATCH QCRUNNAME QCFILEPREF QCPROG QCPROG_S GUIFILE
remove work dirs /mnt/beegfs/tmpdir/qchem39711.0 -- /mnt/beegfs/tmpdir/qchem39711.-1
rm -rf /mnt/beegfs/tmpdir/qchem39711

47
D4h/spin-flip/SF-ADC/sf-adc2/slurm-1157755.out Normal file
View File

@ -0,0 +1,47 @@
You are running Q-Chem version: 5.2.1
QCSCRATCH /mnt/beegfs/tmpdir should NOT be the same!
unset QCLOCALSCR ...
#
# job setting
#
local host: compute-3-0.local
current dir: /mnt/beegfs/emonino/CBD/D4h/spin-flip/SF-ADC/sf-adc2
input file: AVTZ/CBD_sf_adc2_avtz.inp
output file: AVTZ/CBD_sf_adc2_avtz.log
nprocs : 0
nthreads : 1
#
# qchem installation setting
#
QC: /share/apps/common/q-chem/5.2.1
QCAUX: /share/apps/common/q-chem/5.2.1/qcaux
QCPROG: /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s
QCPROG_S: /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s
PARALLEL: -DSERIAL
QCMPI: seq
#
# qchem directory setting
#
qcrun: qchem39909
QCSCRATCH: /mnt/beegfs/tmpdir
QCLOCALSCR:
QCTMPDIR: /mnt/beegfs/tmpdir
QCFILEPREF: /mnt/beegfs/tmpdir/qchem39909
QCSAVEDIR:
workdirs: /mnt/beegfs/tmpdir/qchem39909
workdir0: /mnt/beegfs/tmpdir/qchem39909
partmpdirs =
#
# parallel setting
#
invalid QCMPI (seq) option
QCRSH: ssh
QCMPI: seq
QCMPIRUN:
QCMACHINEFILE: /mnt/beegfs/tmpdir/qchem39909/hostfile
#
# env setting
#
exported envs: QC QCAUX QCSCRATCH QCRUNNAME QCFILEPREF QCPROG QCPROG_S GUIFILE

582
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Running Job 1 of 1 6-31+G_d/CBD_sf_adc3_6_31G_d.inp
qchem 6-31+G_d/CBD_sf_adc3_6_31G_d.inp_40781.0 /mnt/beegfs/tmpdir/qchem40781/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s 6-31+G_d/CBD_sf_adc3_6_31G_d.inp_40781.0 /mnt/beegfs/tmpdir/qchem40781/
Welcome to Q-Chem
A Quantum Leap Into The Future Of Chemistry
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C. F. Williams, Q. Wu, X. Xu, W. Zhang
Please cite Q-Chem as follows:
Y. Shao et al., Mol. Phys. 113, 184-215 (2015)
DOI: 10.1080/00268976.2014.952696
Q-Chem 5.2.1 for Intel X86 EM64T Linux
Parts of Q-Chem use Armadillo 8.300.2 (Tropical Shenanigans).
http://arma.sourceforge.net/
Q-Chem begins on Tue Mar 23 10:11:25 2021
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem40781//
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-ADC3
$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 = ADC(3)
BASIS = 6-31+G*
MEM_TOTAL = 4000
MEM_STATIC = 100
SF_STATES = [2,2,0,0,0,0,0,0]
PURECART = 1111
SPIN_FLIP = TRUE
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 4000 MB is distributed as follows:
MEM_STATIC is set to 100 MB
QALLOC/CCMAN JOB total memory use is 3900 MB
Warning: actual memory use might exceed 4000 MB
Total QAlloc Memory Limit 4000 MB
Mega-Array Size 98 MB
MEM_STATIC part 100 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-11 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
An unrestricted Hartree-Fock SCF calculation will be
performed using Pulay DIIS extrapolation
SCF converges when DIIS error is below 1.0E-08
---------------------------------------
Cycle Energy DIIS Error
---------------------------------------
1 -155.1157473766 8.52E-02
2 -153.6116685753 5.44E-03
3 -153.6529060414 1.33E-03
4 -153.6562260256 1.39E-04
5 -153.6563367282 5.26E-05
6 -153.6563620453 1.17E-05
7 -153.6563726330 5.00E-06
8 -153.6563770172 1.51E-06
9 -153.6563776268 2.80E-07
10 -153.6563776600 5.33E-08
11 -153.6563776625 1.46E-08
12 -153.6563776628 1.22E-09 Convergence criterion met
---------------------------------------
<S^2> = 2.0156
SCF time: CPU 0.76 s wall 0.91 s
SCF energy in the final basis set = -153.65637766
Total energy in the final basis set = -153.65637766
================================================================================
| |
| A D C M A N |
| |
------------------------------------------------------------------------------
| |
| Components: |
| |
| - libvmm - 1.3-trunk |
| Authors: |
| Evgeny Epifanovsky, Ilya Kaliman |
| |
| - libtensor - 2.5-trunk |
| Authors: |
| Evgeny Epifanovsky, Michael Wormit, Dmitry Zuev, Sam Manzer, |
| Ilya Kaliman |
| |
| - libwfa - 1.1-beta |
| Authors: |
| Felix Plasser, Stefanie Baeppler, Benjamin Thomitzni, Michael Wormit |
| |
| - libadc - 1.1-trunk |
| Authors: |
| Michael Wormit, Adrian L. Dempwolff, Philipp H. P. Harbach, |
| Caroline Krauter, Dirk Rehn, Matthias Schneider, Jan Wenzel |
| |
| - adcman - 2.6-trunk |
| Authors: |
| Michael Wormit, Adrian L. Dempwolff, Philipp H. P. Harbach, |
| Caroline Krauter, Daniel Lefrancois, Jan-Michael Mewes, Dirk Rehn, |
| Matthias Schneider, Jan Wenzel, Andreas Dreuw |
| |
| Authors of earlier versions of ADCMAN: |
| Andreas Dreuw, Jan Hendrik Starcke, Dirk Rehn, Michael Wormit |
| |
================================================================================
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
--------------------------------------------------------------------------------
HF Summary
--------------------------------------------------------------------------------
Energy: -153.6563776628 a.u.
Dip. moment [a.u.]: [ 0.000000, 0.000000, 0.000000]
Total dipole [Debye]: 0.000000
<r^2> [a.u.]: [ 91.873110, 91.873110, 20.839241]
Total <r^2> [a.u.]: 204.585462
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
MP(2) Summary
--------------------------------------------------------------------------------
MP energy contribution: -0.4896864056 a.u.
Total energy: -154.1460640684 a.u.
Dip. moment [a.u.]: [ -0.000000, 0.000000, 0.000000]
Total dipole [Debye]: 0.000000
<r^2> [a.u.]: [ 91.814877, 91.814877, 20.604072]
Total <r^2> [a.u.]: 204.233826
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
MP(3) Summary
--------------------------------------------------------------------------------
MP energy contribution: -0.0265577028 a.u.
Total energy: -154.1726217712 a.u.
--------------------------------------------------------------------------------
Starting Davidson for excited states of irrep Ag ...
--------------------------------------------------------------------------------
It NVec Conv Avg. Norm Max. Norm Conv. states Remark
--------------------------------------------------------------------------------
2 0 2.849e-01 4.051e-01 0.1383 n n Guess.
1 4 0 1.421e-01 2.038e-01 0.0143 n n
2 6 0 4.440e-02 6.311e-02 -0.0077 n n
3 8 0 1.527e-02 2.287e-02 -0.0102 n n
4 10 0 4.150e-03 6.038e-03 -0.0105 n n
5 4 0 1.508e-03 2.329e-03 -0.0105 n n Subspace collapsed.
6 6 0 5.285e-04 7.794e-04 -0.0105 n n
7 8 0 1.852e-04 2.768e-04 -0.0105 n n
8 10 0 5.326e-05 7.791e-05 -0.0105 n n
9 4 0 2.205e-05 3.196e-05 -0.0105 n n Subspace collapsed.
10 6 0 9.941e-06 1.468e-05 -0.0105 n n
11 8 0 3.191e-06 4.856e-06 -0.0105 n n
12 10 0 1.107e-06 1.586e-06 -0.0105 n n
13 4 2 4.296e-07 7.093e-07 -0.0105 y y Converged.
--------------------------------------------------------------------------------
Davidson Summary:
------------------------------------------------------------
State 0: excitation energy = -0.0105 a.u. (converged)
State 1: excitation energy = -0.0060 a.u. (converged)
------------------------------------------------------------
Starting Davidson for excited states of irrep B1g ...
--------------------------------------------------------------------------------
It NVec Conv Avg. Norm Max. Norm Conv. states Remark
--------------------------------------------------------------------------------
2 0 2.987e-01 4.288e-01 0.1906 n n Guess.
1 4 0 1.085e-01 1.583e-01 0.0750 n n
2 6 0 4.327e-02 6.933e-02 0.0552 n n
3 8 0 1.774e-02 2.838e-02 0.0507 n n
4 10 0 5.986e-03 1.071e-02 0.0502 n n
5 4 0 2.334e-03 4.335e-03 0.0501 n n Subspace collapsed.
6 6 0 1.241e-03 2.387e-03 0.0501 n n
7 8 0 3.852e-04 7.301e-04 0.0501 n n
8 10 0 1.599e-04 3.102e-04 0.0501 n n
9 4 0 4.710e-05 9.014e-05 0.0501 n n Subspace collapsed.
10 6 0 2.599e-05 5.023e-05 0.0501 n n
11 8 0 8.180e-06 1.571e-05 0.0501 n n
12 10 0 4.140e-06 8.110e-06 0.0501 n n
13 4 1 1.500e-06 2.950e-06 0.0501 n y Subspace collapsed.
14 6 1 8.378e-07 1.662e-06 0.0501 n y
15 8 2 2.158e-07 4.268e-07 0.0501 y y Converged.
--------------------------------------------------------------------------------
Davidson Summary:
------------------------------------------------------------
State 0: excitation energy = 0.0501 a.u. (converged)
State 1: excitation energy = 0.0658 a.u. (converged)
------------------------------------------------------------
--------------------------------------------------------------------------------
Excited State Summary
--------------------------------------------------------------------------------
Performing a spin-flip ADC calculation
--------------------------------------------------------------------------------
Excited state 1 (Ag) [converged]
----------------------------------------------------------------------------
Term symbol: 1 (-) B1g R^2 = 7.09255e-07
Total energy: -154.1831506056 a.u.
Excitation energy: -0.286504 eV
Osc. strength: -0.000000
Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000]
<i|r^2|0> [a.u.]: [ 0.000000, 0.000000, 0.000000]
V1^2 = 0.9533, V2^2 = 0.0467
Important amplitudes:
occ i occ j vir a vir b v
-------------------------------------------------------------
1 (B2g) A 1 (B2g) B 0.5947
1 (B3g) A 1 (B3g) B 0.5947
-------------------------------------------------------------
----------------------------------------------------------------------------
Excited state 2 (Ag) [converged]
----------------------------------------------------------------------------
Term symbol: 2 (-) B1g R^2 = 4.85102e-07
Total energy: -154.1786232016 a.u.
Excitation energy: -0.163307 eV
Osc. strength: -0.000000
Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000]
<i|r^2|0> [a.u.]: [ 0.000000, 0.000000, 0.000000]
V1^2 = 0.9283, V2^2 = 0.0717
Important amplitudes:
occ i occ j vir a vir b v
-------------------------------------------------------------
1 (B3g) A 1 (B3g) B -0.5968
1 (B2g) A 1 (B2g) B 0.5968
-------------------------------------------------------------
----------------------------------------------------------------------------
Excited state 3 (B1g) [converged]
----------------------------------------------------------------------------
Term symbol: 2 (-) Ag R^2 = 4.26848e-07
Total energy: -154.1225240365 a.u.
Excitation energy: 1.363229 eV
Osc. strength: 0.000000
Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000]
<i|r^2|0> [a.u.]: [ 0.000000, 0.000000, 0.000000]
V1^2 = 0.8655, V2^2 = 0.1345
Important amplitudes:
occ i occ j vir a vir b v
-------------------------------------------------------------
1 (B2g) A 1 (B3g) B 0.5966
1 (B3g) A 1 (B2g) B 0.5966
-------------------------------------------------------------
----------------------------------------------------------------------------
Excited state 4 (B1g) [converged]
----------------------------------------------------------------------------
Term symbol: 3 (-) Ag R^2 = 6.38626e-08
Total energy: -154.1067807849 a.u.
Excitation energy: 1.791624 eV
Osc. strength: 0.000000
Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000]
<i|r^2|0> [a.u.]: [ 0.000000, 0.000000, 0.000000]
V1^2 = 0.9315, V2^2 = 0.0685
Important amplitudes:
occ i occ j vir a vir b v
-------------------------------------------------------------
1 (B3g) A 1 (B2g) B -0.6241
1 (B2g) A 1 (B3g) B 0.6241
-------------------------------------------------------------
----------------------------------------------------------------------------
--------------------------------------------------------------------------------
Time of ADC calculation: CPU 100.02 s wall 102.30 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\HF\6-31+G*\44(3)\emonino\TueMar2310:13:102021TueMar2310:13:102021\0\\#,HF,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: 104.79s(wall), 101.84s(cpu)
Tue Mar 23 10:13:10 2021
*************************************************************
* *
* Thank you very much for using Q-Chem. Have a nice day. *
* *
*************************************************************

624
D4h/spin-flip/SF-ADC/sf-adc3/AVDZ/CBD_sf_adc3_avdz.log Normal file
View File

@ -0,0 +1,624 @@
Running Job 1 of 1 AVDZ/CBD_sf_adc3_avdz.inp
qchem AVDZ/CBD_sf_adc3_avdz.inp_40967.0 /mnt/beegfs/tmpdir/qchem40967/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s AVDZ/CBD_sf_adc3_avdz.inp_40967.0 /mnt/beegfs/tmpdir/qchem40967/
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,
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Ka Un Lao, A. Laurent, K. V. Lawler, Joonho Lee, D. Lefrancois,
S. Lehtola, D. S. Levine, Yi-Pei Li, You-Sheng Lin, Fenglai Liu,
E. Livshits, A. Luenser, P. Manohar, E. Mansoor, S. F. Manzer,
Shan-Ping Mao, Yuezhi Mao, N. Mardirossian, A. V. Marenich,
T. Markovich, L. A. Martinez-Martinez, S. A. Maurer, N. J. Mayhall,
S. C. McKenzie, J.-M. Mewes, P. Morgante, A. F. Morrison,
J. W. Mullinax, K. Nanda, T. S. Nguyen-Beck, R. Olivares-Amaya,
J. A. Parkhill, Zheng Pei, T. M. Perrine, F. Plasser, P. Pokhilko,
S. Prager, A. Prociuk, E. Ramos, D. R. Rehn, F. Rob, M. Scheurer,
M. Schneider, N. Sergueev, S. M. Sharada, S. Sharma, D. W. Small,
T. Stauch, T. Stein, Yu-Chuan Su, A. J. W. Thom, A. Tkatchenko,
T. Tsuchimochi, N. M. Tubman, L. Vogt, M. L. Vidal, O. Vydrov,
M. A. Watson, J. Wenzel, M. de Wergifosse, T. A. Wesolowski, A. White,
J. Witte, A. Yamada, Jun Yang, K. Yao, S. Yeganeh, S. R. Yost,
Zhi-Qiang You, A. Zech, Igor Ying Zhang, Xing Zhang, Yan Zhao,
Ying Zhu, B. R. Brooks, G. K. L. Chan, C. J. Cramer, M. S. Gordon,
W. J. Hehre, A. Klamt, M. W. Schmidt, C. D. Sherrill, D. G. Truhlar,
A. Aspuru-Guzik, R. Baer, A. T. Bell, N. A. Besley, Jeng-Da Chai,
A. E. DePrince, III, R. A. DiStasio Jr., A. Dreuw, B. D. Dunietz,
T. R. Furlani, Chao-Ping Hsu, Yousung Jung, Jing Kong, D. S. Lambrecht,
WanZhen Liang, C. Ochsenfeld, V. A. Rassolov, L. V. Slipchenko,
J. E. Subotnik, T. Van Voorhis, J. M. Herbert, A. I. Krylov,
P. M. W. Gill, M. Head-Gordon
Contributors to earlier versions of Q-Chem not listed above:
R. D. Adamson, B. Austin, J. Baker, G. J. O. Beran, K. Brandhorst,
S. T. Brown, E. F. C. Byrd, A. K. Chakraborty, C.-L. Cheng,
Siu Hung Chien, D. M. Chipman, D. L. Crittenden, H. Dachsel,
R. J. Doerksen, A. D. Dutoi, L. Fusti-Molnar, W. A. Goddard III,
A. Golubeva-Zadorozhnaya, S. R. Gwaltney, G. Hawkins, A. Heyden,
S. Hirata, G. Kedziora, F. J. Keil, C. Kelley, Jihan Kim, R. A. King,
R. Z. Khaliullin, P. P. Korambath, W. Kurlancheek, A. M. Lee, M. S. Lee,
S. V. Levchenko, Ching Yeh Lin, D. Liotard, R. C. Lochan, I. Lotan,
P. E. Maslen, N. Nair, D. P. O'Neill, D. Neuhauser, E. Neuscamman,
C. M. Oana, R. Olson, B. Peters, R. Peverati, P. A. Pieniazek,
Y. M. Rhee, J. Ritchie, M. A. Rohrdanz, E. Rosta, N. J. Russ,
H. F. Schaefer III, N. E. Schultz, N. Shenvi, A. C. Simmonett, A. Sodt,
D. Stuck, K. S. Thanthiriwatte, V. Vanovschi, Tao Wang, A. Warshel,
C. F. Williams, Q. Wu, X. Xu, W. Zhang
Please cite Q-Chem as follows:
Y. Shao et al., Mol. Phys. 113, 184-215 (2015)
DOI: 10.1080/00268976.2014.952696
Q-Chem 5.2.1 for Intel X86 EM64T Linux
Parts of Q-Chem use Armadillo 8.300.2 (Tropical Shenanigans).
http://arma.sourceforge.net/
Q-Chem begins on Tue Mar 23 10:11:53 2021
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem40967//
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-ADC3
$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 = ADC(3)
BASIS = aug-cc-pVDZ
MEM_TOTAL = 4000
MEM_STATIC = 100
SF_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 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-pVDZ
There are 56 shells and 128 basis functions
Total memory of 4000 MB is distributed as follows:
MEM_STATIC is set to 100 MB
QALLOC/CCMAN JOB total memory use is 3900 MB
Warning: actual memory use might exceed 4000 MB
Total QAlloc Memory Limit 4000 MB
Mega-Array Size 98 MB
MEM_STATIC part 100 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-11 yielded 1596 shell pairs
There are 8396 function pairs ( 9496 Cartesian)
Smallest overlap matrix eigenvalue = 1.01E-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
An unrestricted Hartree-Fock SCF calculation will be
performed using Pulay DIIS extrapolation
SCF converges when DIIS error is below 1.0E-08
---------------------------------------
Cycle Energy DIIS Error
---------------------------------------
1 -155.1837102405 5.53E-02
2 -153.6253389517 3.45E-03
3 -153.6672805451 8.52E-04
4 -153.6707343673 2.40E-04
5 -153.6709465520 3.62E-05
6 -153.6709841573 7.42E-06
7 -153.6709950263 2.83E-06
8 -153.6709996081 1.02E-06
9 -153.6710003757 1.72E-07
10 -153.6710004031 2.93E-08
11 -153.6710004057 8.68E-09 Convergence criterion met
---------------------------------------
<S^2> = 2.0173
SCF time: CPU 6.40 s wall 6.61 s
SCF energy in the final basis set = -153.67100041
Total energy in the final basis set = -153.67100041
================================================================================
| |
| A D C M A N |
| |
------------------------------------------------------------------------------
| |
| Components: |
| |
| - libvmm - 1.3-trunk |
| Authors: |
| Evgeny Epifanovsky, Ilya Kaliman |
| |
| - libtensor - 2.5-trunk |
| Authors: |
| Evgeny Epifanovsky, Michael Wormit, Dmitry Zuev, Sam Manzer, |
| Ilya Kaliman |
| |
| - libwfa - 1.1-beta |
| Authors: |
| Felix Plasser, Stefanie Baeppler, Benjamin Thomitzni, Michael Wormit |
| |
| - libadc - 1.1-trunk |
| Authors: |
| Michael Wormit, Adrian L. Dempwolff, Philipp H. P. Harbach, |
| Caroline Krauter, Dirk Rehn, Matthias Schneider, Jan Wenzel |
| |
| - adcman - 2.6-trunk |
| Authors: |
| Michael Wormit, Adrian L. Dempwolff, Philipp H. P. Harbach, |
| Caroline Krauter, Daniel Lefrancois, Jan-Michael Mewes, Dirk Rehn, |
| Matthias Schneider, Jan Wenzel, Andreas Dreuw |
| |
| Authors of earlier versions of ADCMAN: |
| Andreas Dreuw, Jan Hendrik Starcke, Dirk Rehn, Michael Wormit |
| |
================================================================================
Alpha MOs, Unrestricted
-- Occupied --
-11.255 -11.255 -11.255 -11.254 -1.195 -0.899 -0.899 -0.718
1 Ag 1 B3u 1 B2u 2 Ag 3 Ag 2 B3u 2 B2u 4 Ag
-0.708 -0.565 -0.554 -0.518 -0.518 -0.289 -0.289
5 Ag 1 B1u 1 B1g 3 B3u 3 B2u 1 B2g 1 B3g
-- Virtual --
0.038 0.043 0.043 0.058 0.116 0.124 0.132 0.132
6 Ag 4 B3u 4 B2u 7 Ag 2 B1u 2 B1g 5 B3u 5 B2u
0.134 0.142 0.144 0.144 0.160 0.168 0.168 0.176
3 B1u 8 Ag 2 B2g 2 B3g 9 Ag 6 B3u 6 B2u 10 Ag
0.192 0.214 0.255 0.255 0.319 0.332 0.332 0.333
3 B1g 4 B1u 7 B3u 7 B2u 11 Ag 8 B3u 8 B2u 12 Ag
0.370 0.385 0.420 0.420 0.423 0.433 0.453 0.453
13 Ag 5 B1u 9 B3u 9 B2u 4 B1g 5 B1g 3 B2g 3 B3g
0.468 0.473 0.518 0.528 0.556 0.556 0.583 0.583
14 Ag 1 Au 6 B1u 15 Ag 10 B2u 10 B3u 11 B3u 11 B2u
0.623 0.623 0.638 0.642 0.661 0.661 0.663 0.690
4 B3g 4 B2g 16 Ag 6 B1g 12 B3u 12 B2u 17 Ag 7 B1u
0.704 0.724 0.768 0.768 0.828 0.841 0.846 0.848
18 Ag 7 B1g 13 B3u 13 B2u 8 B1u 2 Au 19 Ag 5 B2g
0.848 0.886 1.033 1.033 1.034 1.052 1.052 1.104
5 B3g 9 B1u 14 B2u 14 B3u 8 B1g 6 B2g 6 B3g 15 B3u
1.104 1.108 1.193 1.290 1.303 1.352 1.379 1.416
15 B2u 20 Ag 21 Ag 22 Ag 23 Ag 9 B1g 10 B1u 3 Au
1.466 1.507 1.507 1.571 1.631 1.631 1.640 1.719
11 B1u 16 B3u 16 B2u 24 Ag 17 B3u 17 B2u 10 B1g 25 Ag
1.722 1.725 1.725 1.730 1.851 1.851 1.875 1.875
11 B1g 7 B2g 7 B3g 26 Ag 18 B3u 18 B2u 8 B2g 8 B3g
1.921 2.029 2.046 2.046 2.134 2.225 2.259 2.282
12 B1u 13 B1u 19 B2u 19 B3u 12 B1g 27 Ag 4 Au 20 B3u
2.282 2.297 2.323 2.323 2.386 2.636 2.712 2.749
20 B2u 28 Ag 9 B2g 9 B3g 13 B1g 29 Ag 14 B1u 21 B2u
2.749 2.775 2.823 2.823 3.031 3.452 3.669 3.669
21 B3u 30 Ag 22 B3u 22 B2u 14 B1g 31 Ag 23 B3u 23 B2u
4.440
32 Ag
Beta MOs, Unrestricted
-- Occupied --
-11.244 -11.243 -11.243 -11.243 -1.148 -0.845 -0.845 -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 --
0.038 0.044 0.044 0.058 0.075 0.075 0.124 0.125
6 Ag 4 B3u 4 B2u 7 Ag 1 B2g 1 B3g 2 B1u 2 B1g
0.134 0.134 0.145 0.159 0.162 0.169 0.169 0.180
5 B3u 5 B2u 8 Ag 3 B1u 9 Ag 6 B3u 6 B2u 10 Ag
0.180 0.180 0.192 0.261 0.261 0.325 0.333 0.336
2 B2g 2 B3g 3 B1g 7 B3u 7 B2u 11 Ag 4 B1u 12 Ag
0.346 0.346 0.383 0.397 0.424 0.424 0.424 0.436
8 B3u 8 B2u 13 Ag 5 B1u 9 B3u 9 B2u 4 B1g 5 B1g
0.465 0.465 0.481 0.509 0.533 0.553 0.566 0.566
3 B2g 3 B3g 14 Ag 1 Au 15 Ag 6 B1u 10 B2u 10 B3u
0.598 0.598 0.640 0.650 0.651 0.651 0.675 0.675
11 B3u 11 B2u 16 Ag 6 B1g 4 B3g 4 B2g 12 B3u 12 B2u
0.694 0.707 0.709 0.727 0.775 0.775 0.848 0.854
17 Ag 7 B1u 18 Ag 7 B1g 13 B3u 13 B2u 2 Au 19 Ag
0.875 0.875 0.882 0.927 1.039 1.039 1.039 1.094
5 B2g 5 B3g 8 B1u 9 B1u 14 B2u 14 B3u 8 B1g 6 B2g
1.094 1.111 1.111 1.131 1.205 1.294 1.308 1.368
6 B3g 15 B3u 15 B2u 20 Ag 21 Ag 22 Ag 23 Ag 9 B1g
1.404 1.467 1.493 1.512 1.512 1.584 1.643 1.647
10 B1u 3 Au 11 B1u 16 B3u 16 B2u 24 Ag 10 B1g 17 B3u
1.647 1.731 1.731 1.740 1.755 1.755 1.876 1.876
17 B2u 25 Ag 11 B1g 26 Ag 7 B2g 7 B3g 18 B3u 18 B2u
1.907 1.907 1.942 2.041 2.051 2.051 2.134 2.252
8 B2g 8 B3g 12 B1u 13 B1u 19 B2u 19 B3u 12 B1g 27 Ag
2.287 2.287 2.296 2.317 2.343 2.343 2.391 2.639
20 B3u 20 B2u 4 Au 28 Ag 9 B2g 9 B3g 13 B1g 29 Ag
2.734 2.754 2.754 2.777 2.836 2.836 3.036 3.463
14 B1u 21 B2u 21 B3u 30 Ag 22 B3u 22 B2u 14 B1g 31 Ag
3.681 3.681 4.449
23 B3u 23 B2u 32 Ag
--------------------------------------------------------------------------------
HF Summary
--------------------------------------------------------------------------------
Energy: -153.6710004057 a.u.
Dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000]
Total dipole [Debye]: 0.000000
<r^2> [a.u.]: [ 91.813159, 91.813159, 20.760391]
Total <r^2> [a.u.]: 204.386708
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
MP(2) Summary
--------------------------------------------------------------------------------
MP energy contribution: -0.5271660235 a.u.
Total energy: -154.1981664291 a.u.
Dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000]
Total dipole [Debye]: 0.000000
<r^2> [a.u.]: [ 92.167399, 92.167399, 20.656354]
Total <r^2> [a.u.]: 204.991151
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
MP(3) Summary
--------------------------------------------------------------------------------
MP energy contribution: -0.0290162150 a.u.
Total energy: -154.2271826441 a.u.
--------------------------------------------------------------------------------
Starting Davidson for excited states of irrep Ag ...
--------------------------------------------------------------------------------
It NVec Conv Avg. Norm Max. Norm Conv. states Remark
--------------------------------------------------------------------------------
2 0 2.886e-01 4.099e-01 0.1523 n n Guess.
1 4 0 1.524e-01 2.177e-01 0.0211 n n
2 6 0 4.827e-02 6.943e-02 -0.0053 n n
3 8 0 1.740e-02 2.550e-02 -0.0086 n n
4 10 0 4.852e-03 6.895e-03 -0.0089 n n
5 4 0 1.742e-03 2.626e-03 -0.0090 n n Subspace collapsed.
6 6 0 6.439e-04 9.234e-04 -0.0090 n n
7 8 0 2.416e-04 3.633e-04 -0.0090 n n
8 10 0 7.484e-05 1.113e-04 -0.0090 n n
9 4 0 3.045e-05 4.482e-05 -0.0090 n n Subspace collapsed.
10 6 0 1.355e-05 1.925e-05 -0.0090 n n
11 8 0 4.632e-06 6.599e-06 -0.0090 n n
12 10 0 1.848e-06 2.670e-06 -0.0090 n n
13 4 1 7.075e-07 1.121e-06 -0.0090 n y Subspace collapsed.
14 6 2 3.326e-07 5.358e-07 -0.0090 y y Converged.
--------------------------------------------------------------------------------
Davidson Summary:
------------------------------------------------------------
State 0: excitation energy = -0.0090 a.u. (converged)
State 1: excitation energy = -0.0057 a.u. (converged)
------------------------------------------------------------
Starting Davidson for excited states of irrep B1g ...
--------------------------------------------------------------------------------
It NVec Conv Avg. Norm Max. Norm Conv. states Remark
--------------------------------------------------------------------------------
2 0 3.013e-01 4.317e-01 0.2012 n n Guess.
1 4 0 1.226e-01 1.765e-01 0.0770 n n
2 6 0 4.594e-02 7.277e-02 0.0551 n n
3 8 0 1.972e-02 3.200e-02 0.0496 n n
4 10 0 6.500e-03 1.169e-02 0.0489 n n
5 4 0 2.641e-03 4.929e-03 0.0488 n n Subspace collapsed.
6 6 0 1.288e-03 2.465e-03 0.0488 n n
7 8 0 4.633e-04 8.833e-04 0.0488 n n
8 10 0 1.649e-04 3.171e-04 0.0488 n n
9 4 0 5.491e-05 1.041e-04 0.0488 n n Subspace collapsed.
10 6 0 2.831e-05 5.366e-05 0.0488 n n
11 8 0 9.164e-06 1.710e-05 0.0488 n n
12 10 0 4.157e-06 8.033e-06 0.0488 n n
13 4 1 1.503e-06 2.908e-06 0.0488 n y Subspace collapsed.
14 6 1 8.681e-07 1.707e-06 0.0488 n y
15 8 2 2.291e-07 4.482e-07 0.0488 y y Converged.
--------------------------------------------------------------------------------
Davidson Summary:
------------------------------------------------------------
State 0: excitation energy = 0.0488 a.u. (converged)
State 1: excitation energy = 0.0600 a.u. (converged)
------------------------------------------------------------
--------------------------------------------------------------------------------
Excited State Summary
--------------------------------------------------------------------------------
Performing a spin-flip ADC calculation
--------------------------------------------------------------------------------
Excited state 1 (Ag) [converged]
----------------------------------------------------------------------------
Term symbol: 1 (-) B1g R^2 = 5.35758e-07
Total energy: -154.2361527267 a.u.
Excitation energy: -0.244088 eV
Osc. strength: -0.000000
Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000]
<i|r^2|0> [a.u.]: [ 0.000000, 0.000000, 0.000000]
V1^2 = 0.9488, V2^2 = 0.0512
Important amplitudes:
occ i occ j vir a vir b v
-------------------------------------------------------------
1 (B2g) A 1 (B2g) B 0.5824
1 (B3g) A 1 (B3g) B -0.5824
-------------------------------------------------------------
----------------------------------------------------------------------------
Excited state 2 (Ag) [converged]
----------------------------------------------------------------------------
Term symbol: 2 (-) B1g R^2 = 3.94128e-07
Total energy: -154.2329190013 a.u.
Excitation energy: -0.156094 eV
Osc. strength: -0.000000
Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000]
<i|r^2|0> [a.u.]: [ 0.000000, 0.000000, 0.000000]
V1^2 = 0.9268, V2^2 = 0.0732
Important amplitudes:
occ i occ j vir a vir b v
-------------------------------------------------------------
1 (B3g) A 1 (B3g) B -0.5849
1 (B2g) A 1 (B2g) B -0.5849
-------------------------------------------------------------
----------------------------------------------------------------------------
Excited state 3 (B1g) [converged]
----------------------------------------------------------------------------
Term symbol: 2 (-) Ag R^2 = 4.48227e-07
Total energy: -154.1784311134 a.u.
Excitation energy: 1.326597 eV
Osc. strength: 0.000000
Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000]
<i|r^2|0> [a.u.]: [ 0.000000, 0.000000, 0.000000]
V1^2 = 0.8656, V2^2 = 0.1344
Important amplitudes:
occ i occ j vir a vir b v
-------------------------------------------------------------
1 (B2g) A 1 (B3g) B 0.5848
1 (B3g) A 1 (B2g) B -0.5848
-------------------------------------------------------------
----------------------------------------------------------------------------
Excited state 4 (B1g) [converged]
----------------------------------------------------------------------------
Term symbol: 3 (-) Ag R^2 = 9.54474e-08
Total energy: -154.1671523645 a.u.
Excitation energy: 1.633507 eV
Osc. strength: 0.000000
Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000]
<i|r^2|0> [a.u.]: [ 0.000000, 0.000000, 0.000000]
V1^2 = 0.9259, V2^2 = 0.0741
Important amplitudes:
occ i occ j vir a vir b v
-------------------------------------------------------------
1 (B3g) A 1 (B2g) B -0.6085
1 (B2g) A 1 (B3g) B -0.6085
-------------------------------------------------------------
----------------------------------------------------------------------------
--------------------------------------------------------------------------------
Time of ADC calculation: CPU 313.45 s wall 3462.71 s
================================================================================
--------------------------------------------------------------
Orbital Energies (a.u.) and Symmetries
--------------------------------------------------------------
Alpha MOs, Unrestricted
-- Occupied --
-11.255 -11.255 -11.255 -11.254 -1.195 -0.899 -0.899 -0.718
1 Ag 1 B3u 1 B2u 2 Ag 3 Ag 2 B3u 2 B2u 4 Ag
-0.708 -0.565 -0.554 -0.518 -0.518 -0.289 -0.289
5 Ag 1 B1u 1 B1g 3 B3u 3 B2u 1 B2g 1 B3g
-- Virtual --
0.038 0.043 0.043 0.058 0.116 0.124 0.132 0.132
6 Ag 4 B3u 4 B2u 7 Ag 2 B1u 2 B1g 5 B3u 5 B2u
0.134 0.142 0.144 0.144 0.160 0.168 0.168 0.176
3 B1u 8 Ag 2 B2g 2 B3g 9 Ag 6 B3u 6 B2u 10 Ag
0.192 0.214 0.255 0.255 0.319 0.332 0.332 0.333
3 B1g 4 B1u 7 B3u 7 B2u 11 Ag 8 B3u 8 B2u 12 Ag
0.370 0.385 0.420 0.420 0.423 0.433 0.453 0.453
13 Ag 5 B1u 9 B3u 9 B2u 4 B1g 5 B1g 3 B2g 3 B3g
0.468 0.473 0.518 0.528 0.556 0.556 0.583 0.583
14 Ag 1 Au 6 B1u 15 Ag 10 B2u 10 B3u 11 B3u 11 B2u
0.623 0.623 0.638 0.642 0.661 0.661 0.663 0.690
4 B3g 4 B2g 16 Ag 6 B1g 12 B3u 12 B2u 17 Ag 7 B1u
0.704 0.724 0.768 0.768 0.828 0.841 0.846 0.848
18 Ag 7 B1g 13 B3u 13 B2u 8 B1u 2 Au 19 Ag 5 B2g
0.848 0.886 1.033 1.033 1.034 1.052 1.052 1.104
5 B3g 9 B1u 14 B2u 14 B3u 8 B1g 6 B2g 6 B3g 15 B3u
1.104 1.108 1.193 1.290 1.303 1.352 1.379 1.416
15 B2u 20 Ag 21 Ag 22 Ag 23 Ag 9 B1g 10 B1u 3 Au
1.466 1.507 1.507 1.571 1.631 1.631 1.640 1.719
11 B1u 16 B3u 16 B2u 24 Ag 17 B3u 17 B2u 10 B1g 25 Ag
1.722 1.725 1.725 1.730 1.851 1.851 1.875 1.875
11 B1g 7 B2g 7 B3g 26 Ag 18 B3u 18 B2u 8 B2g 8 B3g
1.921 2.029 2.046 2.046 2.134 2.225 2.259 2.282
12 B1u 13 B1u 19 B2u 19 B3u 12 B1g 27 Ag 4 Au 20 B3u
2.282 2.297 2.323 2.323 2.386 2.636 2.712 2.749
20 B2u 28 Ag 9 B2g 9 B3g 13 B1g 29 Ag 14 B1u 21 B2u
2.749 2.775 2.823 2.823 3.031 3.452 3.669 3.669
21 B3u 30 Ag 22 B3u 22 B2u 14 B1g 31 Ag 23 B3u 23 B2u
4.440
32 Ag
Beta MOs, Unrestricted
-- Occupied --
-11.244 -11.243 -11.243 -11.243 -1.148 -0.845 -0.845 -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 --
0.038 0.044 0.044 0.058 0.075 0.075 0.124 0.125
6 Ag 4 B3u 4 B2u 7 Ag 1 B2g 1 B3g 2 B1u 2 B1g
0.134 0.134 0.145 0.159 0.162 0.169 0.169 0.180
5 B3u 5 B2u 8 Ag 3 B1u 9 Ag 6 B3u 6 B2u 10 Ag
0.180 0.180 0.192 0.261 0.261 0.325 0.333 0.336
2 B2g 2 B3g 3 B1g 7 B3u 7 B2u 11 Ag 4 B1u 12 Ag
0.346 0.346 0.383 0.397 0.424 0.424 0.424 0.436
8 B3u 8 B2u 13 Ag 5 B1u 9 B3u 9 B2u 4 B1g 5 B1g
0.465 0.465 0.481 0.509 0.533 0.553 0.566 0.566
3 B2g 3 B3g 14 Ag 1 Au 15 Ag 6 B1u 10 B2u 10 B3u
0.598 0.598 0.640 0.650 0.651 0.651 0.675 0.675
11 B3u 11 B2u 16 Ag 6 B1g 4 B3g 4 B2g 12 B3u 12 B2u
0.694 0.707 0.709 0.727 0.775 0.775 0.848 0.854
17 Ag 7 B1u 18 Ag 7 B1g 13 B3u 13 B2u 2 Au 19 Ag
0.875 0.875 0.882 0.927 1.039 1.039 1.039 1.094
5 B2g 5 B3g 8 B1u 9 B1u 14 B2u 14 B3u 8 B1g 6 B2g
1.094 1.111 1.111 1.131 1.205 1.294 1.308 1.368
6 B3g 15 B3u 15 B2u 20 Ag 21 Ag 22 Ag 23 Ag 9 B1g
1.404 1.467 1.493 1.512 1.512 1.584 1.643 1.647
10 B1u 3 Au 11 B1u 16 B3u 16 B2u 24 Ag 10 B1g 17 B3u
1.647 1.731 1.731 1.740 1.755 1.755 1.876 1.876
17 B2u 25 Ag 11 B1g 26 Ag 7 B2g 7 B3g 18 B3u 18 B2u
1.907 1.907 1.942 2.041 2.051 2.051 2.134 2.252
8 B2g 8 B3g 12 B1u 13 B1u 19 B2u 19 B3u 12 B1g 27 Ag
2.287 2.287 2.296 2.317 2.343 2.343 2.391 2.639
20 B3u 20 B2u 4 Au 28 Ag 9 B2g 9 B3g 13 B1g 29 Ag
2.734 2.754 2.754 2.777 2.836 2.836 3.036 3.463
14 B1u 21 B2u 21 B3u 30 Ag 22 B3u 22 B2u 14 B1g 31 Ag
3.681 3.681 4.449
23 B3u 23 B2u 32 Ag
--------------------------------------------------------------
Ground-State Mulliken Net Atomic Charges
Atom Charge (a.u.) Spin (a.u.)
--------------------------------------------------------
1 C 0.206716 0.581044
2 C 0.206716 0.581044
3 C 0.206716 0.581044
4 C 0.206716 0.581044
5 H -0.206716 -0.081044
6 H -0.206716 -0.081044
7 H -0.206716 -0.081044
8 H -0.206716 -0.081044
--------------------------------------------------------
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 -21.7353 XY 0.0000 YY -21.7353
XZ -0.0000 YZ -0.0000 ZZ -27.9234
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 -108.7160 XXXY 0.0000 XXYY -45.7452
XYYY -0.0000 YYYY -108.7160 XXXZ 0.0000
XXYZ 0.0000 XYYZ -0.0000 YYYZ -0.0000
XXZZ -30.9926 XYZZ 0.0000 YYZZ -30.9926
XZZZ -0.0000 YZZZ -0.0000 ZZZZ -36.6565
-----------------------------------------------------------------
Archival summary:
1\1\compute-3-0.local\SP\HF\BasisUnspecified\44(3)\emonino\TueMar2311:09:442021TueMar2311:09:442021\0\\#,HF,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=-153.671\\@
Total job time: 3470.81s(wall), 320.93s(cpu)
Tue Mar 23 11:09:44 2021
*************************************************************
* *
* Thank you very much for using Q-Chem. Have a nice day. *
* *
*************************************************************

5
D4h/spin-flip/SF-ADC/sf-adc3/q_chem
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@ -1,11 +1,12 @@
#!/bin/bash
#SBATCH --job-name=SF-ADC3
#SBATCH --nodes=1
#SBATCH -n 4
#SBATCH -n 8
#SBATCH -p q-chem
#SBATCH --mem=20000
#g09 cbutadiene_opt.com
qchem AVQZ/CBD_sf_adc3_avqz.inp AVQZ/CBD_sf_adc3_avqz.log
qchem AVDZ/CBD_sf_adc3_avdz.inp AVDZ/CBD_sf_adc3_avdz.log

49
D4h/spin-flip/SF-ADC/sf-adc3/slurm-1157759.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/D4h/spin-flip/SF-ADC/sf-adc3
input file: 6-31+G_d/CBD_sf_adc3_6_31G_d.inp
output file: 6-31+G_d/CBD_sf_adc3_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: qchem40781
QCSCRATCH: /mnt/beegfs/tmpdir
QCLOCALSCR:
QCTMPDIR: /mnt/beegfs/tmpdir
QCFILEPREF: /mnt/beegfs/tmpdir/qchem40781
QCSAVEDIR:
workdirs: /mnt/beegfs/tmpdir/qchem40781
workdir0: /mnt/beegfs/tmpdir/qchem40781
partmpdirs =
#
# parallel setting
#
invalid QCMPI (seq) option
QCRSH: ssh
QCMPI: seq
QCMPIRUN:
QCMACHINEFILE: /mnt/beegfs/tmpdir/qchem40781/hostfile
#
# env setting
#
exported envs: QC QCAUX QCSCRATCH QCRUNNAME QCFILEPREF QCPROG QCPROG_S GUIFILE
remove work dirs /mnt/beegfs/tmpdir/qchem40781.0 -- /mnt/beegfs/tmpdir/qchem40781.-1
rm -rf /mnt/beegfs/tmpdir/qchem40781

49
D4h/spin-flip/SF-ADC/sf-adc3/slurm-1157760.out Normal file
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@ -0,0 +1,49 @@
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/D4h/spin-flip/SF-ADC/sf-adc3
input file: AVDZ/CBD_sf_adc3_avdz.inp
output file: AVDZ/CBD_sf_adc3_avdz.log
nprocs : 0
nthreads : 1
#
# qchem installation setting
#
QC: /share/apps/common/q-chem/5.2.1
QCAUX: /share/apps/common/q-chem/5.2.1/qcaux
QCPROG: /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s
QCPROG_S: /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s
PARALLEL: -DSERIAL
QCMPI: seq
#
# qchem directory setting
#
qcrun: qchem40967
QCSCRATCH: /mnt/beegfs/tmpdir
QCLOCALSCR:
QCTMPDIR: /mnt/beegfs/tmpdir
QCFILEPREF: /mnt/beegfs/tmpdir/qchem40967
QCSAVEDIR:
workdirs: /mnt/beegfs/tmpdir/qchem40967
workdir0: /mnt/beegfs/tmpdir/qchem40967
partmpdirs =
#
# parallel setting
#
invalid QCMPI (seq) option
QCRSH: ssh
QCMPI: seq
QCMPIRUN:
QCMACHINEFILE: /mnt/beegfs/tmpdir/qchem40967/hostfile
#
# env setting
#
exported envs: QC QCAUX QCSCRATCH QCRUNNAME QCFILEPREF QCPROG QCPROG_S GUIFILE
remove work dirs /mnt/beegfs/tmpdir/qchem40967.0 -- /mnt/beegfs/tmpdir/qchem40967.-1
rm -rf /mnt/beegfs/tmpdir/qchem40967

31
D4h/spin-flip/SF-TDDFT/LC-wPBE08/6-31+G_d/CBD_sf_td_LC-wPBE08_6_31G_d.inp Normal file
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$comment
SF-LC-wPBE08
$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 = LC-wPBE08
BASIS = 6-31+G*
PURECART = 1111
SCF_CONVERGENCE = 9
THRESH = 12
MAX_SCF_CYCLES = 100
MAX_CIS_CYCLES = 100
SPIN_FLIP = TRUE
UNRESTRICTED = TRUE
CIS_N_ROOTS = 8
CIS_SINGLETS = TRUE
CIS_TRIPLETS = TRUE
RPA = FALSE
$end

396
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Running Job 1 of 1 CBD_sf_td_LC-wPBE08_6_31G_d.inp
qchem CBD_sf_td_LC-wPBE08_6_31G_d.inp_37798.0 /mnt/beegfs/tmpdir/qchem37798/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s CBD_sf_td_LC-wPBE08_6_31G_d.inp_37798.0 /mnt/beegfs/tmpdir/qchem37798/
Welcome to Q-Chem
A Quantum Leap Into The Future Of Chemistry
Q-Chem 5.2, Q-Chem, Inc., Pleasanton, CA (2019)
Yihan Shao, Zhengting Gan, E. Epifanovsky, A. T. B. Gilbert, M. Wormit,
J. Kussmann, A. W. Lange, A. Behn, Jia Deng, Xintian Feng, D. Ghosh,
M. Goldey, P. R. Horn, L. D. Jacobson, I. Kaliman, T. Kus, A. Landau,
Jie Liu, E. I. Proynov, R. M. Richard, R. P. Steele, E. J. Sundstrom,
H. L. Woodcock III, P. M. Zimmerman, D. Zuev, B. Albrecht, E. Alguire,
S. A. Baeppler, D. Barton, Z. Benda, Y. A. Bernard, E. J. Berquist,
K. B. Bravaya, H. Burton, D. Casanova, Chun-Min Chang, Yunqing Chen,
A. Chien, K. D. Closser, M. P. Coons, S. Coriani, S. Dasgupta,
A. L. Dempwolff, M. Diedenhofen, Hainam Do, R. G. Edgar, Po-Tung Fang,
S. Faraji, S. Fatehi, Qingguo Feng, K. D. Fenk, J. Fosso-Tande,
J. Gayvert, Qinghui Ge, A. Ghysels, G. Gidofalvi, J. Gomes,
J. Gonthier, A. Gunina, D. Hait, M. W. D. Hanson-Heine,
P. H. P. Harbach, A. W. Hauser, M. F. Herbst, J. E. Herr,
E. G. Hohenstein, Z. C. Holden, Kerwin Hui, B. C. Huynh, T.-C. Jagau,
Hyunjun Ji, B. Kaduk, K. Khistyaev, Jaehoon Kim, P. Klunzinger, K. Koh,
D. Kosenkov, L. Koulias, T. Kowalczyk, C. M. Krauter, A. Kunitsa,
Ka Un Lao, A. Laurent, K. V. Lawler, Joonho Lee, D. Lefrancois,
S. Lehtola, D. S. Levine, Yi-Pei Li, You-Sheng Lin, Fenglai Liu,
E. Livshits, A. Luenser, P. Manohar, E. Mansoor, S. F. Manzer,
Shan-Ping Mao, Yuezhi Mao, N. Mardirossian, A. V. Marenich,
T. Markovich, L. A. Martinez-Martinez, S. A. Maurer, N. J. Mayhall,
S. C. McKenzie, J.-M. Mewes, P. Morgante, A. F. Morrison,
J. W. Mullinax, K. Nanda, T. S. Nguyen-Beck, R. Olivares-Amaya,
J. A. Parkhill, Zheng Pei, T. M. Perrine, F. Plasser, P. Pokhilko,
S. Prager, A. Prociuk, E. Ramos, D. R. Rehn, F. Rob, M. Scheurer,
M. Schneider, N. Sergueev, S. M. Sharada, S. Sharma, D. W. Small,
T. Stauch, T. Stein, Yu-Chuan Su, A. J. W. Thom, A. Tkatchenko,
T. Tsuchimochi, N. M. Tubman, L. Vogt, M. L. Vidal, O. Vydrov,
M. A. Watson, J. Wenzel, M. de Wergifosse, T. A. Wesolowski, A. White,
J. Witte, A. Yamada, Jun Yang, K. Yao, S. Yeganeh, S. R. Yost,
Zhi-Qiang You, A. Zech, Igor Ying Zhang, Xing Zhang, Yan Zhao,
Ying Zhu, B. R. Brooks, G. K. L. Chan, C. J. Cramer, M. S. Gordon,
W. J. Hehre, A. Klamt, M. W. Schmidt, C. D. Sherrill, D. G. Truhlar,
A. Aspuru-Guzik, R. Baer, A. T. Bell, N. A. Besley, Jeng-Da Chai,
A. E. DePrince, III, R. A. DiStasio Jr., A. Dreuw, B. D. Dunietz,
T. R. Furlani, Chao-Ping Hsu, Yousung Jung, Jing Kong, D. S. Lambrecht,
WanZhen Liang, C. Ochsenfeld, V. A. Rassolov, L. V. Slipchenko,
J. E. Subotnik, T. Van Voorhis, J. M. Herbert, A. I. Krylov,
P. M. W. Gill, M. Head-Gordon
Contributors to earlier versions of Q-Chem not listed above:
R. D. Adamson, B. Austin, J. Baker, G. J. O. Beran, K. Brandhorst,
S. T. Brown, E. F. C. Byrd, A. K. Chakraborty, C.-L. Cheng,
Siu Hung Chien, D. M. Chipman, D. L. Crittenden, H. Dachsel,
R. J. Doerksen, A. D. Dutoi, L. Fusti-Molnar, W. A. Goddard III,
A. Golubeva-Zadorozhnaya, S. R. Gwaltney, G. Hawkins, A. Heyden,
S. Hirata, G. Kedziora, F. J. Keil, C. Kelley, Jihan Kim, R. A. King,
R. Z. Khaliullin, P. P. Korambath, W. Kurlancheek, A. M. Lee, M. S. Lee,
S. V. Levchenko, Ching Yeh Lin, D. Liotard, R. C. Lochan, I. Lotan,
P. E. Maslen, N. Nair, D. P. O'Neill, D. Neuhauser, E. Neuscamman,
C. M. Oana, R. Olson, B. Peters, R. Peverati, P. A. Pieniazek,
Y. M. Rhee, J. Ritchie, M. A. Rohrdanz, E. Rosta, N. J. Russ,
H. F. Schaefer III, N. E. Schultz, N. Shenvi, A. C. Simmonett, A. Sodt,
D. Stuck, K. S. Thanthiriwatte, V. Vanovschi, Tao Wang, A. Warshel,
C. F. Williams, Q. Wu, X. Xu, W. Zhang
Please cite Q-Chem as follows:
Y. Shao et al., Mol. Phys. 113, 184-215 (2015)
DOI: 10.1080/00268976.2014.952696
Q-Chem 5.2.1 for Intel X86 EM64T Linux
Parts of Q-Chem use Armadillo 8.300.2 (Tropical Shenanigans).
http://arma.sourceforge.net/
Q-Chem begins on Tue Mar 23 07:09:23 2021
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem37798//
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-LC-wPBE08
$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 = LC-wPBE08
BASIS = 6-31+G*
PURECART = 1111
SCF_CONVERGENCE = 9
THRESH = 12
MAX_SCF_CYCLES = 100
MAX_CIS_CYCLES = 100
SPIN_FLIP = TRUE
UNRESTRICTED = TRUE
CIS_N_ROOTS = 8
CIS_SINGLETS = TRUE
CIS_TRIPLETS = 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 D4h NOp = 16
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 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-12 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
-----------------------------------------------------------------------
Exchange: wPBE + LR-HF Correlation: PBE
Using SG-1 standard quadrature grid
A unrestricted SCF calculation will be
performed using DIIS
SCF converges when DIIS error is below 1.0e-09
---------------------------------------
Cycle Energy DIIS error
---------------------------------------
1 -155.7734180305 3.96e-02
2 -154.5264524906 2.13e-03
3 -154.5447899852 7.88e-04
4 -154.5469248681 2.85e-04
5 -154.5472477398 3.17e-05
6 -154.5472571839 1.02e-05
7 -154.5472583380 2.71e-06
8 -154.5472584241 4.57e-07
9 -154.5472584285 6.57e-08
10 -154.5472584279 8.03e-09
11 -154.5472584276 1.26e-09
12 -154.5472584272 1.35e-10 Convergence criterion met
---------------------------------------
SCF time: CPU 4.82s wall 5.00s
<S^2> = 2.005414052
SCF energy in the final basis set = -154.5472584272
Total energy in the final basis set = -154.5472584272
Spin-flip DFT calculation will be performed
CIS energy converged when residual is below 10e- 6
---------------------------------------------------
Iter Rts Conv Rts Left Ttl Dev Max Dev
---------------------------------------------------
1 0 8 0.009080 0.001648
2 0 8 0.002245 0.000386
3 0 8 0.000543 0.000157
4 0 8 0.000149 0.000039
5 4 4 0.000059 0.000021
6 4 4 0.000099 0.000051
7 4 4 0.000068 0.000033
8 4 4 0.000024 0.000011
9 5 3 0.000009 0.000004
10 8 0 0.000003 0.000001 Roots Converged
---------------------------------------------------
---------------------------------------------------
SF-DFT Excitation Energies
(The first "excited" state might be the ground state)
---------------------------------------------------
Excited state 1: excitation energy (eV) = 1.1509
Total energy for state 1: -154.50496397 au
<S**2> : 0.0300
S( 1) --> S( 1) amplitude = -0.6875 alpha
S( 2) --> S( 2) amplitude = 0.6875 alpha
Excited state 2: excitation energy (eV) = 1.2290
Total energy for state 2: -154.50209268 au
<S**2> : 2.0066
S( 1) --> S( 1) amplitude = 0.6920 alpha
S( 2) --> S( 2) amplitude = 0.6920 alpha
Excited state 3: excitation energy (eV) = 1.7439
Total energy for state 3: -154.48317038 au
<S**2> : 0.0103
S( 1) --> S( 2) amplitude = 0.6935 alpha
S( 2) --> S( 1) amplitude = 0.6935 alpha
Excited state 4: excitation energy (eV) = 1.8138
Total energy for state 4: -154.48060122 au
<S**2> : 0.0095
S( 1) --> S( 2) amplitude = -0.6934 alpha
S( 2) --> S( 1) amplitude = 0.6934 alpha
Excited state 5: excitation energy (eV) = 6.1197
Total energy for state 5: -154.32236455 au
<S**2> : 1.0202
S( 1) --> V( 1) amplitude = 0.6815 alpha
S( 2) --> V( 2) amplitude = 0.6815 alpha
Excited state 6: excitation energy (eV) = 6.2497
Total energy for state 6: -154.31758762 au
<S**2> : 1.0122
S( 1) --> V( 1) amplitude = 0.6850 alpha
S( 2) --> V( 2) amplitude = -0.6850 alpha
Excited state 7: excitation energy (eV) = 6.3054
Total energy for state 7: -154.31553954 au
<S**2> : 1.0128
S( 1) --> V( 2) amplitude = 0.6707 alpha
S( 2) --> V( 1) amplitude = 0.6707 alpha
Excited state 8: excitation energy (eV) = 6.4408
Total energy for state 8: -154.31056463 au
<S**2> : 1.0069
S( 1) --> V( 2) amplitude = -0.6766 alpha
S( 2) --> V( 1) amplitude = 0.6766 alpha
---------------------------------------------------
SETman timing summary (seconds)
CPU time 3.13s
System time 0.00s
Wall time 3.52s
--------------------------------------------------------------
Orbital Energies (a.u.) and Symmetries
--------------------------------------------------------------
Alpha MOs, Unrestricted
-- Occupied --
-10.163 -10.163 -10.163 -10.163 -1.067 -0.815 -0.815 -0.672
1 A1g 1 Eu 1 Eu 1 B1g 2 A1g 2 Eu 2 Eu 3 A1g
-0.667 -0.547 -0.531 -0.493 -0.493 -0.302 -0.302
2 B1g 1 A2u 1 B2g 3 Eu 3 Eu 1 Eg 1 Eg
-- Virtual --
0.081 0.081 0.083 0.099 0.117 0.123 0.137 0.157
4 Eu 4 Eu 4 A1g 3 B1g 1 B2u 2 A2u 2 B2g 2 Eg
0.157 0.160 0.166 0.166 0.218 0.218 0.242 0.242
2 Eg 5 A1g 5 Eu 5 Eu 1 A2g 2 B2u 6 Eu 6 Eu
0.278 0.303 0.325 0.325 0.361 0.404 0.404 0.444
4 B1g 6 A1g 7 Eu 7 Eu 5 B1g 8 Eu 8 Eu 2 A2g
0.708 0.715 0.796 0.804 0.812 0.812 0.838 0.838
3 B2g 6 B1g 3 A2u 7 A1g 3 Eg 3 Eg 9 Eu 9 Eu
0.865 0.928 0.963 1.015 1.015 1.033 1.137 1.163
3 B2u 8 A1g 3 A2g 10 Eu 10 Eu 7 B1g 9 A1g 11 Eu
1.163 1.346 1.363 1.363 1.405 1.428 1.640 1.640
11 Eu 8 B1g 12 Eu 12 Eu 4 A2u 1 B1u 4 Eg 4 Eg
1.740 1.771 1.985 2.096 2.106 2.106 2.292 2.292
10 A1g 9 B1g 4 B2g 11 A1g 13 Eu 13 Eu 5 Eg 5 Eg
2.423 2.530 2.541 2.541 2.775 2.775 2.791 3.056
1 A1u 4 B2u 14 Eu 14 Eu 15 Eu 15 Eu 10 B1g 4 A2g
3.177
11 B1g
Beta MOs, Unrestricted
-- Occupied --
-10.156 -10.156 -10.156 -10.156 -1.042 -0.784 -0.784 -0.662
1 A1g 1 Eu 1 Eu 1 B1g 2 A1g 2 Eu 2 Eu 3 A1g
-0.651 -0.519 -0.485 -0.485 -0.429
2 B1g 1 B2g 3 Eu 3 Eu 1 A2u
-- Virtual --
0.024 0.024 0.082 0.082 0.085 0.101 0.129 0.138
1 Eg 1 Eg 4 Eu 4 Eu 4 A1g 3 B1g 2 A2u 2 B2g
0.164 0.167 0.167 0.168 0.175 0.175 0.218 0.249
1 B2u 5 Eu 5 Eu 5 A1g 2 Eg 2 Eg 1 A2g 6 Eu
0.249 0.282 0.290 0.307 0.346 0.346 0.374 0.409
6 Eu 4 B1g 2 B2u 6 A1g 7 Eu 7 Eu 5 B1g 8 Eu
0.409 0.455 0.716 0.741 0.810 0.832 0.849 0.849
8 Eu 2 A2g 3 B2g 6 B1g 7 A1g 3 A2u 9 Eu 9 Eu
0.854 0.854 0.903 0.942 0.970 1.027 1.027 1.043
3 Eg 3 Eg 3 B2u 8 A1g 3 A2g 10 Eu 10 Eu 7 B1g
1.146 1.181 1.181 1.356 1.377 1.377 1.447 1.478
9 A1g 11 Eu 11 Eu 8 B1g 12 Eu 12 Eu 4 A2u 1 B1u
1.682 1.682 1.747 1.793 1.993 2.135 2.135 2.143
4 Eg 4 Eg 10 A1g 9 B1g 4 B2g 13 Eu 13 Eu 11 A1g
2.333 2.333 2.466 2.554 2.554 2.569 2.797 2.797
5 Eg 5 Eg 1 A1u 14 Eu 14 Eu 4 B2u 15 Eu 15 Eu
2.831 3.065 3.187
10 B1g 4 A2g 11 B1g
--------------------------------------------------------------
Ground-State Mulliken Net Atomic Charges
Atom Charge (a.u.) Spin (a.u.)
--------------------------------------------------------
1 C -0.221978 0.532992
2 C -0.221978 0.532992
3 C -0.221978 0.532992
4 C -0.221978 0.532992
5 H 0.221978 -0.032992
6 H 0.221978 -0.032992
7 H 0.221978 -0.032992
8 H 0.221978 -0.032992
--------------------------------------------------------
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 -21.3460 XY -0.0000 YY -21.3460
XZ 0.0000 YZ 0.0000 ZZ -27.1257
Octopole Moments (Debye-Ang^2)
XXX 0.0000 XXY -0.0000 XYY 0.0000
YYY -0.0000 XXZ 0.0000 XYZ 0.0000
YYZ -0.0000 XZZ -0.0000 YZZ -0.0000
ZZZ 0.0000
Hexadecapole Moments (Debye-Ang^3)
XXXX -107.4022 XXXY -0.0000 XXYY -45.1635
XYYY -0.0000 YYYY -107.4022 XXXZ 0.0000
XXYZ 0.0000 XYYZ -0.0000 YYYZ 0.0000
XXZZ -30.2813 XYZZ -0.0000 YYZZ -30.2813
XZZZ 0.0000 YZZZ 0.0000 ZZZZ -34.0859
-----------------------------------------------------------------
Archival summary:
1\1\compute-3-0.local\SP\ProcedureUnspecified\6-31+G*\44(3)\emonino\TueMar2307:09:322021TueMar2307:09:322021\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\\\@
Total job time: 8.75s(wall), 8.07s(cpu)
Tue Mar 23 07:09:32 2021
*************************************************************
* *
* Thank you very much for using Q-Chem. Have a nice day. *
* *
*************************************************************

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@ -0,0 +1,7 @@
#!/bin/bash
#SBATCH --job-name=SF-LC-wPBE08
#SBATCH --nodes=1
#SBATCH -n 8
#SBATCH -p q-chem
#SBATCH --mem=20000
qchem CBD_sf_td_LC-wPBE08_6_31G_d.inp CBD_sf_td_LC-wPBE08_6_31G_d.log

49
D4h/spin-flip/SF-TDDFT/LC-wPBE08/6-31+G_d/slurm-1157724.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/D4h/spin-flip/SF-TDDFT/LC-wPBE08/6-31+G_d
input file: CBD_sf_td_LC-wPBE08_6_31G_d.inp
output file: CBD_sf_td_LC-wPBE08_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: qchem37798
QCSCRATCH: /mnt/beegfs/tmpdir
QCLOCALSCR:
QCTMPDIR: /mnt/beegfs/tmpdir
QCFILEPREF: /mnt/beegfs/tmpdir/qchem37798
QCSAVEDIR:
workdirs: /mnt/beegfs/tmpdir/qchem37798
workdir0: /mnt/beegfs/tmpdir/qchem37798
partmpdirs =
#
# parallel setting
#
invalid QCMPI (seq) option
QCRSH: ssh
QCMPI: seq
QCMPIRUN:
QCMACHINEFILE: /mnt/beegfs/tmpdir/qchem37798/hostfile
#
# env setting
#
exported envs: QC QCAUX QCSCRATCH QCRUNNAME QCFILEPREF QCPROG QCPROG_S GUIFILE
remove work dirs /mnt/beegfs/tmpdir/qchem37798.0 -- /mnt/beegfs/tmpdir/qchem37798.-1
rm -rf /mnt/beegfs/tmpdir/qchem37798

30
D4h/spin-flip/SF-TDDFT/LC-wPBE08/AVDZ/CBD_sf_td_LC-wPBE08_avdz.inp Normal file
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$comment
SF-LC-wPBE08
$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 = LC-wPBE08
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 = 8
CIS_SINGLETS = TRUE
CIS_TRIPLETS = TRUE
RPA = FALSE
$end

439
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Running Job 1 of 1 CBD_sf_td_LC-wPBE08_avdz.inp
qchem CBD_sf_td_LC-wPBE08_avdz.inp_38120.0 /mnt/beegfs/tmpdir/qchem38120/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s CBD_sf_td_LC-wPBE08_avdz.inp_38120.0 /mnt/beegfs/tmpdir/qchem38120/
Welcome to Q-Chem
A Quantum Leap Into The Future Of Chemistry
Q-Chem 5.2, Q-Chem, Inc., Pleasanton, CA (2019)
Yihan Shao, Zhengting Gan, E. Epifanovsky, A. T. B. Gilbert, M. Wormit,
J. Kussmann, A. W. Lange, A. Behn, Jia Deng, Xintian Feng, D. Ghosh,
M. Goldey, P. R. Horn, L. D. Jacobson, I. Kaliman, T. Kus, A. Landau,
Jie Liu, E. I. Proynov, R. M. Richard, R. P. Steele, E. J. Sundstrom,
H. L. Woodcock III, P. M. Zimmerman, D. Zuev, B. Albrecht, E. Alguire,
S. A. Baeppler, D. Barton, Z. Benda, Y. A. Bernard, E. J. Berquist,
K. B. Bravaya, H. Burton, D. Casanova, Chun-Min Chang, Yunqing Chen,
A. Chien, K. D. Closser, M. P. Coons, S. Coriani, S. Dasgupta,
A. L. Dempwolff, M. Diedenhofen, Hainam Do, R. G. Edgar, Po-Tung Fang,
S. Faraji, S. Fatehi, Qingguo Feng, K. D. Fenk, J. Fosso-Tande,
J. Gayvert, Qinghui Ge, A. Ghysels, G. Gidofalvi, J. Gomes,
J. Gonthier, A. Gunina, D. Hait, M. W. D. Hanson-Heine,
P. H. P. Harbach, A. W. Hauser, M. F. Herbst, J. E. Herr,
E. G. Hohenstein, Z. C. Holden, Kerwin Hui, B. C. Huynh, T.-C. Jagau,
Hyunjun Ji, B. Kaduk, K. Khistyaev, Jaehoon Kim, P. Klunzinger, K. Koh,
D. Kosenkov, L. Koulias, T. Kowalczyk, C. M. Krauter, A. Kunitsa,
Ka Un Lao, A. Laurent, K. V. Lawler, Joonho Lee, D. Lefrancois,
S. Lehtola, D. S. Levine, Yi-Pei Li, You-Sheng Lin, Fenglai Liu,
E. Livshits, A. Luenser, P. Manohar, E. Mansoor, S. F. Manzer,
Shan-Ping Mao, Yuezhi Mao, N. Mardirossian, A. V. Marenich,
T. Markovich, L. A. Martinez-Martinez, S. A. Maurer, N. J. Mayhall,
S. C. McKenzie, J.-M. Mewes, P. Morgante, A. F. Morrison,
J. W. Mullinax, K. Nanda, T. S. Nguyen-Beck, R. Olivares-Amaya,
J. A. Parkhill, Zheng Pei, T. M. Perrine, F. Plasser, P. Pokhilko,
S. Prager, A. Prociuk, E. Ramos, D. R. Rehn, F. Rob, M. Scheurer,
M. Schneider, N. Sergueev, S. M. Sharada, S. Sharma, D. W. Small,
T. Stauch, T. Stein, Yu-Chuan Su, A. J. W. Thom, A. Tkatchenko,
T. Tsuchimochi, N. M. Tubman, L. Vogt, M. L. Vidal, O. Vydrov,
M. A. Watson, J. Wenzel, M. de Wergifosse, T. A. Wesolowski, A. White,
J. Witte, A. Yamada, Jun Yang, K. Yao, S. Yeganeh, S. R. Yost,
Zhi-Qiang You, A. Zech, Igor Ying Zhang, Xing Zhang, Yan Zhao,
Ying Zhu, B. R. Brooks, G. K. L. Chan, C. J. Cramer, M. S. Gordon,
W. J. Hehre, A. Klamt, M. W. Schmidt, C. D. Sherrill, D. G. Truhlar,
A. Aspuru-Guzik, R. Baer, A. T. Bell, N. A. Besley, Jeng-Da Chai,
A. E. DePrince, III, R. A. DiStasio Jr., A. Dreuw, B. D. Dunietz,
T. R. Furlani, Chao-Ping Hsu, Yousung Jung, Jing Kong, D. S. Lambrecht,
WanZhen Liang, C. Ochsenfeld, V. A. Rassolov, L. V. Slipchenko,
J. E. Subotnik, T. Van Voorhis, J. M. Herbert, A. I. Krylov,
P. M. W. Gill, M. Head-Gordon
Contributors to earlier versions of Q-Chem not listed above:
R. D. Adamson, B. Austin, J. Baker, G. J. O. Beran, K. Brandhorst,
S. T. Brown, E. F. C. Byrd, A. K. Chakraborty, C.-L. Cheng,
Siu Hung Chien, D. M. Chipman, D. L. Crittenden, H. Dachsel,
R. J. Doerksen, A. D. Dutoi, L. Fusti-Molnar, W. A. Goddard III,
A. Golubeva-Zadorozhnaya, S. R. Gwaltney, G. Hawkins, A. Heyden,
S. Hirata, G. Kedziora, F. J. Keil, C. Kelley, Jihan Kim, R. A. King,
R. Z. Khaliullin, P. P. Korambath, W. Kurlancheek, A. M. Lee, M. S. Lee,
S. V. Levchenko, Ching Yeh Lin, D. Liotard, R. C. Lochan, I. Lotan,
P. E. Maslen, N. Nair, D. P. O'Neill, D. Neuhauser, E. Neuscamman,
C. M. Oana, R. Olson, B. Peters, R. Peverati, P. A. Pieniazek,
Y. M. Rhee, J. Ritchie, M. A. Rohrdanz, E. Rosta, N. J. Russ,
H. F. Schaefer III, N. E. Schultz, N. Shenvi, A. C. Simmonett, A. Sodt,
D. Stuck, K. S. Thanthiriwatte, V. Vanovschi, Tao Wang, A. Warshel,
C. F. Williams, Q. Wu, X. Xu, W. Zhang
Please cite Q-Chem as follows:
Y. Shao et al., Mol. Phys. 113, 184-215 (2015)
DOI: 10.1080/00268976.2014.952696
Q-Chem 5.2.1 for Intel X86 EM64T Linux
Parts of Q-Chem use Armadillo 8.300.2 (Tropical Shenanigans).
http://arma.sourceforge.net/
Q-Chem begins on Tue Mar 23 07:09:25 2021
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem38120//
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-LC-wPBE08
$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 = LC-wPBE08
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 = 8
CIS_SINGLETS = TRUE
CIS_TRIPLETS = 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 D4h NOp = 16
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-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) 1.439248
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-12 yielded 1596 shell pairs
There are 8396 function pairs ( 9496 Cartesian)
Smallest overlap matrix eigenvalue = 1.01E-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
-----------------------------------------------------------------------
Exchange: wPBE + LR-HF Correlation: PBE
Using SG-1 standard quadrature grid
A unrestricted SCF calculation will be
performed using DIIS
SCF converges when DIIS error is below 1.0e-09
---------------------------------------
Cycle Energy DIIS error
---------------------------------------
1 -155.8400824571 2.57e-02
2 -154.5366283583 1.53e-03
3 -154.5577958420 6.96e-04
4 -154.5620248820 1.82e-04
5 -154.5623948219 1.96e-05
6 -154.5624037606 6.78e-06
7 -154.5624050648 1.80e-06
8 -154.5624051642 3.10e-07
9 -154.5624051669 4.76e-08
10 -154.5624051668 7.65e-09
11 -154.5624051686 1.24e-09
12 -154.5624051662 5.08e-10 Convergence criterion met
---------------------------------------
SCF time: CPU 13.16s wall 13.00s
<S^2> = 2.007054466
SCF energy in the final basis set = -154.5624051662
Total energy in the final basis set = -154.5624051662
Spin-flip DFT calculation will be performed
CIS energy converged when residual is below 10e- 6
NRoots was altered as: 8 --> 10
---------------------------------------------------
Iter Rts Conv Rts Left Ttl Dev Max Dev
---------------------------------------------------
1 0 10 0.007855 0.001255
2 0 10 0.002306 0.000331
3 0 10 0.000719 0.000151
4 0 10 0.000266 0.000056
5 4 6 0.000073 0.000017
6 4 6 0.000057 0.000017
7 4 6 0.000042 0.000016
8 4 6 0.000021 0.000009
9 8 2 0.000007 0.000002
10 10 0 0.000004 0.000001 Roots Converged
---------------------------------------------------
---------------------------------------------------
SF-DFT Excitation Energies
(The first "excited" state might be the ground state)
---------------------------------------------------
Excited state 1: excitation energy (eV) = 1.1633
Total energy for state 1: -154.51965574 au
<S**2> : 0.0319
S( 1) --> S( 1) amplitude = -0.6870 alpha
S( 2) --> S( 2) amplitude = 0.6870 alpha
Excited state 2: excitation energy (eV) = 1.2232
Total energy for state 2: -154.51745321 au
<S**2> : 2.0112
S( 1) --> S( 1) amplitude = 0.6913 alpha
S( 2) --> S( 2) amplitude = 0.6913 alpha
Excited state 3: excitation energy (eV) = 1.7264
Total energy for state 3: -154.49896116 au
<S**2> : 0.0143
S( 1) --> S( 2) amplitude = 0.6924 alpha
S( 2) --> S( 1) amplitude = 0.6924 alpha
Excited state 4: excitation energy (eV) = 1.8226
Total energy for state 4: -154.49542404 au
<S**2> : 0.0110
S( 1) --> S( 2) amplitude = -0.6926 alpha
S( 2) --> S( 1) amplitude = 0.6926 alpha
Excited state 5: excitation energy (eV) = 5.5296
Total energy for state 5: -154.35919682 au
<S**2> : 1.0130
S( 2) --> V( 1) amplitude = 0.9361 alpha
S( 2) --> V( 16) amplitude = -0.3131 alpha
Excited state 6: excitation energy (eV) = 5.5296
Total energy for state 6: -154.35919682 au
<S**2> : 1.0130
S( 1) --> V( 1) amplitude = 0.9361 alpha
S( 1) --> V( 16) amplitude = -0.3131 alpha
Excited state 7: excitation energy (eV) = 5.8614
Total energy for state 7: -154.34700423 au
<S**2> : 1.0188
S( 1) --> V( 2) amplitude = 0.6348 alpha
S( 1) --> V( 7) amplitude = 0.2414 alpha
S( 1) --> V( 14) amplitude = 0.1533 alpha
S( 2) --> V( 3) amplitude = 0.6348 alpha
S( 2) --> V( 8) amplitude = -0.2414 alpha
S( 2) --> V( 15) amplitude = 0.1533 alpha
Excited state 8: excitation energy (eV) = 5.9652
Total energy for state 8: -154.34318925 au
<S**2> : 1.0123
S( 1) --> V( 2) amplitude = 0.6460 alpha
S( 1) --> V( 7) amplitude = 0.2122 alpha
S( 1) --> V( 14) amplitude = 0.1628 alpha
S( 2) --> V( 3) amplitude = -0.6460 alpha
S( 2) --> V( 8) amplitude = 0.2122 alpha
S( 2) --> V( 15) amplitude = -0.1628 alpha
Excited state 9: excitation energy (eV) = 6.0316
Total energy for state 9: -154.34074661 au
<S**2> : 1.0125
S( 1) --> V( 3) amplitude = 0.6306 alpha
S( 1) --> V( 8) amplitude = -0.2790 alpha
S( 2) --> V( 2) amplitude = 0.6306 alpha
S( 2) --> V( 7) amplitude = 0.2790 alpha
Excited state 10: excitation energy (eV) = 6.1364
Total energy for state 10: -154.33689482 au
<S**2> : 1.0080
S( 1) --> V( 3) amplitude = -0.6440 alpha
S( 1) --> V( 8) amplitude = 0.2495 alpha
S( 2) --> V( 2) amplitude = 0.6440 alpha
S( 2) --> V( 7) amplitude = 0.2495 alpha
---------------------------------------------------
SETman timing summary (seconds)
CPU time 22.15s
System time 0.00s
Wall time 23.09s
--------------------------------------------------------------
Orbital Energies (a.u.) and Symmetries
--------------------------------------------------------------
Alpha MOs, Unrestricted
-- Occupied --
-10.165 -10.165 -10.165 -10.164 -1.066 -0.815 -0.815 -0.670
1 A1g 1 Eu 1 Eu 1 B1g 2 A1g 2 Eu 2 Eu 3 A1g
-0.666 -0.547 -0.532 -0.492 -0.492 -0.302 -0.302
2 B1g 1 A2u 1 B2g 3 Eu 3 Eu 1 Eg 1 Eg
-- Virtual --
0.036 0.043 0.043 0.057 0.111 0.113 0.122 0.129
4 A1g 4 Eu 4 Eu 3 B1g 2 A2u 1 B2u 2 B2g 5 Eu
0.129 0.134 0.140 0.140 0.155 0.164 0.164 0.171
5 Eu 5 A1g 2 Eg 2 Eg 4 B1g 6 Eu 6 Eu 6 A1g
0.191 0.192 0.250 0.250 0.285 0.296 0.296 0.323
2 B2u 1 A2g 7 Eu 7 Eu 7 A1g 8 Eu 8 Eu 5 B1g
0.347 0.367 0.389 0.389 0.392 0.403 0.437 0.437
6 B1g 3 A2u 9 Eu 9 Eu 2 A2g 3 B2g 3 Eg 3 Eg
0.441 0.445 0.494 0.508 0.517 0.517 0.562 0.562
8 A1g 1 B1u 3 B2u 9 A1g 10 Eu 10 Eu 11 Eu 11 Eu
0.579 0.588 0.588 0.595 0.609 0.626 0.626 0.652
3 A2g 4 Eg 4 Eg 10 A1g 7 B1g 12 Eu 12 Eu 4 A2u
0.689 0.699 0.717 0.717 0.734 0.804 0.804 0.813
8 B1g 4 B2g 13 Eu 13 Eu 5 A2u 5 Eg 5 Eg 9 B1g
0.815 0.833 0.956 0.956 0.967 0.968 0.968 0.983
1 A1u 4 B2u 14 Eu 14 Eu 4 A2g 6 Eg 6 Eg 10 B1g
1.030 1.030 1.095 1.208 1.233 1.255 1.297 1.315
15 Eu 15 Eu 11 A1g 12 A1g 11 B1g 5 B2g 5 B2u 2 B1u
1.361 1.404 1.404 1.454 1.517 1.517 1.517 1.598
6 A2u 16 Eu 16 Eu 13 A1g 6 B2g 17 Eu 17 Eu 14 A1g
1.615 1.615 1.615 1.627 1.724 1.724 1.734 1.734
7 Eg 7 Eg 12 B1g 5 A2g 18 Eu 18 Eu 8 Eg 8 Eg
1.790 1.889 1.908 1.908 2.002 2.066 2.099 2.133
6 B2u 7 A2u 19 Eu 19 Eu 6 A2g 13 B1g 2 A1u 20 Eu
2.133 2.142 2.170 2.170 2.216 2.463 2.543 2.562
20 Eu 15 A1g 9 Eg 9 Eg 7 B2g 14 B1g 7 B2u 21 Eu
2.562 2.578 2.660 2.660 2.840 3.279 3.459 3.459
21 Eu 16 A1g 22 Eu 22 Eu 7 A2g 15 B1g 23 Eu 23 Eu
4.216
16 B1g
Beta MOs, Unrestricted
-- Occupied --
-10.158 -10.158 -10.158 -10.157 -1.042 -0.784 -0.784 -0.661
1 A1g 1 Eu 1 Eu 1 B1g 2 A1g 2 Eu 2 Eu 3 A1g
-0.649 -0.519 -0.483 -0.483 -0.432
2 B1g 1 B2g 3 Eu 3 Eu 1 A2u
-- Virtual --
0.024 0.024 0.037 0.043 0.043 0.058 0.116 0.122
1 Eg 1 Eg 4 A1g 4 Eu 4 Eu 3 B1g 2 A2u 2 B2g
0.131 0.131 0.137 0.153 0.154 0.154 0.157 0.165
5 Eu 5 Eu 5 A1g 1 B2u 2 Eg 2 Eg 4 B1g 6 Eu
0.165 0.174 0.192 0.256 0.256 0.260 0.290 0.309
6 Eu 6 A1g 1 A2g 7 Eu 7 Eu 2 B2u 7 A1g 8 Eu
0.309 0.328 0.356 0.377 0.393 0.393 0.397 0.404
8 Eu 5 B1g 6 B1g 3 A2u 9 Eu 9 Eu 2 A2g 3 B2g
0.446 0.446 0.452 0.475 0.510 0.512 0.528 0.528
3 Eg 3 Eg 8 A1g 1 B1u 3 B2u 9 A1g 10 Eu 10 Eu
0.569 0.569 0.584 0.597 0.608 0.608 0.630 0.639
11 Eu 11 Eu 3 A2g 10 A1g 4 Eg 4 Eg 7 B1g 12 Eu
0.639 0.667 0.694 0.701 0.722 0.722 0.768 0.820
12 Eu 4 A2u 8 B1g 4 B2g 13 Eu 13 Eu 5 A2u 9 B1g
0.822 0.826 0.826 0.855 0.961 0.961 0.972 0.996
1 A1u 5 Eg 5 Eg 4 B2u 14 Eu 14 Eu 4 A2g 6 Eg
0.996 1.000 1.037 1.037 1.105 1.214 1.237 1.273
6 Eg 10 B1g 15 Eu 15 Eu 11 A1g 12 A1g 11 B1g 5 B2g
1.321 1.349 1.379 1.410 1.410 1.464 1.519 1.534
5 B2u 2 B1u 6 A2u 16 Eu 16 Eu 13 A1g 6 B2g 17 Eu
1.534 1.617 1.620 1.637 1.637 1.640 1.751 1.751
17 Eu 12 B1g 14 A1g 7 Eg 7 Eg 5 A2g 18 Eu 18 Eu
1.761 1.761 1.806 1.900 1.914 1.914 2.004 2.096
8 Eg 8 Eg 6 B2u 7 A2u 19 Eu 19 Eu 6 A2g 13 B1g
2.136 2.139 2.139 2.163 2.190 2.190 2.222 2.467
2 A1u 20 Eu 20 Eu 15 A1g 9 Eg 9 Eg 7 B2g 14 B1g
2.568 2.568 2.569 2.582 2.674 2.674 2.846 3.295
21 Eu 21 Eu 7 B2u 16 A1g 22 Eu 22 Eu 7 A2g 15 B1g
3.475 3.475 4.230
23 Eu 23 Eu 16 B1g
--------------------------------------------------------------
Ground-State Mulliken Net Atomic Charges
Atom Charge (a.u.) Spin (a.u.)
--------------------------------------------------------
1 C 0.327438 0.562215
2 C 0.327438 0.562215
3 C 0.327438 0.562215
4 C 0.327438 0.562215
5 H -0.327438 -0.062215
6 H -0.327438 -0.062215
7 H -0.327438 -0.062215
8 H -0.327438 -0.062215
--------------------------------------------------------
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 -21.3569 XY 0.0000 YY -21.3569
XZ -0.0000 YZ -0.0000 ZZ -26.9627
Octopole Moments (Debye-Ang^2)
XXX -0.0000 XXY -0.0000 XYY -0.0000
YYY -0.0000 XXZ -0.0000 XYZ 0.0000
YYZ 0.0000 XZZ -0.0000 YZZ -0.0000
ZZZ -0.0000
Hexadecapole Moments (Debye-Ang^3)
XXXX -106.7799 XXXY 0.0000 XXYY -45.6195
XYYY 0.0000 YYYY -106.7799 XXXZ 0.0000
XXYZ 0.0000 XYYZ -0.0000 YYYZ -0.0000
XXZZ -29.7184 XYZZ 0.0000 YYZZ -29.7184
XZZZ -0.0000 YZZZ -0.0000 ZZZZ -33.1351
-----------------------------------------------------------------
Archival summary:
1\1\compute-3-0.local\SP\ProcedureUnspecified\BasisUnspecified\44(3)\emonino\TueMar2307:10:022021TueMar2307:10:022021\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\\\@
Total job time: 36.67s(wall), 35.48s(cpu)
Tue Mar 23 07:10:02 2021
*************************************************************
* *
* Thank you very much for using Q-Chem. Have a nice day. *
* *
*************************************************************

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#!/bin/bash
#SBATCH --job-name=SF-LC-wPBE08
#SBATCH --nodes=1
#SBATCH -n 8
#SBATCH -p q-chem
#SBATCH --mem=20000
qchem CBD_sf_td_LC-wPBE08_avdz.inp CBD_sf_td_LC-wPBE08_avdz.log

49
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You are running Q-Chem version: 5.2.1
QCSCRATCH /mnt/beegfs/tmpdir should NOT be the same!
unset QCLOCALSCR ...
#
# job setting
#
local host: compute-3-0.local
current dir: /mnt/beegfs/emonino/CBD/D4h/spin-flip/SF-TDDFT/LC-wPBE08/AVDZ
input file: CBD_sf_td_LC-wPBE08_avdz.inp
output file: CBD_sf_td_LC-wPBE08_avdz.log
nprocs : 0
nthreads : 1
#
# qchem installation setting
#
QC: /share/apps/common/q-chem/5.2.1
QCAUX: /share/apps/common/q-chem/5.2.1/qcaux
QCPROG: /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s
QCPROG_S: /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s
PARALLEL: -DSERIAL
QCMPI: seq
#
# qchem directory setting
#
qcrun: qchem38120
QCSCRATCH: /mnt/beegfs/tmpdir
QCLOCALSCR:
QCTMPDIR: /mnt/beegfs/tmpdir
QCFILEPREF: /mnt/beegfs/tmpdir/qchem38120
QCSAVEDIR:
workdirs: /mnt/beegfs/tmpdir/qchem38120
workdir0: /mnt/beegfs/tmpdir/qchem38120
partmpdirs =
#
# parallel setting
#
invalid QCMPI (seq) option
QCRSH: ssh
QCMPI: seq
QCMPIRUN:
QCMACHINEFILE: /mnt/beegfs/tmpdir/qchem38120/hostfile
#
# env setting
#
exported envs: QC QCAUX QCSCRATCH QCRUNNAME QCFILEPREF QCPROG QCPROG_S GUIFILE
remove work dirs /mnt/beegfs/tmpdir/qchem38120.0 -- /mnt/beegfs/tmpdir/qchem38120.-1
rm -rf /mnt/beegfs/tmpdir/qchem38120

30
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$comment
SF-LC-wPBE08
$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 = LC-wPBE08
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 = 8
CIS_SINGLETS = TRUE
CIS_TRIPLETS = TRUE
RPA = FALSE
$end

635
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Running Job 1 of 1 CBD_sf_td_LC-wPBE08_avqz.inp
qchem CBD_sf_td_LC-wPBE08_avqz.inp_38265.0 /mnt/beegfs/tmpdir/qchem38265/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s CBD_sf_td_LC-wPBE08_avqz.inp_38265.0 /mnt/beegfs/tmpdir/qchem38265/
Welcome to Q-Chem
A Quantum Leap Into The Future Of Chemistry
Q-Chem 5.2, Q-Chem, Inc., Pleasanton, CA (2019)
Yihan Shao, Zhengting Gan, E. Epifanovsky, A. T. B. Gilbert, M. Wormit,
J. Kussmann, A. W. Lange, A. Behn, Jia Deng, Xintian Feng, D. Ghosh,
M. Goldey, P. R. Horn, L. D. Jacobson, I. Kaliman, T. Kus, A. Landau,
Jie Liu, E. I. Proynov, R. M. Richard, R. P. Steele, E. J. Sundstrom,
H. L. Woodcock III, P. M. Zimmerman, D. Zuev, B. Albrecht, E. Alguire,
S. A. Baeppler, D. Barton, Z. Benda, Y. A. Bernard, E. J. Berquist,
K. B. Bravaya, H. Burton, D. Casanova, Chun-Min Chang, Yunqing Chen,
A. Chien, K. D. Closser, M. P. Coons, S. Coriani, S. Dasgupta,
A. L. Dempwolff, M. Diedenhofen, Hainam Do, R. G. Edgar, Po-Tung Fang,
S. Faraji, S. Fatehi, Qingguo Feng, K. D. Fenk, J. Fosso-Tande,
J. Gayvert, Qinghui Ge, A. Ghysels, G. Gidofalvi, J. Gomes,
J. Gonthier, A. Gunina, D. Hait, M. W. D. Hanson-Heine,
P. H. P. Harbach, A. W. Hauser, M. F. Herbst, J. E. Herr,
E. G. Hohenstein, Z. C. Holden, Kerwin Hui, B. C. Huynh, T.-C. Jagau,
Hyunjun Ji, B. Kaduk, K. Khistyaev, Jaehoon Kim, P. Klunzinger, K. Koh,
D. Kosenkov, L. Koulias, T. Kowalczyk, C. M. Krauter, A. Kunitsa,
Ka Un Lao, A. Laurent, K. V. Lawler, Joonho Lee, D. Lefrancois,
S. Lehtola, D. S. Levine, Yi-Pei Li, You-Sheng Lin, Fenglai Liu,
E. Livshits, A. Luenser, P. Manohar, E. Mansoor, S. F. Manzer,
Shan-Ping Mao, Yuezhi Mao, N. Mardirossian, A. V. Marenich,
T. Markovich, L. A. Martinez-Martinez, S. A. Maurer, N. J. Mayhall,
S. C. McKenzie, J.-M. Mewes, P. Morgante, A. F. Morrison,
J. W. Mullinax, K. Nanda, T. S. Nguyen-Beck, R. Olivares-Amaya,
J. A. Parkhill, Zheng Pei, T. M. Perrine, F. Plasser, P. Pokhilko,
S. Prager, A. Prociuk, E. Ramos, D. R. Rehn, F. Rob, M. Scheurer,
M. Schneider, N. Sergueev, S. M. Sharada, S. Sharma, D. W. Small,
T. Stauch, T. Stein, Yu-Chuan Su, A. J. W. Thom, A. Tkatchenko,
T. Tsuchimochi, N. M. Tubman, L. Vogt, M. L. Vidal, O. Vydrov,
M. A. Watson, J. Wenzel, M. de Wergifosse, T. A. Wesolowski, A. White,
J. Witte, A. Yamada, Jun Yang, K. Yao, S. Yeganeh, S. R. Yost,
Zhi-Qiang You, A. Zech, Igor Ying Zhang, Xing Zhang, Yan Zhao,
Ying Zhu, B. R. Brooks, G. K. L. Chan, C. J. Cramer, M. S. Gordon,
W. J. Hehre, A. Klamt, M. W. Schmidt, C. D. Sherrill, D. G. Truhlar,
A. Aspuru-Guzik, R. Baer, A. T. Bell, N. A. Besley, Jeng-Da Chai,
A. E. DePrince, III, R. A. DiStasio Jr., A. Dreuw, B. D. Dunietz,
T. R. Furlani, Chao-Ping Hsu, Yousung Jung, Jing Kong, D. S. Lambrecht,
WanZhen Liang, C. Ochsenfeld, V. A. Rassolov, L. V. Slipchenko,
J. E. Subotnik, T. Van Voorhis, J. M. Herbert, A. I. Krylov,
P. M. W. Gill, M. Head-Gordon
Contributors to earlier versions of Q-Chem not listed above:
R. D. Adamson, B. Austin, J. Baker, G. J. O. Beran, K. Brandhorst,
S. T. Brown, E. F. C. Byrd, A. K. Chakraborty, C.-L. Cheng,
Siu Hung Chien, D. M. Chipman, D. L. Crittenden, H. Dachsel,
R. J. Doerksen, A. D. Dutoi, L. Fusti-Molnar, W. A. Goddard III,
A. Golubeva-Zadorozhnaya, S. R. Gwaltney, G. Hawkins, A. Heyden,
S. Hirata, G. Kedziora, F. J. Keil, C. Kelley, Jihan Kim, R. A. King,
R. Z. Khaliullin, P. P. Korambath, W. Kurlancheek, A. M. Lee, M. S. Lee,
S. V. Levchenko, Ching Yeh Lin, D. Liotard, R. C. Lochan, I. Lotan,
P. E. Maslen, N. Nair, D. P. O'Neill, D. Neuhauser, E. Neuscamman,
C. M. Oana, R. Olson, B. Peters, R. Peverati, P. A. Pieniazek,
Y. M. Rhee, J. Ritchie, M. A. Rohrdanz, E. Rosta, N. J. Russ,
H. F. Schaefer III, N. E. Schultz, N. Shenvi, A. C. Simmonett, A. Sodt,
D. Stuck, K. S. Thanthiriwatte, V. Vanovschi, Tao Wang, A. Warshel,
C. F. Williams, Q. Wu, X. Xu, W. Zhang
Please cite Q-Chem as follows:
Y. Shao et al., Mol. Phys. 113, 184-215 (2015)
DOI: 10.1080/00268976.2014.952696
Q-Chem 5.2.1 for Intel X86 EM64T Linux
Parts of Q-Chem use Armadillo 8.300.2 (Tropical Shenanigans).
http://arma.sourceforge.net/
Q-Chem begins on Tue Mar 23 07:09:26 2021
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem38265//
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-LC-wPBE08
$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 = LC-wPBE08
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 = 8
CIS_SINGLETS = TRUE
CIS_TRIPLETS = 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 D4h NOp = 16
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-pVQZ
There are 136 shells and 504 basis functions
Total QAlloc Memory Limit 5000 MB
Mega-Array Size 188 MB
MEM_STATIC part 192 MB
Distance Matrix (Angstroms)
C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6)
C ( 2) 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-12 yielded 9128 shell pairs
There are 126416 function pairs ( 204748 Cartesian)
Smallest overlap matrix eigenvalue = 5.72E-07
Linear dependence detected in AO basis
Tighter screening thresholds may be required for diffuse basis sets
Use S2THRESH > 14 and THRESH = 14 in case of SCF convergence issues
Number of orthogonalized atomic orbitals = 503
Maximum deviation from orthogonality = 3.302E-10
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
-----------------------------------------------------------------------
Exchange: wPBE + LR-HF Correlation: PBE
Using SG-1 standard quadrature grid
A unrestricted SCF calculation will be
performed using DIIS
SCF converges when DIIS error is below 1.0e-09
---------------------------------------
Cycle Energy DIIS error
---------------------------------------
1 -155.8474932499 6.59e-03
2 -154.5810921499 4.34e-04
3 -154.6032319973 2.09e-04
4 -154.6084562121 5.36e-05
5 -154.6088939343 5.81e-06
6 -154.6089045524 1.99e-06
7 -154.6089060550 6.59e-07
8 -154.6089062482 1.47e-07
9 -154.6089062571 2.12e-08
10 -154.6089062549 3.72e-09
11 -154.6089062598 9.53e-10 Convergence criterion met
---------------------------------------
SCF time: CPU 980.58s wall 982.00s
<S^2> = 2.007851682
SCF energy in the final basis set = -154.6089062598
Total energy in the final basis set = -154.6089062598
Spin-flip DFT calculation will be performed
CIS energy converged when residual is below 10e- 6
NRoots was altered as: 8 --> 10
---------------------------------------------------
Iter Rts Conv Rts Left Ttl Dev Max Dev
---------------------------------------------------
1 0 10 0.003770 0.000631
2 0 10 0.001252 0.000187
3 0 10 0.000410 0.000082
4 1 9 0.000171 0.000031
5 4 6 0.000062 0.000016
6 4 6 0.000036 0.000009
7 5 5 0.000028 0.000008
8 5 5 0.000015 0.000006
9 8 2 0.000006 0.000002
10 10 0 0.000004 0.000001 Roots Converged
---------------------------------------------------
---------------------------------------------------
SF-DFT Excitation Energies
(The first "excited" state might be the ground state)
---------------------------------------------------
Excited state 1: excitation energy (eV) = 1.1902
Total energy for state 1: -154.56516889 au
<S**2> : 0.0328
S( 1) --> S( 1) amplitude = -0.6809 alpha
S( 1) --> V( 10) amplitude = -0.1584 alpha
S( 2) --> S( 2) amplitude = 0.6809 alpha
S( 2) --> V( 11) amplitude = -0.1584 alpha
Excited state 2: excitation energy (eV) = 1.2484
Total energy for state 2: -154.56303019 au
<S**2> : 2.0125
S( 1) --> S( 1) amplitude = 0.6852 alpha
S( 1) --> V( 10) amplitude = 0.1574 alpha
S( 2) --> S( 2) amplitude = 0.6852 alpha
S( 2) --> V( 11) amplitude = -0.1574 alpha
Excited state 3: excitation energy (eV) = 1.7510
Total energy for state 3: -154.54455909 au
<S**2> : 0.0153
S( 1) --> S( 2) amplitude = 0.6864 alpha
S( 1) --> V( 11) amplitude = -0.1525 alpha
S( 2) --> S( 1) amplitude = 0.6864 alpha
S( 2) --> V( 10) amplitude = 0.1525 alpha
Excited state 4: excitation energy (eV) = 1.8488
Total energy for state 4: -154.54096267 au
<S**2> : 0.0119
S( 1) --> S( 2) amplitude = -0.6867 alpha
S( 1) --> V( 11) amplitude = 0.1530 alpha
S( 2) --> S( 1) amplitude = 0.6867 alpha
S( 2) --> V( 10) amplitude = 0.1530 alpha
Excited state 5: excitation energy (eV) = 5.5337
Total energy for state 5: -154.40554807 au
<S**2> : 1.0135
S( 2) --> V( 1) amplitude = 0.8850 alpha
S( 2) --> V( 9) amplitude = -0.1615 alpha
S( 2) --> V( 16) amplitude = -0.3982 alpha
Excited state 6: excitation energy (eV) = 5.5337
Total energy for state 6: -154.40554807 au
<S**2> : 1.0135
S( 1) --> V( 1) amplitude = 0.8850 alpha
S( 1) --> V( 9) amplitude = -0.1615 alpha
S( 1) --> V( 16) amplitude = -0.3982 alpha
Excited state 7: excitation energy (eV) = 5.8649
Total energy for state 7: -154.39337563 au
<S**2> : 1.0189
S( 1) --> V( 2) amplitude = -0.5875 alpha
S( 1) --> V( 7) amplitude = -0.3255 alpha
S( 2) --> V( 3) amplitude = 0.5875 alpha
S( 2) --> V( 8) amplitude = 0.3255 alpha
Excited state 8: excitation energy (eV) = 5.9642
Total energy for state 8: -154.38972561 au
<S**2> : 1.0127
S( 1) --> V( 2) amplitude = 0.6026 alpha
S( 1) --> V( 7) amplitude = 0.3011 alpha
S( 2) --> V( 3) amplitude = 0.6026 alpha
S( 2) --> V( 8) amplitude = 0.3011 alpha
Excited state 9: excitation energy (eV) = 6.0240
Total energy for state 9: -154.38752748 au
<S**2> : 1.0130
S( 1) --> V( 3) amplitude = 0.5898 alpha
S( 1) --> V( 8) amplitude = 0.3401 alpha
S( 2) --> V( 2) amplitude = -0.5898 alpha
S( 2) --> V( 7) amplitude = -0.3401 alpha
Excited state 10: excitation energy (eV) = 6.1232
Total energy for state 10: -154.38388403 au
<S**2> : 1.0087
S( 1) --> V( 3) amplitude = 0.6072 alpha
S( 1) --> V( 8) amplitude = 0.3154 alpha
S( 2) --> V( 2) amplitude = 0.6072 alpha
S( 2) --> V( 7) amplitude = 0.3154 alpha
---------------------------------------------------
SETman timing summary (seconds)
CPU time 6858.75s
System time 0.00s
Wall time 6863.77s
--------------------------------------------------------------
Orbital Energies (a.u.) and Symmetries
--------------------------------------------------------------
Alpha MOs, Unrestricted
-- Occupied --
-10.155 -10.154 -10.154 -10.154 -1.063 -0.814 -0.814 -0.670
1 A1g 1 Eu 1 Eu 1 B1g 2 A1g 2 Eu 2 Eu 3 A1g
-0.665 -0.548 -0.532 -0.492 -0.492 -0.304 -0.304
2 B1g 1 A2u 1 B2g 3 Eu 3 Eu 1 Eg 1 Eg
-- Virtual --
0.027 0.031 0.031 0.044 0.076 0.084 0.093 0.093
4 A1g 4 Eu 4 Eu 3 B1g 2 A2u 2 B2g 2 Eg 2 Eg
0.095 0.095 0.096 0.102 0.117 0.118 0.118 0.118
5 Eu 5 Eu 5 A1g 1 B2u 4 B1g 6 Eu 6 Eu 6 A1g
0.139 0.141 0.195 0.195 0.211 0.218 0.218 0.225
2 B2u 1 A2g 7 Eu 7 Eu 7 A1g 8 Eu 8 Eu 3 A2u
0.235 0.238 0.258 0.261 0.267 0.267 0.269 0.269
5 B1g 3 B2g 8 A1g 6 B1g 3 Eg 3 Eg 9 Eu 9 Eu
0.270 0.299 0.299 0.311 0.315 0.318 0.345 0.349
1 B1u 4 Eg 4 Eg 2 A2g 9 A1g 3 B2u 4 A2u 10 Eu
0.349 0.359 0.367 0.372 0.372 0.391 0.391 0.391
10 Eu 10 A1g 4 B2g 11 Eu 11 Eu 4 B2u 12 Eu 12 Eu
0.409 0.410 0.413 0.413 0.419 0.419 0.446 0.466
7 B1g 1 A1u 5 Eg 5 Eg 13 Eu 13 Eu 3 A2g 8 B1g
0.468 0.478 0.481 0.481 0.483 0.509 0.527 0.543
5 A2u 4 A2g 14 Eu 14 Eu 9 B1g 11 A1g 5 B2g 15 Eu
0.543 0.561 0.573 0.573 0.629 0.630 0.634 0.650
15 Eu 12 A1g 6 Eg 6 Eg 6 A2u 2 B1u 5 B2u 16 Eu
0.650 0.657 0.657 0.659 0.668 0.684 0.718 0.727
16 Eu 7 Eg 7 Eg 10 B1g 13 A1g 5 A2g 14 A1g 17 Eu
0.727 0.734 0.734 0.752 0.772 0.779 0.779 0.780
17 Eu 8 Eg 8 Eg 11 B1g 6 B2g 18 Eu 18 Eu 7 A2u
0.793 0.824 0.824 0.829 0.830 0.835 0.840 0.871
15 A1g 19 Eu 19 Eu 3 B1u 12 B1g 7 B2g 6 B2u 2 A1u
0.900 0.900 0.920 0.920 0.953 0.953 0.954 0.963
20 Eu 20 Eu 9 Eg 9 Eg 21 Eu 21 Eu 8 A2u 10 Eg
0.963 0.977 1.006 1.015 1.018 1.045 1.045 1.088
10 Eg 16 A1g 6 A2g 13 B1g 14 B1g 22 Eu 22 Eu 8 B2g
1.095 1.096 1.105 1.106 1.127 1.127 1.134 1.134
7 A2g 17 A1g 7 B2u 3 A1u 11 Eg 11 Eg 23 Eu 23 Eu
1.143 1.143 1.195 1.201 1.218 1.224 1.226 1.247
24 Eu 24 Eu 4 B1u 18 A1g 9 A2u 15 B1g 8 B2u 10 A2u
1.254 1.254 1.281 1.281 1.311 1.317 1.336 1.350
25 Eu 25 Eu 12 Eg 12 Eg 19 A1g 9 B2g 8 A2g 13 Eg
1.350 1.354 1.406 1.437 1.437 1.474 1.474 1.489
13 Eg 16 B1g 9 B2u 26 Eu 26 Eu 27 Eu 27 Eu 14 Eg
1.489 1.538 1.568 1.574 1.588 1.595 1.595 1.614
14 Eg 17 B1g 10 B2g 11 A2u 4 A1u 28 Eu 28 Eu 20 A1g
1.623 1.671 1.671 1.681 1.696 1.740 1.767 1.776
10 B2u 29 Eu 29 Eu 21 A1g 9 A2g 18 B1g 5 B1u 12 A2u
1.788 1.790 1.790 1.793 1.793 1.793 1.841 1.841
19 B1g 30 Eu 30 Eu 10 A2g 31 Eu 31 Eu 15 Eg 15 Eg
1.852 1.867 1.968 1.968 1.976 1.976 1.988 1.997
11 B2g 22 A1g 16 Eg 16 Eg 32 Eu 32 Eu 23 A1g 17 Eg
1.997 2.022 2.024 2.028 2.033 2.039 2.039 2.049
17 Eg 11 B2u 12 B2g 6 B1u 13 A2u 33 Eu 33 Eu 24 A1g
2.053 2.074 2.076 2.076 2.101 2.125 2.147 2.156
20 B1g 5 A1u 11 A2g 25 A1g 21 B1g 14 A2u 13 B2g 18 Eg
2.156 2.199 2.206 2.206 2.222 2.230 2.230 2.257
18 Eg 12 B2u 19 Eg 19 Eg 14 B2g 34 Eu 34 Eu 35 Eu
2.257 2.277 2.312 2.316 2.316 2.344 2.347 2.347
35 Eu 7 B1u 15 A2u 36 Eu 36 Eu 22 B1g 20 Eg 20 Eg
2.356 2.363 2.363 2.376 2.376 2.379 2.397 2.444
26 A1g 21 Eg 21 Eg 37 Eu 37 Eu 16 A2u 13 B2u 38 Eu
2.444 2.479 2.479 2.481 2.532 2.542 2.554 2.565
38 Eu 22 Eg 22 Eg 12 A2g 14 B2u 27 A1g 23 B1g 39 Eu
2.565 2.590 2.628 2.628 2.667 2.675 2.682 2.682
39 Eu 8 B1u 40 Eu 40 Eu 6 A1u 13 A2g 23 Eg 23 Eg
2.696 2.704 2.747 2.747 2.747 2.766 2.786 2.790
15 B2g 15 B2u 41 Eu 41 Eu 7 A1u 17 A2u 24 B1g 28 A1g
2.799 2.834 2.969 2.970 2.973 2.986 3.004 3.004
14 A2g 16 B2g 25 B1g 29 A1g 15 A2g 17 B2g 42 Eu 42 Eu
3.019 3.019 3.021 3.080 3.089 3.139 3.139 3.160
43 Eu 43 Eu 16 B2u 30 A1g 18 A2u 24 Eg 24 Eg 26 B1g
3.193 3.193 3.357 3.357 3.358 3.375 3.375 3.380
44 Eu 44 Eu 25 Eg 25 Eg 9 B1u 45 Eu 45 Eu 31 A1g
3.446 3.488 3.514 3.514 3.541 3.553 3.553 3.607
27 B1g 18 B2g 46 Eu 46 Eu 8 A1u 26 Eg 26 Eg 47 Eu
3.607 3.636 3.636 3.678 3.681 3.687 3.784 3.793
47 Eu 27 Eg 27 Eg 17 B2u 28 B1g 16 A2g 10 B1u 19 A2u
3.820 3.820 3.843 3.861 3.900 3.900 3.914 3.914
48 Eu 48 Eu 32 A1g 19 B2g 49 Eu 49 Eu 50 Eu 50 Eu
3.915 3.963 4.023 4.106 4.116 4.116 4.166 4.166
29 B1g 18 B2u 30 B1g 17 A2g 28 Eg 28 Eg 29 Eg 29 Eg
4.185 4.232 4.234 4.270 4.270 4.315 4.372 4.374
33 A1g 9 A1u 31 B1g 51 Eu 51 Eu 20 A2u 34 A1g 10 A1u
4.463 4.463 4.493 4.508 4.520 4.569 4.569 4.700
30 Eg 30 Eg 35 A1g 19 B2u 18 A2g 52 Eu 52 Eu 53 Eu
4.700 4.717 4.852 4.888 4.888 4.900 5.051 5.069
53 Eu 20 B2g 20 B2u 54 Eu 54 Eu 32 B1g 19 A2g 33 B1g
5.183 5.183 5.286 5.374 5.430 5.444 5.529 5.540
55 Eu 55 Eu 34 B1g 20 A2g 36 A1g 11 B1u 21 A2u 37 A1g
5.657 5.682 5.706 5.831 5.831 5.852 5.852 5.888
21 B2g 12 B1u 22 A2u 31 Eg 31 Eg 56 Eu 56 Eu 32 Eg
5.888 5.940 5.987 6.077 6.086 6.105 6.135 6.135
32 Eg 22 B2g 23 A2u 11 A1u 24 A2u 38 A1g 33 Eg 33 Eg
6.142 6.142 6.155 6.215 6.215 6.232 6.251 6.251
57 Eu 57 Eu 21 B2u 58 Eu 58 Eu 23 B2g 34 Eg 34 Eg
6.315 6.320 6.323 6.397 6.399 6.399 6.448 6.471
22 B2u 35 B1g 13 B1u 24 B2g 59 Eu 59 Eu 21 A2g 39 A1g
6.479 6.485 6.485 6.509 6.509 6.524 6.524 6.607
25 A2u 35 Eg 35 Eg 60 Eu 60 Eu 36 Eg 36 Eg 36 B1g
6.632 6.649 6.667 6.667 6.708 6.768 6.768 6.790
23 B2u 14 B1u 61 Eu 61 Eu 40 A1g 37 Eg 37 Eg 22 A2g
6.821 6.836 6.839 6.839 6.905 6.914 6.914 7.018
41 A1g 25 B2g 62 Eu 62 Eu 12 A1u 63 Eu 63 Eu 26 A2u
7.029 7.038 7.038 7.085 7.130 7.130 7.221 7.257
23 A2g 38 Eg 38 Eg 37 B1g 64 Eu 64 Eu 38 B1g 39 Eg
7.257 7.264 7.266 7.281 7.411 7.411 7.537 7.537
39 Eg 42 A1g 27 A2u 24 B2u 40 Eg 40 Eg 65 Eu 65 Eu
7.563 7.618 7.633 7.633 7.674 7.677 7.747 7.797
25 B2u 13 A1u 66 Eu 66 Eu 39 B1g 24 A2g 26 B2g 43 A1g
7.852 7.879 7.879 7.990 8.011 8.011 8.025 8.095
26 B2u 67 Eu 67 Eu 14 A1u 68 Eu 68 Eu 15 B1u 41 Eg
8.095 8.115 8.300 8.328 8.365 8.399 8.444 8.444
41 Eg 40 B1g 27 B2g 28 A2u 44 A1g 25 A2g 42 Eg 42 Eg
8.491 8.491 8.550 8.550 8.627 8.649 8.649 8.704
69 Eu 69 Eu 27 B2u 41 B1g 28 B2u 43 Eg 43 Eg 45 A1g
8.705 8.735 8.807 8.807 8.946 8.946 9.013 9.043
42 B1g 26 A2g 70 Eu 70 Eu 71 Eu 71 Eu 16 B1u 43 B1g
9.162 9.184 9.254 9.254 9.269 9.269 9.270 9.285
46 A1g 28 B2g 72 Eu 72 Eu 44 Eg 44 Eg 27 A2g 15 A1u
9.393 9.399 9.399 9.472 9.551 9.551 9.710 9.743
29 A2u 73 Eu 73 Eu 16 A1u 45 Eg 45 Eg 47 A1g 44 B1g
9.865 9.880 9.886 9.905 9.905 9.935 9.942 10.209
29 B2u 45 B1g 30 A2u 74 Eu 74 Eu 29 B2g 28 A2g 75 Eu
10.209 10.347 10.347 10.472 10.472 10.533 10.603 10.754
75 Eu 46 Eg 46 Eg 76 Eu 76 Eu 48 A1g 29 A2g 30 B2g
10.892 11.025 11.025 11.273 11.363 11.490 11.490 12.352
46 B1g 77 Eu 77 Eu 30 B2u 47 B1g 78 Eu 78 Eu 30 A2g
12.465 13.052 13.052 13.927 24.991 25.152 25.179 25.179
49 A1g 79 Eu 79 Eu 48 B1g 49 B1g 50 A1g 80 Eu 80 Eu
Beta MOs, Unrestricted
-- Occupied --
-10.148 -10.147 -10.147 -10.147 -1.039 -0.782 -0.782 -0.661
1 A1g 1 Eu 1 Eu 1 B1g 2 A1g 2 Eu 2 Eu 3 A1g
-0.649 -0.520 -0.484 -0.484 -0.434
2 B1g 1 B2g 3 Eu 3 Eu 1 A2u
-- Virtual --
0.023 0.023 0.027 0.031 0.031 0.044 0.079 0.085
1 Eg 1 Eg 4 A1g 4 Eu 4 Eu 3 B1g 2 A2u 2 B2g
0.096 0.096 0.097 0.100 0.100 0.113 0.117 0.118
5 Eu 5 Eu 5 A1g 2 Eg 2 Eg 1 B2u 4 B1g 6 Eu
0.118 0.120 0.141 0.197 0.197 0.217 0.220 0.223
6 Eu 6 A1g 1 A2g 7 Eu 7 Eu 7 A1g 2 B2u 8 Eu
0.223 0.229 0.239 0.239 0.259 0.262 0.271 0.271
8 Eu 3 A2u 3 B2g 5 B1g 8 A1g 6 B1g 9 Eu 9 Eu
0.278 0.279 0.279 0.301 0.301 0.312 0.317 0.345
1 B1u 3 Eg 3 Eg 4 Eg 4 Eg 2 A2g 9 A1g 3 B2u
0.352 0.354 0.354 0.361 0.367 0.381 0.381 0.392
4 A2u 10 Eu 10 Eu 10 A1g 4 B2g 11 Eu 11 Eu 4 B2u
0.394 0.394 0.411 0.416 0.416 0.420 0.426 0.426
12 Eu 12 Eu 1 A1u 5 Eg 5 Eg 7 B1g 13 Eu 13 Eu
0.453 0.470 0.478 0.479 0.483 0.483 0.486 0.513
3 A2g 8 B1g 4 A2g 5 A2u 14 Eu 14 Eu 9 B1g 11 A1g
0.530 0.548 0.548 0.565 0.588 0.588 0.639 0.652
5 B2g 15 Eu 15 Eu 12 A1g 6 Eg 6 Eg 6 A2u 5 B2u
0.656 0.656 0.660 0.666 0.666 0.671 0.673 0.688
16 Eu 16 Eu 2 B1u 7 Eg 7 Eg 10 B1g 13 A1g 5 A2g
0.722 0.729 0.729 0.741 0.741 0.758 0.781 0.789
14 A1g 17 Eu 17 Eu 8 Eg 8 Eg 11 B1g 6 B2g 18 Eu
0.789 0.792 0.795 0.827 0.827 0.834 0.837 0.840
18 Eu 7 A2u 15 A1g 19 Eu 19 Eu 3 B1u 7 B2g 12 B1g
0.844 0.875 0.903 0.903 0.933 0.933 0.955 0.955
6 B2u 2 A1u 20 Eu 20 Eu 9 Eg 9 Eg 21 Eu 21 Eu
0.966 0.970 0.970 0.983 1.007 1.020 1.028 1.049
8 A2u 10 Eg 10 Eg 16 A1g 6 A2g 13 B1g 14 B1g 22 Eu
1.049 1.092 1.098 1.102 1.110 1.116 1.140 1.140
22 Eu 8 B2g 7 A2g 17 A1g 3 A1u 7 B2u 23 Eu 23 Eu
1.148 1.148 1.151 1.151 1.204 1.211 1.226 1.227
24 Eu 24 Eu 11 Eg 11 Eg 18 A1g 4 B1u 15 B1g 9 A2u
1.240 1.265 1.266 1.266 1.290 1.290 1.320 1.325
8 B2u 10 A2u 25 Eu 25 Eu 12 Eg 12 Eg 9 B2g 19 A1g
1.340 1.361 1.364 1.364 1.412 1.447 1.447 1.479
8 A2g 16 B1g 13 Eg 13 Eg 9 B2u 26 Eu 26 Eu 27 Eu
1.479 1.498 1.498 1.553 1.575 1.592 1.598 1.598
27 Eu 14 Eg 14 Eg 17 B1g 10 B2g 11 A2u 28 Eu 28 Eu
1.604 1.618 1.630 1.676 1.676 1.687 1.697 1.742
4 A1u 20 A1g 10 B2u 29 Eu 29 Eu 21 A1g 9 A2g 18 B1g
1.779 1.786 1.792 1.795 1.795 1.797 1.805 1.805
5 B1u 12 A2u 19 B1g 30 Eu 30 Eu 10 A2g 31 Eu 31 Eu
1.847 1.847 1.865 1.876 1.977 1.977 1.981 1.981
15 Eg 15 Eg 11 B2g 22 A1g 32 Eu 32 Eu 16 Eg 16 Eg
1.992 2.005 2.005 2.030 2.036 2.036 2.042 2.043
23 A1g 17 Eg 17 Eg 12 B2g 13 A2u 11 B2u 6 B1u 33 Eu
2.043 2.060 2.061 2.079 2.082 2.087 2.107 2.146
33 Eu 20 B1g 24 A1g 11 A2g 5 A1u 25 A1g 21 B1g 14 A2u
2.150 2.169 2.169 2.206 2.229 2.229 2.229 2.246
13 B2g 18 Eg 18 Eg 12 B2u 19 Eg 19 Eg 14 B2g 34 Eu
2.246 2.268 2.268 2.293 2.322 2.322 2.327 2.352
34 Eu 35 Eu 35 Eu 7 B1u 36 Eu 36 Eu 15 A2u 22 B1g
2.372 2.373 2.373 2.381 2.381 2.384 2.384 2.394
26 A1g 20 Eg 20 Eg 21 Eg 21 Eg 37 Eu 37 Eu 16 A2u
2.428 2.452 2.452 2.492 2.495 2.495 2.548 2.561
13 B2u 38 Eu 38 Eu 12 A2g 22 Eg 22 Eg 14 B2u 27 A1g
2.575 2.577 2.577 2.605 2.643 2.643 2.684 2.688
23 B1g 39 Eu 39 Eu 8 B1u 40 Eu 40 Eu 13 A2g 6 A1u
2.695 2.695 2.707 2.716 2.758 2.758 2.768 2.780
23 Eg 23 Eg 15 B2g 15 B2u 41 Eu 41 Eu 7 A1u 17 A2u
2.795 2.802 2.803 2.844 2.976 2.978 2.980 2.993
24 B1g 28 A1g 14 A2g 16 B2g 29 A1g 15 A2g 25 B1g 17 B2g
3.014 3.014 3.028 3.028 3.037 3.088 3.107 3.151
42 Eu 42 Eu 43 Eu 43 Eu 16 B2u 30 A1g 18 A2u 24 Eg
3.151 3.168 3.208 3.208 3.372 3.372 3.381 3.387
24 Eg 26 B1g 44 Eu 44 Eu 25 Eg 25 Eg 9 B1u 45 Eu
3.387 3.392 3.470 3.494 3.521 3.521 3.556 3.577
45 Eu 31 A1g 27 B1g 18 B2g 46 Eu 46 Eu 8 A1u 26 Eg
3.577 3.623 3.623 3.662 3.662 3.688 3.693 3.704
26 Eg 47 Eu 47 Eu 27 Eg 27 Eg 28 B1g 17 B2u 16 A2g
3.797 3.805 3.825 3.825 3.853 3.867 3.916 3.916
10 B1u 19 A2u 48 Eu 48 Eu 32 A1g 19 B2g 49 Eu 49 Eu
3.923 3.923 3.933 3.995 4.034 4.120 4.138 4.138
50 Eu 50 Eu 29 B1g 18 B2u 30 B1g 17 A2g 28 Eg 28 Eg
4.182 4.182 4.195 4.247 4.259 4.276 4.276 4.333
29 Eg 29 Eg 33 A1g 31 B1g 9 A1u 51 Eu 51 Eu 20 A2u
4.388 4.391 4.480 4.480 4.500 4.526 4.532 4.573
34 A1g 10 A1u 30 Eg 30 Eg 35 A1g 18 A2g 19 B2u 52 Eu
4.573 4.706 4.706 4.720 4.868 4.905 4.905 4.926
52 Eu 53 Eu 53 Eu 20 B2g 20 B2u 54 Eu 54 Eu 32 B1g
5.056 5.079 5.194 5.194 5.295 5.380 5.450 5.469
19 A2g 33 B1g 55 Eu 55 Eu 34 B1g 20 A2g 36 A1g 11 B1u
5.544 5.568 5.672 5.702 5.738 5.858 5.858 5.880
21 A2u 37 A1g 21 B2g 12 B1u 22 A2u 31 Eg 31 Eg 56 Eu
5.880 5.914 5.914 5.958 6.023 6.102 6.114 6.132
56 Eu 32 Eg 32 Eg 22 B2g 23 A2u 11 A1u 24 A2u 38 A1g
6.154 6.154 6.174 6.174 6.190 6.237 6.242 6.242
57 Eu 57 Eu 33 Eg 33 Eg 21 B2u 23 B2g 58 Eu 58 Eu
6.285 6.285 6.343 6.349 6.352 6.425 6.431 6.431
34 Eg 34 Eg 35 B1g 13 B1u 22 B2u 24 B2g 59 Eu 59 Eu
6.470 6.490 6.494 6.504 6.504 6.526 6.526 6.542
21 A2g 39 A1g 25 A2u 35 Eg 35 Eg 60 Eu 60 Eu 36 Eg
6.542 6.632 6.637 6.683 6.684 6.684 6.732 6.778
36 Eg 36 B1g 23 B2u 14 B1u 61 Eu 61 Eu 40 A1g 37 Eg
6.778 6.797 6.829 6.846 6.855 6.855 6.928 6.938
37 Eg 22 A2g 41 A1g 25 B2g 62 Eu 62 Eu 12 A1u 63 Eu
6.938 7.038 7.056 7.064 7.064 7.108 7.153 7.153
63 Eu 26 A2u 23 A2g 38 Eg 38 Eg 37 B1g 64 Eu 64 Eu
7.250 7.272 7.290 7.290 7.302 7.317 7.444 7.444
38 B1g 42 A1g 39 Eg 39 Eg 27 A2u 24 B2u 40 Eg 40 Eg
7.547 7.547 7.588 7.642 7.642 7.646 7.688 7.699
65 Eu 65 Eu 25 B2u 66 Eu 66 Eu 13 A1u 39 B1g 24 A2g
7.749 7.804 7.874 7.882 7.882 8.015 8.015 8.016
26 B2g 43 A1g 26 B2u 67 Eu 67 Eu 68 Eu 68 Eu 14 A1u
8.042 8.120 8.120 8.133 8.301 8.333 8.365 8.403
15 B1u 41 Eg 41 Eg 40 B1g 27 B2g 28 A2u 44 A1g 25 A2g
8.449 8.449 8.494 8.494 8.557 8.560 8.660 8.674
42 Eg 42 Eg 69 Eu 69 Eu 27 B2u 41 B1g 28 B2u 43 Eg
8.674 8.713 8.719 8.737 8.811 8.811 8.947 8.947
43 Eg 45 A1g 42 B1g 26 A2g 70 Eu 70 Eu 71 Eu 71 Eu
9.013 9.045 9.165 9.188 9.258 9.258 9.270 9.270
16 B1u 43 B1g 46 A1g 28 B2g 72 Eu 72 Eu 44 Eg 44 Eg
9.272 9.296 9.397 9.401 9.401 9.488 9.554 9.554
27 A2g 15 A1u 29 A2u 73 Eu 73 Eu 16 A1u 45 Eg 45 Eg
9.711 9.747 9.869 9.887 9.899 9.911 9.911 9.934
47 A1g 44 B1g 29 B2u 45 B1g 30 A2u 74 Eu 74 Eu 29 B2g
9.948 10.210 10.210 10.360 10.360 10.474 10.474 10.536
28 A2g 75 Eu 75 Eu 46 Eg 46 Eg 76 Eu 76 Eu 48 A1g
10.602 10.754 10.893 11.029 11.029 11.289 11.367 11.493
29 A2g 30 B2g 46 B1g 77 Eu 77 Eu 30 B2u 47 B1g 78 Eu
11.493 12.354 12.465 13.052 13.052 13.928 25.002 25.164
78 Eu 30 A2g 49 A1g 79 Eu 79 Eu 48 B1g 49 B1g 50 A1g
25.190 25.190
80 Eu 80 Eu
--------------------------------------------------------------
Ground-State Mulliken Net Atomic Charges
Atom Charge (a.u.) Spin (a.u.)
--------------------------------------------------------
1 C -0.747482 0.476011
2 C -0.747482 0.476011
3 C -0.747482 0.476011
4 C -0.747482 0.476011
5 H 0.747482 0.023989
6 H 0.747482 0.023989
7 H 0.747482 0.023989
8 H 0.747482 0.023989
--------------------------------------------------------
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 -21.3139 XY 0.0000 YY -21.3139
XZ 0.0000 YZ 0.0000 ZZ -26.8725
Octopole Moments (Debye-Ang^2)
XXX -0.0000 XXY 0.0000 XYY -0.0000
YYY 0.0000 XXZ 0.0000 XYZ 0.0000
YYZ 0.0000 XZZ -0.0000 YZZ -0.0000
ZZZ -0.0000
Hexadecapole Moments (Debye-Ang^3)
XXXX -106.3786 XXXY 0.0000 XXYY -45.1579
XYYY -0.0000 YYYY -106.3786 XXXZ -0.0000
XXYZ -0.0000 XYYZ 0.0000 YYYZ 0.0000
XXZZ -29.7362 XYZZ -0.0000 YYZZ -29.7362
XZZZ -0.0000 YZZZ 0.0000 ZZZZ -32.5766
-----------------------------------------------------------------
Archival summary:
1\1\compute-3-0.local\SP\ProcedureUnspecified\BasisUnspecified\44(3)\emonino\TueMar2309:20:182021TueMar2309:20:182021\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\\\@
Total job time: 7851.65s(wall), 7844.74s(cpu)
Tue Mar 23 09:20:18 2021
*************************************************************
* *
* Thank you very much for using Q-Chem. Have a nice day. *
* *
*************************************************************

7
D4h/spin-flip/SF-TDDFT/LC-wPBE08/AVQZ/q_chem Normal file
View File

@ -0,0 +1,7 @@
#!/bin/bash
#SBATCH --job-name=SF-LC-wPBE08
#SBATCH --nodes=1
#SBATCH -n 8
#SBATCH -p q-chem
#SBATCH --mem=20000
qchem CBD_sf_td_LC-wPBE08_avqz.inp CBD_sf_td_LC-wPBE08_avqz.log

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You are running Q-Chem version: 5.2.1
QCSCRATCH /mnt/beegfs/tmpdir should NOT be the same!
unset QCLOCALSCR ...
#
# job setting
#
local host: compute-3-0.local
current dir: /mnt/beegfs/emonino/CBD/D4h/spin-flip/SF-TDDFT/LC-wPBE08/AVQZ
input file: CBD_sf_td_LC-wPBE08_avqz.inp
output file: CBD_sf_td_LC-wPBE08_avqz.log
nprocs : 0
nthreads : 1
#
# qchem installation setting
#
QC: /share/apps/common/q-chem/5.2.1
QCAUX: /share/apps/common/q-chem/5.2.1/qcaux
QCPROG: /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s
QCPROG_S: /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s
PARALLEL: -DSERIAL
QCMPI: seq
#
# qchem directory setting
#
qcrun: qchem38265
QCSCRATCH: /mnt/beegfs/tmpdir
QCLOCALSCR:
QCTMPDIR: /mnt/beegfs/tmpdir
QCFILEPREF: /mnt/beegfs/tmpdir/qchem38265
QCSAVEDIR:
workdirs: /mnt/beegfs/tmpdir/qchem38265
workdir0: /mnt/beegfs/tmpdir/qchem38265
partmpdirs =
#
# parallel setting
#
invalid QCMPI (seq) option
QCRSH: ssh
QCMPI: seq
QCMPIRUN:
QCMACHINEFILE: /mnt/beegfs/tmpdir/qchem38265/hostfile
#
# env setting
#
exported envs: QC QCAUX QCSCRATCH QCRUNNAME QCFILEPREF QCPROG QCPROG_S GUIFILE
remove work dirs /mnt/beegfs/tmpdir/qchem38265.0 -- /mnt/beegfs/tmpdir/qchem38265.-1
rm -rf /mnt/beegfs/tmpdir/qchem38265

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$comment
SF-LC-wPBE08
$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 = LC-wPBE08
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 = 8
CIS_SINGLETS = TRUE
CIS_TRIPLETS = TRUE
RPA = FALSE
$end

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Running Job 1 of 1 CBD_sf_td_LC-wPBE08_avtz.inp
qchem CBD_sf_td_LC-wPBE08_avtz.inp_38258.0 /mnt/beegfs/tmpdir/qchem38258/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s CBD_sf_td_LC-wPBE08_avtz.inp_38258.0 /mnt/beegfs/tmpdir/qchem38258/
Welcome to Q-Chem
A Quantum Leap Into The Future Of Chemistry
Q-Chem 5.2, Q-Chem, Inc., Pleasanton, CA (2019)
Yihan Shao, Zhengting Gan, E. Epifanovsky, A. T. B. Gilbert, M. Wormit,
J. Kussmann, A. W. Lange, A. Behn, Jia Deng, Xintian Feng, D. Ghosh,
M. Goldey, P. R. Horn, L. D. Jacobson, I. Kaliman, T. Kus, A. Landau,
Jie Liu, E. I. Proynov, R. M. Richard, R. P. Steele, E. J. Sundstrom,
H. L. Woodcock III, P. M. Zimmerman, D. Zuev, B. Albrecht, E. Alguire,
S. A. Baeppler, D. Barton, Z. Benda, Y. A. Bernard, E. J. Berquist,
K. B. Bravaya, H. Burton, D. Casanova, Chun-Min Chang, Yunqing Chen,
A. Chien, K. D. Closser, M. P. Coons, S. Coriani, S. Dasgupta,
A. L. Dempwolff, M. Diedenhofen, Hainam Do, R. G. Edgar, Po-Tung Fang,
S. Faraji, S. Fatehi, Qingguo Feng, K. D. Fenk, J. Fosso-Tande,
J. Gayvert, Qinghui Ge, A. Ghysels, G. Gidofalvi, J. Gomes,
J. Gonthier, A. Gunina, D. Hait, M. W. D. Hanson-Heine,
P. H. P. Harbach, A. W. Hauser, M. F. Herbst, J. E. Herr,
E. G. Hohenstein, Z. C. Holden, Kerwin Hui, B. C. Huynh, T.-C. Jagau,
Hyunjun Ji, B. Kaduk, K. Khistyaev, Jaehoon Kim, P. Klunzinger, K. Koh,
D. Kosenkov, L. Koulias, T. Kowalczyk, C. M. Krauter, A. Kunitsa,
Ka Un Lao, A. Laurent, K. V. Lawler, Joonho Lee, D. Lefrancois,
S. Lehtola, D. S. Levine, Yi-Pei Li, You-Sheng Lin, Fenglai Liu,
E. Livshits, A. Luenser, P. Manohar, E. Mansoor, S. F. Manzer,
Shan-Ping Mao, Yuezhi Mao, N. Mardirossian, A. V. Marenich,
T. Markovich, L. A. Martinez-Martinez, S. A. Maurer, N. J. Mayhall,
S. C. McKenzie, J.-M. Mewes, P. Morgante, A. F. Morrison,
J. W. Mullinax, K. Nanda, T. S. Nguyen-Beck, R. Olivares-Amaya,
J. A. Parkhill, Zheng Pei, T. M. Perrine, F. Plasser, P. Pokhilko,
S. Prager, A. Prociuk, E. Ramos, D. R. Rehn, F. Rob, M. Scheurer,
M. Schneider, N. Sergueev, S. M. Sharada, S. Sharma, D. W. Small,
T. Stauch, T. Stein, Yu-Chuan Su, A. J. W. Thom, A. Tkatchenko,
T. Tsuchimochi, N. M. Tubman, L. Vogt, M. L. Vidal, O. Vydrov,
M. A. Watson, J. Wenzel, M. de Wergifosse, T. A. Wesolowski, A. White,
J. Witte, A. Yamada, Jun Yang, K. Yao, S. Yeganeh, S. R. Yost,
Zhi-Qiang You, A. Zech, Igor Ying Zhang, Xing Zhang, Yan Zhao,
Ying Zhu, B. R. Brooks, G. K. L. Chan, C. J. Cramer, M. S. Gordon,
W. J. Hehre, A. Klamt, M. W. Schmidt, C. D. Sherrill, D. G. Truhlar,
A. Aspuru-Guzik, R. Baer, A. T. Bell, N. A. Besley, Jeng-Da Chai,
A. E. DePrince, III, R. A. DiStasio Jr., A. Dreuw, B. D. Dunietz,
T. R. Furlani, Chao-Ping Hsu, Yousung Jung, Jing Kong, D. S. Lambrecht,
WanZhen Liang, C. Ochsenfeld, V. A. Rassolov, L. V. Slipchenko,
J. E. Subotnik, T. Van Voorhis, J. M. Herbert, A. I. Krylov,
P. M. W. Gill, M. Head-Gordon
Contributors to earlier versions of Q-Chem not listed above:
R. D. Adamson, B. Austin, J. Baker, G. J. O. Beran, K. Brandhorst,
S. T. Brown, E. F. C. Byrd, A. K. Chakraborty, C.-L. Cheng,
Siu Hung Chien, D. M. Chipman, D. L. Crittenden, H. Dachsel,
R. J. Doerksen, A. D. Dutoi, L. Fusti-Molnar, W. A. Goddard III,
A. Golubeva-Zadorozhnaya, S. R. Gwaltney, G. Hawkins, A. Heyden,
S. Hirata, G. Kedziora, F. J. Keil, C. Kelley, Jihan Kim, R. A. King,
R. Z. Khaliullin, P. P. Korambath, W. Kurlancheek, A. M. Lee, M. S. Lee,
S. V. Levchenko, Ching Yeh Lin, D. Liotard, R. C. Lochan, I. Lotan,
P. E. Maslen, N. Nair, D. P. O'Neill, D. Neuhauser, E. Neuscamman,
C. M. Oana, R. Olson, B. Peters, R. Peverati, P. A. Pieniazek,
Y. M. Rhee, J. Ritchie, M. A. Rohrdanz, E. Rosta, N. J. Russ,
H. F. Schaefer III, N. E. Schultz, N. Shenvi, A. C. Simmonett, A. Sodt,
D. Stuck, K. S. Thanthiriwatte, V. Vanovschi, Tao Wang, A. Warshel,
C. F. Williams, Q. Wu, X. Xu, W. Zhang
Please cite Q-Chem as follows:
Y. Shao et al., Mol. Phys. 113, 184-215 (2015)
DOI: 10.1080/00268976.2014.952696
Q-Chem 5.2.1 for Intel X86 EM64T Linux
Parts of Q-Chem use Armadillo 8.300.2 (Tropical Shenanigans).
http://arma.sourceforge.net/
Q-Chem begins on Tue Mar 23 07:09:26 2021
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem38258//
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-LC-wPBE08
$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 = LC-wPBE08
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 = 8
CIS_SINGLETS = TRUE
CIS_TRIPLETS = 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 D4h NOp = 16
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 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-12 yielded 4260 shell pairs
There are 38516 function pairs ( 51904 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
-----------------------------------------------------------------------
Exchange: wPBE + LR-HF Correlation: PBE
Using SG-1 standard quadrature grid
A unrestricted SCF calculation will be
performed using DIIS
SCF converges when DIIS error is below 1.0e-09
---------------------------------------
Cycle Energy DIIS error
---------------------------------------
1 -155.8427927328 1.19e-02
2 -154.5704321996 7.73e-04
3 -154.5923661875 3.76e-04
4 -154.5975312095 9.36e-05
5 -154.5979510043 1.01e-05
6 -154.5979609820 3.50e-06
7 -154.5979624200 1.12e-06
8 -154.5979626115 2.46e-07
9 -154.5979626240 3.46e-08
10 -154.5979626096 6.18e-09
11 -154.5979626177 1.57e-09
12 -154.5979626094 4.56e-09
13 -154.5979626027 2.45e-09
14 -154.5979626008 1.29e-09
15 -154.5979626144 6.98e-10 Convergence criterion met
---------------------------------------
SCF time: CPU 120.51s wall 120.00s
<S^2> = 2.007799712
SCF energy in the final basis set = -154.5979626144
Total energy in the final basis set = -154.5979626144
Spin-flip DFT calculation will be performed
CIS energy converged when residual is below 10e- 6
NRoots was altered as: 8 --> 10
---------------------------------------------------
Iter Rts Conv Rts Left Ttl Dev Max Dev
---------------------------------------------------
1 0 10 0.005150 0.000844
2 0 10 0.001645 0.000242
3 0 10 0.000538 0.000109
4 1 9 0.000231 0.000049
5 4 6 0.000080 0.000022
6 4 6 0.000050 0.000013
7 4 6 0.000034 0.000011
8 4 6 0.000019 0.000008
9 8 2 0.000007 0.000002
10 10 0 0.000005 0.000001 Roots Converged
---------------------------------------------------
---------------------------------------------------
SF-DFT Excitation Energies
(The first "excited" state might be the ground state)
---------------------------------------------------
Excited state 1: excitation energy (eV) = 1.1883
Total energy for state 1: -154.55429218 au
<S**2> : 0.0327
S( 1) --> S( 1) amplitude = -0.6842 alpha
S( 1) --> V( 10) amplitude = 0.1513 alpha
S( 2) --> S( 2) amplitude = 0.6842 alpha
S( 2) --> V( 11) amplitude = 0.1513 alpha
Excited state 2: excitation energy (eV) = 1.2465
Total energy for state 2: -154.55215577 au
<S**2> : 2.0124
S( 1) --> S( 1) amplitude = 0.6885 alpha
S( 2) --> S( 2) amplitude = 0.6885 alpha
Excited state 3: excitation energy (eV) = 1.7489
Total energy for state 3: -154.53369130 au
<S**2> : 0.0153
S( 1) --> S( 2) amplitude = 0.6896 alpha
S( 2) --> S( 1) amplitude = 0.6896 alpha
Excited state 4: excitation energy (eV) = 1.8467
Total energy for state 4: -154.53009647 au
<S**2> : 0.0118
S( 1) --> S( 2) amplitude = -0.6899 alpha
S( 2) --> S( 1) amplitude = 0.6899 alpha
Excited state 5: excitation energy (eV) = 5.5361
Total energy for state 5: -154.39451360 au
<S**2> : 1.0135
S( 2) --> V( 1) amplitude = 0.9098 alpha
S( 2) --> V( 16) amplitude = 0.3783 alpha
Excited state 6: excitation energy (eV) = 5.5361
Total energy for state 6: -154.39451360 au
<S**2> : 1.0135
S( 1) --> V( 1) amplitude = 0.9098 alpha
S( 1) --> V( 16) amplitude = 0.3783 alpha
Excited state 7: excitation energy (eV) = 5.8689
Total energy for state 7: -154.38228441 au
<S**2> : 1.0191
S( 1) --> V( 2) amplitude = -0.6104 alpha
S( 1) --> V( 7) amplitude = -0.2905 alpha
S( 2) --> V( 3) amplitude = 0.6104 alpha
S( 2) --> V( 8) amplitude = 0.2905 alpha
Excited state 8: excitation energy (eV) = 5.9696
Total energy for state 8: -154.37858266 au
<S**2> : 1.0128
S( 1) --> V( 2) amplitude = 0.6240 alpha
S( 1) --> V( 7) amplitude = 0.2635 alpha
S( 1) --> V( 14) amplitude = 0.1520 alpha
S( 2) --> V( 3) amplitude = 0.6240 alpha
S( 2) --> V( 8) amplitude = 0.2635 alpha
S( 2) --> V( 15) amplitude = 0.1520 alpha
Excited state 9: excitation energy (eV) = 6.0318
Total energy for state 9: -154.37629715 au
<S**2> : 1.0131
S( 1) --> V( 3) amplitude = 0.6096 alpha
S( 1) --> V( 8) amplitude = 0.3133 alpha
S( 2) --> V( 2) amplitude = -0.6096 alpha
S( 2) --> V( 7) amplitude = -0.3133 alpha
Excited state 10: excitation energy (eV) = 6.1328
Total energy for state 10: -154.37258599 au
<S**2> : 1.0087
S( 1) --> V( 3) amplitude = 0.6254 alpha
S( 1) --> V( 8) amplitude = 0.2860 alpha
S( 2) --> V( 2) amplitude = 0.6254 alpha
S( 2) --> V( 7) amplitude = 0.2860 alpha
---------------------------------------------------
SETman timing summary (seconds)
CPU time 453.83s
System time 0.00s
Wall time 458.01s
--------------------------------------------------------------
Orbital Energies (a.u.) and Symmetries
--------------------------------------------------------------
Alpha MOs, Unrestricted
-- Occupied --
-10.158 -10.157 -10.157 -10.157 -1.064 -0.814 -0.814 -0.670
1 A1g 1 Eu 1 Eu 1 B1g 2 A1g 2 Eu 2 Eu 3 A1g
-0.665 -0.548 -0.532 -0.492 -0.492 -0.304 -0.304
2 B1g 1 A2u 1 B2g 3 Eu 3 Eu 1 Eg 1 Eg
-- Virtual --
0.030 0.036 0.036 0.048 0.092 0.100 0.108 0.109
4 A1g 4 Eu 4 Eu 3 B1g 2 A2u 2 B2g 1 B2u 5 Eu
0.109 0.113 0.113 0.113 0.128 0.137 0.138 0.138
5 Eu 5 A1g 2 Eg 2 Eg 4 B1g 6 A1g 6 Eu 6 Eu
0.157 0.164 0.211 0.211 0.240 0.249 0.249 0.262
2 B2u 1 A2g 7 Eu 7 Eu 7 A1g 8 Eu 8 Eu 5 B1g
0.272 0.291 0.301 0.319 0.319 0.324 0.324 0.328
3 A2u 3 B2g 6 B1g 9 Eu 9 Eu 3 Eg 3 Eg 8 A1g
0.336 0.353 0.378 0.383 0.383 0.386 0.404 0.404
1 B1u 2 A2g 9 A1g 4 Eg 4 Eg 3 B2u 10 Eu 10 Eu
0.425 0.442 0.442 0.462 0.462 0.464 0.475 0.481
10 A1g 11 Eu 11 Eu 12 Eu 12 Eu 7 B1g 4 B2g 4 A2u
0.484 0.492 0.497 0.497 0.526 0.547 0.558 0.569
4 B2u 3 A2g 13 Eu 13 Eu 5 A2u 1 A1u 8 B1g 5 Eg
0.569 0.583 0.630 0.655 0.655 0.667 0.701 0.706
5 Eg 9 B1g 4 A2g 14 Eu 14 Eu 11 A1g 5 B2g 10 B1g
0.712 0.712 0.730 0.730 0.762 0.810 0.824 0.824
15 Eu 15 Eu 6 Eg 6 Eg 12 A1g 5 B2u 16 Eu 16 Eu
0.835 0.847 0.881 0.897 0.898 0.900 0.900 0.913
2 B1u 6 A2u 11 B1g 13 A1g 5 A2g 7 Eg 7 Eg 17 Eu
0.913 0.947 0.960 0.976 0.985 0.985 1.008 1.008
17 Eu 14 A1g 6 B2g 7 A2u 8 Eg 8 Eg 18 Eu 18 Eu
1.020 1.067 1.067 1.076 1.090 1.103 1.103 1.140
12 B1g 19 Eu 19 Eu 7 B2g 3 B1u 6 B2u 15 A1g 20 Eu
1.140 1.143 1.152 1.169 1.169 1.210 1.214 1.214
20 Eu 13 B1g 2 A1u 9 Eg 9 Eg 14 B1g 10 Eg 10 Eg
1.240 1.240 1.287 1.288 1.324 1.348 1.378 1.378
21 Eu 21 Eu 6 A2g 8 A2u 16 A1g 15 B1g 22 Eu 22 Eu
1.381 1.383 1.455 1.455 1.467 1.479 1.498 1.517
17 A1g 7 B2u 23 Eu 23 Eu 8 B2g 3 A1u 9 A2u 11 Eg
1.517 1.587 1.628 1.636 1.636 1.641 1.707 1.723
11 Eg 7 A2g 4 B1u 24 Eu 24 Eu 18 A1g 8 B2u 25 Eu
1.723 1.752 1.769 1.769 1.782 1.791 1.859 1.877
25 Eu 9 B2g 12 Eg 12 Eg 10 A2u 8 A2g 16 B1g 13 Eg
1.877 1.886 1.886 1.899 1.969 1.969 1.970 2.007
13 Eg 26 Eu 26 Eu 17 B1g 27 Eu 27 Eu 19 A1g 18 B1g
2.011 2.081 2.112 2.112 2.158 2.158 2.243 2.277
9 B2u 10 B2g 14 Eg 14 Eg 28 Eu 28 Eu 10 B2u 4 A1u
2.288 2.293 2.293 2.468 2.491 2.532 2.573 2.724
9 A2g 29 Eu 29 Eu 20 A1g 19 B1g 10 A2g 11 A2u 30 Eu
2.724 2.781 2.785 2.930 2.930 2.940 2.954 3.018
30 Eu 21 A1g 20 B1g 15 Eg 15 Eg 12 A2u 22 A1g 11 B2g
3.036 3.037 3.054 3.091 3.091 3.175 3.197 3.197
11 B2u 13 A2u 5 B1u 31 Eu 31 Eu 12 B2g 32 Eu 32 Eu
3.290 3.290 3.327 3.349 3.360 3.377 3.377 3.384
16 Eg 16 Eg 23 A1g 13 B2g 14 A2u 17 Eg 17 Eg 21 B1g
3.403 3.419 3.419 3.528 3.562 3.562 3.607 3.607
6 B1u 33 Eu 33 Eu 11 A2g 18 Eg 18 Eg 34 Eu 34 Eu
3.608 3.648 3.709 3.726 3.729 3.729 3.734 3.734
24 A1g 22 B1g 12 B2u 25 A1g 19 Eg 19 Eg 35 Eu 35 Eu
3.759 3.811 3.811 3.843 3.899 3.906 3.972 3.979
5 A1u 36 Eu 36 Eu 26 A1g 23 B1g 14 B2g 12 A2g 20 Eg
3.979 4.026 4.026 4.103 4.103 4.118 4.151 4.152
20 Eg 37 Eu 37 Eu 38 Eu 38 Eu 7 B1u 13 B2u 6 A1u
4.265 4.349 4.349 4.367 4.367 4.421 4.433 4.444
24 B1g 39 Eu 39 Eu 40 Eu 40 Eu 25 B1g 14 B2u 13 A2g
4.545 4.545 4.584 4.645 4.770 4.770 4.790 4.848
21 Eg 21 Eg 27 A1g 15 A2u 22 Eg 22 Eg 15 B2g 26 B1g
4.861 4.863 4.914 4.937 4.937 5.139 5.149 5.259
15 B2u 16 A2u 7 A1u 41 Eu 41 Eu 27 B1g 28 A1g 14 A2g
5.304 5.304 5.423 5.423 5.550 5.641 5.678 5.678
23 Eg 23 Eg 42 Eu 42 Eu 16 B2g 15 A2g 43 Eu 43 Eu
5.747 5.976 6.033 6.033 6.211 6.644 6.644 6.877
29 A1g 16 B2u 44 Eu 44 Eu 28 B1g 45 Eu 45 Eu 16 A2g
7.393 14.222 15.005 16.396 16.396
29 B1g 30 A1g 30 B1g 46 Eu 46 Eu
Beta MOs, Unrestricted
-- Occupied --
-10.151 -10.150 -10.150 -10.150 -1.040 -0.783 -0.783 -0.661
1 A1g 1 Eu 1 Eu 1 B1g 2 A1g 2 Eu 2 Eu 3 A1g
-0.649 -0.520 -0.484 -0.484 -0.433
2 B1g 1 B2g 3 Eu 3 Eu 1 A2u
-- Virtual --
0.023 0.023 0.031 0.036 0.036 0.048 0.095 0.101
1 Eg 1 Eg 4 A1g 4 Eu 4 Eu 3 B1g 2 A2u 2 B2g
0.110 0.110 0.114 0.123 0.123 0.129 0.130 0.139
5 Eu 5 Eu 5 A1g 2 Eg 2 Eg 4 B1g 1 B2u 6 Eu
0.139 0.139 0.164 0.215 0.215 0.235 0.246 0.257
6 Eu 6 A1g 1 A2g 7 Eu 7 Eu 2 B2u 7 A1g 8 Eu
0.257 0.267 0.277 0.292 0.304 0.321 0.321 0.332
8 Eu 5 B1g 3 A2u 3 B2g 6 B1g 9 Eu 9 Eu 3 Eg
0.332 0.332 0.352 0.355 0.382 0.393 0.393 0.407
3 Eg 8 A1g 1 B1u 2 A2g 9 A1g 4 Eg 4 Eg 3 B2u
0.411 0.411 0.427 0.449 0.449 0.473 0.473 0.476
10 Eu 10 Eu 10 A1g 11 Eu 11 Eu 12 Eu 12 Eu 7 B1g
0.477 0.490 0.494 0.498 0.501 0.501 0.541 0.548
4 B2g 4 B2u 4 A2u 3 A2g 13 Eu 13 Eu 5 A2u 1 A1u
0.566 0.581 0.581 0.587 0.632 0.657 0.657 0.670
8 B1g 5 Eg 5 Eg 9 B1g 4 A2g 14 Eu 14 Eu 11 A1g
0.704 0.712 0.716 0.716 0.746 0.746 0.769 0.827
5 B2g 10 B1g 15 Eu 15 Eu 6 Eg 6 Eg 12 A1g 5 B2u
0.829 0.829 0.860 0.870 0.896 0.901 0.906 0.907
16 Eu 16 Eu 6 A2u 2 B1u 11 B1g 5 A2g 13 A1g 7 Eg
0.907 0.916 0.916 0.951 0.973 0.989 0.999 0.999
7 Eg 17 Eu 17 Eu 14 A1g 6 B2g 7 A2u 8 Eg 8 Eg
1.022 1.022 1.028 1.077 1.077 1.079 1.095 1.108
18 Eu 18 Eu 12 B1g 19 Eu 19 Eu 7 B2g 3 B1u 15 A1g
1.114 1.144 1.144 1.144 1.159 1.188 1.188 1.219
6 B2u 13 B1g 20 Eu 20 Eu 2 A1u 9 Eg 9 Eg 14 B1g
1.226 1.226 1.243 1.243 1.291 1.305 1.330 1.352
10 Eg 10 Eg 21 Eu 21 Eu 6 A2g 8 A2u 16 A1g 15 B1g
1.385 1.385 1.389 1.396 1.462 1.462 1.475 1.490
22 Eu 22 Eu 17 A1g 7 B2u 23 Eu 23 Eu 8 B2g 3 A1u
1.510 1.545 1.545 1.591 1.646 1.649 1.649 1.654
9 A2u 11 Eg 11 Eg 7 A2g 4 B1u 24 Eu 24 Eu 18 A1g
1.728 1.737 1.737 1.757 1.786 1.786 1.806 1.806
8 B2u 25 Eu 25 Eu 9 B2g 12 Eg 12 Eg 8 A2g 10 A2u
1.875 1.891 1.891 1.898 1.898 1.914 1.978 1.985
16 B1g 26 Eu 26 Eu 13 Eg 13 Eg 17 B1g 19 A1g 27 Eu
1.985 2.017 2.023 2.091 2.129 2.129 2.164 2.164
27 Eu 18 B1g 9 B2u 10 B2g 14 Eg 14 Eg 28 Eu 28 Eu
2.262 2.290 2.302 2.302 2.308 2.493 2.503 2.536
10 B2u 9 A2g 29 Eu 29 Eu 4 A1u 20 A1g 19 B1g 10 A2g
2.604 2.740 2.740 2.790 2.797 2.964 2.968 2.968
11 A2u 30 Eu 30 Eu 21 A1g 20 B1g 12 A2u 15 Eg 15 Eg
2.971 3.038 3.057 3.073 3.081 3.099 3.099 3.189
22 A1g 11 B2g 13 A2u 11 B2u 5 B1u 31 Eu 31 Eu 12 B2g
3.216 3.216 3.315 3.315 3.337 3.353 3.390 3.393
32 Eu 32 Eu 16 Eg 16 Eg 23 A1g 13 B2g 14 A2u 21 B1g
3.399 3.399 3.425 3.445 3.445 3.541 3.584 3.584
17 Eg 17 Eg 6 B1u 33 Eu 33 Eu 11 A2g 18 Eg 18 Eg
3.622 3.623 3.623 3.675 3.738 3.741 3.753 3.753
24 A1g 34 Eu 34 Eu 22 B1g 12 B2u 25 A1g 35 Eu 35 Eu
3.754 3.754 3.771 3.825 3.825 3.851 3.913 3.915
19 Eg 19 Eg 5 A1u 36 Eu 36 Eu 26 A1g 14 B2g 23 B1g
4.000 4.007 4.007 4.029 4.029 4.109 4.109 4.131
12 A2g 20 Eg 20 Eg 37 Eu 37 Eu 38 Eu 38 Eu 7 B1u
4.176 4.186 4.285 4.354 4.354 4.383 4.383 4.433
13 B2u 6 A1u 24 B1g 39 Eu 39 Eu 40 Eu 40 Eu 25 B1g
4.447 4.467 4.566 4.566 4.593 4.651 4.777 4.777
13 A2g 14 B2u 21 Eg 21 Eg 27 A1g 15 A2u 22 Eg 22 Eg
4.792 4.854 4.866 4.878 4.937 4.937 4.939 5.154
15 B2g 26 B1g 15 B2u 16 A2u 41 Eu 41 Eu 7 A1u 28 A1g
5.155 5.257 5.320 5.320 5.429 5.429 5.552 5.647
27 B1g 14 A2g 23 Eg 23 Eg 42 Eu 42 Eu 16 B2g 15 A2g
5.682 5.682 5.752 5.996 6.041 6.041 6.215 6.649
43 Eu 43 Eu 29 A1g 16 B2u 44 Eu 44 Eu 28 B1g 45 Eu
6.649 6.882 7.398 14.234 15.017 16.407 16.407
45 Eu 16 A2g 29 B1g 30 A1g 30 B1g 46 Eu 46 Eu
--------------------------------------------------------------
Ground-State Mulliken Net Atomic Charges
Atom Charge (a.u.) Spin (a.u.)
--------------------------------------------------------
1 C -0.487695 0.517208
2 C -0.487695 0.517208
3 C -0.487695 0.517208
4 C -0.487695 0.517208
5 H 0.487695 -0.017208
6 H 0.487695 -0.017208
7 H 0.487695 -0.017208
8 H 0.487695 -0.017208
--------------------------------------------------------
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 -21.3161 XY -0.0000 YY -21.3161
XZ 0.0000 YZ 0.0000 ZZ -26.9128
Octopole Moments (Debye-Ang^2)
XXX 0.0000 XXY 0.0000 XYY 0.0000
YYY 0.0000 XXZ -0.0000 XYZ -0.0000
YYZ -0.0000 XZZ 0.0000 YZZ -0.0000
ZZZ -0.0000
Hexadecapole Moments (Debye-Ang^3)
XXXX -106.3870 XXXY -0.0000 XXYY -45.1559
XYYY -0.0000 YYYY -106.3870 XXXZ 0.0000
XXYZ -0.0000 XYYZ 0.0000 YYYZ 0.0000
XXZZ -29.7931 XYZZ -0.0000 YYZZ -29.7931
XZZZ -0.0000 YZZZ 0.0000 ZZZZ -32.7185
-----------------------------------------------------------------
Archival summary:
1\1\compute-3-0.local\SP\ProcedureUnspecified\BasisUnspecified\44(3)\emonino\TueMar2307:19:062021TueMar2307:19:062021\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\\\@
Total job time: 579.91s(wall), 575.24s(cpu)
Tue Mar 23 07:19:06 2021
*************************************************************
* *
* Thank you very much for using Q-Chem. Have a nice day. *
* *
*************************************************************

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#!/bin/bash
#SBATCH --job-name=SF-LC-wPBE08
#SBATCH --nodes=1
#SBATCH -n 8
#SBATCH -p q-chem
#SBATCH --mem=20000
qchem CBD_sf_td_LC-wPBE08_avtz.inp CBD_sf_td_LC-wPBE08_avtz.log

49
D4h/spin-flip/SF-TDDFT/LC-wPBE08/AVTZ/slurm-1157726.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/D4h/spin-flip/SF-TDDFT/LC-wPBE08/AVTZ
input file: CBD_sf_td_LC-wPBE08_avtz.inp
output file: CBD_sf_td_LC-wPBE08_avtz.log
nprocs : 0
nthreads : 1
#
# qchem installation setting
#
QC: /share/apps/common/q-chem/5.2.1
QCAUX: /share/apps/common/q-chem/5.2.1/qcaux
QCPROG: /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s
QCPROG_S: /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s
PARALLEL: -DSERIAL
QCMPI: seq
#
# qchem directory setting
#
qcrun: qchem38258
QCSCRATCH: /mnt/beegfs/tmpdir
QCLOCALSCR:
QCTMPDIR: /mnt/beegfs/tmpdir
QCFILEPREF: /mnt/beegfs/tmpdir/qchem38258
QCSAVEDIR:
workdirs: /mnt/beegfs/tmpdir/qchem38258
workdir0: /mnt/beegfs/tmpdir/qchem38258
partmpdirs =
#
# parallel setting
#
invalid QCMPI (seq) option
QCRSH: ssh
QCMPI: seq
QCMPIRUN:
QCMACHINEFILE: /mnt/beegfs/tmpdir/qchem38258/hostfile
#
# env setting
#
exported envs: QC QCAUX QCSCRATCH QCRUNNAME QCFILEPREF QCPROG QCPROG_S GUIFILE
remove work dirs /mnt/beegfs/tmpdir/qchem38258.0 -- /mnt/beegfs/tmpdir/qchem38258.-1
rm -rf /mnt/beegfs/tmpdir/qchem38258

31
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$comment
SF-M11
$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 = M11
BASIS = 6-31+G*
PURECART = 1111
SCF_CONVERGENCE = 9
THRESH = 12
MAX_SCF_CYCLES = 100
MAX_CIS_CYCLES = 100
SPIN_FLIP = TRUE
UNRESTRICTED = TRUE
CIS_N_ROOTS = 8
CIS_SINGLETS = TRUE
CIS_TRIPLETS = TRUE
RPA = FALSE
$end

403
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Running Job 1 of 1 CBD_sf_td_M11_6_31G_d.inp
qchem CBD_sf_td_M11_6_31G_d.inp_33491.0 /mnt/beegfs/tmpdir/qchem33491/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s CBD_sf_td_M11_6_31G_d.inp_33491.0 /mnt/beegfs/tmpdir/qchem33491/
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 22 16:58:28 2021
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem33491//
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-M11
$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 = M11
BASIS = 6-31+G*
PURECART = 1111
SCF_CONVERGENCE = 9
THRESH = 12
MAX_SCF_CYCLES = 100
MAX_CIS_CYCLES = 100
SPIN_FLIP = TRUE
UNRESTRICTED = TRUE
CIS_N_ROOTS = 8
CIS_SINGLETS = TRUE
CIS_TRIPLETS = 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 D4h NOp = 16
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 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-12 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
-----------------------------------------------------------------------
Exchange: 0.4280 Hartree-Fock + 1.0000 M11 + LR-HF
Correlation: 1.0000 M11
Using SG-3 standard quadrature grid
A unrestricted SCF calculation will be
performed using DIIS
SCF converges when DIIS error is below 1.0e-09
---------------------------------------
Cycle Energy DIIS error
---------------------------------------
1 -155.7935973335 4.03e-02
2 -154.5364888478 2.20e-03
3 -154.5534352616 1.09e-03
4 -154.5573717158 2.63e-04
5 -154.5576707401 2.24e-05
6 -154.5576750750 4.89e-06
7 -154.5576752883 1.13e-06
8 -154.5576752997 2.47e-07
9 -154.5576753007 2.91e-08
10 -154.5576753007 4.38e-09
11 -154.5576753015 5.80e-10 Convergence criterion met
---------------------------------------
SCF time: CPU 30.05s wall 30.00s
<S^2> = 2.003792469
SCF energy in the final basis set = -154.5576753015
Total energy in the final basis set = -154.5576753015
Spin-flip DFT calculation will be performed
CIS energy converged when residual is below 10e- 6
---------------------------------------------------
Iter Rts Conv Rts Left Ttl Dev Max Dev
---------------------------------------------------
1 0 8 0.009135 0.002061
2 0 8 0.002229 0.000375
3 0 8 0.000419 0.000096
4 0 8 0.000100 0.000026
5 4 4 0.000032 0.000012
6 4 4 0.000019 0.000009
7 5 3 0.000009 0.000003
8 7 1 0.000006 0.000001
9 8 0 0.000005 0.000001 Roots Converged
---------------------------------------------------
---------------------------------------------------
SF-DFT Excitation Energies
(The first "excited" state might be the ground state)
---------------------------------------------------
Excited state 1: excitation energy (eV) = -0.1361
Total energy for state 1: -154.56267867 au
<S**2> : 0.0416
S( 1) --> S( 1) amplitude = 0.6565 alpha
S( 1) --> V( 8) amplitude = 0.2420 alpha
S( 2) --> S( 2) amplitude = -0.6565 alpha
S( 2) --> V( 9) amplitude = -0.2420 alpha
Excited state 2: excitation energy (eV) = -0.0343
Total energy for state 2: -154.55893557 au
<S**2> : 2.0087
S( 1) --> S( 1) amplitude = 0.6638 alpha
S( 1) --> V( 8) amplitude = 0.2405 alpha
S( 2) --> S( 2) amplitude = 0.6638 alpha
S( 2) --> V( 9) amplitude = 0.2405 alpha
Excited state 3: excitation energy (eV) = 1.1004
Total energy for state 3: -154.51723685 au
<S**2> : 0.0139
S( 1) --> S( 2) amplitude = 0.6774 alpha
S( 1) --> V( 9) amplitude = 0.2014 alpha
S( 2) --> S( 1) amplitude = 0.6774 alpha
S( 2) --> V( 8) amplitude = 0.2014 alpha
Excited state 4: excitation energy (eV) = 1.2378
Total energy for state 4: -154.51218680 au
<S**2> : 0.0137
S( 1) --> S( 2) amplitude = -0.6783 alpha
S( 1) --> V( 9) amplitude = -0.1989 alpha
S( 2) --> S( 1) amplitude = 0.6783 alpha
S( 2) --> V( 8) amplitude = 0.1989 alpha
Excited state 5: excitation energy (eV) = 4.1570
Total energy for state 5: -154.40490992 au
<S**2> : 1.0157
S( 1) --> V( 1) amplitude = 0.6920 alpha
S( 2) --> V( 2) amplitude = 0.6920 alpha
Excited state 6: excitation energy (eV) = 4.2598
Total energy for state 6: -154.40113197 au
<S**2> : 1.0088
S( 1) --> V( 1) amplitude = 0.6954 alpha
S( 2) --> V( 2) amplitude = -0.6954 alpha
Excited state 7: excitation energy (eV) = 4.3395
Total energy for state 7: -154.39820023 au
<S**2> : 1.0092
S( 1) --> V( 2) amplitude = 0.6890 alpha
S( 2) --> V( 1) amplitude = 0.6890 alpha
Excited state 8: excitation energy (eV) = 4.4416
Total energy for state 8: -154.39444927 au
<S**2> : 1.0045
S( 1) --> V( 2) amplitude = -0.6935 alpha
S( 2) --> V( 1) amplitude = 0.6935 alpha
---------------------------------------------------
SETman timing summary (seconds)
CPU time 5.70s
System time 0.00s
Wall time 6.09s
--------------------------------------------------------------
Orbital Energies (a.u.) and Symmetries
--------------------------------------------------------------
Alpha MOs, Unrestricted
-- Occupied --
-10.459 -10.459 -10.459 -10.458 -1.038 -0.785 -0.785 -0.652
1 A1g 1 Eu 1 Eu 1 B1g 2 A1g 2 Eu 2 Eu 3 A1g
-0.645 -0.513 -0.510 -0.474 -0.474 -0.278 -0.278
2 B1g 1 A2u 1 B2g 3 Eu 3 Eu 1 Eg 1 Eg
-- Virtual --
0.036 0.036 0.044 0.052 0.096 0.099 0.106 0.120
4 Eu 4 Eu 4 A1g 3 B1g 2 B2g 2 A2u 1 B2u 5 Eu
0.120 0.128 0.128 0.144 0.166 0.190 0.219 0.219
5 Eu 2 Eg 2 Eg 5 A1g 1 A2g 2 B2u 6 Eu 6 Eu
0.254 0.280 0.305 0.305 0.334 0.378 0.378 0.420
4 B1g 6 A1g 7 Eu 7 Eu 5 B1g 8 Eu 8 Eu 2 A2g
0.673 0.692 0.760 0.773 0.774 0.774 0.805 0.805
3 B2g 6 B1g 3 A2u 7 A1g 3 Eg 3 Eg 9 Eu 9 Eu
0.823 0.897 0.925 0.994 0.994 0.995 1.113 1.114
3 B2u 8 A1g 3 A2g 10 Eu 10 Eu 7 B1g 9 A1g 11 Eu
1.114 1.321 1.341 1.341 1.400 1.420 1.632 1.632
11 Eu 8 B1g 12 Eu 12 Eu 4 A2u 1 B1u 4 Eg 4 Eg
1.728 1.753 1.964 2.072 2.075 2.075 2.261 2.261
9 B1g 10 A1g 4 B2g 11 A1g 13 Eu 13 Eu 5 Eg 5 Eg
2.380 2.508 2.532 2.532 2.740 2.742 2.742 3.043
1 A1u 4 B2u 14 Eu 14 Eu 10 B1g 15 Eu 15 Eu 4 A2g
3.134
11 B1g
Beta MOs, Unrestricted
-- Occupied --
-10.450 -10.449 -10.449 -10.449 -1.011 -0.753 -0.753 -0.639
1 A1g 1 Eu 1 Eu 1 B1g 2 A1g 2 Eu 2 Eu 3 A1g
-0.625 -0.492 -0.457 -0.457 -0.422
2 B1g 1 B2g 3 Eu 3 Eu 1 A2u
-- Virtual --
-0.000 -0.000 0.021 0.021 0.025 0.042 0.063 0.078
1 Eg 1 Eg 4 Eu 4 Eu 4 A1g 3 B1g 2 A2u 2 B2g
0.093 0.103 0.103 0.105 0.105 0.131 0.153 0.197
1 B2u 2 Eg 2 Eg 5 Eu 5 Eu 5 A1g 1 A2g 6 Eu
0.197 0.230 0.250 0.271 0.308 0.308 0.323 0.373
6 Eu 4 B1g 2 B2u 6 A1g 7 Eu 7 Eu 5 B1g 8 Eu
0.373 0.417 0.676 0.695 0.769 0.795 0.795 0.805
8 Eu 2 A2g 3 B2g 6 B1g 7 A1g 9 Eu 9 Eu 3 A2u
0.824 0.824 0.870 0.904 0.913 0.981 0.983 0.983
3 Eg 3 Eg 3 B2u 8 A1g 3 A2g 7 B1g 10 Eu 10 Eu
1.104 1.121 1.121 1.297 1.335 1.335 1.418 1.451
9 A1g 11 Eu 11 Eu 8 B1g 12 Eu 12 Eu 4 A2u 1 B1u
1.653 1.653 1.710 1.733 1.952 2.093 2.093 2.119
4 Eg 4 Eg 10 A1g 9 B1g 4 B2g 13 Eu 13 Eu 11 A1g
2.291 2.291 2.419 2.484 2.484 2.526 2.733 2.733
5 Eg 5 Eg 1 A1u 14 Eu 14 Eu 4 B2u 15 Eu 15 Eu
2.783 2.950 3.114
10 B1g 4 A2g 11 B1g
--------------------------------------------------------------
Ground-State Mulliken Net Atomic Charges
Atom Charge (a.u.) Spin (a.u.)
--------------------------------------------------------
1 C -0.214050 0.529581
2 C -0.214050 0.529581
3 C -0.214050 0.529581
4 C -0.214050 0.529581
5 H 0.214050 -0.029581
6 H 0.214050 -0.029581
7 H 0.214050 -0.029581
8 H 0.214050 -0.029581
--------------------------------------------------------
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 -21.4995 XY 0.0000 YY -21.4995
XZ 0.0000 YZ 0.0000 ZZ -27.3925
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 -108.8456 XXXY 0.0000 XXYY -45.7079
XYYY 0.0000 YYYY -108.8456 XXXZ 0.0000
XXYZ 0.0000 XYYZ -0.0000 YYYZ 0.0000
XXZZ -30.8830 XYZZ 0.0000 YYZZ -30.8830
XZZZ 0.0000 YZZZ 0.0000 ZZZZ -35.3719
-----------------------------------------------------------------
Archival summary:
1\1\compute-3-0.local\SP\ProcedureUnspecified\6-31+G*\44(3)\emonino\MonMar2216:59:052021MonMar2216:59:052021\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\\\@
Total job time: 36.70s(wall), 35.88s(cpu)
Mon Mar 22 16:59:05 2021
*************************************************************
* *
* Thank you very much for using Q-Chem. Have a nice day. *
* *
*************************************************************

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#!/bin/bash
#SBATCH --job-name=SF-M11
#SBATCH --nodes=1
#SBATCH -n 8
#SBATCH -p q-chem
#SBATCH --mem=20000
qchem CBD_sf_td_M11_6_31G_d.inp CBD_sf_td_M11_6_31G_d.log

49
D4h/spin-flip/SF-TDDFT/M11/6-31+G_d/slurm-1157684.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/D4h/spin-flip/SF-TDDFT/M11/6-31+G_d
input file: CBD_sf_td_M11_6_31G_d.inp
output file: CBD_sf_td_M11_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: qchem33491
QCSCRATCH: /mnt/beegfs/tmpdir
QCLOCALSCR:
QCTMPDIR: /mnt/beegfs/tmpdir
QCFILEPREF: /mnt/beegfs/tmpdir/qchem33491
QCSAVEDIR:
workdirs: /mnt/beegfs/tmpdir/qchem33491
workdir0: /mnt/beegfs/tmpdir/qchem33491
partmpdirs =
#
# parallel setting
#
invalid QCMPI (seq) option
QCRSH: ssh
QCMPI: seq
QCMPIRUN:
QCMACHINEFILE: /mnt/beegfs/tmpdir/qchem33491/hostfile
#
# env setting
#
exported envs: QC QCAUX QCSCRATCH QCRUNNAME QCFILEPREF QCPROG QCPROG_S GUIFILE
remove work dirs /mnt/beegfs/tmpdir/qchem33491.0 -- /mnt/beegfs/tmpdir/qchem33491.-1
rm -rf /mnt/beegfs/tmpdir/qchem33491

30
D4h/spin-flip/SF-TDDFT/M11/AVDZ/CBD_sf_td_M11_avdz.inp Normal file
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$comment
SF-M11
$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 = M11
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 = 8
CIS_SINGLETS = TRUE
CIS_TRIPLETS = TRUE
RPA = FALSE
$end

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Running Job 1 of 1 CBD_sf_td_M11_avdz.inp
qchem CBD_sf_td_M11_avdz.inp_33640.0 /mnt/beegfs/tmpdir/qchem33640/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s CBD_sf_td_M11_avdz.inp_33640.0 /mnt/beegfs/tmpdir/qchem33640/
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,
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T. Markovich, L. A. Martinez-Martinez, S. A. Maurer, N. J. Mayhall,
S. C. McKenzie, J.-M. Mewes, P. Morgante, A. F. Morrison,
J. W. Mullinax, K. Nanda, T. S. Nguyen-Beck, R. Olivares-Amaya,
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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,
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 22 16:58:29 2021
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem33640//
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-M11
$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 = M11
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 = 8
CIS_SINGLETS = TRUE
CIS_TRIPLETS = 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 D4h NOp = 16
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-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) 1.439248
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-12 yielded 1596 shell pairs
There are 8396 function pairs ( 9496 Cartesian)
Smallest overlap matrix eigenvalue = 1.01E-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
-----------------------------------------------------------------------
Exchange: 0.4280 Hartree-Fock + 1.0000 M11 + LR-HF
Correlation: 1.0000 M11
Using SG-3 standard quadrature grid
A unrestricted SCF calculation will be
performed using DIIS
SCF converges when DIIS error is below 1.0e-09
---------------------------------------
Cycle Energy DIIS error
---------------------------------------
1 -155.8639367374 2.61e-02
2 -154.5465341776 1.65e-03
3 -154.5669438789 9.28e-04
4 -154.5742036667 1.67e-04
5 -154.5745312528 1.36e-05
6 -154.5745352942 3.18e-06
7 -154.5745355209 7.03e-07
8 -154.5745355319 1.60e-07
9 -154.5745355340 2.09e-08
10 -154.5745355338 3.47e-09
11 -154.5745355334 5.22e-10 Convergence criterion met
---------------------------------------
SCF time: CPU 60.28s wall 60.00s
<S^2> = 2.004487379
SCF energy in the final basis set = -154.5745355334
Total energy in the final basis set = -154.5745355334
Spin-flip DFT calculation will be performed
CIS energy converged when residual is below 10e- 6
NRoots was altered as: 8 --> 10
---------------------------------------------------
Iter Rts Conv Rts Left Ttl Dev Max Dev
---------------------------------------------------
1 0 10 0.008311 0.001588
2 0 10 0.002090 0.000309
3 0 10 0.000478 0.000071
4 0 10 0.000137 0.000029
5 4 6 0.000035 0.000008
6 5 5 0.000017 0.000004
7 6 4 0.000010 0.000002
8 10 0 0.000006 0.000001 Roots Converged
---------------------------------------------------
---------------------------------------------------
SF-DFT Excitation Energies
(The first "excited" state might be the ground state)
---------------------------------------------------
Excited state 1: excitation energy (eV) = -0.1157
Total energy for state 1: -154.57878636 au
<S**2> : 0.0425
S( 1) --> V( 2) amplitude = 0.6427 alpha
S( 1) --> V( 9) amplitude = -0.2739 alpha
S( 2) --> V( 3) amplitude = -0.6427 alpha
S( 2) --> V( 10) amplitude = 0.2739 alpha
Excited state 2: excitation energy (eV) = -0.0289
Total energy for state 2: -154.57559688 au
<S**2> : 2.0111
S( 1) --> V( 2) amplitude = 0.6499 alpha
S( 1) --> V( 9) amplitude = -0.2731 alpha
S( 2) --> V( 3) amplitude = 0.6499 alpha
S( 2) --> V( 10) amplitude = -0.2731 alpha
Excited state 3: excitation energy (eV) = 1.0806
Total energy for state 3: -154.53482477 au
<S**2> : 0.0166
S( 1) --> V( 3) amplitude = 0.6648 alpha
S( 1) --> V( 10) amplitude = -0.2367 alpha
S( 2) --> V( 2) amplitude = 0.6648 alpha
S( 2) --> V( 9) amplitude = -0.2367 alpha
Excited state 4: excitation energy (eV) = 1.2461
Total energy for state 4: -154.52874074 au
<S**2> : 0.0138
S( 1) --> V( 3) amplitude = -0.6663 alpha
S( 1) --> V( 10) amplitude = 0.2344 alpha
S( 2) --> V( 2) amplitude = 0.6663 alpha
S( 2) --> V( 9) amplitude = -0.2344 alpha
Excited state 5: excitation energy (eV) = 3.4300
Total energy for state 5: -154.44848509 au
<S**2> : 1.0088
S( 2) --> S( 1) amplitude = 0.9660 alpha
S( 2) --> V( 17) amplitude = 0.2173 alpha
Excited state 6: excitation energy (eV) = 3.4300
Total energy for state 6: -154.44848509 au
<S**2> : 1.0088
S( 1) --> S( 1) amplitude = 0.9660 alpha
S( 1) --> V( 17) amplitude = 0.2173 alpha
Excited state 7: excitation energy (eV) = 3.8558
Total energy for state 7: -154.43283850 au
<S**2> : 1.0141
S( 1) --> S( 2) amplitude = -0.6728 alpha
S( 2) --> V( 1) amplitude = 0.6728 alpha
Excited state 8: excitation energy (eV) = 3.9410
Total energy for state 8: -154.42970491 au
<S**2> : 1.0083
S( 1) --> S( 2) amplitude = 0.6784 alpha
S( 2) --> V( 1) amplitude = 0.6784 alpha
Excited state 9: excitation energy (eV) = 4.0129
Total energy for state 9: -154.42706555 au
<S**2> : 1.0084
S( 1) --> V( 1) amplitude = 0.6729 alpha
S( 1) --> V( 8) amplitude = 0.1652 alpha
S( 2) --> S( 2) amplitude = -0.6729 alpha
S( 2) --> V( 7) amplitude = 0.1652 alpha
Excited state 10: excitation energy (eV) = 4.0946
Total energy for state 10: -154.42406121 au
<S**2> : 1.0050
S( 1) --> V( 1) amplitude = 0.6791 alpha
S( 2) --> S( 2) amplitude = 0.6791 alpha
---------------------------------------------------
SETman timing summary (seconds)
CPU time 41.40s
System time 0.00s
Wall time 42.77s
--------------------------------------------------------------
Orbital Energies (a.u.) and Symmetries
--------------------------------------------------------------
Alpha MOs, Unrestricted
-- Occupied --
-10.461 -10.461 -10.461 -10.460 -1.038 -0.785 -0.785 -0.651
1 A1g 1 Eu 1 Eu 1 B1g 2 A1g 2 Eu 2 Eu 3 A1g
-0.644 -0.514 -0.510 -0.472 -0.472 -0.279 -0.279
2 B1g 1 A2u 1 B2g 3 Eu 3 Eu 1 Eg 1 Eg
-- Virtual --
0.001 0.008 0.008 0.024 0.076 0.081 0.088 0.088
4 A1g 4 Eu 4 Eu 3 B1g 2 B2g 2 A2u 5 Eu 5 Eu
0.097 0.099 0.104 0.104 0.124 0.128 0.128 0.141
5 A1g 1 B2u 2 Eg 2 Eg 4 B1g 6 Eu 6 Eu 1 A2g
0.150 0.162 0.217 0.217 0.257 0.275 0.275 0.291
6 A1g 2 B2u 7 Eu 7 Eu 7 A1g 8 Eu 8 Eu 5 B1g
0.316 0.345 0.362 0.362 0.369 0.378 0.402 0.409
6 B1g 3 A2u 9 Eu 9 Eu 2 A2g 3 B2g 8 A1g 3 Eg
0.409 0.426 0.463 0.473 0.479 0.479 0.519 0.519
3 Eg 1 B1u 3 B2u 9 A1g 10 Eu 10 Eu 11 Eu 11 Eu
0.537 0.558 0.558 0.558 0.577 0.580 0.580 0.612
3 A2g 4 Eg 4 Eg 10 A1g 7 B1g 12 Eu 12 Eu 4 A2u
0.635 0.649 0.673 0.673 0.705 0.755 0.755 0.755
8 B1g 4 B2g 13 Eu 13 Eu 5 A2u 5 Eg 5 Eg 9 B1g
0.768 0.776 0.902 0.906 0.906 0.922 0.922 0.940
1 A1u 4 B2u 4 A2g 14 Eu 14 Eu 6 Eg 6 Eg 10 B1g
0.984 0.984 1.053 1.170 1.173 1.194 1.235 1.299
15 Eu 15 Eu 11 A1g 11 B1g 12 A1g 5 B2g 5 B2u 2 B1u
1.345 1.354 1.354 1.417 1.462 1.462 1.509 1.548
6 A2u 16 Eu 16 Eu 13 A1g 17 Eu 17 Eu 6 B2g 5 A2g
1.563 1.571 1.590 1.590 1.672 1.672 1.707 1.707
14 A1g 12 B1g 7 Eg 7 Eg 18 Eu 18 Eu 8 Eg 8 Eg
1.766 1.845 1.879 1.879 1.982 2.009 2.055 2.094
6 B2u 7 A2u 19 Eu 19 Eu 6 A2g 13 B1g 2 A1u 20 Eu
2.094 2.098 2.119 2.119 2.163 2.392 2.490 2.502
20 Eu 15 A1g 9 Eg 9 Eg 7 B2g 14 B1g 7 B2u 21 Eu
2.502 2.526 2.597 2.597 2.786 3.224 3.415 3.415
21 Eu 16 A1g 22 Eu 22 Eu 7 A2g 15 B1g 23 Eu 23 Eu
4.165
16 B1g
Beta MOs, Unrestricted
-- Occupied --
-10.452 -10.451 -10.451 -10.451 -1.012 -0.753 -0.753 -0.637
1 A1g 1 Eu 1 Eu 1 B1g 2 A1g 2 Eu 2 Eu 3 A1g
-0.623 -0.493 -0.456 -0.456 -0.425
2 B1g 1 B2g 3 Eu 3 Eu 1 A2u
-- Virtual --
-0.021 -0.008 -0.008 -0.002 -0.002 0.014 0.044 0.055
4 A1g 4 Eu 4 Eu 1 Eg 1 Eg 3 B1g 2 A2u 2 B2g
0.075 0.075 0.077 0.077 0.077 0.079 0.119 0.119
5 Eu 5 Eu 2 Eg 2 Eg 1 B2u 5 A1g 6 Eu 6 Eu
0.119 0.129 0.133 0.184 0.184 0.224 0.249 0.257
4 B1g 1 A2g 6 A1g 7 Eu 7 Eu 2 B2u 7 A1g 5 B1g
0.274 0.274 0.308 0.344 0.356 0.356 0.365 0.373
8 Eu 8 Eu 6 B1g 3 A2u 9 Eu 9 Eu 2 A2g 3 B2g
0.404 0.404 0.410 0.447 0.465 0.469 0.479 0.479
3 Eg 3 Eg 8 A1g 1 B1u 3 B2u 9 A1g 10 Eu 10 Eu
0.515 0.515 0.533 0.553 0.570 0.570 0.580 0.589
11 Eu 11 Eu 3 A2g 10 A1g 4 Eg 4 Eg 7 B1g 12 Eu
0.589 0.623 0.631 0.650 0.667 0.667 0.746 0.758
12 Eu 4 A2u 8 B1g 4 B2g 13 Eu 13 Eu 5 A2u 9 B1g
0.766 0.772 0.772 0.798 0.896 0.898 0.898 0.929
1 A1u 5 Eg 5 Eg 4 B2u 4 A2g 14 Eu 14 Eu 10 B1g
0.957 0.957 0.977 0.977 1.058 1.160 1.162 1.206
6 Eg 6 Eg 15 Eu 15 Eu 11 A1g 11 B1g 12 A1g 5 B2g
1.266 1.321 1.340 1.340 1.346 1.415 1.470 1.470
5 B2u 2 B1u 16 Eu 16 Eu 6 A2u 13 A1g 17 Eu 17 Eu
1.487 1.546 1.555 1.566 1.598 1.598 1.694 1.694
6 B2g 12 B1g 5 A2g 14 A1g 7 Eg 7 Eg 18 Eu 18 Eu
1.720 1.720 1.759 1.840 1.853 1.853 1.949 2.032
8 Eg 8 Eg 6 B2u 7 A2u 19 Eu 19 Eu 6 A2g 13 B1g
2.078 2.078 2.095 2.104 2.134 2.134 2.159 2.375
20 Eu 20 Eu 2 A1u 15 A1g 9 Eg 9 Eg 7 B2g 14 B1g
2.470 2.483 2.483 2.513 2.573 2.573 2.749 3.202
16 A1g 21 Eu 21 Eu 7 B2u 22 Eu 22 Eu 7 A2g 15 B1g
3.393 3.393 4.135
23 Eu 23 Eu 16 B1g
--------------------------------------------------------------
Ground-State Mulliken Net Atomic Charges
Atom Charge (a.u.) Spin (a.u.)
--------------------------------------------------------
1 C 0.233263 0.557678
2 C 0.233263 0.557678
3 C 0.233263 0.557678
4 C 0.233263 0.557678
5 H -0.233263 -0.057678
6 H -0.233263 -0.057678
7 H -0.233263 -0.057678
8 H -0.233263 -0.057678
--------------------------------------------------------
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 -21.5176 XY 0.0000 YY -21.5176
XZ -0.0000 YZ -0.0000 ZZ -27.2683
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 -108.0395 XXXY 0.0000 XXYY -46.1468
XYYY 0.0000 YYYY -108.0395 XXXZ 0.0000
XXYZ 0.0000 XYYZ -0.0000 YYYZ -0.0000
XXZZ -30.3861 XYZZ 0.0000 YYZZ -30.3861
XZZZ -0.0000 YZZZ -0.0000 ZZZZ -34.4689
-----------------------------------------------------------------
Archival summary:
1\1\compute-3-0.local\SP\ProcedureUnspecified\BasisUnspecified\44(3)\emonino\MonMar2217:00:132021MonMar2217:00:132021\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\\\@
Total job time: 103.58s(wall), 101.86s(cpu)
Mon Mar 22 17:00:13 2021
*************************************************************
* *
* Thank you very much for using Q-Chem. Have a nice day. *
* *
*************************************************************

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#!/bin/bash
#SBATCH --job-name=SF-M11
#SBATCH --nodes=1
#SBATCH -n 8
#SBATCH -p q-chem
#SBATCH --mem=20000
qchem CBD_sf_td_M11_avdz.inp CBD_sf_td_M11_avdz.log

49
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You are running Q-Chem version: 5.2.1
QCSCRATCH /mnt/beegfs/tmpdir should NOT be the same!
unset QCLOCALSCR ...
#
# job setting
#
local host: compute-3-0.local
current dir: /mnt/beegfs/emonino/CBD/D4h/spin-flip/SF-TDDFT/M11/AVDZ
input file: CBD_sf_td_M11_avdz.inp
output file: CBD_sf_td_M11_avdz.log
nprocs : 0
nthreads : 1
#
# qchem installation setting
#
QC: /share/apps/common/q-chem/5.2.1
QCAUX: /share/apps/common/q-chem/5.2.1/qcaux
QCPROG: /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s
QCPROG_S: /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s
PARALLEL: -DSERIAL
QCMPI: seq
#
# qchem directory setting
#
qcrun: qchem33640
QCSCRATCH: /mnt/beegfs/tmpdir
QCLOCALSCR:
QCTMPDIR: /mnt/beegfs/tmpdir
QCFILEPREF: /mnt/beegfs/tmpdir/qchem33640
QCSAVEDIR:
workdirs: /mnt/beegfs/tmpdir/qchem33640
workdir0: /mnt/beegfs/tmpdir/qchem33640
partmpdirs =
#
# parallel setting
#
invalid QCMPI (seq) option
QCRSH: ssh
QCMPI: seq
QCMPIRUN:
QCMACHINEFILE: /mnt/beegfs/tmpdir/qchem33640/hostfile
#
# env setting
#
exported envs: QC QCAUX QCSCRATCH QCRUNNAME QCFILEPREF QCPROG QCPROG_S GUIFILE
remove work dirs /mnt/beegfs/tmpdir/qchem33640.0 -- /mnt/beegfs/tmpdir/qchem33640.-1
rm -rf /mnt/beegfs/tmpdir/qchem33640

30
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$comment
SF-M11
$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 = M11
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 = 8
CIS_SINGLETS = TRUE
CIS_TRIPLETS = TRUE
RPA = FALSE
$end

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Running Job 1 of 1 CBD_sf_td_M11_avqz.inp
qchem CBD_sf_td_M11_avqz.inp_33657.0 /mnt/beegfs/tmpdir/qchem33657/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s CBD_sf_td_M11_avqz.inp_33657.0 /mnt/beegfs/tmpdir/qchem33657/
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,
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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,
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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,
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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,
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T. R. Furlani, Chao-Ping Hsu, Yousung Jung, Jing Kong, D. S. Lambrecht,
WanZhen Liang, C. Ochsenfeld, V. A. Rassolov, L. V. Slipchenko,
J. E. Subotnik, T. Van Voorhis, J. M. Herbert, A. I. Krylov,
P. M. W. Gill, M. Head-Gordon
Contributors to earlier versions of Q-Chem not listed above:
R. D. Adamson, B. Austin, J. Baker, G. J. O. Beran, K. Brandhorst,
S. T. Brown, E. F. C. Byrd, A. K. Chakraborty, C.-L. Cheng,
Siu Hung Chien, D. M. Chipman, D. L. Crittenden, H. Dachsel,
R. J. Doerksen, A. D. Dutoi, L. Fusti-Molnar, W. A. Goddard III,
A. Golubeva-Zadorozhnaya, S. R. Gwaltney, G. Hawkins, A. Heyden,
S. Hirata, G. Kedziora, F. J. Keil, C. Kelley, Jihan Kim, R. A. King,
R. Z. Khaliullin, P. P. Korambath, W. Kurlancheek, A. M. Lee, M. S. Lee,
S. V. Levchenko, Ching Yeh Lin, D. Liotard, R. C. Lochan, I. Lotan,
P. E. Maslen, N. Nair, D. P. O'Neill, D. Neuhauser, E. Neuscamman,
C. M. Oana, R. Olson, B. Peters, R. Peverati, P. A. Pieniazek,
Y. M. Rhee, J. Ritchie, M. A. Rohrdanz, E. Rosta, N. J. Russ,
H. F. Schaefer III, N. E. Schultz, N. Shenvi, A. C. Simmonett, A. Sodt,
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C. F. Williams, Q. Wu, X. Xu, W. Zhang
Please cite Q-Chem as follows:
Y. Shao et al., Mol. Phys. 113, 184-215 (2015)
DOI: 10.1080/00268976.2014.952696
Q-Chem 5.2.1 for Intel X86 EM64T Linux
Parts of Q-Chem use Armadillo 8.300.2 (Tropical Shenanigans).
http://arma.sourceforge.net/
Q-Chem begins on Mon Mar 22 16:58:29 2021
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem33657//
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-M11
$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 = M11
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 = 8
CIS_SINGLETS = TRUE
CIS_TRIPLETS = 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 D4h NOp = 16
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-pVQZ
There are 136 shells and 504 basis functions
Total QAlloc Memory Limit 5000 MB
Mega-Array Size 188 MB
MEM_STATIC part 192 MB
Distance Matrix (Angstroms)
C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6)
C ( 2) 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-12 yielded 9128 shell pairs
There are 126416 function pairs ( 204748 Cartesian)
Smallest overlap matrix eigenvalue = 5.72E-07
Linear dependence detected in AO basis
Tighter screening thresholds may be required for diffuse basis sets
Use S2THRESH > 14 and THRESH = 14 in case of SCF convergence issues
Number of orthogonalized atomic orbitals = 503
Maximum deviation from orthogonality = 3.302E-10
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
-----------------------------------------------------------------------
Exchange: 0.4280 Hartree-Fock + 1.0000 M11 + LR-HF
Correlation: 1.0000 M11
Using SG-3 standard quadrature grid
A unrestricted SCF calculation will be
performed using DIIS
SCF converges when DIIS error is below 1.0e-09
---------------------------------------
Cycle Energy DIIS error
---------------------------------------
1 -155.8736004360 6.73e-03
2 -154.5959446459 6.61e-04
3 -154.6227600495 3.19e-04
4 -154.6333927339 8.75e-05
5 -154.6342612192 9.04e-06
6 -154.6342746408 1.97e-06
7 -154.6342754773 4.90e-07
8 -154.6342755247 1.23e-07
9 -154.6342755303 3.35e-08
10 -154.6342755319 5.43e-09
11 -154.6342755298 1.26e-09
12 -154.6342755284 8.60e-10 Convergence criterion met
---------------------------------------
SCF time: CPU 1462.80s wall 1465.00s
<S^2> = 2.004777843
SCF energy in the final basis set = -154.6342755284
Total energy in the final basis set = -154.6342755284
Spin-flip DFT calculation will be performed
CIS energy converged when residual is below 10e- 6
NRoots was altered as: 8 --> 10
---------------------------------------------------
Iter Rts Conv Rts Left Ttl Dev Max Dev
---------------------------------------------------
1 0 10 0.004287 0.000813
2 0 10 0.001159 0.000183
3 0 10 0.000269 0.000036
4 0 10 0.000080 0.000016
5 4 6 0.000023 0.000005
6 6 4 0.000013 0.000003
7 6 4 0.000008 0.000001
8 10 0 0.000004 0.000001 Roots Converged
---------------------------------------------------
---------------------------------------------------
SF-DFT Excitation Energies
(The first "excited" state might be the ground state)
---------------------------------------------------
Excited state 1: excitation energy (eV) = -0.0794
Total energy for state 1: -154.63719271 au
<S**2> : 0.0426
S( 1) --> V( 2) amplitude = 0.6049 alpha
S( 1) --> V( 7) amplitude = -0.3411 alpha
S( 2) --> V( 3) amplitude = 0.6049 alpha
S( 2) --> V( 8) amplitude = 0.3411 alpha
Excited state 2: excitation energy (eV) = 0.0005
Total energy for state 2: -154.63425795 au
<S**2> : 2.0118
S( 1) --> V( 2) amplitude = 0.6116 alpha
S( 1) --> V( 7) amplitude = -0.3422 alpha
S( 2) --> V( 3) amplitude = -0.6116 alpha
S( 2) --> V( 8) amplitude = -0.3422 alpha
Excited state 3: excitation energy (eV) = 1.1054
Total energy for state 3: -154.59365360 au
<S**2> : 0.0167
S( 1) --> V( 3) amplitude = 0.6277 alpha
S( 1) --> V( 8) amplitude = 0.3177 alpha
S( 2) --> V( 2) amplitude = -0.6277 alpha
S( 2) --> V( 7) amplitude = 0.3177 alpha
Excited state 4: excitation energy (eV) = 1.2776
Total energy for state 4: -154.58732315 au
<S**2> : 0.0134
S( 1) --> V( 3) amplitude = 0.6296 alpha
S( 1) --> V( 8) amplitude = 0.3156 alpha
S( 2) --> V( 2) amplitude = 0.6296 alpha
S( 2) --> V( 7) amplitude = -0.3156 alpha
Excited state 5: excitation energy (eV) = 3.5998
Total energy for state 5: -154.50198496 au
<S**2> : 1.0091
S( 2) --> S( 1) amplitude = 0.9453 alpha
S( 2) --> V( 9) amplitude = -0.1579 alpha
S( 2) --> V( 16) amplitude = 0.2480 alpha
Excited state 6: excitation energy (eV) = 3.5998
Total energy for state 6: -154.50198496 au
<S**2> : 1.0091
S( 1) --> S( 1) amplitude = 0.9453 alpha
S( 1) --> V( 9) amplitude = -0.1579 alpha
S( 1) --> V( 16) amplitude = 0.2480 alpha
Excited state 7: excitation energy (eV) = 3.9679
Total energy for state 7: -154.48845855 au
<S**2> : 1.0142
S( 1) --> S( 2) amplitude = -0.6597 alpha
S( 1) --> V( 13) amplitude = -0.1582 alpha
S( 2) --> V( 1) amplitude = 0.6597 alpha
S( 2) --> V( 14) amplitude = 0.1582 alpha
Excited state 8: excitation energy (eV) = 4.0508
Total energy for state 8: -154.48541087 au
<S**2> : 1.0086
S( 1) --> S( 2) amplitude = 0.6657 alpha
S( 1) --> V( 13) amplitude = 0.1627 alpha
S( 2) --> V( 1) amplitude = 0.6657 alpha
S( 2) --> V( 14) amplitude = 0.1627 alpha
Excited state 9: excitation energy (eV) = 4.1219
Total energy for state 9: -154.48279790 au
<S**2> : 1.0087
S( 1) --> V( 1) amplitude = 0.6615 alpha
S( 1) --> V( 12) amplitude = 0.1844 alpha
S( 2) --> S( 2) amplitude = -0.6615 alpha
S( 2) --> V( 11) amplitude = 0.1844 alpha
Excited state 10: excitation energy (eV) = 4.2017
Total energy for state 10: -154.47986640 au
<S**2> : 1.0053
S( 1) --> V( 1) amplitude = 0.6680 alpha
S( 1) --> V( 12) amplitude = 0.1638 alpha
S( 2) --> S( 2) amplitude = 0.6680 alpha
S( 2) --> V( 11) amplitude = -0.1638 alpha
---------------------------------------------------
SETman timing summary (seconds)
CPU time 11003.28s
System time 0.00s
Wall time 11008.36s
--------------------------------------------------------------
Orbital Energies (a.u.) and Symmetries
--------------------------------------------------------------
Alpha MOs, Unrestricted
-- Occupied --
-10.446 -10.446 -10.446 -10.445 -1.036 -0.784 -0.784 -0.652
1 A1g 1 Eu 1 Eu 1 B1g 2 A1g 2 Eu 2 Eu 3 A1g
-0.643 -0.516 -0.511 -0.472 -0.472 -0.280 -0.280
2 B1g 1 A2u 1 B2g 3 Eu 3 Eu 1 Eg 1 Eg
-- Virtual --
-0.002 0.006 0.006 0.022 0.046 0.046 0.061 0.061
4 A1g 4 Eu 4 Eu 3 B1g 2 B2g 2 A2u 2 Eg 2 Eg
0.062 0.068 0.068 0.076 0.086 0.086 0.092 0.099
5 A1g 5 Eu 5 Eu 1 B2u 6 Eu 6 Eu 4 B1g 6 A1g
0.109 0.131 0.163 0.163 0.187 0.193 0.193 0.194
1 A2g 2 B2u 7 Eu 7 Eu 7 A1g 8 Eu 8 Eu 3 A2u
0.207 0.212 0.215 0.220 0.239 0.239 0.240 0.240
3 B2g 5 B1g 8 A1g 6 B1g 3 Eg 3 Eg 9 Eu 9 Eu
0.243 0.254 0.254 0.271 0.285 0.285 0.295 0.295
1 B1u 4 Eg 4 Eg 2 A2g 3 B2u 9 A1g 10 Eu 10 Eu
0.312 0.313 0.319 0.332 0.332 0.337 0.339 0.339
4 B2g 4 A2u 10 A1g 11 Eu 11 Eu 4 B2u 12 Eu 12 Eu
0.352 0.366 0.366 0.375 0.390 0.390 0.411 0.415
1 A1u 5 Eg 5 Eg 7 B1g 13 Eu 13 Eu 3 A2g 8 B1g
0.420 0.427 0.427 0.428 0.438 0.468 0.480 0.492
4 A2g 14 Eu 14 Eu 5 A2u 9 B1g 11 A1g 5 B2g 15 Eu
0.492 0.515 0.529 0.529 0.581 0.591 0.592 0.608
15 Eu 12 A1g 6 Eg 6 Eg 6 A2u 2 B1u 5 B2u 16 Eu
0.608 0.609 0.611 0.614 0.614 0.642 0.669 0.676
16 Eu 10 B1g 13 A1g 7 Eg 7 Eg 5 A2g 14 A1g 17 Eu
0.676 0.681 0.681 0.697 0.718 0.718 0.727 0.733
17 Eu 8 Eg 8 Eg 11 B1g 18 Eu 18 Eu 6 B2g 15 A1g
0.735 0.764 0.767 0.767 0.769 0.774 0.779 0.812
7 A2u 3 B1u 19 Eu 19 Eu 12 B1g 7 B2g 6 B2u 2 A1u
0.846 0.846 0.858 0.858 0.880 0.880 0.897 0.897
20 Eu 20 Eu 9 Eg 9 Eg 21 Eu 21 Eu 10 Eg 10 Eg
0.898 0.915 0.928 0.942 0.964 0.967 0.967 1.011
8 A2u 16 A1g 6 A2g 13 B1g 14 B1g 22 Eu 22 Eu 3 A1u
1.018 1.018 1.020 1.028 1.053 1.053 1.057 1.057
8 B2g 7 A2g 17 A1g 7 B2u 23 Eu 23 Eu 11 Eg 11 Eg
1.066 1.066 1.125 1.136 1.140 1.142 1.145 1.171
24 Eu 24 Eu 4 B1u 18 A1g 15 B1g 8 B2u 9 A2u 25 Eu
1.171 1.177 1.201 1.201 1.228 1.234 1.234 1.277
25 Eu 10 A2u 12 Eg 12 Eg 19 A1g 8 A2g 9 B2g 16 B1g
1.279 1.279 1.309 1.357 1.357 1.381 1.381 1.396
13 Eg 13 Eg 9 B2u 26 Eu 26 Eu 27 Eu 27 Eu 14 Eg
1.396 1.443 1.479 1.490 1.492 1.492 1.498 1.509
14 Eg 17 B1g 10 B2g 11 A2u 28 Eu 28 Eu 4 A1u 20 A1g
1.515 1.572 1.572 1.594 1.620 1.654 1.680 1.682
10 B2u 29 Eu 29 Eu 9 A2g 18 B1g 21 A1g 5 B1u 19 B1g
1.683 1.683 1.686 1.703 1.725 1.725 1.734 1.734
30 Eu 30 Eu 10 A2g 12 A2u 31 Eu 31 Eu 15 Eg 15 Eg
1.789 1.792 1.856 1.856 1.867 1.868 1.868 1.877
22 A1g 11 B2g 32 Eu 32 Eu 23 A1g 16 Eg 16 Eg 17 Eg
1.877 1.908 1.924 1.942 1.942 1.945 1.945 1.951
17 Eg 12 B2g 13 A2u 20 B1g 11 B2u 33 Eu 33 Eu 5 A1u
1.952 1.959 1.965 1.988 2.009 2.048 2.059 2.062
11 A2g 24 A1g 6 B1u 21 B1g 25 A1g 12 B2u 13 B2g 18 Eg
2.062 2.064 2.113 2.113 2.131 2.131 2.148 2.148
18 Eg 14 A2u 19 Eg 19 Eg 34 Eu 34 Eu 35 Eu 35 Eu
2.154 2.195 2.195 2.209 2.213 2.248 2.248 2.253
14 B2g 36 Eu 36 Eu 7 B1u 22 B1g 20 Eg 20 Eg 37 Eu
2.253 2.255 2.283 2.288 2.292 2.294 2.294 2.345
37 Eu 15 A2u 26 A1g 13 B2u 16 A2u 21 Eg 21 Eg 12 A2g
2.369 2.369 2.400 2.400 2.437 2.453 2.462 2.462
38 Eu 38 Eu 22 Eg 22 Eg 14 B2u 23 B1g 39 Eu 39 Eu
2.484 2.519 2.527 2.527 2.543 2.581 2.604 2.623
27 A1g 8 B1u 40 Eu 40 Eu 13 A2g 6 A1u 15 B2u 23 Eg
2.623 2.631 2.652 2.657 2.676 2.676 2.705 2.707
23 Eg 15 B2g 24 B1g 7 A1u 41 Eu 41 Eu 16 B2g 17 A2u
2.712 2.715 2.845 2.854 2.888 2.905 2.905 2.905
28 A1g 14 A2g 29 A1g 15 A2g 25 B1g 17 B2g 42 Eu 42 Eu
2.916 2.916 2.938 2.967 3.011 3.023 3.054 3.054
43 Eu 43 Eu 16 B2u 30 A1g 18 A2u 26 B1g 24 Eg 24 Eg
3.105 3.105 3.270 3.270 3.281 3.290 3.290 3.309
44 Eu 44 Eu 25 Eg 25 Eg 9 B1u 45 Eu 45 Eu 31 A1g
3.355 3.410 3.419 3.419 3.443 3.472 3.472 3.529
27 B1g 18 B2g 46 Eu 46 Eu 8 A1u 26 Eg 26 Eg 47 Eu
3.529 3.555 3.555 3.569 3.590 3.593 3.693 3.693
47 Eu 27 Eg 27 Eg 28 B1g 17 B2u 16 A2g 48 Eu 48 Eu
3.695 3.726 3.755 3.786 3.789 3.802 3.802 3.814
10 B1u 19 A2u 32 A1g 29 B1g 19 B2g 49 Eu 49 Eu 50 Eu
3.814 3.863 3.932 4.022 4.022 4.029 4.061 4.078
50 Eu 18 B2u 30 B1g 28 Eg 28 Eg 17 A2g 33 A1g 29 Eg
4.078 4.129 4.131 4.162 4.162 4.245 4.260 4.269
29 Eg 31 B1g 9 A1u 51 Eu 51 Eu 20 A2u 10 A1u 34 A1g
4.387 4.387 4.405 4.415 4.420 4.487 4.487 4.627
30 Eg 30 Eg 19 B2u 35 A1g 18 A2g 52 Eu 52 Eu 53 Eu
4.627 4.656 4.768 4.788 4.788 4.795 4.941 4.980
53 Eu 20 B2g 20 B2u 54 Eu 54 Eu 32 B1g 19 A2g 33 B1g
5.098 5.098 5.195 5.297 5.302 5.308 5.397 5.408
55 Eu 55 Eu 34 B1g 20 A2g 11 B1u 36 A1g 37 A1g 21 A2u
5.521 5.556 5.561 5.684 5.684 5.701 5.701 5.750
21 B2g 12 B1u 22 A2u 56 Eu 56 Eu 31 Eg 31 Eg 32 Eg
5.750 5.824 5.910 5.934 5.975 6.020 6.020 6.034
32 Eg 22 B2g 23 A2u 11 A1u 38 A1g 57 Eu 57 Eu 33 Eg
6.034 6.043 6.066 6.072 6.072 6.123 6.123 6.131
33 Eg 24 A2u 21 B2u 58 Eu 58 Eu 34 Eg 34 Eg 23 B2g
6.180 6.190 6.270 6.270 6.273 6.293 6.320 6.332
35 B1g 13 B1u 59 Eu 59 Eu 22 B2u 24 B2g 39 A1g 21 A2g
6.362 6.377 6.377 6.407 6.407 6.417 6.417 6.473
25 A2u 35 Eg 35 Eg 60 Eu 60 Eu 36 Eg 36 Eg 36 B1g
6.487 6.531 6.542 6.542 6.569 6.641 6.641 6.703
14 B1u 23 B2u 61 Eu 61 Eu 40 A1g 37 Eg 37 Eg 22 A2g
6.709 6.709 6.719 6.720 6.729 6.799 6.799 6.880
62 Eu 62 Eu 41 A1g 25 B2g 12 A1u 63 Eu 63 Eu 38 Eg
6.880 6.882 6.893 6.929 6.972 6.972 7.061 7.089
38 Eg 26 A2u 23 A2g 37 B1g 64 Eu 64 Eu 38 B1g 39 Eg
7.089 7.096 7.107 7.180 7.248 7.248 7.390 7.390
39 Eg 24 B2u 27 A2u 42 A1g 40 Eg 40 Eg 65 Eu 65 Eu
7.410 7.414 7.492 7.507 7.507 7.565 7.636 7.670
13 A1u 25 B2u 24 A2g 66 Eu 66 Eu 39 B1g 26 B2g 26 B2u
7.688 7.812 7.823 7.823 7.861 7.880 7.880 7.895
43 A1g 14 A1u 67 Eu 67 Eu 15 B1u 68 Eu 68 Eu 41 Eg
7.895 7.980 8.177 8.213 8.305 8.306 8.332 8.332
41 Eg 40 B1g 27 B2g 28 A2u 44 A1g 25 A2g 42 Eg 42 Eg
8.370 8.370 8.409 8.418 8.460 8.475 8.475 8.516
69 Eu 69 Eu 41 B1g 27 B2u 28 B2u 43 Eg 43 Eg 42 B1g
8.566 8.586 8.694 8.694 8.773 8.784 8.784 8.942
45 A1g 26 A2g 70 Eu 70 Eu 16 B1u 71 Eu 71 Eu 46 A1g
8.945 9.015 9.015 9.052 9.088 9.104 9.104 9.190
43 B1g 44 Eg 44 Eg 28 B2g 15 A1u 72 Eu 72 Eu 27 A2g
9.190 9.201 9.201 9.242 9.401 9.401 9.621 9.676
16 A1u 73 Eu 73 Eu 29 A2u 45 Eg 45 Eg 44 B1g 29 B2u
9.705 9.713 9.737 9.752 9.752 9.782 9.793 10.023
45 B1g 47 A1g 30 A2u 74 Eu 74 Eu 29 B2g 28 A2g 75 Eu
10.023 10.190 10.190 10.378 10.548 10.621 10.632 10.632
75 Eu 46 Eg 46 Eg 29 A2g 30 B2g 48 A1g 76 Eu 76 Eu
10.879 10.898 10.898 11.098 11.343 11.354 11.354 12.120
46 B1g 77 Eu 77 Eu 30 B2u 47 B1g 78 Eu 78 Eu 30 A2g
12.572 13.226 13.226 14.192 24.897 25.062 25.084 25.084
49 A1g 79 Eu 79 Eu 48 B1g 49 B1g 50 A1g 80 Eu 80 Eu
Beta MOs, Unrestricted
-- Occupied --
-10.437 -10.437 -10.437 -10.436 -1.012 -0.753 -0.753 -0.639
1 A1g 1 Eu 1 Eu 1 B1g 2 A1g 2 Eu 2 Eu 3 A1g
-0.624 -0.494 -0.457 -0.457 -0.426
2 B1g 1 B2g 3 Eu 3 Eu 1 A2u
-- Virtual --
-0.020 -0.008 -0.008 -0.004 -0.004 0.013 0.014 0.028
4 A1g 4 Eu 4 Eu 1 Eg 1 Eg 2 A2u 3 B1g 2 B2g
0.043 0.043 0.044 0.052 0.057 0.057 0.079 0.079
2 Eg 2 Eg 5 A1g 1 B2u 5 Eu 5 Eu 6 Eu 6 Eu
0.085 0.086 0.100 0.129 0.129 0.175 0.179 0.180
4 B1g 6 A1g 1 A2g 7 Eu 7 Eu 3 A2u 7 A1g 5 B1g
0.187 0.187 0.187 0.197 0.208 0.213 0.213 0.221
2 B2u 8 Eu 8 Eu 3 B2g 8 A1g 1 B1u 6 B1g 3 Eg
0.221 0.226 0.226 0.233 0.233 0.264 0.274 0.285
3 Eg 4 Eg 4 Eg 9 Eu 9 Eu 2 A2g 9 A1g 10 Eu
0.285 0.288 0.293 0.301 0.304 0.309 0.313 0.313
10 Eu 3 B2u 4 B2g 4 B2u 4 A2u 10 A1g 11 Eu 11 Eu
0.318 0.333 0.333 0.333 0.333 0.375 0.380 0.380
1 A1u 12 Eu 12 Eu 5 Eg 5 Eg 7 B1g 13 Eu 13 Eu
0.382 0.390 0.404 0.404 0.411 0.416 0.428 0.460
3 A2g 8 B1g 14 Eu 14 Eu 4 A2g 9 B1g 5 A2u 11 A1g
0.474 0.481 0.481 0.500 0.521 0.521 0.579 0.595
5 B2g 15 Eu 15 Eu 12 A1g 6 Eg 6 Eg 6 A2u 5 B2u
0.600 0.600 0.605 0.607 0.608 0.609 0.609 0.633
16 Eu 16 Eu 2 B1u 13 A1g 10 B1g 7 Eg 7 Eg 5 A2g
0.657 0.669 0.669 0.672 0.672 0.695 0.712 0.712
14 A1g 8 Eg 8 Eg 17 Eu 17 Eu 11 B1g 18 Eu 18 Eu
0.725 0.726 0.740 0.753 0.760 0.760 0.765 0.766
15 A1g 6 B2g 7 A2u 3 B1u 19 Eu 19 Eu 12 B1g 6 B2u
0.772 0.800 0.836 0.836 0.860 0.860 0.869 0.869
7 B2g 2 A1u 20 Eu 20 Eu 9 Eg 9 Eg 21 Eu 21 Eu
0.892 0.892 0.899 0.909 0.913 0.926 0.955 0.963
10 Eg 10 Eg 8 A2u 6 A2g 16 A1g 13 B1g 14 B1g 22 Eu
0.963 0.997 1.012 1.015 1.017 1.024 1.049 1.049
22 Eu 3 A1u 7 A2g 8 B2g 17 A1g 7 B2u 23 Eu 23 Eu
1.056 1.056 1.071 1.071 1.131 1.131 1.135 1.147
24 Eu 24 Eu 11 Eg 11 Eg 4 B1u 18 A1g 15 B1g 8 B2u
1.149 1.173 1.173 1.188 1.201 1.201 1.231 1.232
9 A2u 25 Eu 25 Eu 10 A2u 12 Eg 12 Eg 9 B2g 8 A2g
1.234 1.271 1.275 1.275 1.299 1.354 1.354 1.374
19 A1g 16 B1g 13 Eg 13 Eg 9 B2u 26 Eu 26 Eu 27 Eu
1.374 1.403 1.403 1.444 1.479 1.485 1.485 1.500
27 Eu 14 Eg 14 Eg 17 B1g 10 B2g 28 Eu 28 Eu 4 A1u
1.504 1.511 1.515 1.570 1.570 1.574 1.610 1.638
20 A1g 11 A2u 10 B2u 29 Eu 29 Eu 9 A2g 18 B1g 21 A1g
1.673 1.682 1.682 1.682 1.682 1.708 1.722 1.722
19 B1g 10 A2g 30 Eu 30 Eu 5 B1u 12 A2u 31 Eu 31 Eu
1.733 1.733 1.792 1.802 1.853 1.853 1.865 1.867
15 Eg 15 Eg 22 A1g 11 B2g 32 Eu 32 Eu 23 A1g 16 Eg
1.867 1.890 1.890 1.910 1.923 1.937 1.937 1.937
16 Eg 17 Eg 17 Eg 12 B2g 13 A2u 33 Eu 33 Eu 20 B1g
1.947 1.948 1.953 1.969 1.979 1.991 2.015 2.050
11 B2u 11 A2g 5 A1u 24 A1g 6 B1u 21 B1g 25 A1g 12 B2u
2.051 2.078 2.078 2.084 2.138 2.138 2.146 2.146
13 B2g 18 Eg 18 Eg 14 A2u 34 Eu 34 Eu 19 Eg 19 Eg
2.151 2.151 2.152 2.201 2.201 2.212 2.214 2.266
35 Eu 35 Eu 14 B2g 36 Eu 36 Eu 22 B1g 7 B1u 37 Eu
2.266 2.278 2.279 2.279 2.302 2.303 2.309 2.309
37 Eu 15 A2u 20 Eg 20 Eg 16 A2u 26 A1g 21 Eg 21 Eg
2.344 2.347 2.371 2.371 2.422 2.422 2.453 2.466
13 B2u 12 A2g 38 Eu 38 Eu 22 Eg 22 Eg 14 B2u 39 Eu
2.466 2.480 2.498 2.533 2.547 2.547 2.558 2.612
39 Eu 23 B1g 27 A1g 8 B1u 40 Eu 40 Eu 13 A2g 6 A1u
2.614 2.636 2.636 2.642 2.661 2.681 2.684 2.684
15 B2u 23 Eg 23 Eg 15 B2g 24 B1g 7 A1u 41 Eu 41 Eu
2.699 2.717 2.722 2.727 2.843 2.851 2.900 2.901
14 A2g 16 B2g 17 A2u 28 A1g 29 A1g 15 A2g 17 B2g 25 B1g
2.910 2.910 2.922 2.922 2.960 2.966 3.024 3.040
42 Eu 42 Eu 43 Eu 43 Eu 16 B2u 30 A1g 26 B1g 18 A2u
3.065 3.065 3.131 3.131 3.288 3.288 3.310 3.310
24 Eg 24 Eg 44 Eu 44 Eu 25 Eg 25 Eg 45 Eu 45 Eu
3.325 3.329 3.388 3.388 3.389 3.400 3.463 3.516
9 B1u 31 A1g 46 Eu 46 Eu 18 B2g 27 B1g 8 A1u 26 Eg
3.516 3.546 3.546 3.569 3.592 3.592 3.614 3.617
26 Eg 47 Eu 47 Eu 28 B1g 27 Eg 27 Eg 17 B2u 16 A2g
3.685 3.685 3.711 3.738 3.744 3.775 3.798 3.798
48 Eu 48 Eu 10 B1u 19 A2u 32 A1g 19 B2g 49 Eu 49 Eu
3.807 3.836 3.836 3.904 3.930 4.046 4.052 4.052
29 B1g 50 Eu 50 Eu 18 B2u 30 B1g 33 A1g 17 A2g 28 Eg
4.052 4.105 4.105 4.120 4.138 4.138 4.181 4.266
28 Eg 29 Eg 29 Eg 31 B1g 51 Eu 51 Eu 9 A1u 20 A2u
4.279 4.284 4.354 4.384 4.410 4.410 4.457 4.465
10 A1u 34 A1g 18 A2g 35 A1g 30 Eg 30 Eg 19 B2u 52 Eu
4.465 4.609 4.609 4.624 4.788 4.788 4.804 4.830
52 Eu 53 Eu 53 Eu 20 B2g 54 Eu 54 Eu 20 B2u 32 B1g
4.913 4.955 5.099 5.099 5.179 5.283 5.344 5.352
19 A2g 33 B1g 55 Eu 55 Eu 34 B1g 20 A2g 11 B1u 36 A1g
5.400 5.459 5.529 5.542 5.601 5.730 5.730 5.758
21 A2u 37 A1g 21 B2g 12 B1u 22 A2u 31 Eg 31 Eg 56 Eu
5.758 5.772 5.772 5.780 5.927 5.948 5.964 5.964
56 Eu 32 Eg 32 Eg 22 B2g 23 A2u 11 A1u 57 Eu 57 Eu
5.985 6.031 6.075 6.081 6.081 6.084 6.140 6.140
38 A1g 23 B2g 24 A2u 33 Eg 33 Eg 21 B2u 58 Eu 58 Eu
6.178 6.192 6.220 6.220 6.262 6.262 6.302 6.310
35 B1g 13 B1u 34 Eg 34 Eg 59 Eu 59 Eu 39 A1g 24 B2g
6.352 6.354 6.356 6.356 6.362 6.364 6.364 6.394
22 B2u 21 A2g 60 Eu 60 Eu 25 A2u 35 Eg 35 Eg 36 Eg
6.394 6.467 6.504 6.511 6.539 6.539 6.588 6.629
36 Eg 36 B1g 14 B1u 23 B2u 61 Eu 61 Eu 40 A1g 37 Eg
6.629 6.639 6.655 6.718 6.726 6.726 6.772 6.807
37 Eg 41 A1g 22 A2g 25 B2g 62 Eu 62 Eu 12 A1u 63 Eu
6.807 6.910 6.922 6.922 6.944 6.954 6.998 6.998
63 Eu 26 A2u 38 Eg 38 Eg 37 B1g 23 A2g 64 Eu 64 Eu
7.086 7.125 7.136 7.136 7.137 7.212 7.279 7.279
42 A1g 38 B1g 39 Eg 39 Eg 27 A2u 24 B2u 40 Eg 40 Eg
7.292 7.292 7.400 7.400 7.428 7.444 7.479 7.538
65 Eu 65 Eu 66 Eu 66 Eu 13 A1u 25 B2u 24 A2g 39 B1g
7.558 7.613 7.663 7.703 7.703 7.831 7.831 7.845
26 B2g 43 A1g 26 B2u 67 Eu 67 Eu 68 Eu 68 Eu 14 A1u
7.850 7.904 7.904 8.013 8.104 8.183 8.237 8.252
15 B1u 41 Eg 41 Eg 40 B1g 27 B2g 28 A2u 44 A1g 41 B1g
8.256 8.268 8.268 8.305 8.305 8.414 8.451 8.458
25 A2g 69 Eu 69 Eu 42 Eg 42 Eg 27 B2u 26 A2g 42 B1g
8.477 8.478 8.501 8.501 8.627 8.627 8.686 8.704
45 A1g 28 B2u 43 Eg 43 Eg 70 Eu 70 Eu 16 B1u 71 Eu
8.704 8.861 8.871 8.932 8.932 8.985 8.989 8.989
71 Eu 46 A1g 43 B1g 44 Eg 44 Eg 28 B2g 72 Eu 72 Eu
9.025 9.108 9.108 9.114 9.148 9.203 9.310 9.310
15 A1u 73 Eu 73 Eu 27 A2g 29 A2u 16 A1u 45 Eg 45 Eg
9.468 9.519 9.525 9.585 9.617 9.617 9.624 9.659
44 B1g 47 A1g 45 B1g 29 B2u 74 Eu 74 Eu 28 A2g 29 B2g
9.661 9.898 9.898 10.118 10.118 10.255 10.417 10.422
30 A2u 75 Eu 75 Eu 46 Eg 46 Eg 29 A2g 48 A1g 76 Eu
10.422 10.434 10.736 10.773 10.773 11.048 11.224 11.232
76 Eu 30 B2g 46 B1g 77 Eu 77 Eu 30 B2u 47 B1g 78 Eu
11.232 11.961 12.338 12.924 12.924 13.836 24.874 25.037
78 Eu 30 A2g 49 A1g 79 Eu 79 Eu 48 B1g 49 B1g 50 A1g
25.063 25.063
80 Eu 80 Eu
--------------------------------------------------------------
Ground-State Mulliken Net Atomic Charges
Atom Charge (a.u.) Spin (a.u.)
--------------------------------------------------------
1 C 0.996651 0.629884
2 C 0.996651 0.629884
3 C 0.996651 0.629884
4 C 0.996651 0.629884
5 H -0.996651 -0.129884
6 H -0.996651 -0.129884
7 H -0.996651 -0.129884
8 H -0.996651 -0.129884
--------------------------------------------------------
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 -21.4658 XY 0.0000 YY -21.4658
XZ -0.0000 YZ 0.0000 ZZ -27.1463
Octopole Moments (Debye-Ang^2)
XXX 0.0000 XXY 0.0000 XYY -0.0000
YYY -0.0000 XXZ -0.0000 XYZ 0.0000
YYZ 0.0000 XZZ 0.0000 YZZ -0.0000
ZZZ -0.0000
Hexadecapole Moments (Debye-Ang^3)
XXXX -107.4779 XXXY -0.0000 XXYY -45.7809
XYYY -0.0000 YYYY -107.4779 XXXZ -0.0000
XXYZ -0.0000 XYYZ 0.0000 YYYZ 0.0000
XXZZ -30.3425 XYZZ -0.0000 YYZZ -30.3425
XZZZ -0.0000 YZZZ 0.0000 ZZZZ -33.5587
-----------------------------------------------------------------
Archival summary:
1\1\compute-3-0.local\SP\ProcedureUnspecified\BasisUnspecified\44(3)\emonino\MonMar2220:26:292021MonMar2220:26:292021\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\\\@
Total job time: 12479.83s(wall), 12471.49s(cpu)
Mon Mar 22 20:26:29 2021
*************************************************************
* *
* Thank you very much for using Q-Chem. Have a nice day. *
* *
*************************************************************

7
D4h/spin-flip/SF-TDDFT/M11/AVQZ/q_chem Normal file
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#!/bin/bash
#SBATCH --job-name=SF-M11
#SBATCH --nodes=1
#SBATCH -n 8
#SBATCH -p q-chem
#SBATCH --mem=20000
qchem CBD_sf_td_M11_avqz.inp CBD_sf_td_M11_avqz.log

49
D4h/spin-flip/SF-TDDFT/M11/AVQZ/slurm-1157687.out Normal file
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@ -0,0 +1,49 @@
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/D4h/spin-flip/SF-TDDFT/M11/AVQZ
input file: CBD_sf_td_M11_avqz.inp
output file: CBD_sf_td_M11_avqz.log
nprocs : 0
nthreads : 1
#
# qchem installation setting
#
QC: /share/apps/common/q-chem/5.2.1
QCAUX: /share/apps/common/q-chem/5.2.1/qcaux
QCPROG: /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s
QCPROG_S: /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s
PARALLEL: -DSERIAL
QCMPI: seq
#
# qchem directory setting
#
qcrun: qchem33657
QCSCRATCH: /mnt/beegfs/tmpdir
QCLOCALSCR:
QCTMPDIR: /mnt/beegfs/tmpdir
QCFILEPREF: /mnt/beegfs/tmpdir/qchem33657
QCSAVEDIR:
workdirs: /mnt/beegfs/tmpdir/qchem33657
workdir0: /mnt/beegfs/tmpdir/qchem33657
partmpdirs =
#
# parallel setting
#
invalid QCMPI (seq) option
QCRSH: ssh
QCMPI: seq
QCMPIRUN:
QCMACHINEFILE: /mnt/beegfs/tmpdir/qchem33657/hostfile
#
# env setting
#
exported envs: QC QCAUX QCSCRATCH QCRUNNAME QCFILEPREF QCPROG QCPROG_S GUIFILE
remove work dirs /mnt/beegfs/tmpdir/qchem33657.0 -- /mnt/beegfs/tmpdir/qchem33657.-1
rm -rf /mnt/beegfs/tmpdir/qchem33657

30
D4h/spin-flip/SF-TDDFT/M11/AVTZ/CBD_sf_td_M11_avtz.inp Normal file
View File

@ -0,0 +1,30 @@
$comment
SF-M11
$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 = M11
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 = 8
CIS_SINGLETS = TRUE
CIS_TRIPLETS = TRUE
RPA = FALSE
$end

515
D4h/spin-flip/SF-TDDFT/M11/AVTZ/CBD_sf_td_M11_avtz.log Normal file
View File

@ -0,0 +1,515 @@
Running Job 1 of 1 CBD_sf_td_M11_avtz.inp
qchem CBD_sf_td_M11_avtz.inp_33648.0 /mnt/beegfs/tmpdir/qchem33648/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s CBD_sf_td_M11_avtz.inp_33648.0 /mnt/beegfs/tmpdir/qchem33648/
Welcome to Q-Chem
A Quantum Leap Into The Future Of Chemistry
Q-Chem 5.2, Q-Chem, Inc., Pleasanton, CA (2019)
Yihan Shao, Zhengting Gan, E. Epifanovsky, A. T. B. Gilbert, M. Wormit,
J. Kussmann, A. W. Lange, A. Behn, Jia Deng, Xintian Feng, D. Ghosh,
M. Goldey, P. R. Horn, L. D. Jacobson, I. Kaliman, T. Kus, A. Landau,
Jie Liu, E. I. Proynov, R. M. Richard, R. P. Steele, E. J. Sundstrom,
H. L. Woodcock III, P. M. Zimmerman, D. Zuev, B. Albrecht, E. Alguire,
S. A. Baeppler, D. Barton, Z. Benda, Y. A. Bernard, E. J. Berquist,
K. B. Bravaya, H. Burton, D. Casanova, Chun-Min Chang, Yunqing Chen,
A. Chien, K. D. Closser, M. P. Coons, S. Coriani, S. Dasgupta,
A. L. Dempwolff, M. Diedenhofen, Hainam Do, R. G. Edgar, Po-Tung Fang,
S. Faraji, S. Fatehi, Qingguo Feng, K. D. Fenk, J. Fosso-Tande,
J. Gayvert, Qinghui Ge, A. Ghysels, G. Gidofalvi, J. Gomes,
J. Gonthier, A. Gunina, D. Hait, M. W. D. Hanson-Heine,
P. H. P. Harbach, A. W. Hauser, M. F. Herbst, J. E. Herr,
E. G. Hohenstein, Z. C. Holden, Kerwin Hui, B. C. Huynh, T.-C. Jagau,
Hyunjun Ji, B. Kaduk, K. Khistyaev, Jaehoon Kim, P. Klunzinger, K. Koh,
D. Kosenkov, L. Koulias, T. Kowalczyk, C. M. Krauter, A. Kunitsa,
Ka Un Lao, A. Laurent, K. V. Lawler, Joonho Lee, D. Lefrancois,
S. Lehtola, D. S. Levine, Yi-Pei Li, You-Sheng Lin, Fenglai Liu,
E. Livshits, A. Luenser, P. Manohar, E. Mansoor, S. F. Manzer,
Shan-Ping Mao, Yuezhi Mao, N. Mardirossian, A. V. Marenich,
T. Markovich, L. A. Martinez-Martinez, S. A. Maurer, N. J. Mayhall,
S. C. McKenzie, J.-M. Mewes, P. Morgante, A. F. Morrison,
J. W. Mullinax, K. Nanda, T. S. Nguyen-Beck, R. Olivares-Amaya,
J. A. Parkhill, Zheng Pei, T. M. Perrine, F. Plasser, P. Pokhilko,
S. Prager, A. Prociuk, E. Ramos, D. R. Rehn, F. Rob, M. Scheurer,
M. Schneider, N. Sergueev, S. M. Sharada, S. Sharma, D. W. Small,
T. Stauch, T. Stein, Yu-Chuan Su, A. J. W. Thom, A. Tkatchenko,
T. Tsuchimochi, N. M. Tubman, L. Vogt, M. L. Vidal, O. Vydrov,
M. A. Watson, J. Wenzel, M. de Wergifosse, T. A. Wesolowski, A. White,
J. Witte, A. Yamada, Jun Yang, K. Yao, S. Yeganeh, S. R. Yost,
Zhi-Qiang You, A. Zech, Igor Ying Zhang, Xing Zhang, Yan Zhao,
Ying Zhu, B. R. Brooks, G. K. L. Chan, C. J. Cramer, M. S. Gordon,
W. J. Hehre, A. Klamt, M. W. Schmidt, C. D. Sherrill, D. G. Truhlar,
A. Aspuru-Guzik, R. Baer, A. T. Bell, N. A. Besley, Jeng-Da Chai,
A. E. DePrince, III, R. A. DiStasio Jr., A. Dreuw, B. D. Dunietz,
T. R. Furlani, Chao-Ping Hsu, Yousung Jung, Jing Kong, D. S. Lambrecht,
WanZhen Liang, C. Ochsenfeld, V. A. Rassolov, L. V. Slipchenko,
J. E. Subotnik, T. Van Voorhis, J. M. Herbert, A. I. Krylov,
P. M. W. Gill, M. Head-Gordon
Contributors to earlier versions of Q-Chem not listed above:
R. D. Adamson, B. Austin, J. Baker, G. J. O. Beran, K. Brandhorst,
S. T. Brown, E. F. C. Byrd, A. K. Chakraborty, C.-L. Cheng,
Siu Hung Chien, D. M. Chipman, D. L. Crittenden, H. Dachsel,
R. J. Doerksen, A. D. Dutoi, L. Fusti-Molnar, W. A. Goddard III,
A. Golubeva-Zadorozhnaya, S. R. Gwaltney, G. Hawkins, A. Heyden,
S. Hirata, G. Kedziora, F. J. Keil, C. Kelley, Jihan Kim, R. A. King,
R. Z. Khaliullin, P. P. Korambath, W. Kurlancheek, A. M. Lee, M. S. Lee,
S. V. Levchenko, Ching Yeh Lin, D. Liotard, R. C. Lochan, I. Lotan,
P. E. Maslen, N. Nair, D. P. O'Neill, D. Neuhauser, E. Neuscamman,
C. M. Oana, R. Olson, B. Peters, R. Peverati, P. A. Pieniazek,
Y. M. Rhee, J. Ritchie, M. A. Rohrdanz, E. Rosta, N. J. Russ,
H. F. Schaefer III, N. E. Schultz, N. Shenvi, A. C. Simmonett, A. Sodt,
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C. F. Williams, Q. Wu, X. Xu, W. Zhang
Please cite Q-Chem as follows:
Y. Shao et al., Mol. Phys. 113, 184-215 (2015)
DOI: 10.1080/00268976.2014.952696
Q-Chem 5.2.1 for Intel X86 EM64T Linux
Parts of Q-Chem use Armadillo 8.300.2 (Tropical Shenanigans).
http://arma.sourceforge.net/
Q-Chem begins on Mon Mar 22 16:58:29 2021
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem33648//
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-M11
$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 = M11
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 = 8
CIS_SINGLETS = TRUE
CIS_TRIPLETS = 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 D4h NOp = 16
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 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-12 yielded 4260 shell pairs
There are 38516 function pairs ( 51904 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
-----------------------------------------------------------------------
Exchange: 0.4280 Hartree-Fock + 1.0000 M11 + LR-HF
Correlation: 1.0000 M11
Using SG-3 standard quadrature grid
A unrestricted SCF calculation will be
performed using DIIS
SCF converges when DIIS error is below 1.0e-09
---------------------------------------
Cycle Energy DIIS error
---------------------------------------
1 -155.8688460900 1.22e-02
2 -154.5895615737 9.54e-04
3 -154.6132895780 5.47e-04
4 -154.6238054055 1.06e-04
5 -154.6242963154 9.20e-06
6 -154.6243030551 2.24e-06
7 -154.6243034355 5.54e-07
8 -154.6243034804 1.13e-07
9 -154.6243034883 2.19e-08
10 -154.6243034940 3.96e-09
11 -154.6243034740 2.68e-09
12 -154.6243034899 1.54e-09
13 -154.6243034743 8.84e-10 Convergence criterion met
---------------------------------------
SCF time: CPU 270.54s wall 271.00s
<S^2> = 2.004795554
SCF energy in the final basis set = -154.6243034743
Total energy in the final basis set = -154.6243034743
Spin-flip DFT calculation will be performed
CIS energy converged when residual is below 10e- 6
NRoots was altered as: 8 --> 10
---------------------------------------------------
Iter Rts Conv Rts Left Ttl Dev Max Dev
---------------------------------------------------
1 0 10 0.005722 0.001089
2 0 10 0.001520 0.000229
3 0 10 0.000359 0.000049
4 0 10 0.000111 0.000024
5 4 6 0.000033 0.000008
6 6 4 0.000017 0.000004
7 6 4 0.000009 0.000001
8 10 0 0.000005 0.000001 Roots Converged
---------------------------------------------------
---------------------------------------------------
SF-DFT Excitation Energies
(The first "excited" state might be the ground state)
---------------------------------------------------
Excited state 1: excitation energy (eV) = -0.0970
Total energy for state 1: -154.62786976 au
<S**2> : 0.0428
S( 1) --> V( 2) amplitude = 0.6169 alpha
S( 1) --> V( 7) amplitude = -0.3238 alpha
S( 2) --> V( 3) amplitude = -0.6169 alpha
S( 2) --> V( 8) amplitude = 0.3238 alpha
Excited state 2: excitation energy (eV) = -0.0157
Total energy for state 2: -154.62488107 au
<S**2> : 2.0117
S( 1) --> V( 2) amplitude = 0.6238 alpha
S( 1) --> V( 7) amplitude = -0.3243 alpha
S( 2) --> V( 3) amplitude = 0.6238 alpha
S( 2) --> V( 8) amplitude = -0.3243 alpha
Excited state 3: excitation energy (eV) = 1.0908
Total energy for state 3: -154.58421914 au
<S**2> : 0.0169
S( 1) --> V( 3) amplitude = 0.6401 alpha
S( 1) --> V( 8) amplitude = -0.2951 alpha
S( 2) --> V( 2) amplitude = 0.6401 alpha
S( 2) --> V( 7) amplitude = -0.2951 alpha
Excited state 4: excitation energy (eV) = 1.2617
Total energy for state 4: -154.57793656 au
<S**2> : 0.0138
S( 1) --> V( 3) amplitude = -0.6419 alpha
S( 1) --> V( 8) amplitude = 0.2925 alpha
S( 2) --> V( 2) amplitude = 0.6419 alpha
S( 2) --> V( 7) amplitude = -0.2925 alpha
Excited state 5: excitation energy (eV) = 3.5146
Total energy for state 5: -154.49514284 au
<S**2> : 1.0090
S( 2) --> S( 1) amplitude = 0.9538 alpha
S( 2) --> V( 16) amplitude = -0.2438 alpha
Excited state 6: excitation energy (eV) = 3.5146
Total energy for state 6: -154.49514284 au
<S**2> : 1.0090
S( 1) --> S( 1) amplitude = 0.9538 alpha
S( 1) --> V( 16) amplitude = -0.2438 alpha
Excited state 7: excitation energy (eV) = 3.9079
Total energy for state 7: -154.48069070 au
<S**2> : 1.0142
S( 1) --> S( 2) amplitude = 0.6655 alpha
S( 1) --> V( 13) amplitude = 0.1503 alpha
S( 2) --> V( 1) amplitude = 0.6655 alpha
S( 2) --> V( 14) amplitude = -0.1503 alpha
Excited state 8: excitation energy (eV) = 3.9903
Total energy for state 8: -154.47766138 au
<S**2> : 1.0086
S( 1) --> S( 2) amplitude = 0.6714 alpha
S( 1) --> V( 13) amplitude = 0.1542 alpha
S( 2) --> V( 1) amplitude = -0.6714 alpha
S( 2) --> V( 14) amplitude = 0.1542 alpha
Excited state 9: excitation energy (eV) = 4.0626
Total energy for state 9: -154.47500680 au
<S**2> : 1.0087
S( 1) --> V( 1) amplitude = 0.6667 alpha
S( 1) --> V( 12) amplitude = -0.1775 alpha
S( 2) --> S( 2) amplitude = 0.6667 alpha
S( 2) --> V( 11) amplitude = 0.1775 alpha
Excited state 10: excitation energy (eV) = 4.1415
Total energy for state 10: -154.47210455 au
<S**2> : 1.0053
S( 1) --> V( 1) amplitude = -0.6730 alpha
S( 1) --> V( 12) amplitude = 0.1556 alpha
S( 2) --> S( 2) amplitude = 0.6730 alpha
S( 2) --> V( 11) amplitude = 0.1556 alpha
---------------------------------------------------
SETman timing summary (seconds)
CPU time 751.10s
System time 0.00s
Wall time 754.40s
--------------------------------------------------------------
Orbital Energies (a.u.) and Symmetries
--------------------------------------------------------------
Alpha MOs, Unrestricted
-- Occupied --
-10.447 -10.447 -10.447 -10.446 -1.036 -0.785 -0.785 -0.652
1 A1g 1 Eu 1 Eu 1 B1g 2 A1g 2 Eu 2 Eu 3 A1g
-0.644 -0.515 -0.511 -0.472 -0.472 -0.280 -0.280
2 B1g 1 A2u 1 B2g 3 Eu 3 Eu 1 Eg 1 Eg
-- Virtual --
-0.001 0.007 0.007 0.023 0.057 0.061 0.075 0.076
4 A1g 4 Eu 4 Eu 3 B1g 2 B2g 2 A2u 5 A1g 5 Eu
0.076 0.078 0.078 0.086 0.103 0.104 0.104 0.118
5 Eu 2 Eg 2 Eg 1 B2u 4 B1g 6 Eu 6 Eu 6 A1g
0.123 0.140 0.179 0.179 0.213 0.227 0.227 0.241
1 A2g 2 B2u 7 Eu 7 Eu 7 A1g 8 Eu 8 Eu 3 A2u
0.242 0.258 0.262 0.283 0.287 0.287 0.291 0.291
5 B1g 6 B1g 3 B2g 8 A1g 3 Eg 3 Eg 9 Eu 9 Eu
0.318 0.320 0.344 0.350 0.350 0.351 0.351 0.353
1 B1u 2 A2g 9 A1g 10 Eu 10 Eu 4 Eg 4 Eg 3 B2u
0.389 0.392 0.392 0.416 0.421 0.421 0.421 0.431
10 A1g 11 Eu 11 Eu 4 B2g 12 Eu 12 Eu 7 B1g 4 B2u
0.446 0.450 0.450 0.451 0.488 0.493 0.509 0.526
3 A2g 13 Eu 13 Eu 4 A2u 5 A2u 1 A1u 8 B1g 5 Eg
0.526 0.528 0.568 0.600 0.600 0.623 0.633 0.643
5 Eg 9 B1g 4 A2g 14 Eu 14 Eu 11 A1g 5 B2g 10 B1g
0.659 0.659 0.679 0.679 0.720 0.750 0.771 0.771
15 Eu 15 Eu 6 Eg 6 Eg 12 A1g 5 B2u 16 Eu 16 Eu
0.801 0.802 0.833 0.840 0.841 0.845 0.845 0.855
2 B1u 6 A2u 11 B1g 5 A2g 13 A1g 7 Eg 7 Eg 17 Eu
0.855 0.898 0.915 0.930 0.930 0.930 0.943 0.943
17 Eu 14 A1g 6 B2g 7 A2u 8 Eg 8 Eg 18 Eu 18 Eu
0.950 1.006 1.006 1.024 1.030 1.033 1.038 1.074
12 B1g 19 Eu 19 Eu 7 B2g 3 B1u 15 A1g 6 B2u 20 Eu
1.074 1.083 1.085 1.121 1.121 1.153 1.154 1.154
20 Eu 13 B1g 2 A1u 9 Eg 9 Eg 14 B1g 10 Eg 10 Eg
1.162 1.162 1.202 1.240 1.266 1.270 1.320 1.320
21 Eu 21 Eu 6 A2g 8 A2u 15 B1g 16 A1g 22 Eu 22 Eu
1.320 1.322 1.392 1.392 1.395 1.403 1.441 1.444
7 B2u 17 A1g 23 Eu 23 Eu 3 A1u 8 B2g 9 A2u 11 Eg
1.444 1.514 1.564 1.564 1.573 1.574 1.625 1.651
11 Eg 7 A2g 24 Eu 24 Eu 18 A1g 4 B1u 8 B2u 25 Eu
1.651 1.683 1.704 1.704 1.708 1.711 1.780 1.808
25 Eu 9 B2g 12 Eg 12 Eg 8 A2g 10 A2u 16 B1g 17 B1g
1.812 1.812 1.815 1.815 1.879 1.879 1.911 1.922
26 Eu 26 Eu 13 Eg 13 Eg 27 Eu 27 Eu 18 B1g 19 A1g
1.922 2.030 2.033 2.033 2.084 2.084 2.167 2.198
9 B2u 10 B2g 14 Eg 14 Eg 28 Eu 28 Eu 10 B2u 9 A2g
2.211 2.226 2.226 2.392 2.392 2.429 2.509 2.651
4 A1u 29 Eu 29 Eu 19 B1g 20 A1g 10 A2g 11 A2u 30 Eu
2.651 2.689 2.704 2.874 2.874 2.883 2.903 2.961
30 Eu 20 B1g 21 A1g 15 Eg 15 Eg 12 A2u 22 A1g 11 B2g
2.977 2.992 2.993 3.065 3.065 3.110 3.148 3.148
5 B1u 13 A2u 11 B2u 31 Eu 31 Eu 12 B2g 32 Eu 32 Eu
3.215 3.215 3.271 3.323 3.331 3.345 3.345 3.360
16 Eg 16 Eg 23 A1g 13 B2g 14 A2u 21 B1g 6 B1u 17 Eg
3.360 3.369 3.369 3.511 3.511 3.513 3.534 3.539
17 Eg 33 Eu 33 Eu 18 Eg 18 Eg 11 A2g 24 A1g 34 Eu
3.539 3.597 3.652 3.652 3.670 3.673 3.673 3.676
34 Eu 22 B1g 19 Eg 19 Eg 12 B2u 35 Eu 35 Eu 25 A1g
3.706 3.742 3.742 3.809 3.843 3.890 3.890 3.912
5 A1u 36 Eu 36 Eu 26 A1g 23 B1g 20 Eg 20 Eg 14 B2g
3.914 3.979 3.979 4.038 4.038 4.041 4.045 4.077
12 A2g 37 Eu 37 Eu 38 Eu 38 Eu 7 B1u 6 A1u 13 B2u
4.193 4.297 4.297 4.300 4.300 4.347 4.354 4.398
24 B1g 39 Eu 39 Eu 40 Eu 40 Eu 25 B1g 14 B2u 13 A2g
4.460 4.460 4.490 4.605 4.718 4.718 4.740 4.777
21 Eg 21 Eg 27 A1g 15 A2u 22 Eg 22 Eg 15 B2g 26 B1g
4.793 4.801 4.813 4.884 4.884 5.072 5.093 5.204
16 A2u 15 B2u 7 A1u 41 Eu 41 Eu 27 B1g 28 A1g 14 A2g
5.215 5.215 5.350 5.350 5.480 5.567 5.628 5.628
23 Eg 23 Eg 42 Eu 42 Eu 16 B2g 15 A2g 43 Eu 43 Eu
5.766 5.877 5.936 5.936 6.137 6.654 6.654 6.769
29 A1g 16 B2u 44 Eu 44 Eu 28 B1g 45 Eu 45 Eu 16 A2g
7.433 14.173 14.974 16.345 16.345
29 B1g 30 A1g 30 B1g 46 Eu 46 Eu
Beta MOs, Unrestricted
-- Occupied --
-10.438 -10.437 -10.437 -10.437 -1.012 -0.754 -0.754 -0.640
1 A1g 1 Eu 1 Eu 1 B1g 2 A1g 2 Eu 2 Eu 3 A1g
-0.625 -0.494 -0.457 -0.457 -0.426
2 B1g 1 B2g 3 Eu 3 Eu 1 A2u
-- Virtual --
-0.022 -0.010 -0.010 -0.004 -0.004 0.012 0.024 0.036
4 A1g 4 Eu 4 Eu 1 Eg 1 Eg 3 B1g 2 A2u 2 B2g
0.053 0.053 0.055 0.058 0.063 0.063 0.094 0.094
2 Eg 2 Eg 5 A1g 1 B2u 5 Eu 5 Eu 6 Eu 6 Eu
0.096 0.101 0.111 0.143 0.143 0.204 0.207 0.214
4 B1g 6 A1g 1 A2g 7 Eu 7 Eu 2 B2u 7 A1g 5 B1g
0.222 0.222 0.225 0.244 0.253 0.270 0.270 0.282
8 Eu 8 Eu 3 A2u 6 B1g 3 B2g 3 Eg 3 Eg 8 A1g
0.285 0.285 0.309 0.315 0.333 0.333 0.339 0.346
9 Eu 9 Eu 1 B1u 2 A2g 4 Eg 4 Eg 9 A1g 10 Eu
0.346 0.348 0.379 0.387 0.387 0.402 0.410 0.414
10 Eu 3 B2u 10 A1g 11 Eu 11 Eu 4 B2u 4 B2g 12 Eu
0.414 0.421 0.440 0.440 0.442 0.452 0.464 0.496
12 Eu 7 B1g 13 Eu 13 Eu 3 A2g 4 A2u 1 A1u 8 B1g
0.498 0.518 0.521 0.521 0.540 0.588 0.588 0.621
5 A2u 9 B1g 5 Eg 5 Eg 4 A2g 14 Eu 14 Eu 11 A1g
0.622 0.628 0.644 0.644 0.682 0.682 0.712 0.755
10 B1g 5 B2g 15 Eu 15 Eu 6 Eg 6 Eg 12 A1g 5 B2u
0.761 0.761 0.805 0.818 0.825 0.830 0.839 0.839
16 Eu 16 Eu 6 A2u 2 B1u 11 B1g 5 A2g 7 Eg 7 Eg
0.846 0.850 0.850 0.893 0.924 0.930 0.930 0.937
13 A1g 17 Eu 17 Eu 14 A1g 6 B2g 8 Eg 8 Eg 7 A2u
0.946 0.946 0.947 1.011 1.011 1.024 1.028 1.032
18 Eu 18 Eu 12 B1g 19 Eu 19 Eu 7 B2g 3 B1u 15 A1g
1.047 1.067 1.067 1.078 1.081 1.131 1.131 1.141
6 B2u 20 Eu 20 Eu 13 B1g 2 A1u 9 Eg 9 Eg 14 B1g
1.157 1.157 1.164 1.164 1.198 1.252 1.259 1.268
21 Eu 21 Eu 10 Eg 10 Eg 6 A2g 8 A2u 15 B1g 16 A1g
1.318 1.318 1.324 1.326 1.389 1.389 1.401 1.405
22 Eu 22 Eu 17 A1g 7 B2u 23 Eu 23 Eu 3 A1u 8 B2g
1.451 1.473 1.473 1.502 1.576 1.576 1.580 1.595
9 A2u 11 Eg 11 Eg 7 A2g 24 Eu 24 Eu 18 A1g 4 B1u
1.646 1.663 1.663 1.682 1.718 1.718 1.724 1.742
8 B2u 25 Eu 25 Eu 9 B2g 12 Eg 12 Eg 8 A2g 10 A2u
1.787 1.806 1.806 1.809 1.840 1.840 1.886 1.886
16 B1g 26 Eu 26 Eu 17 B1g 13 Eg 13 Eg 27 Eu 27 Eu
1.900 1.913 1.932 2.034 2.050 2.050 2.076 2.076
19 A1g 18 B1g 9 B2u 10 B2g 14 Eg 14 Eg 28 Eu 28 Eu
2.190 2.194 2.229 2.229 2.252 2.407 2.409 2.411
9 A2g 10 B2u 29 Eu 29 Eu 4 A1u 19 B1g 20 A1g 10 A2g
2.568 2.655 2.655 2.696 2.710 2.909 2.917 2.942
11 A2u 30 Eu 30 Eu 20 B1g 21 A1g 12 A2u 22 A1g 15 Eg
2.942 2.978 2.991 2.995 3.038 3.038 3.040 3.106
15 Eg 5 B1u 11 B2g 13 A2u 31 Eu 31 Eu 11 B2u 12 B2g
3.165 3.165 3.226 3.226 3.253 3.260 3.338 3.345
32 Eu 32 Eu 16 Eg 16 Eg 23 A1g 13 B2g 21 B1g 14 A2u
3.353 3.353 3.355 3.375 3.375 3.473 3.527 3.527
17 Eg 17 Eg 6 B1u 33 Eu 33 Eu 11 A2g 18 Eg 18 Eg
3.529 3.539 3.539 3.615 3.671 3.680 3.680 3.683
24 A1g 34 Eu 34 Eu 22 B1g 25 A1g 35 Eu 35 Eu 19 Eg
3.683 3.697 3.699 3.749 3.749 3.792 3.844 3.853
19 Eg 12 B2u 5 A1u 36 Eu 36 Eu 26 A1g 23 B1g 14 B2g
3.920 3.920 3.933 3.933 3.954 4.013 4.013 4.044
20 Eg 20 Eg 37 Eu 37 Eu 12 A2g 38 Eu 38 Eu 7 B1u
4.082 4.095 4.231 4.264 4.264 4.297 4.297 4.328
6 A1u 13 B2u 24 B1g 39 Eu 39 Eu 40 Eu 40 Eu 25 B1g
4.350 4.411 4.482 4.482 4.487 4.583 4.704 4.704
13 A2g 14 B2u 21 Eg 21 Eg 27 A1g 15 A2u 22 Eg 22 Eg
4.705 4.717 4.773 4.787 4.839 4.839 4.850 5.029
15 B2g 26 B1g 16 A2u 15 B2u 41 Eu 41 Eu 7 A1u 27 B1g
5.054 5.159 5.210 5.210 5.289 5.289 5.411 5.475
28 A1g 14 A2g 23 Eg 23 Eg 42 Eu 42 Eu 16 B2g 15 A2g
5.555 5.555 5.579 5.861 5.861 5.895 6.021 6.479
43 Eu 43 Eu 29 A1g 44 Eu 44 Eu 16 B2u 28 B1g 45 Eu
6.479 6.675 7.313 14.158 14.938 16.322 16.322
45 Eu 16 A2g 29 B1g 30 A1g 30 B1g 46 Eu 46 Eu
--------------------------------------------------------------
Ground-State Mulliken Net Atomic Charges
Atom Charge (a.u.) Spin (a.u.)
--------------------------------------------------------
1 C 0.280023 0.579729
2 C 0.280023 0.579729
3 C 0.280023 0.579729
4 C 0.280023 0.579729
5 H -0.280023 -0.079729
6 H -0.280023 -0.079729
7 H -0.280023 -0.079729
8 H -0.280023 -0.079729
--------------------------------------------------------
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 -21.4480 XY -0.0000 YY -21.4480
XZ -0.0000 YZ 0.0000 ZZ -27.2065
Octopole Moments (Debye-Ang^2)
XXX 0.0000 XXY -0.0000 XYY 0.0000
YYY 0.0000 XXZ -0.0000 XYZ -0.0000
YYZ -0.0000 XZZ 0.0000 YZZ 0.0000
ZZZ -0.0000
Hexadecapole Moments (Debye-Ang^3)
XXXX -107.4451 XXXY 0.0000 XXYY -45.6949
XYYY -0.0000 YYYY -107.4451 XXXZ -0.0000
XXYZ -0.0000 XYYZ 0.0000 YYYZ 0.0000
XXZZ -30.3959 XYZZ -0.0000 YYZZ -30.3959
XZZZ -0.0000 YZZZ 0.0000 ZZZZ -33.8254
-----------------------------------------------------------------
Archival summary:
1\1\compute-3-0.local\SP\ProcedureUnspecified\BasisUnspecified\44(3)\emonino\MonMar2217:15:362021MonMar2217:15:362021\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\\\@
Total job time: 1026.75s(wall), 1022.52s(cpu)
Mon Mar 22 17:15:36 2021
*************************************************************
* *
* Thank you very much for using Q-Chem. Have a nice day. *
* *
*************************************************************

7
D4h/spin-flip/SF-TDDFT/M11/AVTZ/q_chem Normal file
View File

@ -0,0 +1,7 @@
#!/bin/bash
#SBATCH --job-name=SF-M11
#SBATCH --nodes=1
#SBATCH -n 8
#SBATCH -p q-chem
#SBATCH --mem=20000
qchem CBD_sf_td_M11_avtz.inp CBD_sf_td_M11_avtz.log

49
D4h/spin-flip/SF-TDDFT/M11/AVTZ/slurm-1157686.out Normal file
View File

@ -0,0 +1,49 @@
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/D4h/spin-flip/SF-TDDFT/M11/AVTZ
input file: CBD_sf_td_M11_avtz.inp
output file: CBD_sf_td_M11_avtz.log
nprocs : 0
nthreads : 1
#
# qchem installation setting
#
QC: /share/apps/common/q-chem/5.2.1
QCAUX: /share/apps/common/q-chem/5.2.1/qcaux
QCPROG: /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s
QCPROG_S: /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s
PARALLEL: -DSERIAL
QCMPI: seq
#
# qchem directory setting
#
qcrun: qchem33648
QCSCRATCH: /mnt/beegfs/tmpdir
QCLOCALSCR:
QCTMPDIR: /mnt/beegfs/tmpdir
QCFILEPREF: /mnt/beegfs/tmpdir/qchem33648
QCSAVEDIR:
workdirs: /mnt/beegfs/tmpdir/qchem33648
workdir0: /mnt/beegfs/tmpdir/qchem33648
partmpdirs =
#
# parallel setting
#
invalid QCMPI (seq) option
QCRSH: ssh
QCMPI: seq
QCMPIRUN:
QCMACHINEFILE: /mnt/beegfs/tmpdir/qchem33648/hostfile
#
# env setting
#
exported envs: QC QCAUX QCSCRATCH QCRUNNAME QCFILEPREF QCPROG QCPROG_S GUIFILE
remove work dirs /mnt/beegfs/tmpdir/qchem33648.0 -- /mnt/beegfs/tmpdir/qchem33648.-1
rm -rf /mnt/beegfs/tmpdir/qchem33648

4
SF-ADC/sf-adc2-x/6-31+G_d/CBD_sf_adc2_x_6_31G_d.inp
View File

@ -21,9 +21,7 @@ METHOD = ADC(2)-X
BASIS = 6-31+G*
MEM_TOTAL = 4000
MEM_STATIC = 100
EE_TRIPLETS = 2
EE_SINGLETS = 2
SF_STATES = 2
SF_STATES = [2,2,0,0,0,0,0,0]
PURECART = 1111
SPIN_FLIP = TRUE
UNRESTRICTED = TRUE

654
SF-ADC/sf-adc2-x/6-31+G_d/CBD_sf_adc2_x_6_31G_d.log
View File

@ -1,7 +1,7 @@
Running Job 1 of 1 6-31+G_d/CBD_sf_adc2_x_6_31G_d.inp
qchem 6-31+G_d/CBD_sf_adc2_x_6_31G_d.inp_47056.0 /mnt/beegfs/tmpdir/qchem47056/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s 6-31+G_d/CBD_sf_adc2_x_6_31G_d.inp_47056.0 /mnt/beegfs/tmpdir/qchem47056/
qchem 6-31+G_d/CBD_sf_adc2_x_6_31G_d.inp_41239.0 /mnt/beegfs/tmpdir/qchem41239/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s 6-31+G_d/CBD_sf_adc2_x_6_31G_d.inp_41239.0 /mnt/beegfs/tmpdir/qchem41239/
Welcome to Q-Chem
A Quantum Leap Into The Future Of Chemistry
@ -73,12 +73,12 @@ qchem 6-31+G_d/CBD_sf_adc2_x_6_31G_d.inp_47056.0 /mnt/beegfs/tmpdir/qchem47056/
Parts of Q-Chem use Armadillo 8.300.2 (Tropical Shenanigans).
http://arma.sourceforge.net/
Q-Chem begins on Mon Jan 25 16:05:47 2021
Q-Chem begins on Tue Mar 23 10:23:55 2021
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem47056//
Scratch files written to /mnt/beegfs/tmpdir/qchem41239//
Jul1719 |scratch|qcdevops|jenkins|workspace|build_RNUM 6358
Processing $rem in /share/apps/common/q-chem/5.2.1/config/preferences:
MEM_TOTAL 5000
@ -114,9 +114,7 @@ METHOD = ADC(2)-X
BASIS = 6-31+G*
MEM_TOTAL = 4000
MEM_STATIC = 100
EE_TRIPLETS = 2
EE_SINGLETS = 2
SF_STATES = 2
SF_STATES = [2,2,0,0,0,0,0,0]
PURECART = 1111
SPIN_FLIP = TRUE
UNRESTRICTED = TRUE
@ -199,7 +197,7 @@ $end
12 -153.6179843900 4.43E-09 Convergence criterion met
---------------------------------------
<S^2> = 2.0160
SCF time: CPU 0.59 s wall 1.44 s
SCF time: CPU 0.59 s wall 0.78 s
SCF energy in the final basis set = -153.61798439
Total energy in the final basis set = -153.61798439
================================================================================
@ -369,360 +367,6 @@ $end
State 1: excitation energy = 0.0612 a.u. (converged)
------------------------------------------------------------
Starting Davidson for excited states of irrep B2g ...
--------------------------------------------------------------------------------
It NVec Conv Avg. Norm Max. Norm Conv. states Remark
--------------------------------------------------------------------------------
2 0 2.688e-01 4.034e-01 0.2765 n n Guess.
1 4 0 9.207e-02 1.547e-01 0.1800 n n
2 6 0 3.356e-02 5.404e-02 0.1719 n n
3 8 0 1.791e-02 2.585e-02 0.1694 n n
4 10 0 8.484e-03 1.243e-02 0.1688 n n
5 4 0 3.835e-03 5.491e-03 0.1687 n n Subspace collapsed.
6 6 0 3.150e-03 4.851e-03 0.1687 n n
7 8 0 2.144e-03 3.186e-03 0.1686 n n
8 10 0 1.963e-03 3.530e-03 0.1686 n n
9 4 0 1.597e-03 2.953e-03 0.1686 n n Subspace collapsed.
10 6 0 3.293e-03 6.491e-03 0.1686 n n
11 8 0 9.819e-03 1.962e-02 0.1686 n n
12 10 0 2.840e-02 5.679e-02 0.1686 n n
13 4 0 1.344e-02 2.688e-02 0.1686 n n Subspace collapsed.
14 6 0 1.016e-02 2.032e-02 0.1686 n n
15 8 0 5.409e-03 1.081e-02 0.1686 n n
16 10 0 3.971e-03 7.938e-03 0.1686 n n
17 4 0 3.040e-03 6.078e-03 0.1686 n n Subspace collapsed.
18 6 0 3.085e-03 6.168e-03 0.1686 n n
19 8 0 2.194e-03 4.386e-03 0.1686 n n
20 10 0 2.774e-03 5.547e-03 0.1686 n n
21 4 0 1.593e-03 3.185e-03 0.1686 n n Subspace collapsed.
22 6 0 1.895e-03 3.791e-03 0.1686 n n
23 8 0 1.624e-03 3.247e-03 0.1686 n n
24 10 0 1.982e-03 3.964e-03 0.1686 n n
25 4 0 1.371e-03 2.741e-03 0.1686 n n Subspace collapsed.
26 6 0 1.394e-03 2.787e-03 0.1686 n n
27 8 0 1.112e-03 2.224e-03 0.1686 n n
28 10 0 1.630e-03 3.261e-03 0.1686 n n
29 4 0 9.252e-04 1.850e-03 0.1686 n n Subspace collapsed.
30 6 0 1.070e-03 2.140e-03 0.1686 n n
31 8 0 9.587e-04 1.917e-03 0.1686 n n
32 10 0 1.122e-03 2.244e-03 0.1686 n n
33 4 0 8.081e-04 1.616e-03 0.1686 n n Subspace collapsed.
34 6 0 8.021e-04 1.604e-03 0.1686 n n
35 8 0 6.491e-04 1.298e-03 0.1686 n n
36 10 0 1.006e-03 2.013e-03 0.1686 n n
37 4 0 5.410e-04 1.082e-03 0.1686 n n Subspace collapsed.
38 6 0 6.122e-04 1.224e-03 0.1686 n n
39 8 1 5.777e-04 1.155e-03 0.1686 y n
40 10 1 6.375e-04 1.275e-03 0.1686 y n
41 4 1 4.835e-04 9.670e-04 0.1686 y n Subspace collapsed.
42 6 1 4.531e-04 9.062e-04 0.1686 y n
43 8 1 3.792e-04 7.585e-04 0.1686 y n
44 10 1 6.196e-04 1.239e-03 0.1686 y n
45 4 1 3.107e-04 6.215e-04 0.1686 y n Subspace collapsed.
46 6 1 3.464e-04 6.928e-04 0.1686 y n
47 8 1 3.389e-04 6.777e-04 0.1686 y n
48 10 1 3.710e-04 7.419e-04 0.1686 y n
49 4 1 2.838e-04 5.677e-04 0.1686 y n Subspace collapsed.
50 6 1 2.538e-04 5.076e-04 0.1686 y n
51 8 1 2.157e-04 4.313e-04 0.1686 y n
52 10 1 3.618e-04 7.236e-04 0.1686 y n
53 4 1 1.743e-04 3.485e-04 0.1686 y n Subspace collapsed.
54 6 1 1.965e-04 3.930e-04 0.1686 y n
55 8 1 1.922e-04 3.844e-04 0.1686 y n
56 10 1 2.231e-04 4.461e-04 0.1686 y n
57 4 1 1.623e-04 3.246e-04 0.1686 y n Subspace collapsed.
58 6 1 1.435e-04 2.870e-04 0.1686 y n
59 8 1 1.219e-04 2.438e-04 0.1686 y n
--------------------------------------------------------------------------------
Davidson Summary:
------------------------------------------------------------
State 0: excitation energy = 0.1686 a.u. (converged)
State 1: excitation energy = 0.1908 a.u. (not converged)
------------------------------------------------------------
Starting Davidson for excited states of irrep B3g ...
--------------------------------------------------------------------------------
It NVec Conv Avg. Norm Max. Norm Conv. states Remark
--------------------------------------------------------------------------------
2 0 2.545e-01 3.629e-01 0.2353 n n Guess.
1 4 0 7.339e-02 1.133e-01 0.1409 n n
2 6 0 2.826e-02 4.691e-02 0.1344 n n
3 8 0 1.396e-02 2.275e-02 0.1332 n n
4 10 0 8.602e-03 1.566e-02 0.1330 n n
5 4 0 5.113e-03 9.806e-03 0.1329 n n Subspace collapsed.
6 6 0 5.781e-02 1.156e-01 0.1329 n n
7 8 0 2.360e-02 4.719e-02 0.1329 n n
8 10 0 1.735e-02 3.470e-02 0.1329 n n
9 4 0 9.347e-03 1.869e-02 0.1329 n n Subspace collapsed.
10 6 0 1.214e-02 2.428e-02 0.1329 n n
11 8 0 3.966e-03 7.931e-03 0.1329 n n
12 10 0 2.682e-03 5.364e-03 0.1329 n n
13 4 0 1.413e-03 2.826e-03 0.1329 n n Subspace collapsed.
14 6 0 1.352e-03 2.704e-03 0.1329 n n
15 8 0 4.639e-04 9.278e-04 0.1329 n n
16 10 0 5.933e-04 1.187e-03 0.1329 n n
17 4 0 2.223e-04 4.446e-04 0.1329 n n Subspace collapsed.
18 6 0 3.250e-04 6.499e-04 0.1329 n n
19 8 1 1.386e-04 2.772e-04 0.1329 y n
20 10 1 1.262e-04 2.524e-04 0.1329 y n
21 4 1 6.654e-05 1.331e-04 0.1329 y n Subspace collapsed.
22 6 1 6.410e-05 1.282e-04 0.1329 y n
23 8 1 2.500e-05 4.999e-05 0.1329 y n
24 10 1 3.153e-05 6.306e-05 0.1329 y n
25 4 1 1.402e-05 2.804e-05 0.1329 y n Subspace collapsed.
26 6 1 1.754e-05 3.508e-05 0.1329 y n
27 8 1 7.986e-06 1.597e-05 0.1329 y n
28 10 1 7.632e-06 1.526e-05 0.1329 y n
29 4 1 3.767e-06 7.535e-06 0.1329 y n Subspace collapsed.
30 6 1 3.771e-06 7.542e-06 0.1329 y n
31 8 1 1.668e-06 3.336e-06 0.1329 y n
32 10 1 1.829e-06 3.658e-06 0.1329 y n
33 4 1 9.746e-07 1.949e-06 0.1329 y n Subspace collapsed.
34 6 1 1.089e-06 2.178e-06 0.1329 y n
35 8 2 4.868e-07 9.735e-07 0.1329 y y Converged.
--------------------------------------------------------------------------------
Davidson Summary:
------------------------------------------------------------
State 0: excitation energy = 0.1329 a.u. (converged)
State 1: excitation energy = 0.1537 a.u. (converged)
------------------------------------------------------------
Starting Davidson for excited states of irrep Au ...
--------------------------------------------------------------------------------
It NVec Conv Avg. Norm Max. Norm Conv. states Remark
--------------------------------------------------------------------------------
2 0 2.541e-01 3.607e-01 0.2454 n n Guess.
1 4 0 2.044e-01 3.915e-01 0.1461 n n
2 6 0 8.318e-02 1.613e-01 0.1368 n n
3 8 0 6.663e-02 1.287e-01 0.1341 n n
4 10 0 4.967e-02 9.653e-02 0.1328 n n
5 4 0 2.472e-02 4.512e-02 0.1322 n n Subspace collapsed.
6 6 0 1.691e-02 2.924e-02 0.1315 n n
7 8 0 1.150e-02 1.889e-02 0.1310 n n
8 10 0 5.765e-03 9.260e-03 0.1308 n n
9 4 0 2.370e-03 3.868e-03 0.1308 n n Subspace collapsed.
10 6 0 1.766e-03 3.016e-03 0.1308 n n
11 8 0 9.182e-04 1.319e-03 0.1308 n n
12 10 0 8.394e-04 1.300e-03 0.1308 n n
13 4 0 4.963e-04 7.499e-04 0.1308 n n Subspace collapsed.
14 6 0 4.320e-04 7.106e-04 0.1308 n n
15 8 0 2.699e-04 4.198e-04 0.1308 n n
16 10 0 2.193e-04 3.150e-04 0.1308 n n
17 4 0 1.670e-04 2.686e-04 0.1308 n n Subspace collapsed.
18 6 0 1.517e-04 2.492e-04 0.1308 n n
19 8 0 1.010e-04 1.657e-04 0.1308 n n
20 10 0 1.085e-04 1.838e-04 0.1308 n n
21 4 0 6.425e-05 1.096e-04 0.1308 n n Subspace collapsed.
22 6 0 6.145e-05 1.068e-04 0.1308 n n
23 8 0 4.099e-05 7.209e-05 0.1308 n n
24 10 0 3.649e-05 6.402e-05 0.1308 n n
25 4 0 2.777e-05 5.001e-05 0.1308 n n Subspace collapsed.
26 6 0 2.736e-05 4.975e-05 0.1308 n n
27 8 0 1.733e-05 3.182e-05 0.1308 n n
28 10 0 2.020e-05 3.764e-05 0.1308 n n
29 4 0 1.137e-05 2.122e-05 0.1308 n n Subspace collapsed.
30 6 0 1.198e-05 2.251e-05 0.1308 n n
31 8 0 7.764e-06 1.472e-05 0.1308 n n
32 10 0 7.036e-06 1.341e-05 0.1308 n n
33 4 0 5.382e-06 1.030e-05 0.1308 n n Subspace collapsed.
34 6 0 5.501e-06 1.057e-05 0.1308 n n
35 8 0 3.345e-06 6.464e-06 0.1308 n n
36 10 0 4.085e-06 7.945e-06 0.1308 n n
37 4 0 2.177e-06 4.233e-06 0.1308 n n Subspace collapsed.
38 6 0 2.319e-06 4.520e-06 0.1308 n n
39 8 1 1.628e-06 3.187e-06 0.1308 y n
40 10 1 1.387e-06 2.724e-06 0.1308 y n
41 4 1 1.007e-06 1.979e-06 0.1308 y n Subspace collapsed.
42 6 1 9.116e-07 1.794e-06 0.1308 y n
43 8 1 5.442e-07 1.074e-06 0.1308 y n
44 10 1 7.580e-07 1.500e-06 0.1308 y n
45 4 2 3.741e-07 7.400e-07 0.1308 y y Converged.
--------------------------------------------------------------------------------
Davidson Summary:
------------------------------------------------------------
State 0: excitation energy = 0.1308 a.u. (converged)
State 1: excitation energy = 0.1372 a.u. (converged)
------------------------------------------------------------
Starting Davidson for excited states of irrep B1u ...
--------------------------------------------------------------------------------
It NVec Conv Avg. Norm Max. Norm Conv. states Remark
--------------------------------------------------------------------------------
2 0 2.501e-01 3.559e-01 0.2460 n n Guess.
1 4 0 1.034e-01 1.811e-01 0.1514 n n
2 6 0 3.548e-02 6.251e-02 0.1442 n n
3 8 0 2.180e-02 3.926e-02 0.1428 n n
4 10 0 3.535e-02 7.033e-02 0.1425 n n
5 4 0 1.979e-02 3.945e-02 0.1424 n n Subspace collapsed.
6 6 0 6.259e-02 1.252e-01 0.1424 n n
7 8 0 4.266e-02 8.530e-02 0.1424 n n
8 10 0 2.906e-02 5.811e-02 0.1424 n n
9 4 0 1.681e-02 3.362e-02 0.1424 n n Subspace collapsed.
10 6 0 1.818e-02 3.636e-02 0.1424 n n
11 8 0 8.701e-03 1.740e-02 0.1424 n n
12 10 0 7.316e-03 1.463e-02 0.1424 n n
13 4 0 4.013e-03 8.025e-03 0.1424 n n Subspace collapsed.
14 6 0 4.385e-03 8.768e-03 0.1424 n n
15 8 0 1.952e-03 3.903e-03 0.1424 n n
16 10 0 2.129e-03 4.258e-03 0.1424 n n
17 4 0 1.057e-03 2.114e-03 0.1424 n n Subspace collapsed.
18 6 0 1.288e-03 2.576e-03 0.1424 n n
19 8 0 5.943e-04 1.189e-03 0.1424 n n
20 10 0 6.322e-04 1.264e-03 0.1424 n n
21 4 0 3.433e-04 6.866e-04 0.1424 n n Subspace collapsed.
22 6 0 3.739e-04 7.478e-04 0.1424 n n
23 8 0 1.834e-04 3.668e-04 0.1424 n n
24 10 0 2.123e-04 4.245e-04 0.1424 n n
25 4 0 1.062e-04 2.124e-04 0.1424 n n Subspace collapsed.
26 6 0 1.242e-04 2.485e-04 0.1424 n n
27 8 1 5.982e-05 1.196e-04 0.1424 y n
28 10 1 6.490e-05 1.298e-04 0.1424 y n
29 4 1 3.673e-05 7.346e-05 0.1424 y n Subspace collapsed.
30 6 1 4.042e-05 8.085e-05 0.1424 y n
31 8 1 2.077e-05 4.154e-05 0.1424 y n
32 10 1 2.400e-05 4.801e-05 0.1424 y n
33 4 1 1.199e-05 2.398e-05 0.1424 y n Subspace collapsed.
34 6 1 1.369e-05 2.737e-05 0.1424 y n
35 8 1 6.682e-06 1.336e-05 0.1424 y n
36 10 1 7.256e-06 1.451e-05 0.1424 y n
37 4 1 4.199e-06 8.398e-06 0.1424 y n Subspace collapsed.
38 6 1 4.715e-06 9.431e-06 0.1424 y n
39 8 1 2.425e-06 4.849e-06 0.1424 y n
40 10 1 2.860e-06 5.720e-06 0.1424 y n
41 4 1 1.382e-06 2.765e-06 0.1424 y n Subspace collapsed.
42 6 1 1.586e-06 3.172e-06 0.1424 y n
43 8 1 7.726e-07 1.545e-06 0.1424 y n
44 10 1 8.421e-07 1.684e-06 0.1424 y n
45 4 2 4.918e-07 9.836e-07 0.1424 y y Converged.
--------------------------------------------------------------------------------
Davidson Summary:
------------------------------------------------------------
State 0: excitation energy = 0.1424 a.u. (converged)
State 1: excitation energy = 0.1630 a.u. (converged)
------------------------------------------------------------
Starting Davidson for excited states of irrep B2u ...
--------------------------------------------------------------------------------
It NVec Conv Avg. Norm Max. Norm Conv. states Remark
--------------------------------------------------------------------------------
2 0 2.670e-01 3.938e-01 0.2620 n n Guess.
1 4 0 1.390e-01 2.603e-01 0.1760 n n
2 6 0 8.670e-02 1.692e-01 0.1680 n n
3 8 0 7.182e-02 1.426e-01 0.1666 n n
4 10 0 3.653e-02 7.042e-02 0.1661 n n
5 4 0 2.801e-02 4.407e-02 0.1652 n n Subspace collapsed.
6 6 0 1.915e-02 3.497e-02 0.1626 n n
7 8 0 1.017e-02 1.934e-02 0.1607 n n
8 10 0 5.156e-03 9.527e-03 0.1603 n n
9 4 0 2.403e-03 4.201e-03 0.1602 n n Subspace collapsed.
10 6 0 2.311e-03 3.599e-03 0.1602 n n
11 8 0 1.180e-03 1.806e-03 0.1602 n n
12 10 0 9.454e-04 1.374e-03 0.1602 n n
13 4 0 6.400e-04 9.377e-04 0.1602 n n Subspace collapsed.
14 6 0 6.549e-04 9.698e-04 0.1602 n n
15 8 0 3.147e-04 4.760e-04 0.1602 n n
16 10 0 2.753e-04 4.437e-04 0.1602 n n
17 4 0 1.707e-04 2.813e-04 0.1602 n n Subspace collapsed.
18 6 0 2.342e-04 3.942e-04 0.1602 n n
19 8 0 1.112e-04 1.923e-04 0.1602 n n
20 10 0 1.053e-04 1.880e-04 0.1602 n n
21 4 0 5.814e-05 1.030e-04 0.1602 n n Subspace collapsed.
22 6 0 6.766e-05 1.221e-04 0.1602 n n
23 8 0 3.282e-05 6.028e-05 0.1602 n n
24 10 0 3.179e-05 5.911e-05 0.1602 n n
25 4 0 2.040e-05 3.805e-05 0.1602 n n Subspace collapsed.
26 6 0 2.444e-05 4.599e-05 0.1602 n n
27 8 0 1.320e-05 2.515e-05 0.1602 n n
28 10 0 1.255e-05 2.417e-05 0.1602 n n
29 4 0 6.732e-06 1.294e-05 0.1602 n n Subspace collapsed.
30 6 0 7.788e-06 1.506e-05 0.1602 n n
31 8 0 3.869e-06 7.520e-06 0.1602 n n
32 10 0 3.600e-06 7.033e-06 0.1602 n n
33 4 0 2.517e-06 4.919e-06 0.1602 n n Subspace collapsed.
34 6 0 3.178e-06 6.236e-06 0.1602 n n
35 8 1 1.473e-06 2.902e-06 0.1602 y n
36 10 1 1.607e-06 3.175e-06 0.1602 y n
37 4 1 8.427e-07 1.665e-06 0.1602 y n Subspace collapsed.
38 6 1 1.092e-06 2.161e-06 0.1602 y n
39 8 2 4.264e-07 8.453e-07 0.1602 y y Converged.
--------------------------------------------------------------------------------
Davidson Summary:
------------------------------------------------------------
State 0: excitation energy = 0.1602 a.u. (converged)
State 1: excitation energy = 0.1666 a.u. (converged)
------------------------------------------------------------
Starting Davidson for excited states of irrep B3u ...
--------------------------------------------------------------------------------
It NVec Conv Avg. Norm Max. Norm Conv. states Remark
--------------------------------------------------------------------------------
2 0 2.665e-01 3.987e-01 0.3214 n n Guess.
1 4 0 1.529e-01 2.541e-01 0.2426 n n
2 6 0 8.270e-02 1.505e-01 0.1826 n n
3 8 0 8.246e-02 1.573e-01 0.1229 n n
4 10 0 5.722e-02 8.886e-02 0.0949 n n
5 4 0 3.329e-02 5.465e-02 0.0897 n n Subspace collapsed.
6 6 0 3.475e-02 6.617e-02 0.0874 n n
7 8 0 2.805e-02 5.475e-02 0.0868 n n
8 10 0 2.795e-02 5.553e-02 0.0867 n n
9 4 0 1.419e-02 2.827e-02 0.0867 n n Subspace collapsed.
10 6 0 1.056e-02 2.109e-02 0.0866 n n
11 8 0 1.146e-02 2.291e-02 0.0866 n n
12 10 0 1.319e-02 2.637e-02 0.0866 n n
13 4 0 7.963e-03 1.593e-02 0.0866 n n Subspace collapsed.
14 6 0 9.437e-03 1.887e-02 0.0866 n n
15 8 0 9.525e-03 1.905e-02 0.0866 n n
16 10 0 1.124e-02 2.249e-02 0.0866 n n
17 4 0 5.679e-03 1.136e-02 0.0866 n n Subspace collapsed.
18 6 0 5.062e-03 1.012e-02 0.0866 n n
19 8 0 3.060e-03 6.121e-03 0.0866 n n
20 10 0 3.632e-03 7.264e-03 0.0866 n n
21 4 1 2.071e-03 4.142e-03 0.0866 y n Subspace collapsed.
22 6 1 3.172e-03 6.343e-03 0.0866 y n
23 8 1 2.513e-03 5.026e-03 0.0866 y n
24 10 1 2.914e-03 5.828e-03 0.0866 y n
25 4 1 1.439e-03 2.877e-03 0.0866 y n Subspace collapsed.
26 6 1 1.478e-03 2.956e-03 0.0866 y n
27 8 1 8.938e-04 1.788e-03 0.0866 y n
28 10 1 1.025e-03 2.049e-03 0.0866 y n
29 4 1 6.128e-04 1.226e-03 0.0866 y n Subspace collapsed.
30 6 1 9.167e-04 1.833e-03 0.0866 y n
31 8 1 7.211e-04 1.442e-03 0.0866 y n
32 10 1 7.545e-04 1.509e-03 0.0866 y n
33 4 1 4.421e-04 8.843e-04 0.0866 y n Subspace collapsed.
34 6 1 4.383e-04 8.765e-04 0.0866 y n
35 8 1 2.385e-04 4.769e-04 0.0866 y n
36 10 1 3.295e-04 6.590e-04 0.0866 y n
37 4 1 1.599e-04 3.197e-04 0.0866 y n Subspace collapsed.
38 6 1 2.642e-04 5.283e-04 0.0866 y n
39 8 1 1.908e-04 3.817e-04 0.0866 y n
40 10 1 2.076e-04 4.153e-04 0.0866 y n
41 4 1 1.261e-04 2.522e-04 0.0866 y n Subspace collapsed.
42 5 1 1.160e-04 2.321e-04 0.0866 y n
43 6 1 7.396e-05 1.479e-04 0.0866 y n
44 7 1 9.514e-05 1.903e-04 0.0866 y n
45 8 1 1.106e-04 2.211e-04 0.0866 y n
46 9 1 6.678e-05 1.336e-04 0.0866 y n
47 10 1 4.110e-05 8.220e-05 0.0866 y n
48 3 1 2.051e-05 4.103e-05 0.0866 y n Subspace collapsed.
49 4 1 1.892e-05 3.785e-05 0.0866 y n
50 5 1 1.047e-05 2.094e-05 0.0866 y n
51 6 1 5.023e-06 1.005e-05 0.0866 y n
52 7 1 4.759e-06 9.519e-06 0.0866 y n
53 8 1 3.315e-06 6.630e-06 0.0866 y n
54 9 1 3.813e-06 7.625e-06 0.0866 y n
55 10 1 4.101e-06 8.202e-06 0.0866 y n
56 3 1 1.860e-06 3.719e-06 0.0866 y n Subspace collapsed.
57 4 1 1.981e-06 3.963e-06 0.0866 y n
58 5 1 1.294e-06 2.588e-06 0.0866 y n
59 6 1 1.250e-06 2.500e-06 0.0866 y n
--------------------------------------------------------------------------------
Davidson Summary:
------------------------------------------------------------
State 0: excitation energy = 0.0866 a.u. (converged)
State 1: excitation energy = 0.1853 a.u. (not converged)
------------------------------------------------------------
--------------------------------------------------------------------------------
Excited State Summary
@ -730,7 +374,7 @@ $end
Performing a spin-flip ADC calculation
--------------------------------------------------------------------------------
Excited state 1 (B1g) [converged]
Excited state 1 (B1g) [converged]
----------------------------------------------------------------------------
Term symbol: 2 (-) Ag R^2 = 1.13710e-09
@ -753,7 +397,7 @@ $end
----------------------------------------------------------------------------
Excited state 2 (Ag) [converged]
Excited state 2 (Ag) [converged]
----------------------------------------------------------------------------
Term symbol: 1 (-) B1g R^2 = 5.16122e-07
@ -776,7 +420,7 @@ $end
----------------------------------------------------------------------------
Excited state 3 (Ag) [converged]
Excited state 3 (Ag) [converged]
----------------------------------------------------------------------------
Term symbol: 2 (-) B1g R^2 = 9.48019e-07
@ -799,7 +443,7 @@ $end
----------------------------------------------------------------------------
Excited state 4 (B1g) [converged]
Excited state 4 (B1g) [converged]
----------------------------------------------------------------------------
Term symbol: 3 (-) Ag R^2 = 6.94716e-07
@ -822,278 +466,8 @@ $end
----------------------------------------------------------------------------
Excited state 5 (B3u) [converged]
----------------------------------------------------------------------------
Term symbol: 1 (-) B2u R^2 = 2.34095e-13
Total energy: -154.0250480054 a.u.
Excitation energy: 2.357755 eV
Osc. strength: 0.000000
Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000]
<i|r^2|0> [a.u.]: [ 0.000000, 0.000000, 0.000000]
V1^2 = 0.4114, V2^2 = 0.5886
Important amplitudes:
occ i occ j vir a vir b v
-------------------------------------------------------------
1 (B3g) A 2 (Au ) B -0.4031
1 (B1u) A 1 (B2g) B 0.4002
-------------------------------------------------------------
----------------------------------------------------------------------------
Excited state 6 (Au) [converged]
----------------------------------------------------------------------------
Term symbol: 1 (-) B1u R^2 = 1.10356e-07
Total energy: -153.9809375478 a.u.
Excitation energy: 3.558062 eV
Osc. strength: 0.000000
Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000]
<i|r^2|0> [a.u.]: [ 0.000000, 0.000000, 0.000000]
V1^2 = 0.8962, V2^2 = 0.1038
Important amplitudes:
occ i occ j vir a vir b v
-------------------------------------------------------------
1 (B3g) A 4 (B3u) B 0.7147
3 (B2u) A 1 (B2g) B 0.4684
-------------------------------------------------------------
----------------------------------------------------------------------------
Excited state 7 (B3g) [converged]
----------------------------------------------------------------------------
Term symbol: 1 (-) B2g R^2 = 1.34766e-10
Total energy: -153.9787825872 a.u.
Excitation energy: 3.616701 eV
Osc. strength: 0.000000
Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000]
<i|r^2|0> [a.u.]: [ 0.000000, 0.000000, 0.000000]
V1^2 = 0.9039, V2^2 = 0.0961
Important amplitudes:
occ i occ j vir a vir b v
-------------------------------------------------------------
1 (B3g) A 5 (Ag ) B 0.9182
1 (B3g) A 7 (Ag ) B 0.1745
-------------------------------------------------------------
----------------------------------------------------------------------------
Excited state 8 (Au) [converged]
----------------------------------------------------------------------------
Term symbol: 2 (-) B1u R^2 = 7.40017e-07
Total energy: -153.9744928894 a.u.
Excitation energy: 3.733430 eV
Osc. strength: 0.000000
Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000]
<i|r^2|0> [a.u.]: [ 0.000000, 0.000000, 0.000000]
V1^2 = 0.8441, V2^2 = 0.1559
Important amplitudes:
occ i occ j vir a vir b v
-------------------------------------------------------------
3 (B2u) A 1 (B2g) B 0.7154
1 (B3g) A 4 (B3u) B -0.4793
-------------------------------------------------------------
----------------------------------------------------------------------------
Excited state 9 (B1u) [converged]
----------------------------------------------------------------------------
Term symbol: 1 (-) Au R^2 = 6.44486e-10
Total energy: -153.9692788218 a.u.
Excitation energy: 3.875312 eV
Osc. strength: 0.000000
Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000]
<i|r^2|0> [a.u.]: [ 0.000000, 0.000000, 0.000000]
V1^2 = 0.9084, V2^2 = 0.0916
Important amplitudes:
occ i occ j vir a vir b v
-------------------------------------------------------------
1 (B3g) A 4 (B2u) B 0.9211
1 (B3g) A 6 (B2u) B 0.1767
-------------------------------------------------------------
----------------------------------------------------------------------------
Excited state 10 (B3g) [converged]
----------------------------------------------------------------------------
Term symbol: 2 (-) B2g R^2 = 9.73518e-07
Total energy: -153.9580182774 a.u.
Excitation energy: 4.181727 eV
Osc. strength: 0.000000
Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000]
<i|r^2|0> [a.u.]: [ 0.000000, 0.000000, 0.000000]
V1^2 = 0.0045, V2^2 = 0.9955
Important amplitudes:
occ i occ j vir a vir b v
-------------------------------------------------------------
1 (B2g) A 1 (B3g) A 5 (Ag ) A 1 (B2g) B 0.4209
1 (B2g) A 1 (B3g) A 5 (Ag ) A 2 (B2g) B 0.1915
-------------------------------------------------------------
----------------------------------------------------------------------------
Excited state 11 (B2u) [converged]
----------------------------------------------------------------------------
Term symbol: 1 (-) B3u R^2 = 1.11861e-07
Total energy: -153.9515279374 a.u.
Excitation energy: 4.358338 eV
Osc. strength: 0.000000
Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000]
<i|r^2|0> [a.u.]: [ 0.000000, 0.000000, 0.000000]
V1^2 = 0.4218, V2^2 = 0.5782
Important amplitudes:
occ i occ j vir a vir b v
-------------------------------------------------------------
1 (B2g) A 2 (Au ) B -0.3639
1 (B1u) A 1 (B3g) B 0.3591
-------------------------------------------------------------
----------------------------------------------------------------------------
Excited state 12 (B1u) [converged]
----------------------------------------------------------------------------
Term symbol: 2 (-) Au R^2 = 9.83626e-07
Total energy: -153.9486506092 a.u.
Excitation energy: 4.436634 eV
Osc. strength: 0.000000
Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000]
<i|r^2|0> [a.u.]: [ 0.000000, 0.000000, 0.000000]
V1^2 = 0.0041, V2^2 = 0.9959
Important amplitudes:
occ i occ j vir a vir b v
-------------------------------------------------------------
1 (B2g) A 1 (B3g) A 4 (B2u) A 1 (B2g) B 0.4290
1 (B2g) A 1 (B3g) A 4 (B2u) A 2 (B2g) B 0.1948
-------------------------------------------------------------
----------------------------------------------------------------------------
Excited state 13 (B2u) [converged]
----------------------------------------------------------------------------
Term symbol: 2 (-) B3u R^2 = 8.45344e-07
Total energy: -153.9451051026 a.u.
Excitation energy: 4.533112 eV
Osc. strength: 0.000000
Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000]
<i|r^2|0> [a.u.]: [ 0.000000, 0.000000, 0.000000]
V1^2 = 0.8624, V2^2 = 0.1376
Important amplitudes:
occ i occ j vir a vir b v
-------------------------------------------------------------
1 (B3g) A 2 (B1u) B 0.9055
1 (B2g) A 2 (Au ) B 0.1093
-------------------------------------------------------------
----------------------------------------------------------------------------
Excited state 14 (B2g) [converged]
----------------------------------------------------------------------------
Term symbol: 1 (-) B3g R^2 = 4.83005e-09
Total energy: -153.9430652298 a.u.
Excitation energy: 4.588620 eV
Osc. strength: 0.000000
Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000]
<i|r^2|0> [a.u.]: [ 0.000000, 0.000000, 0.000000]
V1^2 = 0.9011, V2^2 = 0.0989
Important amplitudes:
occ i occ j vir a vir b v
-------------------------------------------------------------
1 (B3g) A 3 (B1g) B 0.8933
1 (B3g) A 5 (B1g) B -0.2127
-------------------------------------------------------------
----------------------------------------------------------------------------
Excited state 15 (B3u) [not converged]
----------------------------------------------------------------------------
Term symbol: 2 (-) B2u R^2 = 2.50046e-06
Total energy: -153.9264085591 a.u.
Excitation energy: 5.041871 eV
V1^2 = 0.5472, V2^2 = 0.4528
Important amplitudes:
occ i occ j vir a vir b v
-------------------------------------------------------------
1 (B3g) A 1 (Au ) B 0.4243
1 (B1u) A 1 (B2g) B 0.4226
-------------------------------------------------------------
----------------------------------------------------------------------------
Excited state 16 (B2g) [not converged]
----------------------------------------------------------------------------
Term symbol: 2 (-) B3g R^2 = 2.43806e-04
Total energy: -153.9209416198 a.u.
Excitation energy: 5.190634 eV
V1^2 = 0.1391, V2^2 = 0.8609
Important amplitudes:
occ i occ j vir a vir b v
-------------------------------------------------------------
1 (B2g) A 1 (B3g) A 3 (B1g) A 1 (B2g) B 0.3818
4 (Ag ) A 1 (B2g) B -0.3414
-------------------------------------------------------------
----------------------------------------------------------------------------
--------------------------------------------------------------------------------
Time of ADC calculation: CPU 562.74 s wall 569.10 s
Time of ADC calculation: CPU 67.19 s wall 68.80 s
================================================================================
--------------------------------------------------------------
@ -1193,10 +567,10 @@ $end
XZZZ -0.0000 YZZZ 0.0000 ZZZZ -38.9819
-----------------------------------------------------------------
Archival summary:
1\1\compute-3-0.local\SP\HF\6-31+G*\44(3)\emonino\MonJan2516:15:192021MonJan2516:15:192021\0\\#,HF,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\\@
1\1\compute-3-0.local\SP\HF\6-31+G*\44(3)\emonino\TueMar2310:25:062021TueMar2310:25:062021\0\\#,HF,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: 572.11s(wall), 564.34s(cpu)
Mon Jan 25 16:15:19 2021
Total job time: 70.80s(wall), 68.82s(cpu)
Tue Mar 23 10:25:06 2021
*************************************************************
* *

3
SF-ADC/sf-adc2-x/AVDZ/CBD_sf_adc2_x_avdz.inp
View File

@ -21,8 +21,7 @@ METHOD = ADC(2)-X
BASIS = aug-cc-pVDZ
MEM_TOTAL = 4000
MEM_STATIC = 100
SF_STATES = 2
PURECART = 1111
SF_STATES = [2,2,0,0,0,0,0,0]
SPIN_FLIP = TRUE
UNRESTRICTED = TRUE
RPA = FALSE

670
SF-ADC/sf-adc2-x/AVDZ/CBD_sf_adc2_x_avdz.log
View File

@ -1,7 +1,7 @@
Running Job 1 of 1 AVDZ/CBD_sf_adc2_avdz.inp
qchem AVDZ/CBD_sf_adc2_avdz.inp_5604.0 /mnt/beegfs/tmpdir/qchem5604/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s AVDZ/CBD_sf_adc2_avdz.inp_5604.0 /mnt/beegfs/tmpdir/qchem5604/
Running Job 1 of 1 AVDZ/CBD_sf_adc2_x_avdz.inp
qchem AVDZ/CBD_sf_adc2_x_avdz.inp_41443.0 /mnt/beegfs/tmpdir/qchem41443/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s AVDZ/CBD_sf_adc2_x_avdz.inp_41443.0 /mnt/beegfs/tmpdir/qchem41443/
Welcome to Q-Chem
A Quantum Leap Into The Future Of Chemistry
@ -73,12 +73,12 @@ qchem AVDZ/CBD_sf_adc2_avdz.inp_5604.0 /mnt/beegfs/tmpdir/qchem5604/ 0
Parts of Q-Chem use Armadillo 8.300.2 (Tropical Shenanigans).
http://arma.sourceforge.net/
Q-Chem begins on Tue Jan 26 09:04:45 2021
Q-Chem begins on Tue Mar 23 10:26:19 2021
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem5604//
Scratch files written to /mnt/beegfs/tmpdir/qchem41443//
Jul1719 |scratch|qcdevops|jenkins|workspace|build_RNUM 6358
Processing $rem in /share/apps/common/q-chem/5.2.1/config/preferences:
MEM_TOTAL 5000
@ -114,8 +114,7 @@ METHOD = ADC(2)-X
BASIS = aug-cc-pVDZ
MEM_TOTAL = 4000
MEM_STATIC = 100
SF_STATES = 2
PURECART = 1111
SF_STATES = [2,2,0,0,0,0,0,0]
SPIN_FLIP = TRUE
UNRESTRICTED = TRUE
RPA = FALSE
@ -192,7 +191,7 @@ $end
12 -153.6325392165 3.17E-09 Convergence criterion met
---------------------------------------
<S^2> = 2.0178
SCF time: CPU 4.95 s wall 5.63 s
SCF time: CPU 4.99 s wall 5.18 s
SCF energy in the final basis set = -153.63253922
Total energy in the final basis set = -153.63253922
================================================================================
@ -388,378 +387,6 @@ $end
State 1: excitation energy = 0.0608 a.u. (converged)
------------------------------------------------------------
Starting Davidson for excited states of irrep B2g ...
--------------------------------------------------------------------------------
It NVec Conv Avg. Norm Max. Norm Conv. states Remark
--------------------------------------------------------------------------------
2 0 2.585e-01 3.877e-01 0.2677 n n Guess.
1 4 0 9.023e-02 1.376e-01 0.1768 n n
2 6 0 3.181e-02 4.608e-02 0.1674 n n
3 8 0 2.590e-02 4.018e-02 0.1632 n n
4 10 0 1.311e-02 2.126e-02 0.1612 n n
5 4 0 6.089e-03 9.556e-03 0.1609 n n Subspace collapsed.
6 6 0 3.639e-03 5.734e-03 0.1607 n n
7 8 0 2.423e-03 3.943e-03 0.1607 n n
8 10 0 1.394e-03 2.246e-03 0.1607 n n
9 4 0 8.480e-04 1.367e-03 0.1607 n n Subspace collapsed.
10 6 0 1.285e-03 2.332e-03 0.1607 n n
11 8 0 1.758e-03 3.400e-03 0.1607 n n
12 10 0 5.723e-03 1.143e-02 0.1607 n n
13 4 0 3.121e-03 6.233e-03 0.1607 n n Subspace collapsed.
14 6 0 3.948e-03 7.892e-03 0.1607 n n
15 8 0 2.723e-03 5.443e-03 0.1607 n n
16 10 0 3.275e-03 6.547e-03 0.1607 n n
17 4 0 2.429e-03 4.856e-03 0.1607 n n Subspace collapsed.
18 6 0 3.946e-03 7.891e-03 0.1607 n n
19 8 0 3.975e-03 7.949e-03 0.1607 n n
20 10 0 9.951e-03 1.990e-02 0.1607 n n
21 4 0 4.567e-03 9.135e-03 0.1607 n n Subspace collapsed.
22 6 0 5.763e-03 1.153e-02 0.1607 n n
23 8 0 3.673e-03 7.346e-03 0.1607 n n
24 10 0 4.862e-03 9.723e-03 0.1607 n n
25 4 0 3.391e-03 6.783e-03 0.1607 n n Subspace collapsed.
26 6 0 5.697e-03 1.139e-02 0.1607 n n
27 8 0 4.901e-03 9.802e-03 0.1607 n n
28 10 0 1.019e-02 2.037e-02 0.1607 n n
29 4 0 4.581e-03 9.163e-03 0.1607 n n Subspace collapsed.
30 6 0 5.417e-03 1.083e-02 0.1607 n n
31 8 0 3.177e-03 6.353e-03 0.1607 n n
32 10 0 4.082e-03 8.163e-03 0.1607 n n
33 4 0 2.903e-03 5.806e-03 0.1607 n n Subspace collapsed.
34 6 0 4.612e-03 9.223e-03 0.1607 n n
35 8 0 3.935e-03 7.871e-03 0.1607 n n
36 10 0 6.921e-03 1.384e-02 0.1607 n n
37 4 1 3.255e-03 6.510e-03 0.1607 y n Subspace collapsed.
38 6 1 3.463e-03 6.926e-03 0.1607 y n
39 8 1 2.004e-03 4.008e-03 0.1607 y n
40 10 1 2.580e-03 5.161e-03 0.1607 y n
41 4 1 1.840e-03 3.680e-03 0.1607 y n Subspace collapsed.
42 6 1 2.871e-03 5.743e-03 0.1607 y n
43 8 1 2.384e-03 4.768e-03 0.1607 y n
44 10 1 4.069e-03 8.138e-03 0.1607 y n
45 4 1 1.913e-03 3.825e-03 0.1607 y n Subspace collapsed.
46 6 1 1.978e-03 3.956e-03 0.1607 y n
47 8 1 1.147e-03 2.295e-03 0.1607 y n
48 10 1 1.468e-03 2.936e-03 0.1607 y n
49 4 1 1.056e-03 2.112e-03 0.1607 y n Subspace collapsed.
50 6 1 1.627e-03 3.255e-03 0.1607 y n
51 8 1 1.346e-03 2.693e-03 0.1607 y n
52 10 1 2.266e-03 4.533e-03 0.1607 y n
53 4 1 1.067e-03 2.135e-03 0.1607 y n Subspace collapsed.
54 6 1 1.090e-03 2.181e-03 0.1607 y n
55 8 1 6.383e-04 1.277e-03 0.1607 y n
56 10 1 8.073e-04 1.615e-03 0.1607 y n
57 4 1 5.861e-04 1.172e-03 0.1607 y n Subspace collapsed.
58 6 1 8.944e-04 1.789e-03 0.1607 y n
59 8 1 7.411e-04 1.482e-03 0.1607 y n
--------------------------------------------------------------------------------
Davidson Summary:
------------------------------------------------------------
State 0: excitation energy = 0.1607 a.u. (converged)
State 1: excitation energy = 0.1788 a.u. (not converged)
------------------------------------------------------------
Starting Davidson for excited states of irrep B3g ...
--------------------------------------------------------------------------------
It NVec Conv Avg. Norm Max. Norm Conv. states Remark
--------------------------------------------------------------------------------
2 0 2.491e-01 3.566e-01 0.2245 n n Guess.
1 4 0 8.252e-02 1.184e-01 0.1299 n n
2 6 0 3.173e-02 4.932e-02 0.1206 n n
3 8 0 1.596e-02 2.551e-02 0.1180 n n
4 10 0 6.498e-03 9.687e-03 0.1175 n n
5 4 0 3.004e-03 4.545e-03 0.1174 n n Subspace collapsed.
6 6 0 1.052e-02 2.094e-02 0.1174 n n
7 8 0 4.903e-02 9.805e-02 0.1174 n n
8 10 0 2.943e-02 5.885e-02 0.1174 n n
9 4 0 2.196e-02 4.391e-02 0.1174 n n Subspace collapsed.
10 6 0 1.903e-02 3.806e-02 0.1174 n n
11 8 0 1.142e-02 2.284e-02 0.1174 n n
12 10 0 5.382e-03 1.076e-02 0.1174 n n
13 4 0 3.333e-03 6.665e-03 0.1174 n n Subspace collapsed.
14 6 0 2.395e-03 4.790e-03 0.1174 n n
15 8 0 1.187e-03 2.373e-03 0.1174 n n
16 10 0 8.843e-04 1.769e-03 0.1174 n n
17 4 0 6.220e-04 1.244e-03 0.1174 n n Subspace collapsed.
18 6 0 6.508e-04 1.302e-03 0.1174 n n
19 8 0 2.742e-04 5.484e-04 0.1174 n n
20 10 0 1.990e-04 3.981e-04 0.1174 n n
21 4 0 1.132e-04 2.264e-04 0.1174 n n Subspace collapsed.
22 6 0 9.593e-05 1.919e-04 0.1174 n n
23 8 1 4.085e-05 8.169e-05 0.1174 y n
24 10 1 3.148e-05 6.295e-05 0.1174 y n
25 4 1 2.271e-05 4.542e-05 0.1174 y n Subspace collapsed.
26 6 1 2.286e-05 4.573e-05 0.1174 y n
27 8 1 9.208e-06 1.842e-05 0.1174 y n
28 10 1 8.238e-06 1.648e-05 0.1174 y n
29 4 1 3.959e-06 7.918e-06 0.1174 y n Subspace collapsed.
30 6 1 3.515e-06 7.030e-06 0.1174 y n
31 8 1 1.556e-06 3.113e-06 0.1174 y n
32 10 1 1.167e-06 2.334e-06 0.1174 y n
33 4 1 8.329e-07 1.666e-06 0.1174 y n Subspace collapsed.
34 6 1 7.348e-07 1.470e-06 0.1174 y n
35 8 2 3.725e-07 7.449e-07 0.1174 y y Converged.
--------------------------------------------------------------------------------
Davidson Summary:
------------------------------------------------------------
State 0: excitation energy = 0.1174 a.u. (converged)
State 1: excitation energy = 0.1332 a.u. (converged)
------------------------------------------------------------
Starting Davidson for excited states of irrep Au ...
--------------------------------------------------------------------------------
It NVec Conv Avg. Norm Max. Norm Conv. states Remark
--------------------------------------------------------------------------------
2 0 2.505e-01 3.562e-01 0.2372 n n Guess.
1 4 0 1.107e-01 1.916e-01 0.1401 n n
2 6 0 3.954e-02 6.683e-02 0.1309 n n
3 8 0 3.894e-02 6.998e-02 0.1277 n n
4 10 0 2.390e-02 4.547e-02 0.1266 n n
5 4 0 2.378e-02 4.652e-02 0.1264 n n Subspace collapsed.
6 6 0 4.667e-02 9.277e-02 0.1263 n n
7 8 0 4.755e-02 9.421e-02 0.1260 n n
8 10 0 2.114e-02 4.118e-02 0.1257 n n
9 4 0 1.402e-02 2.704e-02 0.1256 n n Subspace collapsed.
10 6 0 1.578e-02 3.008e-02 0.1255 n n
11 8 0 1.300e-02 2.457e-02 0.1253 n n
12 10 0 1.173e-02 2.209e-02 0.1252 n n
13 4 0 6.222e-03 1.164e-02 0.1252 n n Subspace collapsed.
14 6 0 5.036e-03 9.410e-03 0.1251 n n
15 8 0 3.793e-03 7.137e-03 0.1251 n n
16 10 0 3.017e-03 5.721e-03 0.1251 n n
17 4 0 1.830e-03 3.469e-03 0.1251 n n Subspace collapsed.
18 6 0 2.102e-03 4.006e-03 0.1251 n n
19 8 0 1.804e-03 3.469e-03 0.1251 n n
20 10 0 1.478e-03 2.852e-03 0.1251 n n
21 4 0 9.320e-04 1.802e-03 0.1251 n n Subspace collapsed.
22 6 0 8.962e-04 1.739e-03 0.1251 n n
23 8 0 5.509e-04 1.074e-03 0.1251 n n
24 10 0 4.811e-04 9.404e-04 0.1251 n n
25 4 0 3.222e-04 6.304e-04 0.1251 n n Subspace collapsed.
26 6 0 4.084e-04 8.012e-04 0.1251 n n
27 8 0 2.856e-04 5.620e-04 0.1251 n n
28 10 0 2.739e-04 5.405e-04 0.1251 n n
29 4 0 1.654e-04 3.264e-04 0.1251 n n Subspace collapsed.
30 6 0 1.718e-04 3.395e-04 0.1251 n n
31 8 0 9.625e-05 1.906e-04 0.1251 n n
32 10 0 9.471e-05 1.877e-04 0.1251 n n
33 4 0 6.348e-05 1.259e-04 0.1251 n n Subspace collapsed.
34 6 0 8.177e-05 1.623e-04 0.1251 n n
35 8 0 5.059e-05 1.005e-04 0.1251 n n
36 10 0 6.604e-05 1.314e-04 0.1251 n n
37 4 0 3.135e-05 6.237e-05 0.1251 n n Subspace collapsed.
38 6 0 3.524e-05 7.015e-05 0.1251 n n
39 8 0 1.937e-05 3.859e-05 0.1251 n n
40 10 0 1.971e-05 3.928e-05 0.1251 n n
41 4 0 1.382e-05 2.754e-05 0.1251 n n Subspace collapsed.
42 6 0 1.661e-05 3.312e-05 0.1251 n n
43 8 0 1.047e-05 2.088e-05 0.1251 n n
44 10 0 1.512e-05 3.018e-05 0.1251 n n
45 4 1 6.860e-06 1.369e-05 0.1251 y n Subspace collapsed.
46 6 1 7.390e-06 1.475e-05 0.1251 y n
47 8 1 4.405e-06 8.796e-06 0.1251 y n
48 10 1 4.705e-06 9.396e-06 0.1251 y n
49 4 1 3.165e-06 6.320e-06 0.1251 y n Subspace collapsed.
50 6 1 3.540e-06 7.071e-06 0.1251 y n
51 8 1 2.422e-06 4.839e-06 0.1251 y n
52 10 1 3.202e-06 6.398e-06 0.1251 y n
53 4 1 1.664e-06 3.324e-06 0.1251 y n Subspace collapsed.
54 6 1 1.628e-06 3.253e-06 0.1251 y n
55 8 1 1.073e-06 2.145e-06 0.1251 y n
56 10 1 1.219e-06 2.436e-06 0.1251 y n
57 4 1 7.383e-07 1.476e-06 0.1251 y n Subspace collapsed.
58 6 1 8.517e-07 1.702e-06 0.1251 y n
59 8 1 5.776e-07 1.155e-06 0.1251 y n
--------------------------------------------------------------------------------
Davidson Summary:
------------------------------------------------------------
State 0: excitation energy = 0.1251 a.u. (converged)
State 1: excitation energy = 0.1306 a.u. (not converged)
------------------------------------------------------------
Starting Davidson for excited states of irrep B1u ...
--------------------------------------------------------------------------------
It NVec Conv Avg. Norm Max. Norm Conv. states Remark
--------------------------------------------------------------------------------
2 0 2.464e-01 3.486e-01 0.2369 n n Guess.
1 4 0 7.246e-02 1.083e-01 0.1436 n n
2 6 0 2.588e-02 3.865e-02 0.1367 n n
3 8 0 1.684e-02 2.462e-02 0.1348 n n
4 10 0 8.431e-03 1.345e-02 0.1343 n n
5 4 0 5.290e-03 9.440e-03 0.1342 n n Subspace collapsed.
6 6 0 9.725e-02 1.945e-01 0.1342 n n
7 8 0 3.792e-02 7.581e-02 0.1342 n n
8 10 0 1.748e-02 3.494e-02 0.1342 n n
9 4 0 1.015e-02 2.030e-02 0.1342 n n Subspace collapsed.
10 6 0 1.012e-02 2.023e-02 0.1342 n n
11 8 0 5.715e-03 1.142e-02 0.1342 n n
12 10 0 3.664e-03 7.326e-03 0.1342 n n
13 4 0 1.786e-03 3.571e-03 0.1342 n n Subspace collapsed.
14 6 0 1.624e-03 3.248e-03 0.1342 n n
15 8 0 8.611e-04 1.722e-03 0.1342 n n
16 10 0 7.994e-04 1.599e-03 0.1342 n n
17 4 0 4.146e-04 8.291e-04 0.1342 n n Subspace collapsed.
18 6 0 4.420e-04 8.840e-04 0.1342 n n
19 8 0 2.306e-04 4.612e-04 0.1342 n n
20 10 0 2.110e-04 4.220e-04 0.1342 n n
21 4 0 1.084e-04 2.168e-04 0.1342 n n Subspace collapsed.
22 6 0 1.037e-04 2.075e-04 0.1342 n n
23 8 1 5.662e-05 1.132e-04 0.1342 y n
24 10 1 6.012e-05 1.202e-04 0.1342 y n
25 4 1 2.995e-05 5.989e-05 0.1342 y n Subspace collapsed.
26 6 1 3.019e-05 6.038e-05 0.1342 y n
27 8 1 1.559e-05 3.118e-05 0.1342 y n
28 10 1 1.605e-05 3.210e-05 0.1342 y n
29 4 1 8.418e-06 1.684e-05 0.1342 y n Subspace collapsed.
30 6 1 8.320e-06 1.664e-05 0.1342 y n
31 8 1 4.887e-06 9.775e-06 0.1342 y n
32 10 1 5.408e-06 1.082e-05 0.1342 y n
33 4 1 2.619e-06 5.238e-06 0.1342 y n Subspace collapsed.
34 6 1 2.487e-06 4.973e-06 0.1342 y n
35 8 1 1.391e-06 2.781e-06 0.1342 y n
36 10 1 1.497e-06 2.993e-06 0.1342 y n
37 4 1 7.789e-07 1.558e-06 0.1342 y n Subspace collapsed.
38 6 1 7.691e-07 1.538e-06 0.1342 y n
39 8 2 4.750e-07 9.499e-07 0.1342 y y Converged.
--------------------------------------------------------------------------------
Davidson Summary:
------------------------------------------------------------
State 0: excitation energy = 0.1342 a.u. (converged)
State 1: excitation energy = 0.1511 a.u. (converged)
------------------------------------------------------------
Starting Davidson for excited states of irrep B2u ...
--------------------------------------------------------------------------------
It NVec Conv Avg. Norm Max. Norm Conv. states Remark
--------------------------------------------------------------------------------
2 0 2.669e-01 3.936e-01 0.2605 n n Guess.
1 4 0 1.351e-01 2.523e-01 0.1710 n n
2 6 0 7.288e-02 1.406e-01 0.1628 n n
3 8 0 7.250e-02 1.441e-01 0.1613 n n
4 10 0 3.979e-02 7.894e-02 0.1610 n n
5 4 0 2.543e-02 4.984e-02 0.1608 n n Subspace collapsed.
6 6 0 2.054e-02 3.802e-02 0.1604 n n
7 8 0 1.272e-02 1.983e-02 0.1598 n n
8 10 0 6.340e-03 9.329e-03 0.1596 n n
9 4 0 2.994e-03 4.463e-03 0.1595 n n Subspace collapsed.
10 6 0 2.044e-03 3.627e-03 0.1595 n n
11 8 0 1.124e-03 2.028e-03 0.1595 n n
12 10 0 1.029e-03 1.934e-03 0.1595 n n
13 4 0 6.080e-04 1.158e-03 0.1595 n n Subspace collapsed.
14 6 0 8.067e-04 1.563e-03 0.1595 n n
15 8 0 4.808e-04 9.344e-04 0.1595 n n
16 10 0 4.442e-04 8.730e-04 0.1595 n n
17 4 0 2.745e-04 5.429e-04 0.1595 n n Subspace collapsed.
18 6 0 3.291e-04 6.529e-04 0.1595 n n
19 8 0 1.780e-04 3.533e-04 0.1595 n n
20 10 0 1.960e-04 3.893e-04 0.1595 n n
21 4 0 1.063e-04 2.112e-04 0.1595 n n Subspace collapsed.
22 6 0 1.443e-04 2.869e-04 0.1595 n n
23 8 0 8.416e-05 1.673e-04 0.1595 n n
24 10 0 9.457e-05 1.881e-04 0.1595 n n
25 4 0 5.088e-05 1.012e-04 0.1595 n n Subspace collapsed.
26 6 0 6.381e-05 1.270e-04 0.1595 n n
27 8 0 3.438e-05 6.844e-05 0.1595 n n
28 10 0 3.986e-05 7.938e-05 0.1595 n n
29 4 0 2.111e-05 4.205e-05 0.1595 n n Subspace collapsed.
30 6 0 2.893e-05 5.762e-05 0.1595 n n
31 8 0 1.616e-05 3.221e-05 0.1595 n n
32 10 0 2.085e-05 4.157e-05 0.1595 n n
33 4 0 9.472e-06 1.888e-05 0.1595 n n Subspace collapsed.
34 6 0 1.227e-05 2.445e-05 0.1595 n n
35 8 0 6.694e-06 1.335e-05 0.1595 n n
36 10 0 7.193e-06 1.435e-05 0.1595 n n
37 4 1 4.055e-06 8.088e-06 0.1595 y n Subspace collapsed.
38 6 1 5.174e-06 1.032e-05 0.1595 y n
39 8 1 2.896e-06 5.778e-06 0.1595 y n
40 10 1 3.773e-06 7.530e-06 0.1595 y n
41 4 1 1.708e-06 3.410e-06 0.1595 y n Subspace collapsed.
42 6 1 2.344e-06 4.679e-06 0.1595 y n
43 8 1 1.220e-06 2.435e-06 0.1595 y n
44 10 1 1.317e-06 2.630e-06 0.1595 y n
45 4 1 7.792e-07 1.556e-06 0.1595 y n Subspace collapsed.
46 6 1 1.075e-06 2.146e-06 0.1595 y n
47 8 1 5.093e-07 1.017e-06 0.1595 y n
48 10 1 6.795e-07 1.357e-06 0.1595 y n
49 4 2 3.102e-07 6.195e-07 0.1595 y y Converged.
--------------------------------------------------------------------------------
Davidson Summary:
------------------------------------------------------------
State 0: excitation energy = 0.1595 a.u. (converged)
State 1: excitation energy = 0.1619 a.u. (converged)
------------------------------------------------------------
Starting Davidson for excited states of irrep B3u ...
--------------------------------------------------------------------------------
It NVec Conv Avg. Norm Max. Norm Conv. states Remark
--------------------------------------------------------------------------------
2 0 2.664e-01 3.978e-01 0.3249 n n Guess.
1 4 0 1.410e-01 2.262e-01 0.2417 n n
2 6 0 7.633e-02 1.374e-01 0.1900 n n
3 8 0 8.855e-02 1.688e-01 0.1341 n n
4 10 0 6.366e-02 9.419e-02 0.0994 n n
5 4 0 3.362e-02 5.065e-02 0.0919 n n Subspace collapsed.
6 6 0 3.225e-02 5.746e-02 0.0884 n n
7 8 0 2.276e-02 4.250e-02 0.0872 n n
8 10 0 2.064e-02 4.031e-02 0.0869 n n
9 4 0 1.118e-02 2.203e-02 0.0869 n n Subspace collapsed.
10 6 0 1.003e-02 1.997e-02 0.0869 n n
11 8 0 7.760e-03 1.550e-02 0.0869 n n
12 10 0 1.236e-02 2.472e-02 0.0869 n n
13 4 0 5.970e-03 1.194e-02 0.0869 n n Subspace collapsed.
14 6 0 1.271e-02 2.541e-02 0.0869 n n
15 8 0 1.204e-02 2.408e-02 0.0869 n n
16 10 0 1.881e-02 3.763e-02 0.0869 n n
17 4 0 9.274e-03 1.855e-02 0.0869 n n Subspace collapsed.
18 6 0 1.004e-02 2.008e-02 0.0869 n n
19 8 0 4.809e-03 9.618e-03 0.0869 n n
20 10 0 7.098e-03 1.420e-02 0.0869 n n
21 4 0 3.663e-03 7.326e-03 0.0869 n n Subspace collapsed.
22 6 0 7.380e-03 1.476e-02 0.0869 n n
23 8 1 5.132e-03 1.026e-02 0.0869 y n
24 10 1 6.230e-03 1.246e-02 0.0869 y n
25 4 1 2.987e-03 5.973e-03 0.0869 y n Subspace collapsed.
26 6 1 3.419e-03 6.839e-03 0.0869 y n
27 8 1 1.507e-03 3.015e-03 0.0869 y n
28 10 1 2.058e-03 4.115e-03 0.0869 y n
29 4 1 1.168e-03 2.336e-03 0.0869 y n Subspace collapsed.
30 6 1 2.147e-03 4.295e-03 0.0869 y n
31 8 1 1.488e-03 2.976e-03 0.0869 y n
32 10 1 1.919e-03 3.838e-03 0.0869 y n
33 4 1 8.662e-04 1.732e-03 0.0869 y n Subspace collapsed.
34 6 1 9.124e-04 1.825e-03 0.0869 y n
35 8 1 4.573e-04 9.146e-04 0.0869 y n
36 10 1 5.334e-04 1.067e-03 0.0869 y n
37 4 1 3.396e-04 6.793e-04 0.0869 y n Subspace collapsed.
38 6 1 5.523e-04 1.105e-03 0.0869 y n
39 8 1 4.165e-04 8.330e-04 0.0869 y n
40 10 1 5.586e-04 1.117e-03 0.0869 y n
41 4 1 2.399e-04 4.799e-04 0.0869 y n Subspace collapsed.
42 6 1 2.330e-04 4.659e-04 0.0869 y n
43 8 1 1.271e-04 2.543e-04 0.0869 y n
44 10 1 1.435e-04 2.871e-04 0.0869 y n
45 4 1 9.526e-05 1.905e-04 0.0869 y n Subspace collapsed.
46 6 1 1.460e-04 2.919e-04 0.0869 y n
47 8 1 1.156e-04 2.312e-04 0.0869 y n
48 9 1 1.542e-04 3.085e-04 0.0869 y n
49 10 1 7.699e-05 1.540e-04 0.0869 y n
50 3 1 3.459e-05 6.918e-05 0.0869 y n Subspace collapsed.
51 4 1 1.953e-05 3.907e-05 0.0869 y n
52 5 1 1.435e-05 2.870e-05 0.0869 y n
53 6 1 8.971e-06 1.794e-05 0.0869 y n
54 7 1 7.861e-06 1.572e-05 0.0869 y n
55 8 1 5.812e-06 1.162e-05 0.0869 y n
56 9 1 5.599e-06 1.120e-05 0.0869 y n
57 10 1 5.287e-06 1.057e-05 0.0869 y n
58 3 1 2.752e-06 5.505e-06 0.0869 y n Subspace collapsed.
59 4 1 3.705e-06 7.409e-06 0.0869 y n
--------------------------------------------------------------------------------
Davidson Summary:
------------------------------------------------------------
State 0: excitation energy = 0.0869 a.u. (converged)
State 1: excitation energy = 0.1785 a.u. (not converged)
------------------------------------------------------------
--------------------------------------------------------------------------------
Excited State Summary
@ -767,7 +394,7 @@ $end
Performing a spin-flip ADC calculation
--------------------------------------------------------------------------------
Excited state 1 (B1g) [converged]
Excited state 1 (B1g) [converged]
----------------------------------------------------------------------------
Term symbol: 2 (-) Ag R^2 = 1.05968e-09
@ -790,7 +417,7 @@ $end
----------------------------------------------------------------------------
Excited state 2 (Ag) [converged]
Excited state 2 (Ag) [converged]
----------------------------------------------------------------------------
Term symbol: 1 (-) B1g R^2 = 3.00235e-07
@ -813,7 +440,7 @@ $end
----------------------------------------------------------------------------
Excited state 3 (Ag) [converged]
Excited state 3 (Ag) [converged]
----------------------------------------------------------------------------
Term symbol: 2 (-) B1g R^2 = 4.65669e-07
@ -836,7 +463,7 @@ $end
----------------------------------------------------------------------------
Excited state 4 (B1g) [converged]
Excited state 4 (B1g) [converged]
----------------------------------------------------------------------------
Term symbol: 3 (-) Ag R^2 = 6.14847e-07
@ -859,275 +486,8 @@ $end
----------------------------------------------------------------------------
Excited state 5 (B3u) [converged]
----------------------------------------------------------------------------
Term symbol: 1 (-) B2u R^2 = 2.99604e-13
Total energy: -154.0772553573 a.u.
Excitation energy: 2.363675 eV
Osc. strength: 0.000000
Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000]
<i|r^2|0> [a.u.]: [ 0.000000, 0.000000, 0.000000]
V1^2 = 0.4109, V2^2 = 0.5891
Important amplitudes:
occ i occ j vir a vir b v
-------------------------------------------------------------
1 (B3g) A 2 (Au ) B -0.3991
1 (B1u) A 1 (B2g) B 0.3943
-------------------------------------------------------------
----------------------------------------------------------------------------
Excited state 6 (B3g) [converged]
----------------------------------------------------------------------------
Term symbol: 1 (-) B2g R^2 = 1.23843e-09
Total energy: -154.0467610097 a.u.
Excitation energy: 3.193468 eV
Osc. strength: 0.000000
Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000]
<i|r^2|0> [a.u.]: [ 0.000000, 0.000000, 0.000000]
V1^2 = 0.9087, V2^2 = 0.0913
Important amplitudes:
occ i occ j vir a vir b v
-------------------------------------------------------------
1 (B3g) A 5 (Ag ) B 0.8887
1 (B3g) A 8 (Ag ) B 0.3261
-------------------------------------------------------------
----------------------------------------------------------------------------
Excited state 7 (Au) [converged]
----------------------------------------------------------------------------
Term symbol: 1 (-) B1u R^2 = 3.55499e-08
Total energy: -154.0390268667 a.u.
Excitation energy: 3.403925 eV
Osc. strength: 0.000000
Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000]
<i|r^2|0> [a.u.]: [ 0.000000, 0.000000, 0.000000]
V1^2 = 0.8953, V2^2 = 0.1047
Important amplitudes:
occ i occ j vir a vir b v
-------------------------------------------------------------
1 (B3g) A 4 (B3u) B 0.6386
3 (B2u) A 1 (B2g) B 0.4480
-------------------------------------------------------------
----------------------------------------------------------------------------
Excited state 8 (Au) [not converged]
----------------------------------------------------------------------------
Term symbol: 2 (-) B1u R^2 = 1.15465e-06
Total energy: -154.0335426922 a.u.
Excitation energy: 3.553157 eV
V1^2 = 0.8464, V2^2 = 0.1536
Important amplitudes:
occ i occ j vir a vir b v
-------------------------------------------------------------
3 (B2u) A 1 (B2g) B 0.7244
1 (B3g) A 4 (B3u) B -0.4253
-------------------------------------------------------------
----------------------------------------------------------------------------
Excited state 9 (B3g) [converged]
----------------------------------------------------------------------------
Term symbol: 2 (-) B2g R^2 = 7.44920e-07
Total energy: -154.0308769564 a.u.
Excitation energy: 3.625695 eV
Osc. strength: 0.000000
Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000]
<i|r^2|0> [a.u.]: [ 0.000000, 0.000000, 0.000000]
V1^2 = 0.0031, V2^2 = 0.9969
Important amplitudes:
occ i occ j vir a vir b v
-------------------------------------------------------------
1 (B2g) A 1 (B3g) A 5 (Ag ) A 1 (B2g) B 0.4131
1 (B2g) A 1 (B3g) A 5 (Ag ) A 2 (B2g) B -0.1855
-------------------------------------------------------------
----------------------------------------------------------------------------
Excited state 10 (B1u) [converged]
----------------------------------------------------------------------------
Term symbol: 1 (-) Au R^2 = 6.55287e-10
Total energy: -154.0299388497 a.u.
Excitation energy: 3.651223 eV
Osc. strength: 0.000000
Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000]
<i|r^2|0> [a.u.]: [ 0.000000, 0.000000, 0.000000]
V1^2 = 0.9101, V2^2 = 0.0899
Important amplitudes:
occ i occ j vir a vir b v
-------------------------------------------------------------
1 (B3g) A 4 (B2u) B 0.8440
1 (B3g) A 5 (B2u) B -0.3460
-------------------------------------------------------------
----------------------------------------------------------------------------
Excited state 11 (B1u) [converged]
----------------------------------------------------------------------------
Term symbol: 2 (-) Au R^2 = 9.49912e-07
Total energy: -154.0129726525 a.u.
Excitation energy: 4.112896 eV
Osc. strength: 0.000000
Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000]
<i|r^2|0> [a.u.]: [ 0.000000, 0.000000, 0.000000]
V1^2 = 0.0024, V2^2 = 0.9976
Important amplitudes:
occ i occ j vir a vir b v
-------------------------------------------------------------
1 (B2g) A 1 (B3g) A 4 (B2u) A 1 (B2g) B 0.4002
1 (B2g) A 1 (B3g) A 4 (B2u) A 2 (B2g) B -0.1797
-------------------------------------------------------------
----------------------------------------------------------------------------
Excited state 12 (B2u) [converged]
----------------------------------------------------------------------------
Term symbol: 1 (-) B3u R^2 = 3.19286e-08
Total energy: -154.0046237860 a.u.
Excitation energy: 4.340080 eV
Osc. strength: 0.000000
Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000]
<i|r^2|0> [a.u.]: [ 0.000000, 0.000000, 0.000000]
V1^2 = 0.5979, V2^2 = 0.4021
Important amplitudes:
occ i occ j vir a vir b v
-------------------------------------------------------------
1 (B3g) A 2 (B1u) B -0.6152
1 (B2g) A 2 (Au ) B 0.2751
-------------------------------------------------------------
----------------------------------------------------------------------------
Excited state 13 (B2g) [converged]
----------------------------------------------------------------------------
Term symbol: 1 (-) B3g R^2 = 4.29138e-09
Total energy: -154.0034615693 a.u.
Excitation energy: 4.371706 eV
Osc. strength: 0.000000
Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000]
<i|r^2|0> [a.u.]: [ 0.000000, 0.000000, 0.000000]
V1^2 = 0.9057, V2^2 = 0.0943
Important amplitudes:
occ i occ j vir a vir b v
-------------------------------------------------------------
1 (B3g) A 3 (B1g) B 0.8256
1 (B3g) A 4 (B1g) B -0.4134
-------------------------------------------------------------
----------------------------------------------------------------------------
Excited state 14 (B2u) [converged]
----------------------------------------------------------------------------
Term symbol: 2 (-) B3u R^2 = 6.19479e-07
Total energy: -154.0022421645 a.u.
Excitation energy: 4.404888 eV
Osc. strength: 0.000000
Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000]
<i|r^2|0> [a.u.]: [ 0.000000, 0.000000, 0.000000]
V1^2 = 0.6751, V2^2 = 0.3249
Important amplitudes:
occ i occ j vir a vir b v
-------------------------------------------------------------
1 (B3g) A 2 (B1u) B -0.6927
1 (B2g) A 2 (Au ) B -0.2529
-------------------------------------------------------------
----------------------------------------------------------------------------
Excited state 15 (B3u) [not converged]
----------------------------------------------------------------------------
Term symbol: 2 (-) B2u R^2 = 7.40901e-06
Total energy: -153.9855704953 a.u.
Excitation energy: 4.858547 eV
V1^2 = 0.5641, V2^2 = 0.4359
Important amplitudes:
occ i occ j vir a vir b v
-------------------------------------------------------------
1 (B3g) A 2 (Au ) B 0.4390
1 (B1u) A 1 (B2g) B 0.4221
-------------------------------------------------------------
----------------------------------------------------------------------------
Excited state 16 (B2g) [not converged]
----------------------------------------------------------------------------
Term symbol: 2 (-) B3g R^2 = 1.48228e-03
Total energy: -153.9853420695 a.u.
Excitation energy: 4.864763 eV
V1^2 = 0.0345, V2^2 = 0.9655
Important amplitudes:
occ i occ j vir a vir b v
-------------------------------------------------------------
1 (B2g) A 1 (B3g) A 3 (B1g) A 1 (B2g) B 0.3900
1 (B2g) A 1 (B3g) A 3 (B1g) A 2 (B2g) B -0.1759
-------------------------------------------------------------
----------------------------------------------------------------------------
--------------------------------------------------------------------------------
Time of ADC calculation: CPU 2551.19 s wall 7350.25 s
Time of ADC calculation: CPU 311.40 s wall 2863.85 s
================================================================================
--------------------------------------------------------------
@ -1251,10 +611,10 @@ $end
XZZZ 0.0000 YZZZ -0.0000 ZZZZ -37.8925
-----------------------------------------------------------------
Archival summary:
1\1\compute-3-0.local\SP\HF\BasisUnspecified\44(3)\emonino\TueJan2611:07:222021TueJan2611:07:222021\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\\@
1\1\compute-3-0.local\SP\HF\BasisUnspecified\44(3)\emonino\TueMar2311:14:102021TueMar2311:14:102021\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=-153.632539\\@
Total job time: 7357.22s(wall), 2557.23s(cpu)
Tue Jan 26 11:07:22 2021
Total job time: 2870.66s(wall), 317.49s(cpu)
Tue Mar 23 11:14:10 2021
*************************************************************
* *

5
SF-ADC/sf-adc2-x/q_chem
View File

@ -1,11 +1,12 @@
#!/bin/bash
#SBATCH --job-name=SF-ADC2-X
#SBATCH --nodes=1
#SBATCH -n 16
#SBATCH -n 8
#SBATCH -p q-chem
#SBATCH --mem=20000
#g09 cbutadiene_opt.com
qchem AVQZ/CBD_sf_adc2_x_avqz.inp AVQZ/CBD_sf_adc2_x_avqz.log
qchem AVDZ/CBD_sf_adc2_x_avdz.inp AVDZ/CBD_sf_adc2_x_avdz.log

4
SF-ADC/sf-adc3/6-31+G_d/CBD_sf_adc3_6_31G_d.inp
View File

@ -21,9 +21,7 @@ METHOD = ADC(3)
BASIS = 6-31+G*
MEM_TOTAL = 4000
MEM_STATIC = 100
EE_TRIPLETS = 2
EE_SINGLETS = 2
SF_STATES = 2
SF_STATES = [2,2,0,0,0,0,0,0]
PURECART = 1111
SPIN_FLIP = TRUE
UNRESTRICTED = TRUE

638
SF-ADC/sf-adc3/6-31+G_d/CBD_sf_adc3_6_31G_d.log
View File

@ -1,7 +1,7 @@
Running Job 1 of 1 6-31+G_d/CBD_sf_adc3_6_31G_d.inp
qchem 6-31+G_d/CBD_sf_adc3_6_31G_d.inp_47449.0 /mnt/beegfs/tmpdir/qchem47449/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s 6-31+G_d/CBD_sf_adc3_6_31G_d.inp_47449.0 /mnt/beegfs/tmpdir/qchem47449/
qchem 6-31+G_d/CBD_sf_adc3_6_31G_d.inp_41642.0 /mnt/beegfs/tmpdir/qchem41642/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s 6-31+G_d/CBD_sf_adc3_6_31G_d.inp_41642.0 /mnt/beegfs/tmpdir/qchem41642/
Welcome to Q-Chem
A Quantum Leap Into The Future Of Chemistry
@ -73,12 +73,12 @@ qchem 6-31+G_d/CBD_sf_adc3_6_31G_d.inp_47449.0 /mnt/beegfs/tmpdir/qchem47449/ 0
Parts of Q-Chem use Armadillo 8.300.2 (Tropical Shenanigans).
http://arma.sourceforge.net/
Q-Chem begins on Mon Jan 25 16:47:00 2021
Q-Chem begins on Tue Mar 23 10:28:35 2021
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem47449//
Scratch files written to /mnt/beegfs/tmpdir/qchem41642//
Jul1719 |scratch|qcdevops|jenkins|workspace|build_RNUM 6358
Processing $rem in /share/apps/common/q-chem/5.2.1/config/preferences:
MEM_TOTAL 5000
@ -114,9 +114,7 @@ METHOD = ADC(3)
BASIS = 6-31+G*
MEM_TOTAL = 4000
MEM_STATIC = 100
EE_TRIPLETS = 2
EE_SINGLETS = 2
SF_STATES = 2
SF_STATES = [2,2,0,0,0,0,0,0]
PURECART = 1111
SPIN_FLIP = TRUE
UNRESTRICTED = TRUE
@ -199,7 +197,7 @@ $end
12 -153.6179843900 4.43E-09 Convergence criterion met
---------------------------------------
<S^2> = 2.0160
SCF time: CPU 0.58 s wall 0.82 s
SCF time: CPU 0.58 s wall 0.74 s
SCF energy in the final basis set = -153.61798439
Total energy in the final basis set = -153.61798439
================================================================================
@ -378,344 +376,6 @@ $end
State 1: excitation energy = 0.0967 a.u. (converged)
------------------------------------------------------------
Starting Davidson for excited states of irrep B2g ...
--------------------------------------------------------------------------------
It NVec Conv Avg. Norm Max. Norm Conv. states Remark
--------------------------------------------------------------------------------
2 0 2.312e-01 3.437e-01 0.2630 n n Guess.
1 4 0 7.882e-02 1.301e-01 0.1895 n n
2 6 0 2.836e-02 4.443e-02 0.1830 n n
3 8 0 1.421e-02 2.018e-02 0.1812 n n
4 10 0 6.471e-03 9.691e-03 0.1808 n n
5 4 0 3.026e-03 4.365e-03 0.1807 n n Subspace collapsed.
6 6 0 3.159e-03 5.176e-03 0.1807 n n
7 8 0 3.354e-03 6.163e-03 0.1807 n n
8 10 0 4.874e-02 9.745e-02 0.1807 n n
9 4 0 3.263e-02 6.524e-02 0.1807 n n Subspace collapsed.
10 6 0 3.317e-02 6.633e-02 0.1807 n n
11 8 0 2.245e-02 4.490e-02 0.1807 n n
12 10 0 1.463e-02 2.925e-02 0.1807 n n
13 4 0 9.752e-03 1.950e-02 0.1807 n n Subspace collapsed.
14 6 0 7.529e-03 1.505e-02 0.1807 n n
15 8 0 3.069e-03 6.136e-03 0.1807 n n
16 10 0 3.251e-03 6.500e-03 0.1807 n n
17 4 0 1.501e-03 3.001e-03 0.1807 n n Subspace collapsed.
18 6 0 1.733e-03 3.465e-03 0.1807 n n
19 8 0 9.773e-04 1.954e-03 0.1807 n n
20 10 0 6.423e-04 1.284e-03 0.1807 n n
21 4 0 4.076e-04 8.151e-04 0.1807 n n Subspace collapsed.
22 6 0 3.433e-04 6.865e-04 0.1807 n n
23 8 0 1.541e-04 3.081e-04 0.1807 n n
24 10 0 1.875e-04 3.750e-04 0.1807 n n
25 4 0 8.694e-05 1.739e-04 0.1807 n n Subspace collapsed.
26 6 0 1.021e-04 2.041e-04 0.1807 n n
27 8 0 5.033e-05 1.006e-04 0.1807 n n
28 10 0 4.720e-05 9.438e-05 0.1807 n n
29 4 1 2.678e-05 5.356e-05 0.1807 y n Subspace collapsed.
30 6 1 2.782e-05 5.564e-05 0.1807 y n
31 8 1 1.419e-05 2.838e-05 0.1807 y n
32 10 1 1.628e-05 3.255e-05 0.1807 y n
33 4 1 8.289e-06 1.658e-05 0.1807 y n Subspace collapsed.
34 6 1 8.727e-06 1.745e-05 0.1807 y n
35 8 1 4.362e-06 8.723e-06 0.1807 y n
36 10 1 4.825e-06 9.649e-06 0.1807 y n
37 4 1 2.711e-06 5.422e-06 0.1807 y n Subspace collapsed.
38 6 1 3.209e-06 6.417e-06 0.1807 y n
39 8 1 1.866e-06 3.732e-06 0.1807 y n
40 10 1 2.014e-06 4.027e-06 0.1807 y n
41 4 1 1.133e-06 2.267e-06 0.1807 y n Subspace collapsed.
42 6 1 1.102e-06 2.204e-06 0.1807 y n
43 8 1 5.659e-07 1.132e-06 0.1807 y n
44 10 1 6.864e-07 1.373e-06 0.1807 y n
45 4 2 3.810e-07 7.620e-07 0.1807 y y Converged.
--------------------------------------------------------------------------------
Davidson Summary:
------------------------------------------------------------
State 0: excitation energy = 0.1807 a.u. (converged)
State 1: excitation energy = 0.1917 a.u. (converged)
------------------------------------------------------------
Starting Davidson for excited states of irrep B3g ...
--------------------------------------------------------------------------------
It NVec Conv Avg. Norm Max. Norm Conv. states Remark
--------------------------------------------------------------------------------
2 0 2.235e-01 3.182e-01 0.2222 n n Guess.
1 4 0 1.287e-01 2.444e-01 0.1507 n n
2 6 0 5.291e-02 1.019e-01 0.1457 n n
3 8 0 3.994e-02 7.854e-02 0.1448 n n
4 10 0 2.965e-02 5.894e-02 0.1446 n n
5 4 0 1.113e-02 2.209e-02 0.1446 n n Subspace collapsed.
6 6 0 8.615e-03 1.714e-02 0.1446 n n
7 8 0 6.107e-03 1.219e-02 0.1446 n n
8 10 0 3.063e-03 6.118e-03 0.1446 n n
9 4 0 1.353e-03 2.697e-03 0.1446 n n Subspace collapsed.
10 6 0 9.207e-04 1.835e-03 0.1446 n n
11 8 0 4.961e-04 9.899e-04 0.1446 n n
12 10 0 4.275e-04 8.537e-04 0.1446 n n
13 4 0 1.491e-04 2.976e-04 0.1446 n n Subspace collapsed.
14 6 0 1.384e-04 2.766e-04 0.1446 n n
15 8 0 7.048e-05 1.409e-04 0.1446 n n
16 10 0 5.732e-05 1.146e-04 0.1446 n n
17 4 0 2.734e-05 5.463e-05 0.1446 n n Subspace collapsed.
18 6 0 2.189e-05 4.374e-05 0.1446 n n
19 8 1 9.715e-06 1.941e-05 0.1446 y n
20 10 1 9.455e-06 1.890e-05 0.1446 y n
21 4 1 3.313e-06 6.623e-06 0.1446 y n Subspace collapsed.
22 6 1 3.208e-06 6.413e-06 0.1446 y n
23 8 1 1.563e-06 3.125e-06 0.1446 y n
24 10 1 1.311e-06 2.621e-06 0.1446 y n
25 4 1 7.204e-07 1.440e-06 0.1446 y n Subspace collapsed.
26 6 1 5.722e-07 1.144e-06 0.1446 y n
27 8 2 2.474e-07 4.946e-07 0.1446 y y Converged.
--------------------------------------------------------------------------------
Davidson Summary:
------------------------------------------------------------
State 0: excitation energy = 0.1446 a.u. (converged)
State 1: excitation energy = 0.1538 a.u. (converged)
------------------------------------------------------------
Starting Davidson for excited states of irrep Au ...
--------------------------------------------------------------------------------
It NVec Conv Avg. Norm Max. Norm Conv. states Remark
--------------------------------------------------------------------------------
2 0 2.217e-01 3.149e-01 0.2318 n n Guess.
1 4 0 2.030e-01 3.924e-01 0.1558 n n
2 6 0 9.298e-02 1.812e-01 0.1479 n n
3 8 0 5.195e-02 1.006e-01 0.1456 n n
4 10 0 2.795e-02 5.456e-02 0.1449 n n
5 4 0 1.288e-02 2.506e-02 0.1448 n n Subspace collapsed.
6 6 0 1.148e-02 2.211e-02 0.1447 n n
7 8 0 9.449e-03 1.773e-02 0.1446 n n
8 10 0 1.024e-02 1.938e-02 0.1445 n n
9 4 0 7.094e-03 1.357e-02 0.1445 n n Subspace collapsed.
10 6 0 5.604e-03 1.069e-02 0.1444 n n
11 8 0 3.823e-03 7.296e-03 0.1444 n n
12 10 0 4.169e-03 7.920e-03 0.1444 n n
13 4 0 2.772e-03 5.319e-03 0.1444 n n Subspace collapsed.
14 6 0 4.750e-03 9.251e-03 0.1444 n n
15 8 0 5.340e-03 1.053e-02 0.1444 n n
16 10 0 7.225e-03 1.435e-02 0.1444 n n
17 4 0 5.349e-03 1.062e-02 0.1444 n n Subspace collapsed.
18 6 0 4.336e-03 8.614e-03 0.1444 n n
19 8 0 3.142e-03 6.249e-03 0.1444 n n
20 10 0 3.520e-03 7.008e-03 0.1444 n n
21 4 0 2.857e-03 5.691e-03 0.1444 n n Subspace collapsed.
22 6 0 4.048e-03 8.071e-03 0.1444 n n
23 8 0 4.510e-03 9.006e-03 0.1444 n n
24 10 0 5.089e-03 1.017e-02 0.1444 n n
25 4 0 3.816e-03 7.625e-03 0.1444 n n Subspace collapsed.
26 6 0 3.353e-03 6.699e-03 0.1444 n n
27 8 0 2.185e-03 4.367e-03 0.1444 n n
28 10 0 2.248e-03 4.492e-03 0.1444 n n
29 4 0 1.999e-03 3.996e-03 0.1444 n n Subspace collapsed.
30 6 0 2.865e-03 5.729e-03 0.1444 n n
31 8 0 2.748e-03 5.494e-03 0.1444 n n
32 10 0 3.514e-03 7.026e-03 0.1444 n n
33 4 0 2.196e-03 4.392e-03 0.1444 n n Subspace collapsed.
34 6 0 2.062e-03 4.124e-03 0.1444 n n
35 8 0 1.301e-03 2.602e-03 0.1444 n n
36 10 0 1.152e-03 2.304e-03 0.1444 n n
37 4 0 1.198e-03 2.397e-03 0.1444 n n Subspace collapsed.
38 6 0 1.708e-03 3.416e-03 0.1444 n n
39 8 0 1.649e-03 3.298e-03 0.1444 n n
40 10 0 2.325e-03 4.649e-03 0.1444 n n
41 4 0 1.257e-03 2.513e-03 0.1444 n n Subspace collapsed.
42 6 0 1.190e-03 2.380e-03 0.1444 n n
43 8 0 6.911e-04 1.382e-03 0.1444 n n
44 10 0 6.584e-04 1.317e-03 0.1444 n n
45 4 0 6.377e-04 1.275e-03 0.1444 n n Subspace collapsed.
46 6 0 9.416e-04 1.883e-03 0.1444 n n
47 8 0 9.102e-04 1.820e-03 0.1444 n n
48 10 0 1.464e-03 2.928e-03 0.1444 n n
49 4 0 6.572e-04 1.314e-03 0.1444 n n Subspace collapsed.
50 6 0 5.920e-04 1.184e-03 0.1444 n n
51 8 0 4.253e-04 8.506e-04 0.1444 n n
52 10 0 3.148e-04 6.297e-04 0.1444 n n
53 4 0 3.266e-04 6.532e-04 0.1444 n n Subspace collapsed.
54 6 0 4.796e-04 9.593e-04 0.1444 n n
55 8 0 4.739e-04 9.479e-04 0.1444 n n
56 10 0 7.968e-04 1.594e-03 0.1444 n n
57 4 1 3.466e-04 6.933e-04 0.1444 y n Subspace collapsed.
58 6 1 3.014e-04 6.028e-04 0.1444 y n
59 8 1 2.138e-04 4.276e-04 0.1444 y n
--------------------------------------------------------------------------------
Davidson Summary:
------------------------------------------------------------
State 0: excitation energy = 0.1444 a.u. (converged)
State 1: excitation energy = 0.1526 a.u. (not converged)
------------------------------------------------------------
Starting Davidson for excited states of irrep B1u ...
--------------------------------------------------------------------------------
It NVec Conv Avg. Norm Max. Norm Conv. states Remark
--------------------------------------------------------------------------------
2 0 2.179e-01 3.103e-01 0.2325 n n Guess.
1 4 0 8.924e-02 1.552e-01 0.1605 n n
2 6 0 3.104e-02 5.522e-02 0.1549 n n
3 8 0 1.793e-02 3.282e-02 0.1539 n n
4 10 0 3.406e-02 6.790e-02 0.1537 n n
5 4 0 1.914e-02 3.818e-02 0.1537 n n Subspace collapsed.
6 6 0 7.857e-02 1.571e-01 0.1537 n n
7 8 0 3.348e-02 6.689e-02 0.1537 n n
8 10 0 1.389e-02 2.773e-02 0.1537 n n
9 4 0 7.704e-03 1.537e-02 0.1537 n n Subspace collapsed.
10 6 0 6.436e-03 1.284e-02 0.1537 n n
11 8 0 3.187e-03 6.364e-03 0.1537 n n
12 10 0 1.647e-03 3.288e-03 0.1537 n n
13 4 0 8.910e-04 1.779e-03 0.1537 n n Subspace collapsed.
14 6 0 6.751e-04 1.348e-03 0.1537 n n
15 8 0 3.008e-04 6.007e-04 0.1537 n n
16 10 0 2.415e-04 4.823e-04 0.1537 n n
17 4 0 1.142e-04 2.281e-04 0.1537 n n Subspace collapsed.
18 6 0 1.082e-04 2.162e-04 0.1537 n n
19 8 0 4.992e-05 9.974e-05 0.1537 n n
20 10 0 3.805e-05 7.602e-05 0.1537 n n
21 4 0 1.931e-05 3.858e-05 0.1537 n n Subspace collapsed.
22 6 0 1.697e-05 3.390e-05 0.1537 n n
23 8 1 7.248e-06 1.448e-05 0.1537 y n
24 10 1 6.733e-06 1.346e-05 0.1537 y n
25 4 1 3.123e-06 6.241e-06 0.1537 y n Subspace collapsed.
26 6 1 3.039e-06 6.074e-06 0.1537 y n
27 8 1 1.292e-06 2.582e-06 0.1537 y n
28 10 1 1.097e-06 2.192e-06 0.1537 y n
29 4 1 5.752e-07 1.150e-06 0.1537 y n Subspace collapsed.
30 6 1 5.259e-07 1.051e-06 0.1537 y n
31 8 2 2.342e-07 4.681e-07 0.1537 y y Converged.
--------------------------------------------------------------------------------
Davidson Summary:
------------------------------------------------------------
State 0: excitation energy = 0.1537 a.u. (converged)
State 1: excitation energy = 0.1631 a.u. (converged)
------------------------------------------------------------
Starting Davidson for excited states of irrep B2u ...
--------------------------------------------------------------------------------
It NVec Conv Avg. Norm Max. Norm Conv. states Remark
--------------------------------------------------------------------------------
2 0 2.301e-01 3.344e-01 0.2494 n n Guess.
1 4 0 1.248e-01 2.363e-01 0.1836 n n
2 6 0 8.498e-02 1.671e-01 0.1786 n n
3 8 0 7.198e-02 1.430e-01 0.1776 n n
4 10 0 3.317e-02 5.027e-02 0.1760 n n
5 4 0 1.997e-02 3.866e-02 0.1726 n n Subspace collapsed.
6 6 0 1.092e-02 2.091e-02 0.1706 n n
7 8 0 6.081e-03 1.150e-02 0.1701 n n
8 10 0 5.401e-03 1.003e-02 0.1698 n n
9 4 0 2.493e-03 4.355e-03 0.1698 n n Subspace collapsed.
10 6 0 2.242e-03 3.789e-03 0.1697 n n
11 8 0 1.491e-03 2.542e-03 0.1697 n n
12 10 0 1.420e-03 2.241e-03 0.1697 n n
13 4 0 9.257e-04 1.468e-03 0.1697 n n Subspace collapsed.
14 6 0 1.284e-03 1.879e-03 0.1697 n n
15 8 0 8.238e-04 1.227e-03 0.1697 n n
16 10 0 9.860e-04 1.596e-03 0.1697 n n
17 4 0 5.557e-04 9.058e-04 0.1697 n n Subspace collapsed.
18 6 0 6.239e-04 1.038e-03 0.1697 n n
19 8 0 3.937e-04 6.814e-04 0.1697 n n
20 10 0 5.642e-04 1.038e-03 0.1697 n n
21 4 0 2.017e-04 3.695e-04 0.1697 n n Subspace collapsed.
22 6 0 2.625e-04 4.873e-04 0.1697 n n
23 8 0 2.342e-04 4.443e-04 0.1697 n n
24 10 0 2.651e-04 5.122e-04 0.1697 n n
25 4 0 1.524e-04 2.949e-04 0.1697 n n Subspace collapsed.
26 6 0 1.766e-04 3.432e-04 0.1697 n n
27 8 0 1.407e-04 2.759e-04 0.1697 n n
28 10 0 2.180e-04 4.316e-04 0.1697 n n
29 4 0 7.637e-05 1.512e-04 0.1697 n n Subspace collapsed.
30 6 0 8.258e-05 1.637e-04 0.1697 n n
31 8 0 5.553e-05 1.103e-04 0.1697 n n
32 10 0 5.905e-05 1.175e-04 0.1697 n n
33 4 0 3.741e-05 7.444e-05 0.1697 n n Subspace collapsed.
34 6 0 6.104e-05 1.216e-04 0.1697 n n
35 8 0 4.952e-05 9.880e-05 0.1697 n n
36 10 0 7.342e-05 1.466e-04 0.1697 n n
37 4 0 2.623e-05 5.238e-05 0.1697 n n Subspace collapsed.
38 6 0 2.691e-05 5.376e-05 0.1697 n n
39 8 0 1.418e-05 2.833e-05 0.1697 n n
40 10 0 1.618e-05 3.234e-05 0.1697 n n
41 4 1 9.499e-06 1.899e-05 0.1697 y n Subspace collapsed.
42 6 0 1.862e-05 3.722e-05 0.1697 n n
43 8 1 1.474e-05 2.947e-05 0.1697 y n
44 10 1 1.933e-05 3.865e-05 0.1697 y n
45 4 1 8.017e-06 1.603e-05 0.1697 y n Subspace collapsed.
46 6 1 8.121e-06 1.624e-05 0.1697 y n
47 8 1 3.939e-06 7.876e-06 0.1697 y n
48 10 1 5.261e-06 1.052e-05 0.1697 y n
49 4 1 2.433e-06 4.866e-06 0.1697 y n Subspace collapsed.
50 6 1 5.407e-06 1.081e-05 0.1697 y n
51 8 1 4.443e-06 8.885e-06 0.1697 y n
52 10 1 4.625e-06 9.250e-06 0.1697 y n
53 4 1 2.599e-06 5.199e-06 0.1697 y n Subspace collapsed.
54 6 1 2.392e-06 4.783e-06 0.1697 y n
55 8 1 1.034e-06 2.067e-06 0.1697 y n
56 10 1 1.712e-06 3.424e-06 0.1697 y n
57 4 1 7.578e-07 1.516e-06 0.1697 y n Subspace collapsed.
58 6 1 1.233e-06 2.465e-06 0.1697 y n
59 8 1 1.367e-06 2.734e-06 0.1697 y n
--------------------------------------------------------------------------------
Davidson Summary:
------------------------------------------------------------
State 0: excitation energy = 0.1697 a.u. (converged)
State 1: excitation energy = 0.1774 a.u. (not converged)
------------------------------------------------------------
Starting Davidson for excited states of irrep B3u ...
--------------------------------------------------------------------------------
It NVec Conv Avg. Norm Max. Norm Conv. states Remark
--------------------------------------------------------------------------------
2 0 2.296e-01 3.405e-01 0.3080 n n Guess.
1 4 0 1.507e-01 2.271e-01 0.2589 n n
2 6 0 7.579e-02 1.347e-01 0.2060 n n
3 8 0 1.055e-01 1.658e-01 0.1435 n n
4 10 0 6.142e-02 8.765e-02 0.1125 n n
5 4 0 3.296e-02 4.768e-02 0.1048 n n Subspace collapsed.
6 6 0 2.886e-02 5.291e-02 0.1013 n n
7 8 0 1.219e-02 2.289e-02 0.1009 n n
8 10 0 8.293e-03 1.618e-02 0.1008 n n
9 4 0 4.119e-03 8.119e-03 0.1008 n n Subspace collapsed.
10 6 0 2.906e-03 5.769e-03 0.1008 n n
11 8 0 1.329e-03 2.648e-03 0.1008 n n
12 10 0 1.332e-03 2.662e-03 0.1008 n n
13 4 0 5.831e-04 1.165e-03 0.1008 n n Subspace collapsed.
14 6 0 6.937e-04 1.387e-03 0.1008 n n
15 8 0 4.089e-04 8.177e-04 0.1008 n n
16 10 0 4.336e-04 8.671e-04 0.1008 n n
17 4 0 2.376e-04 4.752e-04 0.1008 n n Subspace collapsed.
18 6 0 3.133e-04 6.266e-04 0.1008 n n
19 8 1 2.497e-04 4.994e-04 0.1008 y n
20 10 1 3.342e-04 6.685e-04 0.1008 y n
21 4 1 1.545e-04 3.090e-04 0.1008 y n Subspace collapsed.
22 6 1 1.437e-04 2.874e-04 0.1008 y n
23 8 1 8.559e-05 1.712e-04 0.1008 y n
24 10 1 1.110e-04 2.220e-04 0.1008 y n
25 4 1 5.837e-05 1.167e-04 0.1008 y n Subspace collapsed.
26 6 1 7.659e-05 1.532e-04 0.1008 y n
27 8 1 5.907e-05 1.181e-04 0.1008 y n
28 10 1 8.749e-05 1.750e-04 0.1008 y n
29 4 1 3.846e-05 7.691e-05 0.1008 y n Subspace collapsed.
30 6 1 3.508e-05 7.015e-05 0.1008 y n
31 8 1 1.924e-05 3.849e-05 0.1008 y n
32 10 1 3.007e-05 6.013e-05 0.1008 y n
33 4 1 1.382e-05 2.765e-05 0.1008 y n Subspace collapsed.
34 6 1 1.935e-05 3.870e-05 0.1008 y n
35 8 1 1.452e-05 2.904e-05 0.1008 y n
36 10 1 2.162e-05 4.323e-05 0.1008 y n
37 4 1 9.066e-06 1.813e-05 0.1008 y n Subspace collapsed.
38 6 1 8.816e-06 1.763e-05 0.1008 y n
39 8 1 4.420e-06 8.841e-06 0.1008 y n
40 9 1 7.832e-06 1.566e-05 0.1008 y n
41 10 1 5.537e-06 1.107e-05 0.1008 y n
42 3 1 1.738e-06 3.477e-06 0.1008 y n Subspace collapsed.
43 4 1 1.109e-06 2.217e-06 0.1008 y n
44 5 1 6.777e-07 1.355e-06 0.1008 y n
45 6 2 4.308e-07 8.616e-07 0.1008 y y Converged.
--------------------------------------------------------------------------------
Davidson Summary:
------------------------------------------------------------
State 0: excitation energy = 0.1008 a.u. (converged)
State 1: excitation energy = 0.1973 a.u. (converged)
------------------------------------------------------------
--------------------------------------------------------------------------------
Excited State Summary
@ -723,7 +383,7 @@ $end
Performing a spin-flip ADC calculation
--------------------------------------------------------------------------------
Excited state 1 (B1g) [converged]
Excited state 1 (B1g) [converged]
----------------------------------------------------------------------------
Term symbol: 2 (-) Ag R^2 = 4.90987e-11
@ -746,7 +406,7 @@ $end
----------------------------------------------------------------------------
Excited state 2 (Ag) [converged]
Excited state 2 (Ag) [converged]
----------------------------------------------------------------------------
Term symbol: 1 (-) B1g R^2 = 3.66076e-07
@ -769,7 +429,7 @@ $end
----------------------------------------------------------------------------
Excited state 3 (Ag) [converged]
Excited state 3 (Ag) [converged]
----------------------------------------------------------------------------
Term symbol: 2 (-) B1g R^2 = 9.22573e-07
@ -792,7 +452,7 @@ $end
----------------------------------------------------------------------------
Excited state 4 (B1g) [converged]
Excited state 4 (B1g) [converged]
----------------------------------------------------------------------------
Term symbol: 3 (-) Ag R^2 = 9.89987e-07
@ -815,278 +475,8 @@ $end
----------------------------------------------------------------------------
Excited state 5 (B3u) [converged]
----------------------------------------------------------------------------
Term symbol: 1 (-) B2u R^2 = 1.90134e-13
Total energy: -154.0359434580 a.u.
Excitation energy: 2.743017 eV
Osc. strength: 0.000000
Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000]
<i|r^2|0> [a.u.]: [ 0.000000, 0.000000, 0.000000]
V1^2 = 0.3565, V2^2 = 0.6435
Important amplitudes:
occ i occ j vir a vir b v
-------------------------------------------------------------
1 (B3g) A 2 (Au ) B 0.3784
1 (B1u) A 1 (B2g) B -0.3622
-------------------------------------------------------------
----------------------------------------------------------------------------
Excited state 6 (Au) [converged]
----------------------------------------------------------------------------
Term symbol: 1 (-) B1u R^2 = 4.05126e-07
Total energy: -153.9923889188 a.u.
Excitation energy: 3.928196 eV
Osc. strength: 0.000000
Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000]
<i|r^2|0> [a.u.]: [ 0.000000, 0.000000, 0.000000]
V1^2 = 0.8628, V2^2 = 0.1372
Important amplitudes:
occ i occ j vir a vir b v
-------------------------------------------------------------
1 (B3g) A 4 (B3u) B 0.8197
1 (B3g) A 7 (B3u) B 0.2680
-------------------------------------------------------------
----------------------------------------------------------------------------
Excited state 7 (B3g) [converged]
----------------------------------------------------------------------------
Term symbol: 1 (-) B2g R^2 = 1.06346e-08
Total energy: -153.9921941496 a.u.
Excitation energy: 3.933496 eV
Osc. strength: 0.000000
Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000]
<i|r^2|0> [a.u.]: [ 0.000000, 0.000000, 0.000000]
V1^2 = 0.9176, V2^2 = 0.0824
Important amplitudes:
occ i occ j vir a vir b v
-------------------------------------------------------------
1 (B3g) A 5 (Ag ) B 0.9219
1 (B3g) A 7 (Ag ) B 0.1943
-------------------------------------------------------------
----------------------------------------------------------------------------
Excited state 8 (Au) [not converged]
----------------------------------------------------------------------------
Term symbol: 2 (-) B1u R^2 = 4.27559e-04
Total energy: -153.9840981293 a.u.
Excitation energy: 4.153800 eV
V1^2 = 0.1182, V2^2 = 0.8818
Important amplitudes:
occ i occ j vir a vir b v
-------------------------------------------------------------
1 (B2g) A 1 (B3g) A 4 (B3u) A 1 (B2g) B 0.3732
3 (B2u) A 1 (B2g) B -0.2734
-------------------------------------------------------------
----------------------------------------------------------------------------
Excited state 9 (B1u) [converged]
----------------------------------------------------------------------------
Term symbol: 1 (-) Au R^2 = 1.52143e-08
Total energy: -153.9830938845 a.u.
Excitation energy: 4.181127 eV
Osc. strength: 0.000000
Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000]
<i|r^2|0> [a.u.]: [ 0.000000, 0.000000, 0.000000]
V1^2 = 0.9239, V2^2 = 0.0761
Important amplitudes:
occ i occ j vir a vir b v
-------------------------------------------------------------
1 (B3g) A 4 (B2u) B 0.9289
1 (B3g) A 6 (B2u) B 0.1760
-------------------------------------------------------------
----------------------------------------------------------------------------
Excited state 10 (B3g) [converged]
----------------------------------------------------------------------------
Term symbol: 2 (-) B2g R^2 = 4.94643e-07
Total energy: -153.9829882039 a.u.
Excitation energy: 4.184003 eV
Osc. strength: 0.000000
Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000]
<i|r^2|0> [a.u.]: [ 0.000000, 0.000000, 0.000000]
V1^2 = 0.0129, V2^2 = 0.9871
Important amplitudes:
occ i occ j vir a vir b v
-------------------------------------------------------------
1 (B2g) A 1 (B3g) A 5 (Ag ) A 1 (B2g) B -0.4192
1 (B2g) A 1 (B3g) A 5 (Ag ) A 2 (B2g) B -0.1909
-------------------------------------------------------------
----------------------------------------------------------------------------
Excited state 11 (B1u) [converged]
----------------------------------------------------------------------------
Term symbol: 2 (-) Au R^2 = 4.68136e-07
Total energy: -153.9736121076 a.u.
Excitation energy: 4.439139 eV
Osc. strength: 0.000000
Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000]
<i|r^2|0> [a.u.]: [ 0.000000, 0.000000, 0.000000]
V1^2 = 0.0109, V2^2 = 0.9891
Important amplitudes:
occ i occ j vir a vir b v
-------------------------------------------------------------
1 (B2g) A 1 (B3g) A 4 (B2u) A 1 (B2g) B 0.4276
1 (B2g) A 1 (B3g) A 4 (B2u) A 2 (B2g) B 0.1941
-------------------------------------------------------------
----------------------------------------------------------------------------
Excited state 12 (B2u) [converged]
----------------------------------------------------------------------------
Term symbol: 1 (-) B3u R^2 = 8.24126e-09
Total energy: -153.9670610796 a.u.
Excitation energy: 4.617402 eV
Osc. strength: 0.000000
Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000]
<i|r^2|0> [a.u.]: [ 0.000000, 0.000000, 0.000000]
V1^2 = 0.3522, V2^2 = 0.6478
Important amplitudes:
occ i occ j vir a vir b v
-------------------------------------------------------------
1 (B2g) A 2 (Au ) B -0.3569
1 (B1u) A 1 (B3g) B 0.3272
-------------------------------------------------------------
----------------------------------------------------------------------------
Excited state 13 (B2u) [not converged]
----------------------------------------------------------------------------
Term symbol: 2 (-) B3u R^2 = 2.73410e-06
Total energy: -153.9593427189 a.u.
Excitation energy: 4.827429 eV
V1^2 = 0.8585, V2^2 = 0.1415
Important amplitudes:
occ i occ j vir a vir b v
-------------------------------------------------------------
1 (B3g) A 2 (B1u) B 0.9207
1 (B2g) A 1 (B3g) A 2 (B1u) A 1 (B2g) B 0.1054
-------------------------------------------------------------
----------------------------------------------------------------------------
Excited state 14 (B2g) [converged]
----------------------------------------------------------------------------
Term symbol: 1 (-) B3g R^2 = 5.90640e-09
Total energy: -153.9560928293 a.u.
Excitation energy: 4.915863 eV
Osc. strength: 0.000000
Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000]
<i|r^2|0> [a.u.]: [ 0.000000, 0.000000, 0.000000]
V1^2 = 0.9214, V2^2 = 0.0786
Important amplitudes:
occ i occ j vir a vir b v
-------------------------------------------------------------
1 (B3g) A 3 (B1g) B 0.9055
1 (B3g) A 5 (B1g) B -0.2066
-------------------------------------------------------------
----------------------------------------------------------------------------
Excited state 15 (B2g) [converged]
----------------------------------------------------------------------------
Term symbol: 2 (-) B3g R^2 = 7.61960e-07
Total energy: -153.9450201522 a.u.
Excitation energy: 5.217166 eV
Osc. strength: 0.000000
Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000]
<i|r^2|0> [a.u.]: [ 0.000000, 0.000000, 0.000000]
V1^2 = 0.0100, V2^2 = 0.9900
Important amplitudes:
occ i occ j vir a vir b v
-------------------------------------------------------------
1 (B2g) A 1 (B3g) A 3 (B1g) A 1 (B2g) B -0.4167
1 (B2g) A 1 (B3g) A 3 (B1g) A 2 (B2g) B -0.1904
-------------------------------------------------------------
----------------------------------------------------------------------------
Excited state 16 (B3u) [converged]
----------------------------------------------------------------------------
Term symbol: 2 (-) B2u R^2 = 8.61643e-07
Total energy: -153.9394147067 a.u.
Excitation energy: 5.369698 eV
Osc. strength: 0.000000
Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000]
<i|r^2|0> [a.u.]: [ 0.000000, 0.000000, 0.000000]
V1^2 = 0.5918, V2^2 = 0.4082
Important amplitudes:
occ i occ j vir a vir b v
-------------------------------------------------------------
1 (B3g) A 1 (Au ) B -0.4582
1 (B3g) A 2 (Au ) B -0.4293
-------------------------------------------------------------
----------------------------------------------------------------------------
--------------------------------------------------------------------------------
Time of ADC calculation: CPU 648.86 s wall 652.20 s
Time of ADC calculation: CPU 85.33 s wall 87.54 s
================================================================================
--------------------------------------------------------------
@ -1186,10 +576,10 @@ $end
XZZZ -0.0000 YZZZ 0.0000 ZZZZ -38.9819
-----------------------------------------------------------------
Archival summary:
1\1\compute-3-0.local\SP\HF\6-31+G*\44(3)\emonino\MonJan2516:57:542021MonJan2516:57:542021\0\\#,HF,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\\@
1\1\compute-3-0.local\SP\HF\6-31+G*\44(3)\emonino\TueMar2310:30:042021TueMar2310:30:042021\0\\#,HF,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: 654.55s(wall), 650.46s(cpu)
Mon Jan 25 16:57:54 2021
Total job time: 89.62s(wall), 86.93s(cpu)
Tue Mar 23 10:30:04 2021
*************************************************************
* *

3
SF-ADC/sf-adc3/AVDZ/CBD_sf_adc3_avdz.inp
View File

@ -21,8 +21,7 @@ METHOD = ADC(3)
BASIS = aug-cc-pVDZ
MEM_TOTAL = 4000
MEM_STATIC = 100
SF_STATES = 2
PURECART = 1111
SF_STATES = [2,2,0,0,0,0,0,0]
SPIN_FLIP = TRUE
UNRESTRICTED = TRUE
RPA = FALSE

5
SF-ADC/sf-adc3/q_chem
View File

@ -1,11 +1,12 @@
#!/bin/bash
#SBATCH --job-name=SF-ADC3
#SBATCH --nodes=1
#SBATCH -n 4
#SBATCH -n 8
#SBATCH -p q-chem
#SBATCH --mem=20000
#g09 cbutadiene_opt.com
qchem AVQZ/CBD_sf_adc3_avqz.inp AVQZ/CBD_sf_adc3_avqz.log
qchem AVDZ/CBD_sf_adc3_avdz.inp AVDZ/CBD_sf_adc3_avdz.log